#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007057.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_2007057
loop_
_publ_author_name
'Vittal, J. J.'
'Dean, P. A. W.'
_publ_section_title
;
Triethylammonium Tris(thiobenzoato-O,S)cadmate(II)
;
_journal_issue 3
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 319
_journal_page_last 321
_journal_volume 54
_journal_year 1998
_chemical_formula_iupac '(C6 H16 N1) [Cd (C7 H5 O1 S1)3]'
_chemical_formula_moiety '[Et~3~NH][Cd(SCOPh)~3~]'
_chemical_formula_structural '[(C~2~H~5~)~3~NH][Cd(SCOC~6~H~5~)~3~]'
_chemical_formula_sum 'C27 H31 Cd N O3 S3'
_chemical_formula_weight 626.11
_chemical_name_systematic
;
Triethylammonium tris(thiobenzoato-O,S)cadmate(II)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 103.0150(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 19.6219(4)
_cell_length_b 15.5067(4)
_cell_length_c 19.4399(5)
_cell_measurement_reflns_used 8192
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 29.38
_cell_measurement_theta_min 1.69
_cell_volume 5763.0(2)
_computing_cell_refinement 'SAINT (Siemens, 1996)'
_computing_data_collection 'SMART (Siemens, 1996)'
_computing_data_reduction 'SAINT (Siemens, 1996)'
_computing_molecular_graphics 'SHELXTL (Siemens, 1996)'
_computing_publication_material 'SHELXTL (Siemens, 1996)'
_computing_structure_refinement 'SHELXTL (Siemens, 1996)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 296(2)
_diffrn_measurement_device 'Siemens SMART CCD'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'normal-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.020
_diffrn_reflns_av_sigmaI/netI 0.0262
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_h_min -26
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 35001
_diffrn_reflns_theta_max 29.38
_diffrn_reflns_theta_min 1.69
_exptl_absorpt_coefficient_mu 1.003
_exptl_absorpt_correction_T_max 0.755
_exptl_absorpt_correction_T_min 0.630
_exptl_absorpt_correction_type 'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 1.443
_exptl_crystal_density_meas 'not measured'
_exptl_crystal_description 'cut large plate'
_exptl_crystal_F_000 2560
_exptl_crystal_size_max 0.42
_exptl_crystal_size_mid 0.35
_exptl_crystal_size_min 0.28
_refine_diff_density_max 0.51
_refine_diff_density_min -0.46
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_all 1.025
_refine_ls_goodness_of_fit_obs 1.07
_refine_ls_hydrogen_treatment 'H atoms riding'
_refine_ls_matrix_type full
_refine_ls_number_parameters 637
_refine_ls_number_reflns 13911
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.027
_refine_ls_restrained_S_obs 1.072
_refine_ls_R_factor_all 0.053
_refine_ls_R_factor_obs 0.034
_refine_ls_shift/esd_max 0.002
_refine_ls_shift/esd_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0267P)^2^+2.6614P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all 0.078
_refine_ls_wR_factor_obs 0.070
_reflns_number_observed 10549
_reflns_number_total 13914
_reflns_observed_criterion >2sigma(I)
_[local]_cod_data_source_file bk1365.cif
_[local]_cod_data_source_block pawd14
_[local]_cod_cif_authors_sg_H-M P21/c
