#------------------------------------------------------------------------------
#$Date: 2023-04-04 13:15:10 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282333 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246242.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_7246242
loop_
_publ_author_name
'Zhang, Zhi-Hao'
'Ge, Jia-Lu'
'Li, Yan'
'Li, Qing'
'Ma, Pin-Pin'
'Tang, Xiao-Yan'
'Zhang, Wen-Hua'
'Young, David J.'
_publ_section_title
;
 Two-dimensional Cd3-based metal--organic frameworks with halogen bonding
 sites for the uptake of I2
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1775
_journal_page_last               1781
_journal_paper_doi               10.1039/D2CE01582J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C66 H38 Cd3 N4 O14'
_chemical_formula_sum            'C66 H38 Cd3 N4 O14'
_chemical_formula_weight         1448.20
_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-2016/6
_audit_update_record
;
2022-11-03 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                77.483(13)
_cell_angle_beta                 75.916(13)
_cell_angle_gamma                76.218(14)
_cell_formula_units_Z            1
_cell_length_a                   13.356(12)
_cell_length_b                   13.382(12)
_cell_length_c                   14.538(13)
_cell_measurement_reflns_used    5052
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.36
_cell_volume                     2413(4)
_computing_cell_refinement       'Bruker PHOTON II'
_computing_data_collection       'Bruker PHOTON II'
_computing_data_reduction        'Bruker PHOTON II'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2394
_diffrn_reflns_av_unetI/netI     0.5066
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8466
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.900
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of Göttingen: Göttingen, Germany, 2008.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         8466
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.2780
_refine_ls_R_factor_gt           0.1078
_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)+(0.0102P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1968
_reflns_number_total             8466
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01582j2.cif
_cod_data_source_block           3PYCN
_cod_depositor_comments
'Adding full bibliography for 7246242--7246243.cif.'
_cod_database_code               7246242
_publcif_datablock.id            {4a14550c-74e8-4814-b975-ce00017ecd7e}
_shelx_shelxl_version_number     2016/6
_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   0.902
_shelx_estimated_absorpt_t_max   0.933
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 0.000000 0.500000 0.000000 0.0641(7) Uani 1 2 d S . P . .
Cd2 Cd 0.23549(9) 0.63692(9) -0.01086(9) 0.0778(6) Uani 1 1 d . . . . .
O1 O 0.1418(7) 0.3918(7) 0.0551(7) 0.0820(18) Uani 1 1 d . . . . .
O2 O 0.2738(7) 0.4687(7) 0.0461(7) 0.0820(18) Uani 1 1 d . . . . .
O3 O 0.2534(8) -0.2189(8) 0.8641(7) 0.107(5) Uani 1 1 d . . . . .
O4 O 0.3287(9) -0.3807(9) 0.8330(8) 0.105(5) Uani 1 1 d . . . . .
O5 O 1.1123(7) -0.2864(8) 0.1148(6) 0.0829(17) Uani 1 1 d . . . . .
O6 O 1.0459(6) -0.3518(8) 0.0174(7) 0.0829(17) Uani 1 1 d . . . . .
C1 C 0.2274(13) 0.3963(12) 0.0713(12) 0.0820(18) Uani 1 1 d . . . . .
C2 C 0.2894(12) 0.2977(11) 0.1181(11) 0.0820(18) Uani 1 1 d . . . . .
C3 C 0.2429(11) 0.2135(10) 0.1594(10) 0.0820(18) Uani 1 1 d . . . . .
H3A H 0.172917 0.218032 0.154817 0.098 Uiso 1 1 calc R U . . .
C4 C 0.2949(10) 0.1204(10) 0.2086(10) 0.0820(18) Uani 1 1 d . . . . .
H4A H 0.263151 0.062154 0.234971 0.098 Uiso 1 1 calc R U . . .
C5 C 0.4031(12) 0.1217(11) 0.2154(11) 0.0820(18) Uani 1 1 d . . . . .
C6 C 0.4500(12) 0.2025(12) 0.1759(12) 0.0820(18) Uani 1 1 d . . . . .
