#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:41:48 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/98/7249877.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_7249877
loop_
_publ_author_name
'Mai, Ying-Ying'
'Liu, Li'
'Dai, Jing-Cao'
_publ_section_title
;
 Photochromic pyridylfulgenates and their cadmium complexes
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1548
_journal_page_last               1559
_journal_paper_doi               10.1039/D4CE01219D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C50 H44 Cd N2 O10'
_chemical_formula_weight         945.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.952(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4412(5)
_cell_length_b                   14.5878(4)
_cell_length_c                   17.9857(5)
_cell_measurement_reflns_used    6554
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1960
_cell_measurement_theta_min      3.9640
_cell_volume                     4353.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19799
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.410
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51823
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8523
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0446
_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)+(0.0378P)²+0.7636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6474
_reflns_number_total             8523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01219d2.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 7249873--7249878.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249877
_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   0.630
_shelx_estimated_absorpt_t_max   0.895
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cd Cd -0.36259(2) 0.65488(2) -0.32759(2) 0.02189(8) Uani 1 1 d . . . . .
N1 N -0.39683(15) 0.50361(17) -0.34874(15) 0.0280(6) Uani 1 1 d . . . . .
N2 N -0.29430(14) 0.64183(17) -0.19401(14) 0.0239(6) Uani 1 1 d . . . . .
O01 O -0.43908(13) 0.68154(16) -0.45824(13) 0.0392(6) Uani 1 1 d D . . . .
O02 O -0.41131(17) 0.86927(18) -0.44752(17) 0.0609(8) Uani 1 1 d D . . . .
O1 O -0.46734(12) 0.70155(15) -0.29002(12) 0.0292(5) Uani 1 1 d . . . . .
O2 O -0.56078(12) 0.65449(14) -0.39914(13) 0.0307(5) Uani 1 1 d . . . . .
O3 O -0.56310(14) 0.52340(15) -0.14292(13) 0.0374(6) Uani 1 1 d . . . . .
O4 O -0.62420(13) 0.52372(14) -0.27222(13) 0.0319(5) Uani 1 1 d . . . . .
O5 O -0.23503(13) 0.62865(14) -0.35067(13) 0.0296(5) Uani 1 1 d . . . . .
O6 O -0.28406(12) 0.76812(15) -0.36007(13) 0.0326(5) Uani 1 1 d . . . . .
O7 O -0.08814(16) 0.81625(16) -0.26173(14) 0.0461(7) Uani 1 1 d . . . . .
O8 O -0.08859(16) 0.95899(16) -0.30487(13) 0.0486(7) Uani 1 1 d . . . . .
C1 C -0.57324(17) 0.7143(2) -0.14731(19) 0.0260(7) Uani 1 1 d . . . . .
H1A H -0.5609 0.6821 -0.1005 0.031 Uiso 1 1 calc R U . . .
C2 C -0.58617(16) 0.6657(2) -0.21295(18) 0.0219(7) Uani 1 1 d . . . . .
C3 C -0.60255(16) 0.70622(19) -0.29225(18) 0.0201(7) Uani 1 1 d . . . . .
C4 C -0.66611(16) 0.76066(19) -0.32594(18) 0.0210(7) Uani 1 1 d . . . . .
C5 C -0.53978(17) 0.68554(19) -0.33167(19) 0.0220(7) Uani 1 1 d . . . . .
C6 C -0.58838(17) 0.5640(2) -0.20398(19) 0.0235(7) Uani 1 1 d . . . . .
C7 C -0.6456(2) 0.4270(2) -0.2714(2) 0.0370(9) Uani 1 1 d . . . . .
H7A H -0.6110 0.3978 -0.2246 0.044 Uiso 1 1 calc R U . . .
H7B H -0.6383 0.3961 -0.3165 0.044 Uiso 1 1 calc R U . . .
C8 C -0.7318(2) 0.4197(2) -0.2731(2) 0.0424(9) Uani 1 1 d . . . . .
H8A H -0.7462 0.3563 -0.2725 0.064 Uiso 1 1 calc R U . . .
H8B H -0.7385 0.4499 -0.2281 0.064 Uiso 1 1 calc R U . . .
H8C H -0.7658 0.4482 -0.3197 0.064 Uiso 1 1 calc R U . . .
C9 C -0.44450(18) 0.4635(2) -0.31201(18) 0.0279(7) Uani 1 1 d . . . . .
H9A H -0.4691 0.5004 -0.2838 0.033 Uiso 1 1 calc R U . . .
