#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:46:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179077 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303953.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_4303953
loop_
_publ_author_name
'P. Fernández'
'A. Sousa-Pedrares'
'J. Romero'
'J. A. García-Vázquez'
'A. Sousa'
'P. Pérez-Lourido'
_publ_section_title
;
Zinc(II), Cadmium(II), Mercury(II), and Ethylmercury(II) Complexes of
Phosphinothiol Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2121
_journal_page_last               2132
_journal_paper_doi               10.1021/ic7005925
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C54 H39 O P3 S6 Zn3'
_chemical_formula_weight         1185.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                109.455(15)
_cell_angle_beta                 97.335(16)
_cell_angle_gamma                99.492(16)
_cell_formula_units_Z            2
_cell_length_a                   11.292(11)
_cell_length_b                   14.233(14)
_cell_length_c                   20.05(2)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.345
_cell_measurement_theta_min      2.815
_cell_volume                     2938(5)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32654
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  0.8015
_exptl_absorpt_correction_T_min  0.5124
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         11882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+0.8591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                9395
_reflns_number_total             11882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005925_01.cif
_cod_data_source_block           p211
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303953
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
Zn1 Zn 0.07219(2) 0.11611(2) 0.271019(14) 0.02396(7) Uani 1 1 d . . .
Zn2 Zn 0.37468(3) 0.13150(2) 0.289586(14) 0.02884(8) Uani 1 1 d . . .
Zn3 Zn 0.20977(3) 0.27390(2) 0.175341(15) 0.02922(8) Uani 1 1 d . . .
S1 S -0.05879(5) 0.05873(5) 0.33337(3) 0.02807(13) Uani 1 1 d . . .
S2 S 0.45817(5) 0.17636(5) 0.40625(3) 0.02782(13) Uani 1 1 d . . .
S3 S 0.38265(6) 0.27569(5) 0.24969(3) 0.02865(13) Uani 1 1 d . . .
S4 S 0.19809(5) -0.00018(4) 0.23247(3) 0.02742(13) Uani 1 1 d . . .
S5 S 0.01511(5) 0.18747(4) 0.18670(3) 0.02522(12) Uani 1 1 d . . .
S6 S 0.20827(8) 0.27209(6) 0.06132(4) 0.04731(19) Uani 1 1 d . . .
P1 P 0.19020(5) 0.24297(4) 0.42757(3) 0.02085(12) Uani 1 1 d . . .
P2 P 0.45323(6) 0.06389(5) 0.17967(3) 0.02875(14) Uani 1 1 d . . .
P3 P 0.12387(6) 0.41921(5) 0.20518(3) 0.03123(15) Uani 1 1 d . . .
O1 O 0.19520(13) 0.22966(12) 0.34960(8) 0.0235(3) Uani 1 1 d . . .
C1 C 0.0371(2) 0.25000(18) 0.44429(12) 0.0243(5) Uani 1 1 d . . .
C2 C -0.0649(2) 0.17227(18) 0.40279(12) 0.0244(5) Uani 1 1 d . . .
C3 C -0.1808(2) 0.1826(2) 0.41902(13) 0.0290(5) Uani 1 1 d . . .
H3 H -0.2508 0.1300 0.3921 0.035 Uiso 1 1 calc R . .
C4 C -0.1946(2) 0.2669(2) 0.47274(14) 0.0370(6) Uani 1 1 d . . .
H4 H -0.2735 0.2713 0.4835 0.044 Uiso 1 1 calc R . .
C5 C -0.0951(2) 0.3456(2) 0.51143(15) 0.0414(7) Uani 1 1 d . . .
H5 H -0.1057 0.4051 0.5475 0.050 Uiso 1 1 calc R . .
C6 C 0.0206(2) 0.3373(2) 0.49734(14) 0.0342(6) Uani 1 1 d . . .
H6 H 0.0892 0.3915 0.5239 0.041 Uiso 1 1 calc R . .