_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 2007057
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.05845(11) 0.05172(10) 0.05598(10) -0.00512(8) 0.01522(8) -0.00210(8)
S1 0.0716(4) 0.0881(5) 0.0462(3) -0.0280(4) 0.0108(3) -0.0033(3)
S2 0.0817(5) 0.0633(4) 0.0449(3) 0.0032(3) 0.0080(3) 0.0004(3)
S3 0.0641(4) 0.0767(5) 0.0999(6) 0.0048(4) 0.0352(4) 0.0235(4)
O1 0.0786(12) 0.0747(12) 0.0541(10) -0.0169(10) 0.0247(9) -0.0061(9)
O2 0.0919(13) 0.0551(10) 0.0456(9) -0.0038(9) 0.0119(9) 0.0074(7)
O3 0.0793(14) 0.126(2) 0.0802(14) 0.0150(13) 0.0393(12) -0.0221(13)
C1 0.0644(15) 0.0453(13) 0.0490(12) -0.0028(11) 0.0125(11) -0.0039(10)
C2 0.0423(12) 0.0538(13) 0.0473(12) -0.0010(10) 0.0112(9) 0.0064(10)
C3 0.0547(14) 0.0555(15) 0.069(2) -0.0093(11) 0.0213(12) -0.0189(12)
Cd2 0.06448(12) 0.05470(11) 0.05534(10) -0.00530(8) 0.01426(9) 0.00281(8)
S4 0.1166(6) 0.0584(4) 0.0410(3) -0.0087(4) 0.0172(4) 0.0018(3)
S5 0.0672(4) 0.0927(5) 0.0668(4) -0.0046(4) 0.0241(4) 0.0120(4)
S6 0.0698(4) 0.0740(4) 0.0602(4) -0.0114(3) 0.0207(3) -0.0111(3)
O4 0.0960(14) 0.0585(10) 0.0436(9) -0.0055(10) 0.0161(9) -0.0083(8)
O5 0.0698(12) 0.0789(13) 0.0664(11) 0.0086(10) 0.0292(10) 0.0080(9)
O6 0.0845(13) 0.0817(13) 0.0550(10) -0.0203(11) 0.0169(10) -0.0110(9)
C4 0.0522(13) 0.0535(13) 0.0428(11) -0.0017(10) 0.0156(10) -0.0004(10)
C5 0.0609(15) 0.0492(13) 0.0588(14) -0.0111(11) 0.0174(12) -0.0095(11)
C6 0.0569(14) 0.0461(12) 0.0539(13) 0.0066(10) 0.0101(11) 0.0039(10)
C1A 0.0594(14) 0.0449(12) 0.0486(12) -0.0032(10) 0.0085(11) -0.0006(10)
C2A 0.062(2) 0.0592(15) 0.0559(14) -0.0054(12) 0.0111(12) -0.0100(11)
C3A 0.060(2) 0.066(2) 0.076(2) -0.0033(13) 0.0149(14) -0.0028(14)
C4A 0.067(2) 0.065(2) 0.077(2) -0.0134(14) -0.0031(15) -0.0011(14)
C5A 0.095(2) 0.087(2) 0.060(2) -0.027(2) 0.002(2) -0.019(2)
C6A 0.084(2) 0.075(2) 0.0533(14) -0.016(2) 0.0168(14) -0.0120(13)
C1B 0.0442(12) 0.0505(13) 0.0549(13) 0.0000(10) 0.0119(10) 0.0058(10)
C2B 0.061(2) 0.062(2) 0.064(2) -0.0080(12) 0.0191(13) -0.0054(12)
C3B 0.073(2) 0.067(2) 0.095(2) -0.0068(15) 0.024(2) -0.022(2)
C4B 0.081(2) 0.051(2) 0.132(3) 0.0001(15) 0.029(2) 0.003(2)
C5B 0.108(3) 0.059(2) 0.106(3) 0.009(2) 0.030(2) 0.029(2)
C6B 0.084(2) 0.060(2) 0.066(2) 0.0057(14) 0.0214(14) 0.0156(13)
C1C 0.0561(14) 0.0597(15) 0.0555(14) -0.0095(11) 0.0152(11) -0.0137(11)
C2C 0.063(2) 0.092(2) 0.076(2) 0.010(2) 0.0256(15) 0.005(2)
C3C 0.068(2) 0.133(3) 0.095(3) 0.022(2) 0.024(2) 0.001(2)
C4C 0.082(2) 0.118(3) 0.096(3) 0.027(2) 0.002(2) -0.006(2)
C5C 0.113(3) 0.111(3) 0.085(2) 0.018(2) 0.013(2) 0.027(2)
C6C 0.085(2) 0.098(2) 0.073(2) -0.001(2) 0.030(2) 0.002(2)
C1D 0.0487(12) 0.0531(13) 0.0439(11) 0.0021(10) 0.0182(10) 0.0000(9)
C2D 0.0519(14) 0.0579(15) 0.0652(15) 0.0005(11) 0.0127(12) 0.0009(12)
C3D 0.069(2) 0.057(2) 0.095(2) -0.0090(14) 0.020(2) -0.005(2)
C4D 0.099(2) 0.056(2) 0.094(2) 0.008(2) 0.031(2) 0.015(2)
C5D 0.098(2) 0.072(2) 0.057(2) 0.021(2) 0.018(2) 0.0141(14)
C6D 0.070(2) 0.065(2) 0.0463(13) 0.0096(13) 0.0142(12) -0.0001(11)
C1E 0.0613(15) 0.0424(12) 0.0637(15) -0.0076(11) 0.0152(12) -0.0148(11)
C2E 0.064(2) 0.056(2) 0.093(2) -0.0091(13) 0.023(2) -0.0030(14)
