#------------------------------------------------------------------------------
#$Date: 2024-06-26 00:36:22 +0200 (Wed 26 de Jun de 2024) $
#$Revision: 292589 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/89/7248906.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_7248906
loop_
_publ_author_name
'Wu, Ye-Feng'
'Cheng, Jia-Jun'
'Jiang, Tao'
'Ma, Yu-Chen'
'Kou, Jia-Lei'
'Cheng, Guo-Feng'
'Hu, Xiu-Li'
'Tang, Xiaoyan'
'Ma, Yunsheng'
'Yin, Wen-Yu'
'Cheng, Hong-Jian'
_publ_section_title
;
 Multiresponsive luminescent sensing behaviour of a tetraimidazole ligand
 and its 3D Cd(II) metal-organic frameworks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D4CE00469H
_journal_year                    2024
_chemical_formula_moiety         'C41 H28 Cd2 N8 O9'
_chemical_formula_sum            'C41 H28 Cd2 N8 O9'
_chemical_formula_weight         1001.51
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-23 deposited with the CCDC.	2024-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                101.538(19)
_cell_angle_beta                 93.524(19)
_cell_angle_gamma                102.071(19)
_cell_formula_units_Z            2
_cell_length_a                   10.100(15)
_cell_length_b                   13.66(2)
_cell_length_c                   17.31(3)
_cell_measurement_reflns_used    6671
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.691
_cell_measurement_theta_min      2.285
_cell_volume                     2275(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker ApexII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20454
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         1.208
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.820
_exptl_transmission_factor_min   0.788
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7837
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0643P)²+0.6722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5797
_reflns_number_total             7837
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00469h2.cif
_cod_data_source_block           1
_cod_database_code               7248906
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.826
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 0.85397(3) -0.08183(2) 0.54906(2) 0.02564(12) Uani 1 1 d . . . . .
Cd2 Cd 0.87618(4) 0.40650(3) 1.04898(2) 0.02949(13) Uani 1 1 d . . . . .
O1 O 0.3788(4) 0.4362(3) 0.5995(2) 0.0561(12) Uani 1 1 d . . . . .
O2 O 0.6650(4) -0.1866(3) 0.5885(2) 0.0408(9) Uani 1 1 d . . . . .
O3 O 0.7965(4) -0.0830(3) 0.6896(2) 0.0551(11) Uani 1 1 d . . . . .
O4 O 0.2850(5) -0.2724(3) 0.9172(3) 0.0687(14) Uani 1 1 d . . . . .
O5 O 0.2849(4) -0.4276(3) 0.8518(2) 0.0463(10) Uani 1 1 d . . . . .
O6 O 0.7998(4) -0.1787(3) 0.4213(2) 0.0412(9) Uani 1 1 d . . . . .
O7 O 0.9409(4) -0.0369(3) 0.4116(2) 0.0444(10) Uani 1 1 d . . . . .
O8 O 1.0464(5) -0.2700(3) 0.0295(3) 0.0604(12) Uani 1 1 d . . . . .
O9 O 0.9509(4) -0.4180(3) 0.0522(2) 0.0501(11) Uani 1 1 d . . . . .
N1 N 0.7397(4) 0.0429(3) 0.5443(3) 0.0363(11) Uani 1 1 d . . . . .
N2 N 0.6353(4) 0.1692(3) 0.5776(3) 0.0332(10) Uani 1 1 d . . . . .
N3 N 0.7237(5) 0.4087(5) 0.9488(3) 0.0567(15) Uani 1 1 d . . . . .
N4 N 0.6127(5) 0.3880(5) 0.8319(3) 0.0627(17) Uani 1 1 d . . . . .
N5 N -0.0128(4) 0.8028(3) 0.5591(3) 0.0361(11) Uani 1 1 d . . . . .
N6 N 0.0978(4) 0.6795(3) 0.5281(3) 0.0335(10) Uani 1 1 d . . . . .
N7 N 0.0277(4) 0.4197(4) 0.1560(3) 0.0389(11) Uani 1 1 d . . . . .
