#------------------------------------------------------------------------------
#$Date: 2020-10-14 04:26:31 +0300 (Wed, 14 Oct 2020) $
#$Revision: 258353 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241397.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_7241397
loop_
_publ_author_name
'Maity, Souvik'
'Ghosh, Tanmoy Kumar'
'Gomila, Rosa Maria'
'Frontera, Antonio'
'Ghosh, Ashutosh'
_publ_section_title
;
 Recurrent π(arene)•••π(chelate ring) motifs in
 four trinuclear CuII2MII (M = Cd/Zn) complexes derived from an
 unsymmetrical N2O2 donor ligand: structural and theoretical
 investigations
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01219J
_journal_year                    2020
_chemical_formula_sum            'C37 H38 Cd Cl Cu2 N5 O9 S'
_chemical_formula_weight         1003.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-02 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.108(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.3683(16)
_cell_length_b                   10.4046(7)
_cell_length_c                   15.3557(9)
_cell_measurement_reflns_used    21088
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.500
_cell_measurement_theta_min      1.610
_cell_volume                     4042.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21088
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.610
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         6381
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0454
_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)+(0.0697P)²+9.4277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.909
_reflns_Friedel_fraction_max     0.909
_reflns_number_gt                5645
_reflns_number_total             6381
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01219j2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7241397
_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'
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
C1 C 1.0259(5) -0.0033(11) -0.1117(7) 0.036(3) Uani 1 1 d . . . A 4
C2 C 1.0757(6) 0.0518(13) -0.1249(7) 0.049(3) Uani 1 1 d . . . A 4
H2 H 1.083639 0.133644 -0.103338 0.059 Uiso 1 1 calc R U . A 4
C3 C 1.1119(6) -0.0132(16) -0.1684(8) 0.058(4) Uani 1 1 d . . . A 4
H3 H 1.143800 0.026598 -0.177798 0.069 Uiso 1 1 calc R U . A 4
C4 C 1.1030(6) -0.1363(16) -0.1994(9) 0.060(4) Uani 1 1 d . . . A 4
H4 H 1.128691 -0.180051 -0.227951 0.072 Uiso 1 1 calc R U . A 4
C5 C 1.0557(7) -0.1918(15) -0.1871(9) 0.060(4) Uani 1 1 d . . . A 4
H5 H 1.049095 -0.274498 -0.208177 0.073 Uiso 1 1 calc R U . A 4
C6 C 1.0159(5) -0.1275(12) -0.1430(7) 0.045(3) Uani 1 1 d . . . A 4
C7 C 0.9695(6) -0.1965(12) -0.1300(9) 0.052(4) Uani 1 1 d . . . A 4
H7 H 0.968293 -0.280551 -0.150544 0.062 Uiso 1 1 calc R U . A 4
C8 C 0.8862(7) -0.2513(13) -0.0785(10) 0.053(4) Uani 1 1 d . . . A 4
H8A H 0.899145 -0.338118 -0.085206 0.064 Uiso 1 1 calc R U . A 4
