#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052614.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_7052614
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            'C36 H45 N4 O12.5 S4 Zn2'
_chemical_formula_weight         992.75
_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                96.562(2)
_cell_angle_beta                 98.759(2)
_cell_angle_gamma                113.605(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3877(11)
_cell_length_b                   10.6229(12)
_cell_length_c                   23.554(3)
_cell_measurement_reflns_used    1622
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.99
_cell_volume                     2309.4(5)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0821
_diffrn_reflns_av_sigmaI/netI    0.2368
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12885
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1025
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.871
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8842
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0812P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                3351
_reflns_number_total             8842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00869a.txt
_cod_data_source_block           6
_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_cell_volume        2309.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36 H45 N4 O12.50 S4 Zn2'
_cod_database_code               7052614
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 -0.24285(11) 0.09477(10) 0.17777(4) 0.0377(3) Uani 1 1 d . . .
Zn2 Zn -0.12133(12) 0.68298(10) 0.32154(4) 0.0460(3) Uani 1 1 d . . .
O11 O -0.2104(7) 0.2375(6) 0.1262(2) 0.0549(18) Uani 1 1 d . . .
O12 O -0.3237(7) 0.2907(5) 0.1916(2) 0.0459(17) Uani 1 1 d . . .
O13 O -0.1256(7) 0.6052(5) 0.2381(2) 0.0480(16) Uani 1 1 d . . .
O14 O -0.3223(8) 0.6219(7) 0.2475(2) 0.064(2) Uani 1 1 d . . .
O21 O -0.2249(8) 0.0762(7) 0.2633(2) 0.0504(17) Uani 1 1 d . . .
O22 O -0.0240(8) 0.2225(6) 0.2460(2) 0.0608(19) Uani 1 1 d . . .
O23 O -0.1463(7) -0.1681(6) 0.3725(2) 0.0529(17) Uani 1 1 d . . .
O24 O -0.0217(7) -0.0658(6) 0.3094(2) 0.0555(19) Uani 1 1 d . . .
N31 N -0.1590(7) -0.0209(6) 0.1324(2) 0.0285(16) Uani 1 1 d . . .
N32 N 0.5445(7) -0.0495(7) 0.1456(3) 0.0349(17) Uani 1 1 d . . .
N41 N 0.0797(8) 0.7124(7) 0.3697(3) 0.045(2) Uani 1 1 d . . .
N42 N 0.2422(8) 0.4892(7) 0.6442(3) 0.0445(19) Uani 1 1 d . . .
C11 C -0.2633(10) 0.3162(8) 0.1503(4) 0.041(2) Uani 1 1 d . . .
C12 C -0.2430(9) 0.4464(8) 0.1227(3) 0.034(2) Uani 1 1 d . . .
H12 H -0.1373 0.5063 0.1293 0.041 Uiso 1 1 calc R . .
C13 C -0.3103(9) 0.5330(8) 0.1506(3) 0.030(2) Uani 1 1 d . . .
H13 H -0.2822 0.6181 0.1325 0.036 Uiso 1 1 calc R . .
C14 C -0.4731(9) 0.4637(8) 0.1350(3) 0.039(2) Uani 1 1 d . . .
H14A H -0.5084 0.3788 0.1524 0.046 Uiso 1 1 calc R . .
H14B H -0.5104 0.5287 0.1517 0.046 Uiso 1 1 calc R . .
C15 C -0.5281(10) 0.4243(9) 0.0703(3) 0.048(2) Uani 1 1 d . . .
H15A H -0.4999 0.5101 0.0535 0.057 Uiso 1 1 calc R . .
H15B H -0.6345 0.3761 0.0615 0.057 Uiso 1 1 calc R . .
C16 C -0.4689(11) 0.3280(9) 0.0419(3) 0.055(3) Uani 1 1 d . . .
H16A H -0.5050 0.3053 -0.0011 0.066 Uiso 1 1 calc R . .
H16B H -0.5007 0.2395 0.0569 0.066 Uiso 1 1 calc R . .
C17 C -0.3039(10) 0.4043(9) 0.0569(3) 0.047(2) Uani 1 1 d . . .
H17A H -0.2640 0.3424 0.0395 0.057 Uiso 1 1 calc R . .
H17B H -0.2734 0.4892 0.0393 0.057 Uiso 1 1 calc R . .
C18 C -0.2527(11) 0.5883(8) 0.2162(4) 0.041(2) Uani 1 1 d . . .
C21 C -0.0931(13) 0.1623(9) 0.2813(4) 0.048(3) Uani 1 1 d . . .
