#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009022
loop_
_publ_author_name
'Bern\`es, S.'
'Aguilar, J. C.'
'Rodr\'iguez de San Miguel Guerrero, E.'
'Nu\~nez Gayt\'an, M. E.'
'De Gyves, J.'
_publ_section_title
;
 Complexation of \w-thiocaprolactam with heavy metals: terminal and
 bridging coordination modes in cadmium and silver compounds
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1627
_journal_page_last               1631
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Cd (N O3)2 (C6 H11 N S)4]'
_chemical_formula_sum            'C24 H44 Cd N6 O6 S4'
_chemical_formula_weight         753.29
_chemical_melting_point          .393E-305
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.694(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4891(14)
_cell_length_b                   12.2319(9)
_cell_length_c                   18.2654(18)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      4.59
_cell_volume                     3429.4(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS   (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELX97
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10006
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        7.95
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Fait, 1991)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.327
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8271
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w  = 1/[\s^2^(Fo^2^)+(0.0765P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_obs         0.1447
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                3677
_reflns_number_total             8271
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    fr1179.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2009022
loop_
_symmetry_equiv_pos_as_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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cd1 1.02596(3) -0.18088(4) 1.21778(3) 0.0689(2) Uani d . 1 . . Cd
S1 0.87570(12) -0.11358(16) 1.15685(10) 0.0783(5) Uani d . 1 . . S
S2 1.16898(12) -0.26160(18) 1.28459(11) 0.0898(6) Uani d . 1 . . S
S3 1.08664(12) -0.14018(18) 1.08965(10) 0.0852(6) Uani d . 1 . . S
S4 1.08808(17) 0.01754(17) 1.25312(12) 0.1090(8) Uani d . 1 . . S
N1 0.7964(4) -0.2341(6) 1.2476(3) 0.0902(19) Uani d . 1 . . N
