#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/11/2201198.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_2201198
loop_
_publ_author_name
'Beer, Stephan'
'Lai, Chian Sing'
'Halbach, Tobias S.'
'Tiekink, Edward R. T.'
_publ_section_title
μ-Bis(diphenylphosphino)ethane-P,P'-bis[bis(O-isopropyldithiocarbonato-S,S')zinc(II)]
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m194
_journal_page_last               m196
_journal_paper_doi               10.1107/S1600536802005974
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Zn2 (C4 H7 O1 S2)4 (C26 H24 P2)]'
_chemical_formula_moiety         'C42 H52 O4 P2 S8 Zn2'
_chemical_formula_sum            'C42 H52 O4 P2 S8 Zn2'
_chemical_formula_weight         1070.00
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.7120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1205(6)
_cell_length_b                   17.7659(9)
_cell_length_c                   24.9002(13)
_cell_measurement_reflns_used    14333
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     4913.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF92 PATTY (Beurskens et al., 1992)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            40815
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         14333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.97
_refine_ls_R_factor_all          0.075
_refine_ls_R_factor_gt           0.045
_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)+(0.0487P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.097
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                9844
_reflns_number_total             14333
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn6092.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201198
_cod_database_fobs_code          2201198
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_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
Zn1 0.60957(2) 0.520081(15) 0.372022(12) 0.02813(8) Uani d . 1 . . Zn
Zn2 0.89935(2) 0.588634(15) 0.118504(12) 0.02784(8) Uani d . 1 . . Zn
S1 0.42908(6) 0.46039(3) 0.34542(3) 0.03315(15) Uani d . 1 . . S
S2 0.43299(6) 0.60403(4) 0.40540(3) 0.03489(15) Uani d . 1 . . S
S3 0.71062(6) 0.50205(4) 0.45522(3) 0.03372(15) Uani d . 1 . . S
S4 0.77054(6) 0.41573(3) 0.35855(3) 0.03029(14) Uani d . 1 . . S
S5 0.77395(6) 0.60953(3) 0.04274(2) 0.02888(13) Uani d . 1 . . S
S6 0.74639(6) 0.69429(3) 0.14354(2) 0.03039(14) Uani d . 1 . . S