C22 C -0.0259(10) 0.1963(8) 0.3454(3) 0.040(2) Uani 1 1 d . . .
H22 H -0.0489 0.2729 0.3630 0.048 Uiso 1 1 calc R . .
C23 C -0.0944(9) 0.0732(8) 0.3757(3) 0.036(2) Uani 1 1 d . . .
H23 H -0.1988 0.0518 0.3708 0.043 Uiso 1 1 calc R . .
C24 C -0.0268(10) 0.1161(9) 0.4421(3) 0.043(2) Uani 1 1 d . . .
H24A H -0.0514 0.1905 0.4597 0.052 Uiso 1 1 calc R . .
H24B H -0.0677 0.0344 0.4609 0.052 Uiso 1 1 calc R . .
C25 C 0.1304(10) 0.1673(8) 0.4533(3) 0.050(3) Uani 1 1 d . . .
H25A H 0.1552 0.0913 0.4378 0.061 Uiso 1 1 calc R . .
H25B H 0.1706 0.1949 0.4960 0.061 Uiso 1 1 calc R . .
C26 C 0.1978(11) 0.2944(9) 0.4239(4) 0.056(3) Uani 1 1 d . . .
H26A H 0.1770 0.3721 0.4408 0.067 Uiso 1 1 calc R . .
H26B H 0.3036 0.3271 0.4317 0.067 Uiso 1 1 calc R . .
C27 C 0.1371(10) 0.2546(9) 0.3582(3) 0.049(2) Uani 1 1 d . . .
H27A H 0.1766 0.3382 0.3403 0.058 Uiso 1 1 calc R . .
H27B H 0.1661 0.1836 0.3407 0.058 Uiso 1 1 calc R . .
C28 C -0.0845(11) -0.0616(9) 0.3500(4) 0.049(3) Uani 1 1 d . . .
C31 C -0.0827(8) -0.0848(8) 0.1554(3) 0.032(2) Uani 1 1 d . . .
H31 H -0.0637 -0.0774 0.1967 0.039 Uiso 1 1 calc R . .
C32 C -0.0294(9) -0.1616(8) 0.1226(3) 0.034(2) Uani 1 1 d . . .
H32 H 0.0271 -0.2033 0.1409 0.041 Uiso 1 1 calc R . .
C33 C -0.0607(8) -0.1759(7) 0.0626(3) 0.0283(19) Uani 1 1 d . . .
C34 C -0.1389(9) -0.1097(8) 0.0381(3) 0.038(2) Uani 1 1 d . . .
H34 H -0.1606 -0.1162 -0.0031 0.045 Uiso 1 1 calc R . .
C35 C -0.1844(9) -0.0348(8) 0.0743(3) 0.033(2) Uani 1 1 d . . .
H35 H -0.2379 0.0108 0.0570 0.040 Uiso 1 1 calc R . .
C36 C 0.2626(9) -0.2386(8) 0.0931(3) 0.036(2) Uani 1 1 d . . .
C37 C 0.3089(9) -0.1043(9) 0.0897(4) 0.046(2) Uani 1 1 d . . .
H37 H 0.2472 -0.0713 0.0686 0.055 Uiso 1 1 calc R . .
C38 C 0.4456(11) -0.0154(10) 0.1168(4) 0.058(3) Uani 1 1 d . . .
H38 H 0.4742 0.0808 0.1152 0.069 Uiso 1 1 calc R . .
C39 C 0.4950(11) -0.1818(10) 0.1493(4) 0.056(3) Uani 1 1 d . . .
H39 H 0.5593 -0.2116 0.1707 0.067 Uiso 1 1 calc R . .
C310 C 0.3582(11) -0.2810(10) 0.1249(4) 0.061(3) Uani 1 1 d . . .
H310 H 0.3290 -0.3755 0.1294 0.073 Uiso 1 1 calc R . .
C41 C 0.1261(10) 0.7921(8) 0.4237(3) 0.045(2) Uani 1 1 d . . .
H41 H 0.0692 0.8356 0.4370 0.054 Uiso 1 1 calc R . .
C42 C 0.2506(10) 0.8133(9) 0.4601(3) 0.045(2) Uani 1 1 d . . .
H42 H 0.2777 0.8674 0.4986 0.054 Uiso 1 1 calc R . .
C43 C 0.3376(10) 0.7553(9) 0.4406(4) 0.044(2) Uani 1 1 d . . .
C44 C 0.2955(12) 0.6767(10) 0.3863(4) 0.061(3) Uani 1 1 d . . .