C3E 0.062(2) 0.069(2) 0.130(3) -0.0039(15) 0.018(2) -0.006(2)
C4E 0.085(2) 0.061(2) 0.109(3) 0.006(2) -0.002(2) -0.003(2)
C5E 0.098(2) 0.063(2) 0.081(2) 0.005(2) 0.013(2) 0.003(2)
C6E 0.078(2) 0.058(2) 0.070(2) -0.0050(14) 0.0233(15) -0.0054(13)
C1F 0.0494(13) 0.0439(12) 0.0682(15) 0.0094(10) 0.0110(11) 0.0090(11)
C2F 0.058(2) 0.059(2) 0.079(2) -0.0010(12) 0.0063(13) -0.0005(14)
C3F 0.061(2) 0.070(2) 0.134(3) -0.010(2) 0.001(2) -0.001(2)
C4F 0.060(2) 0.083(3) 0.187(4) -0.003(2) 0.039(3) 0.019(3)
C5F 0.082(2) 0.095(3) 0.159(4) 0.012(2) 0.067(3) 0.013(3)
C6F 0.072(2) 0.069(2) 0.096(2) 0.0101(15) 0.035(2) 0.002(2)
N1 0.078(2) 0.079(2) 0.0489(11) 0.0078(12) 0.0290(11) 0.0012(10)
C7 0.076(2) 0.085(2) 0.0488(14) -0.008(2) 0.0169(13) 0.0008(13)
C8 0.082(2) 0.093(2) 0.081(2) 0.016(2) 0.031(2) 0.006(2)
C9 0.074(2) 0.104(2) 0.065(2) 0.006(2) 0.0040(15) 0.011(2)
C10 0.073(2) 0.116(3) 0.096(2) -0.017(2) 0.008(2) 0.023(2)
C11 0.113(3) 0.103(3) 0.088(2) 0.029(2) 0.055(2) 0.035(2)
C12 0.154(4) 0.133(4) 0.126(3) 0.048(3) 0.082(3) 0.051(3)
N2 0.081(2) 0.0733(15) 0.0420(10) 0.0011(12) 0.0190(10) -0.0089(10)
C13 0.092(3) 0.155(4) 0.076(2) -0.017(3) 0.018(2) -0.038(2)
C14 0.078(3) 0.240(6) 0.109(3) -0.009(3) 0.036(2) -0.067(4)
C15 0.117(3) 0.080(2) 0.069(2) 0.020(2) 0.031(2) 0.010(2)
C16 0.097(3) 0.131(3) 0.112(3) -0.020(2) 0.049(2) 0.006(3)
C17 0.122(3) 0.074(2) 0.055(2) 0.019(2) 0.020(2) 0.0047(14)
C18 0.122(3) 0.084(2) 0.078(2) 0.022(2) 0.029(2) -0.012(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cd1 0.644170(10) 0.707020(10) 0.670880(10) 0.05500(10) Uani d . 1 Cd
S1 0.73722(4) 0.79422(5) 0.63483(3) 0.0691(2) Uani d . 1 S
S2 0.66898(4) 0.56913(5) 0.74342(3) 0.0643(2) Uani d . 1 S
S3 0.52374(4) 0.76155(5) 0.66524(5) 0.0776(2) Uani d . 1 S
O1 0.73842(10) 0.78933(12) 0.76892(9) 0.0676(5) Uani d . 1 O
O2 0.63633(10) 0.56343(11) 0.60706(8) 0.0648(5) Uani d . 1 O
O3 0.54800(11) 0.7962(2) 0.54129(11) 0.0917(7) Uani d . 1 O
C1 0.77141(13) 0.81059(15) 0.72467(12) 0.0530(5) Uani d . 1 C
C2 0.64941(11) 0.5199(2) 0.66188(11) 0.0476(5) Uani d . 1 C
C3 0.50890(13) 0.8074(2) 0.58182(14) 0.0586(6) Uani d . 1 C
Cd2 0.139630(10) 0.737860(10) 0.596140(10) 0.05810(10) Uani d . 1 Cd
S4 0.14656(5) 0.88871(5) 0.64470(3) 0.0721(2) Uani d . 1 S
S5 0.25805(4) 0.68569(6) 0.57322(4) 0.0741(2) Uani d . 1 S
S6 0.03819(4) 0.65303(5) 0.52754(4) 0.0671(2) Uani d . 1 S
O4 0.11777(11) 0.87622(11) 0.50812(8) 0.0660(5) Uani d . 1 O
O5 0.21126(10) 0.63894(13) 0.68222(10) 0.0695(5) Uani d . 1 O
O6 0.03443(11) 0.69451(13) 0.65624(9) 0.0736(5) Uani d . 1 O
C4 0.13058(12) 0.92638(15) 0.55925(11) 0.0487(5) Uani d . 1 C
C5 0.26084(13) 0.6336(2) 0.65236(13) 0.0557(6) Uani d . 1 C
C6 0.00451(13) 0.65505(15) 0.60248(13) 0.0527(5) Uani d . 1 C
C1A 0.84214(13) 0.85200(15) 0.74681(12) 0.0516(5) Uani d . 1 C
C2A 0.88980(14) 0.8518(2) 0.70404(13) 0.0595(6) Uani d . 1 C
H2A 0.87770(14) 0.8266(2) 0.65955(13) 0.071 Uiso calc R 1 H
C3A 0.95523(14) 0.8887(2) 0.7266(2) 0.0672(7) Uani d . 1 C
H3A 0.98720(14) 0.8868(2) 0.6979(2) 0.081 Uiso calc R 1 H
C4A 0.9730(2) 0.9282(2) 0.7916(2) 0.0727(8) Uani d . 1 C
H4A 1.0168(2) 0.9536(2) 0.8065(2) 0.087 Uiso calc R 1 H
