#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:38:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104612.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_7104612
loop_
_publ_author_name
'Burrows, Andrew D'
'Frost, Christopher G'
'Mahon, Mary F'
'Richardson, Christopher'
_publ_section_title
;
 Sulfur-tagged metal-organic frameworks and their post-synthetic
 oxidation.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4218
_journal_page_last               4220
_journal_paper_doi               10.1039/b906170c
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C66 H78 N6 O19 S3 Zn4'
_chemical_formula_weight         1617.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.404(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.0111(9)
_cell_length_b                   22.9843(9)
_cell_length_c                   17.1959(3)
_cell_measurement_reflns_used    8634
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      2.41
_cell_volume                     9823.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97/2 (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  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            83061
_diffrn_reflns_theta_full        26.70
_diffrn_reflns_theta_max         26.70
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         10421
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1628P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2346
_reflns_number_gt                6615
_reflns_number_total             10421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906170c.txt
_cod_data_source_block           Compound-1-bath1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7104612
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.07965(2) 0.0000 0.17837(3) 0.0389(2) Uani 1 2 d S . .
Zn2 Zn 0.142419(19) 0.06731(2) 0.31883(2) 0.0516(2) Uani 1 1 d . . .
Zn3 Zn 0.20952(3) 0.0000 0.19914(4) 0.0696(3) Uani 1 2 d SD . .
S1 S -0.1479(2) 0.2552(3) 0.4852(3) 0.279(2) Uiso 1 1 d . . .
S2 S 0.2443(5) 0.1166(5) 0.8119(7) 0.278(5) Uiso 0.50 1 d P . -1
O1 O 0.14198(14) 0.0000 0.25265(18) 0.0416(8) Uani 1 2 d S . .
O2 O 0.1769(2) 0.0000 1.0870(3) 0.108(2) Uani 1 2 d S . .
O3 O 0.08892(17) 0.0000 1.0686(2) 0.0583(11) Uani 1 2 d S . .
O4 O 0.03299(14) 0.06713(14) 0.1922(2) 0.0673(9) Uani 1 1 d . . .
O5 O 0.07180(17) 0.10570(18) 0.3029(2) 0.0871(12) Uani 1 1 d . . .
O6 O -0.30376(19) 0.3737(2) 0.3134(3) 0.1148(18) Uani 1 1 d . . .
O7 O -0.2813(4) 0.4129(3) 0.2025(3) 0.205(4) Uani 1 1 d . . .
O8 O 0.2512(3) 0.0177(7) 0.3164(5) 0.133(8) Uani 0.50 1 d PD A -1
O9 O 0.2827(4) 0.0000 0.1519(6) 0.251(8) Uani 1 2 d S A .
O10 O 0.14490(16) 0.04899(16) 0.42913(17) 0.0740(10) Uani 1 1 d . . .
N1 N 0.3204(6) 0.0605(8) 0.3940(8) 0.239(10) Uiso 0.50 1 d PD A -1
C1 C 0.0342(2) 0.1013(2) 0.2483(3) 0.0640(12) Uani 1 1 d . . .
C2 C -0.0127(3) 0.1416(3) 0.2501(4) 0.0859(18) Uani 1 1 d . . .
C3 C -0.0537(3) 0.1411(3) 0.1899(4) 0.106(2) Uani 1 1 d . . .
H3 H -0.0526 0.1149 0.1474 0.127 Uiso 1 1 calc R . .
C4 C -0.0968(4) 0.1789(4) 0.1912(5) 0.140(3) Uani 1 1 d . . .
H4 H -0.1238 0.1815 0.1479 0.168 Uiso 1 1 calc R . .
C5 C -0.0995(4) 0.2139(4) 0.2592(5) 0.122(3) Uani 1 1 d . . .
C6 C -0.0616(4) 0.2105(4) 0.3204(5) 0.134(3) Uani 1 1 d . . .
H6 H -0.0646 0.2332 0.3659 0.161 Uiso 1 1 calc R . .
C7 C -0.0174(3) 0.1734(3) 0.3174(5) 0.123(3) Uani 1 1 d . . .
H7 H 0.0091 0.1702 0.3612 0.147 Uiso 1 1 calc R . .
C8 C -0.1462(4) 0.2551(4) 0.2598(6) 0.146(4) Uani 1 1 d . . .
C9 C -0.1561(5) 0.2924(5) 0.1964(6) 0.176(5) Uani 1 1 d . . .
H9 H -0.1341 0.2927 0.1547 0.211 Uiso 1 1 calc R . .
