#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:09:03 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/17/7231746.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7231746
loop_
_publ_author_name
'Li, Ziyin'
'Guo, Junzhi'
'Xiang, Fahui'
'Lin, Quanjie'
'Ye, Yingxiang'
'Zhang, Jindan'
'Chen, Shimin'
'Zhang, Zhangjing'
'Xiang, Shengchang'
_publ_section_title
;
 Photochromic naphthalene diimide Cd-MOFs based on different second
 dicarboxylic acid ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7567
_journal_paper_doi               10.1039/C8CE01667D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C32 H22 Cd N6 O8'
_chemical_formula_sum            'C32 H22 Cd N6 O8'
_chemical_formula_weight         730.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-06-24 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                110.328(3)
_cell_angle_beta                 100.145(3)
_cell_angle_gamma                108.530(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9477(5)
_cell_length_b                   12.6996(5)
_cell_length_c                   12.7984(4)
_cell_measurement_reflns_used    10212
_cell_measurement_temperature    296.62(10)
_cell_measurement_theta_max      74.0850
_cell_measurement_theta_min      3.8620
_cell_volume                     1497.64(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.62(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -115.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -38.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  125.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   38.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   38.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749 -125.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749 -125.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749 -125.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000    0.0000 61

#__ type_ start__ end____ width___ exp.time_
 10 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
 11 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 12 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 13 omega   33.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000  120.0000 65

#__ type_ start__ end____ width___ exp.time_
 14 omega   30.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -77.0000  -30.0000 109

#__ type_ start__ end____ width___ exp.time_
 15 omega   94.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  125.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 16 omega   78.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   30.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
 17 omega   33.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 18 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
 19 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   45.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 21 omega   33.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
 22 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -57.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
 23 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -57.0000  -90.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0749532000
_diffrn_orient_matrix_UB_12      -0.1147045000
_diffrn_orient_matrix_UB_13      -0.1189967000
_diffrn_orient_matrix_UB_21      -0.1113215000
_diffrn_orient_matrix_UB_22      0.0459501000
_diffrn_orient_matrix_UB_23      -0.0250981000
_diffrn_orient_matrix_UB_31      0.0810531000
_diffrn_orient_matrix_UB_32      0.0697148000
_diffrn_orient_matrix_UB_33      -0.0599806000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17211
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.116
_diffrn_reflns_theta_min         3.891
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       bright
_exptl_crystal_F_000             736
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0379P)²+0.3483P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5495
_reflns_number_total             5940
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01667d2.cif
_cod_data_source_block           FJU-67
_cod_depositor_comments
'Adding full bibliography for 7231746--7231748.cif.'
_cod_original_cell_volume        1497.63(10)
_cod_database_code               7231746
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'c1 h1 o1 n1 cd1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N1(H1), C8(H8), C3(H3), C7(H7), C2AA(H2AA), C3AA(H3AA), C35(H35),
 C4(H4A), C34(H34)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd 0.32678(2) 0.78415(2) 0.31171(2) 0.02659(6) Uani 1 1 d .
O3 O 0.13314(19) 0.77321(17) 0.36613(16) 0.0464(4) Uani 1 1 d .
O2 O 0.44635(19) 0.76298(16) 0.47573(15) 0.0437(4) Uani 1 1 d .
O4 O 0.2769(2) 0.95274(19) 0.3930(2) 0.0581(5) Uani 1 1 d .
O1 O 0.3438(2) 0.60441(17) 0.30345(15) 0.0476(4) Uani 1 1 d .
O7 O -0.04256(18) 0.63021(17) -0.16607(14) 0.0410(4) Uani 1 1 d .
N2 N 0.2367(2) 0.66202(17) 0.11069(15) 0.0320(4) Uani 1 1 d .
O6 O 0.58904(18) 0.8845(2) -0.02175(17) 0.0604(6) Uani 1 1 d .
N3 N 0.51270(19) 0.90822(17) 0.29291(17) 0.0334(4) Uani 1 1 d .
O8 O 0.25193(19) 0.45244(19) -0.24864(15) 0.0483(4) Uani 1 1 d .
N4 N 0.5451(2) 1.02987(18) 0.32588(17) 0.0366(4) Uani 1 1 d .
H4 H 0.5096 1.0708 0.3697 0.044 Uiso 1 1 calc R
N1 N 0.19459(19) 0.53894(17) 0.07364(15) 0.0310(4) Uani 1 1 d .
H1 H 0.2007 0.5049 0.1207 0.037 Uiso 1 1 calc R
O5 O 0.93585(19) 1.1087(2) 0.32586(16) 0.0567(5) Uani 1 1 d .
N6 N 0.10608(19) 0.54264(17) -0.20573(15) 0.0309(4) Uani 1 1 d .
