#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:05:24 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247201.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_7247201
loop_
_publ_author_name
'Goswami, Anindita'
'Dutta, Prantik'
'Biradha, Kumar'
_publ_section_title
;
 Metal--organic frameworks with open metal sites act as efficient
 heterogeneous catalysts for Knoevenagel condensation and the Chan--Lam
 coupling reaction
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5092
_journal_page_last               5099
_journal_paper_doi               10.1039/D3CE00663H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C52 H84 Cd3 N6 O36'
_chemical_formula_weight         1706.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-08 deposited with the CCDC.	2023-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.065(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.833(5)
_cell_length_b                   10.2950(14)
_cell_length_c                   20.105(3)
_cell_measurement_reflns_used    10680
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.681
_cell_measurement_theta_min      2.835
_cell_volume                     7455.3(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20273
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.681
_diffrn_reflns_theta_min         2.835
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   0.697
_exptl_transmission_factor_min   0.481
_refine_diff_density_max         2.197
_refine_diff_density_min         -2.798
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         10680
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.339
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0896
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6679
_reflns_number_total             10680
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00663h2.cif
_cod_data_source_block           Cd-CDA-MOF
_cod_depositor_comments
'Adding full bibliography for 7247201--7247202.cif.'
_cod_original_cell_volume        7455.3(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7247201
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cd1 Cd 0.13421(2) 0.49364(3) 0.68190(2) 0.02199(13) Uani 1 1 d . . . . .
Cd2 Cd 0.500000 1.000000 0.500000 0.0510(2) Uani 1 2 d S . P . .
O11 O 0.64174(12) 0.7399(5) 0.6799(3) 0.0564(15) Uani 1 1 d . . . . .
O12 O 0.58854(11) 0.8407(4) 0.6581(3) 0.0448(12) Uani 1 1 d . . . . .
O13 O 0.64072(12) 0.2477(4) 0.6976(3) 0.0504(13) Uani 1 1 d . . . . .
O14 O 0.58819(12) 0.1493(4) 0.6603(3) 0.0488(13) Uani 1 1 d . . . . .
N11 N 0.48951(14) 0.4904(4) 0.6263(4) 0.0437(16) Uani 1 1 d . . . . .
H11 H 0.480204 0.423629 0.642331 0.052 Uiso 1 1 calc R U . . .
C11 C 0.58698(15) 0.6114(5) 0.6613(3) 0.0284(12) Uani 1 1 d . . . . .
C12 C 0.60615(16) 0.4943(4) 0.6718(3) 0.0286(12) Uani 1 1 d . . . . .
H12 H 0.631952 0.493404 0.683351 0.034 Uiso 1 1 calc R U . . .
C13 C 0.58629(14) 0.3785(5) 0.6648(3) 0.0276(12) Uani 1 1 d . . . . .
C14 C 0.54778(15) 0.3789(5) 0.6469(3) 0.0328(13) Uani 1 1 d . . . . .
H14 H 0.534795 0.300945 0.640212 0.039 Uiso 1 1 calc R U . . .
C15 C 0.52849(16) 0.4975(4) 0.6390(4) 0.0344(14) Uani 1 1 d . . . . .
C16 C 0.54823(15) 0.6129(5) 0.6462(4) 0.0379(15) Uani 1 1 d . . . . .
H16 H 0.535627 0.691772 0.640868 0.045 Uiso 1 1 calc R U . . .
C17 C 0.60747(16) 0.7389(5) 0.6672(3) 0.0298(12) Uani 1 1 d . . . . .
C18 C 0.60645(14) 0.2513(5) 0.6751(3) 0.0271(11) Uani 1 1 d . . . . .
O21 O 0.12878(14) 0.5028(4) 0.5489(3) 0.0421(12) Uani 1 1 d . . . . .
O22 O 0.17860(14) 0.5194(5) 0.6219(3) 0.0460(12) Uani 1 1 d . . . . .
O23 O 0.13505(10) 0.5039(3) 0.2958(2) 0.0223(7) Uani 1 1 d . . . . .
O24 O 0.18952(12) 0.5467(5) 0.2719(2) 0.0433(11) Uani 1 1 d . . . . .
N21 N 0.28080(12) 0.6003(5) 0.4937(3) 0.0365(12) Uani 1 1 d . . . . .
