#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:52:02 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298219 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249656.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_7249656
loop_
_publ_author_name
'Zhao, Yan'
'Zhou, Xing'
'Liu, Zheng-Yu'
'Wang, Jia-Jun'
'Ding, Bo'
'Liu, Gui-Xi'
'Yang, En-Cui'
_publ_section_title
;
 Tailoring the coordination microenvironment of Zn(ii) in a
 light-responsive coordination polymer system for molecular sensing and
 photodegradation performance
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              325
_journal_page_last               336
_journal_paper_doi               10.1039/D4CE00952E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C31 H23 Cd2 N9 O8'
_chemical_formula_sum            'C31 H24 Cd2 N9 O8'
_chemical_formula_weight         875.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2021-01-04 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                96.080(4)
_cell_angle_beta                 94.163(4)
_cell_angle_gamma                97.240(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6589(3)
_cell_length_b                   8.3363(3)
_cell_length_c                   22.8520(13)
_cell_measurement_reflns_used    4676
_cell_measurement_temperature    146.55(16)
_cell_measurement_theta_max      29.4000
_cell_measurement_theta_min      4.0390
_cell_volume                     1433.78(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      146.55(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  84.00   1.00    1.22    --   10.93  38.00 -90.00   96
  2  ω      2.00  52.00   1.00    1.22    --   10.93 -99.00   0.00   50
  3  ω      3.00  29.00   1.00    1.22    --  -11.01 -99.00  30.00   26
  4  ω    -16.00  30.00   1.00    1.22    --  -11.01 -99.00   0.00   46
  5  ω    -68.00  29.00   1.00    1.22    --   10.93 -19.00  90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075201000
_diffrn_orient_matrix_UB_12      0.0147353000
_diffrn_orient_matrix_UB_13      0.0312829000
_diffrn_orient_matrix_UB_21      -0.0487333000
_diffrn_orient_matrix_UB_22      0.0665624000
_diffrn_orient_matrix_UB_23      -0.0016161000
_diffrn_orient_matrix_UB_31      -0.0796898000
_diffrn_orient_matrix_UB_32      -0.0530059000
_diffrn_orient_matrix_UB_33      0.0007305000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10479
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.366
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         5026
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0323
_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)+(0.0247P)²+0.1915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4206
_reflns_number_total             5026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00952e2.cif
_cod_data_source_block           a170612a
_cod_depositor_comments
'Adding full bibliography for 7249656--7249658.cif.'
_cod_original_cell_volume        1433.77(12)
_cod_database_code               7249656
_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 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O16-H16
 0.85 with sigma of 0.01
 O17-H17A = O17-H17B
 0.85 with sigma of 0.01
 H17A-H17B
 1.37 with sigma of 0.01
 C30-H16
 1.882999 with sigma of 0.02
 Cd1-H16
 2.871438 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15),
 C16(H16A), C18(H18), C19(H19), C20(H20), C23(H23), C25(H25), C27(H27)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2017-06-12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.876
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.44711(4) 0.70665(3) 0.23219(2) 0.01492(9) Uani 1 1 d D . . . .
Cd2 Cd -0.28830(3) 1.42385(3) -0.02807(2) 0.01239(9) Uani 1 1 d . . . . .
O10 O 0.2726(3) 0.6721(3) 0.12671(12) 0.0160(6) Uani 1 1 d . . . . .
O11 O 0.3027(3) 0.8946(3) 0.19047(12) 0.0198(6) Uani 1 1 d . . . . .
O12 O 0.1842(3) 1.3436(3) 0.05931(12) 0.0149(6) Uani 1 1 d . . . . .
O13 O -0.1036(4) 1.3535(3) 0.03895(12) 0.0201(6) Uani 1 1 d . . . . .
O14 O -0.5117(3) 0.8160(3) 0.03103(13) 0.0226(7) Uani 1 1 d . . . . .
O15 O -0.3934(3) 0.5962(3) 0.04823(11) 0.0149(6) Uani 1 1 d . . . . .
O16 O 0.1868(4) 0.5629(3) 0.25314(14) 0.0280(8) Uani 1 1 d D . . . .
