#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302471.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_4302471
loop_
_publ_author_name
'Erwan Galardon'
'Alain Tomas'
'Mohamed Selkti'
'Pascal Roussel'
'Isabelle Artaud'
_publ_section_title
;
Synthesis, Characterization, and Reactivity of Alkyldisulfanido Zinc
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5921
_journal_page_last               5927
_journal_paper_doi               10.1021/ic900238v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C49 H43 B N6 S2 Zn'
_chemical_formula_weight         856.19
_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                98.18(2)
_cell_angle_beta                 111.25(2)
_cell_angle_gamma                97.77(2)
_cell_formula_units_Z            2
_cell_length_a                   11.977(1)
_cell_length_b                   12.926(1)
_cell_length_c                   14.842(1)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.23
_cell_measurement_theta_min      2.51
_cell_volume                     2075.8(5)
_computing_cell_refinement       'SAINT  (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    ORTEP(III)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker Smart'
_diffrn_measurement_device_type  area
_diffrn_measurement_method       'φ scans, and ω 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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83486
_diffrn_reflns_theta_full        33.28
_diffrn_reflns_theta_max         33.28
_diffrn_reflns_theta_min         1.50
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1, Siemmens, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         15830
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+0.2706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                13754
_reflns_number_total             15830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900238v_si_002_3.cif
_cod_data_source_block           erw
_cod_original_cell_volume        2075.8(3)
_cod_database_code               4302471
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 0.574493(10) 0.752370(8) 0.306843(7) 0.01176(3) Uani 1 1 d . . .
S1 S 0.53443(2) 0.715099(19) 0.143419(16) 0.01439(5) Uani 1 1 d . . .
S2 S 0.60626(2) 0.849899(19) 0.109229(17) 0.01461(5) Uani 1 1 d . . .
B1 B 0.64223(10) 0.75884(9) 0.52356(8) 0.01435(17) Uani 1 1 d D . .
N1 N 0.68839(7) 0.66004(6) 0.38692(6) 0.01280(13) Uani 1 1 d . . .
N2 N 0.44678(7) 0.70475(7) 0.36783(6) 0.01419(14) Uani 1 1 d . . .
N3 N 0.62207(7) 0.89174(6) 0.40986(6) 0.01369(14) Uani 1 1 d . . .
N4 N 0.72459(7) 0.69682(7) 0.48686(6) 0.01395(14) Uani 1 1 d . . .
N5 N 0.50700(7) 0.69841(7) 0.46476(6) 0.01434(14) Uani 1 1 d . . .
N6 N 0.65551(7) 0.87304(7) 0.50434(6) 0.01419(14) Uani 1 1 d . . .
C1 C 0.76245(8) 0.59408(7) 0.37602(7) 0.01310(15) Uani 1 1 d . . .
C2 C 0.84836(9) 0.59074(8) 0.46951(7) 0.01706(17) Uani 1 1 d D . .
C3 C 0.82142(9) 0.65617(8) 0.53770(7) 0.01660(17) Uani 1 1 d . . .
C4 C 0.88231(11) 0.68272(10) 0.64808(8) 0.0268(2) Uani 1 1 d . . .
H4A H 0.9071 0.7604 0.6710 0.032 Uiso 1 1 calc R . .
H4B H 0.9547 0.6505 0.6692 0.032 Uiso 1 1 calc R . .
H4C H 0.8251 0.6547 0.6763 0.032 Uiso 1 1 calc R . .
C5 C 0.74339(8) 0.52745(7) 0.28068(7) 0.01273(15) Uani 1 1 d . . .
C6 C 0.84282(9) 0.49391(7) 0.26536(7) 0.01475(16) Uani 1 1 d . . .
H6 H 0.9232 0.5198 0.3141 0.018 Uiso 1 1 calc R . .
C7 C 0.82435(9) 0.42273(7) 0.17896(7) 0.01585(16) Uani 1 1 d . . .