H44 H 0.3533 0.6357 0.3720 0.074 Uiso 1 1 calc R . .
C45 C 0.1676(12) 0.6573(10) 0.3523(4) 0.063(3) Uani 1 1 d . . .
H45 H 0.1386 0.6017 0.3142 0.075 Uiso 1 1 calc R . .
C46 C 0.4057(10) 0.7104(8) 0.5948(3) 0.041(2) Uani 1 1 d . . .
C47 C 0.3579(12) 0.5746(10) 0.5668(4) 0.068(3) Uani 1 1 d . . .
H47 H 0.3798 0.5540 0.5301 0.082 Uiso 1 1 calc R . .
C48 C 0.2771(13) 0.4675(10) 0.5927(4) 0.074(4) Uani 1 1 d . . .
H48 H 0.2448 0.3736 0.5729 0.089 Uiso 1 1 calc R . .
C49 C 0.2910(10) 0.6199(9) 0.6705(3) 0.047(3) Uani 1 1 d . . .
H49 H 0.2686 0.6388 0.7073 0.056 Uiso 1 1 calc R . .
C410 C 0.3738(11) 0.7322(9) 0.6475(4) 0.051(3) Uani 1 1 d . . .
H410 H 0.4082 0.8250 0.6689 0.061 Uiso 1 1 calc R . .
S41 S 0.5078(3) 0.7810(3) 0.48366(10) 0.0581(7) Uani 1 1 d . . .
S42 S 0.5081(3) 0.8579(3) 0.56708(10) 0.0557(7) Uani 1 1 d . . .
S31 S -0.0055(3) -0.2707(2) 0.01270(9) 0.0473(7) Uani 1 1 d . . .
S32 S 0.0863(3) -0.3691(2) 0.06291(10) 0.0491(7) Uani 1 1 d . . .
O1W O 0.8025(8) 0.8380(7) 0.8885(3) 0.080(2) Uani 1 1 d U . .
O2W O 0.5140(11) 0.9081(10) 0.3038(4) 0.035(3) Uani 0.50 1 d PU . .
O3W O 0.4354(16) 0.6101(15) 0.2800(6) 0.084(4) Uani 0.50 1 d PU . .
O4W O 0.2648(16) 0.9448(14) 0.2734(6) 0.085(5) Uani 0.50 1 d PU . .
O5W O 0.1291(17) 0.6910(15) 0.2110(6) 0.088(5) Uani 0.50 1 d PU . .
O6W O 0.1614(17) 0.4755(15) 0.2230(6) 0.088(5) Uani 0.50 1 d PU . .
O7W O 0.6721(17) 0.8064(15) 0.7779(6) 0.092(5) Uani 0.50 1 d PU . .
O8W O 0.1026(18) 0.3773(16) 0.1239(7) 0.099(5) Uani 0.50 1 d PU . .
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
O11 Zn1 O21 142.0(2) . . ?
O11 Zn1 N31 95.6(2) . . ?
O21 Zn1 N31 111.9(2) . . ?
O11 Zn1 N32 104.6(3) . 1_455 ?
O21 Zn1 N32 99.0(3) . 1_455 ?
N31 Zn1 N32 94.5(3) . 1_455 ?
O11 Zn1 O22 95.4(2) . . ?
O21 Zn1 O22 59.1(2) . . ?
N31 Zn1 O22 92.5(2) . . ?
N32 Zn1 O22 158.0(2) 1_455 . ?
O11 Zn1 C21 120.1(3) . . ?
O21 Zn1 C21 29.9(3) . . ?
N31 Zn1 C21 103.9(3) . . ?
N32 Zn1 C21 128.9(3) 1_455 . ?
O22 Zn1 C21 29.2(3) . . ?
O11 Zn1 C11 29.4(2) . . ?
O21 Zn1 C11 118.0(2) . . ?
N31 Zn1 C11 125.0(3) . . ?
N32 Zn1 C11 99.1(3) 1_455 . ?
O22 Zn1 C11 93.9(2) . . ?
C21 Zn1 C11 107.7(3) . . ?
O23 Zn2 O13 144.7(2) 1_565 . ?
O23 Zn2 N42 98.6(3) 1_565 2_566 ?
O13 Zn2 N42 106.0(2) . 2_566 ?
O23 Zn2 N41 97.7(3) 1_565 . ?
O13 Zn2 N41 104.6(3) . . ?
N42 Zn2 N41 95.5(3) 2_566 . ?
O23 Zn2 O14 97.5(2) 1_565 . ?
O13 Zn2 O14 59.2(2) . . ?
N42 Zn2 O14 88.1(3) 2_566 . ?