H21 H 0.290098 0.638538 0.463126 0.044 Uiso 1 1 calc R U . . .
C21 C 0.18320(16) 0.5342(6) 0.5070(3) 0.0315(13) Uani 1 1 d . . . . .
C22 C 0.16627(16) 0.5267(6) 0.4390(3) 0.0302(12) Uani 1 1 d . . . . .
H22 H 0.140953 0.509907 0.426385 0.036 Uiso 1 1 calc R U . . .
C23 C 0.18698(16) 0.5443(6) 0.3892(3) 0.0291(12) Uani 1 1 d . . . . .
C24 C 0.22543(15) 0.5683(6) 0.4089(3) 0.0315(12) Uani 1 1 d . . . . .
H24 H 0.239309 0.579870 0.375692 0.038 Uiso 1 1 calc R U . . .
C25 C 0.24293(14) 0.5750(6) 0.4771(3) 0.0316(12) Uani 1 1 d . . . . .
C26 C 0.22160(15) 0.5557(6) 0.5272(3) 0.0338(13) Uani 1 1 d . . . . .
H26 H 0.232903 0.557348 0.573153 0.041 Uiso 1 1 calc R U . . .
C27 C 0.16205(19) 0.5171(6) 0.5615(3) 0.0357(14) Uani 1 1 d . . . . .
C28 C 0.17036(16) 0.5337(6) 0.3163(3) 0.0299(12) Uani 1 1 d . . . . .
O32 O 0.47491(11) 0.6735(5) 0.5662(3) 0.0725(19) Uani 1 1 d . . . . .
O31 O 0.2958(3) 0.5313(11) 0.6044(5) 0.055(3) Uani 0.7 1 d . U P . .
O31A O 0.2920(9) 0.492(3) 0.5859(12) 0.074(8) Uani 0.3 1 d D U P . .
C31 C 0.34485(14) 0.6055(6) 0.5558(3) 0.0370(14) Uani 1 1 d . . . . .
H31 H 0.345293 0.692317 0.535994 0.044 Uiso 1 1 calc R U . . .
C32 C 0.36236(18) 0.5125(6) 0.5129(5) 0.0494(19) Uani 1 1 d . . . . .
H32A H 0.359586 0.424491 0.528307 0.059 Uiso 1 1 calc R U . . .
H32B H 0.349019 0.518538 0.466022 0.059 Uiso 1 1 calc R U . . .
C33 C 0.40285(16) 0.5383(8) 0.5158(4) 0.0419(15) Uani 1 1 d . . . . .
H33A H 0.405443 0.619530 0.492760 0.050 Uiso 1 1 calc R U . . .
H33B H 0.412870 0.469560 0.491887 0.050 Uiso 1 1 calc R U . . .
C34 C 0.42490(16) 0.5456(6) 0.5883(4) 0.0431(16) Uani 1 1 d . . . . .
H34 H 0.423632 0.459648 0.608694 0.052 Uiso 1 1 calc R U . . .
C35 C 0.40792(16) 0.6419(8) 0.6306(4) 0.059(2) Uani 1 1 d . . . . .
H35A H 0.410218 0.729214 0.613735 0.071 Uiso 1 1 calc R U . . .
H35B H 0.421329 0.638433 0.677494 0.071 Uiso 1 1 calc R U . . .
C36 C 0.36715(16) 0.6113(8) 0.6271(4) 0.0540(19) Uani 1 1 d . . . . .
H36A H 0.365262 0.528576 0.649224 0.065 Uiso 1 1 calc R U . . .
H36B H 0.356710 0.677376 0.652043 0.065 Uiso 1 1 calc R U . . .
C37 C 0.30497(15) 0.5713(7) 0.5533(4) 0.0398(15) Uani 1 1 d D U . . .
C38 C 0.46553(15) 0.5755(6) 0.5923(4) 0.051(2) Uani 1 1 d . . . . .
O1W O 0.44650(14) 0.9133(6) 0.5218(5) 0.111(3) Uani 1 1 d . . . . .
O2W O 0.51898(19) 0.7951(6) 0.4866(4) 0.098(2) Uani 1 1 d . . . . .
O3W O 0.4992(4) 1.0083(9) 0.6259(8) 0.050(4) Uani 0.4 1 d . . P . .
