#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:24:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179894 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/90/7019022.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_7019022
loop_
_publ_author_name
'Tang, Xiao-Yan'
'Yuan, Rong-Xin'
'Chen, Jin-Xiang'
'Zhao, Wei'
'Zheng, Ai-Xia'
'Yu, Miao'
'Li, Hong-Xi'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
_publ_section_title
;
 Group 12 metal zwitterionic thiolate compounds: preparation and
 structural characterization.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6162
_journal_page_last               6172
_journal_paper_doi               10.1039/c2dt30313b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C54 H78 N6 S6 Zn2, 2(C3 H7 N O), 4(F6 P), 2(H2 O)'
_chemical_formula_sum            'C60 H96 F24 N8 O4 P4 S6 Zn2'
_chemical_formula_weight         1896.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 131.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.959(8)
_cell_length_b                   9.5325(19)
_cell_length_c                   28.966(6)
_cell_measurement_reflns_used    10892
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0132
_cell_volume                     8090(5)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0966
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38726
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.9127
_exptl_absorpt_correction_T_min  0.8290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7402
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0672P)²+39.1098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                5609
_reflns_number_total             7402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30313b.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7019022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.05136(2) 0.60362(7) 0.28942(3) 0.0267(2) Uani 1 1 d . . .
P1 P 0.22530(6) 0.97421(18) 0.35307(8) 0.0368(4) Uani 1 1 d . . .
P2 P 0.13367(5) 0.99141(18) 0.59326(8) 0.0362(4) Uani 1 1 d . . .
S1 S 0.05988(5) 0.84427(16) 0.29445(7) 0.0317(4) Uani 1 1 d . . .
S2 S 0.10487(5) 0.43152(16) 0.32912(7) 0.0316(4) Uani 1 1 d . . .
S3 S 0.00815(5) 0.58071(15) 0.32092(6) 0.0265(3) Uani 1 1 d . . .
O1 O 0.06415(18) 0.4628(6) 0.5275(3) 0.0575(14) Uani 1 1 d . . .
O2 O 0.0082(3) 0.3283(7) 0.5419(4) 0.077(2) Uani 1 1 d D . .
H32 H -0.011(3) 0.378(9) 0.528(4) 0.08(4) Uiso 1 1 d D . .
H31 H 0.028(2) 0.369(7) 0.550(3) 0.04(2) Uiso 1 1 d D . .
F1 F 0.17924(19) 1.0145(6) 0.2878(2) 0.109(2) Uani 1 1 d . . .
F2 F 0.27064(17) 0.9331(6) 0.4185(2) 0.104(2) Uani 1 1 d . . .
F3 F 0.2515(2) 1.0862(5) 0.3464(3) 0.0878(18) Uani 1 1 d . . .
F4 F 0.19898(19) 0.8621(5) 0.3591(3) 0.0825(16) Uani 1 1 d . . .
F5 F 0.23453(18) 0.8571(5) 0.3237(3) 0.0752(15) Uani 1 1 d . . .
F6 F 0.21574(18) 1.0926(5) 0.3815(2) 0.0703(14) Uani 1 1 d . . .
F7 F 0.10972(15) 1.0067(6) 0.52304(19) 0.0701(14) Uani 1 1 d . . .
F8 F 0.15775(14) 0.9770(6) 0.66336(19) 0.0697(14) Uani 1 1 d . . .
F9 F 0.09874(14) 0.8721(4) 0.5762(2) 0.0644(13) Uani 1 1 d . . .
F10 F 0.16888(14) 1.1119(4) 0.6102(2) 0.0612(12) Uani 1 1 d . . .
F11 F 0.16799(13) 0.8776(4) 0.6030(2) 0.0539(11) Uani 1 1 d . . .
F12 F 0.09976(13) 1.1066(4) 0.5839(2) 0.0519(10) Uani 1 1 d . . .
N1 N 0.23587(19) 1.0068(6) 0.5442(2) 0.0451(15) Uani 1 1 d . . .
