#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:27:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180080 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052613.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_7052613
loop_
_publ_author_name
'Lee, Yu Jin'
'Kim, Eun Young'
'Kim, Soo Hyun'
'Jang, Seung Pyo'
'Lee, Tae Geum'
'Kim, Cheal'
'Kim, Sung-Jin'
'Kim, Youngmee'
_publ_section_title
;
 Synthesis, crystal structures, photoluminescence, and catalytic
 reactivity of novel coordination polymers (0-D, 1-D, 2-D to 3-D)
 constructed from cis-1,2-cyclohexanedicarboxylic acid and various
 bipyridyl ligands
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              833
_journal_paper_doi               10.1039/c0nj00869a
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C60 H79 N5 O20 Zn4'
_chemical_formula_weight         1451.76
_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           SHELXTL
_cell_angle_alpha                93.765(2)
_cell_angle_beta                 96.678(2)
_cell_angle_gamma                94.342(2)
_cell_formula_units_Z            1
_cell_length_a                   5.6008(5)
_cell_length_b                   13.9738(13)
_cell_length_c                   20.9424(19)
_cell_measurement_reflns_used    2812
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.36
_cell_volume                     1618.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9011
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6178
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                4253
_reflns_number_total             6178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00869a.txt
_cod_data_source_block           5
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052613
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 -0.25945(8) 0.13750(3) 0.04429(2) 0.01877(16) Uani 1 1 d . . .
Zn2 Zn 0.65295(9) 0.88386(4) 0.47881(2) 0.02001(16) Uani 1 1 d . . .
O1 O -0.6156(5) 0.1166(2) 0.01123(15) 0.0240(7) Uani 1 1 d D . .
H1A H -0.655(8) 0.082(3) -0.0244(11) 0.029 Uiso 1 1 d D . .
H1B H -0.714(6) 0.110(3) 0.0395(16) 0.029 Uiso 1 1 d D . .
O11 O -0.2439(5) 0.0157(2) 0.09095(14) 0.0212(7) Uani 1 1 d . . .
O12 O 0.1152(5) 0.0963(2) 0.11182(14) 0.0246(7) Uani 1 1 d . . .
O13 O 0.1403(5) -0.1012(2) 0.03665(14) 0.0228(7) Uani 1 1 d . . .
O14 O 0.0962(7) -0.2589(2) 0.04364(18) 0.0451(10) Uani 1 1 d . . .
O21 O 0.9668(5) 0.8562(2) 0.51819(15) 0.0265(7) Uani 1 1 d . . .
O22 O 0.8003(7) 0.7191(3) 0.5427(2) 0.0596(12) Uani 1 1 d . . .
O23 O 1.2564(6) 1.0290(2) 0.58669(15) 0.0283(8) Uani 1 1 d . . .
O24 O 1.5221(6) 0.9314(2) 0.55650(15) 0.0295(8) Uani 1 1 d . . .
N31 N -0.2734(6) 0.2562(3) 0.10283(17) 0.0206(8) Uani 1 1 d . . .
N32 N 0.3819(6) 0.7976(3) 0.42799(17) 0.0215(8) Uani 1 1 d . . .
C11 C -0.0218(8) 0.0238(3) 0.1179(2) 0.0193(10) Uani 1 1 d . . .
C12 C 0.0538(7) -0.0555(3) 0.1611(2) 0.0205(10) Uani 1 1 d . . .
H12 H -0.0350 -0.0482 0.1996 0.025 Uiso 1 1 calc R . .
C13 C -0.0241(8) -0.1567(3) 0.1297(2) 0.0207(10) Uiso 1 1 d . . .
H13 H -0.2037 -0.1613 0.1196 0.025 Uiso 1 1 calc R . .
C14 C 0.0363(8) -0.2326(3) 0.1763(2) 0.0286(11) Uiso 1 1 d . . .
H14A H -0.0049 -0.2973 0.1538 0.034 Uiso 1 1 calc R . .
H14B H -0.0622 -0.2266 0.2124 0.034 Uiso 1 1 calc R . .