O3W' O 0.5289(2) 0.9889(6) 0.6082(5) 0.049(2) Uani 0.6 1 d . . P . .
O5W O 0.69896(15) 0.2953(6) 0.6304(3) 0.0699(17) Uani 1 1 d . . . . .
O6W O 0.59068(17) 0.7853(6) 0.4761(4) 0.096(2) Uani 1 1 d . . . . .
O7W O 0.29960(18) 0.3516(8) 0.7072(4) 0.118(3) Uani 1 1 d . . . . .
O8W O 0.6076(2) 0.7822(8) 0.3449(5) 0.127(3) Uani 1 1 d . . . . .
O9W O 0.5280(2) 0.7496(10) 0.3070(5) 0.147(4) Uani 1 1 d . . . . .
N1S N 0.22619(19) 0.2611(7) 0.7002(5) 0.079(2) Uani 1 1 d . . . . .
H1S1 H 0.208712 0.316896 0.706233 0.095 Uiso 1 1 calc R U . . .
H1S2 H 0.247851 0.302475 0.710365 0.095 Uiso 1 1 calc R U . . .
C1S C 0.2190(3) 0.2246(12) 0.6265(7) 0.105(4) Uani 1 1 d . . . . .
H1S3 H 0.237546 0.164159 0.618954 0.158 Uiso 1 1 calc R U . . .
H1S4 H 0.219804 0.300992 0.599502 0.158 Uiso 1 1 calc R U . . .
H1S5 H 0.194887 0.185104 0.613746 0.158 Uiso 1 1 calc R U . . .
C2S C 0.2271(3) 0.1515(11) 0.7496(6) 0.103(4) Uani 1 1 d . . . . .
H2S1 H 0.202580 0.116734 0.745570 0.154 Uiso 1 1 calc R U . . .
H2S2 H 0.235985 0.182970 0.795077 0.154 Uiso 1 1 calc R U . . .
H2S3 H 0.243429 0.084638 0.739904 0.154 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'
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
O22 Cd1 O12 123.88(18) . 3_445 ?
O22 Cd1 O23 132.84(16) . 6_566 ?
O12 Cd1 O23 94.19(16) 3_445 6_566 ?
O22 Cd1 O14 113.96(19) . 3_455 ?
O12 Cd1 O14 87.68(17) 3_445 3_455 ?
O23 Cd1 O14 92.12(16) 6_566 3_455 ?
O22 Cd1 O24 80.29(17) . 6_566 ?
O12 Cd1 O24 119.92(16) 3_445 6_566 ?
O23 Cd1 O24 55.15(13) 6_566 6_566 ?
O14 Cd1 O24 135.91(17) 3_455 6_566 ?
O22 Cd1 O11 91.03(16) . 3_445 ?
O12 Cd1 O11 52.13(14) 3_445 3_445 ?
O23 Cd1 O11 92.69(16) 6_566 3_445 ?
O14 Cd1 O11 139.76(14) 3_455 3_445 ?
O24 Cd1 O11 76.70(16) 6_566 3_445 ?
O22 Cd1 O13 83.61(16) . 3_455 ?
O12 Cd1 O13 138.93(14) 3_445 3_455 ?
O23 Cd1 O13 83.55(15) 6_566 3_455 ?
O14 Cd1 O13 51.61(14) 3_455 3_455 ?
O24 Cd1 O13 92.22(16) 6_566 3_455 ?
O11 Cd1 O13 168.40(17) 3_445 3_455 ?
O22 Cd1 O21 50.21(17) . . ?
O12 Cd1 O21 85.15(16) 3_445 . ?
O23 Cd1 O21 175.61(12) 6_566 . ?
O14 Cd1 O21 83.53(17) 3_455 . ?
O24 Cd1 O21 128.80(15) 6_566 . ?
O11 Cd1 O21 90.33(16) 3_445 . ?
O13 Cd1 O21 94.09(15) 3_455 . ?
O3W' Cd2 O3W' 180.0 . 5_676 ?
O3W' Cd2 O2W 88.4(3) . . ?
O3W' Cd2 O2W 91.6(3) 5_676 . ?
O3W' Cd2 O2W 91.6(3) . 5_676 ?
O3W' Cd2 O2W 88.4(3) 5_676 5_676 ?