N2 N 0.18491(17) 0.5048(6) 0.2089(2) 0.0398(10) Uani 1 1 d . . .
N3 N -0.02074(16) 0.0040(5) 0.3770(2) 0.0264(11) Uani 1 1 d . . .
N4 N 0.10373(18) 0.4634(6) 0.4957(2) 0.0431(14) Uani 1 1 d . . .
C1 C 0.11084(19) 0.8876(6) 0.3678(3) 0.0271(13) Uani 1 1 d . . .
C2 C 0.1376(2) 0.7914(6) 0.4150(3) 0.0362(15) Uani 1 1 d . A .
H2 H 0.1284 0.6959 0.4076 0.043 Uiso 1 1 calc R . .
C3 C 0.1775(2) 0.8301(7) 0.4725(3) 0.0407(16) Uani 1 1 d . . .
H3 H 0.1951 0.7624 0.5043 0.049 Uiso 1 1 calc R A .
C4 C 0.1912(2) 0.9674(7) 0.4830(3) 0.0372(15) Uani 1 1 d . A .
C5 C 0.1649(2) 1.0653(7) 0.4370(3) 0.0370(15) Uani 1 1 d . . .
H5 H 0.1746 1.1603 0.4443 0.044 Uiso 1 1 calc R A .
C6 C 0.12512(19) 1.0262(6) 0.3808(3) 0.0304(14) Uani 1 1 d . A .
H6 H 0.1068 1.0955 0.3501 0.037 Uiso 1 1 calc R . .
C7A C 0.2541(8) 0.898(3) 0.5908(10) 0.0556(18) Uani 0.389(8) 1 d P A 1
H7A1 H 0.2649 0.8190 0.5817 0.083 Uiso 0.389(8) 1 calc PR A 1
H7A2 H 0.2301 0.8664 0.5906 0.083 Uiso 0.389(8) 1 calc PR A 1
H7A3 H 0.2796 0.9367 0.6312 0.083 Uiso 0.389(8) 1 calc PR A 1
C7 C 0.2436(5) 0.9428(17) 0.5958(6) 0.0556(18) Uani 0.611(8) 1 d P A 2
H7A H 0.2750 0.9617 0.6336 0.083 Uiso 0.611(8) 1 calc PR A 2
H7B H 0.2389 0.8412 0.5893 0.083 Uiso 0.611(8) 1 calc PR A 2
H7C H 0.2222 0.9822 0.5993 0.083 Uiso 0.611(8) 1 calc PR A 2
C8 C 0.2670(4) 1.0410(16) 0.5371(5) 0.0556(18) Uani 0.611(8) 1 d P A 1
H8A H 0.2533 1.1100 0.5040 0.083 Uiso 0.611(8) 1 calc PR A 1
H8B H 0.2750 0.9563 0.5267 0.083 Uiso 0.611(8) 1 calc PR A 1
H8C H 0.2946 1.0807 0.5754 0.083 Uiso 0.611(8) 1 calc PR A 1
C8A C 0.2753(6) 0.904(2) 0.5500(8) 0.0556(18) Uani 0.389(8) 1 d P A 2
H8A1 H 0.2733 0.9226 0.5150 0.083 Uiso 0.389(8) 1 calc PR A 2
H8A2 H 0.2687 0.8044 0.5499 0.083 Uiso 0.389(8) 1 calc PR A 2
H8A3 H 0.3061 0.9257 0.5882 0.083 Uiso 0.389(8) 1 calc PR A 2
C9 C 0.2265(4) 1.1491(14) 0.5654(5) 0.0556(18) Uani 0.611(8) 1 d P A 1
H9A H 0.2544 1.1764 0.6065 0.083 Uiso 0.611(8) 1 calc PR A 1
H9B H 0.2021 1.1320 0.5662 0.083 Uiso 0.611(8) 1 calc PR A 1
H9C H 0.2173 1.2247 0.5363 0.083 Uiso 0.611(8) 1 calc PR A 1
C9A C 0.2540(6) 1.144(2) 0.5489(8) 0.0556(18) Uani 0.389(8) 1 d P A 2
H9A1 H 0.2859 1.1497 0.5872 0.083 Uiso 0.389(8) 1 calc PR A 2
H9A2 H 0.2361 1.2162 0.5488 0.083 Uiso 0.389(8) 1 calc PR A 2
H9A3 H 0.2522 1.1585 0.5139 0.083 Uiso 0.389(8) 1 calc PR A 2
C10 C 0.12489(18) 0.4573(6) 0.2905(2) 0.0253(12) Uani 1 1 d . . .
