#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:25:29 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/49/7044945.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_7044945
loop_
_publ_author_name
'Vasylevskyi, Serhii I.'
'Regeta, Khrystyna'
'Ruggi, Albert'
'Petoud, Stéphane'
'Piguet, Claude'
'Fromm, Katharina M.'
_publ_section_title
;
 cis- and trans-9,10-di(1H-imidazol-1-yl)-anthracene based coordination
 polymers of ZnII and CdII: synthesis, crystal
 structures and luminescence properties.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              596
_journal_page_last               607
_journal_paper_doi               10.1039/c7dt03758a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C54 H42 Cd N8 O6 S2, 2(C2 H4 O), 2(C2 H4 O), 2(C H4 O)'
_chemical_formula_sum            'C64 H66 Cd N8 O12 S2'
_chemical_formula_weight         1315.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6432(3)
_cell_length_b                   13.3880(4)
_cell_length_c                   21.5624(6)
_cell_measurement_reflns_used    33328
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      1.52
_cell_volume                     3071.57(15)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37774
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.168
_diffrn_reflns_theta_max         25.168
_diffrn_reflns_theta_min         1.791
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;

STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       'hegonal plate'
_exptl_crystal_F_000             1364
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.909
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5455
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0583
_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)+(0.0670P)²+9.6200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4506
_reflns_number_total             5455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03758a2.cif
_cod_data_source_block           sv-2-33
_cod_depositor_comments
'Adding full bibliography for 7044942--7044947.cif.'
_cod_database_code               7044945
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.500000 0.000000 0.500000 0.03087(15) Uani 1 2 d S . P . .
S1 S 0.67137(15) 0.17380(14) 0.40802(7) 0.0687(4) Uani 1 1 d . . . . .
O1 O 0.6083(4) 0.1323(3) 0.46050(17) 0.0626(10) Uani 1 1 d . . . . .
O2 O 0.7983(4) 0.1373(7) 0.4045(3) 0.136(3) Uani 1 1 d . . . . .
O3 O 0.5984(4) 0.1625(4) 0.3509(2) 0.0825(14) Uani 1 1 d . . . . .
N1 N 0.4562(3) 0.0991(3) 0.58496(16) 0.0358(8) Uani 1 1 d . . . . .
N2 N 0.8135(3) 0.4484(3) 0.95054(15) 0.0351(8) Uani 1 1 d . . . . .
N3 N 0.4827(3) 0.1884(3) 0.66969(16) 0.0359(8) Uani 1 1 d . . . . .
N4 N 0.6839(3) 0.3784(3) 0.88306(16) 0.0347(8) Uani 1 1 d . . . . .
C1 C 0.5367(4) 0.1277(3) 0.6284(2) 0.0394(10) Uani 1 1 d . . . . .
H1 H 0.620693 0.108454 0.630379 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3442(4) 0.1442(4) 0.5992(2) 0.0437(11) Uani 1 1 d . . . . .
H2 H 0.269163 0.137320 0.576655 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3599(4) 0.2000(4) 0.6509(2) 0.0479(12) Uani 1 1 d . . . . .
H3 H 0.299367 0.238555 0.670040 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5410(4) 0.2341(3) 0.72337(19) 0.0337(9) Uani 1 1 d . . . . .
C5 C 0.5861(4) 0.3317(3) 0.71752(19) 0.0336(9) Uani 1 1 d . . . . .
C6 C 0.5839(4) 0.3844(4) 0.6606(2) 0.0424(11) Uani 1 1 d . . . . .
H6 H 0.552464 0.353394 0.624859 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6270(5) 0.4795(4) 0.6574(2) 0.0486(12) Uani 1 1 d . . . . .
H7 H 0.625978 0.512833 0.619569 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6734(5) 0.5283(4) 0.7113(2) 0.0473(12) Uani 1 1 d . . . . .
H8 H 0.701637 0.593831 0.708579 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6772(4) 0.4812(3) 0.7665(2) 0.0406(10) Uani 1 1 d . . . . .
