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#$Date: 2016-03-26 21:32:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180477 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/46/7214662.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_7214662
loop_
_publ_author_name
'Earl, Lyndsey D.'
'Patrick, Brian O.'
'Wolf, Michael O.'
_publ_section_title
;
 Synthesis, structure, and luminescent properties of
 oligothiophene-containing metal--organic frameworks
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5801
_journal_paper_doi               10.1039/c2ce25529d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C40 H36 N4 O6 S2 Zn'
_chemical_formula_weight         798.22
_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                91.810(8)
_cell_angle_beta                 102.910(9)
_cell_angle_gamma                106.455(8)
_cell_formula_units_Z            2
_cell_length_a                   8.6855(15)
_cell_length_b                   12.7109(18)
_cell_length_c                   18.183(3)
_cell_measurement_reflns_used    1605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.31
_cell_measurement_theta_min      2.30
_cell_volume                     1866.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19580
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.8140
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0515
_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)+(0.0596P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                3392
_reflns_number_total             5356
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce25529d.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214662
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
C1 C 0.0841(8) 0.9600(4) 0.2576(3) 0.0193(14) Uani 1 1 d .
C2 C 0.1894(7) 1.0486(4) 0.2235(3) 0.0167(13) Uani 1 1 d .
C3 C 0.1517(7) 1.0849(4) 0.1535(3) 0.0189(14) Uani 1 1 d .
H3 H 0.0516 1.0513 0.1164 0.023 Uiso 1 1 calc R
C4 C 0.2787(7) 1.1787(4) 0.1417(3) 0.0154(13) Uani 1 1 d .
C5 C 0.4090(7) 1.2106(4) 0.2037(3) 0.0179(14) Uani 1 1 d .
C6 C 0.5553(6) 1.3098(4) 0.2175(3) 0.0150(13) Uani 1 1 d .
C7 C 0.6780(7) 1.3418(4) 0.1792(3) 0.0195(14) Uani 1 1 d .
C8 C 0.7807(7) 1.4503(4) 0.2069(3) 0.0213(14) Uani 1 1 d .
H8 H 0.8701 1.4877 0.1862 0.026 Uiso 1 1 calc R
C9 C 0.7404(7) 1.4963(4) 0.2657(3) 0.0179(13) Uani 1 1 d .
C10 C -0.1776(7) 0.6047(4) 0.3115(3) 0.0202(14) Uani 1 1 d .
C11 C 0.2617(7) 1.2350(4) 0.0717(3) 0.0196(14) Uani 1 1 d .
C12 C 0.2990(7) 1.3499(5) 0.0749(3) 0.0303(16) Uani 1 1 d .
H12 H 0.3354 1.3929 0.1227 0.036 Uiso 1 1 calc R
C13 C 0.2830(8) 1.4013(5) 0.0088(4) 0.0377(18) Uani 1 1 d .
H13 H 0.3102 1.4794 0.0114 0.045 Uiso 1 1 calc R
C14 C 0.2278(8) 1.3397(5) -0.0610(4) 0.0364(17) Uani 1 1 d .
H14 H 0.2154 1.3753 -0.1062 0.044 Uiso 1 1 calc R
C15 C 0.1909(7) 1.2266(5) -0.0650(3) 0.0292(16) Uani 1 1 d .
H15 H 0.1554 1.1843 -0.1130 0.035 Uiso 1 1 calc R
C16 C 0.2050(7) 1.1742(5) 0.0006(3) 0.0230(14) Uani 1 1 d .
H16 H 0.1758 1.0960 -0.0028 0.028 Uiso 1 1 calc R
C17 C 0.7051(7) 1.2733(4) 0.1185(3) 0.0214(14) Uani 1 1 d .
C18 C 0.7951(7) 1.3231(5) 0.0673(3) 0.0284(15) Uani 1 1 d .
H18 H 0.8314 1.4012 0.0691 0.034 Uiso 1 1 calc R
C19 C 0.8319(8) 1.2603(5) 0.0142(3) 0.0339(16) Uani 1 1 d .