C11 C 0.14253(19) 0.3435(6) 0.2818(3) 0.0304(13) Uani 1 1 d . . .
H11 H 0.1421 0.2530 0.2952 0.036 Uiso 1 1 calc R . .
C12 C 0.16066(19) 0.3601(6) 0.2541(3) 0.0307(14) Uani 1 1 d . . .
H12 H 0.1720 0.2807 0.2480 0.037 Uiso 1 1 calc R . .
C13 C 0.16241(19) 0.4897(6) 0.2354(3) 0.0279(13) Uani 1 1 d . . .
C14 C 0.14537(18) 0.6053(6) 0.2433(3) 0.0278(13) Uani 1 1 d . . .
H14 H 0.1460 0.6952 0.2298 0.033 Uiso 1 1 calc R . .
C15 C 0.12735(19) 0.5887(6) 0.2711(3) 0.0298(13) Uani 1 1 d . . .
H15 H 0.1163 0.6689 0.2772 0.036 Uiso 1 1 calc R . .
C16 C 0.2352(2) 0.4894(8) 0.2596(3) 0.0398(10) Uani 1 1 d . . .
H16A H 0.2463 0.5609 0.2909 0.060 Uiso 1 1 calc R . .
H16B H 0.2504 0.5011 0.2431 0.060 Uiso 1 1 calc R . .
H16C H 0.2421 0.3959 0.2779 0.060 Uiso 1 1 calc R . .
C17 C 0.1761(3) 0.6467(8) 0.1801(4) 0.0521(19) Uani 1 1 d . . .
H17A H 0.1431 0.6632 0.1492 0.078 Uiso 1 1 calc R . .
H17B H 0.1891 0.6499 0.1605 0.078 Uiso 1 1 calc R . .
H17C H 0.1903 0.7194 0.2118 0.078 Uiso 1 1 calc R . .
C18 C 0.1680(3) 0.3960(8) 0.1613(3) 0.0519(19) Uani 1 1 d . . .
H18A H 0.1764 0.3027 0.1802 0.078 Uiso 1 1 calc R . .
H18B H 0.1819 0.4108 0.1432 0.078 Uiso 1 1 calc R . .
H18C H 0.1348 0.4027 0.1292 0.078 Uiso 1 1 calc R . .
C19 C -0.00014(17) 0.4084(6) 0.3347(2) 0.0235(12) Uani 1 1 d . . .
C20 C 0.0144(2) 0.2872(6) 0.3245(3) 0.0313(14) Uani 1 1 d . . .
H20 H 0.0289 0.2957 0.3082 0.038 Uiso 1 1 calc R . .
C21 C 0.0079(2) 0.1565(6) 0.3375(3) 0.0314(14) Uani 1 1 d . . .
H21 H 0.0177 0.0751 0.3300 0.038 Uiso 1 1 calc R . .
C22 C -0.01309(18) 0.1443(6) 0.3618(2) 0.0255(12) Uani 1 1 d . . .
C23 C -0.0282(2) 0.2624(6) 0.3712(3) 0.0325(14) Uani 1 1 d . . .
H23 H -0.0434 0.2535 0.3865 0.039 Uiso 1 1 calc R . .
C24 C -0.0213(2) 0.3941(6) 0.3584(3) 0.0295(13) Uani 1 1 d . . .
H24 H -0.0312 0.4752 0.3658 0.035 Uiso 1 1 calc R . .
