################################################################################
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
#           CIF file created and formatted by CRYSCALC (ver. 20.11)            #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Date of archive creation: 18-03-2021 at 10:45:10                             #
#                                                                              #
# Input CIF files:                                                             #
#  1. job.cif                                                                  #
#  2. import.cif                                                               #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Date of experiment: 16 novembre 2018                                         #
# Experimenter      : Vincent Dorcet                                           #
#                                                                              #
# Instrument        : APEXII Bruker-AXS                                        #
# Laboratory        : CDIFX/ISCR (UMR6226 Rennes)                              #
# CDIFX ID          : 20-                                                      #
# Sample ID         : CNINOMe                                                  #
# Proposer          : B. Boitrel [OMC/ISCR]                                    #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Please use the following crystallographer details for CIF file deposition    #
# at CCDC or FIZ Karsruhe :                                                    #
#                                                                              #
# Crystallographer name : Vincent DORCET                                       #
# Publishing name :       Vincent DORCET                                       #
# Email adress :          thierry.roisnel@univ-rennes1.fr                      #
# Affiliation :           CDIFX ISCR CNRS Univ Rennes                          #
# Country :               France                                               #
# ORCID ID :                                                                   #
#                                                                              #
# Please use the following address for further publication:                    #
#                                                                              #
# Vincent Dorcet                                                               #
# Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) UMR 6226 #
# F-35000 Rennes, France                                                       #
#                                                                              #
################################################################################


data_3i

#------------------------------------------------------------------------------#
# Date of experiment: 16 novembre 2018                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#
 

_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety              'C65 H47 N7 O6, C H Cl3, C H4 O'
_chemical_formula_sum                 'C67 H52 Cl3 N7 O7'
_chemical_formula_weight               1173.50
_chemical_compound_source             'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#
 

_space_group_crystal_system              monoclinic
_space_group_name_H-M_alt                'P 21/n'
_space_group_name_Hall                   '-P 2yn'
_space_group_IT_number                    14
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                         14.1676(17)
_cell_length_b                         16.033(2)
_cell_length_c                         24.954(4)
_cell_angle_alpha                      90
_cell_angle_beta                       93.491(5)
_cell_angle_gamma                      90
_cell_volume                           5657.9(14)
_cell_formula_units_Z                  4
_cell_measurement_temperature          150(2)
_cell_measurement_reflns_used          8490
_cell_measurement_theta_min            2.5787
_cell_measurement_theta_max            27.2062
_cell_measurement_wavelength           0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#
 
_diffrn_orient_matrix_UB_11  -0.0361058
_diffrn_orient_matrix_UB_21  -0.0173321
_diffrn_orient_matrix_UB_31  -0.0582802
_diffrn_orient_matrix_UB_12   0.0534921
_diffrn_orient_matrix_UB_22  -0.0048073
_diffrn_orient_matrix_UB_32  -0.0317098
_diffrn_orient_matrix_UB_13   0.0011998
_diffrn_orient_matrix_UB_23  -0.0393274
_diffrn_orient_matrix_UB_33   0.0079860


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#
 
_exptl_crystal_description             prism
_exptl_crystal_colour                  black
_exptl_crystal_size_max                0.420
_exptl_crystal_size_mid                0.270
_exptl_crystal_size_min                0.150
_exptl_crystal_density_meas            ?                               
_exptl_crystal_density_diffrn          1.378                           
_exptl_crystal_density_method          ?                               
_exptl_crystal_F_000                   2440                            
_exptl_special_details
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu                         0.226
_exptl_absorpt_correction_type                       multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min                         0.627
_exptl_absorpt_correction_T_max                         0.967

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#
 
# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :  2                                              #
# Total length of scans  [*] :   208.00 (deg.)                                 #
# Total number of frames [*] :      208                                        #
# Rotation speed         [*] :    20.00 sec./deg.                              #
# Total exposition time  [*] :      1 h   9.3 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Option                     : shutterless mode                                #
#                                                                              #
#    Scan  Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      20.0   1.00     34.0     208   0.27 270.94 348.00  23.00 150.00  #
#  2 Fast      2.0   1.00     50.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type         'D8 VENTURE Bruker AXS'
_diffrn_measurement_method              'rotation images'
_diffrn_detector                        '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean        8.33
_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_probe                 x-ray
_diffrn_radiation_source                'fine-focus sealed tube'
_diffrn_radiation_monochromator         graphite
_diffrn_reflns_av_uneti/neti            0.1230
_diffrn_reflns_av_r_equivalents         0.1462
_diffrn_reflns_number                   44667
_diffrn_reflns_limit_h_min             -17
_diffrn_reflns_limit_h_max              18
_diffrn_reflns_limit_k_min             -18
_diffrn_reflns_limit_k_max              20
_diffrn_reflns_limit_l_min             -32
_diffrn_reflns_limit_l_max              32
_diffrn_reflns_theta_min                2.121
_diffrn_reflns_theta_max                27.485
_diffrn_reflns_theta_full               25.000
_diffrn_measured_fraction_theta_full    0.956
_diffrn_measured_fraction_theta_max     0.946
_reflns_number_total                    12300
_reflns_number_gt                       6246
_reflns_threshold_expression            >2sigma(I)

_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#
 
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material   'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#
 
_refine_special_details
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
        'w=1/[σ²(Fo²)+(0.1063P)²+13.4401P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          mixed
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              .
_refine_ls_number_reflns                12300
_refine_ls_number_parameters            789
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.1891
_refine_ls_R_factor_gt                  0.0968
_refine_ls_wR_factor_ref                0.2795
_refine_ls_wR_factor_gt                 0.2284
_refine_ls_goodness_of_fit_ref          1.031
_refine_ls_restrained_S_all             1.031
_refine_ls_shift/su_max                 0.007
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                1.494
_refine_diff_density_min               -1.262
_refine_diff_density_rms                0.080