H1A 0.8480 -0.2499 1.2685 0.108 Uiso calc R 1 . . H
C1 0.7895(4) -0.1655(6) 1.1934(4) 0.0706(17) Uani d . 1 . . C
C2 0.7000(4) -0.1326(6) 1.1571(4) 0.083(2) Uani d . 1 . . C
H2A 0.7057 -0.0734 1.1228 0.099 Uiso calc R 1 . . H
H2B 0.6666 -0.1056 1.1946 0.099 Uiso calc R 1 . . H
C3 0.6508(5) -0.2261(8) 1.1160(4) 0.101(2) Uani d . 1 . . C
H3A 0.6062 -0.1956 1.0793 0.121 Uiso calc R 1 . . H
H3B 0.6909 -0.2667 1.0898 0.121 Uiso calc R 1 . . H
C4 0.6081(5) -0.3048(8) 1.1639(5) 0.109(3) Uani d . 1 . . C
H4A 0.5658 -0.2651 1.1882 0.131 Uiso calc R 1 . . H
H4B 0.5769 -0.3597 1.1325 0.131 Uiso calc R 1 . . H
C5 0.6704(6) -0.3612(8) 1.2215(5) 0.114(3) Uani d . 1 . . C
H5A 0.7104 -0.4045 1.1968 0.137 Uiso calc R 1 . . H
H5B 0.6377 -0.4112 1.2485 0.137 Uiso calc R 1 . . H
C6 0.7230(5) -0.2869(9) 1.2763(5) 0.119(3) Uani d . 1 . . C
H6A 0.6850 -0.2308 1.2916 0.143 Uiso calc R 1 . . H
H6B 0.7452 -0.3291 1.3197 0.143 Uiso calc R 1 . . H
N11 1.0896(4) -0.4470(5) 1.3107(3) 0.0903(18) Uani d . 1 . . N
H11A 1.0464 -0.4210 1.2814 0.108 Uiso calc R 1 . . H
C11 1.1603(5) -0.3886(7) 1.3212(4) 0.078(2) Uani d . 1 . . C
C12 1.2360(5) -0.4313(8) 1.3710(4) 0.100(3) Uani d . 1 . . C
H12A 1.2855 -0.3839 1.3679 0.120 Uiso calc R 1 . . H
H12B 1.2506 -0.5032 1.3538 0.120 Uiso calc R 1 . . H
C13 1.2208(5) -0.4399(8) 1.4516(4) 0.101(3) Uani d . 1 . . C
H13A 1.2768 -0.4405 1.4826 0.121 Uiso calc R 1 . . H
H13B 1.1895 -0.3755 1.4643 0.121 Uiso calc R 1 . . H
C14 1.1703(6) -0.5403(8) 1.4686(4) 0.107(3) Uani d . 1 . . C
H14A 1.2031 -0.6045 1.4578 0.128 Uiso calc R 1 . . H
H14B 1.1658 -0.5410 1.5210 0.128 Uiso calc R 1 . . H
C15 1.0809(6) -0.5489(7) 1.4272(5) 0.108(3) Uani d . 1 . . C
H15A 1.0473 -0.4863 1.4395 0.129 Uiso calc R 1 . . H
H15B 1.0533 -0.6139 1.4438 0.129 Uiso calc R 1 . . H
C16 1.0774(6) -0.5544(6) 1.3447(5) 0.115(3) Uani d . 1 . . C
H16A 1.1222 -0.6041 1.3327 0.138 Uiso calc R 1 . . H
H16B 1.0214 -0.5841 1.3237 0.138 Uiso calc R 1 . . H
N21 0.9756(7) -0.2802(7) 1.0246(3) 0.160(4) Uani d D 1 . . N
H21A 0.9828 -0.3192 1.0642 0.192 Uiso calc R 1 A 1 H
C21 1.0302(7) -0.2007(8) 1.0183(4) 0.124(4) Uani d D 1 . . C
C22 1.0172(11) -0.1393(11) 0.9418(8) 0.072(4) Uani d PD 0.50 B 1 C
H22A 0.9564 -0.1217 0.9265 0.086 Uiso calc PR 0.50 B 1 H
H22B 1.0515 -0.0727 0.9437 0.086 Uiso calc PR 0.50 B 1 H
C22' 1.0762(12) -0.194(2) 0.9449(9) 0.123(8) Uani d PD 0.50 B 2 C