H7 H 0.8921 0.3996 0.1696 0.019 Uiso 1 1 calc R . .
C8 C 0.70662(9) 0.38527(8) 0.10615(7) 0.01644(17) Uani 1 1 d . . .
H8 H 0.6942 0.3369 0.0472 0.020 Uiso 1 1 calc R . .
C9 C 0.60755(9) 0.41922(8) 0.12046(7) 0.01610(16) Uani 1 1 d . . .
H9 H 0.5275 0.3948 0.0707 0.019 Uiso 1 1 calc R . .
C10 C 0.62560(9) 0.48879(7) 0.20745(7) 0.01426(15) Uani 1 1 d . . .
H10 H 0.5574 0.5103 0.2173 0.017 Uiso 1 1 calc R . .
C11 C 0.32987(8) 0.65391(7) 0.33973(7) 0.01379(15) Uani 1 1 d . . .
C12 C 0.31594(9) 0.61162(8) 0.41819(7) 0.01742(17) Uani 1 1 d D . .
C13 C 0.42996(9) 0.64118(8) 0.49581(7) 0.01657(17) Uani 1 1 d . . .
C14 C 0.46999(11) 0.61503(10) 0.59643(8) 0.0235(2) Uani 1 1 d . . .
H14A H 0.5356 0.5748 0.6054 0.028 Uiso 1 1 calc R . .
H14B H 0.4006 0.5719 0.6030 0.028 Uiso 1 1 calc R . .
H14C H 0.5000 0.6813 0.6468 0.028 Uiso 1 1 calc R . .
C15 C 0.23646(8) 0.65457(7) 0.24270(7) 0.01352(15) Uani 1 1 d . . .
C16 C 0.25265(9) 0.73419(8) 0.19150(8) 0.01796(17) Uani 1 1 d . . .
H16 H 0.3261 0.7869 0.2188 0.022 Uiso 1 1 calc R . .
C17 C 0.16303(10) 0.73775(9) 0.10103(8) 0.02049(19) Uani 1 1 d . . .
H17 H 0.1758 0.7922 0.0670 0.025 Uiso 1 1 calc R . .
C18 C 0.05475(9) 0.66131(9) 0.06062(7) 0.01858(18) Uani 1 1 d . . .
H18 H -0.0067 0.6635 -0.0009 0.022 Uiso 1 1 calc R . .
C19 C 0.03701(9) 0.58162(8) 0.11091(7) 0.01759(17) Uani 1 1 d . . .
H19 H -0.0368 0.5294 0.0836 0.021 Uiso 1 1 calc R . .
C20 C 0.12689(9) 0.57806(8) 0.20105(7) 0.01565(16) Uani 1 1 d . . .
H20 H 0.1139 0.5233 0.2347 0.019 Uiso 1 1 calc R . .
C21 C 0.63544(9) 0.99826(8) 0.41822(7) 0.01522(16) Uani 1 1 d . . .
C22 C 0.68006(10) 1.04828(8) 0.51836(8) 0.01918(18) Uani 1 1 d D . .
C23 C 0.69220(9) 0.96745(8) 0.57070(7) 0.01749(17) Uani 1 1 d . . .
C24 C 0.74013(11) 0.97501(10) 0.67986(8) 0.0254(2) Uani 1 1 d . . .
H24A H 0.6769 0.9371 0.6974 0.031 Uiso 1 1 calc R . .
H24B H 0.7624 1.0502 0.7135 0.031 Uiso 1 1 calc R . .
H24C H 0.8125 0.9427 0.7002 0.031 Uiso 1 1 calc R . .
C25 C 0.60451(9) 1.05148(8) 0.33331(7) 0.01570(16) Uani 1 1 d . . .
C26 C 0.50756(9) 1.00520(8) 0.24349(8) 0.01817(17) Uani 1 1 d . . .