H19 H 0.8935 1.2955 -0.0199 0.041 Uiso 1 1 calc R
C20 C 0.7799(8) 1.1465(5) 0.0103(3) 0.0332(16) Uani 1 1 d .
H20 H 0.8047 1.1035 -0.0265 0.040 Uiso 1 1 calc R
C21 C 0.6910(7) 1.0956(5) 0.0608(3) 0.0300(16) Uani 1 1 d .
H21 H 0.6545 1.0175 0.0585 0.036 Uiso 1 1 calc R
C22 C 0.6553(7) 1.1585(4) 0.1145(3) 0.0252(15) Uani 1 1 d .
H22 H 0.5958 1.1228 0.1492 0.030 Uiso 1 1 calc R
C23 C 0.3224(7) 0.7445(4) 0.3837(3) 0.0275(15) Uani 1 1 d .
H23 H 0.3357 0.7889 0.3432 0.033 Uiso 1 1 calc R
C24 C 0.1844(8) 0.6820(5) 0.4736(3) 0.0365(17) Uani 1 1 d .
H24 H 0.0979 0.6802 0.4980 0.044 Uiso 1 1 calc R
C25 C 0.4287(7) 0.6824(4) 0.4041(3) 0.0262(15) Uani 1 1 d .
H25 H 0.5139 0.6856 0.3786 0.031 Uiso 1 1 calc R
C26 C 0.2879(8) 0.6172(5) 0.4983(3) 0.0364(18) Uani 1 1 d .
H26 H 0.2743 0.5746 0.5397 0.044 Uiso 1 1 calc R
C27 C 0.4112(7) 0.6162(5) 0.4612(3) 0.0274(15) Uani 1 1 d .
C28 C 0.5134(8) 0.5409(4) 0.4783(3) 0.0289(15) Uani 1 1 d .
H28 H 0.6057 0.5520 0.4564 0.035 Uiso 1 1 calc R
C29 C -0.4383(7) 0.9815(4) 0.5177(3) 0.0192(13) Uani 1 1 d .
H29 H -0.4244 0.9767 0.5707 0.023 Uiso 1 1 calc R
C30 C -0.3229(7) 0.9477(4) 0.4818(3) 0.0202(14) Uani 1 1 d .
C31 C -0.3101(7) 0.9692(4) 0.4088(3) 0.0223(14) Uani 1 1 d .
H31 H -0.3744 1.0104 0.3807 0.027 Uiso 1 1 calc R
C32 C -0.2217(7) 0.8900(4) 0.5203(3) 0.0213(14) Uani 1 1 d .
H32 H -0.2232 0.8759 0.5711 0.026 Uiso 1 1 calc R
C33 C -0.2041(7) 0.9307(4) 0.3770(3) 0.0240(15) Uani 1 1 d .
H33 H -0.1969 0.9466 0.3270 0.029 Uiso 1 1 calc R
C34 C -0.1190(7) 0.8532(4) 0.4852(3) 0.0238(15) Uani 1 1 d .
H34 H -0.0517 0.8133 0.5127 0.029 Uiso 1 1 calc R
C35 C 0.2093(9) 0.6715(6) 0.1824(4) 0.0425(19) Uani 1 1 d .
H35 H 0.1358 0.7117 0.1894 0.051 Uiso 1 1 calc R
C36 C 0.4847(9) 0.6755(6) 0.1738(5) 0.067(3) Uani 1 1 d .
H36A H 0.4555 0.6013 0.1903 0.100 Uiso 1 1 calc R
H36B H 0.5946 0.7184 0.2039 0.100 Uiso 1 1 calc R
H36C H 0.4858 0.6703 0.1201 0.100 Uiso 1 1 calc R
C37 C 0.4155(9) 0.8473(5) 0.1884(4) 0.050(2) Uani 1 1 d .
H37A H 0.3196 0.8738 0.1874 0.075 Uiso 1 1 calc R
H37B H 0.4614 0.8710 0.1449 0.075 Uiso 1 1 calc R
H37C H 0.4999 0.8778 0.2355 0.075 Uiso 1 1 calc R
C38 C 0.9039(9) 0.2191(5) 0.3132(4) 0.0413(18) Uani 1 1 d .
