#------------------------------------------------------------------------------
#$Date: 2023-12-08 11:50:17 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/00/7020031.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_7020031
loop_
_publ_author_name
'Romero, María J'
'Pedrido, Rosa'
'González-Noya, Ana M'
'Maneiro, Marcelino'
'Fernández-García, M Isabel'
'Zaragoza, Guillermo'
'Bermejo, Manuel R.'
_publ_section_title
;
 Versatile coordination behaviour of an asymmetric half-salen ligand
 bearing a dansyl fluorophore.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10832
_journal_page_last               10844
_journal_paper_doi               10.1039/c2dt31093g
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C58 H66 Cd2 N6 O10 S6, 2(C3 H6 O)'
_chemical_formula_sum            'C64 H78 Cd2 N6 O12 S6'
_chemical_formula_weight         1540.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-02-24T15:50:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.087(3)
_cell_angle_beta                 96.528(3)
_cell_angle_gamma                101.086(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7654(13)
_cell_length_b                   12.5139(19)
_cell_length_c                   16.216(2)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.38
_cell_measurement_wavelength     0.71073
_cell_volume                     1731.1(4)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17473
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.761682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.829
_refine_diff_density_min         -1.25
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0290P)²+2.9309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                4444
_reflns_number_total             7009
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt31093g.txt
_cod_data_source_block           CdSALDS
_cod_database_code               7020031
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.95795(5) 0.87519(3) 0.94211(2) 0.03996(13) Uani 1 1 d . . .
O1 O 0.8771(4) 0.9657(3) 1.0507(2) 0.0414(8) Uani 1 1 d . . .
C1 C 0.8229(6) 0.9170(4) 1.1161(3) 0.0404(12) Uani 1 1 d . . .
C2 C 0.8600(7) 0.9695(5) 1.1957(3) 0.0527(15) Uani 1 1 d . . .
H2 H 0.9253 1.038 1.202 0.063 Uiso 1 1 calc R . .
C3 C 0.8036(7) 0.9238(5) 1.2646(4) 0.0641(17) Uani 1 1 d . . .
H3 H 0.8328 0.961 1.3164 0.077 Uiso 1 1 calc R . .
C4 C 0.7039(8) 0.8231(5) 1.2577(4) 0.0715(19) Uani 1 1 d . . .
H4 H 0.6634 0.7927 1.3041 0.086 Uiso 1 1 calc R . .
C5 C 0.6668(7) 0.7699(5) 1.1819(4) 0.0615(17) Uani 1 1 d . . .
H5 H 0.6002 0.7019 1.1773 0.074 Uiso 1 1 calc R . .
C6 C 0.7237(6) 0.8119(4) 1.1094(3) 0.0439(13) Uani 1 1 d . . .
C7 C 0.6822(6) 0.7411(4) 1.0353(3) 0.0456(13) Uani 1 1 d . . .
H7 H 0.6093 0.6773 1.0393 0.055 Uiso 1 1 calc R . .
N1 N 0.7322(5) 0.7539(3) 0.9642(3) 0.0417(10) Uani 1 1 d . . .
C8 C 0.6801(6) 0.6715(4) 0.8998(3) 0.0417(12) Uani 1 1 d . . .
C9 C 0.5269(6) 0.6129(4) 0.8854(4) 0.0533(15) Uani 1 1 d . . .
H9 H 0.4542 0.6279 0.9195 0.064 Uiso 1 1 calc R . .
C10 C 0.4806(7) 0.5335(5) 0.8223(4) 0.0599(16) Uani 1 1 d . . .
H10 H 0.3784 0.4938 0.8146 0.072 Uiso 1 1 calc R . .
C11 C 0.5862(7) 0.5131(5) 0.7705(4) 0.0581(16) Uani 1 1 d . . .
H11 H 0.556 0.4584 0.7282 0.07 Uiso 1 1 calc R . .
C12 C 0.7377(7) 0.5737(4) 0.7809(3) 0.0489(14) Uani 1 1 d . . .
H12 H 0.8072 0.5605 0.7443 0.059 Uiso 1 1 calc R . .
C13 C 0.7875(6) 0.6537(4) 0.8447(3) 0.0423(12) Uani 1 1 d . . .
N2 N 0.9378(5) 0.7221(3) 0.8587(2) 0.0398(10) Uani 1 1 d . . .