H26 H 0.4616 0.9362 0.2353 0.022 Uiso 1 1 calc R . .
C27 C 0.47734(10) 1.05887(9) 0.16568(8) 0.02038(19) Uani 1 1 d . . .
H27 H 0.4111 1.0264 0.1050 0.024 Uiso 1 1 calc R . .
C28 C 0.54386(10) 1.15978(9) 0.17664(8) 0.02124(19) Uani 1 1 d . . .
H28 H 0.5230 1.1966 0.1237 0.025 Uiso 1 1 calc R . .
C29 C 0.64136(11) 1.20680(9) 0.26573(9) 0.0230(2) Uani 1 1 d . . .
H29 H 0.6876 1.2755 0.2733 0.028 Uiso 1 1 calc R . .
C30 C 0.67116(10) 1.15326(8) 0.34369(8) 0.02065(19) Uani 1 1 d . . .
H30 H 0.7373 1.1861 0.4044 0.025 Uiso 1 1 calc R . .
C31 C 0.76721(8) 0.84020(7) 0.12548(7) 0.01271(15) Uani 1 1 d . . .
C32 C 0.82989(9) 0.94999(7) 0.11990(7) 0.01441(16) Uani 1 1 d . . .
C33 C 0.78050(11) 1.04101(8) 0.12398(9) 0.0229(2) Uani 1 1 d . . .
H33 H 0.7026 1.0367 0.1278 0.027 Uiso 1 1 calc R . .
C34 C 0.84504(12) 1.13895(9) 0.12248(10) 0.0290(2) Uani 1 1 d . . .
H34 H 0.8104 1.2006 0.1252 0.035 Uiso 1 1 calc R . .
C35 C 0.95871(11) 1.14709(9) 0.11711(8) 0.0250(2) Uani 1 1 d . . .
H35 H 1.0019 1.2138 0.1159 0.030 Uiso 1 1 calc R . .
C36 C 1.00890(10) 1.05678(9) 0.11356(8) 0.02139(19) Uani 1 1 d . . .
H36 H 1.0869 1.0616 0.1099 0.026 Uiso 1 1 calc R . .
C37 C 0.94561(9) 0.95928(8) 0.11538(8) 0.01841(17) Uani 1 1 d . . .
H37 H 0.9812 0.8981 0.1135 0.022 Uiso 1 1 calc R . .
C38 C 0.75508(8) 0.75366(7) 0.03869(7) 0.01249(15) Uani 1 1 d . . .
C39 C 0.74625(9) 0.78239(8) -0.05104(7) 0.01517(16) Uani 1 1 d . . .
H39 H 0.7564 0.8557 -0.0544 0.018 Uiso 1 1 calc R . .
C40 C 0.72298(9) 0.70583(8) -0.13516(7) 0.01774(17) Uani 1 1 d . . .
H40 H 0.7175 0.7271 -0.1951 0.021 Uiso 1 1 calc R . .
C41 C 0.70777(9) 0.59795(8) -0.13141(7) 0.01781(17) Uani 1 1 d . . .
H41 H 0.6924 0.5453 -0.1884 0.021 Uiso 1 1 calc R . .
C42 C 0.71539(9) 0.56822(8) -0.04319(8) 0.01757(17) Uani 1 1 d . . .
H42 H 0.7047 0.4948 -0.0403 0.021 Uiso 1 1 calc R . .
C43 C 0.73859(9) 0.64517(7) 0.04131(7) 0.01467(16) Uani 1 1 d . . .
H43 H 0.7432 0.6235 0.1009 0.018 Uiso 1 1 calc R . .
C44 C 0.84091(8) 0.82531(7) 0.23012(7) 0.01303(15) Uani 1 1 d . . .
C45 C 0.82590(9) 0.88370(8) 0.31047(7) 0.01608(16) Uani 1 1 d . . .
H45 H 0.7638 0.9246 0.2986 0.019 Uiso 1 1 calc R . .