C7 C 0.2350(2) 0.14229(17) 0.45346(12) 0.0245(5) Uani 1 1 d . . .
C8 C 0.3445(2) 0.11134(18) 0.43917(12) 0.0248(5) Uani 1 1 d . . .
C9 C 0.3699(2) 0.0288(2) 0.45624(15) 0.0359(6) Uani 1 1 d . . .
H9 H 0.4415 0.0050 0.4452 0.043 Uiso 1 1 calc R . .
C10 C 0.2923(3) -0.0194(2) 0.48906(17) 0.0446(7) Uani 1 1 d . . .
H10 H 0.3114 -0.0756 0.5004 0.054 Uiso 1 1 calc R . .
C11 C 0.1879(3) 0.0134(2) 0.50543(16) 0.0402(6) Uani 1 1 d . . .
H11 H 0.1361 -0.0189 0.5290 0.048 Uiso 1 1 calc R . .
C12 C 0.1590(2) 0.09355(19) 0.48742(13) 0.0300(5) Uani 1 1 d . . .
H12 H 0.0865 0.1158 0.4983 0.036 Uiso 1 1 calc R . .
C13 C 0.2879(2) 0.36249(17) 0.48607(12) 0.0246(5) Uani 1 1 d . . .
C14 C 0.2990(2) 0.44343(18) 0.46171(14) 0.0310(5) Uani 1 1 d . . .
H14 H 0.2605 0.4332 0.4141 0.037 Uiso 1 1 calc R . .
C15 C 0.3662(2) 0.53914(19) 0.50700(15) 0.0363(6) Uani 1 1 d . . .
H15 H 0.3747 0.5946 0.4903 0.044 Uiso 1 1 calc R . .
C16 C 0.4211(2) 0.5540(2) 0.57676(15) 0.0386(6) Uani 1 1 d . . .
H16 H 0.4667 0.6198 0.6079 0.046 Uiso 1 1 calc R . .
C17 C 0.4102(2) 0.4742(2) 0.60108(14) 0.0370(6) Uani 1 1 d . . .
H17 H 0.4481 0.4852 0.6490 0.044 Uiso 1 1 calc R . .
C18 C 0.3436(2) 0.3773(2) 0.55595(13) 0.0314(5) Uani 1 1 d . . .
H18 H 0.3364 0.3219 0.5727 0.038 Uiso 1 1 calc R . .
C19 C 0.5282(2) 0.1725(2) 0.16156(12) 0.0291(5) Uani 1 1 d . . .
C20 C 0.4937(2) 0.2658(2) 0.19248(12) 0.0291(5) Uani 1 1 d . . .
C21 C 0.5471(2) 0.3512(2) 0.18062(15) 0.0378(6) Uani 1 1 d . . .
H21 H 0.5228 0.4137 0.2011 0.045 Uiso 1 1 calc R . .
C22 C 0.6371(3) 0.3463(2) 0.13854(15) 0.0428(7) Uani 1 1 d . . .
H22 H 0.6731 0.4054 0.1300 0.051 Uiso 1 1 calc R . .
C23 C 0.6741(2) 0.2558(2) 0.10930(14) 0.0413(7) Uani 1 1 d . . .
H23 H 0.7367 0.2531 0.0817 0.050 Uiso 1 1 calc R . .
C24 C 0.6198(2) 0.1695(2) 0.12034(13) 0.0357(6) Uani 1 1 d . . .
H24 H 0.6447 0.1072 0.0998 0.043 Uiso 1 1 calc R . .
C25 C 0.3058(2) 0.01944(18) 0.11808(12) 0.0282(5) Uani 1 1 d . . .
C26 C 0.1996(2) -0.01208(17) 0.14097(13) 0.0272(5) Uani 1 1 d . . .
C27 C 0.0898(2) -0.05653(19) 0.09062(15) 0.0351(6) Uani 1 1 d . . .