N8 N 0.1275(5) 0.4496(3) 0.2773(3) 0.0411(12) Uani 1 1 d . . . . .
C1 C 0.7114(6) 0.1092(4) 0.6030(3) 0.0426(15) Uani 1 1 d . . . . .
H1A H 0.740241 0.114401 0.656051 0.051 Uiso 1 1 calc R U . . .
C2 C 0.6792(7) 0.0592(5) 0.4779(4) 0.0571(19) Uani 1 1 d . . . . .
H2A H 0.681867 0.022607 0.426747 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6148(7) 0.1359(5) 0.4961(4) 0.061(2) Uani 1 1 d . . . . .
H3A H 0.565689 0.161596 0.460805 0.073 Uiso 1 1 calc R U . . .
C4 C 0.5881(5) 0.2507(4) 0.6240(3) 0.0297(12) Uani 1 1 d . . . . .
C5 C 0.6228(6) 0.2777(4) 0.7053(3) 0.0434(15) Uani 1 1 d . . . . .
H5B H 0.675603 0.242617 0.730485 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5765(6) 0.3585(4) 0.7479(3) 0.0410(14) Uani 1 1 d . . . . .
C7 C 0.4972(5) 0.4110(4) 0.7123(3) 0.0356(13) Uani 1 1 d . . . . .
H7B H 0.467967 0.465482 0.742190 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4621(5) 0.3813(4) 0.6317(3) 0.0276(11) Uani 1 1 d . . . . .
C9 C 0.5081(5) 0.3009(4) 0.5860(3) 0.0284(11) Uani 1 1 d . . . . .
H9A H 0.485256 0.281722 0.531362 0.034 Uiso 1 1 calc R U . . .
C10 C 0.7132(6) 0.3690(4) 0.8742(3) 0.0404(14) Uani 1 1 d . . . . .
H10A H 0.771933 0.329911 0.851912 0.049 Uiso 1 1 calc R U . . .
C11 C 0.658(2) 0.4944(16) 0.9524(12) 0.111(7) Uani 0.544(9) 1 d . U P A 1
H11A H 0.674318 0.555760 0.990052 0.133 Uiso 0.544(9) 1 calc R U P A 1
C11A C 0.6029(14) 0.4335(11) 0.9609(9) 0.068(4) Uani 0.544(9) 1 d . U P A 2
H11C H 0.578788 0.465102 1.009005 0.082 Uiso 0.544(9) 1 calc R U P A 2
C12 C 0.5647(14) 0.4608(10) 0.8852(8) 0.044(4) Uani 0.456(9) 1 d . U P A 1
H12A H 0.484721 0.482626 0.876926 0.053 Uiso 0.456(9) 1 calc R U P A 1
C12A C 0.5186(19) 0.4028(14) 0.8872(11) 0.076(5) Uani 0.456(9) 1 d . U P A 2
H12B H 0.424840 0.394583 0.878074 0.091 Uiso 0.456(9) 1 calc R U P A 2
C13 C 0.3475(5) 0.4060(4) 0.5159(3) 0.0279(11) Uani 1 1 d . . . . .
H13A H 0.300657 0.334183 0.502600 0.033 Uiso 1 1 calc R U . . .
H13B H 0.432296 0.411757 0.491923 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2659(5) 0.4625(4) 0.4809(3) 0.0298(12) Uani 1 1 d . . . . .
C15 C 0.2325(5) 0.4311(4) 0.4004(3) 0.0299(12) Uani 1 1 d . . . . .
H15A H 0.260820 0.374919 0.372556 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1572(5) 0.4826(4) 0.3606(3) 0.0326(12) Uani 1 1 d . . . . .
C17 C 0.1132(5) 0.5666(4) 0.4024(3) 0.0365(13) Uani 1 1 d . . . . .
H17A H 0.063667 0.602269 0.375618 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1440(5) 0.5962(4) 0.4838(3) 0.0300(12) Uani 1 1 d . . . . .
C19 C 0.2205(5) 0.5443(3) 0.5232(3) 0.0271(11) Uani 1 1 d . . . . .