H16 H 0.116(3) 0.610(3) 0.2746(15) 0.042 Uiso 1 1 d DR . . . .
O17 O 0.6978(4) 0.8188(3) 0.19767(13) 0.0190(6) Uani 1 1 d D . . . .
H17A H 0.788(3) 0.824(4) 0.2217(13) 0.013(11) Uiso 1 1 d D . . . .
H17B H 0.684(5) 0.913(2) 0.1902(18) 0.043(15) Uiso 1 1 d D . . . .
N1 N 0.9922(4) 0.2513(4) 0.67550(15) 0.0180(8) Uani 1 1 d . . . . .
N2 N 1.0665(4) 0.1385(4) 0.70366(15) 0.0209(8) Uani 1 1 d . . . . .
N3 N 1.0993(4) 0.0209(4) 0.66421(16) 0.0219(8) Uani 1 1 d . . . . .
N4 N 1.0469(5) 0.0522(4) 0.61003(15) 0.0217(8) Uani 1 1 d . . . . .
N5 N 0.5744(4) 0.6103(3) 0.31789(14) 0.0127(7) Uani 1 1 d . . . . .
N6 N 0.4343(4) 0.8884(4) 0.32196(14) 0.0149(7) Uani 1 1 d . . . . .
N7 N 0.4263(4) 1.0897(4) 0.42667(16) 0.0232(8) Uani 1 1 d . . . . .
N8 N 0.5466(4) 0.4514(4) 0.20818(14) 0.0148(7) Uani 1 1 d . . . . .
N9 N 0.6476(4) 0.1450(4) 0.18489(15) 0.0189(8) Uani 1 1 d . . . . .
C1 C 0.9802(5) 0.1941(4) 0.61826(18) 0.0166(9) Uani 1 1 d . . . . .
C2 C 0.9088(5) 0.2726(4) 0.56877(17) 0.0156(9) Uani 1 1 d . . . . .
C3 C 0.8128(5) 0.4028(4) 0.57674(18) 0.0175(9) Uani 1 1 d . . . . .
H3 H 0.7935 0.4447 0.6147 0.021 Uiso 1 1 calc R . . . .
C4 C 0.7452(5) 0.4713(5) 0.52850(18) 0.0181(9) Uani 1 1 d . . . . .
H4 H 0.6801 0.5576 0.5347 0.022 Uiso 1 1 calc R . . . .
C5 C 0.7734(5) 0.4129(4) 0.47107(17) 0.0154(9) Uani 1 1 d . . . . .
C6 C 0.8720(5) 0.2832(4) 0.46357(19) 0.0194(9) Uani 1 1 d . . . . .
H6 H 0.8933 0.2423 0.4257 0.023 Uiso 1 1 calc R . . . .
C7 C 0.9382(5) 0.2148(5) 0.51136(18) 0.0199(9) Uani 1 1 d . . . . .
H7 H 1.0035 0.1286 0.5052 0.024 Uiso 1 1 calc R . . . .
C8 C 0.7035(5) 0.4819(4) 0.41826(17) 0.0153(9) Uani 1 1 d . . . . .
C9 C 0.6472(5) 0.6355(4) 0.42229(17) 0.0155(9) Uani 1 1 d . . . . .
H9 H 0.6533 0.6980 0.4588 0.019 Uiso 1 1 calc R . . . .
C10 C 0.5819(5) 0.6946(4) 0.37141(17) 0.0145(9) Uani 1 1 d . . . . .
C11 C 0.6279(5) 0.4618(4) 0.31311(18) 0.0155(9) Uani 1 1 d . . . . .
C12 C 0.6916(5) 0.3961(5) 0.36228(17) 0.0161(9) Uani 1 1 d . . . . .
H12 H 0.7268 0.2930 0.3577 0.019 Uiso 1 1 calc R . . . .
C13 C 0.5077(5) 0.8527(4) 0.37288(17) 0.0139(9) Uani 1 1 d . . . . .
C14 C 0.5057(5) 0.9570(5) 0.42431(19) 0.0217(10) Uani 1 1 d . . . . .