H27 H 0.0174 -0.0787 0.1058 0.042 Uiso 1 1 calc R . .
C28 C 0.0857(2) -0.0685(2) 0.01903(14) 0.0378(6) Uani 1 1 d . . .
H28 H 0.0116 -0.1023 -0.0151 0.045 Uiso 1 1 calc R . .
C29 C 0.1889(2) -0.0317(2) -0.00334(14) 0.0378(6) Uani 1 1 d . . .
H29 H 0.1845 -0.0363 -0.0520 0.045 Uiso 1 1 calc R . .
C30 C 0.2981(2) 0.0118(2) 0.04577(13) 0.0358(6) Uani 1 1 d . . .
H30 H 0.3690 0.0370 0.0306 0.043 Uiso 1 1 calc R . .
C31 C 0.5375(2) -0.0349(2) 0.14817(13) 0.0327(6) Uani 1 1 d . . .
C32 C 0.6496(3) -0.0254(2) 0.19043(17) 0.0499(8) Uani 1 1 d . . .
H32 H 0.6778 0.0300 0.2352 0.060 Uiso 1 1 calc R . .
C33 C 0.7198(3) -0.0955(3) 0.16798(19) 0.0600(9) Uani 1 1 d . . .
H33 H 0.7973 -0.0872 0.1966 0.072 Uiso 1 1 calc R . .
C34 C 0.6791(3) -0.1772(3) 0.10466(18) 0.0614(10) Uani 1 1 d . . .
H34 H 0.7276 -0.2261 0.0898 0.074 Uiso 1 1 calc R . .
C35 C 0.5685(3) -0.1884(3) 0.06264(17) 0.0672(11) Uani 1 1 d . . .
H35 H 0.5405 -0.2451 0.0185 0.081 Uiso 1 1 calc R . .
C36 C 0.4976(3) -0.1180(3) 0.08408(15) 0.0514(8) Uani 1 1 d . . .
H36 H 0.4208 -0.1265 0.0547 0.062 Uiso 1 1 calc R . .
C37 C -0.0001(2) 0.39186(19) 0.24948(13) 0.0303(5) Uani 1 1 d . . .
C38 C -0.0437(2) 0.29042(18) 0.24160(12) 0.0266(5) Uani 1 1 d . . .
C39 C -0.1416(2) 0.2664(2) 0.27359(13) 0.0312(5) Uani 1 1 d . . .
H39 H -0.1726 0.1975 0.2682 0.037 Uiso 1 1 calc R . .
C40 C -0.1936(3) 0.3431(2) 0.31319(14) 0.0385(6) Uani 1 1 d . . .
H40 H -0.2597 0.3263 0.3351 0.046 Uiso 1 1 calc R . .
C41 C -0.1506(3) 0.4433(2) 0.32124(15) 0.0415(7) Uani 1 1 d . . .
H41 H -0.1871 0.4953 0.3483 0.050 Uiso 1 1 calc R . .
C42 C -0.0540(3) 0.4678(2) 0.28964(15) 0.0390(6) Uani 1 1 d . . .
H42 H -0.0241 0.5370 0.2953 0.047 Uiso 1 1 calc R . .
C43 C 0.0479(3) 0.3997(2) 0.11431(14) 0.0381(6) Uani 1 1 d . . .
C44 C 0.0869(3) 0.3362(2) 0.05555(15) 0.0424(7) Uani 1 1 d . . .
C45 C 0.0232(3) 0.3196(3) -0.01400(17) 0.0577(9) Uani 1 1 d . . .
H45 H 0.0487 0.2782 -0.0551 0.069 Uiso 1 1 calc R . .
C46 C -0.0751(4) 0.3624(3) -0.0233(2) 0.0692(11) Uani 1 1 d . . .
H46 H -0.1174 0.3493 -0.0707 0.083 Uiso 1 1 calc R . .