O2W Cd2 O2W 180.0 . 5_676 ?
O3W' Cd2 O1W 87.2(3) . 5_676 ?
O3W' Cd2 O1W 92.8(3) 5_676 5_676 ?
O2W Cd2 O1W 92.4(2) . 5_676 ?
O2W Cd2 O1W 87.6(2) 5_676 5_676 ?
O3W' Cd2 O1W 92.8(3) . . ?
O3W' Cd2 O1W 87.2(3) 5_676 . ?
O2W Cd2 O1W 87.6(2) . . ?
O2W Cd2 O1W 92.4(2) 5_676 . ?
O1W Cd2 O1W 180.0 5_676 . ?
O3W' Cd2 O3W 150.9(4) . 5_676 ?
O3W' Cd2 O3W 29.1(4) 5_676 5_676 ?
O2W Cd2 O3W 77.4(3) . 5_676 ?
O2W Cd2 O3W 102.6(3) 5_676 5_676 ?
O1W Cd2 O3W 68.4(4) 5_676 5_676 ?
O1W Cd2 O3W 111.6(4) . 5_676 ?
O3W' Cd2 O3W 29.1(4) . . ?
O3W' Cd2 O3W 150.9(4) 5_676 . ?
O2W Cd2 O3W 102.6(3) . . ?
O2W Cd2 O3W 77.4(3) 5_676 . ?
O1W Cd2 O3W 111.6(4) 5_676 . ?
O1W Cd2 O3W 68.4(4) . . ?
O3W Cd2 O3W 180.0 5_676 . ?
C17 O11 Cd1 84.5(3) . 3 ?
C17 O12 Cd1 100.6(3) . 3 ?
C18 O13 Cd1 85.8(3) . 3_545 ?
C18 O14 Cd1 101.6(3) . 3_545 ?
C38 N11 C15 127.1(5) . . ?
C38 N11 H11 116.4 . . ?
C15 N11 H11 116.4 . . ?
C12 C11 C16 120.4(5) . . ?
C12 C11 C17 120.9(5) . . ?
C16 C11 C17 118.7(5) . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 C18 119.3(5) . . ?
C12 C13 C18 120.0(5) . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 N11 123.9(5) . . ?
C14 C15 N11 116.6(4) . . ?
C15 C16 C11 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O11 C17 O12 122.6(5) . . ?
O11 C17 C11 119.8(5) . . ?
O12 C17 C11 117.6(5) . . ?
O13 C18 O14 120.9(5) . . ?
O13 C18 C13 120.7(5) . . ?
O14 C18 C13 118.4(5) . . ?
C27 O21 Cd1 86.1(4) . . ?
C27 O22 Cd1 105.1(4) . . ?
C28 O23 Cd1 96.7(3) . 6_565 ?
C28 O24 Cd1 90.1(4) . 6_565 ?
C37 N21 C25 127.4(5) . . ?
C37 N21 H21 116.3 . . ?
C25 N21 H21 116.3 . . ?
C22 C21 C26 120.9(5) . . ?
C22 C21 C27 121.8(6) . . ?
C26 C21 C27 117.3(6) . . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 C28 122.1(5) . . ?
C24 C23 C28 118.5(5) . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 N21 118.9(5) . . ?
C24 C25 C26 118.9(5) . . ?
N21 C25 C26 122.2(5) . . ?
C21 C26 C25 119.4(5) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
O21 C27 O22 118.6(6) . . ?
O21 C27 C21 121.7(7) . . ?
O22 C27 C21 119.7(6) . . ?
O24 C28 O23 118.0(6) . . ?
O24 C28 C23 121.5(5) . . ?
O23 C28 C23 120.5(5) . . ?
O31A O31 C37 75.3(19) . . ?
O31 O31A C37 79(2) . . ?
C36 C31 C37 112.2(5) . . ?
C36 C31 C32 110.9(5) . . ?
C37 C31 C32 111.2(6) . . ?
C36 C31 H31 107.4 . . ?
C37 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C33 C32 C31 113.8(6) . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C34 111.9(6) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C38 C34 C33 112.7(6) . . ?
C38 C34 C35 110.8(6) . . ?
C33 C34 C35 111.7(5) . . ?
C38 C34 H34 107.1 . . ?
C33 C34 H34 107.1 . . ?