C5A 0.9261(2) 0.9299(2) 0.8343(2) 0.0830(9) Uani d . 1 C
H5A 0.9381(2) 0.9571(2) 0.8779(2) 0.100 Uiso calc R 1 H
C6A 0.8610(2) 0.8912(2) 0.81278(14) 0.0707(8) Uani d . 1 C
H6A 0.8299(2) 0.8915(2) 0.84252(14) 0.085 Uiso calc R 1 H
C1B 0.64846(12) 0.4234(2) 0.65698(12) 0.0498(5) Uani d . 1 C
C2B 0.64731(13) 0.3835(2) 0.59246(14) 0.0618(6) Uani d . 1 C
H2B 0.64845(13) 0.4167(2) 0.55294(14) 0.074 Uiso calc R 1 H
C3B 0.6445(2) 0.2943(2) 0.5870(2) 0.0777(8) Uani d . 1 C
H3B 0.6444(2) 0.2681(2) 0.5440(2) 0.093 Uiso calc R 1 H
C4B 0.6418(2) 0.2444(2) 0.6449(2) 0.0871(10) Uani d . 1 C
H4B 0.6392(2) 0.1847(2) 0.6408(2) 0.105 Uiso calc R 1 H
C5B 0.6431(2) 0.2829(2) 0.7088(2) 0.0899(10) Uani d . 1 C
H5B 0.6416(2) 0.2491(2) 0.7480(2) 0.108 Uiso calc R 1 H
C6B 0.6465(2) 0.3717(2) 0.71532(15) 0.0691(7) Uani d . 1 C
H6B 0.6476(2) 0.3972(2) 0.75885(15) 0.083 Uiso calc R 1 H
C1C 0.44606(13) 0.8649(2) 0.56007(13) 0.0567(6) Uani d . 1 C
C2C 0.39339(15) 0.8681(2) 0.5969(2) 0.0756(8) Uani d . 1 C
H2C 0.39598(15) 0.8325(2) 0.6359(2) 0.091 Uiso calc R 1 H
C3C 0.3369(2) 0.9233(3) 0.5768(2) 0.0976(11) Uani d . 1 C
H3C 0.3020(2) 0.9243(3) 0.6021(2) 0.117 Uiso calc R 1 H
C4C 0.3324(2) 0.9762(3) 0.5200(2) 0.1014(12) Uani d . 1 C
H4C 0.2951(2) 1.0143(3) 0.5075(2) 0.122 Uiso calc R 1 H
C5C 0.3825(2) 0.9733(3) 0.4815(2) 0.1043(12) Uani d . 1 C
H5C 0.3787(2) 1.0084(3) 0.4420(2) 0.125 Uiso calc R 1 H
C6C 0.4395(2) 0.9177(2) 0.5013(2) 0.0836(9) Uani d . 1 C
H6C 0.4735(2) 0.9160(2) 0.4748(2) 0.100 Uiso calc R 1 H
C1D 0.13131(12) 1.02146(15) 0.54797(11) 0.0473(5) Uani d . 1 C
C2D 0.17471(13) 1.0756(2) 0.59547(14) 0.0584(6) Uani d . 1 C
H2D 0.20396(13) 1.0528(2) 0.63572(14) 0.070 Uiso calc R 1 H
C3D 0.1745(2) 1.1638(2) 0.5830(2) 0.0737(8) Uani d . 1 C
H3D 0.2045(2) 1.1999(2) 0.6142(2) 0.088 Uiso calc R 1 H
C4D 0.1297(2) 1.1978(2) 0.5241(2) 0.0815(9) Uani d . 1 C
H4D 0.1295(2) 1.2569(2) 0.5158(2) 0.098 Uiso calc R 1 H
C5D 0.0855(2) 1.1452(2) 0.47775(15) 0.0756(8) Uani d . 1 C
H5D 0.0545(2) 1.1689(2) 0.43900(15) 0.091 Uiso calc R 1 H
C6D 0.08676(14) 1.0569(2) 0.48849(13) 0.0605(6) Uani d . 1 C
H6D 0.05792(14) 1.0211(2) 0.45603(13) 0.073 Uiso calc R 1 H
C1E 0.32406(13) 0.58198(15) 0.68620(13) 0.0556(6) Uani d . 1 C
C2E 0.38830(15) 0.5940(2) 0.6694(2) 0.0702(7) Uani d . 1 C
H2E 0.39257(15) 0.6331(2) 0.6343(2) 0.084 Uiso calc R 1 H
C3E 0.4463(2) 0.5479(2) 0.7046(2) 0.0876(10) Uani d . 1 C
H3E 0.4895(2) 0.5571(2) 0.6937(2) 0.105 Uiso calc R 1 H
C4E 0.4403(2) 0.4889(2) 0.7555(2) 0.0888(10) Uani d . 1 C
H4E 0.4794(2) 0.4582(2) 0.7789(2) 0.107 Uiso calc R 1 H
C5E 0.3768(2) 0.4750(2) 0.7721(2) 0.0818(9) Uani d . 1 C
H5E 0.3727(2) 0.4342(2) 0.8060(2) 0.098 Uiso calc R 1 H
C6E 0.3189(2) 0.5222(2) 0.73816(15) 0.0675(7) Uani d . 1 C
H6E 0.2762(2) 0.5138(2) 0.75026(15) 0.081 Uiso calc R 1 H
C1F -0.06235(12) 0.60782(15) 0.60099(14) 0.0542(6) Uani d . 1 C
C2F -0.08923(14) 0.5475(2) 0.5495(2) 0.0669(7) Uani d . 1 C
H2F -0.06660(14) 0.5368(2) 0.5132(2) 0.080 Uiso calc R 1 H
C3F -0.1499(2) 0.5031(2) 0.5521(2) 0.0913(10) Uani d . 1 C
H3F -0.1679(2) 0.4624(2) 0.5176(2) 0.110 Uiso calc R 1 H
C4F -0.1835(2) 0.5188(3) 0.6054(3) 0.1081(14) Uani d . 1 C