H6A H 0.519153 0.201124 0.180865 0.098 Uiso 1 1 calc R U . . .
C7 C 0.3912(11) 0.2903(11) 0.1263(10) 0.078(6) Uani 1 1 d . . . . .
H7A H 0.423830 0.347370 0.096832 0.094 Uiso 1 1 calc R U . . .
C8 C 0.3068(11) -0.2808(15) 0.8062(13) 0.065(5) Uani 1 1 d . . . . .
C9 C 0.3463(11) -0.2327(15) 0.7023(11) 0.079(6) Uani 1 1 d . . . . .
C10 C 0.3217(11) -0.1287(13) 0.6734(12) 0.079(6) Uani 1 1 d . . . . .
H10A H 0.276729 -0.085121 0.715479 0.095 Uiso 1 1 calc R U . . .
C11 C 0.3648(11) -0.0874(12) 0.5788(11) 0.085(6) Uani 1 1 d . . . . .
H11A H 0.348025 -0.014910 0.558138 0.102 Uiso 1 1 calc R U . . .
C12 C 0.4328(11) -0.1505(11) 0.5132(10) 0.084(3) Uani 1 1 d . . . . .
C13 C 0.4628(10) -0.2571(11) 0.5485(10) 0.084(3) Uani 1 1 d . . . . .
H13A H 0.511076 -0.301399 0.508947 0.101 Uiso 1 1 calc R U . . .
C14 C 0.4198(12) -0.2966(12) 0.6439(12) 0.106(7) Uani 1 1 d . . . . .
H14A H 0.441074 -0.367532 0.668528 0.127 Uiso 1 1 calc R U . . .
C15 C 1.0356(11) -0.3014(13) 0.0864(11) 0.0829(17) Uani 1 1 d . . . . .
C16 C 0.9277(10) -0.2496(12) 0.1349(11) 0.0829(17) Uani 1 1 d . . . . .
C17 C 0.9109(10) -0.2331(11) 0.2299(10) 0.0829(17) Uani 1 1 d . . . . .
H17A H 0.967660 -0.254062 0.261879 0.099 Uiso 1 1 calc R U . . .
C18 C 0.8135(10) -0.1870(11) 0.2789(10) 0.0829(17) Uani 1 1 d . . . . .
H18A H 0.802118 -0.175852 0.342565 0.099 Uiso 1 1 calc R U . . .
C19 C 0.7309(10) -0.1575(12) 0.2235(11) 0.0829(17) Uani 1 1 d . . . . .
C20 C 0.7494(10) -0.1693(11) 0.1311(10) 0.0829(17) Uani 1 1 d . . . . .
H20A H 0.694203 -0.145258 0.097270 0.099 Uiso 1 1 calc R U . . .
C21 C 0.8489(10) -0.2166(11) 0.0830(10) 0.0829(17) Uani 1 1 d . . . . .
H21A H 0.860700 -0.225130 0.018445 0.099 Uiso 1 1 calc R U . . .
C22 C 0.4580(11) 0.0197(11) 0.2724(11) 0.084(3) Uani 1 1 d . . . . .
C23 C 0.4208(11) -0.0233(11) 0.3634(11) 0.084(3) Uani 1 1 d . . . . .
H23A H 0.352091 0.005412 0.392807 0.101 Uiso 1 1 calc R U . . .
C24 C 0.4766(11) -0.1065(11) 0.4163(10) 0.084(3) Uani 1 1 d . . . . .
C25 C 0.5775(12) -0.1483(11) 0.3696(11) 0.097(7) Uani 1 1 d . . . . .
H25A H 0.618378 -0.205342 0.402693 0.116 Uiso 1 1 calc R U . . .
C26 C 0.6186(10) -0.1080(12) 0.2761(10) 0.071(5) Uani 1 1 d . . . . .
C27 C 0.5622(11) -0.0225(10) 0.2244(11) 0.085(6) Uani 1 1 d . . . . .
H27A H 0.590777 0.006163 0.161196 0.102 Uiso 1 1 calc R U . . .