S1 S 1.08132(15) 0.70253(11) 0.81415(8) 0.0432(3) Uani 1 1 d . . .
O2 O 1.2161(4) 0.7761(3) 0.8550(2) 0.0514(10) Uani 1 1 d . . .
O3 O 1.0922(4) 0.5889(3) 0.8072(2) 0.0536(10) Uani 1 1 d . . .
C14 C 1.0527(6) 0.7446(4) 0.7101(3) 0.0422(12) Uani 1 1 d . . .
C15 C 0.9211(6) 0.7832(4) 0.6840(3) 0.0488(14) Uani 1 1 d . . .
H15 H 0.8475 0.7876 0.7204 0.059 Uiso 1 1 calc R . .
C16 C 0.8960(7) 0.8161(5) 0.6029(4) 0.0588(16) Uani 1 1 d . . .
H16 H 0.8033 0.8385 0.5847 0.071 Uiso 1 1 calc R . .
C17 C 1.0064(7) 0.8156(5) 0.5505(4) 0.0579(16) Uani 1 1 d . . .
H17 H 0.9881 0.8381 0.4969 0.07 Uiso 1 1 calc R . .
C18 C 1.1478(7) 0.7818(4) 0.5755(3) 0.0475(13) Uani 1 1 d . . .
C19 C 1.2669(8) 0.7825(5) 0.5212(3) 0.0573(16) Uani 1 1 d . . .
C20 C 1.3945(8) 0.7389(5) 0.5460(4) 0.0644(17) Uani 1 1 d . . .
H20 H 1.4709 0.7385 0.5107 0.077 Uiso 1 1 calc R . .
C21 C 1.4122(7) 0.6945(5) 0.6241(4) 0.0632(17) Uani 1 1 d . . .
H21 H 1.4989 0.6635 0.6391 0.076 Uiso 1 1 calc R . .
C22 C 1.3046(6) 0.6961(4) 0.6780(3) 0.0520(14) Uani 1 1 d . . .
H22 H 1.3198 0.668 0.7299 0.062 Uiso 1 1 calc R . .
C23 C 1.1702(6) 0.7401(4) 0.6558(3) 0.0430(13) Uani 1 1 d . . .
N3 N 1.2424(7) 0.8260(5) 0.4420(3) 0.0736(16) Uani 1 1 d . . .
C24 C 1.2495(10) 0.9430(6) 0.4425(5) 0.104(3) Uani 1 1 d . . .
H24A H 1.3569 0.9804 0.4505 0.156 Uiso 1 1 calc R . .
H24B H 1.1964 0.9651 0.4869 0.156 Uiso 1 1 calc R . .
H24C H 1.1998 0.9609 0.3904 0.156 Uiso 1 1 calc R . .
C25 C 1.3315(11) 0.7919(7) 0.3790(4) 0.113(3) Uani 1 1 d . . .
H25A H 1.3205 0.7139 0.3771 0.169 Uiso 1 1 calc R . .
H25B H 1.4401 0.8253 0.3925 0.169 Uiso 1 1 calc R . .
H25C H 1.2929 0.8138 0.3257 0.169 Uiso 1 1 calc R . .
O4 O 1.1011(5) 0.7995(3) 1.0483(2) 0.0578(10) Uani 1 1 d . . .