H19A H 0.241408 0.564390 0.577941 0.033 Uiso 1 1 calc R U . . .
C20 C 0.0298(6) 0.4645(4) 0.2303(3) 0.0404(14) Uani 1 1 d . . . . .
H20A H -0.031978 0.503331 0.248300 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2046(8) 0.3985(6) 0.2266(4) 0.086(3) Uani 1 1 d . . . . .
H21A H 0.285084 0.380678 0.240981 0.103 Uiso 1 1 calc R U . . .
C22 C 0.1409(8) 0.3798(6) 0.1530(4) 0.074(2) Uani 1 1 d . . . . .
H22A H 0.169342 0.345176 0.107380 0.089 Uiso 1 1 calc R U . . .
C23 C 0.0079(5) 0.7303(4) 0.5030(3) 0.0328(12) Uani 1 1 d . . . . .
H23A H -0.034450 0.715134 0.451458 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1344(7) 0.7247(5) 0.6080(4) 0.066(2) Uani 1 1 d . . . . .
H24A H 0.194386 0.706751 0.642741 0.079 Uiso 1 1 calc R U . . .
C25 C 0.0652(7) 0.8003(5) 0.6251(4) 0.0592(19) Uani 1 1 d . . . . .
H25A H 0.070530 0.843710 0.674584 0.071 Uiso 1 1 calc R U . . .
C26 C 0.6942(5) -0.1531(4) 0.6604(3) 0.0313(12) Uani 1 1 d . . . . .
C27 C 0.3288(6) -0.3326(5) 0.8654(3) 0.0411(14) Uani 1 1 d . . . . .
C28 C 0.6032(5) -0.1991(4) 0.7158(3) 0.0331(12) Uani 1 1 d . . . . .
C29 C 0.6159(7) -0.1582(5) 0.7954(4) 0.067(2) Uani 1 1 d . . . . .
H29A H 0.685321 -0.100977 0.817044 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5281(8) -0.1999(5) 0.8442(4) 0.076(2) Uani 1 1 d . . . . .
H30A H 0.536277 -0.168862 0.897812 0.091 Uiso 1 1 calc R U . . .
C31 C 0.4284(5) -0.2871(4) 0.8142(3) 0.0358(13) Uani 1 1 d . . . . .
C32 C 0.4182(5) -0.3312(4) 0.7356(3) 0.0337(12) Uani 1 1 d . . . . .
H32A H 0.353510 -0.391677 0.714936 0.040 Uiso 1 1 calc R U . . .
C33 C 0.5021(5) -0.2873(4) 0.6865(3) 0.0359(13) Uani 1 1 d . . . . .
H33A H 0.491146 -0.317072 0.632606 0.043 Uiso 1 1 calc R U . . .
C34 C 0.8771(5) -0.1269(4) 0.3834(3) 0.0308(12) Uani 1 1 d . . . . .
C35 C 0.9805(5) -0.3227(4) 0.0722(3) 0.0374(13) Uani 1 1 d . . . . .
C36 C 0.8964(5) -0.1760(4) 0.3002(3) 0.0322(12) Uani 1 1 d . . . . .
C37 C 0.8438(5) -0.2784(4) 0.2699(3) 0.0384(13) Uani 1 1 d . . . . .
H37A H 0.790403 -0.316731 0.300154 0.046 Uiso 1 1 calc R U . . .
C38 C 0.8677(6) -0.3261(4) 0.1960(3) 0.0391(14) Uani 1 1 d . . . . .
H38A H 0.832693 -0.396153 0.177611 0.047 Uiso 1 1 calc R U . . .
C39 C 0.9434(5) -0.2705(4) 0.1492(3) 0.0355(13) Uani 1 1 d . . . . .
C40 C 0.9935(7) -0.1665(5) 0.1783(4) 0.064(2) Uani 1 1 d . . . . .
H40A H 1.043780 -0.127469 0.147226 0.077 Uiso 1 1 calc R U . . .
C41 C 0.9698(7) -0.1200(4) 0.2529(4) 0.0586(19) Uani 1 1 d . . . . .