N1 N 0.0960(14) 0.5562(15) -0.1556(10) 0.070(3) Uani 0.5 1 d G . P A 1
C28 C 0.0637(12) 0.6581(13) -0.1998(13) 0.070(3) Uani 0.5 1 d G . P A 1
H28 H 0.012009 0.704762 -0.165126 0.084 Uiso 0.5 1 calc R U P A 1
C29 C 0.1078(14) 0.6908(12) -0.2955(13) 0.070(3) Uani 0.5 1 d G . P A 1
H29 H 0.085882 0.759634 -0.325445 0.084 Uiso 0.5 1 calc R U P A 1
C30 C 0.1842(14) 0.6217(15) -0.3468(10) 0.070(3) Uani 0.5 1 d G . P A 1
H30 H 0.213989 0.643852 -0.411513 0.084 Uiso 0.5 1 calc R U P A 1
C31 C 0.2165(12) 0.5199(14) -0.3025(13) 0.070(3) Uani 0.5 1 d G . P A 1
C32 C 0.1725(14) 0.4872(11) -0.2069(13) 0.070(3) Uani 0.5 1 d G . P A 1
H32 H 0.194350 0.418321 -0.176943 0.084 Uiso 0.5 1 calc R U P A 1
C33 C 0.298(2) 0.462(2) -0.3481(19) 0.070(3) Uani 0.5 1 d . . P A 1
N2 N 0.3921(17) 0.4104(16) -0.3694(15) 0.070(3) Uani 0.5 1 d . . P A 1
O8 O 0.0833(16) 0.5229(16) -0.1683(15) 0.070(3) Uani 0.5 1 d . . P A 2
O7 O 0.342(2) 0.6857(16) 0.058(2) 0.120(4) Uani 0.5 1 d . U P B 1
N3 N 0.3627(19) 0.665(2) 0.057(2) 0.120(4) Uani 0.5 1 d G . P B 2
C34 C 0.428(2) 0.5887(13) 0.110(2) 0.120(4) Uani 0.5 1 d G . P B 2
H34A H 0.422326 0.518297 0.118748 0.144 Uiso 0.5 1 calc R U P B 2
C35 C 0.5004(19) 0.6167(17) 0.1483(16) 0.120(4) Uani 0.5 1 d G . P B 2
H35A H 0.544294 0.565194 0.183637 0.144 Uiso 0.5 1 calc R U P B 2
C36 C 0.5083(19) 0.721(2) 0.1347(17) 0.120(4) Uani 0.5 1 d G . P B 2
H36A H 0.557462 0.739748 0.160862 0.144 Uiso 0.5 1 calc R U P B 2
C37 C 0.443(2) 0.7970(13) 0.0824(18) 0.120(4) Uani 0.5 1 d G . P B 2
C38 C 0.3706(19) 0.7690(18) 0.0437(18) 0.120(4) Uani 0.5 1 d G . P B 2
H38A H 0.326693 0.820513 0.008308 0.144 Uiso 0.5 1 calc R U P B 2
C39 C 0.454(3) 0.909(2) 0.059(3) 0.120(4) Uani 0.5 1 d . . P B 2
N4 N 0.500000 1.000000 0.000000 0.120(4) Uani 1 2 d S . 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'
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 Cd1 O1 180.0(3) . 2_565 ?
O1 Cd1 O6 86.5(3) . 2_655 ?
O1 Cd1 O6 93.5(3) 2_565 2_655 ?
O1 Cd1 O6 93.5(3) . 1_465 ?
O1 Cd1 O6 86.5(3) 2_565 1_465 ?
O6 Cd1 O6 180.0(4) 2_655 1_465 ?
O1 Cd1 N1 95.5(5) . . ?
O1 Cd1 N1 84.5(5) 2_565 . ?
O6 Cd1 N1 103.1(5) 2_655 . ?
O6 Cd1 N1 76.9(5) 1_465 . ?
O1 Cd1 N1 84.5(5) . 2_565 ?
O1 Cd1 N1 95.5(5) 2_565 2_565 ?