S2 S 1.0501(2) 0.68088(14) 1.06488(11) 0.0520(5) Uani 0.8664(19) 1 d P A 1
C26 C 1.076(2) 0.6801(16) 1.1756(8) 0.087(5) Uani 0.8664(19) 1 d P A 1
H26A H 1.0142 0.7271 1.1983 0.13 Uiso 0.8664(19) 1 calc PR A 1
H26B H 1.1841 0.7056 1.1961 0.13 Uiso 0.8664(19) 1 calc PR A 1
H26C H 1.042 0.6072 1.1919 0.13 Uiso 0.8664(19) 1 calc PR A 1
C27 C 1.2084(11) 0.6171(11) 1.0450(7) 0.091(4) Uani 0.8664(19) 1 d P A 1
H27A H 1.3026 0.6541 1.0783 0.136 Uiso 0.8664(19) 1 calc PR A 1
H27B H 1.2224 0.6205 0.9873 0.136 Uiso 0.8664(19) 1 calc PR A 1
H27C H 1.1855 0.5422 1.0588 0.136 Uiso 0.8664(19) 1 calc PR A 1
S2B S 1.1754(14) 0.7203(9) 1.0997(7) 0.0520(5) Uani 0.1336(19) 1 d P A 2
C26B C 1.037(17) 0.662(12) 1.154(7) 0.087(5) Uani 0.1336(19) 1 d P A 2
H26D H 1.0766 0.6117 1.1896 0.13 Uiso 0.1336(19) 1 calc PR A 2
H26E H 0.9492 0.623 1.1162 0.13 Uiso 0.1336(19) 1 calc PR A 2
H26F H 1.0036 0.7166 1.1863 0.13 Uiso 0.1336(19) 1 calc PR A 2
C27B C 1.137(9) 0.608(8) 1.033(6) 0.091(4) Uani 0.1336(19) 1 d P A 2
H27D H 1.189 0.6239 0.9848 0.136 Uiso 0.1336(19) 1 calc PR A 2
H27E H 1.0258 0.5876 1.0168 0.136 Uiso 0.1336(19) 1 calc PR A 2
H27F H 1.1735 0.5492 1.0601 0.136 Uiso 0.1336(19) 1 calc PR A 2
O5 O 0.7936(5) 0.9376(4) 0.8358(2) 0.0733(13) Uani 1 1 d . . .
S3 S 0.6787(2) 1.00877(15) 0.82116(11) 0.0592(5) Uani 0.8664(19) 1 d P A 1
C28 C 0.5822(11) 1.0081(10) 0.9110(8) 0.075(3) Uani 0.8664(19) 1 d P A 1
H28A H 0.6528 1.048 0.9563 0.113 Uiso 0.8664(19) 1 calc PR A 1
H28B H 0.5483 0.9343 0.9253 0.113 Uiso 0.8664(19) 1 calc PR A 1
H28C H 0.4929 1.0418 0.9003 0.113 Uiso 0.8664(19) 1 calc PR A 1
C29 C 0.5328(11) 0.9337(18) 0.7528(12) 0.108(4) Uani 0.8664(19) 1 d P A 1
H29A H 0.4926 0.8661 0.7762 0.161 Uiso 0.8664(19) 1 calc PR A 1
H29B H 0.5732 0.9188 0.7019 0.161 Uiso 0.8664(19) 1 calc PR A 1
H29C H 0.4503 0.9736 0.7417 0.161 Uiso 0.8664(19) 1 calc PR A 1
S3B S 0.6049(14) 0.9002(10) 0.8317(8) 0.0592(5) Uani 0.1336(19) 1 d P A 2
C28B C 0.534(9) 0.969(8) 0.910(6) 0.075(3) Uani 0.1336(19) 1 d P A 2
H28D H 0.6122 0.9836 0.9581 0.113 Uiso 0.1336(19) 1 calc PR A 2
H28E H 0.4408 0.9239 0.9251 0.113 Uiso 0.1336(19) 1 calc PR A 2
H28F H 0.5111 1.036 0.8909 0.113 Uiso 0.1336(19) 1 calc PR A 2
C29B C 0.481(11) 0.936(14) 0.748(9) 0.108(4) Uani 0.1336(19) 1 d P A 2
H29D H 0.5159 0.9167 0.696 0.161 Uiso 0.1336(19) 1 calc PR A 2
H29E H 0.485 1.0135 0.7516 0.161 Uiso 0.1336(19) 1 calc PR A 2
H29F H 0.3756 0.8982 0.7493 0.161 Uiso 0.1336(19) 1 calc PR A 2
O6 O 0.6394(7) 0.6366(6) 0.4200(4) 0.118(2) Uani 1 1 d . . .
C30 C 0.7411(10) 0.5926(6) 0.4355(5) 0.074(2) Uani 1 1 d . . .
C31 C 0.8707(9) 0.5967(7) 0.3809(5) 0.104(3) Uani 1 1 d . . .
H31A H 0.9649 0.6422 0.4083 0.156 Uiso 1 1 calc R . .
H31B H 0.8408 0.6261 0.329 0.156 Uiso 1 1 calc R . .
H31C H 0.8886 0.5243 0.3706 0.156 Uiso 1 1 calc R . .