H22C 1.1170 -0.1333 0.9480 0.148 Uiso calc PR 0.50 B 2 H
H22D 1.1074 -0.2609 0.9379 0.148 Uiso calc PR 0.50 B 2 H
C23 1.0505(10) -0.2249(17) 0.8894(11) 0.110(9) Uani d PD 0.50 B 1 C
H23A 1.0798 -0.1888 0.8524 0.132 Uiso calc PR 0.50 B 1 H
H23B 1.0914 -0.2746 0.9173 0.132 Uiso calc PR 0.50 B 1 H
C23' 1.0061(16) -0.1771(16) 0.8839(11) 0.125(9) Uani d PD 0.50 B 2 C
H23C 1.0280 -0.1353 0.8452 0.150 Uiso calc PR 0.50 B 2 H
H23D 0.9595 -0.1356 0.9013 0.150 Uiso calc PR 0.50 B 2 H
C24 0.9699(8) -0.2886(9) 0.8521(5) 0.134(4) Uani d D 1 . . C
H24A 0.9832 -0.3261 0.8082 0.160 Uiso calc R 1 C 1 H
H24B 0.9213 -0.2393 0.8383 0.160 Uiso calc R 1 C 1 H
C25 0.9480(17) -0.3718(15) 0.9111(10) 0.115(10) Uani d PD 0.50 B 1 C
H25A 0.9115 -0.4300 0.8881 0.137 Uiso calc PR 0.50 B 1 H
H25B 1.0010 -0.4037 0.9367 0.137 Uiso calc PR 0.50 B 1 H
C25' 0.9073(13) -0.347(3) 0.8990(12) 0.124(12) Uani d PD 0.50 B 2 C
H25C 0.8611 -0.2985 0.9097 0.148 Uiso calc PR 0.50 B 2 H
H25D 0.8818 -0.4116 0.8741 0.148 Uiso calc PR 0.50 B 2 H
C26 0.8996(10) -0.3075(17) 0.9656(9) 0.101(6) Uani d PD 0.50 B 1 C
H26A 0.8722 -0.2422 0.9431 0.122 Uiso calc PR 0.50 B 1 H
H26B 0.8562 -0.3522 0.9850 0.122 Uiso calc PR 0.50 B 1 H
C26' 0.966(2) -0.3763(15) 0.9673(10) 0.192(16) Uani d PD 0.50 B 2 C
H26C 1.0228 -0.3952 0.9546 0.230 Uiso calc PR 0.50 B 2 H
H26D 0.9427 -0.4400 0.9896 0.230 Uiso calc PR 0.50 B 2 H
N31 1.0961(5) -0.0282(7) 1.3940(4) 0.134(3) Uani d D 1 . . N
H31A 1.0768 -0.0931 1.3835 0.161 Uiso calc R 1 D 1 H
C31 1.1211(7) 0.0355(8) 1.3431(5) 0.121(3) Uani d D 1 . . C
C32 1.1583(12) 0.1495(11) 1.3632(12) 0.098(7) Uani d PD 0.50 E 1 C
H32A 1.1652 0.1917 1.3194 0.118 Uiso calc PR 0.50 E 1 H
H32B 1.1216 0.1897 1.3930 0.118 Uiso calc PR 0.50 E 1 H
C32' 1.2115(15) 0.095(2) 1.3692(14) 0.139(11) Uani d PD 0.50 E 2 C
H32C 1.2553 0.0429 1.3899 0.167 Uiso calc PR 0.50 E 2 H
H32D 1.2325 0.1325 1.3282 0.167 Uiso calc PR 0.50 E 2 H
C33 1.2462(11) 0.122(2) 1.4074(10) 0.111(8) Uani d PD 0.50 E 1 C
H33A 1.2878 0.1791 1.4010 0.133 Uiso calc PR 0.50 E 1 H
H33B 1.2679 0.0540 1.3891 0.133 Uiso calc PR 0.50 E 1 H
C33' 1.191(2) 0.1760(15) 1.4273(13) 0.205(17) Uani d PD 0.50 E 2 C
H33C 1.1294 0.1844 1.4290 0.246 Uiso calc PR 0.50 E 2 H
H33D 1.2182 0.2468 1.4225 0.246 Uiso calc PR 0.50 E 2 H
C34 1.2369(10) 0.1094(12) 1.4922(8) 0.252(11) Uani d D 1 . . C