H14 H 0.5630 0.9325 0.4589 0.026 Uiso 1 1 calc R . . . .
C15 C 0.3488(5) 1.1189(5) 0.37553(19) 0.0204(10) Uani 1 1 d . . . . .
H15 H 0.2877 1.2084 0.3752 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3550(5) 1.0226(4) 0.32323(18) 0.0181(9) Uani 1 1 d . . . . .
H16A H 0.3036 1.0511 0.2884 0.022 Uiso 1 1 calc R . . . .
C17 C 0.6125(5) 0.3755(4) 0.25219(17) 0.0132(9) Uani 1 1 d . . . . .
C18 C 0.6615(5) 0.2221(4) 0.23928(18) 0.0164(9) Uani 1 1 d . . . . .
H18 H 0.7062 0.1707 0.2702 0.020 Uiso 1 1 calc R . . . .
C19 C 0.5830(5) 0.2227(5) 0.14186(18) 0.0176(9) Uani 1 1 d . . . . .
H19 H 0.5705 0.1725 0.1032 0.021 Uiso 1 1 calc R . . . .
C20 C 0.5344(5) 0.3758(5) 0.15340(18) 0.0203(9) Uani 1 1 d . . . . .
H20 H 0.4922 0.4275 0.1222 0.024 Uiso 1 1 calc R . . . .
C21 C 0.2323(5) 0.8117(4) 0.14388(17) 0.0128(9) Uani 1 1 d . . . . .
C22 C 0.0932(5) 0.8796(4) 0.10866(17) 0.0122(8) Uani 1 1 d . . . . .
C23 C 0.1176(5) 1.0419(4) 0.09816(16) 0.0119(8) Uani 1 1 d . . . . .
H23 H 0.2239 1.1066 0.1114 0.014 Uiso 1 1 calc R . . . .
C24 C -0.0136(5) 1.1080(4) 0.06838(17) 0.0107(8) Uani 1 1 d . . . . .
C25 C -0.1770(5) 1.0135(4) 0.05011(16) 0.0104(8) Uani 1 1 d . . . . .
H25 H -0.2669 1.0583 0.0308 0.013 Uiso 1 1 calc R . . . .
C26 C -0.2029(5) 0.8507(4) 0.06136(16) 0.0105(8) Uani 1 1 d . . . . .
C27 C -0.0675(5) 0.7836(4) 0.08895(16) 0.0115(8) Uani 1 1 d . . . . .
H27 H -0.0834 0.6739 0.0944 0.014 Uiso 1 1 calc R . . . .
C28 C 0.0229(5) 1.2826(4) 0.05380(16) 0.0118(8) Uani 1 1 d . . . . .
C29 C -0.3802(5) 0.7498(4) 0.04509(16) 0.0123(8) Uani 1 1 d . . . . .
C30 C 0.0821(6) 0.4343(5) 0.2159(2) 0.0365(12) Uani 1 1 d D . . . .
H30A H 0.1213 0.4304 0.1764 0.044 Uiso 1 1 calc R . . . .
H30B H -0.0403 0.4538 0.2135 0.044 Uiso 1 1 calc R . . . .
C31 C 0.0965(7) 0.2701(6) 0.2399(3) 0.0516(15) Uani 1 1 d . . . . .
H31A H 0.0243 0.1845 0.2144 0.077 Uiso 1 1 calc GR . . . .
H31B H 0.0568 0.2738 0.2789 0.077 Uiso 1 1 calc GR . . . .
H31C H 0.2173 0.2498 0.2415 0.077 Uiso 1 1 calc GR . . . .
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
_geom_angle_publ_flag
O11 Cd1 O10 52.81(8) . . ?
O11 Cd1 O16 92.21(10) . . ?
O11 Cd1 N5 149.72(10) . . ?
O11 Cd1 N6 82.47(10) . . ?
O11 Cd1 N8 141.27(10) . . ?
O16 Cd1 O10 80.65(10) . . ?
O16 Cd1 N5 85.41(11) . . ?
O16 Cd1 N6 87.83(10) . . ?
O16 Cd1 N8 87.07(10) . . ?
O17 Cd1 O10 92.23(9) . . ?
