#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:52:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179601 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/65/4506544.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_4506544
loop_
_publ_author_name
'Li, Huijun'
'Zhao, Bei'
'Ding, Ran'
'Jia, Yanyuan'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Structural Diversity for a Series of Novel Zn Metal--Organic Frameworks
 Based on Different Secondary Building Units
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4170
_journal_paper_doi               10.1021/cg3006794
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C32 H58 N6 O27 S4 Zn3'
_chemical_formula_weight         1283.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_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                107.23(3)
_cell_angle_beta                 91.26(3)
_cell_angle_gamma                110.36(3)
_cell_formula_units_Z            2
_cell_length_a                   10.715(2)
_cell_length_b                   12.993(3)
_cell_length_c                   20.374(4)
_cell_measurement_reflns_used    4887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1117
_cell_measurement_theta_min      1.7672
_cell_volume                     2515.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.1018
_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       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21885
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8144
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         8795
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0706
_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)+(0.0997P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                5807
_reflns_number_total             8795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3006794_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2514.9(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506544
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 0.04439(5) 0.39986(4) 1.27132(3) 0.03123(14) Uani 1 1 d . . .
Zn2 Zn 0.44455(5) -0.11940(4) 0.75232(3) 0.03222(14) Uani 1 1 d . . .
Zn3 Zn -0.16295(5) 0.11971(4) 1.16489(3) 0.03330(15) Uani 1 1 d . . .
C1 C 0.9413(4) 0.2394(4) 0.3293(3) 0.0302(12) Uani 1 1 d . . .
C2 C 0.8726(5) 0.1266(4) 0.3435(3) 0.0360(13) Uani 1 1 d . . .
H2A H 0.8658 0.0622 0.3026 0.043 Uiso 1 1 calc R . .
H2B H 0.7822 0.1196 0.3529 0.043 Uiso 1 1 calc R . .
C3 C 0.9488(5) 0.1196(4) 0.4049(2) 0.0361(13) Uani 1 1 d . . .
H3A H 1.0375 0.1218 0.3945 0.043 Uiso 1 1 calc R . .
H3B H 0.9600 0.1861 0.4453 0.043 Uiso 1 1 calc R . .
C4 C 0.8168(5) -0.3014(4) 0.3478(3) 0.0438(14) Uani 1 1 d . . .
H4A H 0.8111 -0.3033 0.2999 0.053 Uiso 1 1 calc R . .
H4B H 0.7401 -0.3656 0.3517 0.053 Uiso 1 1 calc R . .
C5 C 0.9428(5) -0.3167(4) 0.3669(3) 0.0471(16) Uani 1 1 d . . .
H5A H 0.9535 -0.3060 0.4161 0.056 Uiso 1 1 calc R . .
H5B H 1.0188 -0.2571 0.3582 0.056 Uiso 1 1 calc R . .
C6 C 0.9445(5) -0.4348(4) 0.3268(3) 0.0364(13) Uani 1 1 d . . .
C7 C 0.6180(4) -0.0922(4) 0.5278(2) 0.0382(13) Uani 1 1 d . . .
H7A H 0.5372 -0.1605 0.5074 0.046 Uiso 1 1 calc R . .
H7B H 0.5942 -0.0244 0.5355 0.046 Uiso 1 1 calc R . .
C8 C 0.6711(5) -0.0944(5) 0.5963(3) 0.0428(14) Uani 1 1 d . . .
H8A H 0.7548 -0.0283 0.6150 0.051 Uiso 1 1 calc R . .
H8B H 0.6909 -0.1642 0.5884 0.051 Uiso 1 1 calc R . .
C9 C 0.5748(5) -0.0913(4) 0.6495(3) 0.0386(14) Uani 1 1 d . . .
C10 C 0.7901(5) 0.0146(4) 0.4698(3) 0.0379(13) Uani 1 1 d . . .
C11 C 0.7187(5) -0.1951(4) 0.4393(3) 0.0387(14) Uani 1 1 d . . .