H34A 1.2931 0.1144 1.5226 0.303 Uiso calc R 1 F 1 H
H34B 1.1983 0.1646 1.5079 0.303 Uiso calc R 1 F 1 H
C35 1.1968(13) -0.0084(15) 1.4959(12) 0.113(7) Uani d PD 0.50 E 1 C
H35A 1.2203 -0.0586 1.4625 0.135 Uiso calc PR 0.50 E 1 H
H35B 1.2062 -0.0378 1.5456 0.135 Uiso calc PR 0.50 E 1 H
C35' 1.1606(18) 0.045(2) 1.5218(11) 0.151(11) Uani d PD 0.50 E 2 C
H35C 1.1787 0.0219 1.5722 0.182 Uiso calc PR 0.50 E 2 H
H35D 1.1104 0.0929 1.5214 0.182 Uiso calc PR 0.50 E 2 H
C36 1.1021(12) 0.0160(16) 1.4713(9) 0.108(8) Uani d PD 0.50 E 1 C
H36A 1.0642 -0.0228 1.5006 0.129 Uiso calc PR 0.50 E 1 H
H36B 1.0898 0.0937 1.4719 0.129 Uiso calc PR 0.50 E 1 H
C36' 1.138(3) -0.0493(16) 1.4746(8) 0.170(14) Uani d PD 0.50 E 2 C
H36C 1.0979 -0.0943 1.4982 0.204 Uiso calc PR 0.50 E 2 H
H36D 1.1903 -0.0919 1.4730 0.204 Uiso calc PR 0.50 E 2 H
N41 0.9128(5) -0.4310(5) 1.1704(4) 0.0841(17) Uani d . 1 . . N
O41 0.9811(4) -0.3737(4) 1.1769(3) 0.0948(15) Uani d . 1 . . O
O42 0.8632(5) -0.4272(7) 1.1151(4) 0.148(3) Uani d . 1 . . O
O43 0.8999(5) -0.4866(7) 1.2218(4) 0.163(3) Uani d . 1 . . O
N51 0.9642(4) -0.2618(6) 1.3894(4) 0.0846(17) Uani d . 1 . . N
O51 0.9652(3) -0.1890(5) 1.3398(3) 0.0983(16) Uani d . 1 . . O
O52 1.0107(5) -0.2498(6) 1.4473(3) 0.136(2) Uani d . 1 . . O
O53 0.9163(4) -0.3400(6) 1.3765(4) 0.140(3) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.0749(3) 0.0656(3) 0.0674(3) -0.0038(3) 0.0142(2) 0.0051(3)
S1 0.0792(12) 0.0826(12) 0.0738(11) -0.0034(10) 0.0125(9) 0.0161(10)
S2 0.0722(12) 0.0993(15) 0.0967(13) -0.0034(11) 0.0065(10) 0.0190(12)
S3 0.0857(13) 0.0990(14) 0.0743(11) -0.0201(11) 0.0233(9) 0.0069(10)
S4 0.163(2) 0.0739(13) 0.0937(14) -0.0367(14) 0.0301(14) -0.0030(11)
N1 0.068(4) 0.132(5) 0.073(4) -0.004(4) 0.016(3) 0.025(4)
C1 0.070(4) 0.077(5) 0.068(4) 0.000(4) 0.019(3) -0.010(4)
C2 0.076(5) 0.091(5) 0.083(5) 0.014(4) 0.015(4) 0.010(4)
C3 0.089(5) 0.130(7) 0.083(5) -0.006(5) 0.007(4) 0.005(5)
C4 0.083(5) 0.128(8) 0.115(7) -0.024(5) 0.012(5) -0.003(6)
C5 0.095(6) 0.125(7) 0.129(7) -0.011(6) 0.039(6) 0.028(6)
C6 0.074(5) 0.195(10) 0.093(6) -0.013(6) 0.023(4) 0.059(7)
N11 0.095(5) 0.076(4) 0.091(4) 0.001(4) -0.017(3) 0.011(3)
C11 0.082(5) 0.090(5) 0.065(4) 0.028(5) 0.021(4) 0.005(4)
C12 0.071(5) 0.134(7) 0.093(5) 0.024(5) 0.004(4) 0.015(5)
C13 0.106(6) 0.129(7) 0.062(4) 0.004(6) -0.009(4) 0.010(5)