C10 C -0.45861(18) 0.3708(2) -0.31425(19) 0.0281(8) Uani 1 1 d . . . . .
H10A H -0.4917 0.3459 -0.2876 0.034 Uiso 1 1 calc R U . . .
C11 C -0.42303(18) 0.3143(2) -0.35658(17) 0.0232(7) Uani 1 1 d . . . . .
C12 C -0.3786(2) 0.3564(2) -0.39877(19) 0.0314(8) Uani 1 1 d . . . . .
H12A H -0.3573 0.3221 -0.4313 0.038 Uiso 1 1 calc R U . . .
C13 C -0.36634(19) 0.4498(2) -0.39218(19) 0.0322(8) Uani 1 1 d . . . . .
H13A H -0.3349 0.4766 -0.4197 0.039 Uiso 1 1 calc R U . . .
C14 C -0.67111(17) 0.8153(2) -0.39734(18) 0.0226(7) Uani 1 1 d . . . . .
C15 C -0.60806(19) 0.8718(2) -0.4012(2) 0.0316(8) Uani 1 1 d . . . . .
H15A H -0.5614 0.8747 -0.3587 0.038 Uiso 1 1 calc R U . . .
C16 C -0.6137(2) 0.9235(2) -0.4667(2) 0.0404(9) Uani 1 1 d . . . . .
H16A H -0.5711 0.9613 -0.4680 0.048 Uiso 1 1 calc R U . . .
C17 C -0.6818(2) 0.9195(2) -0.5303(2) 0.0373(9) Uani 1 1 d . . . . .
H17A H -0.6856 0.9542 -0.5746 0.045 Uiso 1 1 calc R U . . .
C18 C -0.7441(2) 0.8640(2) -0.5276(2) 0.0370(9) Uani 1 1 d . . . . .
H18A H -0.7898 0.8598 -0.5711 0.044 Uiso 1 1 calc R U . . .
C19 C -0.74002(19) 0.8143(2) -0.46141(19) 0.0296(8) Uani 1 1 d . . . . .
H19A H -0.7841 0.7795 -0.4597 0.035 Uiso 1 1 calc R U . . .
C20 C -0.73291(17) 0.7731(2) -0.29225(18) 0.0238(7) Uani 1 1 d . . . . .
C21 C -0.75889(19) 0.8603(2) -0.2800(2) 0.0329(8) Uani 1 1 d . . . . .
H21A H -0.7362 0.9114 -0.2960 0.039 Uiso 1 1 calc R U . . .
C22 C -0.8179(2) 0.8722(3) -0.2443(2) 0.0466(10) Uani 1 1 d . . . . .
H22A H -0.8333 0.9309 -0.2346 0.056 Uiso 1 1 calc R U . . .
C23 C -0.8539(2) 0.7968(3) -0.2231(2) 0.0533(11) Uani 1 1 d . . . . .
H23A H -0.8939 0.8045 -0.1994 0.064 Uiso 1 1 calc R U . . .
C24 C -0.8306(2) 0.7101(3) -0.2371(2) 0.0461(10) Uani 1 1 d . . . . .
H24A H -0.8554 0.6592 -0.2233 0.055 Uiso 1 1 calc R U . . .
C25 C -0.77079(18) 0.6983(2) -0.27125(19) 0.0323(8) Uani 1 1 d . . . . .
H25A H -0.7555 0.6393 -0.2804 0.039 Uiso 1 1 calc R U . . .
C31 C -0.17101(17) 0.9074(2) -0.45239(18) 0.0240(7) Uani 1 1 d . . . . .
H31A H -0.1538 0.9671 -0.4383 0.029 Uiso 1 1 calc R U . . .
C32 C -0.15428(17) 0.8451(2) -0.39548(17) 0.0203(7) Uani 1 1 d . . . . .
C33 C -0.17437(16) 0.7456(2) -0.40823(17) 0.0204(7) Uani 1 1 d . . . . .
C34 C -0.14240(18) 0.6939(2) -0.45325(18) 0.0238(7) Uani 1 1 d . . . . .
C35 C -0.23431(17) 0.7104(2) -0.37026(17) 0.0236(7) Uani 1 1 d . . . . .
C36 C -0.10818(18) 0.8706(2) -0.31372(19) 0.0258(7) Uani 1 1 d . . . . .
C37 C -0.0340(3) 0.9884(3) -0.2296(2) 0.0583(12) Uani 1 1 d . . . . .