C12 C 0.8838(4) -0.0909(4) 0.3778(3) 0.0366(12) Uani 1 1 d . . .
C13 C 0.4156(5) 0.0757(4) 0.8179(3) 0.0350(12) Uani 1 1 d . . .
C14 C 0.3588(4) 0.1689(4) 0.8457(3) 0.0360(13) Uani 1 1 d . . .
H14A H 0.3076 0.1730 0.8073 0.043 Uiso 1 1 calc R . .
H14B H 0.2969 0.1464 0.8775 0.043 Uiso 1 1 calc R . .
C15 C 0.4615(4) 0.2868(4) 0.8823(3) 0.0349(13) Uani 1 1 d . . .
H15A H 0.5193 0.2824 0.9178 0.042 Uiso 1 1 calc R . .
H15B H 0.5169 0.3145 0.8495 0.042 Uiso 1 1 calc R . .
C16 C 0.3749(5) 0.7665(4) 0.8499(3) 0.0346(12) Uani 1 1 d . . .
C17 C 0.3931(5) 0.6842(4) 0.8865(3) 0.0428(13) Uani 1 1 d . . .
H17A H 0.4697 0.6644 0.8719 0.051 Uiso 1 1 calc R . .
H17B H 0.4122 0.7237 0.9362 0.051 Uiso 1 1 calc R . .
C18 C 0.2713(4) 0.5750(4) 0.8711(3) 0.0370(13) Uani 1 1 d . . .
H18A H 0.1944 0.5940 0.8860 0.044 Uiso 1 1 calc R . .
H18B H 0.2519 0.5345 0.8215 0.044 Uiso 1 1 calc R . .
C19 C 0.0462(4) 0.3233(4) 1.1243(3) 0.0345(12) Uani 1 1 d . . .
C20 C 0.0935(5) 0.3445(4) 1.0595(3) 0.0386(14) Uani 1 1 d . . .
H20A H 0.0315 0.3689 1.0384 0.046 Uiso 1 1 calc R . .
H20B H 0.0924 0.2724 1.0270 0.046 Uiso 1 1 calc R . .
C21 C 0.2324(5) 0.4350(4) 1.0717(2) 0.0379(13) Uani 1 1 d . . .
H21A H 0.2305 0.5102 1.0974 0.045 Uiso 1 1 calc R . .
H21B H 0.2919 0.4178 1.0998 0.045 Uiso 1 1 calc R . .
C22 C 0.2560(4) 0.5098(4) 0.9726(3) 0.0332(12) Uani 1 1 d . . .
C23 C 0.3553(4) 0.3688(4) 0.9775(3) 0.0312(12) Uani 1 1 d . . .
C24 C 0.3643(4) 0.4310(4) 0.8763(3) 0.0346(13) Uani 1 1 d . . .
C25 C -0.2743(9) 0.0998(7) 0.9733(4) 0.107(2) Uani 1 1 d U . .
H25A H -0.2627 0.1736 1.0064 0.161 Uiso 1 1 calc R A 1
H25B H -0.3671 0.0493 0.9655 0.161 Uiso 1 1 calc R A 1
H25C H -0.2472 0.1102 0.9303 0.161 Uiso 1 1 calc R A 1
C26 C -0.2176(8) -0.0841(7) 0.9388(4) 0.096(2) Uani 1 1 d U . .
H26A H -0.1696 -0.1278 0.9505 0.143 Uiso 1 1 calc R B 1
H26B H -0.1917 -0.0685 0.8969 0.143 Uiso 1 1 calc R B 1
H26C H -0.3125 -0.1280 0.9320 0.143 Uiso 1 1 calc R B 1
C27 C 0.4038(6) 0.5918(4) 1.2883(4) 0.0637(19) Uani 1 1 d . . .
H27A H 0.3373 0.6175 1.2739 0.096 Uiso 1 1 calc R . .
H27B H 0.4871 0.6269 1.2727 0.096 Uiso 1 1 calc R . .