H4F -0.2241(2) 0.4887(3) 0.6070(3) 0.130 Uiso calc R 1 H
C5F -0.1577(2) 0.5786(3) 0.6561(3) 0.1061(13) Uani d . 1 C
H5F -0.1811(2) 0.5895(3) 0.6918(3) 0.127 Uiso calc R 1 H
C6F -0.0968(2) 0.6232(2) 0.6548(2) 0.0767(8) Uani d . 1 C
H6F -0.0790(2) 0.6632(2) 0.6899(2) 0.092 Uiso calc R 1 H
N1 0.60291(12) 0.7184(2) 0.43338(11) 0.0665(6) Uani d . 1 N
H1 0.58547(12) 0.7448(2) 0.46753(11) 0.080 Uiso calc R 1 H
C7 0.6719(2) 0.6801(2) 0.47031(13) 0.0693(7) Uani d . 1 C
H7A 0.7037(2) 0.7265(2) 0.48964(13) 0.083 Uiso calc R 1 H
H7B 0.6648(2) 0.6452(2) 0.50947(13) 0.083 Uiso calc R 1 H
C8 0.7054(2) 0.6257(2) 0.4236(2) 0.0833(9) Uani d . 1 C
H8A 0.7520(4) 0.6107(11) 0.4482(4) 0.100 Uiso calc R 1 H
H8B 0.7073(10) 0.6574(5) 0.3816(5) 0.100 Uiso calc R 1 H
H8C 0.6785(6) 0.5741(6) 0.4110(9) 0.100 Uiso calc R 1 H
C9 0.5492(2) 0.6535(2) 0.4000(2) 0.0826(9) Uani d . 1 C
H9A 0.5646(2) 0.6258(2) 0.3614(2) 0.099 Uiso calc R 1 H
H9B 0.5057(2) 0.6833(2) 0.3803(2) 0.099 Uiso calc R 1 H
C10 0.5358(2) 0.5854(3) 0.4504(2) 0.0968(11) Uani d . 1 C
H10A 0.4978(8) 0.5493(9) 0.4270(4) 0.116 Uiso calc R 1 H
H10B 0.5239(11) 0.6124(3) 0.4905(6) 0.116 Uiso calc R 1 H
H10C 0.5771(4) 0.5510(9) 0.4657(9) 0.116 Uiso calc R 1 H
C11 0.6136(2) 0.7893(2) 0.3828(2) 0.0964(11) Uani d . 1 C
H11A 0.6528(2) 0.8247(2) 0.4062(2) 0.116 Uiso calc R 1 H
H11B 0.6262(2) 0.7628(2) 0.3423(2) 0.116 Uiso calc R 1 H
C12 0.5535(2) 0.8453(3) 0.3578(2) 0.130(2) Uani d . 1 C
H12A 0.5171(6) 0.8133(6) 0.3270(12) 0.156 Uiso calc R 1 H
H12B 0.5671(4) 0.8931(10) 0.3325(14) 0.156 Uiso calc R 1 H
H12C 0.5367(10) 0.8663(16) 0.3973(2) 0.156 Uiso calc R 1 H
N2 0.10729(12) 0.8249(2) 0.36859(10) 0.0647(6) Uani d . 1 N
H2 0.10816(12) 0.8463(2) 0.41238(10) 0.078 Uiso calc R 1 H
C13 0.0313(2) 0.7978(3) 0.3373(2) 0.1079(13) Uani d . 1 C
H13A 0.0254(2) 0.7894(3) 0.2869(2) 0.129 Uiso calc R 1 H
H13B 0.0228(2) 0.7429(3) 0.3577(2) 0.129 Uiso calc R 1 H
C14 -0.0203(2) 0.8586(4) 0.3489(2) 0.140(2) Uani d . 1 C
H14A -0.0663(2) 0.8357(9) 0.3303(15) 0.168 Uiso calc R 1 H
H14B -0.0150(10) 0.9119(8) 0.3255(14) 0.168 Uiso calc R 1 H
H14C -0.0142(11) 0.8689(16) 0.3986(2) 0.168 Uiso calc R 1 H
C15 0.1287(2) 0.8966(2) 0.3276(2) 0.0873(10) Uani d . 1 C
H15A 0.0928(2) 0.9408(2) 0.3199(2) 0.105 Uiso calc R 1 H
H15B 0.1329(2) 0.8753(2) 0.2819(2) 0.105 Uiso calc R 1 H
C16 0.1970(2) 0.9355(3) 0.3650(2) 0.1093(13) Uani d . 1 C
H16A 0.1933(4) 0.9559(15) 0.4106(6) 0.131 Uiso calc R 1 H
H16B 0.2084(7) 0.9828(10) 0.3377(7) 0.131 Uiso calc R 1 H
H16C 0.2332(3) 0.8927(5) 0.3705(11) 0.131 Uiso calc R 1 H
C17 0.1532(2) 0.7484(2) 0.3791(2) 0.0838(9) Uani d . 1 C
H17A 0.1346(2) 0.7065(2) 0.4071(2) 0.101 Uiso calc R 1 H
H17B 0.1992(2) 0.7653(2) 0.4057(2) 0.101 Uiso calc R 1 H
C18 0.1607(2) 0.7058(2) 0.3110(2) 0.0939(11) Uani d . 1 C
H18A 0.1886(10) 0.6546(8) 0.3217(2) 0.113 Uiso calc R 1 H
H18B 0.1830(10) 0.7450(6) 0.2847(6) 0.113 Uiso calc R 1 H
H18C 0.1153(2) 0.6907(13) 0.2833(5) 0.113 Uiso calc R 1 H
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
S2 Cd1 S1 123.34(3) y
S3 Cd1 S1 123.43(3) y
S3 Cd1 S2 111.76(3) y
S1 Cd1 O1 60.49(4) y
S2 Cd1 O1 89.47(4) ?