C10 C -0.2016(5) 0.3308(5) 0.1974(5) 0.183(5) Uani 1 1 d . . .
H10 H -0.2112 0.3555 0.1537 0.220 Uiso 1 1 calc R . .
C11 C -0.2309(4) 0.3326(4) 0.2582(5) 0.148(4) Uani 1 1 d . . .
C12 C -0.2226(4) 0.2912(4) 0.3132(5) 0.145(4) Uani 1 1 d . . .
H12 H -0.2467 0.2884 0.3519 0.174 Uiso 1 1 calc R . .
C13 C -0.1813(4) 0.2534(4) 0.3153(6) 0.151(4) Uani 1 1 d . . .
C14 C -0.1729(7) 0.2110(7) 0.3905(10) 0.264(8) Uiso 1 1 d . . .
H14A H -0.1462 0.1805 0.3818 0.317 Uiso 1 1 calc R . .
H14B H -0.2073 0.1915 0.3976 0.317 Uiso 1 1 calc R . .
C15 C -0.1426(7) 0.1969(7) 0.5581(11) 0.277(8) Uiso 1 1 d . . .
H15A H -0.1304 0.2132 0.6098 0.415 Uiso 1 1 calc R . .
H15B H -0.1166 0.1678 0.5443 0.415 Uiso 1 1 calc R . .
H15C H -0.1778 0.1786 0.5593 0.415 Uiso 1 1 calc R . .
C16 C -0.2742(4) 0.3768(4) 0.2592(4) 0.161(5) Uani 1 1 d . . .
C17 C 0.1459(2) 0.0000 0.4624(3) 0.0559(16) Uani 1 2 d S . .
C18 C 0.1467(3) 0.0000 0.5500(3) 0.0571(16) Uani 1 2 d S . .
C19 C 0.1306(4) 0.0497(4) 0.5896(6) 0.055(2) Uiso 0.50 1 d P B 1
H19 H 0.1200 0.0837 0.5603 0.066 Uiso 0.50 1 calc PR B 1
C19A C 0.1618(5) 0.0454(6) 0.5921(7) 0.081(3) Uiso 0.50 1 d P B 2
H19A H 0.1759 0.0779 0.5669 0.097 Uiso 0.50 1 calc PR B 2
C20 C 0.1297(4) 0.0503(4) 0.6669(6) 0.056(2) Uiso 0.50 1 d P B 1
H20 H 0.1187 0.0843 0.6923 0.067 Uiso 0.50 1 calc PR B 1
C20A C 0.1584(6) 0.0487(6) 0.6730(9) 0.092(4) Uiso 0.50 1 d P B 2
H20A H 0.1651 0.0843 0.7004 0.111 Uiso 0.50 1 calc PR B 2
C21 C 0.1453(3) 0.0000 0.7109(4) 0.073(2) Uani 1 2 d S . .
C22 C 0.1435(3) 0.0000 0.7983(4) 0.078(2) Uani 1 2 d S . .
C23 C 0.0946(3) -0.0115(3) 0.8284(4) 0.047(2) Uiso 0.50 1 d P . -1
H23 H 0.0635 -0.0200 0.7932 0.056 Uiso 0.50 1 calc PR . -1
C24 C 0.0907(3) -0.0109(3) 0.9046(4) 0.044(2) Uiso 0.50 1 d P . -1
H24 H 0.0568 -0.0180 0.9230 0.053 Uiso 0.50 1 calc PR . -1
C25 C 0.1359(3) 0.0000 0.9585(3) 0.0641(18) Uani 1 2 d S . .
C26 C 0.1860(3) 0.0158(3) 0.9297(5) 0.053(2) Uiso 0.50 1 d P . -1
H26 H 0.2164 0.0259 0.9653 0.064 Uiso 0.50 1 calc PR . -1
C27 C 0.1895(4) 0.0160(3) 0.8499(5) 0.062(3) Uiso 0.50 1 d P . -1
C28 C 0.2427(7) 0.0314(6) 0.8236(10) 0.130(5) Uiso 0.50 1 d PD . -1
H28A H 0.2469 0.0123 0.7731 0.156 Uiso 0.50 1 calc PR . -1
H28B H 0.2723 0.0184 0.8627 0.156 Uiso 0.50 1 calc PR . -1
C29 C 0.1342(3) 0.0000 1.0450(3) 0.0560(16) Uani 1 2 d S . .