C32 C 0.7687(11) 0.5411(6) 0.5173(5) 0.111(3) Uani 1 1 d . . .
H32A H 0.6746 0.5307 0.5436 0.167 Uiso 1 1 calc R . .
H32B H 0.8517 0.588 0.5528 0.167 Uiso 1 1 calc R . .
H32C H 0.7972 0.4718 0.5075 0.167 Uiso 1 1 calc R . .
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 0 '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 0.006 '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'
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
O1 Cd1 N2 130.94(13) 2_777 .
O1 Cd1 O1 78.97(12) 2_777 .
N2 Cd1 O1 150.04(13) . .
O1 Cd1 N1 156.41(13) 2_777 .
N2 Cd1 N1 71.83(14) . .
O1 Cd1 N1 78.75(13) . .
O1 Cd1 O4 95.62(13) 2_777 .
N2 Cd1 O4 90.05(14) . .
O1 Cd1 O4 84.23(13) . .
N1 Cd1 O4 89.78(14) . .
O1 Cd1 O5 89.68(15) 2_777 .
N2 Cd1 O5 87.35(15) . .
O1 Cd1 O5 95.67(13) . .
N1 Cd1 O5 84.88(15) . .
O4 Cd1 O5 174.57(15) . .
C1 O1 Cd1 124.5(3) . 2_777
C1 O1 Cd1 123.8(3) . .
Cd1 O1 Cd1 101.03(12) 2_777 .
O1 C1 C2 120.5(5) . .
O1 C1 C6 122.8(5) . .
C2 C1 C6 116.8(5) . .
C3 C2 C1 122.6(6) . .
C3 C2 H2 118.7 . .
C1 C2 H2 118.7 . .
C2 C3 C4 120.7(6) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 118.2(5) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
C4 C5 C6 123.5(6) . .
C4 C5 H5 118.2 . .
C6 C5 H5 118.2 . .
C5 C6 C1 118.2(5) . .
C5 C6 C7 116.2(5) . .
C1 C6 C7 125.5(5) . .
N1 C7 C6 128.6(5) . .
N1 C7 H7 115.7 . .
C6 C7 H7 115.7 . .
C7 N1 C8 119.5(4) . .
C7 N1 Cd1 124.3(4) . .
C8 N1 Cd1 113.5(3) . .
C9 C8 C13 119.1(5) . .
C9 C8 N1 123.1(5) . .
C13 C8 N1 117.6(4) . .
C10 C9 C8 121.5(6) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C9 C10 C11 119.5(6) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C10 C11 C12 120.3(5) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C13 C12 C11 121.2(5) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C8 118.2(5) . .
C12 C13 N2 125.4(5) . .
C8 C13 N2 116.4(4) . .
C13 N2 S1 123.8(3) . .
C13 N2 Cd1 115.8(3) . .
S1 N2 Cd1 120.2(2) . .
O2 S1 O3 116.5(2) . .
O2 S1 N2 106.7(2) . .
O3 S1 N2 112.9(2) . .
O2 S1 C14 106.2(2) . .
O3 S1 C14 106.4(2) . .
N2 S1 C14 107.7(2) . .
C15 C14 C23 120.8(5) . .
C15 C14 S1 119.4(4) . .
C23 C14 S1 119.8(4) . .
C14 C15 C16 120.4(5) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 120.4(5) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 121.6(5) . .
C16 C17 H17 119.2 . .
C18 C17 H17 119.2 . .
C17 C18 C23 118.8(5) . .
C17 C18 C19 122.2(5) . .
C23 C18 C19 118.9(5) . .
C20 C19 N3 122.9(5) . .
C20 C19 C18 119.4(5) . .
N3 C19 C18 117.7(6) . .
C19 C20 C21 121.0(5) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C22 C21 C20 121.0(6) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 C23 120.6(5) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C22 C23 C18 119.0(5) . .
C22 C23 C14 123.2(5) . .
C18 C23 C14 117.8(5) . .
C19 N3 C24 115.9(5) . .
C19 N3 C25 115.9(5) . .
C24 N3 C25 110.4(6) . .
N3 C24 H24A 109.5 . .
N3 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N3 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N3 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
S2 O4 S2B 46.1(5) . .
S2 O4 Cd1 119.3(2) . .
S2B O4 Cd1 162.8(5) . .