S7 1.08298(5) 0.64761(3) 0.13975(3) 0.03349(15) Uani d . 1 . . S
S8 1.06841(5) 0.51119(4) 0.07173(3) 0.03746(16) Uani d . 1 . . S
P1 0.68186(5) 0.61600(3) 0.31307(2) 0.02286(12) Uani d . 1 . . P
P2 0.82959(5) 0.48994(3) 0.17617(2) 0.02352(13) Uani d . 1 . . P
O1 0.23773(15) 0.52945(10) 0.37105(8) 0.0410(5) Uani d . 1 . . O
O2 0.86072(17) 0.39445(10) 0.45849(8) 0.0446(5) Uani d . 1 . . O
O3 0.62439(16) 0.71680(10) 0.05081(7) 0.0369(4) Uani d . 1 . . O
O4 1.26919(15) 0.57751(10) 0.10961(8) 0.0407(5) Uani d . 1 . . O
C1 0.3565(2) 0.53405(13) 0.37486(10) 0.0309(5) Uani d . 1 . . C
C2 0.1647(2) 0.59324(16) 0.38845(14) 0.0476(8) Uani d . 1 . . C
H2 0.2036 0.6165 0.4215 0.0610(14) Uiso calc R 1 . . H
C3 0.0449(3) 0.5595(2) 0.40155(16) 0.0630(10) Uani d . 1 . . C
H3A 0.0568 0.5232 0.4309 0.0732(17) Uiso calc R 1 . . H
H3B 0.0096 0.5339 0.3697 0.0732(17) Uiso calc R 1 . . H
H3C -0.0093 0.5996 0.4125 0.0732(17) Uiso calc R 1 . . H
C4 0.1576(3) 0.64972(19) 0.34403(17) 0.0684(11) Uani d . 1 . . C
H4A 0.2384 0.6690 0.3379 0.0732(17) Uiso calc R 1 . . H
H4B 0.1054 0.6914 0.3539 0.0732(17) Uiso calc R 1 . . H
H4C 0.1244 0.6258 0.3111 0.0732(17) Uiso calc R 1 . . H
C5 0.7887(2) 0.43275(13) 0.42516(10) 0.0279(5) Uani d . 1 . . C
C6 0.9285(3) 0.32800(16) 0.44087(13) 0.0499(8) Uani d . 1 . . C
H6 0.8911 0.3084 0.4063 0.0610(14) Uiso calc R 1 . . H
C7 0.9154(3) 0.27161(18) 0.48407(16) 0.0669(10) Uani d . 1 . . C
H7A 0.8301 0.2592 0.4869 0.0732(17) Uiso calc R 1 . . H
H7B 0.9473 0.2924 0.5183 0.0732(17) Uiso calc R 1 . . H
H7C 0.9602 0.2260 0.4755 0.0732(17) Uiso calc R 1 . . H
C8 1.0535(3) 0.3511(2) 0.43289(16) 0.0718(11) Uani d . 1 . . C
H8A 1.0547 0.3882 0.4038 0.0732(17) Uiso calc R 1 . . H
H8B 1.1010 0.3070 0.4234 0.0732(17) Uiso calc R 1 . . H
H8C 1.0880 0.3733 0.4662 0.0732(17) Uiso calc R 1 . . H
C9 0.7069(2) 0.67834(12) 0.07855(9) 0.0240(5) Uani d . 1 . . C
C10 0.5618(2) 0.78253(13) 0.07322(10) 0.0344(6) Uani d . 1 . . C
H10 0.5976 0.7951 0.1097 0.0610(14) Uiso calc R 1 . . H
C11 0.4334(3) 0.7606(2) 0.07690(14) 0.0594(9) Uani d . 1 . . C
H11A 0.4273 0.7191 0.1026 0.0732(17) Uiso calc R 1 . . H
H11B 0.4011 0.7445 0.0415 0.0732(17) Uiso calc R 1 . . H
H11C 0.3872 0.8038 0.0891 0.0732(17) Uiso calc R 1 . . H
C12 0.5817(3) 0.84506(16) 0.03543(13) 0.0529(8) Uani d . 1 . . C
H12A 0.6679 0.8563 0.0352 0.0732(17) Uiso calc R 1 . . H
H12B 0.5382 0.8898 0.0469 0.0732(17) Uiso calc R 1 . . H
H12C 0.5521 0.8305 -0.0008 0.0732(17) Uiso calc R 1 . . H