C15 C 0.3022(9) -0.2222(4) 0.2028(3) 0.0398(13) Uani 1 1 d . . .
H15A H 0.4000 -0.2369 0.1676 0.048 Uiso 1 1 calc R . .
H15B H 0.3324 -0.2691 0.2357 0.048 Uiso 1 1 calc R . .
C16 C 0.3799(9) -0.1205(4) 0.2332(2) 0.0353(12) Uani 1 1 d . . .
H16A H 0.2975 -0.1090 0.2720 0.042 Uiso 1 1 calc R . .
H16B H 0.5559 -0.1148 0.2470 0.042 Uiso 1 1 calc R . .
C17 C 0.3205(8) -0.0445(3) 0.1866(2) 0.0262(11) Uani 1 1 d . . .
H17A H 0.4174 -0.0509 0.1501 0.031 Uiso 1 1 calc R . .
H17B H 0.3626 0.0203 0.2088 0.031 Uiso 1 1 calc R . .
C18 C 0.0787(8) -0.1759(3) 0.0657(2) 0.0245(10) Uani 1 1 d . . .
C21 C 0.9681(8) 0.7819(4) 0.5499(2) 0.0272(11) Uani 1 1 d . . .
C22 C 1.1898(8) 0.7762(3) 0.5991(2) 0.0227(10) Uani 1 1 d . . .
H22 H 1.3231 0.7550 0.5751 0.027 Uiso 1 1 calc R . .
C23 C 1.2728(8) 0.8770(3) 0.6330(2) 0.0199(10) Uani 1 1 d . . .
H23 H 1.4197 0.8685 0.6634 0.024 Uiso 1 1 calc R . .
C24 C 1.0821(9) 0.9103(3) 0.6754(2) 0.0268(11) Uani 1 1 d . . .
H24A H 1.1369 0.9745 0.6972 0.032 Uiso 1 1 calc R . .
H24B H 0.9279 0.9155 0.6480 0.032 Uiso 1 1 calc R . .
C25 C 1.0435(10) 0.8377(4) 0.7262(2) 0.0383(13) Uani 1 1 d . . .
H25A H 1.1941 0.8373 0.7560 0.046 Uiso 1 1 calc R . .
H25B H 0.9155 0.8579 0.7517 0.046 Uiso 1 1 calc R . .
C26 C 0.9718(10) 0.7364(4) 0.6949(3) 0.0388(13) Uani 1 1 d . . .
H26A H 0.8095 0.7347 0.6702 0.047 Uiso 1 1 calc R . .
H26B H 0.9630 0.6908 0.7289 0.047 Uiso 1 1 calc R . .
C27 C 1.1507(9) 0.7043(3) 0.6498(2) 0.0316(12) Uani 1 1 d . . .
H27A H 1.0901 0.6408 0.6278 0.038 Uiso 1 1 calc R . .
H27B H 1.3072 0.6969 0.6755 0.038 Uiso 1 1 calc R . .
C28 C 1.3506(8) 0.9498(3) 0.5878(2) 0.0209(10) Uani 1 1 d . . .
C31 C -0.4473(8) 0.2569(3) 0.1419(2) 0.0263(11) Uani 1 1 d . . .
H31 H -0.5520 0.2002 0.1421 0.032 Uiso 1 1 calc R . .
C32 C -0.4802(8) 0.3355(4) 0.1813(2) 0.0315(12) Uani 1 1 d . . .
H32 H -0.6052 0.3323 0.2083 0.038 Uiso 1 1 calc R . .
C33 C -0.3312(8) 0.4202(3) 0.1821(2) 0.0292(11) Uani 1 1 d . . .
C34 C -0.1505(9) 0.4187(4) 0.1423(2) 0.0356(13) Uani 1 1 d . . .
H34 H -0.0419 0.4742 0.1419 0.043 Uiso 1 1 calc R . .
C35 C -0.1263(9) 0.3379(3) 0.1036(2) 0.0303(11) Uani 1 1 d . . .
H35 H -0.0021 0.3392 0.0763 0.036 Uiso 1 1 calc R . .