H9 H 0.707494 0.514946 0.801470 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6357(4) 0.3805(3) 0.77211(19) 0.0341(9) Uani 1 1 d . . . . .
C11 C 0.6375(4) 0.3279(3) 0.82789(19) 0.0336(9) Uani 1 1 d . . . . .
C12 C 0.5950(4) 0.2303(3) 0.8335(2) 0.0354(9) Uani 1 1 d . . . . .
C13 C 0.5993(5) 0.1761(4) 0.8903(2) 0.0459(11) Uani 1 1 d . . . . .
H13 H 0.632131 0.206371 0.925999 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5563(5) 0.0812(4) 0.8932(3) 0.0548(13) Uani 1 1 d . . . . .
H14 H 0.560578 0.046827 0.930628 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5049(5) 0.0334(4) 0.8396(3) 0.0506(12) Uani 1 1 d . . . . .
H15 H 0.475063 -0.031673 0.842302 0.061 Uiso 1 1 calc R U . . .
C16 C 0.4989(4) 0.0816(3) 0.7848(2) 0.0433(11) Uani 1 1 d . . . . .
H16 H 0.464773 0.049266 0.750141 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5442(4) 0.1817(3) 0.7790(2) 0.0354(9) Uani 1 1 d . . . . .
C18 C 0.8052(4) 0.3935(3) 0.90004(19) 0.0349(9) Uani 1 1 d . . . . .
H18 H 0.873540 0.368536 0.878922 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6107(4) 0.4267(4) 0.92536(19) 0.0387(10) Uani 1 1 d . . . . .
H19 H 0.523349 0.429261 0.925546 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6918(4) 0.4696(4) 0.9667(2) 0.0384(10) Uani 1 1 d . . . . .
H20 H 0.669010 0.507586 1.000753 0.046 Uiso 1 1 calc R U . . .
C24A C 0.7058(11) 0.4578(11) 0.3844(5) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H24A H 0.697725 0.504514 0.352631 0.082 Uiso 0.500(4) 1 calc R U P A 1
C25A C 0.6845(11) 0.3600(11) 0.3716(6) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H25A H 0.681646 0.330178 0.332691 0.082 Uiso 0.500(4) 1 calc R U P A 1
C26A C 0.7334(11) 0.3206(11) 0.4760(5) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H26A H 0.762518 0.267757 0.500372 0.082 Uiso 0.500(4) 1 calc R U P A 1
C27A C 0.7594(11) 0.4197(11) 0.4872(6) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H27A H 0.790456 0.443730 0.524985 0.082 Uiso 0.500(4) 1 calc R U P A 1
C28A C 0.7710(12) 0.5973(10) 0.4532(5) 0.0687(4) Uani 0.500(4) 1 d . . P A 1
H28A H 0.770951 0.639531 0.417194 0.103 Uiso 0.500(4) 1 calc R U P A 1
H28B H 0.853366 0.597095 0.472370 0.103 Uiso 0.500(4) 1 calc R U P A 1
H28C H 0.711269 0.622032 0.482065 0.103 Uiso 0.500(4) 1 calc R U P A 1
C24B C 0.7472(4) 0.3872(4) 0.4106(2) 0.0687(4) Uani 0.500(4) 1 d G . P A 2
H24B H 0.810129 0.372791 0.382775 0.082 Uiso 0.500(4) 1 calc R U P A 2
C23 C 0.7330(5) 0.4840(3) 0.4326(2) 0.0687(4) Uani 1 1 d G . . . .
H23 H 0.786448 0.534357 0.419600 0.082 Uiso 0.500(4) 1 calc R U P A 2
C27B C 0.6388(6) 0.5056(4) 0.4742(3) 0.0687(4) Uani 0.500(4) 1 d G . P A 2
C26B C 0.5589(5) 0.4303(5) 0.4936(3) 0.0687(4) Uani 0.500(4) 1 d DG . P A 2
H26B H 0.495932 0.444747 0.521436 0.082 Uiso 0.500(4) 1 calc R U P A 2
C25B C 0.5731(5) 0.3335(4) 0.4716(3) 0.0687(4) Uani 0.500(4) 1 d G . P A 2
H25B H 0.519611 0.283181 0.484612 0.082 Uiso 0.500(4) 1 calc R U P A 2
C22 C 0.6672(5) 0.3120(3) 0.4300(2) 0.0687(4) Uani 1 1 d G . . . .