H38 H 0.8704 0.1599 0.2743 0.050 Uiso 1 1 calc R
C39 C 1.0752(9) 0.4019(6) 0.3620(4) 0.064(2) Uani 1 1 d .
H39A H 0.9952 0.3969 0.3931 0.095 Uiso 1 1 calc R
H39B H 1.0884 0.4700 0.3370 0.095 Uiso 1 1 calc R
H39C H 1.1821 0.4023 0.3943 0.095 Uiso 1 1 calc R
C40 C 1.0917(9) 0.3167(6) 0.2415(4) 0.061(2) Uani 1 1 d .
H40A H 1.0403 0.2480 0.2078 0.091 Uiso 1 1 calc R
H40B H 1.2107 0.3274 0.2593 0.091 Uiso 1 1 calc R
H40C H 1.0736 0.3788 0.2138 0.091 Uiso 1 1 calc R
N1 N 0.2003(6) 0.7459(3) 0.4180(2) 0.0200(11) Uani 1 1 d .
N2 N -0.1102(5) 0.8714(3) 0.4137(2) 0.0175(11) Uani 1 1 d .
N3 N 0.3650(6) 0.7289(4) 0.1843(3) 0.0302(13) Uani 1 1 d .
N4 N 1.0175(6) 0.3105(4) 0.3066(3) 0.0367(14) Uani 1 1 d .
O1 O 0.1653(4) 0.9272(3) 0.3166(2) 0.0211(9) Uani 1 1 d .
O2 O -0.0656(5) 0.9244(3) 0.2310(2) 0.0238(10) Uani 1 1 d .
O3 O -0.0852(5) 0.6786(3) 0.2805(2) 0.0230(9) Uani 1 1 d .
O4 O -0.2014(5) 0.6191(3) 0.3755(2) 0.0276(10) Uani 1 1 d .
O5 O 0.1540(6) 0.5707(4) 0.1724(3) 0.0686(16) Uani 1 1 d .
O6 O 0.8391(7) 0.2073(4) 0.3680(3) 0.0687(16) Uani 1 1 d .
S1 S 0.38146(18) 1.12758(11) 0.27622(8) 0.0196(4) Uani 1 1 d .
S2 S 0.57350(18) 1.40794(11) 0.28921(8) 0.0221(4) Uani 1 1 d .
Zn1 Zn 0.02072(8) 0.80608(5) 0.35707(4) 0.0161(2) Uani 1 1 d .
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'
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
O2 C1 O1 125.1(5) . .
O2 C1 C2 121.1(5) . .
O1 C1 C2 113.8(5) . .
C3 C2 C1 128.4(5) . .
C3 C2 S1 111.3(4) . .
C1 C2 S1 120.2(4) . .
C2 C3 C4 113.3(5) . .
C2 C3 H3 123.4 . .
C4 C3 H3 123.4 . .
C5 C4 C3 111.5(5) . .
C5 C4 C11 125.6(5) . .
C3 C4 C11 122.8(5) . .
C4 C5 C6 128.3(4) . .
C4 C5 S1 112.5(4) . .
C6 C5 S1 119.0(4) . .
C7 C6 C5 130.6(5) . .
C7 C6 S2 112.3(4) . .
C5 C6 S2 116.9(4) . .
C6 C7 C8 110.6(5) . .
C6 C7 C17 125.9(5) . .
C8 C7 C17 123.6(5) . .
C9 C8 C7 114.2(5) . .
C9 C8 H8 122.9 . .
C7 C8 H8 122.9 . .
C8 C9 C10 129.9(5) . 1_665
C8 C9 S2 111.3(4) . .
C10 C9 S2 118.7(4) 1_665 .
O4 C10 O3 124.4(5) . .
O4 C10 C9 119.7(5) . 1_445
O3 C10 C9 116.0(5) . 1_445
C16 C11 C12 118.3(5) . .
C16 C11 C4 120.6(5) . .
C12 C11 C4 121.1(5) . .