C25 C -0.0702(2) -0.0368(8) 0.3286(3) 0.0453(17) Uani 1 1 d . . .
H25A H -0.0894 0.0348 0.3262 0.068 Uiso 1 1 calc R . .
H25B H -0.0752 -0.1274 0.3393 0.068 Uiso 1 1 calc R . .
H25C H -0.0781 -0.0445 0.2887 0.068 Uiso 1 1 calc R . .
C26 C -0.0083(2) 0.0071(6) 0.4383(3) 0.0348(14) Uani 1 1 d . . .
H26A H 0.0224 0.0464 0.4691 0.052 Uiso 1 1 calc R . .
H26B H -0.0089 -0.0886 0.4502 0.052 Uiso 1 1 calc R . .
H26C H -0.0303 0.0653 0.4356 0.052 Uiso 1 1 calc R . .
C27 C 0.0081(3) -0.1083(7) 0.3801(3) 0.0427(17) Uani 1 1 d . . .
H27A H -0.0016 -0.1210 0.3394 0.064 Uiso 1 1 calc R . .
H27B H 0.0044 -0.1968 0.3936 0.064 Uiso 1 1 calc R . .
H27C H 0.0403 -0.0800 0.4093 0.064 Uiso 1 1 calc R . .
C28 C 0.1236(3) 0.3820(10) 0.4759(4) 0.064(2) Uani 1 1 d . . .
H28A H 0.1170 0.2823 0.4749 0.097 Uiso 1 1 calc R . .
H28B H 0.1567 0.3965 0.5047 0.097 Uiso 1 1 calc R . .
H28C H 0.1104 0.4125 0.4348 0.097 Uiso 1 1 calc R . .
C29 C 0.1073(2) 0.6148(8) 0.4962(3) 0.0503(19) Uani 1 1 d . . .
H29A H 0.0897 0.6487 0.4540 0.075 Uiso 1 1 calc R . .
H29B H 0.1394 0.6414 0.5209 0.075 Uiso 1 1 calc R . .
H29C H 0.0952 0.6566 0.5139 0.075 Uiso 1 1 calc R . .
C30 C 0.0817(2) 0.4011(8) 0.5106(3) 0.0488(18) Uani 1 1 d . . .
H30 H 0.0794 0.3017 0.5078 0.059 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
S2 Zn1 S1 129.59(6) . .
S2 Zn1 S3 112.38(6) . .
S1 Zn1 S3 100.05(6) . .
S2 Zn1 S3 111.24(6) . 2
S1 Zn1 S3 98.38(6) . 2
S3 Zn1 S3 101.10(6) . 2
S2 Zn1 Zn1 133.98(4) . 2
S1 Zn1 Zn1 96.38(4) . 2
S3 Zn1 Zn1 51.43(4) . 2
S3 Zn1 Zn1 50.63(5) 2 2
F4 P1 F6 91.9(3) . .
F4 P1 F2 89.6(3) . .
F6 P1 F2 90.8(3) . .
F4 P1 F3 179.4(3) . .
F6 P1 F3 88.6(3) . .
F2 P1 F3 90.7(4) . .
F4 P1 F5 88.6(3) . .
F6 P1 F5 179.1(3) . .
F2 P1 F5 90.0(3) . .
F3 P1 F5 90.9(3) . .
F4 P1 F1 89.3(4) . .
F6 P1 F1 88.7(3) . .
F2 P1 F1 178.8(4) . .
F3 P1 F1 90.3(4) . .
F5 P1 F1 90.6(3) . .
F8 P2 F9 90.0(3) . .
F8 P2 F7 179.6(3) . .
F9 P2 F7 90.4(3) . .
F8 P2 F11 89.7(2) . .
F9 P2 F11 90.8(2) . .
F7 P2 F11 90.3(2) . .
F8 P2 F12 90.1(2) . .
F9 P2 F12 89.8(2) . .
F7 P2 F12 89.9(2) . .
F11 P2 F12 179.4(2) . .
F8 P2 F10 90.3(3) . .