C28B C 0.6236(11) 0.6230(10) 0.4933(5) 0.0687(4) Uani 0.500(4) 1 d . . P A 2
H28D H 0.678317 0.637790 0.528064 0.103 Uiso 0.500(4) 1 calc R U P A 2
H28E H 0.538095 0.635738 0.504123 0.103 Uiso 0.500(4) 1 calc R U P A 2
H28F H 0.645258 0.664392 0.458775 0.103 Uiso 0.500(4) 1 calc R U P A 2
O4 O 0.7541(9) 0.1056(5) 0.2487(4) 0.147(3) Uani 1 1 d . . . . .
H4 H 0.702611 0.119641 0.274977 0.221 Uiso 1 1 calc R U . . .
C21 C 0.8236(9) 0.0204(7) 0.2681(7) 0.142(5) Uani 1 1 d . . . . .
H21A H 0.877788 -0.000267 0.235561 0.214 Uiso 1 1 calc R U . . .
H21B H 0.766799 -0.032889 0.277561 0.214 Uiso 1 1 calc R U . . .
H21C H 0.873386 0.036590 0.304484 0.214 Uiso 1 1 calc R U . . .
O5A O 0.5413(9) 0.2097(7) 0.0957(5) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
O6A O 0.3175(10) 0.2959(8) 0.1370(6) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
C29A C 0.4586(12) 0.2578(11) 0.0559(7) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
H29A H 0.463566 0.228074 0.015014 0.092 Uiso 0.500(4) 1 calc R U P A 1
H29B H 0.483110 0.327384 0.052560 0.092 Uiso 0.500(4) 1 calc R U P A 1
C30A C 0.3280(13) 0.2524(12) 0.0766(7) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
H30A H 0.273395 0.287685 0.047334 0.092 Uiso 0.500(4) 1 calc R U P A 1
H30B H 0.301293 0.183181 0.077751 0.092 Uiso 0.500(4) 1 calc R U P A 1
C31A C 0.4017(14) 0.2462(12) 0.1797(7) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
H31A H 0.376532 0.176854 0.183579 0.092 Uiso 0.500(4) 1 calc R U P A 1
H31B H 0.396422 0.277125 0.220197 0.092 Uiso 0.500(4) 1 calc R U P A 1
C32A C 0.5426(16) 0.2511(15) 0.1573(9) 0.0770(15) Uani 0.500(4) 1 d . . P A 1
H32A H 0.572075 0.319680 0.156814 0.092 Uiso 0.500(4) 1 calc R U P A 1
H32B H 0.597410 0.212566 0.184780 0.092 Uiso 0.500(4) 1 calc R U P A 1
O5B O 0.5702(11) 0.2351(9) 0.1419(7) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
O6B O 0.3259(10) 0.2984(8) 0.1767(6) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
C29B C 0.4979(13) 0.3017(11) 0.1071(8) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
H29C H 0.514192 0.292140 0.063449 0.099 Uiso 0.500(4) 1 calc R U P A 2
H29D H 0.521930 0.369419 0.118094 0.099 Uiso 0.500(4) 1 calc R U P A 2
C30B C 0.3582(16) 0.2879(13) 0.1178(10) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
H30C H 0.311814 0.336212 0.092738 0.099 Uiso 0.500(4) 1 calc R U P A 2
H30D H 0.333542 0.221822 0.103700 0.099 Uiso 0.500(4) 1 calc R U P A 2
C31B C 0.3984(14) 0.2359(12) 0.2164(9) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
H31C H 0.379797 0.166412 0.207326 0.099 Uiso 0.500(4) 1 calc R U P A 2
H31D H 0.378075 0.248845 0.259243 0.099 Uiso 0.500(4) 1 calc R U P A 2
C32B C 0.5330(13) 0.2558(11) 0.2069(8) 0.0828(18) Uani 0.500(4) 1 d . . P A 2
H32C H 0.582861 0.214567 0.235038 0.099 Uiso 0.500(4) 1 calc R U P A 2
H32D H 0.550808 0.325176 0.216674 0.099 Uiso 0.500(4) 1 calc R U P A 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'
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'
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 O1 180.0 3_656 .