C13 C12 C11 120.4(6) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C14 C13 C12 120.4(6) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C15 C14 C13 119.8(6) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 120.3(6) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C11 120.7(5) . .
C15 C16 H16 119.6 . .
C11 C16 H16 119.6 . .
C22 C17 C18 117.8(5) . .
C22 C17 C7 121.6(5) . .
C18 C17 C7 120.3(5) . .
C19 C18 C17 121.0(5) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 C20 120.5(6) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C19 C20 C21 119.3(5) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C22 C21 C20 120.2(5) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C17 121.2(5) . .
C21 C22 H22 119.4 . .
C17 C22 H22 119.4 . .
N1 C23 C25 123.7(5) . .
N1 C23 H23 118.1 . .
C25 C23 H23 118.1 . .
N1 C24 C26 123.6(6) . .
N1 C24 H24 118.2 . .
C26 C24 H24 118.2 . .
C27 C25 C23 119.7(6) . .
C27 C25 H25 120.2 . .
C23 C25 H25 120.2 . .
C27 C26 C24 118.8(5) . .
C27 C26 H26 120.6 . .
C24 C26 H26 120.6 . .
C25 C27 C26 117.8(5) . .
C25 C27 C28 120.0(5) . .
C26 C27 C28 122.0(5) . .
C28 C28 C27 125.1(7) 2_666 .
C28 C28 H28 117.4 2_666 .
C27 C28 H28 117.4 . .
C29 C29 C30 125.4(6) 2_476 .
C29 C29 H29 117.3 2_476 .
C30 C29 H29 117.3 . .
C31 C30 C32 116.9(5) . .
C31 C30 C29 122.9(5) . .
C32 C30 C29 120.2(5) . .
C33 C31 C30 119.9(5) . .
C33 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C34 C32 C30 120.4(5) . .
C34 C32 H32 119.8 . .
C30 C32 H32 119.8 . .
N2 C33 C31 122.9(5) . .
N2 C33 H33 118.5 . .
C31 C33 H33 118.5 . .
N2 C34 C32 122.6(5) . .
N2 C34 H34 118.7 . .
C32 C34 H34 118.7 . .
O5 C35 N3 125.0(7) . .
O5 C35 H35 117.5 . .
N3 C35 H35 117.5 . .
N3 C36 H36A 109.5 . .
N3 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N3 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N3 C37 H37A 109.5 . .
N3 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N3 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O6 C38 N4 123.0(7) . .
O6 C38 H38 118.5 . .
N4 C38 H38 118.5 . .
N4 C39 H39A 109.5 . .
N4 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N4 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N4 C40 H40A 109.5 . .
N4 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N4 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C24 N1 C23 116.4(5) . .
C24 N1 Zn1 125.8(4) . .
C23 N1 Zn1 114.7(3) . .
C34 N2 C33 117.2(5) . .
C34 N2 Zn1 123.7(4) . .
C33 N2 Zn1 119.0(4) . .
C35 N3 C36 121.6(5) . .
C35 N3 C37 121.4(5) . .
C36 N3 C37 116.7(5) . .
C38 N4 C39 122.1(6) . .
C38 N4 C40 119.6(6) . .
C39 N4 C40 118.2(6) . .
C1 O1 Zn1 111.9(3) . .
C10 O3 Zn1 106.5(3) . .
C2 S1 C5 91.5(3) . .
C9 S2 C6 91.5(3) . .
O3 Zn1 O1 110.94(15) . .
O3 Zn1 N2 121.98(17) . .
O1 Zn1 N2 107.80(15) . .
O3 Zn1 N1 96.91(16) . .
O1 Zn1 N1 98.10(16) . .
N2 Zn1 N1 118.46(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.225(7) .
C1 O1 1.296(6) .
C1 C2 1.485(7) .
C2 C3 1.369(7) .
C2 S1 1.728(6) .
C3 C4 1.436(7) .
C3 H3 0.9500 .
C4 C5 1.363(7) .
C4 C11 1.478(7) .
C5 C6 1.482(7) .
C5 S1 1.731(5) .
C6 C7 1.376(7) .
C6 S2 1.725(5) .
C7 C8 1.418(7) .