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
C   C    0.0033  0.0016  'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H   H    0.0000  0.0000  'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl  Cl   0.1484  0.1585  'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N   N    0.0061  0.0033  'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O   O    0.0106  0.0060  'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_site_symmetry_order
    _atom_site_calc_flag
    _atom_site_refinement_flags_posn
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
N1   N   0.5456(2)    0.4884(2)    0.36109(14)  0.0250(8)   Uani 1 1 d    .     .  . . . 
H1N  H   0.538(3)     0.461(3)     0.3920(19)   0.030       Uiso 1 1 d    .     U  . . . 
N2   N   0.4570(2)    0.3320(2)    0.38611(14)  0.0256(8)   Uani 1 1 d    .     .  . . . 
N3   N   0.5433(2)    0.3307(2)    0.49533(14)  0.0237(8)   Uani 1 1 d    .     .  . . . 
H3N  H   0.535(3)     0.362(3)     0.4687(19)   0.028       Uiso 1 1 d    .     U  . . . 
N4   N   0.6270(2)    0.4901(2)    0.47101(13)  0.0228(8)   Uani 1 1 d    .     .  . . . 
C1   C   0.5981(3)    0.5609(3)    0.35934(16)  0.0243(10)  Uani 1 1 d    .     .  . . . 
C2   C   0.5940(3)    0.5860(3)    0.30407(17)  0.0290(10)  Uani 1 1 d    .     .  . . . 
H2   H   0.624747     0.633093     0.289986     0.035       Uiso 1 1 calc R     U  . . . 
C3   C   0.5386(3)    0.5310(3)    0.27541(18)  0.0308(11)  Uani 1 1 d    .     .  . . . 
H3   H   0.523470     0.533464     0.237828     0.037       Uiso 1 1 calc R     U  . . . 
C4   C   0.5069(3)    0.4687(3)    0.31094(17)  0.0271(10)  Uani 1 1 d    .     .  . . . 
C5   C   0.4456(3)    0.4023(3)    0.29816(17)  0.0281(10)  Uani 1 1 d    .     .  . . . 
C6   C   0.4183(3)    0.3409(3)    0.33447(17)  0.0261(10)  Uani 1 1 d    .     .  . . . 
C7   C   0.3502(3)    0.2761(3)    0.32115(19)  0.0351(12)  Uani 1 1 d    .     .  . . . 
H7   H   0.314520     0.269428     0.287958     0.042       Uiso 1 1 calc R     U  . . . 
C8   C   0.3470(3)    0.2271(3)    0.3645(2)    0.0347(11)  Uani 1 1 d    .     .  . . . 
H8   H   0.308045     0.179566     0.368297     0.042       Uiso 1 1 calc R     U  . . . 
C9   C   0.4158(3)    0.2617(3)    0.40477(17)  0.0276(10)  Uani 1 1 d    .     .  . . . 
C10  C   0.4388(3)    0.2219(3)    0.45375(17)  0.0281(10)  Uani 1 1 d    .     .  . . . 
C11  C   0.5010(3)    0.2542(3)    0.49451(17)  0.0250(10)  Uani 1 1 d    .     .  . . . 
C12  C   0.5329(3)    0.2133(3)    0.54325(19)  0.0326(11)  Uani 1 1 d    .     .  . . . 
H12  H   0.514510     0.159245     0.554224     0.039       Uiso 1 1 calc R     U  . . . 
C13  C   0.5935(3)    0.2644(3)    0.57090(18)  0.0298(11)  Uani 1 1 d    .     .  . . . 
H13  H   0.626143     0.252060     0.604355     0.036       Uiso 1 1 calc R     U  . . . 
C14  C   0.6004(3)    0.3402(3)    0.54139(16)  0.0226(9)   Uani 1 1 d    .     .  . . . 
C15  C   0.6516(3)    0.4114(3)    0.55617(16)  0.0225(9)   Uani 1 1 d    .     .  . . . 
C16  C   0.6556(3)    0.4846(3)    0.52433(16)  0.0221(9)   Uani 1 1 d    .     .  . . . 
C17  C   0.6969(3)    0.5617(3)    0.54342(17)  0.0270(10)  Uani 1 1 d    .     .  . . . 
H17  H   0.720236     0.573399     0.579122     0.032       Uiso 1 1 calc R     U  . . . 
C18  C   0.6964(3)    0.6141(3)    0.50136(16)  0.0253(10)  Uani 1 1 d    .     .  . . . 
H18  H   0.719233     0.669864     0.501415     0.030       Uiso 1 1 calc R     U  . . . 
C19  C   0.6538(3)    0.5681(3)    0.45569(16)  0.0230(9)   Uani 1 1 d    .     .  . . . 
C20  C   0.6456(3)    0.6005(3)    0.40305(17)  0.0244(10)  Uani 1 1 d    .     .  . . . 
C21  C   0.3982(3)    0.1382(3)    0.46351(18)  0.0334(11)  Uani 1 1 d    .     .  . . . 
C22  C   0.3351(4)    0.1269(4)    0.5036(2)    0.0431(13)  Uani 1 1 d    .     .  . . . 
H22  H   0.317939     0.173094     0.524699     0.052       Uiso 1 1 calc R     U  . . . 
C23  C   0.2972(5)    0.0488(4)    0.5130(2)    0.0550(16)  Uani 1 1 d    .     .  . . . 
H23  H   0.254164     0.042018     0.540406     0.066       Uiso 1 1 calc R     U  . . . 
C24  C   0.3217(5)   -0.0192(4)    0.4825(2)    0.0560(17)  Uani 1 1 d    .     .  . . . 
H24  H   0.296784    -0.072815     0.489651     0.067       Uiso 1 1 calc R     U  . . . 
C25  C   0.3829(4)   -0.0091(3)    0.4413(2)    0.0443(13)  Uani 1 1 d    .     .  . . . 
H25  H   0.397684    -0.055077     0.419294     0.053       Uiso 1 1 calc R     U  . . . 
C26  C   0.4218(3)    0.0686(3)    0.43257(19)  0.0354(12)  Uani 1 1 d    .     .  . . . 
N27  N   0.4887(3)    0.0814(3)    0.39314(16)  0.0363(10)  Uani 1 1 d    .     .  . . . 
H27N H   0.521(4)     0.126(4)     0.400(2)     0.044       Uiso 1 1 d    .     U  . . . 
C28  C   0.4927(3)    0.0457(3)    0.3444(2)    0.0362(12)  Uani 1 1 d    .     .  . . . 
O29  O   0.4497(3)   -0.0179(3)    0.33128(17)  0.0639(13)  Uani 1 1 d    .     .  . . . 
C30  C   0.5530(3)    0.0917(3)    0.30678(18)  0.0326(11)  Uani 1 1 d    .     .  . . . 
C31  C   0.5760(4)    0.0526(3)    0.2592(2)    0.0415(13)  Uani 1 1 d    .     .  . . . 
H31  H   0.554510    -0.002422     0.251421     0.050       Uiso 1 1 calc R     U  . . . 
C32  C   0.6302(4)    0.0947(4)    0.2234(2)    0.0457(14)  Uani 1 1 d    .     .  . . . 
H32  H   0.644383     0.068593     0.190638     0.055       Uiso 1 1 calc R     U  . . . 
C33  C   0.6639(3)    0.1741(3)    0.23470(19)  0.0356(12)  Uani 1 1 d    .     .  . . . 
H33  H   0.702852     0.201193     0.210358     0.043       Uiso 1 1 calc R     U  . . . 
C34  C   0.6412(3)    0.2146(3)    0.28159(17)  0.0284(10)  Uani 1 1 d    .     .  . . . 
C35  C   0.5840(3)    0.1726(3)    0.31643(18)  0.0299(11)  Uani 1 1 d    .     .  . . . 
H35  H   0.565599     0.200495     0.347748     0.036       Uiso 1 1 calc R     U  . . . 
C36  C   0.6761(3)    0.3004(3)    0.29619(17)  0.0285(10)  Uani 1 1 d    .     .  . . . 
H36A H   0.625815     0.330357     0.314243     0.034       Uiso 1 1 calc R     U  . . . 
H36B H   0.687631     0.331075     0.262786     0.034       Uiso 1 1 calc R     U  . . . 
C37  C   0.7675(3)    0.3020(3)    0.33320(17)  0.0262(10)  Uani 1 1 d    .     .  . . . 
C38  C   0.7567(3)    0.2465(3)    0.37937(19)  0.0363(12)  Uani 1 1 d    .     .  . . . 
N39  N   0.7444(4)    0.2056(4)    0.4153(2)    0.0676(16)  Uani 1 1 d    .     .  . . . 
C40  C   0.8519(3)    0.2723(3)    0.3019(2)    0.0341(12)  Uani 1 1 d    .     .  . . . 
O41  O   0.8658(3)    0.3252(3)    0.26277(14)  0.0484(10)  Uani 1 1 d    .     .  . . . 
H41O H   0.926(4)     0.314(4)     0.256(2)     0.058       Uiso 1 1 d    .     U  . . . 
O42  O   0.8973(3)    0.2125(3)    0.31230(17)  0.0565(11)  Uani 1 1 d    .     .  . . . 
C51  C   0.7106(3)    0.4076(3)    0.60812(17)  0.0242(9)   Uani 1 1 d    .     .  . . . 
C52  C   0.6702(3)    0.3995(3)    0.65702(17)  0.0289(10)  Uani 1 1 d    .     .  . . . 
H52  H   0.603319     0.399222     0.658088     0.035       Uiso 1 1 calc R     U  . . . 
C53  C   0.7258(3)    0.3919(3)    0.70440(19)  0.0378(12)  Uani 1 1 d    .     .  . . . 
H53  H   0.696917     0.386686     0.737606     0.045       Uiso 1 1 calc R     U  . . . 
C54  C   0.8229(4)    0.3917(4)    0.7035(2)    0.0458(14)  Uani 1 1 d    .     .  . . . 
H54  H   0.860806     0.386353     0.736000     0.055       Uiso 1 1 calc R     U  . . . 
C55  C   0.8655(3)    0.3995(4)    0.65499(19)  0.0421(14)  Uani 1 1 d    .     .  . . . 
H55  H   0.932446     0.400045     0.654298     0.051       Uiso 1 1 calc R     U  . . . 
C56  C   0.8096(3)    0.4064(3)    0.60769(18)  0.0317(11)  Uani 1 1 d    .     .  . . . 
N57  N   0.8486(3)    0.4122(3)    0.55722(15)  0.0340(10)  Uani 1 1 d    .     .  . . . 
H57N H   0.811(4)     0.425(3)     0.533(2)     0.041       Uiso 1 1 d    .     U  . . . 
C58  C   0.9355(3)    0.3917(3)    0.54146(18)  0.0292(11)  Uani 1 1 d    .     .  . . . 
O59  O   1.0006(2)    0.3704(2)    0.57259(14)  0.0439(9)   Uani 1 1 d    .     .  . . . 
C60  C   0.9437(3)    0.3968(3)    0.48232(18)  0.0282(10)  Uani 1 1 d    .     .  . . . 
C61  C   1.0331(3)    0.4019(3)    0.46229(19)  0.0358(12)  Uani 1 1 d    .     .  . . . 
H61  H   1.087728     0.400615     0.486343     0.043       Uiso 1 1 calc R     U  . . . 
C62  C   1.0431(3)    0.4089(4)    0.4080(2)    0.0421(13)  Uani 1 1 d    .     .  . . . 
H62  H   1.104360     0.414328     0.394939     0.051       Uiso 1 1 calc R     U  . . . 
C63  C   0.9645(3)    0.4080(3)    0.37238(19)  0.0373(12)  Uani 1 1 d    .     .  . . . 
H63  H   0.972009     0.412876     0.334947     0.045       Uiso 1 1 calc R     U  . . . 
C64  C   0.8745(3)    0.3999(3)    0.39104(18)  0.0272(10)  Uani 1 1 d    .     .  . . . 
C65  C   0.8655(3)    0.3946(3)    0.44564(17)  0.0273(10)  Uani 1 1 d    .     .  . . . 
H65  H   0.804149     0.389309     0.458658     0.033       Uiso 1 1 calc R     U  . . . 
C66  C   0.7868(3)    0.3923(3)    0.35317(18)  0.0281(10)  Uani 1 1 d    .     .  . . . 
H66A H   0.794183     0.428850     0.321735     0.034       Uiso 1 1 calc R     U  . . . 
H66B H   0.731396     0.412290     0.371784     0.034       Uiso 1 1 calc R     U  . . . 
C71  C   0.4084(3)    0.3927(3)    0.24098(17)  0.0298(11)  Uani 0.746(13)  1 d    .  .  P   A 1 
C72  C   0.4642(7)    0.3605(9)    0.2037(4)    0.066(4)    Uani 0.746(13)  1 d    .  .  P   A 1 
H72  H   0.529007     0.349246     0.213038     0.080       Uiso 0.746(13)  1 calc R  U  P   A 1 
C73  C   0.4275(12)   0.3442(10)   0.1528(7)    0.071(6)    Uani 0.746(13)  1 d    .  .  P   A 1 
H73  H   0.466480     0.317689     0.128184     0.086       Uiso 0.746(13)  1 calc R  U  P   A 1 
C74  C   0.3373(4)    0.3645(3)    0.13603(19)  0.0382(12)  Uani 0.746(13)  1 d    .  .  P   A 1 
C75  C   0.2801(6)    0.4009(6)    0.1744(3)    0.037(2)    Uani 0.746(13)  1 d    .  .  P   A 1 
H75  H   0.216409     0.415108     0.164308     0.044       Uiso 0.746(13)  1 calc R  U  P   A 1 
C76  C   0.3152(6)    0.4158(6)    0.2258(3)    0.0335(19)  Uani 0.746(13)  1 d    .  .  P   A 1 
H76  H   0.276739     0.441554     0.251002     0.040       Uiso 0.746(13)  1 calc R  U  P   A 1 
C71B C   0.4084(3)    0.3927(3)    0.24098(17)  0.0298(11)  Uani 0.254(13)  1 d    .  .  P   A 2 
C72B C   0.433(2)     0.320(3)     0.2111(13)   0.066(4)    Uani 0.254(13)  1 d    .  .  P   A 2 
H72B H   0.468329     0.277563     0.229301     0.080       Uiso 0.254(13)  1 calc R  U  P   A 2 
C73B C   0.406(4)     0.309(4)     0.155(3)     0.071(6)    Uani 0.254(13)  1 d    .  .  P   A 2 
H73B H   0.433468     0.268572     0.132595     0.086       Uiso 0.254(13)  1 calc R  U  P   A 2 
C74B C   0.3373(4)    0.3645(3)    0.13603(19)  0.0382(12)  Uani 0.254(13)  1 d    .  .  P   A 2 
C75B C   0.3071(17)   0.4312(19)   0.1608(10)   0.037(2)    Uani 0.254(13)  1 d    .  .  P   A 2 
H75B H   0.265040     0.470920     0.144118     0.044       Uiso 0.254(13)  1 calc R  U  P   A 2 
C76B C   0.3444(18)   0.438(2)     0.2155(10)   0.0335(19)  Uani 0.254(13)  1 d    .  .  P   A 2 
H76B H   0.318450     0.481327     0.235894     0.040       Uiso 0.254(13)  1 calc R  U  P   A 2 
O77  O   0.2971(3)    0.3510(3)    0.08585(14)  0.0575(11)  Uani 1 1 d    .     .  . . . 
C78  C   0.3502(5)    0.3142(5)    0.0479(2)    0.079(2)    Uani 1 1 d    .     .  . . . 
H78A H   0.400786     0.352225     0.038633     0.119       Uiso 1 1 calc R     U  . . . 
H78B H   0.309597     0.301748     0.015718     0.119       Uiso 1 1 calc R     U  . . . 
H78C H   0.377942     0.262291     0.062466     0.119       Uiso 1 1 calc R     U  . . . 
C81  C   0.6914(3)    0.6819(3)    0.39245(16)  0.0246(10)  Uani 1 1 d    .     .  . . . 
C82  C   0.6403(3)    0.7489(3)    0.36971(17)  0.0282(10)  Uani 1 1 d    .     .  . . . 
H82  H   0.574659     0.742211     0.360552     0.034       Uiso 1 1 calc R     U  . . . 
C83  C   0.6826(3)    0.8248(3)    0.36015(18)  0.0314(11)  Uani 1 1 d    .     .  . . . 
H83  H   0.646260     0.869496     0.344725     0.038       Uiso 1 1 calc R     U  . . . 
C84  C   0.7786(3)    0.8354(3)    0.37322(18)  0.0314(11)  Uani 1 1 d    .     .  . . . 
C85  C   0.8308(3)    0.7692(3)    0.39585(18)  0.0346(12)  Uani 1 1 d    .     .  . . . 
H85  H   0.896422     0.775899     0.404922     0.042       Uiso 1 1 calc R     U  . . . 
C86  C   0.7876(3)    0.6941(3)    0.40511(17)  0.0286(10)  Uani 1 1 d    .     .  . . . 
H86  H   0.824215     0.649509     0.420494     0.034       Uiso 1 1 calc R     U  . . . 
O87  O   0.8276(3)    0.9076(2)    0.36482(15)  0.0473(10)  Uani 1 1 d    .     .  . . . 
C88  C   0.7783(5)    0.9747(4)    0.3386(2)    0.0563(16)  Uani 1 1 d    .     .  . . . 
H88A H   0.753233     0.956559     0.302995     0.084       Uiso 1 1 calc R     U  . . . 
H88B H   0.821637     1.021667     0.334689     0.084       Uiso 1 1 calc R     U  . . . 
H88C H   0.725953     0.992215     0.359922     0.084       Uiso 1 1 calc R     U  . . . 
C91  C   1.1030(5)    0.2993(5)    0.2485(3)    0.088(3)    Uani 1 1 d    .     .  . . . 
H91A H   1.121909     0.340957     0.275756     0.132       Uiso 1 1 calc R     U  . . . 
H91B H   1.155248     0.289778     0.225193     0.132       Uiso 1 1 calc R     U  . . . 
H91C H   1.087241     0.246869     0.266056     0.132       Uiso 1 1 calc R     U  . . . 
O92  O   1.0252(3)    0.3276(3)    0.21806(17)  0.0586(11)  Uani 1 1 d    .     .  . . . 
H92  H   1.039964     0.370286     0.200910     0.088       Uiso 1 1 calc R     U  . . . 
C101 C   1.0292(6)    0.1315(6)    0.4094(3)    0.097(3)    Uani 1 1 d    .     .  . . . 
H101 H   0.981641     0.169231     0.390686     0.116       Uiso 1 1 calc R     U  . . . 
Cl1  Cl  1.0786(3)    0.1819(2)    0.46495(18)  0.1821(17)  Uani 1 1 d    .     .  . . . 
Cl2  Cl  1.1106(2)    0.1006(3)    0.36401(13)  0.1790(18)  Uani 1 1 d    .     .  . . . 
Cl3  Cl  0.9728(3)    0.0443(2)    0.42986(18)  0.1753(16)  Uani 1 1 d    .     .  . . . 



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
N1   C4   1.372(5)    .           ?           
N1   C1   1.382(6)    .           ?           
N1   H1N  0.90(5)     .           ?           
N2   C9   1.366(6)    .           ?           
N2   C6   1.377(5)    .           ?           
N3   C11  1.365(6)    .           ?           
N3   C14  1.373(5)    .           ?           
N3   H3N  0.84(5)     .           ?           
N4   C19  1.369(6)    .           ?           
N4   C16  1.370(5)    .           ?           
C1   C20  1.399(6)    .           ?           
C1   C2   1.434(6)    .           ?           
C2   C3   1.355(6)    .           ?           
C2   H2   0.9500      .           ?           
C3   C4   1.426(6)    .           ?           
C3   H3   0.9500      .           ?           
C4   C5   1.398(7)    .           ?           
C5   C6   1.408(6)    .           ?           
C5   C71B 1.498(6)    .           ?           
C5   C71  1.498(6)    .           ?           
C6   C7   1.442(6)    .           ?           
C7   C8   1.339(7)    .           ?           
C7   H7   0.9500      .           ?           
C8   C9   1.465(6)    .           ?           
C8   H8   0.9500      .           ?           
C9   C10  1.399(6)    .           ?           
C10  C11  1.403(6)    .           ?           
C10  C21  1.486(7)    .           ?           
C11  C12  1.431(6)    .           ?           
C12  C13  1.346(7)    .           ?           
C12  H12  0.9500      .           ?           
C13  C14  1.428(6)    .           ?           
C13  H13  0.9500      .           ?           
C14  C15  1.390(6)    .           ?           
C15  C16  1.420(6)    .           ?           
C15  C51  1.501(6)    .           ?           
C16  C17  1.437(6)    .           ?           
C17  C18  1.345(6)    .           ?           
C17  H17  0.9500      .           ?           
C18  C19  1.458(6)    .           ?           
C18  H18  0.9500      .           ?           
C19  C20  1.411(6)    .           ?           
C20  C81  1.488(6)    .           ?           
C21  C22  1.393(7)    .           ?           
C21  C26  1.408(7)    .           ?           
C22  C23  1.387(8)    .           ?           
C22  H22  0.9500      .           ?           
C23  C24  1.387(8)    .           ?           
C23  H23  0.9500      .           ?           
C24  C25  1.394(8)    .           ?           
C24  H24  0.9500      .           ?           
C25  C26  1.385(7)    .           ?           
C25  H25  0.9500      .           ?           
C26  N27  1.422(6)    .           ?           
N27  C28  1.349(6)    .           ?           
N27  H27N 0.86(5)     .           ?           
C28  O29  1.222(6)    .           ?           
C28  C30  1.501(7)    .           ?           
C30  C35  1.387(7)    .           ?           
C30  C31  1.397(7)    .           ?           
C31  C32  1.389(8)    .           ?           
C31  H31  0.9500      .           ?           
C32  C33  1.383(8)    .           ?           
C32  H32  0.9500      .           ?           
C33  C34  1.393(6)    .           ?           
C33  H33  0.9500      .           ?           
C34  C35  1.398(6)    .           ?           
C34  C36  1.498(7)    .           ?           
C35  H35  0.9500      .           ?           
C36  C37  1.544(6)    .           ?           
C36  H36A 0.9900      .           ?           
C36  H36B 0.9900      .           ?           
C37  C38  1.471(7)    .           ?           
C37  C40  1.543(6)    .           ?           
C37  C66  1.550(6)    .           ?           
C38  N39  1.132(6)    .           ?           
C40  O42  1.175(6)    .           ?           
C40  O41  1.317(6)    .           ?           
O41  H41O 0.90(6)     .           ?           
C51  C52  1.385(6)    .           ?           
C51  C56  1.403(6)    .           ?           
C52  C53  1.386(6)    .           ?           
C52  H52  0.9500      .           ?           
C53  C54  1.377(7)    .           ?           
C53  H53  0.9500      .           ?           
C54  C55  1.390(7)    .           ?           
C54  H54  0.9500      .           ?           
C55  C56  1.385(6)    .           ?           
C55  H55  0.9500      .           ?           
C56  N57  1.409(6)    .           ?           
N57  C58  1.355(6)    .           ?           
N57  H57N 0.82(5)     .           ?           
C58  O59  1.218(5)    .           ?           
C58  C60  1.490(6)    .           ?           
C60  C61  1.392(6)    .           ?           
C60  C65  1.394(6)    .           ?           
C61  C62  1.374(7)    .           ?           
C61  H61  0.9500      .           ?           
C62  C63  1.382(7)    .           ?           
C62  H62  0.9500      .           ?           
C63  C64  1.390(6)    .           ?           
C63  H63  0.9500      .           ?           
C64  C65  1.379(6)    .           ?           
C64  C66  1.519(6)    .           ?           
C65  H65  0.9500      .           ?           
C66  H66A 0.9900      .           ?           
C66  H66B 0.9900      .           ?           
C71  C72  1.359(10)   .           ?           
C71  C76  1.402(9)    .           ?           
C72  C73  1.370(19)   .           ?           
C72  H72  0.9500      .           ?           
C73  C74  1.359(18)   .           ?           
C73  H73  0.9500      .           ?           
C74  O77  1.361(6)    .           ?           
C74  C75  1.418(9)    .           ?           
C75  C76  1.368(10)   .           ?           
C75  H75  0.9500      .           ?           
C76  H76  0.9500      .           ?           
C71B C76B 1.30(3)     .           ?           
C71B C72B 1.43(4)     .           ?           
C72B C73B 1.45(7)     .           ?           
C72B H72B 0.9500      .           ?           
C73B C74B 1.37(6)     .           ?           
C73B H73B 0.9500      .           ?           
C74B C75B 1.32(3)     .           ?           
C74B O77  1.361(6)    .           ?           
C75B C76B 1.44(4)     .           ?           
C75B H75B 0.9500      .           ?           
C76B H76B 0.9500      .           ?           
O77  C78  1.377(7)    .           ?           
C78  H78A 0.9800      .           ?           
C78  H78B 0.9800      .           ?           
C78  H78C 0.9800      .           ?           
C81  C86  1.393(6)    .           ?           
C81  C82  1.397(6)    .           ?           
C82  C83  1.384(7)    .           ?           
C82  H82  0.9500      .           ?           
C83  C84  1.389(6)    .           ?           
C83  H83  0.9500      .           ?           
C84  O87  1.373(6)    .           ?           
C84  C85  1.393(7)    .           ?           
C85  C86  1.377(7)    .           ?           
C85  H85  0.9500      .           ?           
C86  H86  0.9500      .           ?           
O87  C88  1.421(7)    .           ?           
C88  H88A 0.9800      .           ?           
C88  H88B 0.9800      .           ?           
C88  H88C 0.9800      .           ?           
C91  O92  1.377(7)    .           ?           
C91  H91A 0.9800      .           ?           
C91  H91B 0.9800      .           ?           
C91  H91C 0.9800      .           ?           
O92  H92  0.8400      .           ?           
C101 Cl3  1.704(10)   .           ?           
C101 Cl1  1.717(9)    .           ?           
C101 Cl2  1.738(9)    .           ?           
C101 H101 1.0000      .           ?           