C14 0.134(7) 0.115(7) 0.069(5) 0.002(6) 0.006(5) 0.011(5)
C15 0.119(7) 0.087(6) 0.116(7) 0.004(5) 0.012(6) 0.028(5)
C16 0.150(8) 0.066(5) 0.118(7) -0.013(5) -0.024(6) 0.023(5)
N21 0.258(11) 0.165(8) 0.059(4) -0.135(8) 0.024(5) -0.001(5)
C21 0.184(10) 0.130(8) 0.059(4) -0.067(7) 0.018(5) 0.002(5)
C22 0.078(10) 0.067(9) 0.071(10) 0.006(8) 0.012(9) 0.037(8)
C22' 0.15(2) 0.14(2) 0.070(11) -0.043(16) -0.012(13) 0.043(13)
C23 0.091(15) 0.17(2) 0.074(13) 0.055(15) 0.034(12) 0.050(15)
C23' 0.13(2) 0.17(2) 0.077(14) -0.039(17) 0.003(14) 0.040(16)
C24 0.196(12) 0.136(9) 0.074(6) -0.019(8) 0.038(7) -0.004(6)
C25 0.19(3) 0.087(15) 0.054(12) -0.033(17) -0.026(15) -0.018(12)
C25' 0.133(19) 0.15(2) 0.072(14) -0.034(16) -0.039(13) 0.067(15)
C26 0.113(14) 0.106(16) 0.084(13) -0.025(11) 0.009(10) 0.013(12)
C26' 0.35(5) 0.13(2) 0.081(15) -0.12(3) -0.03(2) 0.016(15)
N31 0.189(8) 0.147(7) 0.071(4) -0.090(6) 0.035(5) -0.024(5)
C31 0.157(8) 0.106(7) 0.104(6) -0.064(6) 0.032(6) -0.029(6)
C32 0.137(17) 0.026(8) 0.122(15) 0.008(9) -0.016(12) 0.010(8)
C32' 0.22(4) 0.099(19) 0.104(19) -0.06(2) 0.05(2) -0.004(16)
C33 0.090(13) 0.086(17) 0.15(2) -0.039(12) -0.016(14) 0.020(16)
C33' 0.19(3) 0.070(15) 0.36(5) -0.048(17) 0.04(3) -0.07(2)
C34 0.283(19) 0.203(15) 0.222(16) -0.156(14) -0.146(14) 0.112(13)
C35 0.18(2) 0.093(15) 0.053(12) -0.011(15) -0.039(13) 0.011(11)
C35' 0.21(3) 0.17(3) 0.067(13) -0.03(2) -0.011(14) -0.051(14)
C36 0.114(15) 0.084(14) 0.130(19) -0.012(12) 0.034(13) 0.044(14)
C36' 0.35(4) 0.091(16) 0.048(10) -0.09(2) -0.037(16) -0.006(10)
N41 0.107(5) 0.072(4) 0.075(4) -0.005(4) 0.019(4) 0.004(4)
O41 0.108(4) 0.074(3) 0.097(4) -0.020(3) -0.005(3) 0.011(3)
O42 0.134(5) 0.212(8) 0.093(4) -0.052(5) -0.006(4) -0.007(5)
O43 0.155(6) 0.173(7) 0.165(6) -0.022(5) 0.036(5) 0.084(6)
N51 0.075(4) 0.105(5) 0.075(4) -0.002(4) 0.013(3) 0.018(4)
O51 0.094(4) 0.130(5) 0.071(3) -0.013(3) 0.016(3) 0.029(3)
O52 0.177(6) 0.140(6) 0.079(4) -0.021(5) -0.030(4) 0.023(4)
O53 0.120(5) 0.116(5) 0.174(6) -0.033(4) -0.023(5) 0.034(5)
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'
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_publ_flag
O51 Cd1 O41 95.89(18) y
O51 Cd1 S1 88.39(13) y
O41 Cd1 S1 88.51(13) y
O51 Cd1 S2 88.02(13) y
O41 Cd1 S2 88.13(13) y
S1 Cd1 S2 174.81(6) y
O51 Cd1 S4 89.28(14) y
