#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:21:20 +0100 (vie 25 de mar de 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004438.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_7004438
loop_
_publ_author_name
'Ren, Peng'
'Liu, Ming-Li'
'Zhang, Jun'
'Shi, Wei'
'Cheng, Peng'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 1D, 2D and 3D luminescent zinc(ii) coordination polymers assembled
 from varying flexible thioether ligands
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              4711
_journal_page_last               4713
_journal_paper_doi               10.1039/b806964f
_journal_year                    2008
_chemical_formula_sum            'C78 H60 N6 O12 S6 Zn3'
_chemical_formula_weight         1661.79
_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                105.77(3)
_cell_angle_beta                 107.50(3)
_cell_angle_gamma                101.88(3)
_cell_formula_units_Z            1
_cell_length_a                   10.382(2)
_cell_length_b                   12.958(3)
_cell_length_c                   15.276(3)
_cell_measurement_reflns_used    6236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8884
_cell_measurement_theta_min      1.8321
_cell_volume                     1791.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18526
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.7895
_exptl_absorpt_correction_T_min  0.7895
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0294P)²+0.6297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                5817
_reflns_number_total             6329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806964f.txt
_cod_data_source_block           1
_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_original_cell_volume        1791.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004438
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 0.22398(3) 0.10077(2) 0.462959(18) 0.01383(8) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.0000 0.5000 0.01210(9) Uani 1 2 d S . .
S1 S 0.19382(7) -0.42250(5) -0.03150(5) 0.02912(16) Uani 1 1 d . . .
S2 S 0.29847(7) -0.08204(5) 0.97884(4) 0.02519(15) Uani 1 1 d . . .
S3 S 0.96897(6) 0.69991(5) 0.75209(4) 0.01967(14) Uani 1 1 d . . .
N1 N 0.4066(2) -0.53968(18) -0.14884(16) 0.0332(5) Uani 1 1 d . . .
N2 N 0.07354(19) 0.18261(15) 0.47111(14) 0.0164(4) Uani 1 1 d . . .
N3 N 0.2108(2) 0.17393(18) 1.03743(15) 0.0313(5) Uani 1 1 d . . .
O1 O 0.32808(16) 0.00955(12) 0.38393(11) 0.0165(3) Uani 1 1 d . . .
O2 O 0.09612(17) -0.04226(13) 0.32649(11) 0.0223(4) Uani 1 1 d . . .
O3 O 0.23252(16) 0.05800(13) 0.57668(11) 0.0191(4) Uani 1 1 d . . .
O4 O 0.38420(15) 0.24237(12) 0.49846(11) 0.0155(3) Uani 1 1 d . . .
O5 O 0.63216(16) 0.05523(12) 0.43622(11) 0.0181(4) Uani 1 1 d . . .
O6 O 0.46494(16) -0.16694(12) 0.42103(10) 0.0161(3) Uani 1 1 d . . .
C1 C 0.2080(2) -0.05629(18) 0.31798(16) 0.0165(5) Uani 1 1 d . . .
C2 C 0.2052(2) -0.14536(18) 0.23134(16) 0.0156(5) Uani 1 1 d . . .
C3 C 0.0781(2) -0.22563(19) 0.16192(17) 0.0211(5) Uani 1 1 d . . .
H3 H -0.0075 -0.2238 0.1689 0.025 Uiso 1 1 calc R . .
C4 C 0.0790(3) -0.3082(2) 0.08261(17) 0.0233(5) Uani 1 1 d . . .
H4 H -0.0062 -0.3618 0.0368 0.028 Uiso 1 1 calc R . .
C5 C 0.2061(3) -0.31161(19) 0.07083(16) 0.0203(5) Uani 1 1 d . . .
C6 C 0.3330(2) -0.23033(18) 0.13908(16) 0.0169(5) Uani 1 1 d . . .
H6 H 0.4184 -0.2313 0.1316 0.020 Uiso 1 1 calc R . .
C7 C 0.3315(2) -0.14782(18) 0.21839(16) 0.0151(5) Uani 1 1 d . . .
H7 H 0.4164 -0.0933 0.2636 0.018 Uiso 1 1 calc R . .