C46 C 0.90009(9) 0.88299(9) 0.40735(7) 0.01879(18) Uani 1 1 d . . .
H46 H 0.8877 0.9224 0.4608 0.023 Uiso 1 1 calc R . .
C47 C 0.99265(9) 0.82443(9) 0.42596(8) 0.02030(19) Uani 1 1 d . . .
H47 H 1.0435 0.8235 0.4919 0.024 Uiso 1 1 calc R . .
C48 C 1.00966(9) 0.76729(8) 0.34674(8) 0.01936(18) Uani 1 1 d . . .
H48 H 1.0731 0.7278 0.3589 0.023 Uiso 1 1 calc R . .
C49 C 0.93444(9) 0.76735(8) 0.24955(7) 0.01608(16) Uani 1 1 d . . .
H49 H 0.9469 0.7277 0.1962 0.019 Uiso 1 1 calc R . .
H1 H 0.6705(12) 0.7637(11) 0.6051(6) 0.019 Uiso 1 1 d D . .
H2 H 0.9083(10) 0.5508(10) 0.4808(10) 0.019 Uiso 1 1 d D . .
H12 H 0.2447(10) 0.5717(10) 0.4194(10) 0.019 Uiso 1 1 d D . .
H22 H 0.6995(13) 1.1245(7) 0.5458(10) 0.019 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
N3 Zn1 N1 101.32(4) . . ?
N3 Zn1 N2 84.88(4) . . ?
N1 Zn1 N2 89.23(3) . . ?
N3 Zn1 S1 133.65(3) . . ?
N1 Zn1 S1 113.40(3) . . ?
N2 Zn1 S1 123.68(3) . . ?
S2 S1 Zn1 107.37(2) . . ?
C31 S2 S1 106.43(3) . . ?
N6 B1 N4 110.52(8) . . ?
N6 B1 N5 109.12(8) . . ?
N4 B1 N5 107.74(8) . . ?
N6 B1 H1 108.7(7) . . ?
N4 B1 H1 109.2(7) . . ?
N5 B1 H1 111.6(7) . . ?
C1 N1 N4 106.59(8) . . ?
C1 N1 Zn1 139.91(6) . . ?
N4 N1 Zn1 110.80(6) . . ?
C11 N2 N5 106.88(8) . . ?
C11 N2 Zn1 140.50(6) . . ?
N5 N2 Zn1 109.95(6) . . ?
C21 N3 N6 106.70(8) . . ?
C21 N3 Zn1 141.72(7) . . ?
N6 N3 Zn1 111.55(6) . . ?
C3 N4 N1 110.31(8) . . ?
C3 N4 B1 130.30(8) . . ?
N1 N4 B1 118.55(7) . . ?
C13 N5 N2 110.01(8) . . ?
C13 N5 B1 129.70(8) . . ?
N2 N5 B1 120.16(8) . . ?
C23 N6 N3 109.77(8) . . ?
C23 N6 B1 128.58(8) . . ?
N3 N6 B1 121.55(8) . . ?
N1 C1 C2 109.45(8) . . ?
N1 C1 C5 123.36(8) . . ?
C2 C1 C5 126.78(8) . . ?
C3 C2 C1 106.13(8) . . ?
C3 C2 H2 128.5(9) . . ?
C1 C2 H2 125.3(9) . . ?
N4 C3 C2 107.49(8) . . ?
N4 C3 C4 122.78(9) . . ?
C2 C3 C4 129.73(9) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 118.87(8) . . ?
C10 C5 C1 121.06(8) . . ?
C6 C5 C1 119.82(8) . . ?
C7 C6 C5 120.38(9) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.26(9) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 119.63(9) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.16(9) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C5 120.68(9) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
N2 C11 C12 109.44(8) . . ?
N2 C11 C15 121.29(8) . . ?
C12 C11 C15 129.11(9) . . ?