H8B H 0.856529 -0.238011 -0.121077 0.064 Uiso 1 1 calc R U . A 4
C9 C 0.8684(7) -0.2332(15) 0.0131(10) 0.064(4) Uani 1 1 d . . . A 4
H9A H 0.852877 -0.312979 0.031709 0.077 Uiso 1 1 calc R U . A 4
H9B H 0.899142 -0.215613 0.052433 0.077 Uiso 1 1 calc R U . A 4
C10 C 0.8297(7) -0.1287(16) 0.0209(9) 0.066(4) Uani 1 1 d . . . A 4
H10A H 0.826336 -0.110794 0.082262 0.079 Uiso 1 1 calc R U . A 4
H10B H 0.795423 -0.157132 -0.004064 0.079 Uiso 1 1 calc R U . A 4
C11 C 0.8090(6) 0.0825(15) -0.0307(9) 0.053(3) Uani 1 1 d . . . A 4
C12 C 0.7560(8) 0.069(2) 0.0110(13) 0.091(6) Uani 1 1 d . . . A 4
H12A H 0.762190 0.036770 0.069556 0.136 Uiso 1 1 calc R U . A 4
H12B H 0.733749 0.009526 -0.022610 0.136 Uiso 1 1 calc R U . A 4
H12C H 0.738932 0.150896 0.012269 0.136 Uiso 1 1 calc R U . A 4
C13 C 0.8164(6) 0.2044(14) -0.0761(8) 0.050(3) Uani 1 1 d . . . A 4
C14 C 0.7739(9) 0.2702(17) -0.1180(14) 0.074(6) Uani 1 1 d . . . A 4
H14 H 0.740433 0.233624 -0.118998 0.089 Uiso 1 1 calc R U . A 4
C15 C 0.7797(9) 0.3866(19) -0.1578(14) 0.085(6) Uani 1 1 d . . . A 4
H15 H 0.750381 0.427857 -0.184635 0.102 Uiso 1 1 calc R U . A 4
C16 C 0.8276(8) 0.4416(17) -0.1581(13) 0.076(5) Uani 1 1 d . . . A 4
H16 H 0.831505 0.521987 -0.183349 0.092 Uiso 1 1 calc R U . A 4
C17 C 0.8706(7) 0.3774(13) -0.1208(9) 0.059(4) Uani 1 1 d . . . A 4
H17 H 0.903745 0.415102 -0.123177 0.071 Uiso 1 1 calc R U . A 4
C18 C 0.8675(6) 0.2602(13) -0.0801(9) 0.045(4) Uani 1 1 d . . . A 4
C19 C 0.9428(6) 0.0821(12) 0.1589(7) 0.044(3) Uani 1 1 d . . . A 4
C20 C 0.8993(6) 0.1601(15) 0.1637(9) 0.059(4) Uani 1 1 d . . . A 4
H20 H 0.899105 0.240363 0.137049 0.071 Uiso 1 1 calc R U . A 4
C21 C 0.8553(7) 0.1217(19) 0.2078(8) 0.071(5) Uani 1 1 d . . . A 4
H21 H 0.826680 0.176885 0.211440 0.085 Uiso 1 1 calc R U . A 4
C22 C 0.8548(8) 0.006(2) 0.2444(9) 0.075(5) Uani 1 1 d . . . A 4
H22 H 0.825563 -0.019753 0.273426 0.090 Uiso 1 1 calc R U . A 4
C23 C 0.8958(8) -0.0754(17) 0.2399(8) 0.066(5) Uani 1 1 d . . . A 4
H23 H 0.894008 -0.156569 0.264851 0.079 Uiso 1 1 calc R U . A 4
C24 C 0.9427(6) -0.0394(13) 0.1974(7) 0.051(3) Uani 1 1 d . . . A 4
C25 C 0.9828(7) -0.1305(13) 0.1942(8) 0.054(4) Uani 1 1 d . . . A 4
H25 H 0.976621 -0.209460 0.220043 0.065 Uiso 1 1 calc R U . A 4
C26 C 1.0642(7) -0.2279(12) 0.1593(10) 0.060(4) Uani 1 1 d . . . A 4
H26A H 1.046495 -0.306377 0.174968 0.072 Uiso 1 1 calc R U . A 4
H26B H 1.093866 -0.213549 0.201608 0.072 Uiso 1 1 calc R U . A 4
C27 C 1.0837(10) -0.2405(14) 0.0680(11) 0.074(6) Uani 1 1 d . . . A 4
H27A H 1.093021 -0.329407 0.057826 0.089 Uiso 1 1 calc R U . A 4
H27B H 1.055337 -0.217210 0.025127 0.089 Uiso 1 1 calc R U . A 4
C28 C 1.1287(8) -0.1604(15) 0.0565(10) 0.073(5) Uani 1 1 d . . . A 4
H28A H 1.136485 -0.164131 -0.004369 0.087 Uiso 1 1 calc R U . A 4
H28B H 1.158803 -0.195981 0.090748 0.087 Uiso 1 1 calc R U . A 4