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
C4   N1   C1   110.5(4)     .       .       ?       
C4   N1   H1N  127(3)       .       .       ?       
C1   N1   H1N  122(3)       .       .       ?       
C9   N2   C6   104.5(4)     .       .       ?       
C11  N3   C14  110.4(4)     .       .       ?       
C11  N3   H3N  120(3)       .       .       ?       
C14  N3   H3N  130(3)       .       .       ?       
C19  N4   C16  105.1(3)     .       .       ?       
N1   C1   C20  126.3(4)     .       .       ?       
N1   C1   C2   106.0(4)     .       .       ?       
C20  C1   C2   127.7(4)     .       .       ?       
C3   C2   C1   108.2(4)     .       .       ?       
C3   C2   H2   125.9        .       .       ?       
C1   C2   H2   125.9        .       .       ?       
C2   C3   C4   108.8(4)     .       .       ?       
C2   C3   H3   125.6        .       .       ?       
C4   C3   H3   125.6        .       .       ?       
N1   C4   C5   126.3(4)     .       .       ?       
N1   C4   C3   106.4(4)     .       .       ?       
C5   C4   C3   127.3(4)     .       .       ?       
C4   C5   C6   125.2(4)     .       .       ?       
C4   C5   C71B 118.2(4)     .       .       ?       
C6   C5   C71B 116.5(4)     .       .       ?       
C4   C5   C71  118.2(4)     .       .       ?       
C6   C5   C71  116.5(4)     .       .       ?       
N2   C6   C5   124.4(4)     .       .       ?       
N2   C6   C7   111.4(4)     .       .       ?       
C5   C6   C7   124.1(4)     .       .       ?       
C8   C7   C6   106.9(4)     .       .       ?       
C8   C7   H7   126.5        .       .       ?       
C6   C7   H7   126.5        .       .       ?       
C7   C8   C9   106.2(4)     .       .       ?       
C7   C8   H8   126.9        .       .       ?       
C9   C8   H8   126.9        .       .       ?       
N2   C9   C10  126.3(4)     .       .       ?       
N2   C9   C8   111.0(4)     .       .       ?       
C10  C9   C8   122.5(4)     .       .       ?       
C9   C10  C11  124.6(4)     .       .       ?       
C9   C10  C21  118.8(4)     .       .       ?       
C11  C10  C21  116.5(4)     .       .       ?       
N3   C11  C10  126.7(4)     .       .       ?       
N3   C11  C12  106.5(4)     .       .       ?       
C10  C11  C12  126.8(4)     .       .       ?       
C13  C12  C11  108.4(4)     .       .       ?       
C13  C12  H12  125.8        .       .       ?       
C11  C12  H12  125.8        .       .       ?       
C12  C13  C14  108.4(4)     .       .       ?       
C12  C13  H13  125.8        .       .       ?       
C14  C13  H13  125.8        .       .       ?       
N3   C14  C15  125.7(4)     .       .       ?       
N3   C14  C13  106.4(4)     .       .       ?       
C15  C14  C13  127.8(4)     .       .       ?       
C14  C15  C16  124.6(4)     .       .       ?       
C14  C15  C51  116.8(4)     .       .       ?       
C16  C15  C51  118.5(4)     .       .       ?       
N4   C16  C15  125.3(4)     .       .       ?       
N4   C16  C17  110.9(4)     .       .       ?       
C15  C16  C17  123.7(4)     .       .       ?       
C18  C17  C16  107.3(4)     .       .       ?       
C18  C17  H17  126.4        .       .       ?       
C16  C17  H17  126.4        .       .       ?       
C17  C18  C19  106.0(4)     .       .       ?       
C17  C18  H18  127.0        .       .       ?       
C19  C18  H18  127.0        .       .       ?       
N4   C19  C20  126.1(4)     .       .       ?       
N4   C19  C18  110.7(4)     .       .       ?       
C20  C19  C18  123.2(4)     .       .       ?       
C1   C20  C19  124.5(4)     .       .       ?       
C1   C20  C81  117.0(4)     .       .       ?       
C19  C20  C81  118.5(4)     .       .       ?       
C22  C21  C26  118.3(5)     .       .       ?       
C22  C21  C10  120.4(5)     .       .       ?       
C26  C21  C10  121.2(4)     .       .       ?       
C23  C22  C21  120.7(5)     .       .       ?       
C23  C22  H22  119.6        .       .       ?       
C21  C22  H22  119.6        .       .       ?       
C22  C23  C24  120.3(5)     .       .       ?       
C22  C23  H23  119.9        .       .       ?       
C24  C23  H23  119.9        .       .       ?       
C23  C24  C25  120.0(5)     .       .       ?       
C23  C24  H24  120.0        .       .       ?       
C25  C24  H24  120.0        .       .       ?       
C26  C25  C24  119.5(5)     .       .       ?       
C26  C25  H25  120.3        .       .       ?       
C24  C25  H25  120.3        .       .       ?       
C25  C26  C21  121.1(5)     .       .       ?       
C25  C26  N27  121.8(5)     .       .       ?       
C21  C26  N27  117.1(4)     .       .       ?       
C28  N27  C26  129.0(4)     .       .       ?       
C28  N27  H27N 119(4)       .       .       ?       
C26  N27  H27N 111(4)       .       .       ?       
O29  C28  N27  123.3(5)     .       .       ?       
O29  C28  C30  122.4(4)     .       .       ?       
N27  C28  C30  114.3(4)     .       .       ?       
C35  C30  C31  118.7(5)     .       .       ?       
C35  C30  C28  122.5(4)     .       .       ?       
C31  C30  C28  118.8(5)     .       .       ?       
C32  C31  C30  119.7(5)     .       .       ?       
C32  C31  H31  120.1        .       .       ?       
C30  C31  H31  120.1        .       .       ?       
C33  C32  C31  120.9(5)     .       .       ?       
C33  C32  H32  119.6        .       .       ?       
C31  C32  H32  119.6        .       .       ?       
C32  C33  C34  120.5(5)     .       .       ?       
C32  C33  H33  119.8        .       .       ?       
C34  C33  H33  119.8        .       .       ?       
C33  C34  C35  118.0(5)     .       .       ?       
C33  C34  C36  122.9(4)     .       .       ?       
C35  C34  C36  119.1(4)     .       .       ?       
C30  C35  C34  122.2(4)     .       .       ?       
C30  C35  H35  118.9        .       .       ?       
C34  C35  H35  118.9        .       .       ?       
C34  C36  C37  114.4(4)     .       .       ?       
C34  C36  H36A 108.7        .       .       ?       
C37  C36  H36A 108.7        .       .       ?       
C34  C36  H36B 108.7        .       .       ?       
C37  C36  H36B 108.7        .       .       ?       
H36A C36  H36B 107.6        .       .       ?       
C38  C37  C40  109.3(4)     .       .       ?       
C38  C37  C36  109.6(4)     .       .       ?       
C40  C37  C36  109.9(3)     .       .       ?       
C38  C37  C66  109.8(4)     .       .       ?       
C40  C37  C66  108.8(4)     .       .       ?       
C36  C37  C66  109.5(4)     .       .       ?       
N39  C38  C37  176.7(6)     .       .       ?       
O42  C40  O41  125.7(5)     .       .       ?       
O42  C40  C37  124.9(5)     .       .       ?       
O41  C40  C37  109.4(4)     .       .       ?       
C40  O41  H41O 102(4)       .       .       ?       
C52  C51  C56  118.2(4)     .       .       ?       
C52  C51  C15  121.8(4)     .       .       ?       
C56  C51  C15  119.9(4)     .       .       ?       
C51  C52  C53  121.1(4)     .       .       ?       
C51  C52  H52  119.5        .       .       ?       
C53  C52  H52  119.5        .       .       ?       
C54  C53  C52  120.1(4)     .       .       ?       
C54  C53  H53  119.9        .       .       ?       
C52  C53  H53  119.9        .       .       ?       
C53  C54  C55  120.1(4)     .       .       ?       
C53  C54  H54  119.9        .       .       ?       
C55  C54  H54  119.9        .       .       ?       
C56  C55  C54  119.5(4)     .       .       ?       
C56  C55  H55  120.2        .       .       ?       
C54  C55  H55  120.2        .       .       ?       
C55  C56  C51  120.9(4)     .       .       ?       
C55  C56  N57  122.1(4)     .       .       ?       
C51  C56  N57  116.9(4)     .       .       ?       
C58  N57  C56  131.0(4)     .       .       ?       
C58  N57  H57N 114(4)       .       .       ?       
C56  N57  H57N 115(4)       .       .       ?       
O59  C58  N57  123.3(4)     .       .       ?       
O59  C58  C60  123.0(4)     .       .       ?       
N57  C58  C60  113.7(4)     .       .       ?       
C61  C60  C65  118.0(4)     .       .       ?       
C61  C60  C58  119.1(4)     .       .       ?       
C65  C60  C58  122.8(4)     .       .       ?       
C62  C61  C60  120.6(4)     .       .       ?       
C62  C61  H61  119.7        .       .       ?       
C60  C61  H61  119.7        .       .       ?       
C61  C62  C63  120.4(4)     .       .       ?       
C61  C62  H62  119.8        .       .       ?       
C63  C62  H62  119.8        .       .       ?       
C62  C63  C64  120.3(4)     .       .       ?       
C62  C63  H63  119.8        .       .       ?       
C64  C63  H63  119.8        .       .       ?       
C65  C64  C63  118.6(4)     .       .       ?       
C65  C64  C66  119.3(4)     .       .       ?       
C63  C64  C66  122.1(4)     .       .       ?       
C64  C65  C60  122.0(4)     .       .       ?       
C64  C65  H65  119.0        .       .       ?       
C60  C65  H65  119.0        .       .       ?       
C64  C66  C37  113.4(4)     .       .       ?       
C64  C66  H66A 108.9        .       .       ?       
C37  C66  H66A 108.9        .       .       ?       
C64  C66  H66B 108.9        .       .       ?       
C37  C66  H66B 108.9        .       .       ?       
H66A C66  H66B 107.7        .       .       ?       
C72  C71  C76  119.6(6)     .       .       ?       
C72  C71  C5   120.4(5)     .       .       ?       
C76  C71  C5   120.0(5)     .       .       ?       
C71  C72  C73  120.3(10)    .       .       ?       
C71  C72  H72  119.9        .       .       ?       
C73  C72  H72  119.9        .       .       ?       
C74  C73  C72  122.4(15)    .       .       ?       
C74  C73  H73  118.8        .       .       ?       
C72  C73  H73  118.8        .       .       ?       
C73  C74  O77  125.3(9)     .       .       ?       
C73  C74  C75  117.2(9)     .       .       ?       
O77  C74  C75  117.6(5)     .       .       ?       
C76  C75  C74  121.1(6)     .       .       ?       
C76  C75  H75  119.5        .       .       ?       
C74  C75  H75  119.5        .       .       ?       
C75  C76  C71  119.3(6)     .       .       ?       
C75  C76  H76  120.4        .       .       ?       
C71  C76  H76  120.4        .       .       ?       
C76B C71B C72B 112.4(19)    .       .       ?       
C76B C71B C5   127.2(13)    .       .       ?       
C72B C71B C5   119.8(15)    .       .       ?       
C71B C72B C73B 123(4)       .       .       ?       
C71B C72B H72B 118.4        .       .       ?       
C73B C72B H72B 118.4        .       .       ?       
C74B C73B C72B 113(5)       .       .       ?       
C74B C73B H73B 123.7        .       .       ?       
C72B C73B H73B 123.7        .       .       ?       
C75B C74B O77  115.4(11)    .       .       ?       
C75B C74B C73B 127(3)       .       .       ?       
O77  C74B C73B 117(3)       .       .       ?       
C74B C75B C76B 113(2)       .       .       ?       
C74B C75B H75B 123.4        .       .       ?       
C76B C75B H75B 123.4        .       .       ?       
C71B C76B C75B 129(2)       .       .       ?       
C71B C76B H76B 115.5        .       .       ?       
C75B C76B H76B 115.5        .       .       ?       
C74B O77  C78  119.0(4)     .       .       ?       
C74  O77  C78  119.0(4)     .       .       ?       
O77  C78  H78A 109.5        .       .       ?       
O77  C78  H78B 109.5        .       .       ?       
H78A C78  H78B 109.5        .       .       ?       
O77  C78  H78C 109.5        .       .       ?       
H78A C78  H78C 109.5        .       .       ?       
H78B C78  H78C 109.5        .       .       ?       
C86  C81  C82  117.4(4)     .       .       ?       
C86  C81  C20  120.9(4)     .       .       ?       
C82  C81  C20  121.7(4)     .       .       ?       
C83  C82  C81  121.8(4)     .       .       ?       
C83  C82  H82  119.1        .       .       ?       
C81  C82  H82  119.1        .       .       ?       
C82  C83  C84  119.7(4)     .       .       ?       
C82  C83  H83  120.2        .       .       ?       
C84  C83  H83  120.2        .       .       ?       
O87  C84  C83  124.3(4)     .       .       ?       
O87  C84  C85  116.3(4)     .       .       ?       
C83  C84  C85  119.3(4)     .       .       ?       
C86  C85  C84  120.3(4)     .       .       ?       
C86  C85  H85  119.8        .       .       ?       
C84  C85  H85  119.8        .       .       ?       
C85  C86  C81  121.5(4)     .       .       ?       
C85  C86  H86  119.2        .       .       ?       
C81  C86  H86  119.2        .       .       ?       
C84  O87  C88  118.0(4)     .       .       ?       
O87  C88  H88A 109.5        .       .       ?       
O87  C88  H88B 109.5        .       .       ?       
H88A C88  H88B 109.5        .       .       ?       
O87  C88  H88C 109.5        .       .       ?       
H88A C88  H88C 109.5        .       .       ?       
H88B C88  H88C 109.5        .       .       ?       
O92  C91  H91A 109.5        .       .       ?       
O92  C91  H91B 109.5        .       .       ?       
H91A C91  H91B 109.5        .       .       ?       
O92  C91  H91C 109.5        .       .       ?       
H91A C91  H91C 109.5        .       .       ?       
H91B C91  H91C 109.5        .       .       ?       
C91  O92  H92  109.5        .       .       ?       
Cl3  C101 Cl1  108.7(5)     .       .       ?       
Cl3  C101 Cl2  107.7(6)     .       .       ?       
Cl1  C101 Cl2  114.0(5)     .       .       ?       
Cl3  C101 H101 108.8        .       .       ?       
Cl1  C101 H101 108.8        .       .       ?       
Cl2  C101 H101 108.8        .       .       ?       

loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion_publ_flag
C4   N1   C1   C20   178.4(4)     .       .       .       .       ?       
C4   N1   C1   C2     -2.0(5)     .       .       .       .       ?       
N1   C1   C2   C3      1.7(5)     .       .       .       .       ?       
C20  C1   C2   C3   -178.7(4)     .       .       .       .       ?       
C1   C2   C3   C4     -0.8(5)     .       .       .       .       ?       
C1   N1   C4   C5   -176.2(4)     .       .       .       .       ?       
C1   N1   C4   C3      1.5(5)     .       .       .       .       ?       
C2   C3   C4   N1     -0.4(5)     .       .       .       .       ?       
C2   C3   C4   C5    177.3(4)     .       .       .       .       ?       
N1   C4   C5   C6     -4.6(7)     .       .       .       .       ?       
C3   C4   C5   C6    178.2(4)     .       .       .       .       ?       
N1   C4   C5   C71B  178.1(4)     .       .       .       .       ?       
C3   C4   C5   C71B    0.9(7)     .       .       .       .       ?       
N1   C4   C5   C71   178.1(4)     .       .       .       .       ?       
C3   C4   C5   C71     0.9(7)     .       .       .       .       ?       
C9   N2   C6   C5   -175.1(4)     .       .       .       .       ?       
C9   N2   C6   C7      1.3(5)     .       .       .       .       ?       
C4   C5   C6   N2     -8.2(7)     .       .       .       .       ?       
C71B C5   C6   N2    169.2(4)     .       .       .       .       ?       
C71  C5   C6   N2    169.2(4)     .       .       .       .       ?       
C4   C5   C6   C7    175.9(4)     .       .       .       .       ?       
C71B C5   C6   C7     -6.8(6)     .       .       .       .       ?       
C71  C5   C6   C7     -6.8(6)     .       .       .       .       ?       
N2   C6   C7   C8     -0.1(5)     .       .       .       .       ?       
C5   C6   C7   C8    176.3(4)     .       .       .       .       ?       
C6   C7   C8   C9     -1.1(5)     .       .       .       .       ?       
C6   N2   C9   C10   173.4(4)     .       .       .       .       ?       
C6   N2   C9   C8     -1.9(5)     .       .       .       .       ?       
C7   C8   C9   N2      2.0(5)     .       .       .       .       ?       
C7   C8   C9   C10  -173.6(4)     .       .       .       .       ?       
N2   C9   C10  C11     8.1(7)     .       .       .       .       ?       
C8   C9   C10  C11  -177.1(4)     .       .       .       .       ?       
N2   C9   C10  C21  -169.6(4)     .       .       .       .       ?       
C8   C9   C10  C21     5.2(7)     .       .       .       .       ?       
C14  N3   C11  C10  -179.2(4)     .       .       .       .       ?       
C14  N3   C11  C12     0.5(5)     .       .       .       .       ?       
C9   C10  C11  N3      5.2(7)     .       .       .       .       ?       
C21  C10  C11  N3   -177.1(4)     .       .       .       .       ?       
C9   C10  C11  C12  -174.4(4)     .       .       .       .       ?       
C21  C10  C11  C12     3.3(7)     .       .       .       .       ?       
N3   C11  C12  C13    -1.2(5)     .       .       .       .       ?       
C10  C11  C12  C13   178.5(4)     .       .       .       .       ?       
C11  C12  C13  C14     1.4(5)     .       .       .       .       ?       
C11  N3   C14  C15  -177.7(4)     .       .       .       .       ?       
C11  N3   C14  C13     0.4(5)     .       .       .       .       ?       
C12  C13  C14  N3     -1.1(5)     .       .       .       .       ?       
C12  C13  C14  C15   176.9(4)     .       .       .       .       ?       
N3   C14  C15  C16    -2.9(6)     .       .       .       .       ?       
C13  C14  C15  C16   179.5(4)     .       .       .       .       ?       
N3   C14  C15  C51  -179.2(4)     .       .       .       .       ?       
C13  C14  C15  C51     3.1(6)     .       .       .       .       ?       
C19  N4   C16  C15  -173.1(4)     .       .       .       .       ?       
C19  N4   C16  C17     2.8(4)     .       .       .       .       ?       
C14  C15  C16  N4    -14.2(6)     .       .       .       .       ?       
C51  C15  C16  N4    162.0(4)     .       .       .       .       ?       
C14  C15  C16  C17   170.3(4)     .       .       .       .       ?       
C51  C15  C16  C17   -13.4(6)     .       .       .       .       ?       
N4   C16  C17  C18    -1.9(5)     .       .       .       .       ?       
C15  C16  C17  C18   174.2(4)     .       .       .       .       ?       
C16  C17  C18  C19     0.1(5)     .       .       .       .       ?       
C16  N4   C19  C20   175.0(4)     .       .       .       .       ?       
C16  N4   C19  C18    -2.8(4)     .       .       .       .       ?       
C17  C18  C19  N4      1.7(5)     .       .       .       .       ?       
C17  C18  C19  C20  -176.2(4)     .       .       .       .       ?       
N1   C1   C20  C19     5.6(7)     .       .       .       .       ?       
C2   C1   C20  C19  -173.9(4)     .       .       .       .       ?       
N1   C1   C20  C81  -175.2(4)     .       .       .       .       ?       
C2   C1   C20  C81     5.3(6)     .       .       .       .       ?       
N4   C19  C20  C1      8.1(7)     .       .       .       .       ?       
C18  C19  C20  C1   -174.3(4)     .       .       .       .       ?       
N4   C19  C20  C81  -171.0(4)     .       .       .       .       ?       
C18  C19  C20  C81     6.5(6)     .       .       .       .       ?       
C9   C10  C21  C22  -114.7(5)     .       .       .       .       ?       
C11  C10  C21  C22    67.4(6)     .       .       .       .       ?       
C9   C10  C21  C26    64.9(6)     .       .       .       .       ?       
C11  C10  C21  C26  -113.0(5)     .       .       .       .       ?       
C26  C21  C22  C23     0.5(8)     .       .       .       .       ?       
C10  C21  C22  C23  -179.9(5)     .       .       .       .       ?       
C21  C22  C23  C24     0.1(9)     .       .       .       .       ?       
C22  C23  C24  C25    -1.6(9)     .       .       .       .       ?       
C23  C24  C25  C26     2.7(9)     .       .       .       .       ?       
C24  C25  C26  C21    -2.2(8)     .       .       .       .       ?       
C24  C25  C26  N27   176.4(5)     .       .       .       .       ?       
C22  C21  C26  C25     0.6(7)     .       .       .       .       ?       
C10  C21  C26  C25  -179.1(5)     .       .       .       .       ?       
C22  C21  C26  N27  -178.0(4)     .       .       .       .       ?       
C10  C21  C26  N27     2.3(7)     .       .       .       .       ?       
C25  C26  N27  C28    36.1(8)     .       .       .       .       ?       
C21  C26  N27  C28  -145.2(5)     .       .       .       .       ?       
C26  N27  C28  O29   -16.8(9)     .       .       .       .       ?       
C26  N27  C28  C30   162.0(5)     .       .       .       .       ?       
O29  C28  C30  C35   164.7(5)     .       .       .       .       ?       
N27  C28  C30  C35   -14.1(7)     .       .       .       .       ?       
O29  C28  C30  C31   -12.7(7)     .       .       .       .       ?       
N27  C28  C30  C31   168.5(4)     .       .       .       .       ?       
C35  C30  C31  C32     1.2(7)     .       .       .       .       ?       
C28  C30  C31  C32   178.8(4)     .       .       .       .       ?       
C30  C31  C32  C33     1.6(8)     .       .       .       .       ?       
C31  C32  C33  C34    -2.3(8)     .       .       .       .       ?       
C32  C33  C34  C35     0.1(7)     .       .       .       .       ?       
C32  C33  C34  C36   179.6(4)     .       .       .       .       ?       
C31  C30  C35  C34    -3.4(7)     .       .       .       .       ?       
C28  C30  C35  C34   179.1(4)     .       .       .       .       ?       
C33  C34  C35  C30     2.8(6)     .       .       .       .       ?       
C36  C34  C35  C30  -176.7(4)     .       .       .       .       ?       
C33  C34  C36  C37   -94.3(5)     .       .       .       .       ?       
C35  C34  C36  C37    85.1(5)     .       .       .       .       ?       
C34  C36  C37  C38   -50.0(5)     .       .       .       .       ?       
C34  C36  C37  C40    70.1(5)     .       .       .       .       ?       
C34  C36  C37  C66  -170.4(4)     .       .       .       .       ?       
C38  C37  C40  O42     3.1(6)     .       .       .       .       ?       
C36  C37  C40  O42  -117.2(5)     .       .       .       .       ?       
C66  C37  C40  O42   123.0(5)     .       .       .       .       ?       
C38  C37  C40  O41  -175.7(4)     .       .       .       .       ?       
C36  C37  C40  O41    64.0(5)     .       .       .       .       ?       
C66  C37  C40  O41   -55.8(5)     .       .       .       .       ?       
C14  C15  C51  C52   -65.3(6)     .       .       .       .       ?       
C16  C15  C51  C52   118.1(5)     .       .       .       .       ?       
C14  C15  C51  C56   110.2(5)     .       .       .       .       ?       
C16  C15  C51  C56   -66.3(6)     .       .       .       .       ?       
C56  C51  C52  C53     1.0(7)     .       .       .       .       ?       
C15  C51  C52  C53   176.7(5)     .       .       .       .       ?       
C51  C52  C53  C54    -0.3(8)     .       .       .       .       ?       
C52  C53  C54  C55     0.2(9)     .       .       .       .       ?       
C53  C54  C55  C56    -0.7(9)     .       .       .       .       ?       
C54  C55  C56  C51     1.4(8)     .       .       .       .       ?       
C54  C55  C56  N57  -178.3(5)     .       .       .       .       ?       
C52  C51  C56  C55    -1.6(7)     .       .       .       .       ?       
C15  C51  C56  C55  -177.3(5)     .       .       .       .       ?       
C52  C51  C56  N57   178.1(4)     .       .       .       .       ?       
C15  C51  C56  N57     2.4(7)     .       .       .       .       ?       
C55  C56  N57  C58    19.3(9)     .       .       .       .       ?       
C51  C56  N57  C58  -160.4(5)     .       .       .       .       ?       
C56  N57  C58  O59    -7.5(9)     .       .       .       .       ?       
C56  N57  C58  C60   171.9(5)     .       .       .       .       ?       
O59  C58  C60  C61   -19.5(7)     .       .       .       .       ?       
N57  C58  C60  C61   161.0(5)     .       .       .       .       ?       
O59  C58  C60  C65   158.9(5)     .       .       .       .       ?       
N57  C58  C60  C65   -20.6(7)     .       .       .       .       ?       
C65  C60  C61  C62     3.2(8)     .       .       .       .       ?       
C58  C60  C61  C62  -178.3(5)     .       .       .       .       ?       
C60  C61  C62  C63    -2.2(8)     .       .       .       .       ?       
C61  C62  C63  C64    -0.1(8)     .       .       .       .       ?       
C62  C63  C64  C65     1.3(8)     .       .       .       .       ?       
C62  C63  C64  C66  -175.4(5)     .       .       .       .       ?       
C63  C64  C65  C60    -0.3(7)     .       .       .       .       ?       
C66  C64  C65  C60   176.6(4)     .       .       .       .       ?       
C61  C60  C65  C64    -2.0(7)     .       .       .       .       ?       
C58  C60  C65  C64   179.6(4)     .       .       .       .       ?       
C65  C64  C66  C37   -92.9(5)     .       .       .       .       ?       
C63  C64  C66  C37    83.8(6)     .       .       .       .       ?       
C38  C37  C66  C64    58.4(5)     .       .       .       .       ?       
C40  C37  C66  C64   -61.2(5)     .       .       .       .       ?       
C36  C37  C66  C64   178.7(4)     .       .       .       .       ?       
C4   C5   C71  C72    76.8(9)     .       .       .       .       ?       
C6   C5   C71  C72  -100.7(9)     .       .       .       .       ?       
C4   C5   C71  C76  -104.1(7)     .       .       .       .       ?       
C6   C5   C71  C76    78.3(7)     .       .       .       .       ?       
C76  C71  C72  C73    -5.4(15)    .       .       .       .       ?       
C5   C71  C72  C73   173.6(10)    .       .       .       .       ?       
C71  C72  C73  C74     4.8(19)    .       .       .       .       ?       
C72  C73  C74  O77   179.0(10)    .       .       .       .       ?       
C72  C73  C74  C75    -2.4(16)    .       .       .       .       ?       
C73  C74  C75  C76     0.9(12)    .       .       .       .       ?       
O77  C74  C75  C76   179.5(7)     .       .       .       .       ?       
C74  C75  C76  C71    -1.6(12)    .       .       .       .       ?       
C72  C71  C76  C75     3.9(12)    .       .       .       .       ?       
C5   C71  C76  C75  -175.1(6)     .       .       .       .       ?       
C4   C5   C71B C76B  -74.2(16)    .       .       .       .       ?       
C6   C5   C71B C76B  108.3(16)    .       .       .       .       ?       
C4   C5   C71B C72B  115.8(17)    .       .       .       .       ?       
C6   C5   C71B C72B  -61.7(18)    .       .       .       .       ?       
C76B C71B C72B C73B   14(4)       .       .       .       .       ?       
C5   C71B C72B C73B -175(3)       .       .       .       .       ?       
C71B C72B C73B C74B  -15(6)       .       .       .       .       ?       
C72B C73B C74B C75B   12(6)       .       .       .       .       ?       
C72B C73B C74B O77  -170(3)       .       .       .       .       ?       
O77  C74B C75B C76B  173.9(14)    .       .       .       .       ?       
C73B C74B C75B C76B   -8(4)       .       .       .       .       ?       
C72B C71B C76B C75B  -10(3)       .       .       .       .       ?       
C5   C71B C76B C75B  179.6(17)    .       .       .       .       ?       
C74B C75B C76B C71B    7(3)       .       .       .       .       ?       
C75B C74B O77  C78   147.6(15)    .       .       .       .       ?       
C73B C74B O77  C78   -30(3)       .       .       .       .       ?       
C73  C74  O77  C78    -0.1(12)    .       .       .       .       ?       
C75  C74  O77  C78  -178.7(7)     .       .       .       .       ?       
C1   C20  C81  C86  -123.8(4)     .       .       .       .       ?       
C19  C20  C81  C86    55.5(6)     .       .       .       .       ?       
C1   C20  C81  C82    56.4(6)     .       .       .       .       ?       
C19  C20  C81  C82  -124.4(4)     .       .       .       .       ?       
C86  C81  C82  C83    -0.3(6)     .       .       .       .       ?       
C20  C81  C82  C83   179.6(4)     .       .       .       .       ?       
C81  C82  C83  C84     0.2(7)     .       .       .       .       ?       
C82  C83  C84  O87   179.2(4)     .       .       .       .       ?       
C82  C83  C84  C85     0.0(7)     .       .       .       .       ?       
O87  C84  C85  C86  -179.2(4)     .       .       .       .       ?       
C83  C84  C85  C86     0.0(7)     .       .       .       .       ?       
C84  C85  C86  C81    -0.1(7)     .       .       .       .       ?       
C82  C81  C86  C85     0.3(6)     .       .       .       .       ?       
C20  C81  C86  C85  -179.6(4)     .       .       .       .       ?       
C83  C84  O87  C88    -3.3(7)     .       .       .       .       ?       
C85  C84  O87  C88   175.9(5)     .       .       .       .       ?       