N41 Zn2 O14 163.7(3) . . ?
O23 Zn2 C18 122.7(3) 1_565 . ?
O13 Zn2 C18 30.2(3) . . ?
N42 Zn2 C18 97.5(3) 2_566 . ?
N41 Zn2 C18 134.7(3) . . ?
O14 Zn2 C18 29.0(2) . . ?
O23 Zn2 C28 29.1(3) 1_565 1_565 ?
O13 Zn2 C28 119.9(3) . 1_565 ?
N42 Zn2 C28 127.6(3) 2_566 1_565 ?
N41 Zn2 C28 96.0(3) . 1_565 ?
O14 Zn2 C28 94.4(2) . 1_565 ?
C18 Zn2 C28 109.4(3) . 1_565 ?
C11 O11 Zn1 101.1(5) . . ?
C18 O13 Zn2 96.5(6) . . ?
C18 O14 Zn2 84.5(6) . . ?
C21 O21 Zn1 97.4(6) . . ?
C21 O22 Zn1 83.8(6) . . ?
C28 O23 Zn2 101.2(6) . 1_545 ?
C31 N31 C35 116.4(6) . . ?
C31 N31 Zn1 126.2(5) . . ?
C35 N31 Zn1 117.4(5) . . ?
C39 N32 C38 113.5(8) . . ?
C39 N32 Zn1 124.2(6) . 1_655 ?
C38 N32 Zn1 122.3(6) . 1_655 ?
C41 N41 C45 115.9(8) . . ?
C41 N41 Zn2 117.4(6) . . ?
C45 N41 Zn2 126.7(6) . . ?
C49 N42 C48 116.3(8) . . ?
C49 N42 Zn2 124.4(6) . 2_566 ?
C48 N42 Zn2 119.3(6) . 2_566 ?
O12 C11 O11 123.4(8) . . ?
O12 C11 C12 122.9(7) . . ?
O11 C11 C12 113.7(8) . . ?
O12 C11 Zn1 74.1(4) . . ?
O11 C11 Zn1 49.5(4) . . ?
C12 C11 Zn1 162.7(6) . . ?
C13 C12 C17 109.9(6) . . ?
C13 C12 C11 112.2(6) . . ?
C17 C12 C11 110.9(6) . . ?
C13 C12 H12 107.9 . . ?
C17 C12 H12 107.9 . . ?
C11 C12 H12 107.9 . . ?
C12 C13 C14 113.3(6) . . ?
C12 C13 C18 115.2(7) . . ?
C14 C13 C18 111.6(7) . . ?
C12 C13 H13 105.2 . . ?
C14 C13 H13 105.2 . . ?
C18 C13 H13 105.2 . . ?
C15 C14 C13 111.0(7) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.6(7) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 108.2(7) . . ?
C15 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C12 C17 C16 112.1(7) . . ?
C12 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C12 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
O14 C18 O13 119.7(8) . . ?
O14 C18 C13 122.0(9) . . ?
O13 C18 C13 118.2(9) . . ?
O14 C18 Zn2 66.5(5) . . ?
O13 C18 Zn2 53.3(4) . . ?
C13 C18 Zn2 171.3(7) . . ?
O22 C21 O21 119.7(8) . . ?
O22 C21 C22 120.9(10) . . ?
O21 C21 C22 119.3(9) . . ?
O22 C21 Zn1 67.0(5) . . ?
O21 C21 Zn1 52.7(4) . . ?
C22 C21 Zn1 171.2(8) . . ?
C21 C22 C27 113.3(8) . . ?
C21 C22 C23 112.0(7) . . ?
C27 C22 C23 112.6(6) . . ?
C21 C22 H22 106.1 . . ?
C27 C22 H22 106.1 . . ?
C23 C22 H22 106.1 . . ?
C22 C23 C28 114.1(7) . . ?
C22 C23 C24 109.9(7) . . ?
C28 C23 C24 110.1(6) . . ?
C22 C23 H23 107.5 . . ?
C28 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C25 C24 C23 111.3(7) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 110.7(7) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 110.5(7) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C22 C27 C26 110.3(8) . . ?
C22 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C22 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
O24 C28 O23 122.7(8) . . ?
O24 C28 C23 121.6(8) . . ?
O23 C28 C23 115.7(9) . . ?
O24 C28 Zn2 73.2(5) . 1_545 ?
O23 C28 Zn2 49.6(4) . 1_545 ?
C23 C28 Zn2 164.7(8) . 1_545 ?
N31 C31 C32 123.6(7) . . ?