C13 1.1504(2) 0.57579(13) 0.10592(11) 0.0317(5) Uani d . 1 . . C
C14 1.3384(2) 0.51148(17) 0.09214(14) 0.0473(8) Uani d . 1 . . C
H14 1.2988 0.4891 0.0590 0.0610(14) Uiso calc R 1 . . H
C15 1.3412(3) 0.45541(18) 0.13690(17) 0.0662(11) Uani d . 1 . . C
H15A 1.2592 0.4381 0.1427 0.0732(17) Uiso calc R 1 . . H
H15B 1.3751 0.4790 0.1698 0.0732(17) Uiso calc R 1 . . H
H15C 1.3912 0.4124 0.1275 0.0732(17) Uiso calc R 1 . . H
C16 1.4612(3) 0.5417(2) 0.07998(16) 0.0610(10) Uani d . 1 . . C
H16A 1.4532 0.5780 0.0504 0.0732(17) Uiso calc R 1 . . H
H16B 1.5131 0.5001 0.0696 0.0732(17) Uiso calc R 1 . . H
H16C 1.4970 0.5667 0.1120 0.0732(17) Uiso calc R 1 . . H
C17 0.7859(2) 0.58101(12) 0.26377(9) 0.0256(5) Uani d . 1 . . C
H17A 0.8164 0.6239 0.2430 0.0610(14) Uiso calc R 1 . . H
H17B 0.8556 0.5566 0.2829 0.0610(14) Uiso calc R 1 . . H
C18 0.7246(2) 0.52459(12) 0.22520(9) 0.0254(5) Uani d . 1 . . C
H18A 0.6551 0.5490 0.2060 0.0610(14) Uiso calc R 1 . . H
H18B 0.6941 0.4816 0.2459 0.0610(14) Uiso calc R 1 . . H
C19 0.5657(2) 0.66671(13) 0.27345(9) 0.0279(5) Uani d . 1 . . C
C20 0.5775(3) 0.74224(14) 0.26002(11) 0.0376(6) Uani d . 1 . . C
H20 0.6480 0.7693 0.2712 0.0488(11) Uiso calc R 1 . . H
C21 0.4848(3) 0.77795(17) 0.22994(12) 0.0497(8) Uani d . 1 . . C
H21 0.4928 0.8294 0.2204 0.0488(11) Uiso calc R 1 . . H
C22 0.3828(3) 0.73941(18) 0.21405(12) 0.0509(8) Uani d . 1 . . C
H22 0.3197 0.7644 0.1942 0.0488(11) Uiso calc R 1 . . H
C23 0.3715(3) 0.66437(18) 0.22680(12) 0.0494(8) Uani d . 1 . . C
H23 0.3013 0.6373 0.2151 0.0488(11) Uiso calc R 1 . . H
C24 0.4626(2) 0.62844(15) 0.25670(11) 0.0367(6) Uani d . 1 . . C
H24 0.4541 0.5768 0.2658 0.0488(11) Uiso calc R 1 . . H
C25 0.7631(2) 0.68828(12) 0.35101(9) 0.0248(5) Uani d . 1 . . C
C26 0.8528(2) 0.73250(14) 0.33072(11) 0.0351(6) Uani d . 1 . . C
H26 0.8787 0.7236 0.2955 0.0488(11) Uiso calc R 1 . . H
C27 0.9048(3) 0.78950(14) 0.36147(12) 0.0400(6) Uani d . 1 . . C
H27 0.9660 0.8198 0.3472 0.0488(11) Uiso calc R 1 . . H
C28 0.8687(2) 0.80274(14) 0.41281(11) 0.0378(6) Uani d . 1 . . C
H28 0.9044 0.8422 0.4338 0.0488(11) Uiso calc R 1 . . H
C29 0.7814(3) 0.75872(15) 0.43324(11) 0.0451(7) Uani d . 1 . . C
H29 0.7567 0.7675 0.4687 0.0488(11) Uiso calc R 1 . . H
C30 0.7286(2) 0.70169(14) 0.40299(11) 0.0373(6) Uani d . 1 . . C
H30 0.6681 0.6713 0.4178 0.0488(11) Uiso calc R 1 . . H
C31 0.7453(2) 0.41935(12) 0.13720(10) 0.0278(5) Uani d . 1 . . C
C32 0.7686(2) 0.41195(13) 0.08295(10) 0.0349(6) Uani d . 1 . . C
