#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:09:03 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/17/7231747.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_7231747
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 H20 Cd N7 O8'
_chemical_formula_sum            'C32 H20 Cd N7 O8'
_chemical_formula_weight         742.95
_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             2018-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-06-24 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                112.810(3)
_cell_angle_beta                 98.524(3)
_cell_angle_gamma                107.333(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2419(4)
_cell_length_b                   12.4720(4)
_cell_length_c                   12.7658(4)
_cell_measurement_reflns_used    10324
_cell_measurement_temperature    292.14(10)
_cell_measurement_theta_max      73.9250
_cell_measurement_theta_min      4.1520
_cell_volume                     1502.58(11)
_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      292.14(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   38.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 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_
  3 omega  -69.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749   57.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 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_
  5 omega    1.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749  -99.0000   30.0000 81

#__ type_ start__ end____ width___ exp.time_
  6 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   61.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000 -180.0000 65

#__ type_ start__ end____ width___ exp.time_
  8 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
  9 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 10 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_
 11 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_
 12 omega   33.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000    0.0000 65

#__ type_ start__ end____ width___ exp.time_
 13 omega   24.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 14 omega   30.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000 -150.0000 61

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -77.0000  -60.0000 109

#__ type_ start__ end____ width___ exp.time_
 16 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_
 17 omega   18.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615    0.0000  -90.0000 160

#__ type_ start__ end____ width___ exp.time_
 18 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -57.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 19 omega -114.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -57.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 20 omega    8.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0749   77.0000  -60.0000 90
;
_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      0.0022996000
_diffrn_orient_matrix_UB_12      0.0984820000
_diffrn_orient_matrix_UB_13      0.1202557000
_diffrn_orient_matrix_UB_21      -0.1151581000
_diffrn_orient_matrix_UB_22      -0.1013455000
_diffrn_orient_matrix_UB_23      0.0041326000
_diffrn_orient_matrix_UB_31      0.0968272000
_diffrn_orient_matrix_UB_32      -0.0347120000
_diffrn_orient_matrix_UB_33      0.0659716000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16069
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.263
_diffrn_reflns_theta_min         1.812
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38381
_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    1.642
_exptl_crystal_description       Reddish
_exptl_crystal_F_000             746
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0400P)²+0.7360P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5636
_reflns_number_total             5966
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01667d2.cif
_cod_data_source_block           FJU-68
_cod_depositor_comments
'Adding full bibliography for 7231746--7231748.cif.'
_cod_original_cell_volume        1502.58(9)
_cod_database_code               7231747
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N6(0.5) H6A(0.5) H6B(0.5) N5(0.5) H5A(0.5) H5B(0.5)
3.a Rotating group:
 N6(H6A,H6B), N5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C16(H16), C20(H20), C32(H32), C28(H28)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C)
;
_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
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.16473(2) 0.21420(2) 0.18918(2) 0.02819(6) Uani 1 1 d . .
O2 O 0.0525(2) 0.23660(18) 0.03135(16) 0.0461(4) Uani 1 1 d . .
O3 O 0.3518(2) 0.2243(2) 0.13232(19) 0.0503(5) Uani 1 1 d . .
O4 O 0.2161(2) 0.0400(2) 0.1005(2) 0.0597(6) Uani 1 1 d . .
N1 N 0.2576(2) 0.3398(2) 0.39214(18) 0.0394(5) Uani 1 1 d . .
O6 O 0.5395(2) 0.3730(2) 0.65711(16) 0.0497(5) Uani 1 1 d . .
O1 O 0.1454(2) 0.4021(2) 0.20589(17) 0.0551(5) Uani 1 1 d . .
N3 N -0.0109(2) 0.0952(2) 0.2161(2) 0.0427(5) Uani 1 1 d . .
N2 N 0.3053(2) 0.4666(2) 0.43207(18) 0.0372(5) Uani 1 1 d . .
O7 O -0.0999(2) 0.1242(3) 0.5335(2) 0.0690(7) Uani 1 1 d . .
O5 O 0.2472(2) 0.5487(2) 0.76198(17) 0.0529(5) Uani 1 1 d . .
N7 N 0.3923(2) 0.4603(2) 0.70853(17) 0.0364(4) Uani 1 1 d . .
O8 O -0.4176(3) -0.0990(3) 0.1763(2) 0.0876(9) Uani 1 1 d . .
N4 N -0.0462(2) -0.0309(2) 0.1758(2) 0.0467(5) Uani 1 1 d . .
C18 C 0.4790(2) 0.4935(2) 0.94193(19) 0.0312(5) Uani 1 1 d . .
C12 C 0.2812(3) 0.3223(3) 0.4885(2) 0.0405(6) Uani 1 1 d . .
N8 N -0.2580(2) 0.0185(3) 0.3542(2) 0.0506(6) Uani 1 1 d . .