H27C H 0.4170 0.6137 1.3381 0.096 Uiso 1 1 calc R . .
C28 C 0.4826(5) 0.4190(5) 1.2917(4) 0.068(2) Uani 1 1 d . . .
H28A H 0.4957 0.4566 1.3410 0.102 Uiso 1 1 calc R . .
H28B H 0.5635 0.4510 1.2732 0.102 Uiso 1 1 calc R . .
H28C H 0.4611 0.3373 1.2821 0.102 Uiso 1 1 calc R . .
C31 C 0.1472(6) 0.8664(6) 0.2288(4) 0.071(2) Uani 1 1 d . . .
H31A H 0.2021 0.9003 0.1983 0.106 Uiso 1 1 calc R . .
H31B H 0.1961 0.8361 0.2530 0.106 Uiso 1 1 calc R . .
H31C H 0.1238 0.9245 0.2616 0.106 Uiso 1 1 calc R . .
C32 C 0.0749(6) 0.6596(5) 0.1350(4) 0.074(2) Uani 1 1 d . . .
H32A H 0.0070 0.5898 0.1047 0.111 Uiso 1 1 calc R . .
H32B H 0.1222 0.6407 0.1674 0.111 Uiso 1 1 calc R . .
H32C H 0.1370 0.6964 0.1081 0.111 Uiso 1 1 calc R . .
N1 N 0.7180(4) -0.0891(3) 0.4792(2) 0.0363(11) Uani 1 1 d . . .
N2 N 0.8757(3) 0.0111(3) 0.4205(2) 0.0308(10) Uani 1 1 d . . .
N3 N 0.8108(4) -0.1908(3) 0.3927(2) 0.0384(11) Uani 1 1 d . . .
N4 N 0.3960(3) 0.3707(3) 0.9151(2) 0.0283(10) Uani 1 1 d . . .
N5 N 0.2952(3) 0.4996(3) 0.9078(2) 0.0315(10) Uani 1 1 d . . .
N6 N 0.2860(4) 0.4401(3) 1.0061(2) 0.0306(10) Uani 1 1 d . . .
O1 O 0.9296(3) 0.2394(2) 0.26568(15) 0.0281(8) Uani 1 1 d . . .
O2 O 1.0083(3) 0.3305(3) 0.37549(18) 0.0425(10) Uani 1 1 d . . .
O3 O 0.8416(4) -0.5175(3) 0.2977(2) 0.0536(12) Uani 1 1 d . . .
O4 O 1.0622(3) -0.4406(3) 0.32547(19) 0.0459(10) Uani 1 1 d . . .
O5 O 0.9555(4) -0.0904(3) 0.3337(2) 0.0615(11) Uani 1 1 d . . .
O6 O 0.6482(4) -0.2847(3) 0.4459(2) 0.0607(12) Uani 1 1 d . . .
O7 O 0.7829(4) 0.1066(3) 0.5045(2) 0.0555(11) Uani 1 1 d . . .
O8 O 0.4713(3) -0.0727(3) 0.63966(19) 0.0465(10) Uani 1 1 d . . .
O9 O 0.6056(3) -0.1119(3) 0.70425(17) 0.0388(9) Uani 1 1 d . . .
O10 O 0.3188(3) -0.2736(3) 0.6835(2) 0.0431(10) Uani 1 1 d . . .
H10 H 0.3085 -0.3256 0.7003 0.065 Uiso 1 1 calc R . .
O11 O 0.3301(3) -0.0294(2) 0.79155(16) 0.0309(8) Uani 1 1 d . . .
O12 O 0.5366(3) 0.0971(3) 0.8189(2) 0.0503(11) Uani 1 1 d . . .
O13 O 0.3960(4) 0.4253(3) 0.81925(19) 0.0510(10) Uani 1 1 d . . .
O14 O 0.3793(3) 0.3091(3) 1.0089(2) 0.0537(10) Uani 1 1 d . . .
O15 O 0.1957(3) 0.5715(3) 0.99828(19) 0.0474(10) Uani 1 1 d . . .