N31 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C33 C32 C31 118.1(7) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C34 C33 C32 118.9(7) . . ?
C34 C33 S31 115.5(6) . . ?
C32 C33 S31 125.5(6) . . ?
C35 C34 C33 118.3(7) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
N31 C35 C34 124.6(7) . . ?
N31 C35 H35 117.7 . . ?
C34 C35 H35 117.7 . . ?
C37 C36 C310 118.1(8) . . ?
C37 C36 S32 125.3(7) . . ?
C310 C36 S32 116.6(7) . . ?
C36 C37 C38 118.7(8) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
N32 C38 C37 126.4(9) . . ?
N32 C38 H38 116.8 . . ?
C37 C38 H38 116.8 . . ?
N32 C39 C310 125.4(8) . . ?
N32 C39 H39 117.3 . . ?
C310 C39 H39 117.3 . . ?
C39 C310 C36 117.9(9) . . ?
C39 C310 H310 121.1 . . ?
C36 C310 H310 121.1 . . ?
N41 C41 C42 123.0(8) . . ?
N41 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C41 C42 C43 119.2(8) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 119.3(9) . . ?
C44 C43 S41 117.3(8) . . ?
C42 C43 S41 123.4(7) . . ?
C43 C44 C45 118.5(9) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
N41 C45 C44 124.1(8) . . ?
N41 C45 H45 118.0 . . ?
C44 C45 H45 118.0 . . ?
C410 C46 C47 117.5(8) . . ?
C410 C46 S42 118.2(7) . . ?
C47 C46 S42 124.3(7) . . ?
C46 C47 C48 119.0(9) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
N42 C48 C47 123.5(9) . . ?
N42 C48 H48 118.2 . . ?
C47 C48 H48 118.2 . . ?
N42 C49 C410 123.3(8) . . ?
N42 C49 H49 118.3 . . ?
C410 C49 H49 118.3 . . ?
C46 C410 C49 120.4(8) . . ?
C46 C410 H410 119.8 . . ?
C49 C410 H410 119.8 . . ?
C43 S41 S42 105.1(3) . . ?
C46 S42 S41 105.4(3) . . ?
C33 S31 S32 104.4(3) . . ?
C36 S32 S31 103.5(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 O11 2.006(6) . ?
Zn1 O21 2.034(5) . ?
Zn1 N31 2.063(6) . ?
Zn1 N32 2.078(7) 1_455 ?
Zn1 O22 2.347(6) . ?
Zn1 C21 2.536(9) . ?
Zn1 C11 2.589(8) . ?
Zn2 O23 2.000(6) 1_565 ?
Zn2 O13 2.029(5) . ?
Zn2 N42 2.093(7) 2_566 ?
Zn2 N41 2.102(7) . ?
Zn2 O14 2.317(7) . ?
Zn2 C18 2.516(8) . ?
Zn2 C28 2.576(8) 1_565 ?
O11 C11 1.295(9) . ?
O12 C11 1.234(9) . ?
O13 C18 1.274(10) . ?
O14 C18 1.226(10) . ?
O21 C21 1.274(11) . ?
O22 C21 1.246(11) . ?
O23 C28 1.279(10) . ?
O23 Zn2 2.000(6) 1_545 ?
O24 C28 1.243(10) . ?
N31 C31 1.329(9) . ?
N31 C35 1.332(8) . ?
N32 C39 1.308(10) . ?
N32 C38 1.338(10) . ?
N32 Zn1 2.078(7) 1_655 ?
N41 C41 1.344(9) . ?
N41 C45 1.353(11) . ?
N42 C49 1.309(9) . ?
N42 C48 1.338(10) . ?
N42 Zn2 2.093(7) 2_566 ?
C11 C12 1.547(10) . ?
C12 C13 1.511(10) . ?
C12 C17 1.523(10) . ?
C12 H12 1.0000 . ?
C13 C14 1.512(11) . ?
C13 C18 1.524(11) . ?
C13 H13 1.0000 . ?
C14 C15 1.491(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.532(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.535(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.500(11) . ?
C22 C27 1.518(12) . ?
C22 C23 1.532(10) . ?
C22 H22 1.0000 . ?
C23 C28 1.538(11) . ?
C23 C24 1.547(10) . ?
C23 H23 1.0000 . ?
C24 C25 1.469(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.548(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 Zn2 2.575(8) 1_545 ?
C31 C32 1.385(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(10) . ?
C33 S31 1.768(7) . ?
C34 C35 1.361(10) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.327(10) . ?
C36 C310 1.399(11) . ?
C36 S32 1.768(8) . ?