O4 S2 C27 105.9(5) . .
O4 S2 C26 103.8(6) . .
C27 S2 C26 98.1(7) . .
O4 S2B C26B 105(5) . .
O4 S2B C27B 101(3) . .
C26B S2B C27B 90(6) . .
S2B C26B H26D 109.5 . .
S2B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
S2B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
S2B C27B H27D 109.5 . .
S2B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
S2B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
S3 O5 S3B 54.0(4) . .
S3 O5 Cd1 142.7(3) . .
S3B O5 Cd1 119.4(5) . .
O5 S3 C29 104.3(7) . .
O5 S3 C28 106.5(5) . .
C29 S3 C28 100.1(7) . .
O5 S3B C28B 111(3) . .
O5 S3B C29B 120(5) . .
C28B S3B C29B 97(6) . .
S3B C28B H28D 109.5 . .
S3B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
S3B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
S3B C29B H29D 109.5 . .
S3B C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
S3B C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
O6 C30 C31 121.8(7) . .
O6 C30 C32 122.6(8) . .
C31 C30 C32 115.0(7) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.215(3) 2_777
Cd1 N2 2.271(4) .
Cd1 O1 2.310(3) .
Cd1 N1 2.322(4) .
Cd1 O4 2.350(4) .
Cd1 O5 2.371(4) .
O1 C1 1.330(5) .
O1 Cd1 2.215(3) 2_777
C1 C2 1.401(7) .
C1 C6 1.424(7) .
C2 C3 1.372(7) .
C2 H2 0.93 .
C3 C4 1.382(8) .
C3 H3 0.93 .
C4 C5 1.352(8) .
C4 H4 0.93 .
C5 C6 1.408(7) .
C5 H5 0.93 .
C6 C7 1.436(7) .
C7 N1 1.284(6) .
C7 H7 0.93 .
N1 C8 1.413(6) .
C8 C9 1.390(7) .
C8 C13 1.411(7) .
C9 C10 1.369(8) .
C9 H9 0.93 .
C10 C11 1.371(8) .
C10 H10 0.93 .
C11 C12 1.386(7) .
C11 H11 0.93 .
C12 C13 1.385(7) .
C12 H12 0.93 .
C13 N2 1.416(6) .
N2 S1 1.574(4) .
S1 O2 1.429(4) .
S1 O3 1.445(4) .
S1 C14 1.791(5) .
C14 C15 1.364(7) .
C14 C23 1.436(7) .
C15 C16 1.399(7) .
C15 H15 0.93 .
C16 C17 1.359(8) .
C16 H16 0.93 .
C17 C18 1.406(8) .
C17 H17 0.93 .
C18 C23 1.428(7) .
C18 C19 1.439(7) .
C19 C20 1.363(8) .
C19 N3 1.423(7) .
C20 C21 1.405(8) .
C20 H20 0.93 .
C21 C22 1.360(7) .
C21 H21 0.93 .
C22 C23 1.410(7) .
C22 H22 0.93 .
N3 C24 1.454(8) .
N3 C25 1.455(8) .
C24 H24A 0.96 .
C24 H24B 0.96 .
C24 H24C 0.96 .
C25 H25A 0.96 .
C25 H25B 0.96 .
C25 H25C 0.96 .
O4 S2 1.508(4) .
O4 S2B 1.511(11) .
S2 C27 1.782(9) .
S2 C26 1.784(13) .
C26 H26A 0.96 .
C26 H26B 0.96 .
C26 H26C 0.96 .
C27 H27A 0.96 .
C27 H27B 0.96 .
C27 H27C 0.96 .
S2B C26B 1.65(15) .
S2B C27B 1.70(10) .
C26B H26D 0.96 .
C26B H26E 0.96 .
C26B H26F 0.96 .
C27B H27D 0.96 .
C27B H27E 0.96 .
C27B H27F 0.96 .
O5 S3 1.473(4) .
O5 S3B 1.623(12) .
S3 C29 1.699(14) .
S3 C28 1.766(11) .
C28 H28A 0.96 .
C28 H28B 0.96 .
C28 H28C 0.96 .
C29 H29A 0.96 .
C29 H29B 0.96 .
C29 H29C 0.96 .
S3B C28B 1.74(10) .
S3B C29B 1.77(12) .