H37A H -0.0018 0.9370 -0.2030 0.070 Uiso 1 1 calc R U . . .
H37B H -0.0645 1.0119 -0.1969 0.070 Uiso 1 1 calc R U . . .
C38 C 0.0188(2) 1.0612(3) -0.2445(2) 0.0583(12) Uani 1 1 d . . . . .
H38A H 0.0554 1.0817 -0.1957 0.087 Uiso 1 1 calc R U . . .
H38B H 0.0489 1.0372 -0.2768 0.087 Uiso 1 1 calc R U . . .
H38C H -0.0136 1.1117 -0.2706 0.087 Uiso 1 1 calc R U . . .
C39 C -0.32683(19) 0.6664(2) -0.13808(19) 0.0314(8) Uani 1 1 d . . . . .
H39A H -0.3773 0.6940 -0.1531 0.038 Uiso 1 1 calc R U . . .
C40 C -0.28896(18) 0.6524(2) -0.06006(19) 0.0306(8) Uani 1 1 d . . . . .
H40A H -0.3132 0.6717 -0.0234 0.037 Uiso 1 1 calc R U . . .
C41 C -0.21414(17) 0.6093(2) -0.03559(18) 0.0224(7) Uani 1 1 d . . . . .
C42 C -0.18227(19) 0.5821(2) -0.09321(19) 0.0315(8) Uani 1 1 d . . . . .
H42A H -0.1334 0.5508 -0.0800 0.038 Uiso 1 1 calc R U . . .
C43 C -0.22239(18) 0.6009(2) -0.16987(19) 0.0314(8) Uani 1 1 d . . . . .
H43A H -0.1982 0.5843 -0.2073 0.038 Uiso 1 1 calc R U . . .
C44 C -0.1736(2) 0.6009(2) -0.48270(19) 0.0345(8) Uani 1 1 d . . . . .
C45 C -0.2556(2) 0.5856(3) -0.5137(2) 0.0462(10) Uani 1 1 d . . . . .
H45A H -0.2914 0.6333 -0.5150 0.055 Uiso 1 1 calc R U . . .
C46 C -0.2851(4) 0.5009(4) -0.5427(2) 0.0767(17) Uani 1 1 d . . . . .
H46A H -0.3404 0.4918 -0.5637 0.092 Uiso 1 1 calc R U . . .
C47 C -0.2352(5) 0.4331(4) -0.5407(3) 0.100(2) Uani 1 1 d . . . . .
H47A H -0.2562 0.3763 -0.5600 0.120 Uiso 1 1 calc R U . . .
C48 C -0.1519(4) 0.4431(3) -0.5107(3) 0.0875(19) Uani 1 1 d . . . . .
H48A H -0.1178 0.3938 -0.5097 0.105 Uiso 1 1 calc R U . . .
C49 C -0.1205(3) 0.5305(3) -0.4817(2) 0.0592(12) Uani 1 1 d . . . . .
H49A H -0.0651 0.5400 -0.4624 0.071 Uiso 1 1 calc R U . . .
C50 C -0.07614(17) 0.7289(2) -0.48134(18) 0.0231(7) Uani 1 1 d . . . . .
C51 C -0.00833(18) 0.7697(2) -0.4298(2) 0.0320(8) Uani 1 1 d . . . . .
H51A H -0.0028 0.7716 -0.3767 0.038 Uiso 1 1 calc R U . . .
C52 C 0.05034(19) 0.8072(3) -0.4564(2) 0.0455(10) Uani 1 1 d . . . . .
H52A H 0.0952 0.8346 -0.4214 0.055 Uiso 1 1 calc R U . . .
C53 C 0.0432(2) 0.8045(3) -0.5352(2) 0.0483(10) Uani 1 1 d . . . . .
H53A H 0.0823 0.8317 -0.5533 0.058 Uiso 1 1 calc R U . . .
C54 C -0.0220(2) 0.7616(3) -0.5865(2) 0.0401(9) Uani 1 1 d . . . . .
H54A H -0.0266 0.7585 -0.6394 0.048 Uiso 1 1 calc R U . . .
C55 C -0.08014(18) 0.7232(2) -0.55968(18) 0.0289(8) Uani 1 1 d . . . . .
H55A H -0.1232 0.6928 -0.5946 0.035 Uiso 1 1 calc R U . . .
H01A H -0.4409 0.7341 -0.4783 0.043 Uiso 1 1 d DR U . . .
H01B H -0.4858 0.6680 -0.4560 0.043 Uiso 1 1 d DR U . . .