C13 C12 C11 105.85(9) . . ?
C13 C12 H12 126.0(9) . . ?
C11 C12 H12 128.1(9) . . ?
N5 C13 C12 107.78(8) . . ?
N5 C13 C14 122.88(9) . . ?
C12 C13 C14 129.31(9) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.28(9) . . ?
C16 C15 C11 120.63(9) . . ?
C20 C15 C11 121.04(9) . . ?
C17 C16 C15 121.19(9) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 119.89(10) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 119.63(9) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.33(9) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.68(9) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
N3 C21 C22 109.59(9) . . ?
N3 C21 C25 123.97(9) . . ?
C22 C21 C25 126.43(9) . . ?
C23 C22 C21 106.18(9) . . ?
C23 C22 H22 126.7(8) . . ?
C21 C22 H22 127.1(9) . . ?
N6 C23 C22 107.73(9) . . ?
N6 C23 C24 123.08(10) . . ?
C22 C23 C24 129.16(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.59(10) . . ?
C26 C25 C21 122.00(9) . . ?
C30 C25 C21 119.37(9) . . ?
C27 C26 C25 120.87(10) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.15(10) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.64(10) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.17(10) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 120.57(10) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C38 C31 C44 117.26(8) . . ?
C38 C31 C32 111.27(7) . . ?
C44 C31 C32 104.68(8) . . ?
C38 C31 S2 105.47(6) . . ?
C44 C31 S2 111.05(6) . . ?
C32 C31 S2 106.75(6) . . ?
C33 C32 C37 118.45(9) . . ?
C33 C32 C31 123.49(9) . . ?
C37 C32 C31 117.98(8) . . ?
C32 C33 C34 120.28(11) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.83(11) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 119.25(10) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C37 120.29(10) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 120.90(10) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
C43 C38 C39 118.07(9) . . ?
C43 C38 C31 122.49(8) . . ?
C39 C38 C31 119.04(8) . . ?
C40 C39 C38 121.47(9) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 119.93(9) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.24(9) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C43 120.82(9) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C38 C43 C42 120.46(9) . . ?
C38 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C49 C44 C45 118.20(9) . . ?
C49 C44 C31 122.34(8) . . ?
C45 C44 C31 118.85(8) . . ?
C46 C45 C44 121.36(9) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 120.01(9) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 119.19(9) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 120.73(9) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C48 C49 C44 120.50(9) . . ?
C48 C49 H49 119.7 . . ?
C44 C49 H49 119.7 . . ?
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 N3 2.0530(10) . ?
Zn1 N1 2.0896(9) . ?
Zn1 N2 2.1084(9) . ?
Zn1 S1 2.2598(4) . ?
S1 S2 2.0485(5) . ?
S2 C31 1.8780(9) . ?
B1 N6 1.5411(14) . ?
B1 N4 1.5464(13) . ?
B1 N5 1.5602(14) . ?
B1 H1 1.122(8) . ?
N1 C1 1.3451(12) . ?
N1 N4 1.3753(11) . ?
N2 C11 1.3478(12) . ?
N2 N5 1.3763(11) . ?
N3 C21 1.3470(12) . ?
N3 N6 1.3786(11) . ?
N4 C3 1.3542(12) . ?
N5 C13 1.3534(13) . ?
N6 C23 1.3607(13) . ?
C1 C2 1.4071(13) . ?
C1 C5 1.4704(13) . ?
C2 C3 1.3823(14) . ?
C2 H2 0.920(8) . ?
C3 C4 1.4965(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.4017(13) . ?
C5 C6 1.4021(13) . ?
C6 C7 1.3940(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.3973(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.3938(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.3919(13) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.4071(13) . ?
C11 C15 1.4710(14) . ?
C12 C13 1.3897(15) . ?
C12 H12 0.943(8) . ?
C13 C14 1.4975(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.3963(14) . ?
C15 C20 1.4033(14) . ?