C28B H28D 0.96 .
C28B H28E 0.96 .
C28B H28F 0.96 .
C29B H29D 0.96 .
C29B H29E 0.96 .
C29B H29F 0.96 .
O6 C30 1.144(8) .
C30 C31 1.512(10) .
C30 C32 1.512(9) .
C31 H31A 0.96 .
C31 H31B 0.96 .
C31 H31C 0.96 .
C32 H32A 0.96 .
C32 H32B 0.96 .
C32 H32C 0.96 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Cd1 O1 C1 -145.5(4) 2_777 .
N2 Cd1 O1 C1 31.4(5) . .
N1 Cd1 O1 C1 42.3(4) . .
O4 Cd1 O1 C1 -48.6(4) . .
O5 Cd1 O1 C1 125.9(4) . .
O1 Cd1 O1 Cd1 0 2_777 2_777
N2 Cd1 O1 Cd1 176.9(2) . 2_777
N1 Cd1 O1 Cd1 -172.18(16) . 2_777
O4 Cd1 O1 Cd1 96.89(14) . 2_777
O5 Cd1 O1 Cd1 -88.57(15) . 2_777
Cd1 O1 C1 C2 4.8(6) 2_777 .
Cd1 O1 C1 C2 142.4(4) . .
Cd1 O1 C1 C6 -176.5(3) 2_777 .
Cd1 O1 C1 C6 -38.9(6) . .
O1 C1 C2 C3 178.3(5) . .
C6 C1 C2 C3 -0.5(8) . .
C1 C2 C3 C4 -1.2(9) . .
C2 C3 C4 C5 1.7(10) . .
C3 C4 C5 C6 -0.4(10) . .
C4 C5 C6 C1 -1.3(9) . .
C4 C5 C6 C7 175.4(6) . .
O1 C1 C6 C5 -177.1(5) . .
C2 C1 C6 C5 1.7(7) . .
O1 C1 C6 C7 6.6(8) . .
C2 C1 C6 C7 -174.7(5) . .
C5 C6 C7 N1 -171.4(5) . .
C1 C6 C7 N1 5.1(9) . .
C6 C7 N1 C8 177.5(5) . .
C6 C7 N1 Cd1 17.5(8) . .
O1 Cd1 N1 C7 -51.0(6) 2_777 .
N2 Cd1 N1 C7 142.8(4) . .
O1 Cd1 N1 C7 -31.5(4) . .
O4 Cd1 N1 C7 52.7(4) . .
O5 Cd1 N1 C7 -128.3(4) . .
O1 Cd1 N1 C8 147.9(3) 2_777 .
N2 Cd1 N1 C8 -18.4(3) . .
O1 Cd1 N1 C8 167.4(3) . .
O4 Cd1 N1 C8 -108.5(3) . .
O5 Cd1 N1 C8 70.5(3) . .
C7 N1 C8 C9 39.1(7) . .
Cd1 N1 C8 C9 -158.8(4) . .
C7 N1 C8 C13 -145.1(5) . .
Cd1 N1 C8 C13 17.0(6) . .
C13 C8 C9 C10 4.2(8) . .
N1 C8 C9 C10 179.9(5) . .
C8 C9 C10 C11 -1.8(9) . .
C9 C10 C11 C12 -1.2(9) . .
C10 C11 C12 C13 1.9(8) . .
C11 C12 C13 C8 0.5(8) . .
C11 C12 C13 N2 -177.8(5) . .
C9 C8 C13 C12 -3.5(7) . .
N1 C8 C13 C12 -179.4(5) . .
C9 C8 C13 N2 175.0(5) . .
N1 C8 C13 N2 -1.0(7) . .
C12 C13 N2 S1 -12.3(7) . .
C8 C13 N2 S1 169.4(4) . .
C12 C13 N2 Cd1 162.1(4) . .
C8 C13 N2 Cd1 -16.2(6) . .
O1 Cd1 N2 C13 -154.4(3) 2_777 .
O1 Cd1 N2 C13 29.6(5) . .
N1 Cd1 N2 C13 18.3(3) . .
O4 Cd1 N2 C13 108.1(3) . .
O5 Cd1 N2 C13 -67.2(3) . .
O1 Cd1 N2 S1 20.2(3) 2_777 .