O1 Cd1 N1 92.07(13) 3_656 .
O1 Cd1 N1 87.94(13) . .
O1 Cd1 N1 87.93(13) 3_656 3_656
O1 Cd1 N1 92.06(13) . 3_656
N1 Cd1 N1 180.0 . 3_656
O1 Cd1 N2 88.22(14) 3_656 4_565
O1 Cd1 N2 91.78(14) . 4_565
N1 Cd1 N2 90.40(12) . 4_565
N1 Cd1 N2 89.60(12) 3_656 4_565
O1 Cd1 N2 91.78(14) 3_656 2_646
O1 Cd1 N2 88.22(14) . 2_646
N1 Cd1 N2 89.60(12) . 2_646
N1 Cd1 N2 90.40(12) 3_656 2_646
N2 Cd1 N2 180.00(15) 4_565 2_646
O2 S1 O1 111.5(3) . .
O2 S1 O3 113.8(4) . .
O1 S1 O3 112.1(3) . .
O2 S1 C22 111.7(4) . .
O1 S1 C22 99.4(2) . .
O3 S1 C22 107.3(3) . .
S1 O1 Cd1 147.0(3) . .
C1 N1 C2 105.4(4) . .
C1 N1 Cd1 126.2(3) . .
C2 N1 Cd1 128.3(3) . .
C18 N2 C20 106.2(3) . .
C18 N2 Cd1 125.7(3) . 2_656
C20 N2 Cd1 128.1(3) . 2_656
C1 N3 C3 107.1(4) . .
C1 N3 C4 127.4(4) . .
C3 N3 C4 125.5(4) . .
C18 N4 C19 107.7(3) . .
C18 N4 C11 126.9(4) . .
C19 N4 C11 125.3(4) . .
N1 C1 N3 111.5(4) . .
N1 C1 H1 124.2 . .
N3 C1 H1 124.2 . .
C3 C2 N1 109.7(4) . .
C3 C2 H2 125.2 . .
N1 C2 H2 125.2 . .
C2 C3 N3 106.3(4) . .
C2 C3 H3 126.9 . .
N3 C3 H3 126.9 . .
C17 C4 C5 123.3(4) . .
C17 C4 N3 118.7(4) . .
C5 C4 N3 117.9(4) . .
C4 C5 C6 123.0(4) . .
C4 C5 C10 118.1(4) . .
C6 C5 C10 118.8(4) . .
C7 C6 C5 120.9(4) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C8 120.4(5) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 120.9(5) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C8 C9 C10 121.0(4) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C11 C10 C9 123.7(4) . .
C11 C10 C5 118.3(4) . .
C9 C10 C5 118.0(4) . .
C12 C11 C10 123.6(4) . .
C12 C11 N4 118.3(4) . .
C10 C11 N4 118.1(4) . .
C11 C12 C13 123.4(4) . .
C11 C12 C17 118.1(4) . .
C13 C12 C17 118.5(4) . .
C14 C13 C12 120.9(5) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 120.7(5) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C16 C15 C14 120.5(5) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 121.2(5) . .
C15 C16 H16 119.4 . .
C17 C16 H16 119.4 . .
C4 C17 C16 123.3(4) . .
C4 C17 C12 118.5(4) . .
C16 C17 C12 118.2(4) . .
N2 C18 N4 110.8(4) . .
N2 C18 H18 124.6 . .
N4 C18 H18 124.6 . .
C20 C19 N4 105.9(4) . .
C20 C19 H19 127.1 . .