C7 C17 1.483(7) .
C8 C9 1.361(7) .
C8 H8 0.9500 .
C9 C10 1.485(7) 1_665
C9 S2 1.711(5) .
C10 O4 1.244(6) .
C10 O3 1.285(6) .
C10 C9 1.485(7) 1_445
C11 C16 1.395(7) .
C11 C12 1.401(7) .
C12 C13 1.385(8) .
C12 H12 0.9500 .
C13 C14 1.380(8) .
C13 H13 0.9500 .
C14 C15 1.378(8) .
C14 H14 0.9500 .
C15 C16 1.382(7) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C22 1.395(7) .
C17 C18 1.400(7) .
C18 C19 1.381(8) .
C18 H18 0.9500 .
C19 C20 1.382(8) .
C19 H19 0.9500 .
C20 C21 1.389(8) .
C20 H20 0.9500 .
C21 C22 1.383(7) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 N1 1.347(7) .
C23 C25 1.375(7) .
C23 H23 0.9500 .
C24 N1 1.323(7) .
C24 C26 1.397(8) .
C24 H24 0.9500 .
C25 C27 1.364(8) .
C25 H25 0.9500 .
C26 C27 1.390(8) .
C26 H26 0.9500 .
C27 C28 1.475(8) .
C28 C28 1.325(10) 2_666
C28 H28 0.9500 .
C29 C29 1.335(10) 2_476
C29 C30 1.461(7) .
C29 H29 0.9500 .
C30 C31 1.385(7) .
C30 C32 1.387(7) .
C31 C33 1.377(7) .
C31 H31 0.9500 .
C32 C34 1.376(7) .
C32 H32 0.9500 .
C33 N2 1.347(7) .
C33 H33 0.9500 .
C34 N2 1.343(7) .
C34 H34 0.9500 .
C35 O5 1.225(7) .
C35 N3 1.335(8) .
C35 H35 0.9500 .
C36 N3 1.435(7) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 N3 1.438(7) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 O6 1.243(7) .
C38 N4 1.323(8) .
C38 H38 0.9500 .
C39 N4 1.409(8) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 N4 1.463(8) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
N1 Zn1 2.050(4) .
N2 Zn1 2.011(4) .
O1 Zn1 1.969(3) .
O3 Zn1 1.962(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 -15.9(9) . .
O1 C1 C2 C3 164.9(5) . .
O2 C1 C2 S1 159.3(4) . .
O1 C1 C2 S1 -20.0(6) . .
C1 C2 C3 C4 175.0(5) . .
S1 C2 C3 C4 -0.5(6) . .
C2 C3 C4 C5 -0.1(7) . .
C2 C3 C4 C11 -177.2(5) . .
C3 C4 C5 C6 -172.9(5) . .
C11 C4 C5 C6 4.1(9) . .
C3 C4 C5 S1 0.6(6) . .
C11 C4 C5 S1 177.6(4) . .
C4 C5 C6 C7 -62.2(9) . .
S1 C5 C6 C7 124.6(5) . .
C4 C5 C6 S2 113.1(6) . .
S1 C5 C6 S2 -60.0(5) . .
C5 C6 C7 C8 172.2(5) . .
S2 C6 C7 C8 -3.3(6) . .
C5 C6 C7 C17 -9.3(9) . .
S2 C6 C7 C17 175.1(4) . .
C6 C7 C8 C9 2.3(7) . .
C17 C7 C8 C9 -176.2(5) . .
C7 C8 C9 C10 176.9(5) . 1_665
C7 C8 C9 S2 -0.2(6) . .
C5 C4 C11 C16 136.5(6) . .
C3 C4 C11 C16 -46.8(7) . .
C5 C4 C11 C12 -44.7(8) . .
C3 C4 C11 C12 132.0(6) . .
C16 C11 C12 C13 -1.4(8) . .
C4 C11 C12 C13 179.7(5) . .
C11 C12 C13 C14 1.0(9) . .
C12 C13 C14 C15 -1.0(9) . .
C13 C14 C15 C16 1.5(9) . .
C14 C15 C16 C11 -2.0(9) . .