C16 C17 1.3940(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.3924(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.3921(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.3921(14) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.4036(14) . ?
C21 C25 1.4751(14) . ?
C22 C23 1.3807(15) . ?
C22 H22 0.972(8) . ?
C23 C24 1.4932(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.3953(15) . ?
C25 C30 1.4003(14) . ?
C26 C27 1.3924(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.3883(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.3935(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.3929(16) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C38 1.5303(13) . ?
C31 C44 1.5380(13) . ?
C31 C32 1.5411(13) . ?
C32 C33 1.3899(14) . ?
C32 C37 1.4015(14) . ?
C33 C34 1.3987(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.3832(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.3865(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.3892(14) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.3976(13) . ?
C38 C39 1.4043(13) . ?
C39 C40 1.3919(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.3934(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.3916(15) . ?
C41 H41 0.9500 . ?
C42 C43 1.3989(14) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.3978(13) . ?
C44 C45 1.4000(13) . ?
C45 C46 1.3917(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.3938(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.3916(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.3968(14) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Zn1 S1 S2 18.41(4) . . . . ?
N1 Zn1 S1 S2 -116.70(3) . . . . ?
N2 Zn1 S1 S2 137.60(3) . . . . ?
Zn1 S1 S2 C31 90.28(4) . . . . ?
N3 Zn1 N1 C1 -135.55(10) . . . . ?
N2 Zn1 N1 C1 139.83(10) . . . . ?
S1 Zn1 N1 C1 13.07(11) . . . . ?
N3 Zn1 N1 N4 22.23(7) . . . . ?
N2 Zn1 N1 N4 -62.39(6) . . . . ?
S1 Zn1 N1 N4 170.85(5) . . . . ?
N3 Zn1 N2 C11 138.18(11) . . . . ?
N1 Zn1 N2 C11 -120.38(11) . . . . ?
S1 Zn1 N2 C11 -2.46(12) . . . . ?
N3 Zn1 N2 N5 -64.00(7) . . . . ?
N1 Zn1 N2 N5 37.44(6) . . . . ?
S1 Zn1 N2 N5 155.37(5) . . . . ?
N1 Zn1 N3 C21 145.78(11) . . . . ?
N2 Zn1 N3 C21 -126.04(11) . . . . ?
S1 Zn1 N3 C21 7.12(12) . . . . ?
N1 Zn1 N3 N6 -31.86(7) . . . . ?
N2 Zn1 N3 N6 56.32(6) . . . . ?
S1 Zn1 N3 N6 -170.52(4) . . . . ?
C1 N1 N4 C3 1.20(11) . . . . ?
Zn1 N1 N4 C3 -164.08(7) . . . . ?
C1 N1 N4 B1 -169.37(8) . . . . ?
Zn1 N1 N4 B1 25.35(10) . . . . ?
N6 B1 N4 C3 116.15(11) . . . . ?
N5 B1 N4 C3 -124.72(11) . . . . ?
N6 B1 N4 N1 -75.48(10) . . . . ?
N5 B1 N4 N1 43.65(11) . . . . ?
C11 N2 N5 C13 2.12(10) . . . . ?
Zn1 N2 N5 C13 -163.35(6) . . . . ?
C11 N2 N5 B1 -174.24(8) . . . . ?
Zn1 N2 N5 B1 20.29(10) . . . . ?
N6 B1 N5 C13 -130.40(10) . . . . ?
N4 B1 N5 C13 109.58(11) . . . . ?
N6 B1 N5 N2 45.15(11) . . . . ?
N4 B1 N5 N2 -74.87(10) . . . . ?
C21 N3 N6 C23 -1.52(10) . . . . ?
Zn1 N3 N6 C23 176.96(6) . . . . ?
C21 N3 N6 B1 175.07(8) . . . . ?
Zn1 N3 N6 B1 -6.46(10) . . . . ?
N4 B1 N6 C23 -121.06(10) . . . . ?