C30 C 0.2637(13) 0.1220(10) 0.7160(15) 0.242(13) Uiso 0.50 1 d PD . -1
H30A H 0.2650 0.1631 0.7010 0.362 Uiso 0.50 1 calc PR . -1
H30B H 0.2376 0.1015 0.6792 0.362 Uiso 0.50 1 calc PR . -1
H30C H 0.2994 0.1046 0.7149 0.362 Uiso 0.50 1 calc PR . -1
C31 C 0.2977(4) 0.0395(8) 0.3196(5) 0.200(10) Uiso 0.50 1 d PD A -1
H31 H 0.3166 0.0418 0.2748 0.240 Uiso 0.50 1 calc PR A -1
C32 C 0.2906(10) 0.0565(13) 0.4635(7) 0.33(2) Uiso 0.50 1 d PD A -1
H32A H 0.3122 0.0738 0.5087 0.494 Uiso 0.50 1 calc PR A -1
H32B H 0.2836 0.0155 0.4745 0.494 Uiso 0.50 1 calc PR A -1
H32C H 0.2564 0.0774 0.4534 0.494 Uiso 0.50 1 calc PR A -1
C33 C 0.3719(10) 0.0872(17) 0.3873(14) 0.39(3) Uiso 0.50 1 d PD A -1
H33A H 0.3864 0.1031 0.4381 0.582 Uiso 0.50 1 calc PR A -1
H33B H 0.3675 0.1186 0.3486 0.582 Uiso 0.50 1 calc PR A -1
H33C H 0.3967 0.0579 0.3705 0.582 Uiso 0.50 1 calc PR A -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'
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
O1 Zn1 O3 118.60(16) . 1_554 ?
O1 Zn1 O4 111.84(12) . 6 ?
O3 Zn1 O4 104.86(13) 1_554 6 ?
O1 Zn1 O4 111.84(12) . . ?
O3 Zn1 O4 104.86(13) 1_554 . ?
O4 Zn1 O4 103.5(2) 6 . ?
O1 Zn1 Zn2 35.00(5) . . ?
O3 Zn1 Zn2 130.50(10) 1_554 . ?
O4 Zn1 Zn2 123.15(10) 6 . ?
O4 Zn1 Zn2 76.85(10) . . ?
O1 Zn1 Zn2 35.00(5) . 6 ?
O3 Zn1 Zn2 130.50(10) 1_554 6 ?
O4 Zn1 Zn2 76.85(10) 6 6 ?
O4 Zn1 Zn2 123.15(10) . 6 ?
Zn2 Zn1 Zn2 59.08(2) . 6 ?
O6 Zn2 O1 119.86(18) 8 . ?
O6 Zn2 O10 104.77(17) 8 . ?
O1 Zn2 O10 113.74(13) . . ?
O6 Zn2 O5 107.5(2) 8 . ?
O1 Zn2 O5 109.48(15) . . ?
O10 Zn2 O5 99.44(17) . . ?
O6 Zn2 Zn2 134.90(18) 8 6 ?
O1 Zn2 Zn2 36.31(8) . 6 ?
O10 Zn2 Zn2 77.44(11) . 6 ?
O5 Zn2 Zn2 116.67(13) . 6 ?
O6 Zn2 Zn1 127.16(13) 8 . ?
O1 Zn2 Zn1 34.62(10) . . ?
O10 Zn2 Zn1 127.24(11) . . ?
O5 Zn2 Zn1 75.50(11) . . ?
Zn2 Zn2 Zn1 60.459(11) 6 . ?
O2 Zn3 O1 99.62(19) 1_554 . ?
O2 Zn3 O7 93.47(19) 1_554 3_545 ?
O1 Zn3 O7 94.9(2) . 3_545 ?
O2 Zn3 O7 93.47(19) 1_554 8 ?
O1 Zn3 O7 94.9(2) . 8 ?
O7 Zn3 O7 166.9(5) 3_545 8 ?
O2 Zn3 O9 84.6(3) 1_554 . ?
O1 Zn3 O9 175.8(3) . . ?
O7 Zn3 O9 84.8(2) 3_545 . ?
O7 Zn3 O9 84.8(2) 8 . ?
O2 Zn3 O8 168.4(4) 1_554 . ?
O1 Zn3 O8 85.2(2) . . ?
O7 Zn3 O8 96.7(5) 3_545 . ?
O7 Zn3 O8 75.5(5) 8 . ?
O9 Zn3 O8 90.6(3) . . ?
O2 Zn3 O8 168.4(4) 1_554 6 ?