C8 C 0.3674(3) -0.3856(2) -0.03951(18) 0.0267(6) Uani 1 1 d . . .
H8A H 0.4008 -0.3056 -0.0280 0.032 Uiso 1 1 calc R . .
H8B H 0.4357 -0.4023 0.0094 0.032 Uiso 1 1 calc R . .
C9 C 0.3513(3) -0.4549(2) -0.14189(18) 0.0236(6) Uani 1 1 d . . .
C10 C 0.2831(3) -0.4285(2) -0.22164(18) 0.0268(6) Uani 1 1 d . . .
H10 H 0.2441 -0.3698 -0.2136 0.032 Uiso 1 1 calc R . .
C11 C 0.2741(3) -0.4914(2) -0.31395(19) 0.0308(6) Uani 1 1 d . . .
H11 H 0.2305 -0.4747 -0.3688 0.037 Uiso 1 1 calc R . .
C12 C 0.3310(3) -0.5790(2) -0.32286(19) 0.0309(6) Uani 1 1 d . . .
H12 H 0.3268 -0.6227 -0.3837 0.037 Uiso 1 1 calc R . .
C13 C 0.3939(3) -0.6001(2) -0.23967(19) 0.0359(7) Uani 1 1 d . . .
H13 H 0.4303 -0.6604 -0.2465 0.043 Uiso 1 1 calc R . .
C14 C 0.0329(2) 0.24171(18) 0.41305(16) 0.0159(5) Uani 1 1 d . . .
C15 C -0.0450(2) 0.31265(19) 0.43334(18) 0.0223(5) Uani 1 1 d . . .
H15 H -0.0683 0.3555 0.3946 0.027 Uiso 1 1 calc R . .
C16 C -0.0884(3) 0.3202(2) 0.51138(19) 0.0262(6) Uani 1 1 d . . .
H16 H -0.1408 0.3680 0.5257 0.031 Uiso 1 1 calc R . .
C17 C -0.0527(3) 0.2558(2) 0.56770(19) 0.0255(6) Uani 1 1 d . . .
H17 H -0.0834 0.2572 0.6192 0.031 Uiso 1 1 calc R . .
C18 C 0.0294(2) 0.18912(19) 0.54605(18) 0.0207(5) Uani 1 1 d . . .
H18 H 0.0553 0.1469 0.5849 0.025 Uiso 1 1 calc R . .
C19 C 0.2993(2) -0.00636(18) 0.60581(16) 0.0162(5) Uani 1 1 d . . .
C20 C 0.2942(2) -0.02298(18) 0.69765(16) 0.0158(5) Uani 1 1 d . . .
C21 C 0.2308(2) 0.0356(2) 0.75293(17) 0.0206(5) Uani 1 1 d . . .
H21 H 0.1879 0.0852 0.7315 0.025 Uiso 1 1 calc R . .
C22 C 0.2297(2) 0.0218(2) 0.83963(17) 0.0210(5) Uani 1 1 d . . .
H22 H 0.1878 0.0627 0.8763 0.025 Uiso 1 1 calc R . .
C23 C 0.2921(2) -0.05378(19) 0.87150(16) 0.0185(5) Uani 1 1 d . . .
C24 C 0.3575(3) -0.11206(19) 0.81645(17) 0.0215(5) Uani 1 1 d . . .
H24 H 0.4009 -0.1615 0.8379 0.026 Uiso 1 1 calc R . .
C25 C 0.3587(2) -0.09719(19) 0.73078(17) 0.0187(5) Uani 1 1 d . . .
H25 H 0.4025 -0.1367 0.6948 0.022 Uiso 1 1 calc R . .
C26 C 0.1686(3) -0.0250(2) 1.01559(17) 0.0257(6) Uani 1 1 d . . .
H26A H 0.0902 -0.0340 0.9571 0.031 Uiso 1 1 calc R . .
H26B H 0.1310 -0.0682 1.0503 0.031 Uiso 1 1 calc R . .
C27 C 0.2302(2) 0.0986(2) 1.08092(17) 0.0221(5) Uani 1 1 d . . .