C37 C38 1.352(11) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C310 1.369(12) . ?
C39 H39 0.9500 . ?
C310 H310 0.9500 . ?
C41 C42 1.358(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.348(11) . ?
C43 S41 1.798(9) . ?
C44 C45 1.366(12) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C410 1.350(10) . ?
C46 C47 1.369(11) . ?
C46 S42 1.768(9) . ?
C47 C48 1.386(12) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C410 1.388(11) . ?
C49 H49 0.9500 . ?
C410 H410 0.9500 . ?
S41 S42 2.039(4) . ?
S31 S32 2.034(3) . ?
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
O21 Zn1 O11 C11 -44.2(7) . . . . ?
N31 Zn1 O11 C11 178.6(5) . . . . ?
N32 Zn1 O11 C11 82.4(5) 1_455 . . . ?
O22 Zn1 O11 C11 -88.4(5) . . . . ?
C21 Zn1 O11 C11 -71.8(6) . . . . ?
O23 Zn2 O13 C18 -55.4(7) 1_565 . . . ?
N42 Zn2 O13 C18 77.1(5) 2_566 . . . ?
N41 Zn2 O13 C18 177.4(5) . . . . ?
O14 Zn2 O13 C18 -0.7(5) . . . . ?
C28 Zn2 O13 C18 -76.7(6) 1_565 . . . ?
O23 Zn2 O14 C18 152.3(5) 1_565 . . . ?
O13 Zn2 O14 C18 0.7(5) . . . . ?
N42 Zn2 O14 C18 -109.3(5) 2_566 . . . ?
N41 Zn2 O14 C18 -6.1(11) . . . . ?
C28 Zn2 O14 C18 123.2(5) 1_565 . . . ?
O11 Zn1 O21 C21 -53.7(7) . . . . ?
N31 Zn1 O21 C21 79.6(5) . . . . ?
N32 Zn1 O21 C21 178.2(5) 1_455 . . . ?
O22 Zn1 O21 C21 0.3(5) . . . . ?
C11 Zn1 O21 C21 -76.5(6) . . . . ?
O11 Zn1 O22 C21 149.6(5) . . . . ?
O21 Zn1 O22 C21 -0.3(5) . . . . ?
N31 Zn1 O22 C21 -114.5(5) . . . . ?
N32 Zn1 O22 C21 -6.0(9) 1_455 . . . ?
C11 Zn1 O22 C21 120.2(5) . . . . ?
O11 Zn1 N31 C31 143.8(7) . . . . ?
O21 Zn1 N31 C31 -9.5(7) . . . . ?
N32 Zn1 N31 C31 -111.0(7) 1_455 . . . ?
O22 Zn1 N31 C31 48.1(7) . . . . ?
C21 Zn1 N31 C31 20.9(7) . . . . ?
C11 Zn1 N31 C31 144.6(6) . . . . ?
O11 Zn1 N31 C35 -37.0(6) . . . . ?
O21 Zn1 N31 C35 169.8(6) . . . . ?
N32 Zn1 N31 C35 68.2(6) 1_455 . . . ?
O22 Zn1 N31 C35 -132.6(6) . . . . ?
C21 Zn1 N31 C35 -159.9(6) . . . . ?
C11 Zn1 N31 C35 -36.1(7) . . . . ?
O23 Zn2 N41 C41 12.9(6) 1_565 . . . ?
O13 Zn2 N41 C41 165.3(6) . . . . ?
N42 Zn2 N41 C41 -86.6(6) 2_566 . . . ?
O14 Zn2 N41 C41 171.3(7) . . . . ?
C18 Zn2 N41 C41 167.1(5) . . . . ?
C28 Zn2 N41 C41 42.2(7) 1_565 . . . ?
O23 Zn2 N41 C45 -168.3(7) 1_565 . . . ?
O13 Zn2 N41 C45 -15.9(8) . . . . ?
N42 Zn2 N41 C45 92.3(7) 2_566 . . . ?
O14 Zn2 N41 C45 -9.9(14) . . . . ?
C18 Zn2 N41 C45 -14.0(9) . . . . ?
C28 Zn2 N41 C45 -139.0(8) 1_565 . . . ?
Zn1 O11 C11 O12 -4.2(9) . . . . ?
Zn1 O11 C11 C12 175.3(5) . . . . ?
O11 Zn1 C11 O12 176.3(8) . . . . ?
O21 Zn1 C11 O12 -32.8(6) . . . . ?
N31 Zn1 C11 O12 174.6(4) . . . . ?
N32 Zn1 C11 O12 72.6(5) 1_455 . . . ?