O16 O 0.2605(3) 0.7692(3) 0.8428(2) 0.0474(10) Uani 1 1 d . . .
O17 O 0.4754(3) 0.8236(3) 0.82845(19) 0.0463(10) Uani 1 1 d . . .
O18 O 0.0670(3) 0.4112(3) 1.17691(18) 0.0414(10) Uani 1 1 d . . .
O19 O -0.0059(3) 0.2210(3) 1.1231(2) 0.0500(11) Uani 1 1 d . . .
O20 O -0.2499(5) 0.0087(4) 1.0660(2) 0.0779(15) Uani 1 1 d . . .
O21 O -0.0474(3) 0.0235(3) 1.1745(2) 0.0510(11) Uani 1 1 d . . .
H21 H 0.0064 0.0582 1.2103 0.076 Uiso 1 1 calc R C .
O22 O 0.2305(3) 0.3949(3) 1.2901(2) 0.0455(10) Uani 1 1 d . . .
O24 O -0.0525(4) 0.7964(4) 0.1277(3) 0.0891(16) Uani 1 1 d . . .
O25 O 0.8314(4) 0.8464(3) 0.7283(3) 0.0741(15) Uani 1 1 d . . .
O26 O 0.7101(5) 0.2223(4) 0.6298(3) 0.107(2) Uani 1 1 d . . .
O27 O 0.4354(4) 0.1376(4) 0.6645(3) 0.0827(16) Uani 1 1 d . . .
S1 S 0.34945(12) 0.44090(11) 1.25267(8) 0.0421(4) Uani 1 1 d . . .
S2A S -0.1810(5) 0.0416(3) 1.00349(19) 0.0891(13) Uani 0.516(3) 1 d PU C 1
S2B S -0.3136(4) -0.0304(3) 0.99334(17) 0.0620(10) Uani 0.484(3) 1 d PU C 2
S4A S 0.2610(4) 0.5181(4) 0.5267(2) 0.0590(13) Uani 0.372(3) 1 d P D 1
S4B S 0.3436(2) 0.5920(2) 0.49515(12) 0.0502(7) Uani 0.628(3) 1 d P D 2
S3 S -0.00016(15) 0.75324(14) 0.17973(10) 0.0639(5) Uani 1 1 d . . .
O23 O 0.4080(4) 0.6359(5) 0.5713(3) 0.1068(19) Uani 1 1 d . . .
C29 C 0.1889(7) 0.6047(7) 0.4982(5) 0.104(3) Uani 1 1 d . . .
H29A H 0.1584 0.6488 0.5365 0.155 Uiso 1 1 calc R D 1
H29B H 0.1143 0.5554 0.4625 0.155 Uiso 1 1 calc R D 1
H29C H 0.2553 0.6568 0.4801 0.155 Uiso 1 1 calc R D 1
C30 C 0.3032(8) 0.4480(7) 0.4688(6) 0.150(4) Uani 1 1 d . . .
H30A H 0.3407 0.4009 0.4846 0.226 Uiso 1 1 calc R D 1
H30B H 0.3698 0.4977 0.4496 0.226 Uiso 1 1 calc R D 1
H30C H 0.2271 0.3989 0.4339 0.226 Uiso 1 1 calc R D 1
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'
S S 0.1246 0.1234 '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
O4 Zn1 O1 137.09(14) 1_466 1_456
O4 Zn1 O18 102.06(16) 1_466 .
O1 Zn1 O18 110.49(13) 1_456 .
O4 Zn1 O22 104.70(14) 1_466 .
O1 Zn1 O22 99.82(13) 1_456 .
O18 Zn1 O22 94.67(15) . .
O17 Zn2 O9 103.23(15) 1_545 .
O17 Zn2 O11 101.81(15) 1_545 .
O9 Zn2 O11 143.21(14) . .
O17 Zn2 O10 98.33(15) 1_545 .
O9 Zn2 O10 95.89(14) . .