O6 Cd1 N1 76.9(5) 2_655 2_565 ?
O6 Cd1 N1 103.1(5) 1_465 2_565 ?
N1 Cd1 N1 180.0 . 2_565 ?
O1 Cd1 O8 83.4(6) . 2_565 ?
O1 Cd1 O8 96.6(6) 2_565 2_565 ?
O6 Cd1 O8 91.0(5) 2_655 2_565 ?
O6 Cd1 O8 89.0(5) 1_465 2_565 ?
N1 Cd1 O8 165.8(8) . 2_565 ?
N1 Cd1 O8 14.2(8) 2_565 2_565 ?
O1 Cd1 O8 96.6(6) . . ?
O1 Cd1 O8 83.4(6) 2_565 . ?
O6 Cd1 O8 89.0(5) 2_655 . ?
O6 Cd1 O8 91.0(5) 1_465 . ?
O8 Cd1 O8 180.0 2_565 . ?
O2 Cd2 O7 96.5(7) . . ?
O2 Cd2 N3 89.6(8) . . ?
O2 Cd2 O4 94.2(4) . 1_564 ?
O7 Cd2 O4 105.6(9) . 1_564 ?
O2 Cd2 O3 151.3(3) . 1_564 ?
O7 Cd2 O3 89.3(8) . 1_564 ?
O4 Cd2 O3 57.2(3) 1_564 1_564 ?
O2 Cd2 O5 106.0(3) . 1_465 ?
O7 Cd2 O5 79.5(9) . 1_465 ?
O4 Cd2 O5 158.6(3) 1_564 1_465 ?
O3 Cd2 O5 102.7(3) 1_564 1_465 ?
O2 Cd2 O6 95.9(3) . 1_465 ?
O7 Cd2 O6 135.3(9) . 1_465 ?
O4 Cd2 O6 116.1(4) 1_564 1_465 ?
O3 Cd2 O6 99.6(3) 1_564 1_465 ?
O5 Cd2 O6 55.8(3) 1_465 1_465 ?
O2 Cd2 C8 122.9(4) . 1_564 ?
O7 Cd2 C8 98.7(9) . 1_564 ?
O4 Cd2 C8 28.8(3) 1_564 1_564 ?
O3 Cd2 C8 28.5(4) 1_564 1_564 ?
O5 Cd2 C8 130.8(4) 1_465 1_564 ?
O6 Cd2 C8 109.9(4) 1_465 1_564 ?
O2 Cd2 C15 103.7(4) . 1_465 ?
O7 Cd2 C15 107.0(9) . 1_465 ?
O4 Cd2 C15 140.3(5) 1_564 1_465 ?
O3 Cd2 C15 101.3(4) 1_564 1_465 ?
O5 Cd2 C15 27.6(4) 1_465 1_465 ?
O6 Cd2 C15 28.2(4) 1_465 1_465 ?
C8 Cd2 C15 123.1(5) 1_564 1_465 ?
C1 O1 Cd1 139.8(10) . . ?
C1 O2 Cd2 136.6(10) . . ?
C8 O3 Cd2 89.8(10) . 1_546 ?
C8 O4 Cd2 90.4(10) . 1_546 ?
C15 O5 Cd2 91.8(9) . 1_645 ?
C15 O6 Cd1 136.8(10) . 1_645 ?
C15 O6 Cd2 88.4(8) . 1_645 ?
Cd1 O6 Cd2 113.6(3) 1_645 1_645 ?
O2 C1 O1 128.1(15) . . ?
O2 C1 C2 114.0(16) . . ?
O1 C1 C2 117.5(16) . . ?
C7 C2 C3 117.7(13) . . ?
C7 C2 C1 122.0(16) . . ?
C3 C2 C1 120.2(15) . . ?
C2 C3 C4 123.2(15) . . ?
C2 C3 H3A 118.4 . . ?
C4 C3 H3A 118.4 . . ?
C3 C4 C5 114.7(14) . . ?
C3 C4 H4A 122.6 . . ?
C5 C4 H4A 122.6 . . ?