O22 Zn1 C11 O12 -89.6(5) . . . . ?
C21 Zn1 C11 O12 -63.3(6) . . . . ?
O21 Zn1 C11 O11 150.9(5) . . . . ?
N31 Zn1 C11 O11 -1.7(6) . . . . ?
N32 Zn1 C11 O11 -103.8(5) 1_455 . . . ?
O22 Zn1 C11 O11 94.0(5) . . . . ?
C21 Zn1 C11 O11 120.4(5) . . . . ?
O11 Zn1 C11 C12 -14.5(16) . . . . ?
O21 Zn1 C11 C12 136.4(18) . . . . ?
N31 Zn1 C11 C12 -16.3(19) . . . . ?
N32 Zn1 C11 C12 -118.3(18) 1_455 . . . ?
O22 Zn1 C11 C12 79.5(18) . . . . ?
C21 Zn1 C11 C12 105.8(18) . . . . ?
O12 C11 C12 C13 -2.3(11) . . . . ?
O11 C11 C12 C13 178.2(7) . . . . ?
Zn1 C11 C12 C13 -169.8(15) . . . . ?
O12 C11 C12 C17 -125.6(8) . . . . ?
O11 C11 C12 C17 54.8(10) . . . . ?
Zn1 C11 C12 C17 67(2) . . . . ?
C17 C12 C13 C14 52.7(9) . . . . ?
C11 C12 C13 C14 -71.2(8) . . . . ?
C17 C12 C13 C18 -177.0(7) . . . . ?
C11 C12 C13 C18 59.1(9) . . . . ?
C12 C13 C14 C15 -54.2(8) . . . . ?
C18 C13 C14 C15 173.7(6) . . . . ?
C13 C14 C15 C16 56.9(9) . . . . ?
C14 C15 C16 C17 -58.3(9) . . . . ?
C13 C12 C17 C16 -55.1(9) . . . . ?
C11 C12 C17 C16 69.5(9) . . . . ?
C15 C16 C17 C12 57.6(8) . . . . ?
Zn2 O14 C18 O13 -1.1(7) . . . . ?
Zn2 O14 C18 C13 -178.0(7) . . . . ?
Zn2 O13 C18 O14 1.3(8) . . . . ?
Zn2 O13 C18 C13 178.3(6) . . . . ?
C12 C13 C18 O14 -157.5(8) . . . . ?
C14 C13 C18 O14 -26.4(10) . . . . ?
C12 C13 C18 O13 25.5(11) . . . . ?
C14 C13 C18 O13 156.7(7) . . . . ?
O23 Zn2 C18 O14 -33.2(6) 1_565 . . . ?
O13 Zn2 C18 O14 -178.8(8) . . . . ?
N42 Zn2 C18 O14 72.1(5) 2_566 . . . ?
N41 Zn2 C18 O14 177.6(4) . . . . ?
C28 Zn2 C18 O14 -62.2(6) 1_565 . . . ?
O23 Zn2 C18 O13 145.6(4) 1_565 . . . ?
N42 Zn2 C18 O13 -109.1(5) 2_566 . . . ?
N41 Zn2 C18 O13 -3.6(6) . . . . ?
O14 Zn2 C18 O13 178.8(8) . . . . ?
C28 Zn2 C18 O13 116.6(5) 1_565 . . . ?
Zn1 O22 C21 O21 0.5(8) . . . . ?
Zn1 O22 C21 C22 -175.6(7) . . . . ?
Zn1 O21 C21 O22 -0.6(9) . . . . ?
Zn1 O21 C21 C22 175.6(6) . . . . ?
O11 Zn1 C21 O22 -35.6(6) . . . . ?
O21 Zn1 C21 O22 179.4(8) . . . . ?
N31 Zn1 C21 O22 69.5(5) . . . . ?
N32 Zn1 C21 O22 177.1(4) 1_455 . . . ?
C11 Zn1 C21 O22 -64.9(6) . . . . ?
O11 Zn1 C21 O21 145.0(5) . . . . ?
N31 Zn1 C21 O21 -110.0(5) . . . . ?
N32 Zn1 C21 O21 -2.3(6) 1_455 . . . ?
O22 Zn1 C21 O21 -179.4(8) . . . . ?
C11 Zn1 C21 O21 115.7(5) . . . . ?
O22 C21 C22 C27 -24.9(11) . . . . ?
O21 C21 C22 C27 159.0(7) . . . . ?
O22 C21 C22 C23 -153.6(8) . . . . ?
O21 C21 C22 C23 30.3(11) . . . . ?