O41 Cd1 S4 173.75(14) y
S1 Cd1 S4 95.15(7) y
S2 Cd1 S4 88.55(8) y
O51 Cd1 S3 171.51(14) y
O41 Cd1 S3 91.70(13) y
S1 Cd1 S3 88.03(6) y
S2 Cd1 S3 96.02(6) y
S4 Cd1 S3 83.38(7) y
C1 S1 Cd1 115.1(3) y
C11 S2 Cd1 115.3(3) y
C21 S3 Cd1 113.4(3) y
C31 S4 Cd1 114.4(3) y
C1 N1 C6 125.0(6) n
N1 C1 C2 119.2(6) n
N1 C1 S1 123.9(5) n
C2 C1 S1 116.9(5) n
C1 C2 C3 112.8(6) n
C4 C3 C2 115.0(7) n
C5 C4 C3 114.2(7) n
C4 C5 C6 115.4(8) n
N1 C6 C5 113.9(7) n
C11 N11 C16 125.5(7) n
N11 C11 C12 118.6(7) n
N11 C11 S2 123.5(5) n
C12 C11 S2 117.7(7) n
C11 C12 C13 113.9(6) n
C14 C13 C12 113.9(7) n
C15 C14 C13 115.2(7) n
C14 C15 C16 114.8(7) n
N11 C16 C15 113.2(7) n
C21 N21 C26 123.3(11) n
C21 N21 C26' 120.3(13) n
C26 N21 C26' 50.7(11) n
N21 C21 C22 115.3(10) n
N21 C21 C22' 118.7(10) n
C22 C21 C22' 41.5(8) n
N21 C21 S3 123.2(6) n
C22 C21 S3 118.6(8) n
C22' C21 S3 113.0(9) n
C23 C22 C21 102.2(12) n
C23' C22' C21 106.1(17) n
C24 C23 C22 107.1(12) n
C22' C23' C24 110.9(17) n
C25' C24 C23 121.0(13) n
C25' C24 C25 26.4(12) n
C23 C24 C25 105.2(15) n
C25' C24 C23' 114.7(17) n
C23 C24 C23' 33.6(9) n
C25 C24 C23' 114.6(12) n
C26 C25 C24 106.5(15) n
C26' C25' C24 102.7(16) n
N21 C26 C25 99.9(14) n
C25' C26' N21 112(2) n
C31 N31 C36 117.7(10) n
C31 N31 C36' 130.4(13) n
C36 N31 C36' 37.0(12) n
N31 C31 C32 120.5(11) n
N31 C31 C32' 113.0(12) n
C32 C31 C32' 39.3(11) n
N31 C31 S4 122.6(6) n
C32 C31 S4 114.3(10) n
C32' C31 S4 119.7(11) n
C33 C32 C31 101.8(13) n
C33' C32' C31 104.7(17) n
C32 C33 C34 110.3(15) n
C32' C33' C34 94.5(18) n
C33' C34 C35' 103.9(19) n
C33' C34 C35 112.1(13) n
C35' C34 C35 37.9(11) n
C33' C34 C33 44.2(13) n
C35' C34 C33 123.7(12) n
C35 C34 C33 102.5(15) n
C36 C35 C34 100.4(14) n
C36' C35' C34 109(2) n
N31 C36 C35 98.3(14) n
C35' C36' N31 117.8(18) n
O42 N41 O43 122.2(8) y
O42 N41 O41 119.9(7) y
O43 N41 O41 117.8(8) y
N41 O41 Cd1 137.4(5) y
O52 N51 O53 122.9(7) y
O52 N51 O51 118.5(7) y
O53 N51 O51 118.6(7) y
N51 O51 Cd1 134.1(5) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O51 2.535(5) y
Cd1 O41 2.543(5) y
Cd1 S1 2.5768(19) y
Cd1 S2 2.578(2) y
Cd1 S4 2.658(2) y
Cd1 S3 2.6828(18) y
S1 C1 1.695(7) y
S2 C11 1.703(8) y
S3 C21 1.645(9) y
S4 C31 1.669(9) y
N1 C1 1.291(8) n
N1 C6 1.463(9) n
C1 C2 1.508(9) n
C2 C3 1.516(10) n
C3 C4 1.512(11) n
C4 C5 1.497(11) n
C5 C6 1.508(12) n
N11 C11 1.300(9) n
N11 C16 1.476(9) n