H41A H 1.003841 -0.049837 0.271467 0.070 Uiso 1 1 calc R U . . .
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'
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'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 N5 174.80(16) . 1_645 ?
N1 Cd1 O6 100.98(16) . . ?
N5 Cd1 O6 82.47(16) 1_645 . ?
N1 Cd1 O7 91.93(19) . 2_756 ?
N5 Cd1 O7 82.93(19) 1_645 2_756 ?
O6 Cd1 O7 121.89(14) . 2_756 ?
N1 Cd1 O2 91.90(18) . . ?
N5 Cd1 O2 92.01(18) 1_645 . ?
O6 Cd1 O2 89.50(15) . . ?
O7 Cd1 O2 146.90(15) 2_756 . ?
N1 Cd1 O3 90.17(16) . . ?
N5 Cd1 O3 89.47(16) 1_645 . ?
O6 Cd1 O3 141.24(15) . . ?
O7 Cd1 O3 94.31(14) 2_756 . ?
O2 Cd1 O3 52.81(13) . . ?
N3 Cd2 N7 174.40(17) . 1_656 ?
N3 Cd2 O9 84.57(19) . 1_566 ?
N7 Cd2 O9 90.95(16) 1_656 1_566 ?
N3 Cd2 O4 88.9(2) . 2_657 ?
N7 Cd2 O4 93.2(2) 1_656 2_657 ?
O9 Cd2 O4 148.71(15) 1_566 2_657 ?
N3 Cd2 O8 92.1(2) . 2_756 ?
N7 Cd2 O8 93.29(18) 1_656 2_756 ?
O9 Cd2 O8 126.50(16) 1_566 2_756 ?
O4 Cd2 O8 84.23(18) 2_657 2_756 ?
N3 Cd2 O5 92.9(2) . 2_657 ?
N7 Cd2 O5 84.17(19) 1_656 2_657 ?
O9 Cd2 O5 95.70(14) 1_566 2_657 ?
O4 Cd2 O5 54.02(15) 2_657 2_657 ?
O8 Cd2 O5 137.79(15) 2_756 2_657 ?
N3 Cd2 O9 85.3(2) . 2_756 ?
N7 Cd2 O9 96.78(19) 1_656 2_756 ?
O9 Cd2 O9 74.41(14) 1_566 2_756 ?
O4 Cd2 O9 135.57(14) 2_657 2_756 ?
O8 Cd2 O9 52.12(15) 2_756 2_756 ?
O5 Cd2 O9 170.06(12) 2_657 2_756 ?
N3 Cd2 C27 91.5(2) . 2_657 ?
N7 Cd2 C27 88.1(2) 1_656 2_657 ?
O9 Cd2 C27 122.37(16) 1_566 2_657 ?
O4 Cd2 C27 27.09(15) 2_657 2_657 ?
O8 Cd2 C27 111.07(19) 2_756 2_657 ?
O5 Cd2 C27 26.93(15) 2_657 2_657 ?
O9 Cd2 C27 162.60(16) 2_756 2_657 ?
C8 O1 C13 114.6(4) . . ?
C26 O2 Cd1 96.5(3) . . ?
C26 O3 Cd1 87.6(3) . . ?
C27 O4 Cd2 93.6(4) . 2_657 ?
C27 O5 Cd2 90.2(3) . 2_657 ?
C34 O6 Cd1 102.2(3) . . ?
C34 O7 Cd1 149.7(3) . 2_756 ?
C35 O8 Cd2 96.4(3) . 2_756 ?
C35 O9 Cd2 164.5(4) . 1_544 ?
C35 O9 Cd2 88.7(3) . 2_756 ?
Cd2 O9 Cd2 105.59(14) 1_544 2_756 ?
C1 N1 C2 105.9(4) . . ?
C1 N1 Cd1 128.7(4) . . ?
C2 N1 Cd1 125.3(3) . . ?
C1 N2 C3 105.2(4) . . ?
C1 N2 C4 127.8(5) . . ?
C3 N2 C4 127.0(4) . . ?
C10 N3 C11A 104.7(8) . . ?