C29 C 1.1636(7) 0.0532(16) 0.0815(8) 0.056(4) Uani 1 1 d . . . A 4
C30 C 1.2190(8) 0.0066(19) 0.0580(13) 0.092(7) Uani 1 1 d . . . A 4
H30A H 1.215145 -0.049096 0.008086 0.139 Uiso 1 1 calc R U . A 4
H30B H 1.235773 -0.039312 0.106564 0.139 Uiso 1 1 calc R U . A 4
H30C H 1.240170 0.079477 0.044702 0.139 Uiso 1 1 calc R U . A 4
C31 C 1.1605(6) 0.1876(15) 0.1067(8) 0.047(3) Uani 1 1 d . . . A 4
C32 C 1.2047(8) 0.2485(19) 0.1457(12) 0.065(5) Uani 1 1 d . . . A 4
H32 H 1.236959 0.205482 0.150712 0.079 Uiso 1 1 calc R U . A 4
C33 C 1.2014(8) 0.3739(19) 0.1776(11) 0.074(5) Uani 1 1 d . . . A 4
H33 H 1.230320 0.410268 0.209025 0.088 Uiso 1 1 calc R U . A 4
C34 C 1.1567(8) 0.4421(16) 0.1632(11) 0.066(5) Uani 1 1 d . . . A 4
H34 H 1.155691 0.526926 0.182109 0.080 Uiso 1 1 calc R U . A 4
C35 C 1.1113(6) 0.3870(13) 0.1197(9) 0.049(3) Uani 1 1 d . . . A 4
H35 H 1.080660 0.435010 0.108269 0.059 Uiso 1 1 calc R U . A 4
C36 C 1.1137(6) 0.2581(11) 0.0944(8) 0.038(3) Uani 1 1 d . . . A 4
C37 C 0.9692(7) 0.4846(13) 0.1657(11) 0.060(4) Uani 1 1 d . . . A 4
Cd1 Cd 0.98970(4) 0.27024(7) 0.00393(4) 0.0387(2) Uani 1 1 d . . . A 4
Cu1 Cu 0.91723(6) 0.01757(13) -0.06086(8) 0.0398(4) Uani 1 1 d . . . A 4
Cu2 Cu 1.05162(6) 0.04038(13) 0.10730(8) 0.0423(4) Uani 1 1 d . . . A 4
N1 N 0.9286(5) -0.1577(10) -0.0934(7) 0.047(3) Uani 1 1 d . . . A 4
N2 N 0.8445(5) -0.0074(11) -0.0237(6) 0.047(3) Uani 1 1 d . . . A 4
N3 N 1.0271(6) -0.1184(10) 0.1599(7) 0.054(3) Uani 1 1 d . . . A 4
N4 N 1.1230(6) -0.0233(11) 0.0812(7) 0.053(3) Uani 1 1 d . . . A 4
N5 N 0.9766(10) 0.4873(15) 0.2420(11) 0.115(7) Uani 1 1 d . . . A 4
O1 O 0.9906(4) 0.0597(8) -0.0691(6) 0.046(2) Uani 1 1 d . . . A 4
O2 O 0.9100(4) 0.2003(8) -0.0470(6) 0.042(2) Uani 1 1 d . . . A 4
O3 O 0.9840(4) 0.1230(8) 0.1169(5) 0.048(2) Uani 1 1 d . . . A 4
O4 O 1.0688(4) 0.2015(8) 0.0579(6) 0.043(2) Uani 1 1 d . . . A 4
O5 O 1.0221(6) 0.3717(11) -0.1153(7) 0.083(4) Uani 1 1 d . . . A 4
H5A H 1.055768 0.410740 -0.103978 0.124 Uiso 1 1 d R U . A 4
H5B H 1.002177 0.444701 -0.135069 0.124 Uiso 1 1 d R U . A 4
S1 S 0.9615(3) 0.4914(4) 0.0619(3) 0.0871(16) Uani 1 1 d . . . A 4
Cl1 Cl 0.2224(2) 0.2664(4) 0.8138(4) 0.0855(14) Uani 1 1 d . U . B 4
O6 O 0.2508(15) 0.385(3) 0.826(2) 0.115(13) Uani 0.62(4) 1 d D U P C 1
O7 O 0.1704(11) 0.286(3) 0.788(3) 0.163(16) Uani 0.62(4) 1 d D U P C 1
O8 O 0.2286(16) 0.195(2) 0.8912(16) 0.123(12) Uani 0.62(4) 1 d D U P C 1
O9 O 0.244(2) 0.188(4) 0.744(2) 0.154(14) Uani 0.62(4) 1 d D U P C 1
O6A O 0.183(2) 0.259(6) 0.863(4) 0.15(2) Uani 0.38(4) 1 d D U P C 2
O7A O 0.208(2) 0.245(5) 0.734(3) 0.131(18) Uani 0.38(4) 1 d D U P C 2
O8A O 0.261(2) 0.194(4) 0.841(4) 0.133(19) Uani 0.38(4) 1 d D U P C 2
O9A O 0.238(2) 0.395(4) 0.820(4) 0.12(2) Uani 0.38(4) 1 d D U P C 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 '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 C1 C6 121.1(11) . . ?