C36 C -0.3685(9) 0.5074(4) 0.2244(3) 0.0392(14) Uani 1 1 d . . .
H36A H -0.4967 0.4899 0.2514 0.047 Uiso 1 1 calc R . .
H36B H -0.4272 0.5575 0.1966 0.047 Uiso 1 1 calc R . .
C37 C -0.1456(8) 0.5505(3) 0.2686(2) 0.0255(11) Uani 1 1 d . . .
H37A H -0.0704 0.4991 0.2920 0.031 Uiso 1 1 calc R . .
H37B H -0.0266 0.5793 0.2424 0.031 Uiso 1 1 calc R . .
C38 C -0.2118(8) 0.6272(4) 0.3166(2) 0.0339(12) Uani 1 1 d . . .
H38A H -0.3147 0.6709 0.2928 0.041 Uiso 1 1 calc R . .
H38B H -0.3102 0.5953 0.3467 0.041 Uiso 1 1 calc R . .
C39 C -0.0069(8) 0.6864(3) 0.3552(2) 0.0254(11) Uani 1 1 d . . .
C310 C 0.0037(8) 0.7858(3) 0.3616(2) 0.0237(10) Uani 1 1 d . . .
H310 H -0.1233 0.8182 0.3408 0.028 Uiso 1 1 calc R . .
C311 C 0.1978(8) 0.8387(3) 0.3980(2) 0.0239(10) Uani 1 1 d . . .
H311 H 0.1996 0.9068 0.4018 0.029 Uiso 1 1 calc R . .
C312 C 0.3728(9) 0.7013(3) 0.4238(2) 0.0300(11) Uani 1 1 d . . .
H312 H 0.5003 0.6710 0.4462 0.036 Uiso 1 1 calc R . .
C313 C 0.1847(9) 0.6441(3) 0.3880(2) 0.0338(12) Uani 1 1 d . . .
H313 H 0.1861 0.5760 0.3857 0.041 Uiso 1 1 calc R . .
O1W O 0.6814(12) 0.4324(5) 0.9239(3) 0.0349(16) Uani 0.50 1 d PU . .
O2W O 0.2560(17) 0.4163(6) 0.9779(4) 0.068(3) Uani 0.50 1 d PU . .
N1S N 0.833(2) 0.5231(10) 0.4881(6) 0.094(4) Uani 0.50 1 d PDU . .
C1S C 0.710(3) 0.5320(12) 0.5250(7) 0.080(5) Uiso 0.50 1 d PD . .
C2S C 0.561(3) 0.5435(14) 0.5820(7) 0.120(7) Uani 0.50 1 d PDU . .
H2S1 H 0.4675 0.4825 0.5862 0.179 Uiso 0.50 1 calc PR . .
H2S2 H 0.4503 0.5938 0.5742 0.179 Uiso 0.50 1 calc PR . .
H2S3 H 0.6693 0.5615 0.6218 0.179 Uiso 0.50 1 calc PR . .
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'
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
O13 Zn1 N31 138.90(14) 2 . ?
O13 Zn1 O11 102.69(12) 2 . ?
N31 Zn1 O11 113.64(13) . . ?
O13 Zn1 O1 96.80(12) 2 . ?
N31 Zn1 O1 97.80(13) . . ?
O11 Zn1 O1 96.06(12) . . ?
O21 Zn2 O24 98.67(13) . 1_455 ?
O21 Zn2 O23 100.95(13) . 2_776 ?
O24 Zn2 O23 121.72(13) 1_455 2_776 ?
O21 Zn2 N32 131.16(14) . . ?
O24 Zn2 N32 105.25(14) 1_455 . ?
O23 Zn2 N32 101.50(14) 2_776 . ?
Zn1 O1 H1A 117(3) . . ?
Zn1 O1 H1B 117(3) . . ?
H1A O1 H1B 115(5) . . ?
C11 O11 Zn1 101.8(3) . . ?
C18 O13 Zn1 111.2(3) . 2 ?
C21 O21 Zn2 115.0(3) . . ?
C28 O23 Zn2 117.1(3) . 2_776 ?