N5 N 0.7614(2) 0.98919(19) 0.15255(18) 0.0384(5) Uani 1 1 d .
C12 C 0.5866(2) 0.8785(2) 0.2249(2) 0.0352(5) Uani 1 1 d .
C6 C 0.4613(2) 0.5745(2) 0.45604(19) 0.0310(4) Uani 1 1 d .
C11 C 0.2124(2) 0.6786(2) 0.01294(19) 0.0317(5) Uani 1 1 d .
C1 C 0.4147(2) 0.6533(2) 0.40929(19) 0.0313(4) Uani 1 1 d .
C8 C 0.4833(2) 0.3844(2) 0.4235(2) 0.0369(5) Uani 1 1 d .
H8 H 0.4715 0.3065 0.3721 0.044 Uiso 1 1 calc R
C28 C 0.0200(2) 0.50688(19) -0.44151(16) 0.0262(4) Uani 1 1 d .
C1AA C 0.1178(2) 0.4641(2) -0.40765(18) 0.0290(4) Uani 1 1 d .
C17 C 0.2504(4) 0.8039(3) 0.0187(3) 0.0513(7) Uani 1 1 d .
C19 C -0.0365(2) 0.5652(2) -0.36127(18) 0.0282(4) Uani 1 1 d .
C2 C 0.1690(2) 0.8865(2) 0.4004(2) 0.0375(5) Uani 1 1 d .
C36 C 0.8120(2) 0.9430(2) -0.0337(2) 0.0350(5) Uani 1 1 d .
C9 C 0.1423(2) 0.4754(2) -0.04355(18) 0.0305(4) Uani 1 1 d .
C3 C 0.1354(3) 1.0710(2) 0.5221(2) 0.0410(5) Uani 1 1 d .
H3 H 0.2263 1.1190 0.5372 0.049 Uiso 1 1 calc R
C20 C 0.0053(2) 0.5820(2) -0.23771(18) 0.0306(4) Uani 1 1 d .
C13 C 0.6660(2) 0.9827(2) 0.2161(2) 0.0371(5) Uani 1 1 d .
C33 C 0.9994(2) 1.0485(2) 0.1546(2) 0.0354(5) Uani 1 1 d .
C14 C 0.6393(3) 1.0790(2) 0.2822(2) 0.0397(5) Uani 1 1 d .
C7 C 0.4453(3) 0.4590(2) 0.3795(2) 0.0370(5) Uani 1 1 d .
H7 H 0.4093 0.4315 0.2987 0.044 Uiso 1 1 calc R
C16 C 0.5805(3) 0.7516(3) 0.1720(3) 0.0563(8) Uani 1 1 d .
H16A H 0.5349 0.7047 0.2092 0.084 Uiso 1 1 calc GR
H16B H 0.6712 0.7556 0.1836 0.084 Uiso 1 1 calc GR
H16C H 0.5314 0.7128 0.0893 0.084 Uiso 1 1 calc GR
C10 C 0.1515(2) 0.5636(2) -0.08510(18) 0.0309(4) Uani 1 1 d .
C5 C 0.0809(2) 0.9456(2) 0.4511(2) 0.0363(5) Uani 1 1 d .
C45 C 0.9522(2) 0.9975(2) 0.0309(2) 0.0318(5) Uani 1 1 d .
C2AA C 0.1704(2) 0.4069(2) -0.4881(2) 0.0359(5) Uani 1 1 d .
H2AA H 0.2338 0.3779 -0.4656 0.043 Uiso 1 1 calc R
C18 C 0.0931(3) 0.3396(2) -0.1020(2) 0.0424(6) Uani 1 1 d .
H18A H 0.1681 0.3182 -0.1125 0.064 Uiso 1 1 calc GR
H18B H 0.0260 0.3076 -0.1772 0.064 Uiso 1 1 calc GR
H18C H 0.0533 0.3050 -0.0539 0.064 Uiso 1 1 calc GR
C0AA C 0.1656(2) 0.4839(2) -0.28355(19) 0.0330(5) Uani 1 1 d .
C37 C 0.7102(2) 0.9351(2) 0.0293(2) 0.0398(5) Uani 1 1 d .
C3AA C -0.1290(2) 0.6082(2) -0.39532(19) 0.0344(5) Uani 1 1 d .
H3AA H -0.1647 0.6476 -0.3410 0.041 Uiso 1 1 calc R
C35 C 0.7700(2) 0.8993(2) -0.1537(2) 0.0429(6) Uani 1 1 d .
H35 H 0.6777 0.8665 -0.1950 0.051 Uiso 1 1 calc R
C4 C -0.0545(3) 0.8748(2) 0.4292(2) 0.0410(5) Uani 1 1 d .