F9 P2 F10 179.7(3) . .
F7 P2 F10 89.3(3) . .
F11 P2 F10 89.1(2) . .
F12 P2 F10 90.3(2) . .
C1 S1 Zn1 108.2(2) . .
C10 S2 Zn1 102.8(2) . .
C19 S3 Zn1 116.72(19) . .
C19 S3 Zn1 102.91(18) . 2
Zn1 S3 Zn1 77.94(6) . 2
H32 O2 H31 108(10) . .
C8 N1 C9A 52.2(10) . .
C8 N1 C7A 111.1(12) . .
C9A N1 C7A 129.9(12) . .
C8 N1 C7 129.8(9) . .
C9A N1 C7 121.7(10) . .
C8 N1 C4 109.2(7) . .
C9A N1 C4 116.9(9) . .
C7A N1 C4 113.2(10) . .
C7 N1 C4 113.8(7) . .
C8 N1 C9 107.2(8) . .
C9A N1 C9 55.2(10) . .
C7A N1 C9 109.6(11) . .
C7 N1 C9 84.7(8) . .
C4 N1 C9 106.2(6) . .
C8 N1 C8A 49.3(9) . .
C9A N1 C8A 99.1(12) . .
C7A N1 C8A 69.4(12) . .
C7 N1 C8A 95.3(10) . .
C4 N1 C8A 103.7(7) . .
C9 N1 C8A 147.2(9) . .
C16 N2 C18 109.5(5) . .
C16 N2 C13 108.6(5) . .
C18 N2 C13 110.8(5) . .
C16 N2 C17 107.8(5) . .
C18 N2 C17 108.2(6) . .
C13 N2 C17 111.9(5) . .
C27 N3 C22 111.5(4) . .
C27 N3 C25 108.5(5) . .
C22 N3 C25 109.7(4) . .
C27 N3 C26 107.2(5) . .
C22 N3 C26 110.9(4) . .
C25 N3 C26 108.9(5) . .
C30 N4 C28 121.0(7) . .
C30 N4 C29 121.5(6) . .
C28 N4 C29 117.5(6) . .
C6 C1 C2 117.1(5) . .
C6 C1 S1 119.1(4) . .
C2 C1 S1 123.7(4) . .
C3 C2 C1 122.0(6) . .
C3 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
C4 C3 C2 119.0(6) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 120.1(6) . .
C3 C4 N1 118.7(6) . .
C5 C4 N1 121.2(6) . .
C6 C5 C4 120.2(6) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C1 121.5(6) . .
C5 C6 H6 119.3 . .
C1 C6 H6 119.3 . .
N1 C7A H7A1 109.5 . .
N1 C7A H7A2 109.5 . .
N1 C7A H7A3 109.5 . .
N1 C7 H7A 109.5 . .
N1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 H8A 109.5 . .
N1 C8 H8B 109.5 . .
N1 C8 H8C 109.5 . .
N1 C8A H8A1 109.5 . .
N1 C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
N1 C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
N1 C9 H9A 109.5 . .
N1 C9 H9B 109.5 . .
N1 C9 H9C 109.5 . .
N1 C9A H9A1 109.5 . .
N1 C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
N1 C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C11 C10 C15 116.8(5) . .
C11 C10 S2 119.1(4) . .
C15 C10 S2 123.9(4) . .
C12 C11 C10 121.1(6) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C13 C12 C11 120.7(6) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 119.9(6) . .
C12 C13 N2 119.1(5) . .
C14 C13 N2 120.9(5) . .
C13 C14 C15 119.4(5) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C14 C15 C10 122.0(5) . .
C14 C15 H15 119.0 . .
C10 C15 H15 119.0 . .
N2 C16 H16A 109.5 . .
N2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N2 C17 H17A 109.5 . .
N2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N2 C18 H18A 109.5 . .
N2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C24 C19 C20 118.6(5) . .
C24 C19 S3 117.4(4) . .
C20 C19 S3 123.9(4) . .