N5 B1 N6 C23 120.64(10) . . . . ?
N4 B1 N6 N3 63.05(11) . . . . ?
N5 B1 N6 N3 -55.25(11) . . . . ?
N4 N1 C1 C2 -1.41(10) . . . . ?
Zn1 N1 C1 C2 156.94(8) . . . . ?
N4 N1 C1 C5 171.77(8) . . . . ?
Zn1 N1 C1 C5 -29.88(15) . . . . ?
N1 C1 C2 C3 1.12(11) . . . . ?
C5 C1 C2 C3 -171.77(9) . . . . ?
N1 N4 C3 C2 -0.50(11) . . . . ?
B1 N4 C3 C2 168.62(10) . . . . ?
N1 N4 C3 C4 179.25(10) . . . . ?
B1 N4 C3 C4 -11.63(17) . . . . ?
C1 C2 C3 N4 -0.36(12) . . . . ?
C1 C2 C3 C4 179.91(11) . . . . ?
N1 C1 C5 C10 -30.36(14) . . . . ?
C2 C1 C5 C10 141.61(10) . . . . ?
N1 C1 C5 C6 155.32(9) . . . . ?
C2 C1 C5 C6 -32.71(14) . . . . ?
C10 C5 C6 C7 -0.43(14) . . . . ?
C1 C5 C6 C7 174.01(9) . . . . ?
C5 C6 C7 C8 0.88(14) . . . . ?
C6 C7 C8 C9 -0.18(14) . . . . ?
C7 C8 C9 C10 -0.97(15) . . . . ?
C8 C9 C10 C5 1.43(14) . . . . ?
C6 C5 C10 C9 -0.72(14) . . . . ?
C1 C5 C10 C9 -175.09(9) . . . . ?
N5 N2 C11 C12 -1.93(10) . . . . ?
Zn1 N2 C11 C12 156.31(8) . . . . ?
N5 N2 C11 C15 173.90(8) . . . . ?
Zn1 N2 C11 C15 -27.87(15) . . . . ?
N2 C11 C12 C13 1.05(11) . . . . ?
C15 C11 C12 C13 -174.35(9) . . . . ?
N2 N5 C13 C12 -1.47(11) . . . . ?
B1 N5 C13 C12 174.44(9) . . . . ?
N2 N5 C13 C14 176.63(9) . . . . ?
B1 N5 C13 C14 -7.46(16) . . . . ?
C11 C12 C13 N5 0.26(11) . . . . ?
C11 C12 C13 C14 -177.67(11) . . . . ?
N2 C11 C15 C16 -21.97(14) . . . . ?
C12 C11 C15 C16 152.95(10) . . . . ?
N2 C11 C15 C20 160.63(9) . . . . ?
C12 C11 C15 C20 -24.45(15) . . . . ?
C20 C15 C16 C17 -0.38(15) . . . . ?
C11 C15 C16 C17 -177.85(9) . . . . ?
C15 C16 C17 C18 0.40(16) . . . . ?
C16 C17 C18 C19 -0.18(16) . . . . ?
C17 C18 C19 C20 -0.07(15) . . . . ?
C18 C19 C20 C15 0.09(15) . . . . ?
C16 C15 C20 C19 0.13(14) . . . . ?
C11 C15 C20 C19 177.59(9) . . . . ?
N6 N3 C21 C22 1.27(11) . . . . ?
Zn1 N3 C21 C22 -176.44(8) . . . . ?
N6 N3 C21 C25 -177.55(8) . . . . ?
Zn1 N3 C21 C25 4.74(17) . . . . ?
N3 C21 C22 C23 -0.57(12) . . . . ?
C25 C21 C22 C23 178.22(9) . . . . ?
N3 N6 C23 C22 1.18(11) . . . . ?
B1 N6 C23 C22 -175.10(9) . . . . ?
N3 N6 C23 C24 -176.87(9) . . . . ?