C22 C -0.0817(3) 0.1296(3) 0.2876(3) 0.0473(6) Uani 1 1 d . .
C17 C 0.3791(2) 0.5330(2) 0.9134(2) 0.0334(5) Uani 1 1 d . .
C3 C 0.0370(2) 0.4286(2) 0.0497(2) 0.0383(5) Uani 1 1 d . .
C10 C 0.3608(3) 0.5309(3) 0.5503(2) 0.0371(5) Uani 1 1 d . .
C1 C 0.0120(3) 0.6198(3) 0.0727(2) 0.0432(6) Uani 1 1 d . .
H1 H 0.0209 0.7014 0.1217 0.052 Uiso 1 1 calc R .
C4 C 0.0804(3) 0.3504(3) 0.0981(2) 0.0380(5) Uani 1 1 d . .
C29 C -0.3187(3) 0.0586(3) 0.5389(3) 0.0448(6) Uani 1 1 d . .
C5 C 0.3214(3) 0.1079(3) 0.0958(2) 0.0415(6) Uani 1 1 d . .
C8 C 0.6284(3) 0.0816(3) 0.0202(2) 0.0427(6) Uani 1 1 d . .
C7 C 0.5383(3) 0.1275(3) 0.0649(2) 0.0435(6) Uani 1 1 d . .
H7 H 0.5641 0.2142 0.1092 0.052 Uiso 1 1 calc R .
C24 C -0.1400(3) -0.0772(3) 0.2194(3) 0.0529(7) Uani 1 1 d . .
C6 C 0.4124(3) 0.0495(3) 0.0462(2) 0.0398(5) Uani 1 1 d . .
C19 C 0.5376(2) 0.4393(2) 0.8568(2) 0.0338(5) Uani 1 1 d . .
C14 C 0.3327(2) 0.5168(2) 0.7917(2) 0.0367(5) Uani 1 1 d . .
C16 C 0.3226(3) 0.5842(3) 0.9980(2) 0.0414(6) Uani 1 1 d . .
H16 H 0.2562 0.6096 0.9787 0.050 Uiso 1 1 calc R .
C11 C 0.3467(3) 0.4400(3) 0.5888(2) 0.0369(5) Uani 1 1 d . .
C2 C 0.0484(3) 0.5501(3) 0.1248(2) 0.0435(6) Uani 1 1 d . .
C30 C -0.4515(3) 0.0045(3) 0.4705(2) 0.0410(6) Uani 1 1 d . .
C15 C 0.4937(2) 0.4213(2) 0.7340(2) 0.0365(5) Uani 1 1 d . .
C20 C 0.6354(3) 0.4018(3) 0.8862(2) 0.0411(6) Uani 1 1 d . .
H20 H 0.6740 0.3669 0.8293 0.049 Uiso 1 1 calc R .
C23 C -0.1622(3) 0.0234(3) 0.2921(3) 0.0483(6) Uani 1 1 d . .
C25 C -0.2004(5) -0.2141(4) 0.1864(5) 0.0941(16) Uani 1 1 d . .
H25A H -0.1757 -0.2617 0.1202 0.141 Uiso 1 1 calc GR .
H25B H -0.2937 -0.2416 0.1647 0.141 Uiso 1 1 calc GR .
H25C H -0.1706 -0.2274 0.2531 0.141 Uiso 1 1 calc GR .
C26 C -0.2153(3) 0.0711(3) 0.4782(3) 0.0487(7) Uani 1 1 d . .
C31 C -0.4899(3) -0.0420(3) 0.3465(3) 0.0475(6) Uani 1 1 d . .
C9 C 0.4184(3) 0.6706(3) 0.6132(3) 0.0506(7) Uani 1 1 d . .
H9A H 0.4495 0.7024 0.5608 0.076 Uiso 1 1 calc GR .
H9B H 0.4898 0.6990 0.6820 0.076 Uiso 1 1 calc GR .
H9C H 0.3532 0.7010 0.6378 0.076 Uiso 1 1 calc GR .
C13 C 0.2399(4) 0.1936(3) 0.4797(3) 0.0667(10) Uani 1 1 d . .
H13A H 0.1731 0.1813 0.5178 0.100 Uiso 1 1 calc GR .
H13B H 0.3136 0.1843 0.5183 0.100 Uiso 1 1 calc GR .
H13C H 0.2064 0.1319 0.3974 0.100 Uiso 1 1 calc GR .
C32 C -0.6192(3) -0.0908(3) 0.2822(3) 0.0547(7) Uani 1 1 d . .
H32 H -0.6431 -0.1185 0.2004 0.066 Uiso 1 1 calc R .
C21 C -0.0718(4) 0.2623(3) 0.3480(4) 0.0739(11) Uani 1 1 d . .
H21A H -0.0078 0.3061 0.4250 0.111 Uiso 1 1 calc GR .