H4A H -0.0916 0.7905 0.3817 0.049 Uiso 1 1 calc R
C32 C 0.9011(2) 1.0524(2) 0.2202(2) 0.0392(5) Uani 1 1 d .
C15 C 0.6973(4) 1.2110(3) 0.3073(3) 0.0701(10) Uani 1 1 d .
H15A H 0.6276 1.2309 0.2728 0.105 Uiso 1 1 calc GR
H15B H 0.7697 1.2273 0.2745 0.105 Uiso 1 1 calc GR
H15C H 0.7321 1.2604 0.3909 0.105 Uiso 1 1 calc GR
C34 C 1.1360(3) 1.0968(3) 0.2152(2) 0.0430(6) Uani 1 1 d .
H34 H 1.1658 1.1267 0.2967 0.052 Uiso 1 1 calc R
H17A H 0.297(4) 0.865(4) 0.092(4) 0.082(12) Uiso 1 1 d .
H17B H 0.173(5) 0.810(4) -0.023(4) 0.111(16) Uiso 1 1 d .
H17C H 0.298(6) 0.813(5) -0.035(5) 0.15(2) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Cd1 O2 96.23(7) . .
O3 Cd1 C1 101.10(7) . .
O3 Cd1 C2 28.03(7) . .
O2 Cd1 C1 27.47(6) . .
O2 Cd1 C2 102.43(6) . .
O4 Cd1 O3 56.23(7) . .
O4 Cd1 O2 106.05(7) . .
O4 Cd1 O1 152.64(7) . .
O4 Cd1 C1 131.17(8) . .
O4 Cd1 C2 28.20(7) . .
O1 Cd1 O3 102.85(7) . .
O1 Cd1 O2 54.99(6) . .
O1 Cd1 C1 27.53(6) . .
O1 Cd1 C2 128.87(8) . .
N2 Cd1 O3 102.50(7) . .
N2 Cd1 O2 133.70(6) . .
N2 Cd1 O4 119.63(8) . .
N2 Cd1 O1 79.53(6) . .
N2 Cd1 C1 106.65(7) . .
N2 Cd1 C2 113.89(7) . .
N3 Cd1 O3 144.85(7) . .
N3 Cd1 O2 96.48(7) . .
N3 Cd1 O4 88.75(7) . .
N3 Cd1 O1 111.28(7) . .
N3 Cd1 N2 91.92(7) . .
N3 Cd1 C1 105.21(7) . .
N3 Cd1 C2 116.91(8) . .
C2 Cd1 C1 118.65(7) . .
C2 O3 Cd1 90.98(15) . .
C1 O2 Cd1 88.99(13) . .
C2 O4 Cd1 91.17(15) . .
C1 O1 Cd1 93.52(14) . .
N1 N2 Cd1 117.33(12) . .
C11 N2 Cd1 137.16(15) . .
C11 N2 N1 105.50(17) . .
N4 N3 Cd1 122.48(13) . .
C12 N3 Cd1 129.14(16) . .
C12 N3 N4 106.13(18) . .
C14 N4 N3 112.12(19) . .
C9 N1 N2 113.30(17) . .
C20 N6 C10 117.39(18) . .
C20 N6 C0AA 124.74(17) . .
C0AA N6 C10 117.87(18) . .
C37 N5 C13 118.06(19) . .
C37 N5 C32 125.11(18) . .
C32 N5 C13 116.82(19) . .
N3 C12 C13 109.0(2) . .
N3 C12 C16 122.3(2) . .
C13 C12 C16 128.7(2) . .
C8 C6 C1 120.0(2) 2_666 .
C7 C6 C1 120.2(2) . .
C7 C6 C8 119.8(2) . 2_666
N2 C11 C17 121.0(2) . .
N2 C11 C10 109.13(19) . .
C10 C11 C17 129.8(2) . .
O2 C1 Cd1 63.55(12) . .
O2 C1 O1 122.5(2) . .
O2 C1 C6 119.9(2) . .
O1 C1 Cd1 58.95(12) . .
O1 C1 C6 117.6(2) . .
C6 C1 Cd1 176.47(16) . .
C7 C8 C6 120.3(2) . 2_666
C1AA C28 C28 119.3(2) . 2_564
C19 C28 C28 119.0(2) . 2_564
C19 C28 C1AA 121.66(18) . .
C28 C1AA C0AA 119.69(19) . .
C2AA C1AA C28 120.31(19) . .
C2AA C1AA C0AA 120.0(2) . .
C28 C19 C20 119.92(19) . .
C3AA C19 C28 120.71(19) . .
C3AA C19 C20 119.4(2) . .
O3 C2 Cd1 61.00(12) . .