N4 C19 H19 127.1 . .
C19 C20 N2 109.5(4) . .
C19 C20 H20 125.2 . .
N2 C20 H20 125.2 . .
C23 C24A C25A 121.7(11) . .
C23 C24A H24A 119.2 . .
C25A C24A H24A 119.2 . .
C24A C25A C22 106.3(11) . .
C24A C25A H25A 126.9 . .
C22 C25A H25A 126.9 . .
C22 C26A C27A 110.3(11) . .
C22 C26A H26A 124.8 . .
C27A C26A H26A 124.8 . .
C26A C27A C23 112.9(10) . .
C26A C27A H27A 123.6 . .
C23 C27A H27A 123.6 . .
C23 C28A H28A 109.5 . .
C23 C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
C23 C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C23 C24B C22 120.0 . .
C23 C24B H24B 120.0 . .
C22 C24B H24B 120.0 . .
C27B C23 C24B 120.0 . .
C24A C23 C27A 126.3(10) . .
C24A C23 C28A 126.6(9) . .
C27A C23 C28A 106.5(7) . .
C27B C23 H23 120.0 . .
C24B C23 H23 120.0 . .
C23 C27B C26B 120.0 . .
C23 C27B C28B 116.1(5) . .
C26B C27B C28B 123.8(5) . .
C25B C26B C27B 120.0 . .
C25B C26B H26B 120.0 . .
C27B C26B H26B 120.0 . .
C26B C25B C22 120.0 . .
C26B C25B H25B 120.0 . .
C22 C25B H25B 120.0 . .
C25B C22 C24B 120.0 . .
C26A C22 C25A 126.5(8) . .
C26A C22 S1 106.3(8) . .
C25B C22 S1 112.5(3) . .
C24B C22 S1 127.5(3) . .
C25A C22 S1 102.3(7) . .
C27B C28B H28D 109.5 . .
C27B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
C27B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C21 O4 H4 109.5 . .
O4 C21 H21A 109.5 . .
O4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C29A O5A C32A 112.8(11) . .
C31A O6A C30A 109.5(11) . .
O5A C29A C30A 112.5(12) . .
O5A C29A H29A 109.1 . .
C30A C29A H29A 109.1 . .
O5A C29A H29B 109.1 . .
C30A C29A H29B 109.1 . .
H29A C29A H29B 107.8 . .
O6A C30A C29A 110.5(14) . .
O6A C30A H30A 109.6 . .
C29A C30A H30A 109.6 . .
O6A C30A H30B 109.6 . .
C29A C30A H30B 109.6 . .
H30A C30A H30B 108.1 . .
O6A C31A C32A 111.5(13) . .
O6A C31A H31A 109.3 . .
C32A C31A H31A 109.3 . .
O6A C31A H31B 109.3 . .
C32A C31A H31B 109.3 . .
H31A C31A H31B 108.0 . .
O5A C32A C31A 106.0(15) . .
O5A C32A H32A 110.5 . .
C31A C32A H32A 110.5 . .
O5A C32A H32B 110.5 . .
C31A C32A H32B 110.5 . .
H32A C32A H32B 108.7 . .
C29B O5B C32B 103.3(11) . .
C30B O6B C31B 111.4(12) . .
O5B C29B C30B 111.9(13) . .
O5B C29B H29C 109.2 . .
C30B C29B H29C 109.2 . .
O5B C29B H29D 109.2 . .
C30B C29B H29D 109.2 . .
H29C C29B H29D 107.9 . .
O6B C30B C29B 114.1(16) . .
O6B C30B H30C 108.7 . .
C29B C30B H30C 108.7 . .
O6B C30B H30D 108.7 . .
C29B C30B H30D 108.7 . .
H30C C30B H30D 107.6 . .
O6B C31B C32B 109.0(13) . .
O6B C31B H31C 109.9 . .
C32B C31B H31C 109.9 . .
O6B C31B H31D 109.9 . .
C32B C31B H31D 109.9 . .
H31C C31B H31D 108.3 . .