C47 C -0.1135(3) 0.4243(3) 0.0353(2) 0.0633(10) Uani 1 1 d . . .
H47 H -0.1812 0.4540 0.0283 0.076 Uiso 1 1 calc R . .
C48 C -0.0524(3) 0.4423(2) 0.10389(18) 0.0498(8) Uani 1 1 d . . .
H48 H -0.0789 0.4842 0.1444 0.060 Uiso 1 1 calc R . .
C49 C 0.1994(3) 0.5527(2) 0.25049(16) 0.0409(6) Uani 1 1 d . . .
C50 C 0.1898(5) 0.6241(3) 0.2199(3) 0.1003(18) Uani 1 1 d . . .
H50 H 0.1405 0.6057 0.1735 0.120 Uiso 1 1 calc R . .
C51 C 0.2548(6) 0.7264(3) 0.2587(4) 0.132(2) Uani 1 1 d . . .
H51 H 0.2460 0.7774 0.2388 0.158 Uiso 1 1 calc R . .
C52 C 0.3293(5) 0.7526(3) 0.3238(3) 0.0957(16) Uani 1 1 d . . .
H52 H 0.3725 0.8214 0.3491 0.115 Uiso 1 1 calc R . .
C53 C 0.3416(4) 0.6809(3) 0.3524(2) 0.0704(11) Uani 1 1 d . . .
H53 H 0.3942 0.6989 0.3977 0.085 Uiso 1 1 calc R . .
C54 C 0.2782(3) 0.5814(3) 0.31605(18) 0.0586(9) Uani 1 1 d . . .
H54 H 0.2889 0.5312 0.3365 0.070 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 0.0000 0.0000 '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'
P P 0.1023 0.0942 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 S1 102.56(8) . . ?
O1 Zn1 S5 104.57(9) . . ?
S1 Zn1 S5 123.69(6) . . ?
O1 Zn1 S4 99.51(8) . . ?
S1 Zn1 S4 109.87(6) . . ?
S5 Zn1 S4 112.92(6) . . ?
S2 Zn2 S4 122.27(3) . . ?
S2 Zn2 S3 113.43(5) . . ?
S4 Zn2 S3 113.82(6) . . ?
S2 Zn2 P2 132.11(6) . . ?
S4 Zn2 P2 86.59(6) . . ?
S3 Zn2 P2 80.79(6) . . ?
S6 Zn3 S3 122.85(5) . . ?
S6 Zn3 P3 91.11(4) . . ?
S3 Zn3 P3 118.86(4) . . ?
S6 Zn3 S5 111.82(3) . . ?
S3 Zn3 S5 118.15(6) . . ?
P3 Zn3 S5 84.34(7) . . ?
C2 S1 Zn1 102.76(10) . . ?
C8 S2 Zn2 103.14(10) . . ?
C20 S3 Zn3 102.66(11) . . ?
C20 S3 Zn2 106.04(9) . . ?
Zn3 S3 Zn2 116.16(4) . . ?
C26 S4 Zn2 99.00(9) . . ?
C26 S4 Zn1 104.38(8) . . ?
Zn2 S4 Zn1 90.57(8) . . ?
C38 S5 Zn1 99.97(10) . . ?
C38 S5 Zn3 102.94(10) . . ?
Zn1 S5 Zn3 102.43(5) . . ?
C44 S6 Zn3 97.87(9) . . ?
O1 P1 C13 109.38(11) . . ?
O1 P1 C7 113.64(10) . . ?
C13 P1 C7 108.69(13) . . ?
O1 P1 C1 110.58(10) . . ?
C13 P1 C1 105.98(12) . . ?
C7 P1 C1 108.28(11) . . ?
C19 P2 C31 106.29(14) . . ?
C19 P2 C25 104.29(12) . . ?
C31 P2 C25 105.80(13) . . ?
C19 P2 Zn2 106.76(10) . . ?
C31 P2 Zn2 133.69(9) . . ?