O3 C2 O4 121.6(2) . .
O3 C2 C5 119.5(2) . .
O4 C2 Cd1 60.62(13) . .
O4 C2 C5 118.8(2) . .
C5 C2 Cd1 179.42(19) . .
C45 C36 C37 119.7(2) . .
C35 C36 C45 120.3(2) . .
C35 C36 C37 120.0(2) . .
N1 C9 C10 104.85(19) . .
N1 C9 C18 121.7(2) . .
C10 C9 C18 133.4(2) . .
C5 C3 C4 120.2(2) . 2_576
O7 C20 N6 120.91(19) . .
O7 C20 C19 122.0(2) . .
N6 C20 C19 117.05(19) . .
C12 C13 N5 126.0(2) . .
C14 C13 N5 126.3(2) . .
C14 C13 C12 107.7(2) . .
C45 C33 C32 119.6(2) . .
C34 C33 C45 120.8(2) . .
C34 C33 C32 119.7(2) . .
N4 C14 C13 105.1(2) . .
N4 C14 C15 123.8(2) . .
C13 C14 C15 131.1(2) . .
C6 C7 C8 119.9(2) . .
C11 C10 N6 125.9(2) . .
C9 C10 N6 126.9(2) . .
C9 C10 C11 107.19(18) . .
C3 C5 C2 120.2(2) . .
C3 C5 C4 119.5(2) . .
C4 C5 C2 120.3(2) . .
C36 C45 C45 118.9(3) . 2_775
C33 C45 C36 121.9(2) . .
C33 C45 C45 119.2(3) . 2_775
C1AA C2AA C3AA 120.2(2) . 2_564
O8 C0AA N6 120.48(19) . .
O8 C0AA C1AA 122.7(2) . .
N6 C0AA C1AA 116.86(19) . .
O6 C37 N5 120.9(2) . .
O6 C37 C36 122.5(2) . .
N5 C37 C36 116.6(2) . .
C19 C3AA C2AA 120.4(2) . 2_564
C36 C35 C34 121.0(2) . 2_775
C5 C4 C3 120.3(2) . 2_576
O5 C32 N5 120.5(2) . .
O5 C32 C33 122.8(2) . .
N5 C32 C33 116.6(2) . .
C33 C34 C35 119.7(2) . 2_775
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.3235(17) .
Cd1 O2 2.4166(17) .
Cd1 O4 2.3152(19) .
Cd1 O1 2.3165(17) .
Cd1 N2 2.3148(18) .
Cd1 N3 2.2541(18) .
Cd1 C1 2.699(2) .
Cd1 C2 2.656(2) .
O3 C2 1.248(3) .
O2 C1 1.245(3) .
O4 C2 1.256(3) .
O1 C1 1.250(3) .
O7 C20 1.214(3) .
N2 N1 1.353(3) .
N2 C11 1.335(3) .
O6 C37 1.208(3) .
N3 N4 1.355(3) .
N3 C12 1.330(3) .
O8 C0AA 1.211(3) .
N4 C14 1.343(3) .
N1 C9 1.338(3) .
O5 C32 1.208(3) .
N6 C20 1.403(3) .
N6 C10 1.436(2) .
N6 C0AA 1.412(3) .
N5 C13 1.432(3) .
N5 C37 1.402(3) .
N5 C32 1.416(3) .
C12 C13 1.388(3) .
C12 C16 1.489(4) .
C6 C1 1.501(3) .
C6 C8 1.388(3) 2_666
C6 C7 1.386(3) .
C11 C17 1.483(4) .
C11 C10 1.401(3) .
C8 C6 1.388(3) 2_666
C8 C7 1.388(3) .
C28 C28 1.415(4) 2_564
C28 C1AA 1.414(3) .
C28 C19 1.404(3) .
C1AA C2AA 1.370(3) .
C1AA C0AA 1.485(3) .
C19 C20 1.485(3) .
C19 C3AA 1.369(3) .
C2 C5 1.502(3) .
C36 C45 1.414(3) .
C36 C37 1.485(3) .
C36 C35 1.369(3) .
C9 C10 1.382(3) .
C9 C18 1.482(3) .
C3 C5 1.384(4) .
C3 C4 1.389(3) 2_576
C13 C14 1.375(3) .
C33 C45 1.407(3) .
C33 C32 1.479(3) .
C33 C34 1.376(3) .
C14 C15 1.481(4) .
C5 C4 1.385(4) .
C45 C45 1.417(4) 2_775
C2AA C3AA 1.406(3) 2_564
C3AA C2AA 1.406(3) 2_564
C35 C34 1.401(3) 2_775
C4 C3 1.389(3) 2_576
C34 C35 1.401(3) 2_775