H21B H -0.1551 0.2622 0.3572 0.111 Uiso 1 1 calc GR .
H21C H -0.0462 0.3040 0.3008 0.111 Uiso 1 1 calc GR .
C28 C -0.2850(3) 0.0984(3) 0.6584(3) 0.0524(7) Uani 1 1 d . .
H28 H -0.1974 0.1310 0.7016 0.063 Uiso 1 1 calc R .
C27 C -0.3900(3) -0.0438(3) 0.2829(3) 0.0555(8) Uani 1 1 d . .
N6 N 0.0907(6) 0.6068(5) 0.2509(4) 0.0566(13) Uani 0.5 1 d . P
H6A H 0.0520 0.6568 0.2794 0.068 Uiso 0.5 1 d GR P
H6B H 0.0716 0.5487 0.2736 0.068 Uiso 0.5 1 d GR P
N5 N 0.7482(5) 0.1691(5) 0.0419(5) 0.0533(12) Uani 0.5 1 d . P
H5A H 0.8019 0.1322 0.0278 0.064 Uiso 0.5 1 d GR P
H5B H 0.7419 0.2037 -0.0042 0.064 Uiso 0.5 1 d GR P
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'
Cd Cd -0.8075 1.2024 '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_
_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
O2 Cd1 C4 27.49(7) . .
O2 Cd1 C5 103.19(7) . .
O3 Cd1 O2 96.43(7) . .
O3 Cd1 O4 56.39(7) . .
O3 Cd1 N1 99.60(8) . .
O3 Cd1 O1 102.98(8) . .
O3 Cd1 C4 100.81(8) . .
O3 Cd1 C5 28.15(8) . .
O4 Cd1 O2 106.21(8) . .
O4 Cd1 O1 153.01(8) . .
O4 Cd1 C4 131.17(8) . .
O4 Cd1 C5 28.25(8) . .
N1 Cd1 O2 134.79(7) . .
N1 Cd1 O4 117.90(8) . .
N1 Cd1 O1 80.05(7) . .
N1 Cd1 C4 107.56(8) . .
N1 Cd1 C5 110.73(8) . .
O1 Cd1 O2 55.16(6) . .
O1 Cd1 C4 27.67(7) . .
O1 Cd1 C5 129.38(9) . .
N3 Cd1 O2 97.86(8) . .
N3 Cd1 O3 146.58(8) . .
N3 Cd1 O4 90.56(8) . .
N3 Cd1 N1 91.40(8) . .
N3 Cd1 O1 109.99(9) . .
N3 Cd1 C4 105.77(8) . .
N3 Cd1 C5 118.64(9) . .
C5 Cd1 C4 118.97(8) . .
C4 O2 Cd1 91.15(15) . .
C5 O3 Cd1 91.67(17) . .
C5 O4 Cd1 91.19(17) . .
N2 N1 Cd1 117.24(14) . .
C12 N1 Cd1 136.83(18) . .
C12 N1 N2 105.9(2) . .
C4 O1 Cd1 91.99(16) . .
N4 N3 Cd1 122.14(17) . .
C22 N3 Cd1 130.0(2) . .
C22 N3 N4 106.6(2) . .
C10 N2 N1 112.60(19) . .
C14 N7 C11 118.1(2) . .
C14 N7 C15 124.81(19) . .
C15 N7 C11 117.1(2) . .
C24 N4 N3 111.0(2) . .
C17 C18 C18 119.8(3) . 2_667
C19 C18 C18 118.8(3) . 2_667
C19 C18 C17 121.4(2) . .
N1 C12 C11 108.9(2) . .
N1 C12 C13 121.4(2) . .
C11 C12 C13 129.7(2) . .
C26 N8 C23 118.4(2) . .
C26 N8 C27 125.3(2) . .
C27 N8 C23 116.3(2) . .
N3 C22 C23 108.8(3) . .
N3 C22 C21 122.5(3) . .
C23 C22 C21 128.7(3) . .
C18 C17 C14 120.1(2) . .
C16 C17 C18 120.1(2) . .
C16 C17 C14 119.8(2) . .
C1 C3 C4 118.9(2) 2_565 .
C1 C3 C2 119.7(2) 2_565 .
C2 C3 C4 121.4(2) . .
N2 C10 C11 105.2(2) . .
N2 C10 C9 121.8(2) . .
C11 C10 C9 133.0(2) . .
C3 C1 C2 122.2(3) 2_565 .
O2 C4 Cd1 61.35(13) . .
O2 C4 O1 121.7(2) . .
O2 C4 C3 119.8(2) . .
O1 C4 Cd1 60.34(13) . .
O1 C4 C3 118.5(2) . .
C3 C4 Cd1 178.50(19) . .
C30 C29 C26 119.2(2) . .
C28 C29 C30 120.7(3) . .