S3 Cd1 O1 111.60(5) ?
S1 Cd1 O2 107.81(5) ?
S2 Cd1 O2 61.12(4) y
S3 Cd1 O2 108.92(5) ?
S1 Cd1 O3 83.14(5) ?
S2 Cd1 O3 145.78(5) ?
S3 Cd1 O3 54.31(4) y
O2 Cd1 O1 136.59(6) y
O3 Cd1 O1 124.28(6) y
O2 Cd1 O3 92.01(6) y
C1 S1 Cd1 86.46(9) y
C2 S2 Cd1 83.52(8) y
C3 S3 Cd1 97.94(9) y
C1 O1 Cd1 91.02(14) y
C2 O2 Cd1 94.55(14) y
C3 O3 Cd1 84.0(2) y
O1 C1 C1A 120.7(2) y
O1 C1 S1 121.1(2) y
C1A C1 S1 118.2(2) y
O2 C2 C1B 119.5(2) y
O2 C2 S2 120.7(2) y
C1B C2 S2 119.8(2) y
O3 C3 C1C 119.6(3) y
O3 C3 S3 123.0(2) y
C1C C3 S3 117.4(2) y
S4 Cd2 S5 112.34(3) y
S4 Cd2 S6 131.11(3) y
S5 Cd2 S6 112.35(3) y
S4 Cd2 O4 59.30(4) y
S5 Cd2 O4 99.13(5) ?
S6 Cd2 O4 94.91(4) ?
S4 Cd2 O5 110.48(5) ?
S5 Cd2 O5 61.71(4) y
S6 Cd2 O5 107.34(5) ?
S4 Cd2 O6 92.95(5) ?
S5 Cd2 O6 143.71(5) ?
S6 Cd2 O6 60.13(4) y
O4 Cd2 O5 154.73(6) y
O4 Cd2 O6 116.43(6) y
O5 Cd2 O6 85.71(6) y
C4 S4 Cd2 88.32(8) y
C5 S5 Cd2 80.96(9) y
C6 S6 Cd2 87.17(9) ?
C4 O4 Cd2 90.90(13) y
C5 O5 Cd2 96.4(2) y
C6 O6 Cd2 91.23(15) y
O4 C4 C1D 120.5(2) y
O4 C4 S4 121.3(2) y
C1D C4 S4 118.1(2) y
O5 C5 C1E 119.3(2) ?
O5 C5 S5 120.9(2) y
C1E C5 S5 119.9(2) y
O6 C6 C1F 120.3(2) y
O6 C6 S6 121.4(2) y
C1F C6 S6 118.3(2) y
C2A C1A C6A 118.6(2) ?
C2A C1A C1 122.2(2) ?
C6A C1A C1 119.2(2) ?
C3A C2A C1A 120.8(2) ?
C4A C3A C2A 120.1(3) ?
C5A C4A C3A 119.9(3) ?
C4A C5A C6A 120.5(3) ?
C5A C6A C1A 120.1(3) ?
C2B C1B C6B 118.5(2) ?
C2B C1B C2 119.9(2) ?
C6B C1B C2 121.6(2) ?
C3B C2B C1B 120.2(3) ?
C4B C3B C2B 120.5(3) ?
C5B C4B C3B 119.9(3) ?
C4B C5B C6B 120.4(3) ?
C5B C6B C1B 120.5(3) ?
C2C C1C C6C 117.6(3) ?
C2C C1C C3 122.4(3) ?
C6C C1C C3 120.0(2) ?
C3C C2C C1C 121.3(3) ?
C4C C3C C2C 120.2(3) ?
C3C C4C C5C 120.2(4) ?
C4C C5C C6C 120.0(3) ?
C1C C6C C5C 120.7(3) ?
C2D C1D C6D 119.2(2) ?
C2D C1D C4 121.7(2) ?
C6D C1D C4 119.1(2) ?
C3D C2D C1D 120.2(3) ?
C4D C3D C2D 119.7(3) ?
C5D C4D C3D 120.6(3) ?
C4D C5D C6D 120.2(3) ?
C5D C6D C1D 120.1(3) ?
C2E C1E C6E 118.7(3) ?
C2E C1E C5 122.2(2) ?
C6E C1E C5 119.1(2) ?
C1E C2E C3E 120.2(3) ?
C4E C3E C2E 120.3(3) ?
C5E C4E C3E 120.4(3) ?
C4E C5E C6E 119.6(3) ?
C5E C6E C1E 120.7(3) ?
C2F C1F C6F 119.4(3) ?
C2F C1F C6 122.3(2) ?
C6F C1F C6 118.3(2) ?
C1F C2F C3F 120.0(3) ?
C4F C3F C2F 120.2(3) ?
C5F C4F C3F 120.3(3) ?