C28 C 0.3059(3) 0.1307(2) 1.18112(18) 0.0258(6) Uani 1 1 d . . .
H28 H 0.3151 0.0763 1.2096 0.031 Uiso 1 1 calc R . .
C29 C 0.3673(3) 0.2440(2) 1.23805(19) 0.0304(6) Uani 1 1 d . . .
H29 H 0.4182 0.2670 1.3053 0.037 Uiso 1 1 calc R . .
C30 C 0.3520(3) 0.3223(2) 1.1936(2) 0.0327(6) Uani 1 1 d . . .
H30 H 0.3940 0.3992 1.2296 0.039 Uiso 1 1 calc R . .
C31 C 0.2721(3) 0.2834(2) 1.0936(2) 0.0352(7) Uani 1 1 d . . .
H31 H 0.2604 0.3364 1.0639 0.042 Uiso 1 1 calc R . .
C32 C 0.5060(2) 0.24675(18) 0.55468(15) 0.0141(5) Uani 1 1 d . . .
C33 C 0.6223(2) 0.35795(18) 0.59857(16) 0.0138(5) Uani 1 1 d . . .
C34 C 0.7344(2) 0.38361(18) 0.68689(16) 0.0155(5) Uani 1 1 d . . .
H34 H 0.7387 0.3304 0.7171 0.019 Uiso 1 1 calc R . .
C35 C 0.8395(2) 0.48702(18) 0.73015(17) 0.0179(5) Uani 1 1 d . . .
H35 H 0.9135 0.5030 0.7893 0.021 Uiso 1 1 calc R . .
C36 C 0.8351(2) 0.56789(18) 0.68555(16) 0.0150(5) Uani 1 1 d . . .
C37 C 0.7257(2) 0.54125(18) 0.59538(16) 0.0164(5) Uani 1 1 d . . .
H37 H 0.7238 0.5930 0.5635 0.020 Uiso 1 1 calc R . .
C38 C 0.6196(2) 0.43772(18) 0.55332(16) 0.0153(5) Uani 1 1 d . . .
H38 H 0.5457 0.4214 0.4940 0.018 Uiso 1 1 calc R . .
C39 C 0.9252(2) 0.78090(18) 0.67538(16) 0.0168(5) Uani 1 1 d . . .
H39A H 0.8232 0.7672 0.6523 0.020 Uiso 1 1 calc R . .
H39B H 0.9703 0.8603 0.7157 0.020 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'
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
_geom_angle_publ_flag
O3 Zn1 O4 111.46(7) . . ?
O3 Zn1 N2 95.36(7) . . ?
O4 Zn1 N2 95.25(7) . . ?
O3 Zn1 O1 109.08(6) . . ?
O4 Zn1 O1 87.67(6) . . ?
N2 Zn1 O1 152.43(7) . . ?
O3 Zn1 O2 110.97(7) . . ?
O4 Zn1 O2 133.38(7) . . ?
N2 Zn1 O2 99.19(7) . . ?
O1 Zn1 O2 60.72(6) . . ?
O3 Zn1 C1 113.52(7) . . ?
O4 Zn1 C1 112.20(7) . . ?
N2 Zn1 C1 126.91(8) . . ?
O1 Zn1 C1 30.74(7) . . ?
O2 Zn1 C1 29.98(7) . . ?
O5 Zn2 O5 180.0 2_656 . ?
O5 Zn2 O6 92.12(7) 2_656 2_656 ?
O5 Zn2 O6 87.88(7) . 2_656 ?
O5 Zn2 O6 87.88(7) 2_656 . ?
O5 Zn2 O6 92.12(7) . . ?
O6 Zn2 O6 180.00(4) 2_656 . ?
O5 Zn2 O1 87.63(6) 2_656 2_656 ?
O5 Zn2 O1 92.37(6) . 2_656 ?
O6 Zn2 O1 91.39(7) 2_656 2_656 ?
O6 Zn2 O1 88.61(7) . 2_656 ?
O5 Zn2 O1 92.37(6) 2_656 . ?
O5 Zn2 O1 87.63(6) . . ?