C6 C5 C4 123.2(14) . . ?
C6 C5 C22 122.7(15) . . ?
C4 C5 C22 114.1(14) . . ?
C5 C6 C7 117.0(16) . . ?
C5 C6 H6A 121.5 . . ?
C7 C6 H6A 121.5 . . ?
C2 C7 C6 124.2(15) . . ?
C2 C7 H7A 117.9 . . ?
C6 C7 H7A 117.9 . . ?
O3 C8 O4 122.5(16) . . ?
O3 C8 C9 117.6(16) . . ?
O4 C8 C9 120.0(14) . . ?
O3 C8 Cd2 61.7(8) . 1_546 ?
O4 C8 Cd2 60.8(9) . 1_546 ?
C9 C8 Cd2 179.2(12) . 1_546 ?
C10 C9 C14 121.4(15) . . ?
C10 C9 C8 120.2(14) . . ?
C14 C9 C8 117.7(15) . . ?
C9 C10 C11 118.2(14) . . ?
C9 C10 H10A 120.9 . . ?
C11 C10 H10A 120.9 . . ?
C10 C11 C12 122.6(14) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C13 C12 C11 117.2(14) . . ?
C13 C12 C24 120.8(12) . . ?
C11 C12 C24 121.8(13) . . ?
C14 C13 C12 119.1(13) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C9 C14 C13 121.1(14) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
O6 C15 O5 123.8(12) . . ?
O6 C15 C16 120.7(15) . . ?
O5 C15 C16 115.5(15) . . ?
O6 C15 Cd2 63.4(7) . 1_645 ?
O5 C15 Cd2 60.6(7) . 1_645 ?
C16 C15 Cd2 170.9(12) . 1_645 ?
C21 C16 C17 121.4(12) . . ?
C21 C16 C15 118.8(14) . . ?
C17 C16 C15 119.8(14) . . ?
C18 C17 C16 122.7(14) . . ?
C18 C17 H17A 118.7 . . ?
C16 C17 H17A 118.7 . . ?
C17 C18 C19 114.5(13) . . ?
C17 C18 H18A 122.7 . . ?
C19 C18 H18A 122.7 . . ?
C20 C19 C18 122.1(12) . . ?
C20 C19 C26 121.2(13) . . ?
C18 C19 C26 116.7(13) . . ?
C19 C20 C21 122.3(14) . . ?
C19 C20 H20A 118.8 . . ?
C21 C20 H20A 118.8 . . ?
C16 C21 C20 116.9(14) . . ?
C16 C21 H21A 121.5 . . ?
C20 C21 H21A 121.5 . . ?
C23 C22 C27 119.6(13) . . ?
C23 C22 C5 125.6(12) . . ?
C27 C22 C5 114.4(12) . . ?
C22 C23 C24 124.4(13) . . ?
C22 C23 H23A 117.8 . . ?
C24 C23 H23A 117.8 . . ?
C23 C24 C25 116.1(13) . . ?
C23 C24 C12 122.3(12) . . ?
C25 C24 C12 121.5(13) . . ?
C26 C25 C24 121.7(13) . . ?
C26 C25 H25A 119.1 . . ?
C24 C25 H25A 119.1 . . ?
C25 C26 C27 121.5(12) . . ?
C25 C26 C19 121.2(12) . . ?
C27 C26 C19 117.3(13) . . ?
C26 C27 C22 116.7(13) . . ?
C26 C27 H27A 121.7 . . ?
C22 C27 H27A 121.7 . . ?
C28 N1 C32 120.0 . . ?
C28 N1 Cd1 117.6(10) . . ?
C32 N1 Cd1 121.8(10) . . ?
C29 C28 N1 120.0 . . ?
C29 C28 H28 120.0 . . ?
N1 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C33 C31 C32 121.0(19) . . ?
C33 C31 C30 118.3(18) . . ?
C32 C31 C30 120.0 . . ?
C31 C32 N1 120.0 . . ?
C31 C32 H32 120.0 . . ?
N1 C32 H32 120.0 . . ?