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR CNINOME                                                #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################










































################################################################################
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
#         CIF file created and formatted by CRYSCALC (ver. Feb. 2019)          #
#                                                                              #
# Date of archive creation: 05-03-2019 at 11:49:38                             #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Input CIF files:                                                             #
#  1. sqz.cif                                                                  #
#  2. import.cif                                                               #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Date of experiment: 04 mars 2019                                             #
# Experimenter      : Thierry Roisnel                                          #
#                                                                              #
# Instrument        : D8 VENTURE Bruker AXS                                    #
# Laboratory        : CDIFX/ISCR (UMR6226 Rennes)                              #
# Sample ID         : CNInOMePb                                                #
# Proposer          : B. Boitrel [OMC/ISCR]                                    #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################


data_3iPbos


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#
 

_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety              'C65 H44 N7 O6 Pb'
_chemical_formula_sum                 'C65 H44 N7 O6 Pb'
_chemical_formula_weight               1226.26
_chemical_compound_source             'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#
 

_space_group_crystal_system              triclinic
_space_group_name_H-M_alt                'P -1'
_space_group_name_Hall                   '-P 1'
_space_group_IT_number                     2
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                         13.462(2)
_cell_length_b                         14.764(2)
_cell_length_c                         21.115(3)
_cell_angle_alpha                      93.891(6)
_cell_angle_beta                       99.656(5)
_cell_angle_gamma                      94.702(6)
_cell_volume                           4108.9(10)
_cell_formula_units_Z                 2
_cell_measurement_temperature         150
_cell_measurement_reflns_used          9603                                                            
_cell_measurement_theta_min            2.2725                                                          
_cell_measurement_theta_max            27.5202                                                         
_cell_measurement_wavelength        0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#
 
_exptl_crystal_description             prism
_exptl_crystal_colour                  green
_exptl_crystal_size_max                 0.280
_exptl_crystal_size_mid                 0.130
_exptl_crystal_size_min                 0.110
_exptl_crystal_density_meas           ?                               
_exptl_crystal_density_diffrn         0.991                           
_exptl_crystal_density_method         ?                               
_exptl_crystal_F_000                  1226                            
_exptl_special_details
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu                         2.093
_exptl_absorpt_correction_type                       multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min                         0.673
_exptl_absorpt_correction_T_max                         0.794

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#
 
_diffrn_measurement_device_type         'D8 VENTURE Bruker AXS'
_diffrn_measurement_method              'rotation images'
_diffrn_detector                        '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean        10.4167
_diffrn_ambient_temperature             150
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_probe                 x-ray
_diffrn_radiation_source                'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator         'multilayer monochromator'
_diffrn_source_current                  1.0
_diffrn_source_voltage                  50.0
_diffrn_reflns_av_r_equivalents         0.0331
_diffrn_reflns_av_uneti/neti            0.0304
_diffrn_reflns_number                   71561
_diffrn_reflns_limit_h_min              -17
_diffrn_reflns_limit_h_max              17
_diffrn_reflns_limit_k_min              -19
_diffrn_reflns_limit_k_max              19
_diffrn_reflns_limit_l_min              -27
_diffrn_reflns_limit_l_max              26
_diffrn_reflns_theta_min                2.171
_diffrn_reflns_theta_max                27.564
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full    0.970
_diffrn_measured_fraction_theta_max     0.965
_reflns_number_total                    18330
_reflns_number_gt                       16483
_reflns_threshold_expression            >2sigma(I)
_reflns_Friedel_coverage                0.000
_reflns_Friedel_fraction_max            .
_reflns_Friedel_fraction_full           .

_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#
 
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#
 
_refine_special_details
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
        'w=1/[σ²(Fo²)+(0.0192P)²+15.5193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          mixed
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              .
_refine_ls_number_reflns                18330
_refine_ls_number_parameters            516
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0461
_refine_ls_R_factor_gt                  0.0383
_refine_ls_wR_factor_ref                0.0923
_refine_ls_wR_factor_gt                 0.0870
_refine_ls_goodness_of_fit_ref          1.111
_refine_ls_restrained_S_all             1.111
_refine_ls_shift/su_max                 0.002
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                2.942
_refine_diff_density_min                -1.755
_refine_diff_density_rms                0.104