O11 Zn2 O10 106.67(13) . .
O20 Zn3 O21 91.76(18) . .
O20 Zn3 O16 91.40(18) . 2_567
O21 Zn3 O16 174.16(13) . 2_567
O20 Zn3 O19 90.01(17) . .
O21 Zn3 O19 89.21(15) . .
O16 Zn3 O19 85.88(15) 2_567 .
O20 Zn3 O11 91.15(16) . 2_557
O21 Zn3 O11 96.05(14) . 2_557
O16 Zn3 O11 88.80(13) 2_567 2_557
O19 Zn3 O11 174.58(14) . 2_557
O20 Zn3 O1 177.99(16) . 1_456
O21 Zn3 O1 89.26(14) . 1_456
O16 Zn3 O1 87.43(13) 2_567 1_456
O19 Zn3 O1 88.27(13) . 1_456
O11 Zn3 O1 90.46(11) 2_557 1_456
O2 C1 O1 119.2(4) . .
O2 C1 C2 122.5(5) . .
O1 C1 C2 118.3(4) . .
C1 C2 C3 111.8(4) . .
C1 C2 H2A 109.3 . .
C3 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
C3 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
N2 C3 C2 111.0(3) . .
N2 C3 H3A 109.4 . .
C2 C3 H3A 109.4 . .
N2 C3 H3B 109.4 . .
C2 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
N3 C4 C5 112.2(4) . .
N3 C4 H4A 109.2 . .
C5 C4 H4A 109.2 . .
N3 C4 H4B 109.2 . .
C5 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C4 C5 C6 113.1(4) . .
C4 C5 H5A 109.0 . .
C6 C5 H5A 109.0 . .
C4 C5 H5B 109.0 . .
C6 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
O3 C6 O4 123.0(4) . .
O3 C6 C5 122.1(4) . .
O4 C6 C5 115.0(4) . .
N1 C7 C8 111.5(4) . .
N1 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
N1 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
C7 C8 C9 113.7(4) . .
C7 C8 H8A 108.8 . .
C9 C8 H8A 108.8 . .
C7 C8 H8B 108.8 . .
C9 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
O8 C9 O9 122.5(5) . .
O8 C9 C8 121.7(5) . .
O9 C9 C8 115.8(5) . .
O7 C10 N1 122.4(5) . .
O7 C10 N2 121.1(5) . .
N1 C10 N2 116.4(4) . .
O6 C11 N3 121.9(5) . .
O6 C11 N1 122.7(5) . .
N3 C11 N1 115.4(4) . .
O5 C12 N2 121.3(4) . .
O5 C12 N3 122.9(4) . .
N2 C12 N3 115.7(4) . .
O12 C13 O11 120.7(4) . .
O12 C13 C14 122.6(4) . .
O11 C13 C14 116.8(4) . .
C15 C14 C13 114.7(4) . .
C15 C14 H14A 108.6 . .
C13 C14 H14A 108.6 . .
C15 C14 H14B 108.6 . .
C13 C14 H14B 108.6 . .
H14A C14 H14B 107.6 . .
N4 C15 C14 111.1(3) . .
N4 C15 H15A 109.4 . .
C14 C15 H15A 109.4 . .
N4 C15 H15B 109.4 . .
C14 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
O16 C16 O17 125.4(5) . .
O16 C16 C17 117.3(4) . .
O17 C16 C17 117.3(4) . .
C18 C17 C16 112.4(4) . .
C18 C17 H17A 109.1 . .
C16 C17 H17A 109.1 . .
C18 C17 H17B 109.1 . .
C16 C17 H17B 109.1 . .
H17A C17 H17B 107.9 . .
N5 C18 C17 109.8(4) . .
N5 C18 H18A 109.7 . .
C17 C18 H18A 109.7 . .
N5 C18 H18B 109.7 . .
C17 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
O19 C19 O18 125.0(5) . .
O19 C19 C20 117.8(4) . .
O18 C19 C20 117.1(4) . .