C4F C5F C6F 120.4(4) ?
C5F C6F C1F 119.8(3) ?
C9 N1 C7 114.3(2) ?
C9 N1 C11 113.1(2) ?
C7 N1 C11 110.7(2) ?
C8 C7 N1 113.8(2) ?
N1 C9 C10 113.6(2) ?
C12 C11 N1 115.3(3) ?
C17 N2 C15 116.1(2) ?
C17 N2 C13 110.0(3) ?
C15 N2 C13 111.1(3) ?
C14 C13 N2 114.5(3) ?
N2 C15 C16 111.9(3) ?
N2 C17 C18 114.0(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 S1 2.4958(7) y
Cd1 S2 2.5473(7) y
Cd1 S3 2.4889(8) y
Cd1 O1 2.663(2) y
Cd1 O2 2.537(2) y
Cd1 O3 3.111(2) y
S1 C1 1.743(2) y
S2 C2 1.723(2) y
S3 C3 1.734(3) y
O1 C1 1.232(3) y
O2 C2 1.239(3) y
O3 C3 1.229(3) y
C1 C1A 1.502(3) ?
C2 C1B 1.499(3) ?
C3 C1C 1.504(4) ?
Cd2 S4 2.5147(7) y
Cd2 S5 2.5920(8) y
Cd2 S6 2.5051(7) y
Cd2 O4 2.718(2) y
Cd2 O5 2.464(2) y
Cd2 O6 2.677(2) y
S4 C4 1.722(2) y
S5 C5 1.728(3) y
S6 C6 1.730(2) y
O4 C4 1.242(3) y
O5 C5 1.243(3) y
O6 C6 1.239(3) y
C4 C1D 1.491(3) ?
C5 C1E 1.498(4) ?
C6 C1F 1.497(3) ?
C1A C2A 1.384(3) ?
C1A C6A 1.392(3) ?
C2A C3A 1.383(4) ?
C3A C4A 1.375(4) ?
C4A C5A 1.371(4) ?
C5A C6A 1.388(4) ?
C1B C2B 1.394(3) ?
C1B C6B 1.396(3) ?
C2B C3B 1.386(4) ?
C3B C4B 1.377(5) ?
C4B C5B 1.374(5) ?
C5B C6B 1.383(4) ?
C1C C2C 1.385(4) ?
C1C C6C 1.388(4) ?
C2C C3C 1.385(4) ?
C3C C4C 1.361(5) ?
C4C C5C 1.364(5) ?
C5C C6C 1.396(5) ?
C1D C2D 1.389(3) ?
C1D C6D 1.396(3) ?
C2D C3D 1.388(4) ?
C3D C4D 1.383(4) ?
C4D C5D 1.370(4) ?
C5D C6D 1.385(4) ?
C1E C2E 1.384(4) ?
C1E C6E 1.391(4) ?
C2E C3E 1.388(4) ?
C3E C4E 1.373(5) ?
C4E C5E 1.371(5) ?
C5E C6E 1.388(4) ?
C1F C2F 1.384(4) ?
C1F C6F 1.387(4) ?
C2F C3F 1.387(4) ?
C3F C4F 1.368(5) ?
C4F C5F 1.366(6) ?
C5F C6F 1.386(5) ?
N1 C9 1.495(4) ?
N1 C7 1.505(4) ?
N1 C11 1.520(4) ?
C7 C8 1.496(4) ?
C9 C10 1.503(4) ?
C11 C12 1.456(5) ?
N2 C17 1.476(4) ?
N2 C15 1.482(4) ?
N2 C13 1.537(4) ?
C13 C14 1.438(5) ?
C15 C16 1.500(5) ?
C17 C18 1.517(4) ?
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
S3 Cd1 S1 C1 102.20(9)
O2 Cd1 S1 C1 -129.48(9)
S2 Cd1 S1 C1 -62.80(9)
O1 Cd1 S1 C1 4.55(10)
O3 Cd1 S1 C1 140.61(9)
S3 Cd1 S2 C2 98.67(8)
S1 Cd1 S2 C2 -94.78(8)
O2 Cd1 S2 C2 -1.61(9)
O1 Cd1 S2 C2 -148.21(9)
O3 Cd1 S2 C2 40.68(11)
S1 Cd1 S3 C3 45.31(9)
O2 Cd1 S3 C3 -82.55(9)
S2 Cd1 S3 C3 -148.15(8)
O1 Cd1 S3 C3 113.37(9)
O3 Cd1 S3 C3 -4.11(10)
S3 Cd1 O1 C1 -123.61(14)
S1 Cd1 O1 C1 -6.43(14)
O2 Cd1 O1 C1 78.6(2)
S2 Cd1 O1 C1 123.12(15)
O3 Cd1 O1 C1 -62.9(2)
S3 Cd1 O2 C2 -102.74(14)
S1 Cd1 O2 C2 121.05(14)
S2 Cd1 O2 C2 2.24(12)
O1 Cd1 O2 C2 55.5(2)
O3 Cd1 O2 C2 -155.51(14)