C10 N3 C11 103.5(9) . . ?
C10 N3 Cd2 130.9(4) . . ?
C11A N3 Cd2 122.8(7) . . ?
C11 N3 Cd2 120.6(9) . . ?
C10 N4 C12 104.0(7) . . ?
C10 N4 C12A 102.7(9) . . ?
C10 N4 C6 128.6(5) . . ?
C12 N4 C6 126.3(7) . . ?
C12A N4 C6 123.8(9) . . ?
C23 N5 C25 106.2(4) . . ?
C23 N5 Cd1 127.6(4) . 1_465 ?
C25 N5 Cd1 126.1(3) . 1_465 ?
C23 N6 C24 105.3(4) . . ?
C23 N6 C18 128.2(4) . . ?
C24 N6 C18 126.5(4) . . ?
C20 N7 C22 105.1(5) . . ?
C20 N7 Cd2 130.4(4) . 1_454 ?
C22 N7 Cd2 124.5(4) . 1_454 ?
C20 N8 C21 104.8(5) . . ?
C20 N8 C16 129.3(4) . . ?
C21 N8 C16 125.7(5) . . ?
N1 C1 N2 112.0(5) . . ?
C3 C2 N1 110.2(5) . . ?
C2 C3 N2 106.7(5) . . ?
C9 C4 C5 121.7(5) . . ?
C9 C4 N2 118.4(5) . . ?
C5 C4 N2 119.9(4) . . ?
C6 C5 C4 117.8(5) . . ?
C7 C6 C5 122.3(5) . . ?
C7 C6 N4 119.2(5) . . ?
C5 C6 N4 118.5(5) . . ?
C6 C7 C8 118.6(5) . . ?
C7 C8 O1 115.7(4) . . ?
C7 C8 C9 121.1(4) . . ?
O1 C8 C9 123.1(4) . . ?
C4 C9 C8 118.4(5) . . ?
N3 C10 N4 114.7(5) . . ?
C12 C11 N3 101.9(14) . . ?
N3 C11A C12A 108.3(13) . . ?
C11 C12 N4 107.6(13) . . ?
N4 C12A C11A 102.6(14) . . ?
O1 C13 C14 116.0(4) . . ?
C15 C14 C19 120.2(4) . . ?
C15 C14 C13 115.8(4) . . ?
C19 C14 C13 124.0(5) . . ?
C14 C15 C16 120.3(4) . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 N8 118.7(4) . . ?
C17 C16 N8 121.2(4) . . ?
C18 C17 C16 119.4(5) . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 N6 120.7(4) . . ?
C19 C18 N6 119.2(5) . . ?
C18 C19 C14 120.0(5) . . ?
N7 C20 N8 113.7(5) . . ?
C22 C21 N8 107.1(6) . . ?
C21 C22 N7 108.9(6) . . ?
N5 C23 N6 112.5(5) . . ?
C25 C24 N6 106.3(5) . . ?
N5 C25 C24 109.6(5) . . ?
O2 C26 O3 123.0(5) . . ?
O2 C26 C28 118.4(5) . . ?
O3 C26 C28 118.6(5) . . ?
O5 C27 O4 122.2(5) . . ?
O5 C27 C31 119.6(5) . . ?
O4 C27 C31 118.1(5) . . ?
O5 C27 Cd2 62.8(3) . 2_657 ?
O4 C27 Cd2 59.3(3) . 2_657 ?
C31 C27 Cd2 173.2(4) . 2_657 ?
C29 C28 C33 117.4(5) . . ?
C29 C28 C26 122.7(5) . . ?
C33 C28 C26 119.9(5) . . ?
C28 C29 C30 121.5(6) . . ?
C31 C30 C29 120.3(6) . . ?
C32 C31 C30 118.9(6) . . ?
C32 C31 C27 119.6(5) . . ?
C30 C31 C27 121.5(5) . . ?
C31 C32 C33 120.7(5) . . ?
C32 C33 C28 121.2(5) . . ?
O7 C34 O6 123.1(5) . . ?
O7 C34 C36 118.4(5) . . ?