C19 C20 C21 113.1(4) . .
C19 C20 H20A 109.0 . .
C21 C20 H20A 109.0 . .
C19 C20 H20B 109.0 . .
C21 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
N6 C21 C20 112.0(4) . .
N6 C21 H21A 109.2 . .
C20 C21 H21A 109.2 . .
N6 C21 H21B 109.2 . .
C20 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
O15 C22 N5 123.0(5) . .
O15 C22 N6 121.7(5) . .
N5 C22 N6 115.3(4) . .
O14 C23 N4 122.8(4) . .
O14 C23 N6 120.2(5) . .
N4 C23 N6 117.0(4) . .
O13 C24 N4 122.5(4) . .
O13 C24 N5 122.4(5) . .
N4 C24 N5 115.0(4) . .
S2A C25 S2B 47.2(3) . .
S2A C25 H25A 109.5 . .
S2B C25 H25A 124.4 . .
S2A C25 H25B 109.5 . .
S2B C25 H25B 62.3 . .
H25A C25 H25B 109.5 . .
S2A C25 H25C 109.5 . .
S2B C25 H25C 125.4 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
S2B C26 S2A 48.0(3) . .
S2B C26 H26A 121.8 . .
S2A C26 H26A 109.5 . .
S2B C26 H26B 128.1 . .
S2A C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
S2B C26 H26C 61.6 . .
S2A C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
S1 C27 H27A 109.5 . .
S1 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
S1 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
S1 C28 H28A 109.5 . .
S1 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
S1 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
S3 C31 H31A 109.5 . .
S3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
S3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
S3 C32 H32A 109.5 . .
S3 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
S3 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C10 N1 C11 124.3(4) . .
C10 N1 C7 118.9(4) . .
C11 N1 C7 116.2(4) . .
C12 N2 C10 123.5(4) . .
C12 N2 C3 117.4(4) . .
C10 N2 C3 118.5(4) . .
C11 N3 C12 123.8(4) . .
C11 N3 C4 118.4(4) . .
C12 N3 C4 117.1(4) . .
C23 N4 C24 124.5(4) . .
C23 N4 C15 116.5(4) . .
C24 N4 C15 118.2(4) . .
C22 N5 C24 125.3(4) . .
C22 N5 C18 117.7(4) . .
C24 N5 C18 116.8(4) . .
C23 N6 C22 122.6(4) . .
C23 N6 C21 118.7(4) . .
C22 N6 C21 118.5(4) . .
C1 O1 Zn1 104.0(2) . 1_654
C1 O1 Zn3 138.8(3) . 1_654
Zn1 O1 Zn3 117.12(16) 1_654 1_654
C6 O4 Zn1 109.2(3) . 1_644
C9 O9 Zn2 102.3(3) . .
Zn2 O10 H10 109.5 . .
C13 O11 Zn2 103.5(3) . .
C13 O11 Zn3 128.2(3) . 2_557
Zn2 O11 Zn3 114.67(14) . 2_557
C16 O16 Zn3 141.5(3) . 2_567
C16 O17 Zn2 117.8(3) . 1_565
C19 O18 Zn1 122.4(3) . .
C19 O19 Zn3 138.6(3) . .
S2B O20 S2A 53.2(3) . .
S2B O20 Zn3 158.9(3) . .
S2A O20 Zn3 117.1(3) . .
Zn3 O21 H21 109.5 . .
S1 O22 Zn1 124.2(2) . .
O22 S1 C27 104.6(3) . .
O22 S1 C28 104.3(3) . .
C27 S1 C28 99.3(3) . .
O20 S2A C25 104.9(5) . .
O20 S2A C26 106.0(4) . .
C25 S2A C26 101.1(5) . .
O20 S2B C26 110.0(4) . .
O20 S2B C25 103.8(4) . .
C26 S2B C25 95.8(5) . .
C30 S4A O23 105.5(4) . .
C30 S4A C29 110.1(6) . .
O23 S4A C29 94.3(4) . .