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
C   C    0.0033  0.0016  'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H   H    0.0000  0.0000  'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb  Pb  -3.3944  10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N   N    0.0061  0.0033  'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O   O    0.0106  0.0060  'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_site_symmetry_order
    _atom_site_calc_flag
    _atom_site_refinement_flags_posn
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
Pb1  Pb  0.38379(2)   0.44131(2)   0.92201(2)   0.01812(4)  Uani 1 1 d    .     . . . . 
N1   N   0.47202(19)  0.32977(17)  0.87523(14)  0.0159(5)   Uani 1 1 d    .     . . . . 
N2   N   0.2651(2)    0.37325(18)  0.83102(14)  0.0172(5)   Uani 1 1 d    .     . . . . 
N3   N   0.33311(19)  0.56685(18)  0.86285(13)  0.0147(5)   Uani 1 1 d    .     . . . . 
N4   N   0.53915(19)  0.52250(17)  0.90865(13)  0.0148(5)   Uani 1 1 d    .     . . . . 
C1   C   0.4266(2)    0.2426(2)    0.85698(17)  0.01777(15) Uani 1 1 d    .     . . . . 
C2   C   0.3247(2)    0.2193(2)    0.82824(17)  0.01777(15) Uani 1 1 d    .     . . . . 
C3   C   0.2523(2)    0.2815(2)    0.81367(17)  0.01777(15) Uani 1 1 d    .     . . . . 
C4   C   0.1525(2)    0.2563(2)    0.77347(17)  0.01777(15) Uani 1 1 d    .     . . . . 
H4   H   0.125065     0.197277     0.754844     0.021       Uiso 1 1 calc R     U . . . 
C5   C   0.1067(2)    0.3371(2)    0.76849(17)  0.01777(15) Uani 1 1 d    .     . . . . 
H5   H   0.040936     0.344200     0.745966     0.021       Uiso 1 1 calc R     U . . . 
C6   C   0.1793(2)    0.4091(2)    0.80455(17)  0.01777(15) Uani 1 1 d    .     . . . . 
C7   C   0.1609(2)    0.5019(2)    0.80994(17)  0.01777(15) Uani 1 1 d    .     . . . . 
C8   C   0.2332(2)    0.5743(2)    0.83811(17)  0.01777(15) Uani 1 1 d    .     . . . . 
C9   C   0.2135(2)    0.6693(2)    0.84154(17)  0.01777(15) Uani 1 1 d    .     . . . . 
H9   H   0.150306     0.692673     0.828231     0.021       Uiso 1 1 calc R     U . . . 
C10  C   0.3024(2)    0.7187(2)    0.86740(17)  0.01777(15) Uani 1 1 d    .     . . . . 
H10  H   0.313193     0.783139     0.875596     0.021       Uiso 1 1 calc R     U . . . 
C11  C   0.3781(2)    0.6539(2)    0.88019(17)  0.01777(15) Uani 1 1 d    .     . . . . 
C12  C   0.4813(2)    0.6778(2)    0.90317(17)  0.01777(15) Uani 1 1 d    .     . . . . 
C13  C   0.5565(2)    0.6154(2)    0.91156(17)  0.01777(15) Uani 1 1 d    .     . . . . 
C14  C   0.6642(2)    0.6413(2)    0.92095(17)  0.01777(15) Uani 1 1 d    .     . . . . 
H14  H   0.696404     0.701489     0.923938     0.021       Uiso 1 1 calc R     U . . . 
C15  C   0.7109(2)    0.5628(2)    0.92470(17)  0.01777(15) Uani 1 1 d    .     . . . . 
H15  H   0.781734     0.557972     0.931089     0.021       Uiso 1 1 calc R     U . . . 
C16  C   0.6320(2)    0.4881(2)    0.91711(17)  0.01777(15) Uani 1 1 d    .     . . . . 
C17  C   0.6491(2)    0.3950(2)    0.91563(17)  0.01777(15) Uani 1 1 d    .     . . . . 
C18  C   0.5737(2)    0.3219(2)    0.89581(17)  0.01777(15) Uani 1 1 d    .     . . . . 
C19  C   0.5930(2)    0.2273(2)    0.89097(17)  0.01777(15) Uani 1 1 d    .     . . . . 
H19  H   0.656692     0.203610     0.901760     0.021       Uiso 1 1 calc R     U . . . 
C20  C   0.5024(2)    0.1783(2)    0.86793(17)  0.01777(15) Uani 1 1 d    .     . . . . 
H20  H   0.490881     0.113870     0.860417     0.021       Uiso 1 1 calc R     U . . . 
C21  C   0.2943(2)    0.1198(2)    0.80805(18)  0.0215(7)   Uani 1 1 d    .     . . . . 
C22  C   0.2277(3)    0.0687(2)    0.8388(2)    0.0262(8)   Uani 1 1 d    .     . . . . 
H22  H   0.196848     0.097937     0.870845     0.031       Uiso 1 1 calc R     U . . . 
C23  C   0.2059(3)   -0.0251(3)    0.8228(2)    0.0352(10)  Uani 1 1 d    .     . . . . 
H23  H   0.160798    -0.059309     0.844236     0.042       Uiso 1 1 calc R     U . . . 
C24  C   0.2495(3)   -0.0674(3)    0.7765(2)    0.0398(11)  Uani 1 1 d    .     . . . . 
H24  H   0.235532    -0.131375     0.766734     0.048       Uiso 1 1 calc R     U . . . 
C25  C   0.3141(3)   -0.0184(3)    0.7433(2)    0.0362(10)  Uani 1 1 d    .     . . . . 
H25  H   0.343458    -0.048350     0.710761     0.043       Uiso 1 1 calc R     U . . . 
C26  C   0.3351(3)    0.0757(2)    0.7587(2)    0.0254(8)   Uani 1 1 d    .     . . . . 
N27  N   0.3971(3)    0.1305(2)    0.72467(17)  0.0295(7)   Uani 1 1 d    .     . . . . 
H27  H   0.384(3)     0.188(3)     0.719(2)     0.035       Uiso 1 1 d    .     U . . . 
C28  C   0.4859(4)    0.1110(3)    0.7086(3)    0.0430(11)  Uani 1 1 d    .     . . . . 
O29  O   0.5156(3)    0.0348(3)    0.7101(3)    0.0837(17)  Uani 1 1 d    .     . . . . 
C30  C   0.5493(3)    0.1918(2)    0.6923(2)    0.0570(6)   Uani 1 1 d    G     . . . . 
C31  C   0.6150(3)    0.17822(18)  0.64901(19)  0.0570(6)   Uani 1 1 d    G     . . . . 
H31  H   0.617258     0.119029     0.628951     0.068       Uiso 1 1 calc R     U . . . 
C32  C   0.6774(3)    0.2513(2)    0.63510(18)  0.0570(6)   Uani 1 1 d    G     . . . . 
H32  H   0.722283     0.242014     0.605542     0.068       Uiso 1 1 calc R     U . . . 
C33  C   0.6740(3)    0.33788(19)  0.6644(2)    0.0570(6)   Uani 1 1 d    G     . . . . 
H33  H   0.716668     0.387809     0.654945     0.068       Uiso 1 1 calc R     U . . . 
C34  C   0.6083(3)    0.35143(18)  0.70770(19)  0.0570(6)   Uani 1 1 d    G     . . . . 
C35  C   0.5459(3)    0.2784(2)    0.72161(18)  0.0570(6)   Uani 1 1 d    G     . . . . 
H35  H   0.501003     0.287635     0.751170     0.068       Uiso 1 1 calc R     U . . . 
C36  C   0.6023(3)    0.4457(3)    0.7400(2)    0.0412(11)  Uani 1 1 d    .     . . . . 
H36A H   0.670103     0.479847     0.746593     0.049       Uiso 1 1 calc R     U . . . 
H36B H   0.583866     0.438715     0.782974     0.049       Uiso 1 1 calc R     U . . . 
C41  C   0.0588(2)    0.5272(2)    0.77998(18)  0.0205(7)   Uani 1 1 d    .     . . . . 
C42  C  -0.0255(3)    0.5074(3)    0.8084(2)    0.0293(8)   Uani 1 1 d    .     . . . . 
H42  H  -0.018675     0.475761     0.846408     0.035       Uiso 1 1 calc R     U . . . 
C43  C  -0.1193(3)    0.5331(3)    0.7821(2)    0.0393(10)  Uani 1 1 d    .     . . . . 
H43  H  -0.175911     0.520909     0.802751     0.047       Uiso 1 1 calc R     U . . . 
C44  C  -0.1301(3)    0.5767(3)    0.7256(3)    0.0451(12)  Uani 1 1 d    .     . . . . 
H44  H  -0.194820     0.592927     0.707010     0.054       Uiso 1 1 calc R     U . . . 
C45  C  -0.0482(3)    0.5966(3)    0.6963(2)    0.0367(10)  Uani 1 1 d    .     . . . . 
H45  H  -0.056254     0.626800     0.657757     0.044       Uiso 1 1 calc R     U . . . 
C46  C   0.0471(3)    0.5723(3)    0.72336(19)  0.0255(8)   Uani 1 1 d    .     . . . . 
N47  N   0.1337(2)    0.5926(2)    0.69494(16)  0.0268(7)   Uani 1 1 d    .     . . . . 
H47  H   0.183(3)     0.554(3)     0.698(2)     0.032       Uiso 1 1 d    .     U . . . 
C48  C   0.1657(3)    0.6784(3)    0.67966(19)  0.0287(8)   Uani 1 1 d    .     . . . . 
O49  O   0.1092(2)    0.7382(2)    0.67103(17)  0.0425(8)   Uani 1 1 d    .     . . . . 
C50  C   0.27675(14)  0.6923(2)    0.67638(15)  0.0368(4)   Uani 1 1 d    G     . . . . 
C51  C   0.30935(17)  0.76256(18)  0.64195(14)  0.0368(4)   Uani 1 1 d    G     . . . . 
H51  H   0.261655     0.798629     0.619868     0.044       Uiso 1 1 calc R     U . . . 
C52  C   0.41173(19)  0.78006(17)  0.63984(14)  0.0368(4)   Uani 1 1 d    G     . . . . 
H52  H   0.434008     0.828093     0.616309     0.044       Uiso 1 1 calc R     U . . . 
C53  C   0.48151(14)  0.7273(2)    0.67215(15)  0.0368(4)   Uani 1 1 d    G     . . . . 
H53  H   0.551484     0.739256     0.670705     0.044       Uiso 1 1 calc R     U . . . 
C54  C   0.44891(17)  0.65702(18)  0.70658(14)  0.0368(4)   Uani 1 1 d    G     . . . . 
C55  C   0.34653(19)  0.63952(17)  0.70869(14)  0.0368(4)   Uani 1 1 d    G     . . . . 
H55  H   0.324255     0.591489     0.732219     0.044       Uiso 1 1 calc R     U . . . 
C56  C   0.5222(3)    0.5955(3)    0.7402(2)    0.0368(4)   Uani 1 1 d    .     . . . . 
H56A H   0.503360     0.583628     0.782441     0.044       Uiso 1 1 calc R     U . . . 
H56B H   0.591059     0.627884     0.748522     0.044       Uiso 1 1 calc R     U . . . 
C61  C   0.5249(3)    0.5026(3)    0.70142(19)  0.0306(9)   Uani 1 1 d    .     . . . . 
C62  C   0.5568(3)    0.5208(3)    0.6358(2)    0.0356(9)   Uani 1 1 d    .     . . . . 
O63  O   0.4973(3)    0.4923(3)    0.58605(18)  0.0703(12)  Uani 1 1 d    .     . . . . 
O64  O   0.6399(2)    0.5635(3)    0.63821(16)  0.0445(8)   Uani 1 1 d    .     . . . . 
C65  C   0.4240(3)    0.4509(4)    0.6904(2)    0.0451(12)  Uani 1 1 d    .     . . . . 
N66  N   0.3468(3)    0.4107(4)    0.6842(3)    0.0694(15)  Uani 1 1 d    .     . . . . 
C71  C   0.7567(2)    0.3743(2)    0.93326(17)  0.0160(6)   Uani 1 1 d    .     . . . . 
C72  C   0.8093(3)    0.3390(2)    0.88793(18)  0.0222(7)   Uani 1 1 d    .     . . . . 
H72  H   0.775626     0.325787     0.844611     0.027       Uiso 1 1 calc R     U . . . 
C73  C   0.9111(3)    0.3222(3)    0.90421(18)  0.0243(7)   Uani 1 1 d    .     . . . . 
H73  H   0.945715     0.297555     0.872300     0.029       Uiso 1 1 calc R     U . . . 
C74  C   0.9605(3)    0.3417(2)    0.96686(18)  0.0231(7)   Uani 1 1 d    .     . . . . 
C75  C   0.9092(3)    0.3771(3)    1.0131(2)    0.0330(9)   Uani 1 1 d    .     . . . . 
H75  H   0.943085     0.390414     1.056347     0.040       Uiso 1 1 calc R     U . . . 
C76  C   0.8082(3)    0.3932(3)    0.99637(19)  0.0278(8)   Uani 1 1 d    .     . . . . 
H76  H   0.773700     0.417492     1.028460     0.033       Uiso 1 1 calc R     U . . . 
O77  O   1.05999(19)  0.3286(2)    0.98829(14)  0.0326(6)   Uani 1 1 d    .     . . . . 
C78  C   1.1141(3)    0.2888(4)    0.9423(2)    0.0422(11)  Uani 1 1 d    .     . . . . 
H78A H   1.082151     0.227536     0.926710     0.063       Uiso 1 1 calc R     U . . . 
H78B H   1.184405     0.284952     0.962693     0.063       Uiso 1 1 calc R     U . . . 
H78C H   1.112785     0.326807     0.905872     0.063       Uiso 1 1 calc R     U . . . 
C81  C   0.5188(2)    0.7760(2)    0.91616(17)  0.0157(6)   Uani 1 1 d    .     . . . . 
C82  C   0.5627(2)    0.8107(2)    0.97781(17)  0.0181(6)   Uani 1 1 d    .     . . . . 
H82  H   0.566072     0.771526     1.011837     0.022       Uiso 1 1 calc R     U . . . 
C83  C   0.6024(2)    0.9016(2)    0.99162(17)  0.0201(7)   Uani 1 1 d    .     . . . . 
H83  H   0.631118     0.924211     1.034527     0.024       Uiso 1 1 calc R     U . . . 
C84  C   0.5992(2)    0.9584(2)    0.94166(18)  0.0194(7)   Uani 1 1 d    .     . . . . 
C85  C   0.5550(3)    0.9247(2)    0.87919(18)  0.0242(7)   Uani 1 1 d    .     . . . . 
H85  H   0.552618     0.963615     0.845053     0.029       Uiso 1 1 calc R     U . . . 
C86  C   0.5144(3)    0.8348(2)    0.86664(17)  0.0203(7)   Uani 1 1 d    .     . . . . 
H86  H   0.483379     0.812774     0.824015     0.024       Uiso 1 1 calc R     U . . . 
O87  O   0.6399(2)    1.04732(16)  0.94896(14)  0.0280(6)   Uani 1 1 d    .     . . . . 
C88  C   0.6795(3)    1.0855(3)    1.0130(2)    0.0329(9)   Uani 1 1 d    .     . . . . 
H88A H   0.625535     1.083381     1.038869     0.049       Uiso 1 1 calc R     U . . . 
H88B H   0.706403     1.149005     1.011811     0.049       Uiso 1 1 calc R     U . . . 
H88C H   0.733914     1.050422     1.032212     0.049       Uiso 1 1 calc R     U . . . 



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
Pb1  N1   2.365(3)    .           ?           
Pb1  N3   2.387(3)    .           ?           
Pb1  N2   2.387(3)    .           ?           
Pb1  N4   2.392(3)    .           ?           
N1   C1   1.379(4)    .           ?           
N1   C18  1.382(4)    .           ?           
N2   C6   1.361(4)    .           ?           
N2   C3   1.368(4)    .           ?           
N3   C11  1.373(4)    .           ?           
N3   C8   1.375(4)    .           ?           
N4   C13  1.368(4)    .           ?           
N4   C16  1.376(4)    .           ?           
C1   C2   1.409(4)    .           ?           
C1   C20  1.450(4)    .           ?           
C2   C3   1.405(4)    .           ?           
C2   C21  1.505(4)    .           ?           
C3   C4   1.469(4)    .           ?           
C4   C5   1.389(4)    .           ?           
C4   H4   0.9500      .           ?           
C5   C6   1.461(4)    .           ?           
C5   H5   0.9500      .           ?           
C6   C7   1.412(4)    .           ?           
C7   C8   1.412(4)    .           ?           
C7   C41  1.501(4)    .           ?           
C8   C9   1.448(4)    .           ?           
C9   C10  1.359(4)    .           ?           
C9   H9   0.9500      .           ?           
C10  C11  1.460(4)    .           ?           
C10  H10  0.9500      .           ?           
C11  C12  1.400(4)    .           ?           
C12  C13  1.421(4)    .           ?           
C12  C81  1.487(4)    .           ?           
C13  C14  1.446(4)    .           ?           
C14  C15  1.363(4)    .           ?           
C14  H14  0.9500      .           ?           
C15  C16  1.448(4)    .           ?           
C15  H15  0.9500      .           ?           
C16  C17  1.411(4)    .           ?           
C17  C18  1.409(4)    .           ?           
C17  C71  1.496(4)    .           ?           
C18  C19  1.441(4)    .           ?           
C19  C20  1.363(4)    .           ?           
C19  H19  0.9500      .           ?           
C20  H20  0.9500      .           ?           
C21  C22  1.394(5)    .           ?           
C21  C26  1.403(5)    .           ?           
C22  C23  1.397(5)    .           ?           
C22  H22  0.9500      .           ?           
C23  C24  1.363(7)    .           ?           
C23  H23  0.9500      .           ?           
C24  C25  1.394(6)    .           ?           
C24  H24  0.9500      .           ?           
C25  C26  1.399(5)    .           ?           
C25  H25  0.9500      .           ?           
C26  N27  1.427(5)    .           ?           
N27  C28  1.344(6)    .           ?           
N27  H27  0.89(5)     .           ?           
C28  O29  1.224(6)    .           ?           
C28  C30  1.502(5)    .           ?           
C30  C31  1.3900      .           ?           
C30  C35  1.3900      .           ?           
C31  C32  1.3900      .           ?           
C31  H31  0.9500      .           ?           
C32  C33  1.3900      .           ?           
C32  H32  0.9500      .           ?           
C33  C34  1.3900      .           ?           
C33  H33  0.9500      .           ?           
C34  C35  1.3900      .           ?           
C34  C36  1.522(6)    .           ?           
C35  H35  0.9500      .           ?           
C36  C61  1.550(6)    .           ?           
C36  H36A 0.9900      .           ?           
C36  H36B 0.9900      .           ?           
C41  C42  1.389(5)    .           ?           
C41  C46  1.400(5)    .           ?           
C42  C43  1.385(5)    .           ?           
C42  H42  0.9500      .           ?           
C43  C44  1.385(7)    .           ?           
C43  H43  0.9500      .           ?           
C44  C45  1.373(7)    .           ?           
C44  H44  0.9500      .           ?           
C45  C46  1.399(5)    .           ?           
C45  H45  0.9500      .           ?           
C46  N47  1.418(5)    .           ?           
N47  C48  1.381(5)    .           ?           
N47  H47  0.90(5)     .           ?           
C48  O49  1.216(5)    .           ?           
C48  C50  1.506(4)    .           ?           
C50  C51  1.3900      .           ?           
C50  C55  1.3900      .           ?           
C51  C52  1.3900      .           ?           
C51  H51  0.9500      .           ?           
C52  C53  1.3900      .           ?           
C52  H52  0.9500      .           ?           
C53  C54  1.3900      .           ?           
C53  H53  0.9500      .           ?           
C54  C55  1.3900      .           ?           
C54  C56  1.518(5)    .           ?           
C55  H55  0.9500      .           ?           
C56  C61  1.555(6)    .           ?           
C56  H56A 0.9900      .           ?           
C56  H56B 0.9900      .           ?           
C61  C65  1.477(5)    .           ?           
C61  C62  1.553(6)    .           ?           
C62  O64  1.230(5)    .           ?           
C62  O63  1.234(6)    .           ?           
C65  N66  1.138(6)    .           ?           
C71  C72  1.382(5)    .           ?           
C71  C76  1.393(5)    .           ?           
C72  C73  1.403(5)    .           ?           
C72  H72  0.9500      .           ?           
C73  C74  1.377(5)    .           ?           
C73  H73  0.9500      .           ?           
C74  O77  1.373(4)    .           ?           
C74  C75  1.386(5)    .           ?           
C75  C76  1.391(5)    .           ?           
C75  H75  0.9500      .           ?           
C76  H76  0.9500      .           ?           
O77  C78  1.432(5)    .           ?           
C78  H78A 0.9800      .           ?           
C78  H78B 0.9800      .           ?           
C78  H78C 0.9800      .           ?           
C81  C82  1.382(5)    .           ?           
C81  C86  1.401(5)    .           ?           
C82  C83  1.395(4)    .           ?           
C82  H82  0.9500      .           ?           
C83  C84  1.389(5)    .           ?           
C83  H83  0.9500      .           ?           
C84  O87  1.369(4)    .           ?           
C84  C85  1.393(5)    .           ?           
C85  C86  1.383(5)    .           ?           
C85  H85  0.9500      .           ?           
C86  H86  0.9500      .           ?           
O87  C88  1.426(5)    .           ?           
C88  H88A 0.9800      .           ?           
C88  H88B 0.9800      .           ?           
C88  H88C 0.9800      .           ?           