H32 0.8272 0.4430 0.0675 0.0488(11) Uiso calc R 1 . . H
C33 0.7063(3) 0.35938(16) 0.05175(12) 0.0476(7) Uani d . 1 . . C
H33 0.7212 0.3549 0.0146 0.0488(11) Uiso calc R 1 . . H
C34 0.6227(3) 0.31347(16) 0.07410(13) 0.0553(9) Uani d . 1 . . C
H34 0.5806 0.2772 0.0524 0.0488(11) Uiso calc R 1 . . H
C35 0.5997(3) 0.31978(16) 0.12767(13) 0.0494(8) Uani d . 1 . . C
H35 0.5425 0.2875 0.1430 0.0488(11) Uiso calc R 1 . . H
C36 0.6595(2) 0.37302(14) 0.15913(11) 0.0376(6) Uani d . 1 . . C
H36 0.6420 0.3781 0.1959 0.0488(11) Uiso calc R 1 . . H
C37 0.9423(2) 0.43951(13) 0.21752(9) 0.0285(5) Uani d . 1 . . C
C38 0.9184(3) 0.37061(15) 0.24140(11) 0.0406(7) Uani d . 1 . . C
H38 0.8426 0.3469 0.2349 0.0488(11) Uiso calc R 1 . . H
C39 1.0064(3) 0.33672(17) 0.27495(12) 0.0510(8) Uani d . 1 . . C
H39 0.9896 0.2902 0.2918 0.0488(11) Uiso calc R 1 . . H
C40 1.1168(3) 0.36966(18) 0.28388(12) 0.0523(8) Uani d . 1 . . C
H40 1.1766 0.3457 0.3064 0.0488(11) Uiso calc R 1 . . H
C41 1.1410(3) 0.43748(18) 0.26013(13) 0.0518(8) Uani d . 1 . . C
H41 1.2175 0.4604 0.2663 0.0488(11) Uiso calc R 1 . . H
C42 1.0537(3) 0.47255(15) 0.22712(11) 0.0399(6) Uani d . 1 . . C
H42 1.0707 0.5196 0.2110 0.0488(11) 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'
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_publ_flag
S1 Zn1 S2 72.73(2) y
S1 Zn1 S3 124.10(3) y
S1 Zn1 S4 103.08(2) y
S1 Zn1 P1 117.03(2) y
S2 Zn1 S3 97.62(2) y
S2 Zn1 S4 165.88(2) y
S2 Zn1 P1 93.84(2) y
S3 Zn1 P1 118.51(3) y
S3 Zn1 S4 73.26(2) y
S4 Zn1 P1 99.98(2) y
S5 Zn2 S6 73.02(2) y
S5 Zn2 S7 126.72(3) y
S5 Zn2 S8 97.90(2) y
S5 Zn2 P2 113.66(2) y
S6 Zn2 S7 101.23(2) y
S6 Zn2 S8 163.32(2) y
S6 Zn2 P2 98.49(2) y
S7 Zn2 S8 72.59(2) y
S7 Zn2 P2 119.54(2) y
S8 Zn2 P2 97.99(2) y
Zn1 S1 C1 87.01(8) y
Zn1 S2 C1 78.79(9) y
Zn1 S3 C5 86.74(9) y
Zn1 S4 C5 78.32(8) y
Zn2 S5 C9 87.15(8) y
Zn2 S6 C9 78.10(8) y
Zn2 S7 C13 87.31(8) y
Zn2 S8 C13 78.51(9) y
C25 P1 C19 104.76(11) ?
C25 P1 C17 105.94(11) ?
C19 P1 C17 104.96(11) ?
C25 P1 Zn1 110.86(8) ?
C19 P1 Zn1 115.46(8) ?
C17 P1 Zn1 114.00(8) ?
C31 P2 C37 106.62(11) ?
C31 P2 C18 104.98(11) ?
C37 P2 C18 103.38(11) ?
C31 P2 Zn2 110.80(8) ?
C37 P2 Zn2 117.48(9) ?
C18 P2 Zn2 112.58(7) ?
C1 O1 C2 119.6(2) ?
C5 O2 C6 122.0(2) ?
C9 O3 C10 122.73(18) ?
C13 O4 C14 119.61(19) ?
S1 C1 S2 121.47(14) y
S1 C1 O1 114.17(18) y
S2 C1 O1 124.36(19) y
O1 C2 C4 108.1(3) ?
O1 C2 C3 105.2(2) ?
C4 C2 C3 114.2(3) ?
O1 C2 H2 109.7 ?
C4 C2 H2 109.7 ?
C3 C2 H2 109.7 ?
C2 C3 H3A 109.5 ?