C25 P2 Zn2 96.40(10) . . ?
C37 P3 C49 108.01(13) . . ?
C37 P3 C43 104.23(14) . . ?
C49 P3 C43 108.97(13) . . ?
C37 P3 Zn3 106.10(10) . . ?
C49 P3 Zn3 129.23(12) . . ?
C43 P3 Zn3 97.57(10) . . ?
P1 O1 Zn1 118.49(10) . . ?
C6 C1 C2 119.6(2) . . ?
C6 C1 P1 118.98(18) . . ?
C2 C1 P1 121.34(18) . . ?
C1 C2 C3 118.2(2) . . ?
C1 C2 S1 124.80(18) . . ?
C3 C2 S1 116.90(18) . . ?
C4 C3 C2 121.2(2) . . ?
C3 C4 C5 120.6(2) . . ?
C4 C5 C6 119.6(3) . . ?
C5 C6 C1 120.6(2) . . ?
C12 C7 C8 119.7(2) . . ?
C12 C7 P1 119.15(18) . . ?
C8 C7 P1 121.11(17) . . ?
C9 C8 C7 118.3(2) . . ?
C9 C8 S2 117.31(19) . . ?
C7 C8 S2 124.29(19) . . ?
C10 C9 C8 121.0(2) . . ?
C11 C10 C9 120.6(3) . . ?
C10 C11 C12 119.5(2) . . ?
C11 C12 C7 120.8(2) . . ?
C14 C13 C18 120.3(2) . . ?
C14 C13 P1 117.74(19) . . ?
C18 C13 P1 121.81(19) . . ?
C15 C14 C13 119.8(3) . . ?
C14 C15 C16 119.9(3) . . ?
C17 C16 C15 120.5(2) . . ?
C16 C17 C18 120.3(3) . . ?
C13 C18 C17 119.3(2) . . ?
C24 C19 C20 118.8(2) . . ?
C24 C19 P2 123.8(2) . . ?
C20 C19 P2 117.34(19) . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 S3 119.1(2) . . ?
C19 C20 S3 120.70(19) . . ?
C20 C21 C22 120.2(3) . . ?
C23 C22 C21 120.2(3) . . ?
C24 C23 C22 119.8(3) . . ?
C23 C24 C19 120.7(3) . . ?
C26 C25 C30 119.1(2) . . ?
C26 C25 P2 120.44(19) . . ?
C30 C25 P2 120.36(19) . . ?
C25 C26 C27 119.3(2) . . ?
C25 C26 S4 122.70(19) . . ?
C27 C26 S4 118.0(2) . . ?
C28 C27 C26 120.6(3) . . ?
C27 C28 C29 120.5(2) . . ?
C30 C29 C28 119.4(3) . . ?
C29 C30 C25 120.9(3) . . ?
C36 C31 C32 118.3(3) . . ?
C36 C31 P2 123.8(2) . . ?
C32 C31 P2 117.8(2) . . ?
C33 C32 C31 120.5(3) . . ?
C34 C33 C32 120.5(3) . . ?
C33 C34 C35 119.9(3) . . ?
C34 C35 C36 120.2(3) . . ?
C35 C36 C31 120.5(3) . . ?
C38 C37 C42 119.7(2) . . ?
C38 C37 P3 117.87(18) . . ?
C42 C37 P3 122.5(2) . . ?
C37 C38 C39 119.3(2) . . ?
C37 C38 S5 122.32(19) . . ?
C39 C38 S5 118.3(2) . . ?
C40 C39 C38 120.0(3) . . ?
C41 C40 C39 120.9(3) . . ?
C40 C41 C42 119.6(3) . . ?
C41 C42 C37 120.6(3) . . ?
C48 C43 C44 120.8(3) . . ?
C48 C43 P3 120.3(2) . . ?
C44 C43 P3 118.8(2) . . ?
C43 C44 C45 117.4(3) . . ?