C28 O24 Zn2 152.6(3) . 1_655 ?
C31 N31 C35 117.3(4) . . ?
C31 N31 Zn1 118.1(3) . . ?
C35 N31 Zn1 124.5(3) . . ?
C311 N32 C312 117.9(4) . . ?
C311 N32 Zn2 118.1(3) . . ?
C312 N32 Zn2 124.0(3) . . ?
O12 C11 O11 120.8(4) . . ?
O12 C11 C12 122.5(4) . . ?
O11 C11 C12 116.6(4) . . ?
C17 C12 C13 111.6(4) . . ?
C17 C12 C11 113.1(4) . . ?
C13 C12 C11 112.9(3) . . ?
C17 C12 H12 106.2 . . ?
C13 C12 H12 106.2 . . ?
C11 C12 H12 106.2 . . ?
C14 C13 C12 111.0(4) . . ?
C14 C13 C18 111.7(4) . . ?
C12 C13 C18 112.6(4) . . ?
C14 C13 H13 107.0 . . ?
C12 C13 H13 107.0 . . ?
C18 C13 H13 107.0 . . ?
C13 C14 C15 111.5(4) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.3(4) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 111.9(4) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C12 110.5(4) . . ?
C16 C17 H17A 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
O14 C18 O13 122.8(4) . . ?
O14 C18 C13 121.0(4) . . ?
O13 C18 C13 116.2(4) . . ?
O22 C21 O21 122.3(5) . . ?
O22 C21 C22 121.7(5) . . ?
O21 C21 C22 116.0(4) . . ?
C21 C22 C27 113.7(4) . . ?
C21 C22 C23 110.2(4) . . ?
C27 C22 C23 109.6(4) . . ?
C21 C22 H22 107.7 . . ?
C27 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C28 C23 C24 114.3(4) . . ?
C28 C23 C22 113.6(4) . . ?
C24 C23 C22 110.1(4) . . ?
C28 C23 H23 106.0 . . ?
C24 C23 H23 106.0 . . ?
C22 C23 H23 106.0 . . ?
C25 C24 C23 109.9(4) . . ?
C25 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C24 111.5(4) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 112.0(4) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C22 112.1(4) . . ?
C26 C27 H27A 109.2 . . ?
C22 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C22 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
O24 C28 O23 122.7(4) . . ?
O24 C28 C23 117.7(4) . . ?
O23 C28 C23 119.4(4) . . ?
N31 C31 C32 122.9(4) . . ?
N31 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 116.5(4) . . ?
C34 C33 C36 122.9(5) . . ?
C32 C33 C36 120.7(4) . . ?
C35 C34 C33 120.7(5) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
N31 C35 C34 122.3(4) . . ?
N31 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C33 C36 C37 115.1(4) . . ?
C33 C36 H36A 108.5 . . ?
C37 C36 H36A 108.5 . . ?
C33 C36 H36B 108.5 . . ?
C37 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C38 C37 C36 110.7(4) . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 116.1(4) . . ?
C39 C38 H38A 108.3 . . ?
C37 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C37 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C310 C39 C313 116.3(4) . . ?
C310 C39 C38 122.2(4) . . ?
C313 C39 C38 121.5(4) . . ?
C39 C310 C311 120.6(4) . . ?
C39 C310 H310 119.7 . . ?
C311 C310 H310 119.7 . . ?
N32 C311 C310 122.5(4) . . ?
N32 C311 H311 118.7 . . ?
C310 C311 H311 118.7 . . ?
N32 C312 C313 122.5(4) . . ?
N32 C312 H312 118.7 . . ?
C313 C312 H312 118.7 . . ?
C312 C313 C39 120.1(5) . . ?
C312 C313 H313 119.9 . . ?
C39 C313 H313 119.9 . . ?
N1S C1S C2S 174.0(18) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
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 O13 1.944(3) 2 ?
Zn1 N31 2.009(3) . ?
Zn1 O11 2.020(3) . ?
Zn1 O1 2.027(3) . ?
Zn2 O21 1.930(3) . ?
Zn2 O24 1.959(3) 1_455 ?