S3 Cd1 O3 C3 5.77(14)
S1 Cd1 O3 C3 -134.6(2)
O2 Cd1 O3 C3 117.7(2)
S2 Cd1 O3 C3 81.6(2)
O1 Cd1 O3 C3 -87.6(2)
Cd1 O1 C1 C1A -171.1(2)
Cd1 O1 C1 S1 9.4(2)
Cd1 S1 C1 O1 -10.0(2)
Cd1 S1 C1 C1A 170.4(2)
Cd1 O2 C2 C1B 176.9(2)
Cd1 O2 C2 S2 -3.4(2)
Cd1 S2 C2 O2 3.4(2)
Cd1 S2 C2 C1B -176.9(2)
Cd1 O3 C3 C1C 170.3(2)
Cd1 O3 C3 S3 -8.0(2)
Cd1 S3 C3 O3 10.1(2)
Cd1 S3 C3 C1C -168.3(2)
O5 Cd2 S4 C4 152.28(9)
S6 Cd2 S4 C4 -69.29(9)
S5 Cd2 S4 C4 85.45(8)
O6 Cd2 S4 C4 -121.20(9)
O4 Cd2 S4 C4 -2.00(9)
O5 Cd2 S5 C5 -1.14(10)
S6 Cd2 S5 C5 -99.47(8)
S4 Cd2 S5 C5 100.88(8)
O6 Cd2 S5 C5 -29.94(11)
O4 Cd2 S5 C5 161.34(9)
O5 Cd2 S6 C6 73.03(9)
S4 Cd2 S6 C6 -66.35(9)
S5 Cd2 S6 C6 138.92(8)
O6 Cd2 S6 C6 -1.33(9)
O4 Cd2 S6 C6 -119.11(9)
O5 Cd2 O4 C4 -69.5(2)
S6 Cd2 O4 C4 138.54(14)
S4 Cd2 O4 C4 2.77(13)
S5 Cd2 O4 C4 -107.86(14)
O6 Cd2 O4 C4 79.6(2)
S6 Cd2 O5 C5 108.10(15)
S4 Cd2 O5 C5 -103.48(15)
S5 Cd2 O5 C5 1.58(13)
O6 Cd2 O5 C5 165.0(2)
O4 Cd2 O5 C5 -42.5(2)
O5 Cd2 O6 C6 -111.0(2)
S6 Cd2 O6 C6 1.86(13)
S4 Cd2 O6 C6 138.72(15)
S5 Cd2 O6 C6 -85.8(2)
O4 Cd2 O6 C6 81.8(2)
Cd2 O4 C4 C1D 177.0(2)
Cd2 O4 C4 S4 -4.1(2)
Cd2 S4 C4 O4 4.4(2)
Cd2 S4 C4 C1D -176.6(2)
Cd2 O5 C5 C1E 176.8(2)
Cd2 O5 C5 S5 -2.4(2)
Cd2 S5 C5 O5 2.3(2)
Cd2 S5 C5 C1E -176.9(2)
Cd2 O6 C6 C1F 177.4(2)
Cd2 O6 C6 S6 -2.7(2)
Cd2 S6 C6 O6 2.9(2)
Cd2 S6 C6 C1F -177.2(2)
O1 C1 C1A C2A 158.9(2)
S1 C1 C1A C2A -21.5(3)
O1 C1 C1A C6A -20.4(4)
S1 C1 C1A C6A 159.2(2)
C1 C1A C6A C5A -180.0(3)
O2 C2 C1B C2B 13.2(3)
S2 C2 C1B C2B -166.6(2)
O2 C2 C1B C6B -164.8(2)
S2 C2 C1B C6B 15.4(3)
C2 C1B C2B C3B -178.2(2)
C2 C1B C6B C5B 177.6(3)
O3 C3 C1C C2C 168.0(3)
S3 C3 C1C C2C -13.6(3)
O3 C3 C1C C6C -12.3(4)
S3 C3 C1C C6C 166.1(2)
C3 C1C C2C C3C 178.3(3)
O4 C4 C1D C2D -148.8(2)
S4 C4 C1D C2D 32.2(3)
O4 C4 C1D C6D 31.8(3)
S4 C4 C1D C6D -147.2(2)
C4 C1D C2D C3D 179.4(2)
C4 C1D C6D C5D 178.6(2)
O5 C5 C1E C2E -159.4(2)
S5 C5 C1E C2E 19.8(3)
O5 C5 C1E C6E 18.1(3)
S5 C5 C1E C6E -162.6(2)
C5 C1E C2E C3E 176.7(3)
C5 C1E C6E C5E -178.1(2)
O6 C6 C1F C2F -165.0(2)
S6 C6 C1F C2F 15.2(3)
O6 C6 C1F C6F 12.6(3)
S6 C6 C1F C6F -167.3(2)
C6 C1F C2F C3F 177.4(2)
C6 C1F C6F C5F -178.1(3)
C9 N1 C7 C8 57.6(3)
C11 N1 C7 C8 -71.5(3)
C7 N1 C9 C10 54.7(3)
C11 N1 C9 C10 -177.3(3)
C9 N1 C11 C12 65.1(4)
C7 N1 C11 C12 -165.1(3)
C17 N2 C13 C14 158.0(4)
C15 N2 C13 C14 -72.0(4)
C17 N2 C15 C16 -64.6(4)
C13 N2 C15 C16 168.8(3)
C15 N2 C17 C18 -59.5(4)
C13 N2 C17 C18 67.7(4)