O6 Zn2 O1 88.61(7) 2_656 . ?
O6 Zn2 O1 91.39(7) . . ?
O1 Zn2 O1 180.0 2_656 . ?
C5 S1 C8 104.78(12) . . ?
C23 S2 C26 105.00(11) . . ?
C36 S3 C39 103.06(11) . . ?
C9 N1 C13 116.2(2) . . ?
C18 N2 C14 118.68(19) . . ?
C18 N2 Zn1 117.71(15) . . ?
C14 N2 Zn1 123.00(15) . . ?
C27 N3 C31 117.4(2) . . ?
C1 O1 Zn1 90.73(13) . . ?
C1 O1 Zn2 137.73(14) . . ?
Zn1 O1 Zn2 102.51(7) . . ?
C1 O2 Zn1 89.31(14) . . ?
C19 O3 Zn1 126.55(14) . . ?
C32 O4 Zn1 115.32(14) . . ?
C19 O5 Zn2 130.71(14) 2_656 . ?
C32 O6 Zn2 133.09(14) 2_656 . ?
O2 C1 O1 119.2(2) . . ?
O2 C1 C2 121.7(2) . . ?
O1 C1 C2 119.1(2) . . ?
O2 C1 Zn1 60.71(12) . . ?
O1 C1 Zn1 58.53(11) . . ?
C2 C1 Zn1 176.81(16) . . ?
C7 C2 C3 119.1(2) . . ?
C7 C2 C1 119.5(2) . . ?
C3 C2 C1 121.4(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 S1 116.36(19) . . ?
C6 C5 S1 124.25(19) . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9 C8 S1 107.41(17) . . ?
C9 C8 H8A 110.2 . . ?
S1 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
S1 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
N1 C9 C10 123.5(2) . . ?
N1 C9 C8 116.3(2) . . ?
C10 C9 C8 120.1(2) . . ?
C9 C10 C11 118.7(2) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
N1 C13 C12 124.6(2) . . ?
N1 C13 H13 117.7 . . ?
C12 C13 H13 117.7 . . ?
N2 C14 C15 121.0(2) . . ?
N2 C14 C39 114.58(19) . 2_666 ?
C15 C14 C39 124.4(2) . 2_666 ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.0(2) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 118.5(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N2 C18 C17 122.7(2) . . ?
N2 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
O5 C19 O3 125.2(2) 2_656 . ?
O5 C19 C20 118.36(19) 2_656 . ?
O3 C19 C20 116.47(19) . . ?
C21 C20 C25 118.8(2) . . ?
C21 C20 C19 121.8(2) . . ?
C25 C20 C19 119.4(2) . . ?
C20 C21 C22 121.5(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 119.5(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 119.1(2) . . ?
C22 C23 S2 125.26(18) . . ?
C24 C23 S2 115.59(17) . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C20 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C27 C26 S2 113.02(17) . . ?
C27 C26 H26A 109.0 . . ?
S2 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
S2 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N3 C27 C28 122.3(2) . . ?
N3 C27 C26 117.1(2) . . ?
C28 C27 C26 120.6(2) . . ?
C29 C28 C27 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 118.1(3) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
N3 C31 C30 123.8(3) . . ?
N3 C31 H31 118.1 . . ?
C30 C31 H31 118.1 . . ?
O6 C32 O4 125.3(2) 2_656 . ?
O6 C32 C33 117.30(19) 2_656 . ?
O4 C32 C33 117.37(19) . . ?
C38 C33 C34 118.7(2) . . ?
C38 C33 C32 121.2(2) . . ?
C34 C33 C32 120.08(19) . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 119.0(2) . . ?
C37 C36 S3 124.97(17) . . ?
C35 C36 S3 115.94(17) . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 120.9(2) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C14 C39 S3 116.60(15) 2_666 . ?
C14 C39 H39A 108.1 2_666 . ?
S3 C39 H39A 108.1 . . ?
C14 C39 H39B 108.1 2_666 . ?
S3 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
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 O3 1.9451(15) . ?
Zn1 O4 2.0219(17) . ?
Zn1 N2 2.0753(19) . ?