O17 Cd1 O11 88.43(10) . . ?
O17 Cd1 O16 170.47(10) . . ?
O17 Cd1 N5 98.78(11) . . ?
O17 Cd1 N6 101.67(10) . . ?
O17 Cd1 N8 86.49(10) . . ?
N5 Cd1 O10 154.44(9) . . ?
N5 Cd1 N6 67.29(11) . . ?
N6 Cd1 O10 132.85(10) . . ?
N8 Cd1 O10 89.03(10) . . ?
N8 Cd1 N5 68.86(11) . . ?
N8 Cd1 N6 136.12(11) . . ?
O10 Cd2 O14 82.54(9) 2_575 2_475 ?
O10 Cd2 O15 88.35(9) 2_575 2_475 ?
O10 Cd2 O15 152.49(10) 2_575 1_565 ?
O10 Cd2 C29 83.65(9) 2_575 2_475 ?
O12 Cd2 O10 81.70(9) 2_585 2_575 ?
O12 Cd2 O14 154.31(10) 2_585 2_475 ?
O12 Cd2 O15 83.93(8) 2_585 1_565 ?
O12 Cd2 O15 104.49(9) 2_585 2_475 ?
O12 Cd2 C29 130.40(11) 2_585 2_475 ?
O13 Cd2 O10 118.86(10) . 2_575 ?
O13 Cd2 O12 111.39(9) . 2_585 ?
O13 Cd2 O14 93.99(10) . 2_475 ?
O13 Cd2 O15 88.24(10) . 1_565 ?
O13 Cd2 O15 137.11(9) . 2_475 ?
O13 Cd2 C29 117.19(10) . 2_475 ?
O14 Cd2 O15 54.84(9) 2_475 2_475 ?
O14 Cd2 O15 101.42(8) 2_475 1_565 ?
O14 Cd2 C29 26.99(10) 2_475 2_475 ?
O15 Cd2 O15 72.72(10) 1_565 2_475 ?
O15 Cd2 C29 88.04(10) 1_565 2_475 ?
O15 Cd2 C29 27.89(10) 2_475 2_475 ?
Cd2 O10 Cd1 142.94(11) 2_575 . ?
C21 O10 Cd1 83.3(2) . . ?
C21 O10 Cd2 123.8(2) . 2_575 ?
C21 O11 Cd1 100.5(2) . . ?
C28 O12 Cd2 124.7(2) . 2_585 ?
C28 O13 Cd2 151.6(3) . . ?
C29 O14 Cd2 94.1(2) . 2_475 ?
Cd2 O15 Cd2 107.28(10) 1_545 2_475 ?
C29 O15 Cd2 89.6(2) . 2_475 ?
C29 O15 Cd2 119.3(2) . 1_545 ?
Cd1 O16 H16 119.9(15) . . ?
C30 O16 Cd1 126.4(2) . . ?
C30 O16 H16 107.0(15) . . ?
Cd1 O17 H17A 113(2) . . ?
Cd1 O17 H17B 108(3) . . ?
H17A O17 H17B 109.1(17) . . ?
C1 N1 N2 104.8(3) . . ?
N3 N2 N1 109.2(3) . . ?
N2 N3 N4 109.7(3) . . ?
N3 N4 C1 105.0(3) . . ?
C10 N5 Cd1 121.6(2) . . ?
C10 N5 C11 119.0(3) . . ?
C11 N5 Cd1 119.2(3) . . ?
C13 N6 Cd1 119.0(2) . . ?
C13 N6 C16 117.7(3) . . ?
C16 N6 Cd1 123.3(3) . . ?
C14 N7 C15 115.3(3) . . ?
C17 N8 Cd1 118.6(2) . . ?
C20 N8 Cd1 123.4(3) . . ?
C20 N8 C17 117.9(3) . . ?
C18 N9 C19 116.6(3) . . ?
N1 C1 N4 111.3(4) . . ?
N1 C1 C2 126.4(4) . . ?
N4 C1 C2 122.3(4) . . ?
C3 C2 C1 122.8(4) . . ?
C3 C2 C7 118.3(4) . . ?