O1 Zn3 O8 85.2(2) . 6 ?
O7 Zn3 O8 75.5(5) 3_545 6 ?
O7 Zn3 O8 96.7(5) 8 6 ?
O9 Zn3 O8 90.6(3) . 6 ?
O8 Zn3 O8 21.3(9) . 6 ?
C15 S1 C14 100.4(8) . . ?
C30 S2 C28 100.1(10) . . ?
Zn1 O1 Zn2 110.38(12) . 6 ?
Zn1 O1 Zn2 110.38(12) . . ?
Zn2 O1 Zn2 107.38(15) 6 . ?
Zn1 O1 Zn3 111.10(15) . . ?
Zn2 O1 Zn3 108.75(12) 6 . ?
Zn2 O1 Zn3 108.75(12) . . ?
C29 O2 Zn3 143.4(5) . 1_556 ?
C29 O3 Zn1 122.2(4) . 1_556 ?
C1 O4 Zn1 128.8(3) . . ?
C1 O5 Zn2 130.7(3) . . ?
C16 O6 Zn2 118.1(4) . 8_455 ?
C16 O7 Zn3 132.3(6) . 3_455 ?
C31 O8 Zn3 116.9(5) . . ?
C17 O10 Zn2 129.4(3) . . ?
C31 N1 C33 110.0(5) . . ?
C31 N1 C32 121.2(4) . . ?
C33 N1 C32 128.7(7) . . ?
O4 C1 O5 125.8(4) . . ?
O4 C1 C2 117.1(5) . . ?
O5 C1 C2 117.1(5) . . ?
C3 C2 C7 120.6(6) . . ?
C3 C2 C1 120.0(5) . . ?
C7 C2 C1 118.9(6) . . ?
C2 C3 C4 119.9(7) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.3(8) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 121.2(7) . . ?
C6 C5 C8 120.9(8) . . ?
C4 C5 C8 117.9(8) . . ?
C5 C6 C7 119.9(7) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 119.5(8) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C13 C8 C9 119.6(7) . . ?
C13 C8 C5 123.1(8) . . ?
C9 C8 C5 117.0(8) . . ?
C8 C9 C10 116.2(9) . . ?
C8 C9 H9 121.9 . . ?
C10 C9 H9 121.9 . . ?
C11 C10 C9 121.9(8) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C10 118.2(6) . . ?
C12 C11 C16 122.2(7) . . ?
C10 C11 C16 119.5(7) . . ?
C11 C12 C13 122.3(8) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C8 120.8(8) . . ?
C12 C13 C14 116.2(9) . . ?
C8 C13 C14 122.7(8) . . ?
C13 C14 S1 110.6(10) . . ?
C13 C14 H14A 109.5 . . ?
S1 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 O7 124.1(6) . . ?
O6 C16 C11 117.4(6) . . ?
O7 C16 C11 118.3(7) . . ?
O10 C17 O10 126.3(5) 6 . ?
O10 C17 C18 116.8(3) 6 . ?
O10 C17 C18 116.8(3) . . ?
C19A C18 C19A 106.6(12) 6 . ?
C19A C18 C19 117.5(7) 6 . ?
C19A C18 C19 33.3(6) . . ?
C19A C18 C19 33.3(6) 6 6 ?
C19A C18 C19 117.5(7) . 6 ?
C19 C18 C19 108.0(9) . 6 ?
C19A C18 C17 121.8(6) 6 . ?
C19A C18 C17 121.8(6) . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 C17 120.7(5) 6 . ?
C20 C19 C18 121.8(9) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C18 C19A C20A 123.1(12) . . ?
C18 C19A H19A 118.4 . . ?
C20A C19A H19A 118.4 . . ?
C19 C20 C21 119.4(9) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C21 C20A C19A 118.5(12) . . ?
C21 C20A H20A 120.7 . . ?
C19A C20A H20A 120.7 . . ?
C20A C21 C20A 111.6(14) 6 . ?
C20A C21 C20 29.9(6) 6 6 ?
C20A C21 C20 119.1(8) . 6 ?
C20A C21 C20 119.1(8) 6 . ?
C20A C21 C20 29.9(6) . . ?
C20 C21 C20 109.9(9) 6 . ?
C20A C21 C22 121.0(7) 6 . ?
C20A C21 C22 121.0(7) . . ?
C20 C21 C22 119.7(5) 6 . ?
C20 C21 C22 119.7(5) . . ?
C23 C22 C23 21.8(6) . 6 ?