Zn2 O23 1.977(3) 2_776 ?
Zn2 N32 2.017(4) . ?
O1 H1A 0.86(3) . ?
O1 H1B 0.86(3) . ?
O11 C11 1.298(5) . ?
O12 C11 1.246(5) . ?
O13 C18 1.287(5) . ?
O13 Zn1 1.944(3) 2 ?
O14 C18 1.235(5) . ?
O21 C21 1.270(5) . ?
O22 C21 1.224(6) . ?
O23 C28 1.263(5) . ?
O23 Zn2 1.977(3) 2_776 ?
O24 C28 1.257(5) . ?
O24 Zn2 1.958(3) 1_655 ?
N31 C31 1.343(5) . ?
N31 C35 1.353(6) . ?
N32 C311 1.331(6) . ?
N32 C312 1.339(6) . ?
C11 C12 1.529(6) . ?
C12 C17 1.519(6) . ?
C12 C13 1.530(6) . ?
C12 H12 1.0000 . ?
C13 C14 1.518(6) . ?
C13 C18 1.534(6) . ?
C13 H13 1.0000 . ?
C14 C15 1.521(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.529(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.518(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.529(6) . ?
C22 C27 1.530(6) . ?
C22 C23 1.548(6) . ?
C22 H22 1.0000 . ?
C23 C28 1.509(6) . ?
C23 C24 1.544(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.539(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.525(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.526(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C32 1.368(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(7) . ?
C33 C36 1.502(6) . ?
C34 C35 1.371(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.523(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.518(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.486(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C310 1.383(6) . ?
C39 C313 1.396(7) . ?
C310 C311 1.386(6) . ?
C310 H310 0.9500 . ?
C311 H311 0.9500 . ?
C312 C313 1.386(7) . ?
C312 H312 0.9500 . ?
C313 H313 0.9500 . ?
N1S C1S 1.103(2) . ?
C1S C2S 1.541(2) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
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
O13 Zn1 O11 C11 85.2(2) 2 . . . ?
N31 Zn1 O11 C11 -75.2(3) . . . . ?
O1 Zn1 O11 C11 -176.5(2) . . . . ?
O24 Zn2 O21 C21 73.7(3) 1_455 . . . ?
O23 Zn2 O21 C21 -161.4(3) 2_776 . . . ?
N32 Zn2 O21 C21 -45.4(4) . . . . ?
O13 Zn1 N31 C31 155.7(3) 2 . . . ?
O11 Zn1 N31 C31 -54.3(4) . . . . ?
O1 Zn1 N31 C31 45.9(3) . . . . ?
O13 Zn1 N31 C35 -21.0(5) 2 . . . ?
O11 Zn1 N31 C35 129.0(4) . . . . ?
O1 Zn1 N31 C35 -130.8(4) . . . . ?
O21 Zn2 N32 C311 -170.1(3) . . . . ?
O24 Zn2 N32 C311 73.5(3) 1_455 . . . ?
O23 Zn2 N32 C311 -54.2(3) 2_776 . . . ?
O21 Zn2 N32 C312 11.6(4) . . . . ?
O24 Zn2 N32 C312 -104.8(4) 1_455 . . . ?
O23 Zn2 N32 C312 127.5(4) 2_776 . . . ?
Zn1 O11 C11 O12 1.8(4) . . . . ?
Zn1 O11 C11 C12 177.1(3) . . . . ?
O12 C11 C12 C17 -9.1(6) . . . . ?
O11 C11 C12 C17 175.7(3) . . . . ?
O12 C11 C12 C13 -137.1(4) . . . . ?
O11 C11 C12 C13 47.7(5) . . . . ?
C17 C12 C13 C14 55.9(5) . . . . ?
C11 C12 C13 C14 -175.3(3) . . . . ?
C17 C12 C13 C18 -70.2(5) . . . . ?
C11 C12 C13 C18 58.6(5) . . . . ?
C12 C13 C14 C15 -54.9(5) . . . . ?
C18 C13 C14 C15 71.7(5) . . . . ?