C7 C2 C1 119.0(4) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.7(4) . . ?
C4 C5 C8 123.0(4) . . ?
C6 C5 C8 119.3(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C5 121.9(3) . . ?
C12 C8 C5 121.2(3) . . ?
C12 C8 C9 116.9(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
N5 C10 C9 122.1(3) . . ?
N5 C10 C13 115.2(4) . . ?
C9 C10 C13 122.7(3) . . ?
N5 C11 C12 121.3(4) . . ?
N5 C11 C17 115.5(4) . . ?
C12 C11 C17 123.2(3) . . ?
C8 C12 H12 119.5 . . ?
C11 C12 C8 120.9(4) . . ?
C11 C12 H12 119.5 . . ?
N6 C13 C10 116.8(3) . . ?
N6 C13 C14 119.9(4) . . ?
C14 C13 C10 123.3(4) . . ?
N7 C14 C13 123.4(4) . . ?
N7 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N7 C15 H15 118.5 . . ?
N7 C15 C16 123.0(4) . . ?
C16 C15 H15 118.5 . . ?
N6 C16 C15 120.7(4) . . ?
N6 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
N8 C17 C11 117.6(3) . . ?
N8 C17 C18 119.3(4) . . ?
C18 C17 C11 123.1(4) . . ?
N9 C18 C17 123.1(4) . . ?
N9 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
N9 C19 H19 119.3 . . ?
N9 C19 C20 121.5(4) . . ?
C20 C19 H19 119.3 . . ?
N8 C20 C19 121.5(4) . . ?
N8 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
O10 C21 C22 119.6(3) . . ?
O11 C21 O10 122.4(4) . . ?
O11 C21 C22 118.0(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 C27 119.2(4) . . ?
C27 C22 C21 120.4(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 C28 119.3(3) . . ?
C25 C24 C28 120.5(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C29 120.0(4) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 C29 119.8(3) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
O12 C28 C24 115.3(3) . . ?
O13 C28 O12 125.7(3) . . ?
O13 C28 C24 119.0(3) . . ?
O14 C29 Cd2 58.93(18) . 2_475 ?
O14 C29 O15 121.2(3) . . ?
O14 C29 C26 120.2(3) . . ?
O15 C29 Cd2 62.47(18) . 2_475 ?
O15 C29 C26 118.5(3) . . ?
C26 C29 Cd2 173.6(2) . 2_475 ?
O16 C30 H30A 109.5 . . ?
O16 C30 H30B 109.5 . . ?
O16 C30 C31 110.5(4) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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
Cd1 O10 2.639(3) . ?
Cd1 O11 2.278(3) . ?
Cd1 O16 2.302(2) . ?
Cd1 O17 2.260(3) . ?
Cd1 N5 2.384(3) . ?
Cd1 N6 2.433(3) . ?
Cd1 N8 2.373(3) . ?
Cd2 O10 2.327(3) 2_575 ?
Cd2 O12 2.212(2) 2_585 ?
Cd2 O13 2.185(3) . ?
Cd2 O14 2.352(2) 2_475 ?
Cd2 O15 2.429(3) 2_475 ?
Cd2 O15 2.391(2) 1_565 ?
Cd2 C29 2.739(3) 2_475 ?
O10 Cd2 2.328(3) 2_575 ?
O10 C21 1.271(4) . ?
O11 C21 1.253(4) . ?
O12 Cd2 2.212(2) 2_585 ?
O12 C28 1.267(4) . ?
O13 C28 1.242(5) . ?
O14 Cd2 2.352(2) 2_475 ?
O14 C29 1.247(5) . ?
O15 Cd2 2.391(2) 1_545 ?
O15 Cd2 2.429(3) 2_475 ?
O15 C29 1.282(4) . ?
O16 H16 0.860(9) . ?
O16 C30 1.417(5) . ?
O17 H17A 0.845(10) . ?
O17 H17B 0.841(10) . ?
N1 N2 1.354(5) . ?
N1 C1 1.337(5) . ?
N2 N3 1.321(4) . ?
N3 N4 1.336(5) . ?
N4 C1 1.348(5) . ?
N5 C10 1.338(5) . ?