Zn1 O1 2.1347(16) . ?
Zn1 O2 2.183(2) . ?
Zn1 C1 2.503(2) . ?
Zn2 O5 2.0305(15) 2_656 ?
Zn2 O5 2.0305(15) . ?
Zn2 O6 2.0640(16) 2_656 ?
Zn2 O6 2.0640(16) . ?
Zn2 O1 2.1569(17) 2_656 ?
Zn2 O1 2.1569(17) . ?
S1 C5 1.763(2) . ?
S1 C8 1.817(3) . ?
S2 C23 1.760(2) . ?
S2 C26 1.822(2) . ?
S3 C36 1.766(2) . ?
S3 C39 1.796(2) . ?
N1 C9 1.335(3) . ?
N1 C13 1.346(3) . ?
N2 C18 1.344(3) . ?
N2 C14 1.352(3) . ?
N3 C27 1.337(3) . ?
N3 C31 1.338(3) . ?
O1 C1 1.279(3) . ?
O2 C1 1.251(3) . ?
O3 C19 1.276(3) . ?
O4 C32 1.277(3) . ?
O5 C19 1.249(3) 2_656 ?
O6 C32 1.252(2) 2_656 ?
C1 C2 1.489(3) . ?
C2 C7 1.389(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(3) . ?
C6 C7 1.387(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.516(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.382(3) . ?
C10 C11 1.388(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.377(3) . ?
C14 C39 1.513(3) 2_666 ?
C15 C16 1.383(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O5 1.249(3) 2_656 ?
C19 C20 1.490(3) . ?
C20 C21 1.383(3) . ?
C20 C25 1.398(3) . ?
C21 C22 1.386(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(3) . ?
C24 C25 1.377(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.516(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.389(3) . ?
C28 C29 1.381(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O6 1.252(2) 2_656 ?
C32 C33 1.502(3) . ?
C33 C38 1.391(3) . ?
C33 C34 1.392(3) . ?
C34 C35 1.380(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.398(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.395(3) . ?
C37 C38 1.387(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C14 1.513(3) 2_666 ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
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
O3 Zn1 N2 C18 2.47(17) . . . . ?
O4 Zn1 N2 C18 -109.72(17) . . . . ?
O1 Zn1 N2 C18 155.23(15) . . . . ?
O2 Zn1 N2 C18 114.76(17) . . . . ?
C1 Zn1 N2 C18 127.35(16) . . . . ?
O3 Zn1 N2 C14 173.47(17) . . . . ?
O4 Zn1 N2 C14 61.28(18) . . . . ?
O1 Zn1 N2 C14 -33.8(3) . . . . ?
O2 Zn1 N2 C14 -74.25(17) . . . . ?
C1 Zn1 N2 C14 -61.66(19) . . . . ?
O3 Zn1 O1 C1 104.16(13) . . . . ?
O4 Zn1 O1 C1 -143.91(12) . . . . ?
N2 Zn1 O1 C1 -47.0(2) . . . . ?
O2 Zn1 O1 C1 0.26(12) . . . . ?
O3 Zn1 O1 Zn2 -35.38(8) . . . . ?
O4 Zn1 O1 Zn2 76.55(7) . . . . ?
N2 Zn1 O1 Zn2 173.45(11) . . . . ?
O2 Zn1 O1 Zn2 -139.28(8) . . . . ?
C1 Zn1 O1 Zn2 -139.54(14) . . . . ?
O5 Zn2 O1 C1 -56.1(2) 2_656 . . . ?
O5 Zn2 O1 C1 123.9(2) . . . . ?
O6 Zn2 O1 C1 -148.2(2) 2_656 . . . ?
O6 Zn2 O1 C1 31.8(2) . . . . ?
O1 Zn2 O1 C1 35(100) 2_656 . . . ?
O5 Zn2 O1 Zn1 49.19(7) 2_656 . . . ?
O5 Zn2 O1 Zn1 -130.81(7) . . . . ?
O6 Zn2 O1 Zn1 -42.87(7) 2_656 . . . ?
O6 Zn2 O1 Zn1 137.13(7) . . . . ?