C35 C34 H34 107.1 . . ?
C34 C35 C36 110.9(6) . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C35 112.9(6) . . ?
C31 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C31 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
O31 C37 N21 124.6(7) . . ?
O31 C37 C31 119.6(7) . . ?
N21 C37 C31 115.5(5) . . ?
O31 C37 O31A 26.0(18) . . ?
N21 C37 O31A 111.3(15) . . ?
C31 C37 O31A 129.6(18) . . ?
O32 C38 N11 123.3(5) . . ?
O32 C38 C34 120.7(6) . . ?
N11 C38 C34 115.9(6) . . ?
O3W' O3W Cd2 60.7(8) . . ?
O3W O3W' Cd2 90.2(9) . . ?
C1S N1S C2S 116.2(8) . . ?
C1S N1S H1S1 108.2 . . ?
C2S N1S H1S1 108.2 . . ?
C1S N1S H1S2 108.2 . . ?
C2S N1S H1S2 108.2 . . ?
H1S1 N1S H1S2 107.4 . . ?
N1S C1S H1S3 109.5 . . ?
N1S C1S H1S4 109.5 . . ?
H1S3 C1S H1S4 109.5 . . ?
N1S C1S H1S5 109.5 . . ?
H1S3 C1S H1S5 109.5 . . ?
H1S4 C1S H1S5 109.5 . . ?
N1S C2S H2S1 109.5 . . ?
N1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
N1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 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 O22 2.242(5) . ?
Cd1 O12 2.281(4) 3_445 ?
Cd1 O23 2.284(4) 6_566 ?
Cd1 O14 2.307(4) 3_455 ?
Cd1 O24 2.461(5) 6_566 ?
Cd1 O11 2.628(5) 3_445 ?
Cd1 O13 2.639(5) 3_455 ?
Cd1 O21 2.642(5) . ?
Cd2 O3W' 2.215(9) . ?
Cd2 O3W' 2.215(9) 5_676 ?
Cd2 O2W 2.256(6) . ?
Cd2 O2W 2.256(6) 5_676 ?
Cd2 O1W 2.288(5) 5_676 ?
Cd2 O1W 2.288(5) . ?
Cd2 O3W 2.540(16) 5_676 ?
Cd2 O3W 2.540(16) . ?
O11 C17 1.235(7) . ?
O12 C17 1.250(6) . ?
O13 C18 1.249(6) . ?
O14 C18 1.249(6) . ?
N11 C38 1.327(8) . ?
N11 C15 1.406(7) . ?
N11 H11 0.8600 . ?
C11 C12 1.391(7) . ?
C11 C16 1.396(7) . ?
C11 C17 1.507(7) . ?
C12 C13 1.390(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(7) . ?
C13 C18 1.498(7) . ?
C14 C15 1.405(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(7) . ?
C16 H16 0.9300 . ?
O21 C27 1.207(9) . ?
O22 C27 1.239(8) . ?
O23 C28 1.316(7) . ?
O24 C28 1.254(7) . ?
N21 C37 1.367(8) . ?
N21 C25 1.389(7) . ?
N21 H21 0.8600 . ?
C21 C22 1.383(9) . ?
C21 C26 1.405(8) . ?
C21 C27 1.481(8) . ?
C22 C23 1.390(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.410(8) . ?
C23 C28 1.470(8) . ?
C24 C25 1.389(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.416(8) . ?
C26 H26 0.9300 . ?
O32 C38 1.220(8) . ?
O31 O31A 0.55(4) . ?
O31 C37 1.219(12) . ?
O31A C37 1.203(10) . ?
C31 C36 1.498(9) . ?
C31 C37 1.501(7) . ?
C31 C32 1.518(9) . ?
C31 H31 0.9800 . ?
C32 C33 1.504(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.516(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C38 1.513(8) . ?
C34 C35 1.522(10) . ?
C34 H34 0.9800 . ?
C35 C36 1.522(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O3W O3W' 1.237(14) . ?
N1S C1S 1.498(13) . ?
N1S C2S 1.499(13) . ?
N1S H1S1 0.8900 . ?
N1S H1S2 0.8900 . ?
C1S H1S3 0.9600 . ?
C1S H1S4 0.9600 . ?
C1S H1S5 0.9600 . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