N5 C11 1.349(5) . ?
N6 C13 1.333(5) . ?
N6 C16 1.338(5) . ?
N7 C14 1.326(5) . ?
N7 C15 1.332(6) . ?
N8 C17 1.344(5) . ?
N8 C20 1.332(5) . ?
N9 C18 1.328(5) . ?
N9 C19 1.333(5) . ?
C1 C2 1.471(6) . ?
C2 C3 1.389(5) . ?
C2 C7 1.393(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(5) . ?
C5 C6 1.398(5) . ?
C5 C8 1.484(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.398(5) . ?
C8 C12 1.389(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(6) . ?
C10 C13 1.498(5) . ?
C11 C12 1.385(6) . ?
C11 C17 1.487(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.375(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.493(6) . ?
C22 C23 1.391(5) . ?
C22 C27 1.397(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(5) . ?
C24 C25 1.403(5) . ?
C24 C28 1.523(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.400(5) . ?
C26 C27 1.383(5) . ?
C26 C29 1.504(5) . ?
C27 H27 0.9300 . ?
C29 Cd2 2.739(3) 2_475 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.541(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
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
Cd1 O10 C21 O11 9.3(3) . . . . ?
Cd1 O10 C21 C22 -169.1(3) . . . . ?
Cd1 O11 C21 O10 -10.9(3) . . . . ?
Cd1 O11 C21 C22 167.6(2) . . . . ?
Cd1 O16 C30 C31 108.1(4) . . . . ?
Cd1 N5 C10 C9 176.4(3) . . . . ?
Cd1 N5 C10 C13 -0.9(4) . . . . ?
Cd1 N5 C11 C12 -175.6(3) . . . . ?
Cd1 N5 C11 C17 4.0(4) . . . . ?
Cd1 N6 C13 C10 -4.3(4) . . . . ?
Cd1 N6 C13 C14 178.4(2) . . . . ?
Cd1 N6 C16 C15 178.6(2) . . . . ?
Cd1 N8 C17 C11 -3.4(4) . . . . ?
Cd1 N8 C17 C18 176.2(2) . . . . ?
Cd1 N8 C20 C19 -175.6(3) . . . . ?
Cd2 O10 C21 O11 -143.4(3) 2_575 . . . ?
Cd2 O10 C21 C22 38.2(4) 2_575 . . . ?
Cd2 O12 C28 O13 -12.1(5) 2_585 . . . ?
Cd2 O12 C28 C24 169.3(2) 2_585 . . . ?
Cd2 O13 C28 O12 89.7(6) . . . . ?
Cd2 O13 C28 C24 -91.7(5) . . . . ?
Cd2 O14 C29 O15 4.7(4) 2_475 . . . ?
Cd2 O14 C29 C26 -172.6(3) 2_475 . . . ?
Cd2 O15 C29 Cd2 109.7(2) 1_545 . . 2_475 ?
Cd2 O15 C29 O14 -4.6(4) 2_475 . . . ?
Cd2 O15 C29 O14 105.1(3) 1_545 . . . ?
Cd2 O15 C29 C26 172.8(3) 2_475 . . . ?
Cd2 O15 C29 C26 -77.5(4) 1_545 . . . ?
O10 C21 C22 C23 -137.0(3) . . . . ?
O10 C21 C22 C27 47.0(5) . . . . ?
O11 C21 C22 C23 44.6(5) . . . . ?
O11 C21 C22 C27 -131.5(3) . . . . ?
N1 N2 N3 N4 -0.5(4) . . . . ?
N1 C1 C2 C3 -12.9(6) . . . . ?
N1 C1 C2 C7 167.0(3) . . . . ?
N2 N1 C1 N4 -1.1(4) . . . . ?
N2 N1 C1 C2 -179.7(3) . . . . ?
N2 N3 N4 C1 -0.1(4) . . . . ?
N3 N4 C1 N1 0.8(4) . . . . ?
N3 N4 C1 C2 179.4(3) . . . . ?
N4 C1 C2 C3 168.6(3) . . . . ?
N4 C1 C2 C7 -11.4(5) . . . . ?