C28 C29 C26 120.1(3) . .
O3 C5 Cd1 60.18(14) . .
O3 C5 O4 120.7(3) . .
O3 C5 C6 119.3(3) . .
O4 C5 Cd1 60.57(14) . .
O4 C5 C6 119.9(3) . .
C6 C5 Cd1 178.49(18) . .
C7 C8 C6 117.7(3) . 2_655
N5 C8 C7 116.8(3) . .
N5 C8 C6 125.4(3) . 2_655
C6 C7 C8 122.7(3) . .
N4 C24 C23 106.1(3) . .
N4 C24 C25 122.5(3) . .
C23 C24 C25 131.4(3) . .
C8 C6 C5 121.6(2) 2_655 .
C7 C6 C5 118.9(3) . .
C7 C6 C8 119.5(3) . 2_655
C18 C19 C15 120.2(2) . .
C20 C19 C18 120.7(2) . .
C20 C19 C15 119.2(2) . .
O5 C14 N7 120.1(2) . .
O5 C14 C17 123.1(2) . .
N7 C14 C17 116.8(2) . .
C17 C16 C20 120.3(2) . 2_667
C12 C11 N7 125.6(2) . .
C10 C11 N7 127.0(2) . .
C10 C11 C12 107.4(2) . .
C3 C2 N6 124.7(3) . .
C1 C2 C3 118.1(2) . .
C1 C2 N6 117.2(3) . .
C30 C30 C29 118.7(3) 2_456 .
C31 C30 C29 122.2(2) . .
C31 C30 C30 119.2(3) . 2_456
O6 C15 N7 120.7(2) . .
O6 C15 C19 122.5(2) . .
N7 C15 C19 116.7(2) . .
C19 C20 C16 120.3(2) . 2_667
C22 C23 N8 126.5(3) . .
C24 C23 N8 125.9(3) . .
C24 C23 C22 107.4(2) . .
O7 C26 N8 121.5(3) . .
O7 C26 C29 121.9(3) . .
N8 C26 C29 116.6(2) . .
C30 C31 C27 119.5(3) . .
C32 C31 C30 121.2(3) . .
C32 C31 C27 119.3(3) . .
C31 C32 C28 119.3(3) . 2_456
C29 C28 C32 120.9(3) . 2_456
O8 C27 N8 120.6(3) . .
O8 C27 C31 122.7(3) . .
N8 C27 C31 116.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.3711(17) .
Cd1 O3 2.308(2) .
Cd1 O4 2.317(2) .
Cd1 N1 2.310(2) .
Cd1 O1 2.349(2) .
Cd1 N3 2.252(2) .
Cd1 C4 2.701(2) .
Cd1 C5 2.660(3) .
O2 C4 1.247(3) .
O3 C5 1.255(3) .
O4 C5 1.259(3) .
N1 N2 1.356(3) .
N1 C12 1.333(3) .
O6 C15 1.211(3) .
O1 C4 1.255(3) .
N3 N4 1.355(3) .
N3 C22 1.329(3) .
N2 C10 1.340(3) .
O7 C26 1.214(4) .
O5 C14 1.209(3) .
N7 C14 1.409(3) .
N7 C11 1.433(3) .
N7 C15 1.410(3) .
O8 C27 1.201(4) .
N4 C24 1.347(4) .
C18 C18 1.416(4) 2_667
C18 C17 1.409(3) .
C18 C19 1.407(3) .
C12 C11 1.399(4) .
C12 C13 1.485(4) .
N8 C23 1.429(3) .
N8 C26 1.397(4) .
N8 C27 1.413(4) .
C22 C23 1.392(4) .
C22 C21 1.490(5) .
C17 C14 1.477(3) .
C17 C16 1.374(4) .
C3 C1 1.388(4) 2_565
C3 C4 1.495(3) .
C3 C2 1.397(4) .
C10 C11 1.377(3) .
C10 C9 1.480(4) .
C1 C3 1.388(4) 2_565
C1 C2 1.394(4) .
C29 C30 1.416(4) .
C29 C26 1.492(4) .
C29 C28 1.360(4) .
C5 C6 1.501(4) .
C8 C7 1.394(4) .
C8 C6 1.402(4) 2_655
C8 N5 1.365(6) .
C7 C6 1.380(4) .
C24 C23 1.361(4) .
C24 C25 1.491(5) .
C6 C8 1.402(4) 2_655
C19 C15 1.477(3) .
C19 C20 1.374(4) .
C16 C20 1.408(3) 2_667
C2 N6 1.417(5) .
C30 C30 1.416(5) 2_456
C30 C31 1.401(4) .
C20 C16 1.408(3) 2_667
C31 C32 1.374(4) .
C31 C27 1.481(4) .
C32 C28 1.407(4) 2_456
C28 C32 1.407(4) 2_456