C11 C12 1.479(9) n
C12 C13 1.526(9) n
C13 C14 1.511(11) n
C14 C15 1.489(11) n
C15 C16 1.501(11) n
N21 C21 1.304(10) n
N21 C26 1.523(14) n
N21 C26' 1.567(17) n
C21 C22 1.576(13) n
C21 C22' 1.602(16) n
C22 C23 1.552(16) n
C22' C23' 1.461(17) n
C23 C24 1.550(16) n
C23' C24 1.557(16) n
C24 C25' 1.550(17) n
C24 C25 1.553(16) n
C25 C26 1.539(17) n
C25' C26' 1.485(17) n
N31 C31 1.311(10) n
N31 C36 1.503(16) n
N31 C36' 1.549(15) n
C31 C32 1.535(14) n
C31 C32' 1.594(17) n
C32 C33 1.525(17) n
C32' C33' 1.514(18) n
C33 C34 1.583(17) n
C33' C34 1.531(18) n
C34 C35' 1.571(17) n
C34 C35 1.573(16) n
C35 C36 1.506(17) n
C35' C36' 1.459(16) n
N41 O42 1.185(8) y
N41 O43 1.199(8) y
N41 O41 1.261(7) y
N51 O52 1.207(7) y
N51 O53 1.214(8) y
N51 O51 1.271(7) y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O51 1_555 0.860 2.217 2.965 145.47 n
N1 H1A O53 1_555 0.860 2.381 3.082 138.97 n
N11 H11A O41 1_555 0.860 2.117 2.916 154.14 n
N11 H11A O43 1_555 0.860 2.513 3.198 137.16 n
N21 H21A O41 1_555 0.860 2.168 2.997 162.02 n
N21 H21A O42 1_555 0.860 2.550 3.124 125.01 n
N31 H31A O51 1_555 0.860 2.153 2.902 145.31 n
N31 H31A O52 1_555 0.860 2.529 3.222 138.25 n
N1 H1A N51 1_555 0.860 2.659 3.431 149.90 n
N11 H11A N41 1_555 0.860 2.699 3.497 154.83 n
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_publ_flag
O51 Cd1 S1 C1 -33.5(3) n
O41 Cd1 S1 C1 62.4(3) n
S2 Cd1 S1 C1 12.7(9) n
S4 Cd1 S1 C1 -122.7(3) n
S3 Cd1 S1 C1 154.2(3) n
O51 Cd1 S2 C11 62.0(3) n
O41 Cd1 S2 C11 -34.0(3) n
S1 Cd1 S2 C11 15.7(9) n
S4 Cd1 S2 C11 151.3(3) n
S3 Cd1 S2 C11 -125.5(3) n
O51 Cd1 S3 C21 -119.2(9) n
O41 Cd1 S3 C21 34.4(5) n
S1 Cd1 S3 C21 -54.1(4) n
S2 Cd1 S3 C21 122.7(4) n
S4 Cd1 S3 C21 -149.5(4) n
O51 Cd1 S4 C31 34.1(4) n
O41 Cd1 S4 C31 -111.9(12) n
S1 Cd1 S4 C31 122.4(4) n
S2 Cd1 S4 C31 -54.0(4) n
S3 Cd1 S4 C31 -150.2(4) n
C6 N1 C1 C2 2.1(11) n
C6 N1 C1 S1 -174.8(7) n
Cd1 S1 C1 N1 -0.2(7) n
Cd1 S1 C1 C2 -177.1(4) n
N1 C1 C2 C3 -67.0(8) n
S1 C1 C2 C3 110.1(6) n
C1 C2 C3 C4 80.2(9) n
C2 C3 C4 C5 -60.4(11) n
C3 C4 C5 C6 59.8(10) n
C1 N1 C6 C5 63.8(12) n
C4 C5 C6 N1 -78.1(10) n
C16 N11 C11 C12 0.3(11) n
C16 N11 C11 S2 -176.2(6) n
Cd1 S2 C11 N11 6.8(7) n
Cd1 S2 C11 C12 -169.7(4) n
N11 C11 C12 C13 -66.2(10) n
S2 C11 C12 C13 110.5(7) n
C11 C12 C13 C14 80.3(10) n
C12 C13 C14 C15 -60.7(10) n
C13 C14 C15 C16 61.1(10) n