O1 Zn2 O1 Zn1 141(100) 2_656 . . . ?
O3 Zn1 O2 C1 -101.01(13) . . . . ?
O4 Zn1 O2 C1 53.30(15) . . . . ?
N2 Zn1 O2 C1 159.59(13) . . . . ?
O1 Zn1 O2 C1 -0.27(12) . . . . ?
O4 Zn1 O3 C19 -89.55(18) . . . . ?
N2 Zn1 O3 C19 172.65(18) . . . . ?
O1 Zn1 O3 C19 5.61(19) . . . . ?
O2 Zn1 O3 C19 70.67(18) . . . . ?
C1 Zn1 O3 C19 38.3(2) . . . . ?
O3 Zn1 O4 C32 43.20(15) . . . . ?
N2 Zn1 O4 C32 141.07(14) . . . . ?
O1 Zn1 O4 C32 -66.41(14) . . . . ?
O2 Zn1 O4 C32 -111.03(15) . . . . ?
C1 Zn1 O4 C32 -85.39(15) . . . . ?
O5 Zn2 O5 C19 88(100) 2_656 . . 2_656 ?
O6 Zn2 O5 C19 158.74(19) 2_656 . . 2_656 ?
O6 Zn2 O5 C19 -21.26(19) . . . 2_656 ?
O1 Zn2 O5 C19 67.4(2) 2_656 . . 2_656 ?
O1 Zn2 O5 C19 -112.6(2) . . . 2_656 ?
O5 Zn2 O6 C32 -64.89(19) 2_656 . . 2_656 ?
O5 Zn2 O6 C32 115.11(19) . . . 2_656 ?
O6 Zn2 O6 C32 59(100) 2_656 . . 2_656 ?
O1 Zn2 O6 C32 22.79(19) 2_656 . . 2_656 ?
O1 Zn2 O6 C32 -157.21(19) . . . 2_656 ?
Zn1 O2 C1 O1 0.4(2) . . . . ?
Zn1 O2 C1 C2 -177.54(18) . . . . ?
Zn1 O1 C1 O2 -0.5(2) . . . . ?
Zn2 O1 C1 O2 109.2(2) . . . . ?
Zn1 O1 C1 C2 177.59(17) . . . . ?
Zn2 O1 C1 C2 -72.8(3) . . . . ?
Zn2 O1 C1 Zn1 109.64(19) . . . . ?
O3 Zn1 C1 O2 91.52(13) . . . . ?
O4 Zn1 C1 O2 -140.99(12) . . . . ?
N2 Zn1 C1 O2 -25.51(16) . . . . ?
O1 Zn1 C1 O2 179.5(2) . . . . ?
O3 Zn1 C1 O1 -88.03(13) . . . . ?
O4 Zn1 C1 O1 39.47(13) . . . . ?
N2 Zn1 C1 O1 154.95(11) . . . . ?
O2 Zn1 C1 O1 -179.5(2) . . . . ?
O3 Zn1 C1 C2 -130(3) . . . . ?
O4 Zn1 C1 C2 -2(3) . . . . ?
N2 Zn1 C1 C2 113(3) . . . . ?
O1 Zn1 C1 C2 -42(3) . . . . ?
O2 Zn1 C1 C2 139(3) . . . . ?
O2 C1 C2 C7 171.2(2) . . . . ?
O1 C1 C2 C7 -6.8(3) . . . . ?
Zn1 C1 C2 C7 34(3) . . . . ?
O2 C1 C2 C3 -7.8(3) . . . . ?
O1 C1 C2 C3 174.17(19) . . . . ?
Zn1 C1 C2 C3 -146(3) . . . . ?
C7 C2 C3 C4 1.6(3) . . . . ?
C1 C2 C3 C4 -179.4(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C3 C4 C5 S1 178.63(18) . . . . ?
C8 S1 C5 C4 168.40(19) . . . . ?
C8 S1 C5 C6 -12.3(2) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
S1 C5 C6 C7 -178.60(16) . . . . ?
C5 C6 C7 C2 0.5(3) . . . . ?
C3 C2 C7 C6 -1.6(3) . . . . ?