O1 Cd1 N2 S1 -155.8(2) . .
N1 Cd1 N2 S1 -167.1(3) . .
O4 Cd1 N2 S1 -77.3(3) . .
O5 Cd1 N2 S1 107.5(3) . .
C13 N2 S1 O2 -170.0(4) . .
Cd1 N2 S1 O2 15.8(3) . .
C13 N2 S1 O3 -40.8(5) . .
Cd1 N2 S1 O3 145.0(2) . .
C13 N2 S1 C14 76.3(4) . .
Cd1 N2 S1 C14 -97.9(3) . .
O2 S1 C14 C15 -115.0(4) . .
O3 S1 C14 C15 120.3(4) . .
N2 S1 C14 C15 -1.0(5) . .
O2 S1 C14 C23 63.3(5) . .
O3 S1 C14 C23 -61.4(5) . .
N2 S1 C14 C23 177.3(4) . .
C23 C14 C15 C16 1.9(8) . .
S1 C14 C15 C16 -179.8(4) . .
C14 C15 C16 C17 -3.5(9) . .
C15 C16 C17 C18 0.3(9) . .
C16 C17 C18 C23 4.3(9) . .
C16 C17 C18 C19 -178.9(6) . .
C17 C18 C19 C20 -173.6(6) . .
C23 C18 C19 C20 3.1(8) . .
C17 C18 C19 N3 4.2(9) . .
C23 C18 C19 N3 -179.1(5) . .
N3 C19 C20 C21 -178.5(6) . .
C18 C19 C20 C21 -0.8(9) . .
C19 C20 C21 C22 -1.6(10) . .
C20 C21 C22 C23 1.6(9) . .
C21 C22 C23 C18 0.7(8) . .
C21 C22 C23 C14 -179.8(5) . .
C17 C18 C23 C22 173.8(5) . .
C19 C18 C23 C22 -3.1(8) . .
C17 C18 C23 C14 -5.7(8) . .
C19 C18 C23 C14 177.5(5) . .
C15 C14 C23 C22 -176.8(5) . .
S1 C14 C23 C22 5.0(7) . .
C15 C14 C23 C18 2.7(8) . .
S1 C14 C23 C18 -175.6(4) . .
C20 C19 N3 C24 -113.2(7) . .
C18 C19 N3 C24 69.0(8) . .
C20 C19 N3 C25 18.7(9) . .
C18 C19 N3 C25 -159.1(6) . .
O1 Cd1 O4 S2 -172.9(2) 2_777 .
N2 Cd1 O4 S2 -41.8(3) . .
O1 Cd1 O4 S2 108.8(3) . .
N1 Cd1 O4 S2 30.1(3) . .
O1 Cd1 O4 S2B -143.8(17) 2_777 .
N2 Cd1 O4 S2B -12.6(17) . .
O1 Cd1 O4 S2B 137.9(17) . .
N1 Cd1 O4 S2B 59.2(17) . .
S2B O4 S2 C27 -50.6(7) . .
Cd1 O4 S2 C27 117.8(4) . .
S2B O4 S2 C26 52.1(9) . .
Cd1 O4 S2 C26 -139.4(7) . .
S2 O4 S2B C26B -48(5) . .
Cd1 O4 S2B C26B -84(5) . .
S2 O4 S2B C27B 44(3) . .
Cd1 O4 S2B C27B 8(4) . .
O1 Cd1 O5 S3 -76.0(5) 2_777 .
N2 Cd1 O5 S3 153.0(5) . .
O1 Cd1 O5 S3 2.9(5) . .
N1 Cd1 O5 S3 81.1(5) . .
O1 Cd1 O5 S3B -144.1(6) 2_777 .
N2 Cd1 O5 S3B 84.9(6) . .
O1 Cd1 O5 S3B -65.2(6) . .
N1 Cd1 O5 S3B 12.9(6) . .
S3B O5 S3 C29 -43.2(9) . .
Cd1 O5 S3 C29 -136.0(8) . .
S3B O5 S3 C28 62.1(7) . .
Cd1 O5 S3 C28 -30.7(6) . .
S3 O5 S3B C28B -62(4) . .
Cd1 O5 S3B C28B 74(4) . .
S3 O5 S3B C29B 49(6) . .
Cd1 O5 S3B C29B -175(6) . .