O1 C1 C2 120.9(10) . . ?
C6 C1 C2 118.0(12) . . ?
C3 C2 C1 120.7(13) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 122.3(15) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 118.1(13) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 122.0(13) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 123.9(12) . . ?
C1 C6 C5 118.8(13) . . ?
C7 C6 C5 117.2(13) . . ?
N1 C7 C6 128.0(12) . . ?
N1 C7 H7 116.0 . . ?
C6 C7 H7 116.0 . . ?
N1 C8 C9 109.2(11) . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C8 114.2(12) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 N2 113.2(13) . . ?
C9 C10 H10A 108.9 . . ?
N2 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
N2 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C13 123.4(13) . . ?
N2 C11 C12 121.4(15) . . ?
C13 C11 C12 115.2(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.0(15) . . ?
C14 C13 C11 121.6(15) . . ?
C18 C13 C11 121.4(13) . . ?
C15 C14 C13 122(2) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C14 120.3(19) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.0(18) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 123.5(17) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
O2 C18 C17 121.5(15) . . ?
O2 C18 C13 120.9(13) . . ?
C17 C18 C13 117.6(14) . . ?
O3 C19 C20 119.7(11) . . ?
O3 C19 C24 121.2(12) . . ?
C20 C19 C24 119.1(13) . . ?
C19 C20 C21 121.8(15) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 119.5(18) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 121.0(16) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 121.7(15) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C19 125.3(13) . . ?
C25 C24 C23 117.7(13) . . ?
C19 C24 C23 116.9(15) . . ?
N3 C25 C24 127.7(12) . . ?
N3 C25 H25 116.2 . . ?
C24 C25 H25 116.2 . . ?
N3 C26 C27 108.7(11) . . ?
N3 C26 H26A 110.0 . . ?
C27 C26 H26A 110.0 . . ?
N3 C26 H26B 110.0 . . ?
C27 C26 H26B 110.0 . . ?
H26A C26 H26B 108.3 . . ?
C28 C27 C26 112.1(14) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 N4 115.8(15) . . ?
C27 C28 H28A 108.3 . . ?
N4 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
N4 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
N4 C29 C31 122.1(13) . . ?
N4 C29 C30 122.4(15) . . ?
C31 C29 C30 115.4(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.2(15) . . ?
C32 C31 C29 119.7(15) . . ?
C36 C31 C29 122.1(14) . . ?
C31 C32 C33 120.6(17) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.5(16) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.9(16) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 118.1(14) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
O4 C36 C31 120.3(12) . . ?
O4 C36 C35 118.4(13) . . ?
C31 C36 C35 121.3(13) . . ?
N5 C37 S1 175.5(15) . . ?
O4 Cd1 O2 142.3(2) . . ?
O4 Cd1 O5 94.6(4) . . ?
O2 Cd1 O5 103.6(4) . . ?
O4 Cd1 O3 67.3(3) . . ?
O2 Cd1 O3 86.8(3) . . ?
O5 Cd1 O3 159.2(4) . . ?
O4 Cd1 O1 81.2(3) . . ?
O2 Cd1 O1 65.7(3) . . ?
O5 Cd1 O1 91.7(4) . . ?
O3 Cd1 O1 75.9(3) . . ?
O4 Cd1 S1 114.9(3) . . ?
O2 Cd1 S1 98.3(3) . . ?
O5 Cd1 S1 89.4(3) . . ?
O3 Cd1 S1 107.2(2) . . ?
O1 Cd1 S1 163.8(2) . . ?
O4 Cd1 Cu2 35.4(2) . . ?
O2 Cd1 Cu2 109.1(2) . . ?
O5 Cd1 Cu2 122.8(3) . . ?
O3 Cd1 Cu2 36.6(2) . . ?
O1 Cd1 Cu2 62.8(2) . . ?
S1 Cd1 Cu2 128.98(11) . . ?
N1 Cu1 O2 170.4(5) . . ?
N1 Cu1 O1 92.0(4) . . ?
O2 Cu1 O1 83.2(4) . . ?
N1 Cu1 N2 96.3(5) . . ?
O2 Cu1 N2 90.0(5) . . ?