C31B C32B O5B 112.2(14) . .
C31B C32B H32C 109.2 . .
O5B C32B H32C 109.2 . .
C31B C32B H32D 109.2 . .
O5B C32B H32D 109.2 . .
H32C C32B H32D 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.289(3) 3_656
Cd1 O1 2.289(3) .
Cd1 N1 2.318(3) .
Cd1 N1 2.318(3) 3_656
Cd1 N2 2.335(3) 4_565
Cd1 N2 2.335(3) 2_646
S1 O2 1.440(6) .
S1 O1 1.441(4) .
S1 O3 1.447(4) .
S1 C22 1.911(5) .
N1 C1 1.312(5) .
N1 C2 1.378(6) .
N2 C18 1.315(5) .
N2 C20 1.379(6) .
N3 C1 1.345(6) .
N3 C3 1.367(6) .
N3 C4 1.437(5) .
N4 C18 1.348(5) .
N4 C19 1.375(5) .
N4 C11 1.445(5) .
C1 H1 0.9300 .
C2 C3 1.349(6) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C17 1.389(6) .
C4 C5 1.399(6) .
C5 C6 1.416(6) .
C5 C10 1.436(6) .
C6 C7 1.356(7) .
C6 H6 0.9300 .
C7 C8 1.410(7) .
C7 H7 0.9300 .
C8 C9 1.347(7) .
C8 H8 0.9300 .
C9 C10 1.424(6) .
C9 H9 0.9300 .
C10 C11 1.394(6) .
C11 C12 1.389(6) .
C12 C13 1.423(6) .
C12 C17 1.439(6) .
C13 C14 1.352(7) .
C13 H13 0.9300 .
C14 C15 1.419(8) .
C14 H14 0.9300 .
C15 C16 1.346(7) .
C15 H15 0.9300 .
C16 C17 1.430(6) .
C16 H16 0.9300 .
C18 H18 0.9300 .
C19 C20 1.355(6) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C24A C23 1.128(13) .
C24A C25A 1.356(19) .
C24A H24A 0.9300 .
C25A C22 1.430(12) .
C25A H25A 0.9300 .
C26A C22 1.207(12) .
C26A C27A 1.376(19) .
C26A H26A 0.9300 .
C27A C23 1.479(12) .
C27A H27A 0.9300 .
C28A C23 1.628(14) .
C28A H28A 0.9600 .
C28A H28B 0.9600 .
C28A H28C 0.9600 .
C24B C23 1.3900 .
C24B C22 1.3900 .
C24B H24B 0.9300 .
C23 C27B 1.3900 .
C23 H23 0.9300 .
C27B C26B 1.3900 .
C27B C28B 1.634(15) .
C26B C25B 1.3900 .
C26B H26B 0.9300 .
C25B C22 1.3900 .
C25B H25B 0.9300 .
C28B H28D 0.9600 .
C28B H28E 0.9600 .
C28B H28F 0.9600 .
O4 C21 1.417(12) .
O4 H4 0.8200 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
O5A C29A 1.375(16) .
O5A C32A 1.44(2) .
O6A C31A 1.432(18) .
O6A C30A 1.435(19) .
C29A C30A 1.472(18) .
C29A H29A 0.9700 .
C29A H29B 0.9700 .
C30A H30A 0.9700 .
C30A H30B 0.9700 .
C31A C32A 1.59(2) .
C31A H31A 0.9700 .
C31A H31B 0.9700 .
C32A H32A 0.9700 .
C32A H32B 0.9700 .
O5B C29B 1.39(2) .
O5B C32B 1.49(2) .
O6B C30B 1.33(2) .
O6B C31B 1.414(19) .
C29B C30B 1.52(2) .
C29B H29C 0.9700 .
C29B H29D 0.9700 .
C30B H30C 0.9700 .
C30B H30D 0.9700 .
C31B C32B 1.476(19) .
C31B H31C 0.9700 .
C31B H31D 0.9700 .
C32B H32C 0.9700 .
C32B H32D 0.9700 .