H02A H -0.3671 0.8460 -0.4194 0.043 Uiso 1 1 d DR U . . .
H02B H -0.4297 0.9101 -0.4239 0.043 Uiso 1 1 d DR 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
O1 Cd N1 98.51(9) . . ?
O1 Cd O6 117.17(8) . . ?
N1 Cd O6 141.73(9) . . ?
O1 Cd N2 85.37(8) . . ?
N1 Cd N2 96.70(9) . . ?
O6 Cd N2 99.36(8) . . ?
O1 Cd O01 89.25(8) . . ?
N1 Cd O01 87.41(9) . . ?
O6 Cd O01 80.12(8) . . ?
N2 Cd O01 173.66(9) . . ?
O1 Cd O5 168.42(7) . . ?
N1 Cd O5 91.47(8) . . ?
O6 Cd O5 54.98(7) . . ?
N2 Cd O5 87.66(8) . . ?
O01 Cd O5 97.09(8) . . ?
O1 Cd C35 144.84(9) . . ?
N1 Cd C35 116.01(9) . . ?
O6 Cd C35 27.79(8) . . ?
N2 Cd C35 96.44(9) . . ?
O01 Cd C35 86.04(8) . . ?
O5 Cd C35 27.42(8) . . ?
C13 N1 C9 116.9(3) . . ?
C13 N1 Cd 122.5(2) . . ?
C9 N1 Cd 120.5(2) . . ?
C43 N2 C39 116.5(3) . . ?
C43 N2 Cd 120.1(2) . . ?
C39 N2 Cd 123.2(2) . . ?
C5 O1 Cd 121.3(2) . . ?
C6 O4 C7 117.8(3) . . ?
C35 O5 Cd 89.26(18) . . ?
C35 O6 Cd 92.71(18) . . ?
C36 O8 C37 117.8(3) . . ?
C2 C1 C11 125.0(3) . 2_454 ?
C1 C2 C3 124.5(3) . . ?
C1 C2 C6 115.7(3) . . ?
C3 C2 C6 119.6(3) . . ?
C4 C3 C2 123.6(3) . . ?
C4 C3 C5 121.5(3) . . ?
C2 C3 C5 114.8(2) . . ?
C3 C4 C20 122.1(3) . . ?
C3 C4 C14 121.6(3) . . ?
C20 C4 C14 116.3(2) . . ?
O2 C5 O1 125.6(3) . . ?
O2 C5 C3 119.7(3) . . ?
O1 C5 C3 114.7(3) . . ?
O3 C6 O4 124.1(3) . . ?
O3 C6 C2 124.9(3) . . ?
O4 C6 C2 111.0(3) . . ?
O4 C7 C8 109.1(3) . . ?
N1 C9 C10 123.1(3) . . ?
C9 C10 C11 119.6(3) . . ?
C12 C11 C10 117.2(3) . . ?
C12 C11 C1 120.7(3) . 2_444 ?
C10 C11 C1 122.0(3) . 2_444 ?
C13 C12 C11 119.4(3) . . ?
N1 C13 C12 123.7(3) . . ?
C19 C14 C15 117.5(3) . . ?
C19 C14 C4 121.1(3) . . ?
C15 C14 C4 121.4(3) . . ?
C16 C15 C14 121.2(3) . . ?
C17 C16 C15 120.3(3) . . ?
C18 C17 C16 119.3(3) . . ?
C17 C18 C19 120.8(3) . . ?
C18 C19 C14 120.9(3) . . ?
C25 C20 C21 118.1(3) . . ?
C25 C20 C4 121.0(3) . . ?
C21 C20 C4 120.9(3) . . ?
C22 C21 C20 120.9(3) . . ?
C23 C22 C21 119.8(4) . . ?
C24 C23 C22 120.0(4) . . ?
C25 C24 C23 120.2(4) . . ?
C24 C25 C20 120.9(4) . . ?
C32 C31 C41 126.1(3) . 4_575 ?
C31 C32 C36 120.8(3) . . ?
C31 C32 C33 124.0(3) . . ?
C36 C32 C33 115.1(3) . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 C35 123.8(3) . . ?
C32 C33 C35 115.1(3) . . ?
C33 C34 C50 121.4(3) . . ?
C33 C34 C44 123.2(3) . . ?
C50 C34 C44 115.3(3) . . ?
O5 C35 O6 122.0(3) . . ?
O5 C35 C33 121.6(3) . . ?
O6 C35 C33 116.4(3) . . ?
O5 C35 Cd 63.32(16) . . ?