C2 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
C2 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
C2 C4 H4A 109.5 ?
C2 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
C2 C4 H4C 109.5 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
S3 C5 S4 121.47(14) y
S3 C5 O2 113.90(18) y
S4 C5 O2 124.62(18) y
C8 C6 O2 108.4(3) ?
C8 C6 C7 114.3(3) ?
O2 C6 C7 104.8(3) ?
C8 C6 H6 109.7 ?
O2 C6 H6 109.7 ?
C7 C6 H6 109.7 ?
C6 C7 H7A 109.5 ?
C6 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
C6 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
C6 C8 H8A 109.5 ?
C6 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C6 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
S5 C9 S6 121.57(13) ?
S5 C9 O3 114.17(17) ?
S6 C9 O3 124.25(17) ?
C12 C10 O3 105.4(2) ?
C12 C10 C11 114.1(2) ?
O3 C10 C11 106.7(2) ?
C12 C10 H10 110.2 ?
O3 C10 H10 110.2 ?
C11 C10 H10 110.2 ?
C10 C11 H11A 109.5 ?
C10 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
C10 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
C10 C12 H12A 109.5 ?
C10 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
C10 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
S7 C13 S8 121.20(14) y
S7 C13 O4 114.01(18) y
S8 C13 O4 124.79(19) y
O4 C14 C15 107.6(3) ?
O4 C14 C16 105.3(2) ?
C15 C14 C16 113.5(3) ?
O4 C14 H14 110.1 ?
C15 C14 H14 110.1 ?
C16 C14 H14 110.1 ?
C14 C15 H15A 109.5 ?
C14 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C14 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C14 C16 H16A 109.5 ?
C14 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C14 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
C18 C17 P1 111.51(16) ?
C18 C17 H17A 109.3 ?
P1 C17 H17A 109.3 ?
C18 C17 H17B 109.3 ?
P1 C17 H17B 109.3 ?
H17A C17 H17B 108.0 ?
C17 C18 P2 111.10(16) ?
C17 C18 H18A 109.4 ?
P2 C18 H18A 109.4 ?
C17 C18 H18B 109.4 ?
P2 C18 H18B 109.4 ?
H18A C18 H18B 108.0 ?
C24 C19 C20 119.3(2) ?
C24 C19 P1 118.46(18) ?
C20 C19 P1 122.3(2) ?
C19 C20 C21 119.4(3) ?
C19 C20 H20 120.3 ?
C21 C20 H20 120.3 ?
C22 C21 C20 120.6(3) ?
C22 C21 H21 119.7 ?
C20 C21 H21 119.7 ?
C21 C22 C23 120.1(3) ?
C21 C22 H22 120.0 ?
C23 C22 H22 120.0 ?
C22 C23 C24 119.8(3) ?
C22 C23 H23 120.1 ?
C24 C23 H23 120.1 ?
C19 C24 C23 120.8(3) ?
C19 C24 H24 119.6 ?
C23 C24 H24 119.6 ?
C26 C25 C30 118.6(2) ?
C26 C25 P1 124.24(19) ?
C30 C25 P1 117.08(18) ?
C27 C26 C25 120.3(2) ?
C27 C26 H26 119.8 ?
C25 C26 H26 119.8 ?
C28 C27 C26 120.4(2) ?
C28 C27 H27 119.8 ?
C26 C27 H27 119.8 ?
C29 C28 C27 119.5(2) ?
C29 C28 H28 120.3 ?
C27 C28 H28 120.3 ?
C28 C29 C30 120.7(3) ?
C28 C29 H29 119.7 ?
C30 C29 H29 119.7 ?
C29 C30 C25 120.4(2) ?
C29 C30 H30 119.8 ?
C25 C30 H30 119.8 ?
C36 C31 C32 119.1(2) ?
C36 C31 P2 122.98(19) ?
C32 C31 P2 117.89(18) ?
C33 C32 C31 119.9(2) ?
C33 C32 H32 120.1 ?