N5 C10 C13 N6 3.4(4) . . . . ?
N5 C10 C13 C14 -179.4(3) . . . . ?
N5 C11 C12 C8 -0.5(5) . . . . ?
N5 C11 C17 N8 -0.4(5) . . . . ?
N5 C11 C17 C18 180.0(3) . . . . ?
N6 C13 C14 N7 3.3(5) . . . . ?
N7 C15 C16 N6 3.1(5) . . . . ?
N8 C17 C18 N9 0.3(5) . . . . ?
N9 C19 C20 N8 -1.3(5) . . . . ?
C1 N1 N2 N3 1.0(4) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C1 C2 C7 C6 179.2(3) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C2 C7 C6 -0.9(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C3 C4 C5 C8 179.9(3) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C4 C5 C8 C9 17.8(5) . . . . ?
C4 C5 C8 C12 -162.3(3) . . . . ?
C5 C6 C7 C2 0.1(6) . . . . ?
C5 C8 C9 C10 -179.7(3) . . . . ?
C5 C8 C12 C11 -179.3(3) . . . . ?
C6 C5 C8 C9 -162.3(3) . . . . ?
C6 C5 C8 C12 17.6(5) . . . . ?
C7 C2 C3 C4 1.2(5) . . . . ?
C8 C5 C6 C7 -179.5(3) . . . . ?
C8 C9 C10 N5 -1.5(5) . . . . ?
C8 C9 C10 C13 175.6(3) . . . . ?
C9 C8 C12 C11 0.5(5) . . . . ?
C9 C10 C13 N6 -173.9(3) . . . . ?
C9 C10 C13 C14 3.3(5) . . . . ?
C10 N5 C11 C12 -0.6(5) . . . . ?
C10 N5 C11 C17 179.0(3) . . . . ?
C10 C13 C14 N7 -173.8(3) . . . . ?
C11 N5 C10 C9 1.5(5) . . . . ?
C11 N5 C10 C13 -175.8(3) . . . . ?
C11 C17 C18 N9 180.0(3) . . . . ?
C12 C8 C9 C10 0.4(5) . . . . ?
C12 C11 C17 N8 179.2(3) . . . . ?
C12 C11 C17 C18 -0.4(5) . . . . ?
C13 N6 C16 C15 -0.5(5) . . . . ?
C14 N7 C15 C16 -2.3(5) . . . . ?
C15 N7 C14 C13 -0.8(5) . . . . ?
C16 N6 C13 C10 174.9(3) . . . . ?
C16 N6 C13 C14 -2.4(5) . . . . ?
C17 N8 C20 C19 1.7(5) . . . . ?
C17 C11 C12 C8 179.9(3) . . . . ?
C18 N9 C19 C20 0.4(5) . . . . ?
C19 N9 C18 C17 0.1(5) . . . . ?
C20 N8 C17 C11 179.2(3) . . . . ?
C20 N8 C17 C18 -1.2(5) . . . . ?
C21 C22 C23 C24 -176.6(3) . . . . ?
C21 C22 C27 C26 173.7(3) . . . . ?
C22 C23 C24 C25 2.4(5) . . . . ?
C22 C23 C24 C28 -175.6(3) . . . . ?
C23 C22 C27 C26 -2.4(5) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C23 C24 C28 O12 14.3(5) . . . . ?
C23 C24 C28 O13 -164.4(3) . . . . ?
C24 C25 C26 C27 -1.4(5) . . . . ?
C24 C25 C26 C29 176.7(3) . . . . ?
C25 C24 C28 O12 -163.7(3) . . . . ?
C25 C24 C28 O13 17.6(5) . . . . ?
C25 C26 C27 C22 3.4(5) . . . . ?
C25 C26 C29 O14 -12.2(5) . . . . ?
C25 C26 C29 O15 170.4(3) . . . . ?
C27 C22 C23 C24 -0.5(5) . . . . ?
C27 C26 C29 O14 166.0(3) . . . . ?
C27 C26 C29 O15 -11.4(5) . . . . ?
C28 C24 C25 C26 176.5(3) . . . . ?
C29 C26 C27 C22 -174.7(3) . . . . ?