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
N1   Pb1  N3   119.52(10)   .       .       ?       
N1   Pb1  N2    75.93(9)    .       .       ?       
N3   Pb1  N2    75.62(9)    .       .       ?       
N1   Pb1  N4    75.61(9)    .       .       ?       
N3   Pb1  N4    75.40(9)    .       .       ?       
N2   Pb1  N4   120.98(10)   .       .       ?       
C1   N1   C18  106.7(3)     .       .       ?       
C1   N1   Pb1  120.7(2)     .       .       ?       
C18  N1   Pb1  122.7(2)     .       .       ?       
C6   N2   C3   107.5(3)     .       .       ?       
C6   N2   Pb1  125.2(2)     .       .       ?       
C3   N2   Pb1  123.3(2)     .       .       ?       
C11  N3   C8   106.9(3)     .       .       ?       
C11  N3   Pb1  121.7(2)     .       .       ?       
C8   N3   Pb1  121.6(2)     .       .       ?       
C13  N4   C16  107.3(3)     .       .       ?       
C13  N4   Pb1  124.8(2)     .       .       ?       
C16  N4   Pb1  125.1(2)     .       .       ?       
N1   C1   C2   125.9(3)     .       .       ?       
N1   C1   C20  109.1(3)     .       .       ?       
C2   C1   C20  124.8(3)     .       .       ?       
C3   C2   C1   125.3(3)     .       .       ?       
C3   C2   C21  118.3(3)     .       .       ?       
C1   C2   C21  116.3(3)     .       .       ?       
N2   C3   C2   126.1(3)     .       .       ?       
N2   C3   C4   110.3(3)     .       .       ?       
C2   C3   C4   123.4(3)     .       .       ?       
C5   C4   C3   105.3(3)     .       .       ?       
C5   C4   H4   127.3        .       .       ?       
C3   C4   H4   127.3        .       .       ?       
C4   C5   C6   106.8(3)     .       .       ?       
C4   C5   H5   126.6        .       .       ?       
C6   C5   H5   126.6        .       .       ?       
N2   C6   C7   126.2(3)     .       .       ?       
N2   C6   C5   110.0(3)     .       .       ?       
C7   C6   C5   123.8(3)     .       .       ?       
C6   C7   C8   125.1(3)     .       .       ?       
C6   C7   C41  118.0(3)     .       .       ?       
C8   C7   C41  116.7(3)     .       .       ?       
N3   C8   C7   125.9(3)     .       .       ?       
N3   C8   C9   109.8(3)     .       .       ?       
C7   C8   C9   124.2(3)     .       .       ?       
C10  C9   C8   107.1(3)     .       .       ?       
C10  C9   H9   126.5        .       .       ?       
C8   C9   H9   126.5        .       .       ?       
C9   C10  C11  106.9(3)     .       .       ?       
C9   C10  H10  126.6        .       .       ?       
C11  C10  H10  126.6        .       .       ?       
N3   C11  C12  125.7(3)     .       .       ?       
N3   C11  C10  109.3(3)     .       .       ?       
C12  C11  C10  124.9(3)     .       .       ?       
C11  C12  C13  125.2(3)     .       .       ?       
C11  C12  C81  118.9(3)     .       .       ?       
C13  C12  C81  115.8(3)     .       .       ?       
N4   C13  C12  125.9(3)     .       .       ?       
N4   C13  C14  109.6(3)     .       .       ?       
C12  C13  C14  124.4(3)     .       .       ?       
C15  C14  C13  107.0(3)     .       .       ?       
C15  C14  H14  126.5        .       .       ?       
C13  C14  H14  126.5        .       .       ?       
C14  C15  C16  107.0(3)     .       .       ?       
C14  C15  H15  126.5        .       .       ?       
C16  C15  H15  126.5        .       .       ?       
N4   C16  C17  126.2(3)     .       .       ?       
N4   C16  C15  109.2(3)     .       .       ?       
C17  C16  C15  124.6(3)     .       .       ?       
C18  C17  C16  125.0(3)     .       .       ?       
C18  C17  C71  118.6(3)     .       .       ?       
C16  C17  C71  116.4(3)     .       .       ?       
N1   C18  C17  125.6(3)     .       .       ?       
N1   C18  C19  109.9(3)     .       .       ?       
C17  C18  C19  124.4(3)     .       .       ?       
C20  C19  C18  106.8(3)     .       .       ?       
C20  C19  H19  126.6        .       .       ?       
C18  C19  H19  126.6        .       .       ?       
C19  C20  C1   107.5(3)     .       .       ?       
C19  C20  H20  126.2        .       .       ?       
C1   C20  H20  126.2        .       .       ?       
C22  C21  C26  118.4(3)     .       .       ?       
C22  C21  C2   121.2(3)     .       .       ?       
C26  C21  C2   120.3(3)     .       .       ?       
C21  C22  C23  120.7(4)     .       .       ?       
C21  C22  H22  119.7        .       .       ?       
C23  C22  H22  119.7        .       .       ?       
C24  C23  C22  120.0(4)     .       .       ?       
C24  C23  H23  120.0        .       .       ?       
C22  C23  H23  120.0        .       .       ?       
C23  C24  C25  121.2(4)     .       .       ?       
C23  C24  H24  119.4        .       .       ?       
C25  C24  H24  119.4        .       .       ?       
C24  C25  C26  118.9(4)     .       .       ?       
C24  C25  H25  120.5        .       .       ?       
C26  C25  H25  120.5        .       .       ?       
C25  C26  C21  120.7(4)     .       .       ?       
C25  C26  N27  121.7(4)     .       .       ?       
C21  C26  N27  117.5(3)     .       .       ?       
C28  N27  C26  126.7(4)     .       .       ?       
C28  N27  H27  114(3)       .       .       ?       
C26  N27  H27  119(3)       .       .       ?       
O29  C28  N27  123.2(4)     .       .       ?       
O29  C28  C30  122.3(4)     .       .       ?       
N27  C28  C30  114.4(4)     .       .       ?       
C31  C30  C35  120.0        .       .       ?       
C31  C30  C28  118.9(3)     .       .       ?       
C35  C30  C28  121.0(3)     .       .       ?       
C30  C31  C32  120.0        .       .       ?       
C30  C31  H31  120.0        .       .       ?       
C32  C31  H31  120.0        .       .       ?       
C33  C32  C31  120.0        .       .       ?       
C33  C32  H32  120.0        .       .       ?       
C31  C32  H32  120.0        .       .       ?       
C32  C33  C34  120.0        .       .       ?       
C32  C33  H33  120.0        .       .       ?       
C34  C33  H33  120.0        .       .       ?       
C35  C34  C33  120.0        .       .       ?       
C35  C34  C36  118.9(3)     .       .       ?       
C33  C34  C36  121.1(3)     .       .       ?       
C34  C35  C30  120.0        .       .       ?       
C34  C35  H35  120.0        .       .       ?       
C30  C35  H35  120.0        .       .       ?       
C34  C36  C61  114.2(4)     .       .       ?       
C34  C36  H36A 108.7        .       .       ?       
C61  C36  H36A 108.7        .       .       ?       
C34  C36  H36B 108.7        .       .       ?       
C61  C36  H36B 108.7        .       .       ?       
H36A C36  H36B 107.6        .       .       ?       
C42  C41  C46  118.8(3)     .       .       ?       
C42  C41  C7   120.6(3)     .       .       ?       
C46  C41  C7   120.5(3)     .       .       ?       
C43  C42  C41  120.9(4)     .       .       ?       
C43  C42  H42  119.6        .       .       ?       
C41  C42  H42  119.6        .       .       ?       
C44  C43  C42  119.7(4)     .       .       ?       
C44  C43  H43  120.1        .       .       ?       
C42  C43  H43  120.1        .       .       ?       
C45  C44  C43  120.6(4)     .       .       ?       
C45  C44  H44  119.7        .       .       ?       
C43  C44  H44  119.7        .       .       ?       
C44  C45  C46  120.0(4)     .       .       ?       
C44  C45  H45  120.0        .       .       ?       
C46  C45  H45  120.0        .       .       ?       
C45  C46  C41  120.0(4)     .       .       ?       
C45  C46  N47  121.7(4)     .       .       ?       
C41  C46  N47  118.3(3)     .       .       ?       
C48  N47  C46  124.4(3)     .       .       ?       
C48  N47  H47  113(3)       .       .       ?       
C46  N47  H47  120(3)       .       .       ?       
O49  C48  N47  122.6(4)     .       .       ?       
O49  C48  C50  122.9(3)     .       .       ?       
N47  C48  C50  114.4(3)     .       .       ?       
C51  C50  C55  120.0        .       .       ?       
C51  C50  C48  118.1(2)     .       .       ?       
C55  C50  C48  121.8(2)     .       .       ?       
C50  C51  C52  120.0        .       .       ?       
C50  C51  H51  120.0        .       .       ?       
C52  C51  H51  120.0        .       .       ?       
C53  C52  C51  120.0        .       .       ?       
C53  C52  H52  120.0        .       .       ?       
C51  C52  H52  120.0        .       .       ?       
C52  C53  C54  120.0        .       .       ?       
C52  C53  H53  120.0        .       .       ?       
C54  C53  H53  120.0        .       .       ?       
C55  C54  C53  120.0        .       .       ?       
C55  C54  C56  118.4(2)     .       .       ?       
C53  C54  C56  121.6(2)     .       .       ?       
C54  C55  C50  120.0        .       .       ?       
C54  C55  H55  120.0        .       .       ?       
C50  C55  H55  120.0        .       .       ?       
C54  C56  C61  114.0(3)     .       .       ?       
C54  C56  H56A 108.7        .       .       ?       
C61  C56  H56A 108.7        .       .       ?       
C54  C56  H56B 108.7        .       .       ?       
C61  C56  H56B 108.7        .       .       ?       
H56A C56  H56B 107.6        .       .       ?       
C65  C61  C36  108.8(4)     .       .       ?       
C65  C61  C62  109.8(4)     .       .       ?       
C36  C61  C62  109.7(3)     .       .       ?       
C65  C61  C56  110.0(4)     .       .       ?       
C36  C61  C56  109.6(3)     .       .       ?       
C62  C61  C56  108.9(4)     .       .       ?       
O64  C62  O63  125.7(5)     .       .       ?       
O64  C62  C61  116.3(4)     .       .       ?       
O63  C62  C61  118.0(4)     .       .       ?       
N66  C65  C61  177.6(6)     .       .       ?       
C72  C71  C76  117.8(3)     .       .       ?       
C72  C71  C17  121.8(3)     .       .       ?       
C76  C71  C17  120.3(3)     .       .       ?       
C71  C72  C73  121.7(3)     .       .       ?       
C71  C72  H72  119.1        .       .       ?       
C73  C72  H72  119.1        .       .       ?       
C74  C73  C72  119.4(3)     .       .       ?       
C74  C73  H73  120.3        .       .       ?       
C72  C73  H73  120.3        .       .       ?       
O77  C74  C73  124.6(3)     .       .       ?       
O77  C74  C75  115.6(3)     .       .       ?       
C73  C74  C75  119.8(3)     .       .       ?       
C74  C75  C76  120.2(4)     .       .       ?       
C74  C75  H75  119.9        .       .       ?       
C76  C75  H75  119.9        .       .       ?       
C75  C76  C71  121.0(4)     .       .       ?       
C75  C76  H76  119.5        .       .       ?       
C71  C76  H76  119.5        .       .       ?       
C74  O77  C78  117.0(3)     .       .       ?       
O77  C78  H78A 109.5        .       .       ?       
O77  C78  H78B 109.5        .       .       ?       
H78A C78  H78B 109.5        .       .       ?       
O77  C78  H78C 109.5        .       .       ?       
H78A C78  H78C 109.5        .       .       ?       
H78B C78  H78C 109.5        .       .       ?       
C82  C81  C86  118.2(3)     .       .       ?       
C82  C81  C12  120.2(3)     .       .       ?       
C86  C81  C12  121.6(3)     .       .       ?       
C81  C82  C83  122.0(3)     .       .       ?       
C81  C82  H82  119.0        .       .       ?       
C83  C82  H82  119.0        .       .       ?       
C84  C83  C82  119.0(3)     .       .       ?       
C84  C83  H83  120.5        .       .       ?       
C82  C83  H83  120.5        .       .       ?       
O87  C84  C83  124.1(3)     .       .       ?       
O87  C84  C85  116.0(3)     .       .       ?       
C83  C84  C85  119.9(3)     .       .       ?       
C86  C85  C84  120.3(3)     .       .       ?       
C86  C85  H85  119.8        .       .       ?       
C84  C85  H85  119.8        .       .       ?       
C85  C86  C81  120.7(3)     .       .       ?       
C85  C86  H86  119.7        .       .       ?       
C81  C86  H86  119.7        .       .       ?       
C84  O87  C88  117.3(3)     .       .       ?       
O87  C88  H88A 109.5        .       .       ?       
O87  C88  H88B 109.5        .       .       ?       
H88A C88  H88B 109.5        .       .       ?       
O87  C88  H88C 109.5        .       .       ?       
H88A C88  H88C 109.5        .       .       ?       
H88B C88  H88C 109.5        .       .       ?       

loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion_publ_flag
C18  N1   C1   C2   -174.8(3)     .       .       .       .       ?       
Pb1  N1   C1   C2     38.8(5)     .       .       .       .       ?       
C18  N1   C1   C20     1.3(4)     .       .       .       .       ?       
Pb1  N1   C1   C20  -145.2(2)     .       .       .       .       ?       
N1   C1   C2   C3     -0.2(6)     .       .       .       .       ?       
C20  C1   C2   C3   -175.7(3)     .       .       .       .       ?       
N1   C1   C2   C21   175.6(3)     .       .       .       .       ?       
C20  C1   C2   C21     0.1(5)     .       .       .       .       ?       
C6   N2   C3   C2    176.8(3)     .       .       .       .       ?       
Pb1  N2   C3   C2    -24.9(5)     .       .       .       .       ?       
C6   N2   C3   C4      0.1(4)     .       .       .       .       ?       
Pb1  N2   C3   C4    158.5(2)     .       .       .       .       ?       
C1   C2   C3   N2     -7.6(6)     .       .       .       .       ?       
C21  C2   C3   N2    176.6(3)     .       .       .       .       ?       
C1   C2   C3   C4    168.6(3)     .       .       .       .       ?       
C21  C2   C3   C4     -7.2(5)     .       .       .       .       ?       
N2   C3   C4   C5     -0.6(4)     .       .       .       .       ?       
C2   C3   C4   C5   -177.3(3)     .       .       .       .       ?       
C3   C4   C5   C6      0.8(4)     .       .       .       .       ?       
C3   N2   C6   C7   -179.3(3)     .       .       .       .       ?       
Pb1  N2   C6   C7     22.8(5)     .       .       .       .       ?       
C3   N2   C6   C5      0.4(4)     .       .       .       .       ?       
Pb1  N2   C6   C5   -157.5(2)     .       .       .       .       ?       
C4   C5   C6   N2     -0.7(4)     .       .       .       .       ?       
C4   C5   C6   C7    178.9(3)     .       .       .       .       ?       
N2   C6   C7   C8      7.2(6)     .       .       .       .       ?       
C5   C6   C7   C8   -172.4(3)     .       .       .       .       ?       
N2   C6   C7   C41  -176.8(3)     .       .       .       .       ?       
C5   C6   C7   C41     3.6(5)     .       .       .       .       ?       
C11  N3   C8   C7    174.9(3)     .       .       .       .       ?       
Pb1  N3   C8   C7    -38.8(5)     .       .       .       .       ?       
C11  N3   C8   C9     -1.7(4)     .       .       .       .       ?       
Pb1  N3   C8   C9    144.6(2)     .       .       .       .       ?       
C6   C7   C8   N3      2.1(6)     .       .       .       .       ?       
C41  C7   C8   N3   -173.9(3)     .       .       .       .       ?       
C6   C7   C8   C9    178.2(3)     .       .       .       .       ?       
C41  C7   C8   C9      2.2(5)     .       .       .       .       ?       
N3   C8   C9   C10     1.0(4)     .       .       .       .       ?       
C7   C8   C9   C10  -175.6(3)     .       .       .       .       ?       
C8   C9   C10  C11     0.0(4)     .       .       .       .       ?       
C8   N3   C11  C12  -175.1(3)     .       .       .       .       ?       
Pb1  N3   C11  C12    38.7(5)     .       .       .       .       ?       
C8   N3   C11  C10     1.6(4)     .       .       .       .       ?       
Pb1  N3   C11  C10  -144.6(2)     .       .       .       .       ?       
C9   C10  C11  N3     -1.0(4)     .       .       .       .       ?       
C9   C10  C11  C12   175.7(3)     .       .       .       .       ?       
N3   C11  C12  C13     0.8(6)     .       .       .       .       ?       
C10  C11  C12  C13  -175.5(3)     .       .       .       .       ?       
N3   C11  C12  C81   176.4(3)     .       .       .       .       ?       
C10  C11  C12  C81     0.2(5)     .       .       .       .       ?       
C16  N4   C13  C12   177.9(3)     .       .       .       .       ?       
Pb1  N4   C13  C12   -20.5(5)     .       .       .       .       ?       
C16  N4   C13  C14     1.2(4)     .       .       .       .       ?       
Pb1  N4   C13  C14   162.8(2)     .       .       .       .       ?       
C11  C12  C13  N4    -11.1(6)     .       .       .       .       ?       
C81  C12  C13  N4    173.1(3)     .       .       .       .       ?       
C11  C12  C13  C14   165.2(3)     .       .       .       .       ?       
C81  C12  C13  C14   -10.6(5)     .       .       .       .       ?       
N4   C13  C14  C15    -1.0(4)     .       .       .       .       ?       
C12  C13  C14  C15  -177.8(3)     .       .       .       .       ?       
C13  C14  C15  C16     0.4(4)     .       .       .       .       ?       
C13  N4   C16  C17  -178.0(3)     .       .       .       .       ?       
Pb1  N4   C16  C17    20.4(5)     .       .       .       .       ?       
C13  N4   C16  C15    -0.9(4)     .       .       .       .       ?       
Pb1  N4   C16  C15  -162.4(2)     .       .       .       .       ?       
C14  C15  C16  N4      0.2(4)     .       .       .       .       ?       
C14  C15  C16  C17   177.4(3)     .       .       .       .       ?       
N4   C16  C17  C18     9.9(6)     .       .       .       .       ?       
C15  C16  C17  C18  -166.8(3)     .       .       .       .       ?       
N4   C16  C17  C71  -173.5(3)     .       .       .       .       ?       
C15  C16  C17  C71     9.7(5)     .       .       .       .       ?       
C1   N1   C18  C17   176.6(3)     .       .       .       .       ?       
Pb1  N1   C18  C17   -37.8(5)     .       .       .       .       ?       
C1   N1   C18  C19    -0.5(4)     .       .       .       .       ?       
Pb1  N1   C18  C19   145.1(2)     .       .       .       .       ?       
C16  C17  C18  N1     -0.4(6)     .       .       .       .       ?       
C71  C17  C18  N1   -176.9(3)     .       .       .       .       ?       
C16  C17  C18  C19   176.2(3)     .       .       .       .       ?       
C71  C17  C18  C19    -0.2(5)     .       .       .       .       ?       
N1   C18  C19  C20    -0.5(4)     .       .       .       .       ?       
C17  C18  C19  C20  -177.6(3)     .       .       .       .       ?       
C18  C19  C20  C1      1.3(4)     .       .       .       .       ?       
N1   C1   C20  C19    -1.6(4)     .       .       .       .       ?       
C2   C1   C20  C19   174.5(3)     .       .       .       .       ?       
C3   C2   C21  C22   -71.3(5)     .       .       .       .       ?       
C1   C2   C21  C22   112.6(4)     .       .       .       .       ?       
C3   C2   C21  C26   110.5(4)     .       .       .       .       ?       
C1   C2   C21  C26   -65.7(5)     .       .       .       .       ?       
C26  C21  C22  C23     3.0(6)     .       .       .       .       ?       
C2   C21  C22  C23  -175.2(3)     .       .       .       .       ?       
C21  C22  C23  C24    -0.4(6)     .       .       .       .       ?       
C22  C23  C24  C25    -1.5(7)     .       .       .       .       ?       
C23  C24  C25  C26     0.8(7)     .       .       .       .       ?       
C24  C25  C26  C21     1.9(6)     .       .       .       .       ?       
C24  C25  C26  N27  -177.3(4)     .       .       .       .       ?       
C22  C21  C26  C25    -3.8(6)     .       .       .       .       ?       
C2   C21  C26  C25   174.5(4)     .       .       .       .       ?       
C22  C21  C26  N27   175.5(3)     .       .       .       .       ?       
C2   C21  C26  N27    -6.2(5)     .       .       .       .       ?       
C25  C26  N27  C28   -45.2(6)     .       .       .       .       ?       
C21  C26  N27  C28   135.5(5)     .       .       .       .       ?       
C26  N27  C28  O29    15.0(9)     .       .       .       .       ?       
C26  N27  C28  C30  -161.6(4)     .       .       .       .       ?       
O29  C28  C30  C31    32.4(7)     .       .       .       .       ?       
N27  C28  C30  C31  -151.1(4)     .       .       .       .       ?       
O29  C28  C30  C35  -145.0(5)     .       .       .       .       ?       
N27  C28  C30  C35    31.6(6)     .       .       .       .       ?       
C35  C30  C31  C32     0.0        .       .       .       .       ?       
C28  C30  C31  C32  -177.4(4)     .       .       .       .       ?       
C30  C31  C32  C33     0.0        .       .       .       .       ?       
C31  C32  C33  C34     0.0        .       .       .       .       ?       
C32  C33  C34  C35     0.0        .       .       .       .       ?       
C32  C33  C34  C36  -179.3(4)     .       .       .       .       ?       
C33  C34  C35  C30     0.0        .       .       .       .       ?       
C36  C34  C35  C30   179.3(4)     .       .       .       .       ?       
C31  C30  C35  C34     0.0        .       .       .       .       ?       
C28  C30  C35  C34   177.3(4)     .       .       .       .       ?       
C35  C34  C36  C61   -90.6(4)     .       .       .       .       ?       
C33  C34  C36  C61    88.8(4)     .       .       .       .       ?       
C6   C7   C41  C42    74.1(5)     .       .       .       .       ?       
C8   C7   C41  C42  -109.5(4)     .       .       .       .       ?       
C6   C7   C41  C46  -106.8(4)     .       .       .       .       ?       
C8   C7   C41  C46    69.5(5)     .       .       .       .       ?       
C46  C41  C42  C43    -1.1(6)     .       .       .       .       ?       
C7   C41  C42  C43   177.9(4)     .       .       .       .       ?       
C41  C42  C43  C44     2.0(7)     .       .       .       .       ?       
C42  C43  C44  C45    -1.6(8)     .       .       .       .       ?       
C43  C44  C45  C46     0.4(8)     .       .       .       .       ?       
C44  C45  C46  C41     0.5(6)     .       .       .       .       ?       
C44  C45  C46  N47  -179.3(4)     .       .       .       .       ?       
C42  C41  C46  C45    -0.1(6)     .       .       .       .       ?       
C7   C41  C46  C45  -179.2(3)     .       .       .       .       ?       
C42  C41  C46  N47   179.7(3)     .       .       .       .       ?       
C7   C41  C46  N47     0.6(5)     .       .       .       .       ?       
C45  C46  N47  C48    53.5(6)     .       .       .       .       ?       
C41  C46  N47  C48  -126.3(4)     .       .       .       .       ?       
C46  N47  C48  O49   -22.5(6)     .       .       .       .       ?       
C46  N47  C48  C50   155.9(3)     .       .       .       .       ?       
O49  C48  C50  C51   -22.2(5)     .       .       .       .       ?       
N47  C48  C50  C51   159.4(3)     .       .       .       .       ?       
O49  C48  C50  C55   155.2(3)     .       .       .       .       ?       
N47  C48  C50  C55   -23.2(4)     .       .       .       .       ?       
C55  C50  C51  C52     0.0        .       .       .       .       ?       
C48  C50  C51  C52   177.4(3)     .       .       .       .       ?       
C50  C51  C52  C53     0.0        .       .       .       .       ?       
C51  C52  C53  C54     0.0        .       .       .       .       ?       
C52  C53  C54  C55     0.0        .       .       .       .       ?       
C52  C53  C54  C56   177.5(3)     .       .       .       .       ?       
C53  C54  C55  C50     0.0        .       .       .       .       ?       
C56  C54  C55  C50  -177.6(3)     .       .       .       .       ?       
C51  C50  C55  C54     0.0        .       .       .       .       ?       
C48  C50  C55  C54  -177.3(3)     .       .       .       .       ?       
C55  C54  C56  C61    79.0(4)     .       .       .       .       ?       
C53  C54  C56  C61   -98.6(3)     .       .       .       .       ?       
C34  C36  C61  C65    57.4(5)     .       .       .       .       ?       
C34  C36  C61  C62   -62.7(4)     .       .       .       .       ?       
C34  C36  C61  C56   177.7(3)     .       .       .       .       ?       
C54  C56  C61  C65   -60.7(5)     .       .       .       .       ?       
C54  C56  C61  C36   179.8(3)     .       .       .       .       ?       
C54  C56  C61  C62    59.7(4)     .       .       .       .       ?       
C65  C61  C62  O64   180.0(4)     .       .       .       .       ?       
C36  C61  C62  O64   -60.5(5)     .       .       .       .       ?       
C56  C61  C62  O64    59.4(5)     .       .       .       .       ?       
C65  C61  C62  O63     0.5(6)     .       .       .       .       ?       
C36  C61  C62  O63   120.0(5)     .       .       .       .       ?       
C56  C61  C62  O63  -120.0(5)     .       .       .       .       ?       
C18  C17  C71  C72    67.4(5)     .       .       .       .       ?       
C16  C17  C71  C72  -109.3(4)     .       .       .       .       ?       
C18  C17  C71  C76  -114.7(4)     .       .       .       .       ?       
C16  C17  C71  C76    68.5(4)     .       .       .       .       ?       
C76  C71  C72  C73     0.2(5)     .       .       .       .       ?       
C17  C71  C72  C73   178.1(3)     .       .       .       .       ?       
C71  C72  C73  C74    -0.4(6)     .       .       .       .       ?       
C72  C73  C74  O77  -179.7(3)     .       .       .       .       ?       
C72  C73  C74  C75     0.4(6)     .       .       .       .       ?       
O77  C74  C75  C76   179.8(4)     .       .       .       .       ?       
C73  C74  C75  C76    -0.2(6)     .       .       .       .       ?       
C74  C75  C76  C71     0.0(7)     .       .       .       .       ?       
C72  C71  C76  C75     0.0(6)     .       .       .       .       ?       
C17  C71  C76  C75  -177.9(4)     .       .       .       .       ?       
C73  C74  O77  C78    -2.3(6)     .       .       .       .       ?       
C75  C74  O77  C78   177.6(4)     .       .       .       .       ?       
C11  C12  C81  C82   118.1(4)     .       .       .       .       ?       
C13  C12  C81  C82   -65.8(4)     .       .       .       .       ?       
C11  C12  C81  C86   -64.4(5)     .       .       .       .       ?       
C13  C12  C81  C86   111.6(4)     .       .       .       .       ?       
C86  C81  C82  C83    -0.1(5)     .       .       .       .       ?       
C12  C81  C82  C83   177.5(3)     .       .       .       .       ?       
C81  C82  C83  C84    -1.2(5)     .       .       .       .       ?       
C82  C83  C84  O87  -176.8(3)     .       .       .       .       ?       
C82  C83  C84  C85     1.3(5)     .       .       .       .       ?       
O87  C84  C85  C86   178.1(3)     .       .       .       .       ?       
C83  C84  C85  C86    -0.2(5)     .       .       .       .       ?       
C84  C85  C86  C81    -1.1(5)     .       .       .       .       ?       
C82  C81  C86  C85     1.2(5)     .       .       .       .       ?       
C12  C81  C86  C85  -176.3(3)     .       .       .       .       ?       
C83  C84  O87  C88    -5.9(5)     .       .       .       .       ?       
C85  C84  O87  C88   175.8(3)     .       .       .       .       ?       

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR CNINOMEPB                                              #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################