O23 S4B C30 105.6(5) . .
O23 S4B C29 105.2(4) . .
C30 S4B C29 102.8(4) . .
O24 S3 C32 107.3(3) . .
O24 S3 C31 107.4(3) . .
C32 S3 C31 97.5(3) . .
S4B O23 S4A 49.2(2) . .
S4B C29 S4A 46.5(3) . .
S4B C29 H29A 127.8 . .
S4A C29 H29A 109.5 . .
S4B C29 H29B 121.9 . .
S4A C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
S4B C29 H29C 63.1 . .
S4A C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
S4A C30 S4B 52.0(3) . .
S4A C30 H30A 109.5 . .
S4B C30 H30A 131.0 . .
S4A C30 H30B 109.5 . .
S4B C30 H30B 57.9 . .
H30A C30 H30B 109.5 . .
S4A C30 H30C 109.5 . .
S4B C30 H30C 119.4 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.978(3) 1_466
Zn1 O1 1.985(3) 1_456
Zn1 O18 1.986(4) .
Zn1 O22 2.049(3) .
Zn2 O17 1.973(4) 1_545
Zn2 O9 1.990(3) .
Zn2 O11 1.999(3) .
Zn2 O10 2.041(3) .
Zn3 O20 2.066(4) .
Zn3 O21 2.085(4) .
Zn3 O16 2.093(4) 2_567
Zn3 O19 2.115(4) .
Zn3 O11 2.144(3) 2_557
Zn3 O1 2.136(3) 1_456
C1 O2 1.234(5) .
C1 O1 1.298(6) .
C1 C2 1.512(6) .
C2 C3 1.521(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N2 1.486(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N3 1.482(6) .
C4 C5 1.490(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.517(7) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O3 1.220(5) .
C6 O4 1.290(6) .
C7 N1 1.473(6) .
C7 C8 1.509(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.515(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O8 1.238(6) .
C9 O9 1.283(7) .
C10 O7 1.225(6) .
C10 N1 1.373(6) .
C10 N2 1.375(6) .
C11 O6 1.196(6) .
C11 N3 1.382(6) .
C11 N1 1.379(6) .
C12 O5 1.195(6) .
C12 N2 1.386(6) .
C12 N3 1.388(6) .
C13 O12 1.225(5) .
C13 O11 1.290(5) .
C13 C14 1.510(7) .
C14 C15 1.493(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N4 1.499(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 O16 1.245(6) .
C16 O17 1.248(6) .
C16 C17 1.533(7) .
C17 C18 1.498(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N5 1.478(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O19 1.243(6) .
C19 O18 1.261(5) .
C19 C20 1.491(7) .
C20 C21 1.501(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N6 1.477(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O15 1.208(6) .
C22 N5 1.378(6) .
C22 N6 1.396(7) .
C23 O14 1.225(6) .
C23 N4 1.357(6) .
C23 N6 1.388(6) .
C24 O13 1.206(6) .
C24 N4 1.377(7) .
C24 N5 1.375(6) .
C25 S2A 1.650(11) .
C25 S2B 1.769(10) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 S2B 1.693(9) .
C26 S2A 1.678(8) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 S1 1.747(5) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 S1 1.766(6) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C31 S3 1.760(6) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 S3 1.736(7) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
O1 Zn1 1.985(3) 1_654
O1 Zn3 2.136(3) 1_654
O4 Zn1 1.978(3) 1_644
O10 H10 0.8200 .
O11 Zn3 2.144(3) 2_557
O16 Zn3 2.093(4) 2_567
O17 Zn2 1.973(4) 1_565
O20 S2B 1.478(5) .
O20 S2A 1.579(6) .
O21 H21 0.8200 .
O22 S1 1.532(4) .
O24 S3 1.516(5) .
S4A C30 1.449(10) .
S4A O23 1.756(6) .
S4A C29 1.781(10) .
S4B O23 1.537(5) .
S4B C30 1.675(8) .
S4B C29 1.723(8) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