B1 N6 C23 C24 6.85(16) . . . . ?
C21 C22 C23 N6 -0.38(11) . . . . ?
C21 C22 C23 C24 177.52(11) . . . . ?
N3 C21 C25 C26 33.59(14) . . . . ?
C22 C21 C25 C26 -145.03(11) . . . . ?
N3 C21 C25 C30 -148.81(10) . . . . ?
C22 C21 C25 C30 32.57(15) . . . . ?
C30 C25 C26 C27 -0.07(15) . . . . ?
C21 C25 C26 C27 177.55(9) . . . . ?
C25 C26 C27 C28 0.03(16) . . . . ?
C26 C27 C28 C29 0.32(16) . . . . ?
C27 C28 C29 C30 -0.62(17) . . . . ?
C28 C29 C30 C25 0.58(17) . . . . ?
C26 C25 C30 C29 -0.24(15) . . . . ?
C21 C25 C30 C29 -177.92(9) . . . . ?
S1 S2 C31 C38 72.34(6) . . . . ?
S1 S2 C31 C44 -55.67(7) . . . . ?
S1 S2 C31 C32 -169.21(5) . . . . ?
C38 C31 C32 C33 127.07(10) . . . . ?
C44 C31 C32 C33 -105.34(11) . . . . ?
S2 C31 C32 C33 12.48(12) . . . . ?
C38 C31 C32 C37 -56.18(11) . . . . ?
C44 C31 C32 C37 71.41(10) . . . . ?
S2 C31 C32 C37 -170.77(7) . . . . ?
C37 C32 C33 C34 0.67(16) . . . . ?
C31 C32 C33 C34 177.41(10) . . . . ?
C32 C33 C34 C35 -0.10(19) . . . . ?
C33 C34 C35 C36 -0.25(18) . . . . ?
C34 C35 C36 C37 0.00(17) . . . . ?
C35 C36 C37 C32 0.59(16) . . . . ?
C33 C32 C37 C36 -0.92(15) . . . . ?
C31 C32 C37 C36 -177.84(9) . . . . ?
C44 C31 C38 C43 38.78(12) . . . . ?
C32 C31 C38 C43 159.20(8) . . . . ?
S2 C31 C38 C43 -85.41(9) . . . . ?
C44 C31 C38 C39 -148.61(8) . . . . ?
C32 C31 C38 C39 -28.18(11) . . . . ?
S2 C31 C38 C39 87.20(9) . . . . ?
C43 C38 C39 C40 -0.62(14) . . . . ?
C31 C38 C39 C40 -173.56(8) . . . . ?
C38 C39 C40 C41 0.06(15) . . . . ?
C39 C40 C41 C42 0.40(15) . . . . ?
C40 C41 C42 C43 -0.30(15) . . . . ?
C39 C38 C43 C42 0.71(14) . . . . ?
C31 C38 C43 C42 173.40(8) . . . . ?
C41 C42 C43 C38 -0.27(15) . . . . ?
C38 C31 C44 C49 27.15(13) . . . . ?
C32 C31 C44 C49 -96.69(10) . . . . ?
S2 C31 C44 C49 148.47(8) . . . . ?
C38 C31 C44 C45 -161.95(8) . . . . ?
C32 C31 C44 C45 74.22(10) . . . . ?
S2 C31 C44 C45 -40.62(10) . . . . ?
C49 C44 C45 C46 -1.18(14) . . . . ?
C31 C44 C45 C46 -172.47(9) . . . . ?
C44 C45 C46 C47 0.82(15) . . . . ?
C45 C46 C47 C48 0.12(16) . . . . ?
C46 C47 C48 C49 -0.67(16) . . . . ?
C47 C48 C49 C44 0.30(15) . . . . ?
C45 C44 C49 C48 0.62(14) . . . . ?
C31 C44 C49 C48 171.58(9) . . . . ?