C21 C20 C19 121.1(5) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C20 C21 C22 119.4(6) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C23 C22 C21 120.1(5) . .
C23 C22 N3 118.6(5) . .
C21 C22 N3 121.3(5) . .
C24 C23 C22 120.3(5) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C19 120.5(5) . .
C23 C24 H24 119.8 . .
C19 C24 H24 119.8 . .
N3 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N3 C26 H26A 109.5 . .
N3 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N3 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N3 C27 H27A 109.5 . .
N3 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N3 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N4 C28 H28A 109.5 . .
N4 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N4 C29 H29A 109.5 . .
N4 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N4 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O1 C30 N4 124.5(7) . .
O1 C30 H30 117.8 . .
N4 C30 H30 117.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 S2 2.2804(17) .
Zn1 S1 2.3087(17) .
Zn1 S3 2.3957(16) .
Zn1 S3 2.423(2) 2
Zn1 Zn1 3.0307(19) 2
P1 F4 1.568(5) .
P1 F6 1.579(5) .
P1 F2 1.566(5) .
P1 F3 1.576(5) .
P1 F5 1.582(5) .
P1 F1 1.571(5) .
P2 F8 1.585(5) .
P2 F9 1.582(4) .
P2 F7 1.590(4) .
P2 F11 1.596(4) .
P2 F12 1.598(4) .
P2 F10 1.598(4) .
S1 C1 1.751(6) .
S2 C10 1.752(6) .
S3 C19 1.770(6) .
S3 Zn1 2.423(2) 2
O1 C30 1.223(9) .
O2 H32 0.74(11) .
O2 H31 0.75(5) .
N1 C8 1.397(14) .
N1 C9A 1.45(2) .
N1 C7A 1.46(2) .
N1 C7 1.450(15) .
N1 C4 1.499(8) .
N1 C9 1.628(14) .
N1 C8A 1.73(2) .
N2 C16 1.493(7) .
N2 C18 1.489(8) .
N2 C13 1.504(8) .
N2 C17 1.506(9) .
N3 C27 1.512(8) .
N3 C22 1.497(7) .
N3 C25 1.506(7) .
N3 C26 1.502(7) .
N4 C30 1.327(9) .
N4 C28 1.454(9) .
N4 C29 1.449(9) .
C1 C6 1.385(8) .
C1 C2 1.386(8) .
C2 C3 1.383(8) .
C2 H2 0.9500 .
C3 C4 1.370(9) .
C3 H3 0.9500 .
C4 C5 1.377(9) .
C5 C6 1.365(8) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C10 C11 1.393(8) .
C10 C15 1.402(8) .
C11 C12 1.384(8) .
C11 H11 0.9500 .
C12 C13 1.369(8) .
C12 H12 0.9500 .
C13 C14 1.381(8) .
C14 C15 1.382(8) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.381(8) .
C19 C20 1.402(8) .
C20 C21 1.373(8) .
C20 H20 0.9500 .
C21 C22 1.392(8) .
C21 H21 0.9500 .
C22 C23 1.377(8) .
C23 C24 1.385(8) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H32 O1 0.74(11) 2.18(6) 2.912(9) 166(10) 5_566
O2 H31 O1 0.75(5) 2.11(6) 2.789(8) 152(7) .
C3 H3 F2 0.95 2.51 3.454(8) 170.6 7_566
C9 H9B F10 0.98 2.35 3.268(14) 156.5 .
C17 H17B F3 0.98 2.52 3.425(17) 152.8 4_545
C26 H26B O2 0.98 2.30 3.247(9) 163.7 5_556
C27 H27B O2 0.98 2.55 3.435(9) 150.0 5_556
C7 H7C F11 0.98 2.40 3.149(15) 132.9 .
C26 H26C F9 0.98 2.53 3.461(8) 159.1 5_566
C17 H17B F10 0.98 2.53 2.953(8) 106.1 6_575
C29 H29C O1 0.98 2.38 2.785(8) 104.0 .
C9 H9A F6 0.98 2.41 2.989(14) 117.6 7_576