C21 C22 C23 C28 58.7(10) . . . . ?
C27 C22 C23 C28 -70.4(9) . . . . ?
C21 C22 C23 C24 -177.1(7) . . . . ?
C27 C22 C23 C24 53.8(9) . . . . ?
C22 C23 C24 C25 -55.8(9) . . . . ?
C28 C23 C24 C25 70.7(10) . . . . ?
C23 C24 C25 C26 58.5(9) . . . . ?
C24 C25 C26 C27 -58.9(10) . . . . ?
C21 C22 C27 C26 176.7(6) . . . . ?
C23 C22 C27 C26 -54.9(9) . . . . ?
C25 C26 C27 C22 55.9(10) . . . . ?
Zn2 O23 C28 O24 -4.1(9) 1_545 . . . ?
Zn2 O23 C28 C23 175.0(6) 1_545 . . . ?
C22 C23 C28 O24 2.2(11) . . . . ?
C24 C23 C28 O24 -122.0(9) . . . . ?
C22 C23 C28 O23 -176.9(7) . . . . ?
C24 C23 C28 O23 58.9(10) . . . . ?
C22 C23 C28 Zn2 -162.3(17) . . . 1_545 ?
C24 C23 C28 Zn2 74(2) . . . 1_545 ?
C35 N31 C31 C32 0.5(12) . . . . ?
Zn1 N31 C31 C32 179.8(6) . . . . ?
N31 C31 C32 C33 -1.9(12) . . . . ?
C31 C32 C33 C34 2.2(12) . . . . ?
C31 C32 C33 S31 -179.3(6) . . . . ?
C32 C33 C34 C35 -1.2(12) . . . . ?
S31 C33 C34 C35 -179.9(6) . . . . ?
C31 N31 C35 C34 0.6(12) . . . . ?
Zn1 N31 C35 C34 -178.7(6) . . . . ?
C33 C34 C35 N31 -0.2(13) . . . . ?
C310 C36 C37 C38 0.2(13) . . . . ?
S32 C36 C37 C38 177.6(7) . . . . ?
C39 N32 C38 C37 -4.3(13) . . . . ?
Zn1 N32 C38 C37 173.4(7) 1_655 . . . ?
C36 C37 C38 N32 3.0(15) . . . . ?
C38 N32 C39 C310 2.5(13) . . . . ?
Zn1 N32 C39 C310 -175.1(7) 1_655 . . . ?
N32 C39 C310 C36 0.2(15) . . . . ?
C37 C36 C310 C39 -1.7(13) . . . . ?
S32 C36 C310 C39 -179.3(7) . . . . ?
C45 N41 C41 C42 -2.3(13) . . . . ?
Zn2 N41 C41 C42 176.7(7) . . . . ?
N41 C41 C42 C43 2.5(13) . . . . ?
C41 C42 C43 C44 -1.3(13) . . . . ?
C41 C42 C43 S41 177.7(6) . . . . ?
C42 C43 C44 C45 0.1(14) . . . . ?
S41 C43 C44 C45 -179.0(7) . . . . ?
C41 N41 C45 C44 1.0(14) . . . . ?
Zn2 N41 C45 C44 -177.9(7) . . . . ?
C43 C44 C45 N41 0.1(16) . . . . ?
C410 C46 C47 C48 1.6(15) . . . . ?
S42 C46 C47 C48 -179.4(8) . . . . ?
C49 N42 C48 C47 -1.2(15) . . . . ?
Zn2 N42 C48 C47 -179.3(9) 2_566 . . . ?
C46 C47 C48 N42 0.2(17) . . . . ?
C48 N42 C49 C410 0.4(13) . . . . ?
Zn2 N42 C49 C410 178.5(6) 2_566 . . . ?
C47 C46 C410 C49 -2.3(13) . . . . ?
S42 C46 C410 C49 178.6(7) . . . . ?
N42 C49 C410 C46 1.4(14) . . . . ?
C44 C43 S41 S42 -165.7(7) . . . . ?
C42 C43 S41 S42 15.3(8) . . . . ?
C410 C46 S42 S41 -172.5(6) . . . . ?
C47 C46 S42 S41 8.5(9) . . . . ?
C43 S41 S42 C46 80.4(4) . . . . ?
C34 C33 S31 S32 -174.2(6) . . . . ?
C32 C33 S31 S32 7.2(8) . . . . ?
C37 C36 S32 S31 9.7(8) . . . . ?
C310 C36 S32 S31 -172.9(6) . . . . ?
C33 S31 S32 C36 -82.0(4) . . . . ?