C31 C32 H32 120.1 ?
C34 C33 C32 120.3(3) ?
C34 C33 H33 119.8 ?
C32 C33 H33 119.8 ?
C33 C34 C35 120.4(3) ?
C33 C34 H34 119.8 ?
C35 C34 H34 119.8 ?
C34 C35 C36 120.0(3) ?
C34 C35 H35 120.0 ?
C36 C35 H35 120.0 ?
C35 C36 C31 120.3(3) ?
C35 C36 H36 119.9 ?
C31 C36 H36 119.9 ?
C42 C37 C38 119.2(2) ?
C42 C37 P2 118.47(18) ?
C38 C37 P2 122.3(2) ?
C37 C38 C39 119.5(3) ?
C37 C38 H38 120.2 ?
C39 C38 H38 120.2 ?
C40 C39 C38 120.8(3) ?
C40 C39 H39 119.6 ?
C38 C39 H39 119.6 ?
C39 C40 C41 119.8(3) ?
C39 C40 H40 120.1 ?
C41 C40 H40 120.1 ?
C40 C41 C42 120.2(3) ?
C40 C41 H41 119.9 ?
C42 C41 H41 119.9 ?
C37 C42 C41 120.5(3) ?
C37 C42 H42 119.8 ?
C41 C42 H42 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 S1 . 2.3380(7) y
Zn1 S2 . 2.6316(7) y
Zn1 S3 . 2.3317(7) y
Zn1 S4 . 2.6097(7) y
Zn1 P1 . 2.4118(7) y
Zn2 S5 . 2.3222(7) y
Zn2 S6 . 2.6279(6) y
Zn2 S7 . 2.3335(7) y
Zn2 S8 . 2.6440(7) y
Zn2 P2 . 2.4173(7) y
S1 C1 . 1.719(3) y
S2 C1 . 1.669(2) y
S3 C5 . 1.700(2) y
S4 C5 . 1.689(3) y
S5 C9 . 1.706(2) y
S6 C9 . 1.681(2) y
S7 C13 . 1.720(3) y
S8 C13 . 1.673(2) y
P1 C25 . 1.810(2) ?
P1 C19 . 1.825(2) ?
P1 C17 . 1.835(2) y
P2 C31 . 1.818(2) ?
P2 C37 . 1.820(2) ?
P2 C18 . 1.835(2) y
O1 C1 . 1.323(3) y
O1 C2 . 1.471(3) y
O2 C5 . 1.315(3) y
O2 C6 . 1.478(3) y
O3 C9 . 1.314(3) y
O3 C10 . 1.482(3) y
O4 C13 . 1.320(3) y
O4 C14 . 1.480(3) y
C2 C4 . 1.493(5) ?
C2 C3 . 1.510(4) ?
C2 H2 . 1.0000 ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C6 C8 . 1.472(5) ?
C6 C7 . 1.482(5) ?
C6 H6 . 1.0000 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C10 C12 . 1.479(4) ?
C10 C11 . 1.487(4) ?
C10 H10 . 1.0000 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C14 C15 . 1.494(5) ?
C14 C16 . 1.511(4) ?
C14 H14 . 1.0000 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C18 . 1.526(3) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 C24 . 1.380(3) ?
C19 C20 . 1.391(3) ?
C20 C21 . 1.397(4) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.368(4) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.378(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.385(4) ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
C25 C26 . 1.384(3) ?
C25 C30 . 1.388(3) ?
C26 C27 . 1.380(3) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.378(4) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.364(4) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.377(3) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C36 . 1.391(3) ?
C31 C32 . 1.394(3) ?
C32 C33 . 1.380(4) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.374(4) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.375(4) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.379(4) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
C37 C42 . 1.381(4) ?
C37 C38 . 1.392(3) ?
C38 C39 . 1.393(4) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.368(5) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.374(4) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.389(4) ?
C41 H41 . 0.9500 ?
C42 H42 . 0.9500 ?