O6 C34 C36 118.5(5) . . ?
O9 C35 O8 120.6(5) . . ?
O9 C35 C39 119.8(5) . . ?
O8 C35 C39 119.5(5) . . ?
C37 C36 C41 118.0(5) . . ?
C37 C36 C34 120.9(5) . . ?
C41 C36 C34 121.1(5) . . ?
C36 C37 C38 121.8(5) . . ?
C37 C38 C39 120.2(5) . . ?
C38 C39 C40 118.4(5) . . ?
C38 C39 C35 120.8(5) . . ?
C40 C39 C35 120.6(5) . . ?
C41 C40 C39 120.6(6) . . ?
C36 C41 C40 120.9(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 N1 2.261(5) . ?
Cd1 N5 2.300(5) 1_645 ?
Cd1 O6 2.307(5) . ?
Cd1 O7 2.317(4) 2_756 ?
Cd1 O2 2.360(4) . ?
Cd1 O3 2.537(5) . ?
Cd2 N3 2.256(5) . ?
Cd2 N7 2.282(5) 1_656 ?
Cd2 O9 2.347(5) 1_566 ?
Cd2 O4 2.376(5) 2_657 ?
Cd2 O8 2.380(5) 2_756 ?
Cd2 O5 2.453(4) 2_657 ?
Cd2 O9 2.552(5) 2_756 ?
Cd2 C27 2.757(6) 2_657 ?
O1 C8 1.398(6) . ?
O1 C13 1.420(6) . ?
O2 C26 1.232(6) . ?
O3 C26 1.252(6) . ?
O4 C27 1.258(7) . ?
O5 C27 1.249(7) . ?
O6 C34 1.248(6) . ?
O7 C34 1.248(6) . ?
O8 C35 1.256(7) . ?
O9 C35 1.244(6) . ?
N1 C1 1.308(6) . ?
N1 C2 1.348(7) . ?
N2 C1 1.350(6) . ?
N2 C3 1.380(7) . ?
N2 C4 1.423(6) . ?
N3 C10 1.286(7) . ?
N3 C11A 1.350(14) . ?
N3 C11 1.45(2) . ?
N4 C10 1.315(7) . ?
N4 C12 1.401(13) . ?
N4 C12A 1.406(18) . ?
N4 C6 1.432(7) . ?
N5 C23 1.302(6) . ?
N5 C25 1.359(7) . ?
N6 C23 1.353(6) . ?
N6 C24 1.389(7) . ?
N6 C18 1.420(6) . ?
N7 C20 1.306(7) . ?
N7 C22 1.366(8) . ?
N8 C20 1.314(6) . ?
N8 C21 1.388(8) . ?
N8 C16 1.416(7) . ?
C2 C3 1.341(8) . ?
C4 C9 1.379(7) . ?
C4 C5 1.385(7) . ?
C5 C6 1.384(7) . ?
C6 C7 1.375(7) . ?
C7 C8 1.376(7) . ?
C8 C9 1.400(6) . ?
C11 C12 1.39(2) . ?
C11A C12A 1.42(2) . ?
C13 C14 1.426(6) . ?
C14 C15 1.371(7) . ?
C14 C19 1.388(6) . ?
C15 C16 1.379(7) . ?
C16 C17 1.400(7) . ?
C17 C18 1.384(7) . ?
C18 C19 1.386(7) . ?
C21 C22 1.342(9) . ?
C24 C25 1.360(8) . ?
C26 C28 1.505(8) . ?
C27 C31 1.502(8) . ?
C28 C29 1.366(8) . ?
C28 C33 1.388(7) . ?
C29 C30 1.379(9) . ?
C30 C31 1.374(8) . ?
C31 C32 1.362(7) . ?
C32 C33 1.371(7) . ?
C34 C36 1.504(7) . ?
C35 C39 1.489(7) . ?
C36 C37 1.371(7) . ?
C36 C41 1.376(8) . ?
C37 C38 1.374(7) . ?
C38 C39 1.378(7) . ?
C39 C40 1.383(8) . ?
C40 C41 1.380(8) . ?