C12 C11 C16 C15 1.9(8) . .
C4 C11 C16 C15 -179.2(5) . .
C6 C7 C17 C22 -26.6(9) . .
C8 C7 C17 C22 151.7(6) . .
C6 C7 C17 C18 159.1(6) . .
C8 C7 C17 C18 -22.7(8) . .
C22 C17 C18 C19 0.5(9) . .
C7 C17 C18 C19 175.1(5) . .
C17 C18 C19 C20 0.3(9) . .
C18 C19 C20 C21 -0.5(9) . .
C19 C20 C21 C22 -0.1(9) . .
C20 C21 C22 C17 0.9(9) . .
C18 C17 C22 C21 -1.1(9) . .
C7 C17 C22 C21 -175.6(5) . .
N1 C23 C25 C27 1.1(9) . .
N1 C24 C26 C27 -2.2(10) . .
C23 C25 C27 C26 -2.0(9) . .
C23 C25 C27 C28 173.8(5) . .
C24 C26 C27 C25 2.5(9) . .
C24 C26 C27 C28 -173.2(6) . .
C25 C27 C28 C28 -166.5(7) . 2_666
C26 C27 C28 C28 9.1(12) . 2_666
C29 C29 C30 C31 12.1(10) 2_476 .
C29 C29 C30 C32 -166.9(7) 2_476 .
C32 C30 C31 C33 2.0(8) . .
C29 C30 C31 C33 -177.1(5) . .
C31 C30 C32 C34 -2.4(8) . .
C29 C30 C32 C34 176.7(5) . .
C30 C31 C33 N2 0.3(9) . .
C30 C32 C34 N2 0.6(9) . .
C26 C24 N1 C23 1.3(9) . .
C26 C24 N1 Zn1 160.4(5) . .
C25 C23 N1 C24 -0.7(8) . .
C25 C23 N1 Zn1 -162.2(5) . .
C32 C34 N2 C33 1.7(8) . .
C32 C34 N2 Zn1 -173.6(4) . .
C31 C33 N2 C34 -2.1(8) . .
C31 C33 N2 Zn1 173.4(4) . .
O5 C35 N3 C36 0.5(11) . .
O5 C35 N3 C37 173.4(6) . .
O6 C38 N4 C39 0.5(10) . .
O6 C38 N4 C40 178.1(6) . .
O2 C1 O1 Zn1 2.9(7) . .
C2 C1 O1 Zn1 -177.9(3) . .
O4 C10 O3 Zn1 5.4(6) . .
C9 C10 O3 Zn1 -174.9(4) 1_445 .
C3 C2 S1 C5 0.7(4) . .
C1 C2 S1 C5 -175.3(4) . .
C4 C5 S1 C2 -0.8(4) . .
C6 C5 S1 C2 173.4(4) . .
C8 C9 S2 C6 -1.4(4) . .
C10 C9 S2 C6 -178.9(4) 1_665 .
C7 C6 S2 C9 2.8(4) . .
C5 C6 S2 C9 -173.5(4) . .
C10 O3 Zn1 O1 -179.4(3) . .
C10 O3 Zn1 N2 -50.7(4) . .
C10 O3 Zn1 N1 79.2(3) . .
C1 O1 Zn1 O3 59.6(4) . .
C1 O1 Zn1 N2 -76.3(4) . .
C1 O1 Zn1 N1 160.2(3) . .
C34 N2 Zn1 O3 102.0(4) . .
C33 N2 Zn1 O3 -73.2(4) . .
C34 N2 Zn1 O1 -128.0(4) . .
C33 N2 Zn1 O1 56.8(4) . .
C34 N2 Zn1 N1 -18.0(5) . .
C33 N2 Zn1 N1 166.8(4) . .
C24 N1 Zn1 O3 -86.6(5) . .
C23 N1 Zn1 O3 72.8(4) . .
C24 N1 Zn1 O1 161.0(5) . .
C23 N1 Zn1 O1 -39.6(4) . .
C24 N1 Zn1 N2 45.7(5) . .
C23 N1 Zn1 N2 -154.9(4) . .