C13 C14 C15 C16 54.3(5) . . . . ?
C14 C15 C16 C17 -54.7(6) . . . . ?
C15 C16 C17 C12 55.2(5) . . . . ?
C13 C12 C17 C16 -55.8(5) . . . . ?
C11 C12 C17 C16 175.5(4) . . . . ?
Zn1 O13 C18 O14 0.1(5) 2 . . . ?
Zn1 O13 C18 C13 -178.6(3) 2 . . . ?
C14 C13 C18 O14 32.7(6) . . . . ?
C12 C13 C18 O14 158.4(4) . . . . ?
C14 C13 C18 O13 -148.5(4) . . . . ?
C12 C13 C18 O13 -22.8(5) . . . . ?
Zn2 O21 C21 O22 18.3(6) . . . . ?
Zn2 O21 C21 C22 -160.3(3) . . . . ?
O22 C21 C22 C27 -16.6(7) . . . . ?
O21 C21 C22 C27 161.9(4) . . . . ?
O22 C21 C22 C23 -140.2(5) . . . . ?
O21 C21 C22 C23 38.4(5) . . . . ?
C21 C22 C23 C28 -62.5(5) . . . . ?
C27 C22 C23 C28 171.7(4) . . . . ?
C21 C22 C23 C24 67.2(4) . . . . ?
C27 C22 C23 C24 -58.6(5) . . . . ?
C28 C23 C24 C25 -171.8(4) . . . . ?
C22 C23 C24 C25 58.9(5) . . . . ?
C23 C24 C25 C26 -56.3(6) . . . . ?
C24 C25 C26 C27 53.8(6) . . . . ?
C25 C26 C27 C22 -54.1(6) . . . . ?
C21 C22 C27 C26 -67.7(5) . . . . ?
C23 C22 C27 C26 56.1(5) . . . . ?
Zn2 O24 C28 O23 -88.1(8) 1_655 . . . ?
Zn2 O24 C28 C23 97.8(7) 1_655 . . . ?
Zn2 O23 C28 O24 11.0(6) 2_776 . . . ?
Zn2 O23 C28 C23 -175.0(3) 2_776 . . . ?
C24 C23 C28 O24 173.2(4) . . . . ?
C22 C23 C28 O24 -59.3(5) . . . . ?
C24 C23 C28 O23 -1.1(6) . . . . ?
C22 C23 C28 O23 126.4(4) . . . . ?
C35 N31 C31 C32 0.2(7) . . . . ?
Zn1 N31 C31 C32 -176.8(4) . . . . ?
N31 C31 C32 C33 0.4(7) . . . . ?
C31 C32 C33 C34 -1.2(7) . . . . ?
C31 C32 C33 C36 179.0(5) . . . . ?
C32 C33 C34 C35 1.5(7) . . . . ?
C36 C33 C34 C35 -178.8(5) . . . . ?
C31 N31 C35 C34 0.1(7) . . . . ?
Zn1 N31 C35 C34 176.8(4) . . . . ?
C33 C34 C35 N31 -0.9(8) . . . . ?
C34 C33 C36 C37 -52.8(7) . . . . ?
C32 C33 C36 C37 127.0(5) . . . . ?
C33 C36 C37 C38 -170.7(5) . . . . ?
C36 C37 C38 C39 -170.1(4) . . . . ?
C37 C38 C39 C310 130.7(5) . . . . ?
C37 C38 C39 C313 -50.3(7) . . . . ?
C313 C39 C310 C311 0.9(7) . . . . ?
C38 C39 C310 C311 180.0(4) . . . . ?
C312 N32 C311 C310 -2.0(6) . . . . ?
Zn2 N32 C311 C310 179.6(3) . . . . ?
C39 C310 C311 N32 0.4(7) . . . . ?
C311 N32 C312 C313 2.2(7) . . . . ?
Zn2 N32 C312 C313 -179.5(4) . . . . ?
N32 C312 C313 C39 -0.9(8) . . . . ?
C310 C39 C313 C312 -0.7(7) . . . . ?
C38 C39 C313 C312 -179.8(4) . . . . ?