N2 C33 C31 160(3) . . ?
C34 N3 C38 120.0 . . ?
C34 N3 Cd2 125.9(16) . . ?
C38 N3 Cd2 114.1(16) . . ?
N3 C34 C35 120.0 . . ?
N3 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C39 122(3) . . ?
C38 C37 C39 118(3) . . ?
C37 C38 N3 120.0 . . ?
C37 C38 H38A 120.0 . . ?
N3 C38 H38A 120.0 . . ?
C37 C39 N4 154(3) . . ?
C39 N4 C39 180.0 2_675 . ?
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 O1 2.292(9) . ?
Cd1 O1 2.292(9) 2_565 ?
Cd1 O6 2.290(12) 2_655 ?
Cd1 O6 2.290(12) 1_465 ?
Cd1 N1 2.374(13) . ?
Cd1 N1 2.374(13) 2_565 ?
Cd1 O8 2.415(19) 2_565 ?
Cd1 O8 2.415(19) . ?
Cd2 O2 2.205(9) . ?
Cd2 O7 2.21(3) . ?
Cd2 N3 2.30(2) . ?
Cd2 O4 2.340(11) 1_564 ?
Cd2 O3 2.360(10) 1_564 ?
Cd2 O5 2.375(8) 1_465 ?
Cd2 O6 2.438(9) 1_465 ?
Cd2 C8 2.681(18) 1_564 ?
Cd2 C15 2.725(13) 1_465 ?
O1 C1 1.240(18) . ?
O2 C1 1.217(16) . ?
O3 C8 1.278(15) . ?
O4 C8 1.291(17) . ?
O5 C15 1.264(18) . ?
O6 C15 1.290(17) . ?
C1 C2 1.501(18) . ?
C2 C7 1.371(18) . ?
C2 C3 1.369(17) . ?
C3 C4 1.410(15) . ?
C3 H3A 0.9400 . ?
C4 C5 1.476(19) . ?
C4 H4A 0.9400 . ?
C5 C6 1.330(18) . ?
C5 C22 1.555(17) . ?
C6 C7 1.409(17) . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9400 . ?
C8 C9 1.53(2) . ?
C9 C10 1.348(18) . ?
C9 C14 1.388(17) . ?
C10 C11 1.402(17) . ?
C10 H10A 0.9400 . ?
C11 C12 1.418(16) . ?
C11 H11A 0.9400 . ?
C12 C13 1.404(16) . ?
C12 C24 1.440(16) . ?
C13 C14 1.404(17) . ?
C13 H13A 0.9400 . ?
C14 H14A 0.9400 . ?
C15 C16 1.515(16) . ?
C16 C21 1.376(18) . ?
C16 C17 1.402(17) . ?
C17 C18 1.391(14) . ?
C17 H17A 0.9400 . ?
C18 C19 1.452(19) . ?
C18 H18A 0.9400 . ?
C19 C20 1.342(17) . ?
C19 C26 1.568(15) . ?
C20 C21 1.412(14) . ?
C20 H20A 0.9400 . ?
C21 H21A 0.9400 . ?
C22 C23 1.348(16) . ?
C22 C27 1.437(16) . ?
C23 C24 1.378(17) . ?
C23 H23A 0.9400 . ?
C24 C25 1.397(16) . ?
C25 C26 1.378(16) . ?
C25 H25A 0.9400 . ?
C26 C27 1.391(16) . ?
C27 H27A 0.9400 . ?
N1 C28 1.3900 . ?
N1 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9400 . ?
C29 C30 1.3900 . ?
C29 H29 0.9400 . ?
C30 C31 1.3900 . ?
C30 H30 0.9400 . ?
C31 C33 1.31(3) . ?
C31 C32 1.3900 . ?
C32 H32 0.9400 . ?
C33 N2 1.28(3) . ?
N3 C34 1.3900 . ?
N3 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9400 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9400 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9400 . ?
C37 C38 1.3900 . ?
C37 C39 1.50(3) . ?
C38 H38A 0.9400 . ?
C39 N4 1.50(3) . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