C1 C2 C7 C6 179.31(19) . . . . ?
C5 S1 C8 C9 -162.28(17) . . . . ?
C13 N1 C9 C10 0.4(4) . . . . ?
C13 N1 C9 C8 -179.1(2) . . . . ?
S1 C8 C9 N1 -107.1(2) . . . . ?
S1 C8 C9 C10 73.4(3) . . . . ?
N1 C9 C10 C11 -1.6(4) . . . . ?
C8 C9 C10 C11 178.0(2) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C9 N1 C13 C12 1.0(4) . . . . ?
C11 C12 C13 N1 -1.3(4) . . . . ?
C18 N2 C14 C15 3.9(3) . . . . ?
Zn1 N2 C14 C15 -167.01(17) . . . . ?
C18 N2 C14 C39 -173.8(2) . . . 2_666 ?
Zn1 N2 C14 C39 15.3(3) . . . 2_666 ?
N2 C14 C15 C16 -3.0(3) . . . . ?
C39 C14 C15 C16 174.4(2) 2_666 . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 2.3(4) . . . . ?
C14 N2 C18 C17 -1.7(3) . . . . ?
Zn1 N2 C18 C17 169.72(19) . . . . ?
C16 C17 C18 N2 -1.4(4) . . . . ?
Zn1 O3 C19 O5 -2.0(3) . . . 2_656 ?
Zn1 O3 C19 C20 177.74(14) . . . . ?
O5 C19 C20 C21 174.4(2) 2_656 . . . ?
O3 C19 C20 C21 -5.3(3) . . . . ?
O5 C19 C20 C25 -3.6(3) 2_656 . . . ?
O3 C19 C20 C25 176.6(2) . . . . ?
C25 C20 C21 C22 -0.2(3) . . . . ?
C19 C20 C21 C22 -178.3(2) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C22 C23 C24 1.6(3) . . . . ?
C21 C22 C23 S2 -179.38(18) . . . . ?
C26 S2 C23 C22 15.3(2) . . . . ?
C26 S2 C23 C24 -165.64(18) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
S2 C23 C24 C25 179.68(18) . . . . ?
C23 C24 C25 C20 0.1(4) . . . . ?
C21 C20 C25 C24 0.6(3) . . . . ?
C19 C20 C25 C24 178.7(2) . . . . ?
C23 S2 C26 C27 -87.54(19) . . . . ?
C31 N3 C27 C28 2.5(4) . . . . ?
C31 N3 C27 C26 -176.2(2) . . . . ?
S2 C26 C27 N3 96.8(2) . . . . ?
S2 C26 C27 C28 -81.8(2) . . . . ?
N3 C27 C28 C29 -2.0(4) . . . . ?
C26 C27 C28 C29 176.6(2) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C31 1.6(4) . . . . ?
C27 N3 C31 C30 -0.9(4) . . . . ?
C29 C30 C31 N3 -1.1(4) . . . . ?
Zn1 O4 C32 O6 8.6(3) . . . 2_656 ?
Zn1 O4 C32 C33 -168.73(13) . . . . ?
O6 C32 C33 C38 157.44(19) 2_656 . . . ?
O4 C32 C33 C38 -25.1(3) . . . . ?
O6 C32 C33 C34 -23.5(3) 2_656 . . . ?
O4 C32 C33 C34 153.99(19) . . . . ?
C38 C33 C34 C35 1.5(3) . . . . ?
C32 C33 C34 C35 -177.6(2) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C34 C35 C36 C37 -1.9(3) . . . . ?
C34 C35 C36 S3 176.00(17) . . . . ?
C39 S3 C36 C37 -0.1(2) . . . . ?
C39 S3 C36 C35 -177.91(17) . . . . ?
C35 C36 C37 C38 2.9(3) . . . . ?
S3 C36 C37 C38 -174.86(17) . . . . ?
C36 C37 C38 C33 -1.7(3) . . . . ?
C34 C33 C38 C37 -0.5(3) . . . . ?
C32 C33 C38 C37 178.54(19) . . . . ?
C36 S3 C39 C14 -78.38(19) . . . 2_666 ?