C11 N11 C16 C15 64.8(11) n
C14 C15 C16 N11 -77.7(10) n
C26 N21 C21 C22 -4.8(18) n
C26' N21 C21 C22 55.6(17) n
C26 N21 C21 C22' -51.4(18) n
C26' N21 C21 C22' 9.0(19) n
C26 N21 C21 S3 155.7(11) n
C26' N21 C21 S3 -143.9(12) n
Cd1 S3 C21 N21 -15.5(12) n
Cd1 S3 C21 C22 144.3(8) n
Cd1 S3 C21 C22' -169.8(10) n
N21 C21 C22 C23 -72.5(15) n
C22' C21 C22 C23 33.0(13) n
S3 C21 C22 C23 126.1(11) n
N21 C21 C22' C23' 63(2) n
C22 C21 C22' C23' -33.9(12) n
S3 C21 C22' C23' -141.7(14) n
C21 C22 C23 C24 95.4(16) n
C21 C22' C23' C24 -89(2) n
C22 C23 C24 C25' -55(2) n
C22 C23 C24 C25 -78.5(18) n
C22 C23 C24 C23' 33.2(16) n
C22' C23' C24 C25' 78(2) n
C22' C23' C24 C23 -31.5(15) n
C22' C23' C24 C25 49(3) n
C25' C24 C25 C26 -52(4) n
C23 C24 C25 C26 78.7(19) n
C23' C24 C25 C26 44(2) n
C23 C24 C25' C26' -30(3) n
C25 C24 C25' C26' 29(2) n
C23' C24 C25' C26' -67(3) n
C21 N21 C26 C25 79.5(17) n
C26' N21 C26 C25 -24.5(13) n
C24 C25 C26 N21 -95(2) n
C24 C25' C26' N21 86(3) n
C21 N21 C26' C25' -82(2) n
C26 N21 C26' C25' 28.2(14) n
C36 N31 C31 C32 2.2(17) n
C36' N31 C31 C32 -40(2) n
C36 N31 C31 C32' 45.7(17) n
C36' N31 C31 C32' 3(2) n
C36 N31 C31 S4 -158.5(10) n
C36' N31 C31 S4 159.0(17) n
Cd1 S4 C31 N31 -19.1(11) n
Cd1 S4 C31 C32 179.1(10) n
Cd1 S4 C31 C32' 135.1(13) n
N31 C31 C32 C33 70.4(19) n
C32' C31 C32 C33 -19.4(16) n
S4 C31 C32 C33 -127.4(13) n
N31 C31 C32' C33' -69(2) n
C32 C31 C32' C33' 41.3(19) n
S4 C31 C32' C33' 134.2(15) n
C31 C32 C33 C34 -90(2) n
C31 C32' C33' C34 106(2) n
C32' C33' C34 C35' -97.8(19) n
C32' C33' C34 C35 -59(2) n
C32' C33' C34 C33 26.5(13) n
C32 C33 C34 C33' -30.2(15) n
C32 C33 C34 C35' 44(3) n
C32 C33 C34 C35 79(2) n
C33' C34 C35 C36 -36(3) n
C35' C34 C35 C36 48.0(19) n
C33 C34 C35 C36 -81.8(18) n
C33' C34 C35' C36' 80(3) n
C35 C34 C35' C36' -28.5(14) n
C33 C34 C35' C36' 36(3) n
C31 N31 C36 C35 -83.0(14) n
C36' N31 C36 C35 38(2) n
C34 C35 C36 N31 104.2(16) n
C34 C35' C36' N31 -67(4) n
C31 N31 C36' C35' 51(4) n
C36 N31 C36' C35' -32.8(17) n
O42 N41 O41 Cd1 86.8(9) n
O43 N41 O41 Cd1 -92.0(9) n
O51 Cd1 O41 N41 51.4(7) n
S1 Cd1 O41 N41 -36.8(7) n
S2 Cd1 O41 N41 139.3(7) n
S4 Cd1 O41 N41 -162.8(9) n
S3 Cd1 O41 N41 -124.8(7) n
O52 N51 O51 Cd1 107.1(8) n
O53 N51 O51 Cd1 -73.2(9) n
O41 Cd1 O51 N51 40.9(6) n
S1 Cd1 O51 N51 129.2(6) n
S2 Cd1 O51 N51 -47.0(6) n
S4 Cd1 O51 N51 -135.6(6) n
S3 Cd1 O51 N51 -165.7(6) n