O1 Cu1 N2 166.1(4) . . ?
O4 Cu2 O3 82.5(4) . . ?
O4 Cu2 N3 174.4(5) . . ?
O3 Cu2 N3 91.9(5) . . ?
O4 Cu2 N4 88.6(5) . . ?
O3 Cu2 N4 170.2(4) . . ?
N3 Cu2 N4 97.0(5) . . ?
O4 Cu2 Cd1 42.8(3) . . ?
O3 Cu2 Cd1 45.8(2) . . ?
N3 Cu2 Cd1 132.2(4) . . ?
N4 Cu2 Cd1 124.4(3) . . ?
C7 N1 C8 118.8(12) . . ?
C7 N1 Cu1 123.7(9) . . ?
C8 N1 Cu1 117.4(10) . . ?
C11 N2 C10 116.7(13) . . ?
C11 N2 Cu1 122.4(10) . . ?
C10 N2 Cu1 120.8(10) . . ?
C25 N3 C26 120.3(12) . . ?
C25 N3 Cu2 124.5(10) . . ?
C26 N3 Cu2 115.2(11) . . ?
C29 N4 C28 119.9(14) . . ?
C29 N4 Cu2 121.7(10) . . ?
C28 N4 Cu2 118.4(12) . . ?
C1 O1 Cu1 127.8(7) . . ?
C1 O1 Cd1 134.1(7) . . ?
Cu1 O1 Cd1 97.6(3) . . ?
C18 O2 Cu1 120.5(8) . . ?
C18 O2 Cd1 132.5(8) . . ?
Cu1 O2 Cd1 105.7(4) . . ?
C19 O3 Cu2 128.6(8) . . ?
C19 O3 Cd1 131.4(8) . . ?
Cu2 O3 Cd1 97.6(4) . . ?
C36 O4 Cu2 115.1(7) . . ?
C36 O4 Cd1 135.6(8) . . ?
Cu2 O4 Cd1 101.8(4) . . ?
Cd1 O5 H5A 114.5 . . ?
Cd1 O5 H5B 114.0 . . ?
H5A O5 H5B 99.6 . . ?
C37 S1 Cd1 106.7(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
C1 O1 1.321(15) . ?
C1 C6 1.394(17) . ?
C1 C2 1.414(19) . ?
C2 C3 1.36(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.423(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.41(2) . ?
C7 N1 1.279(18) . ?
C7 H7 0.9300 . ?
C8 N1 1.481(18) . ?
C8 C9 1.52(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.48(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.497(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.298(19) . ?
C11 C13 1.47(2) . ?
C11 C12 1.54(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.39(2) . ?
C13 C18 1.43(2) . ?
C14 C15 1.37(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.34(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.37(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.38(2) . ?
C17 H17 0.9300 . ?
C18 O2 1.317(18) . ?
C19 O3 1.336(15) . ?
C19 C20 1.37(2) . ?
C19 C24 1.396(17) . ?
C20 C21 1.41(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.33(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.35(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.45(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.39(2) . ?
C25 N3 1.281(19) . ?
C25 H25 0.9300 . ?
C26 N3 1.478(18) . ?
C26 C27 1.53(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.43(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N4 1.486(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N4 1.30(2) . ?
C29 C31 1.45(2) . ?
C29 C30 1.55(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.39(2) . ?
C31 C36 1.40(2) . ?
C32 C33 1.40(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.34(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.41(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.399(18) . ?
C35 H35 0.9300 . ?
C36 O4 1.366(17) . ?
C37 N5 1.17(2) . ?
C37 S1 1.595(17) . ?
Cd1 O4 2.234(10) . ?
Cd1 O2 2.236(9) . ?
Cd1 O5 2.315(10) . ?
Cd1 O3 2.327(8) . ?
Cd1 O1 2.462(7) . ?
Cd1 S1 2.586(5) . ?
Cd1 Cu2 3.2170(16) . ?
Cu1 N1 1.918(11) . ?
Cu1 O2 1.923(9) . ?
Cu1 O1 1.925(9) . ?
Cu1 N2 1.987(12) . ?
Cu2 O4 1.903(8) . ?
Cu2 O3 1.934(9) . ?
Cu2 N3 1.960(11) . ?
Cu2 N4 1.997(14) . ?
O5 H5A 0.9517 . ?
O5 H5B 0.9494 . ?