O6 C35 Cd 59.50(15) . . ?
C33 C35 Cd 169.4(2) . . ?
O7 C36 O8 123.2(3) . . ?
O7 C36 C32 123.1(3) . . ?
O8 C36 C32 113.6(3) . . ?
O8 C37 C38 107.9(3) . . ?
N2 C39 C40 123.0(3) . . ?
C39 C40 C41 120.0(3) . . ?
C42 C41 C40 116.7(3) . . ?
C42 C41 C31 121.2(3) . 4_576 ?
C40 C41 C31 122.1(3) . 4_576 ?
C43 C42 C41 120.1(3) . . ?
N2 C43 C42 123.7(3) . . ?
C49 C44 C45 119.4(4) . . ?
C49 C44 C34 120.1(3) . . ?
C45 C44 C34 120.5(3) . . ?
C46 C45 C44 121.1(5) . . ?
C47 C46 C45 119.9(6) . . ?
C46 C47 C48 122.5(5) . . ?
C47 C48 C49 118.3(5) . . ?
C44 C49 C48 118.8(5) . . ?
C51 C50 C55 117.8(3) . . ?
C51 C50 C34 120.7(3) . . ?
C55 C50 C34 121.5(3) . . ?
C52 C51 C50 120.7(3) . . ?
C51 C52 C53 120.3(3) . . ?
C54 C53 C52 119.7(3) . . ?
C55 C54 C53 119.9(3) . . ?
C54 C55 C50 121.4(3) . . ?
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
Cd O1 2.240(2) . ?
Cd N1 2.287(3) . ?
Cd O6 2.332(2) . ?
Cd N2 2.337(2) . ?
Cd O01 2.349(2) . ?
Cd O5 2.416(2) . ?
Cd C35 2.704(3) . ?
N1 C13 1.329(4) . ?
N1 C9 1.345(4) . ?
N2 C43 1.335(4) . ?
N2 C39 1.347(4) . ?
O1 C5 1.276(3) . ?
O2 C5 1.240(4) . ?
O3 C6 1.205(3) . ?
O4 C6 1.330(4) . ?
O4 C7 1.461(4) . ?
O5 C35 1.245(4) . ?
O6 C35 1.262(4) . ?
O7 C36 1.193(4) . ?
O8 C36 1.331(4) . ?
O8 C37 1.459(4) . ?
C1 C2 1.335(4) . ?
C1 C11 1.463(4) 2_454 ?
C2 C3 1.488(4) . ?
C2 C6 1.495(4) . ?
C3 C4 1.346(4) . ?
C3 C5 1.507(4) . ?
C4 C20 1.481(4) . ?
C4 C14 1.491(4) . ?
C7 C8 1.497(5) . ?
C9 C10 1.374(4) . ?
C10 C11 1.391(4) . ?
C11 C12 1.384(4) . ?
C11 C1 1.463(4) 2_444 ?
C12 C13 1.378(4) . ?
C14 C19 1.385(4) . ?
C14 C15 1.393(4) . ?
C15 C16 1.378(4) . ?
C16 C17 1.372(5) . ?
C17 C18 1.368(5) . ?
C18 C19 1.378(5) . ?
C20 C25 1.387(4) . ?
C20 C21 1.391(4) . ?
C21 C22 1.382(5) . ?
C22 C23 1.376(6) . ?
C23 C24 1.375(6) . ?
C24 C25 1.376(5) . ?
C31 C32 1.333(4) . ?
C31 C41 1.473(4) 4_575 ?
C32 C36 1.489(4) . ?
C32 C33 1.494(4) . ?
C33 C34 1.347(4) . ?
C33 C35 1.504(4) . ?
C34 C50 1.487(4) . ?
C34 C44 1.496(4) . ?
C37 C38 1.483(5) . ?
C39 C40 1.370(4) . ?
C40 C41 1.392(4) . ?
C41 C42 1.377(4) . ?
C41 C31 1.473(4) 4_576 ?
C42 C43 1.368(4) . ?
C44 C49 1.380(5) . ?
C44 C45 1.384(5) . ?
C45 C46 1.378(5) . ?
C46 C47 1.310(8) . ?
C47 C48 1.392(8) . ?
C48 C49 1.422(6) . ?
C50 C51 1.392(4) . ?
C50 C55 1.392(4) . ?
C51 C52 1.370(5) . ?
C52 C53 1.383(5) . ?
C53 C54 1.376(5) . ?
C54 C55 1.369(4) . ?