C43 C44 S6 125.4(2) . . ?
C45 C44 S6 117.2(3) . . ?
C46 C45 C44 121.0(3) . . ?
C45 C46 C47 121.0(3) . . ?
C48 C47 C46 119.2(4) . . ?
C47 C48 C43 120.5(3) . . ?
C50 C49 C54 118.7(3) . . ?
C50 C49 P3 122.7(3) . . ?
C54 C49 P3 118.4(2) . . ?
C49 C50 C51 118.8(4) . . ?
C52 C51 C50 121.0(4) . . ?
C53 C52 C51 119.8(4) . . ?
C52 C53 C54 120.1(4) . . ?
C53 C54 C49 121.5(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.007(2) . ?
Zn1 S1 2.2739(15) . ?
Zn1 S5 2.3207(17) . ?
Zn1 S4 2.3585(17) . ?
Zn2 S2 2.238(2) . ?
Zn2 S4 2.3569(18) . ?
Zn2 S3 2.431(2) . ?
Zn2 P2 2.437(2) . ?
Zn3 S6 2.275(2) . ?
Zn3 S3 2.2910(18) . ?
Zn3 P3 2.358(2) . ?
Zn3 S5 2.412(2) . ?
S1 C2 1.765(3) . ?
S2 C8 1.781(3) . ?
S3 C20 1.796(3) . ?
S4 C26 1.788(3) . ?
S5 C38 1.798(3) . ?
S6 C44 1.779(4) . ?
P1 O1 1.520(2) . ?
P1 C13 1.791(3) . ?
P1 C7 1.802(3) . ?
P1 C1 1.814(3) . ?
P2 C19 1.806(3) . ?
P2 C31 1.812(3) . ?
P2 C25 1.817(3) . ?
P3 C37 1.808(3) . ?
P3 C49 1.812(3) . ?
P3 C43 1.821(3) . ?
C1 C6 1.399(3) . ?
C1 C2 1.402(3) . ?
C2 C3 1.407(3) . ?
C3 C4 1.366(4) . ?
C4 C5 1.380(4) . ?
C5 C6 1.386(4) . ?
C7 C12 1.396(3) . ?
C7 C8 1.411(3) . ?
C8 C9 1.391(4) . ?
C9 C10 1.386(4) . ?
C10 C11 1.376(4) . ?
C11 C12 1.380(4) . ?
C13 C14 1.387(4) . ?
C13 C18 1.392(4) . ?
C14 C15 1.384(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.371(4) . ?
C17 C18 1.392(4) . ?
C19 C24 1.401(3) . ?
C19 C20 1.408(4) . ?
C20 C21 1.373(4) . ?
C21 C22 1.398(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.379(4) . ?
C25 C26 1.397(3) . ?
C25 C30 1.408(4) . ?
C26 C27 1.397(4) . ?
C27 C28 1.381(4) . ?
C28 C29 1.387(4) . ?
C29 C30 1.381(4) . ?
C31 C36 1.385(4) . ?
C31 C32 1.390(4) . ?
C32 C33 1.370(4) . ?
C33 C34 1.366(5) . ?
C34 C35 1.367(5) . ?
C35 C36 1.377(4) . ?
C37 C38 1.395(4) . ?
C37 C42 1.396(4) . ?
C38 C39 1.398(3) . ?
C39 C40 1.385(4) . ?
C40 C41 1.376(4) . ?
C41 C42 1.382(4) . ?
C43 C48 1.395(4) . ?
C43 C44 1.398(4) . ?
C44 C45 1.410(4) . ?
C45 C46 1.372(5) . ?
C46 C47 1.382(6) . ?
C47 C48 1.377(5) . ?
C49 C50 1.361(5) . ?
C49 C54 1.382(4) . ?
C50 C51 1.417(6) . ?
C51 C52 1.357(7) . ?
C52 C53 1.344(6) . ?
C53 C54 1.376(5) . ?