C23 C22 C27 113.4(6) . 6 ?
C23 C22 C27 119.7(7) 6 6 ?
C23 C22 C27 119.7(7) . . ?
C23 C22 C27 113.4(6) 6 . ?
C27 C22 C27 30.0(7) 6 . ?
C23 C22 C21 119.4(6) . . ?
C23 C22 C21 119.4(6) 6 . ?
C27 C22 C21 120.7(6) 6 . ?
C27 C22 C21 120.7(6) . . ?
C24 C23 C22 121.7(6) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C24 20.6(6) . 6 ?
C24 C25 C26 113.3(5) . 6 ?
C24 C25 C26 119.0(6) 6 6 ?
C24 C25 C26 119.0(6) . . ?
C24 C25 C26 113.3(5) 6 . ?
C26 C25 C26 29.1(6) 6 . ?
C24 C25 C29 123.2(6) . . ?
C24 C25 C29 123.2(6) 6 . ?
C26 C25 C29 117.6(6) 6 . ?
C26 C25 C29 117.6(6) . . ?
C27 C26 C25 119.5(7) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C22 118.9(8) . . ?
C26 C27 C28 117.2(10) . . ?
C22 C27 C28 123.9(10) . . ?
C27 C28 S2 107.1(10) . . ?
C27 C28 H28A 110.3 . . ?
S2 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
S2 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
O2 C29 O3 125.0(5) . . ?
O2 C29 C25 118.0(6) . . ?
O3 C29 C25 117.0(6) . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 N1 116.5(4) . . ?
O8 C31 H31 121.7 . . ?
N1 C31 H31 121.7 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 O1 1.902(3) . ?
Zn1 O3 1.927(4) 1_554 ?
Zn1 O4 1.965(3) 6 ?
Zn1 O4 1.965(3) . ?
Zn1 Zn2 3.1379(7) . ?
Zn1 Zn2 3.1379(7) 6 ?
Zn2 O6 1.919(3) 8 ?
Zn2 O1 1.9200(19) . ?
Zn2 O10 1.937(3) . ?
Zn2 O5 1.966(4) . ?
Zn2 Zn2 3.0943(11) 6 ?
Zn3 O2 2.009(5) 1_554 ?
Zn3 O1 2.012(3) . ?
Zn3 O7 2.016(7) 3_545 ?
Zn3 O7 2.016(7) 8 ?
Zn3 O9 2.085(8) . ?
Zn3 O8 2.202(7) . ?
Zn3 O8 2.202(7) 6 ?
S1 C15 1.829(16) . ?
S1 C14 1.963(16) . ?
S2 C30 1.78(2) . ?
S2 C28 1.969(18) . ?
O1 Zn2 1.9200(19) 6 ?
O2 C29 1.221(8) . ?
O2 Zn3 2.009(5) 1_556 ?
O3 C29 1.245(7) . ?
O3 Zn1 1.927(4) 1_556 ?
O4 C1 1.241(6) . ?
O5 C1 1.256(6) . ?
O6 C16 1.255(8) . ?
O6 Zn2 1.919(3) 8_455 ?
O7 C16 1.276(8) . ?
O7 Zn3 2.016(7) 3_455 ?
O8 C31 1.262(5) . ?
O10 C17 1.262(4) . ?
N1 C31 1.424(4) . ?
N1 C33 1.443(5) . ?
N1 C32 1.480(5) . ?
C1 C2 1.500(7) . ?
C2 C3 1.374(9) . ?
C2 C7 1.386(8) . ?
C3 C4 1.386(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.339(11) . ?
C5 C8 1.505(9) . ?
C6 C7 1.400(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.367(12) . ?
C8 C9 1.388(12) . ?
C9 C10 1.442(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.342(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.342(10) . ?
C11 C16 1.486(8) . ?
C12 C13 1.347(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.615(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 O10 1.262(4) 6 ?
C17 C18 1.505(8) . ?
C18 C19A 1.303(13) 6 ?
C18 C19A 1.303(13) . ?
C18 C19 1.412(10) . ?
C18 C19 1.412(10) 6 ?
C19 C20 1.333(13) . ?
C19 H19 0.9500 . ?
C19A C20A 1.405(18) . ?
C19A H19A 0.9500 . ?
C20 C21 1.412(10) . ?
C20 H20 0.9500 . ?
C20A C21 1.353(15) . ?
C20A H20A 0.9500 . ?
C21 C20A 1.353(15) 6 ?
C21 C20 1.412(10) 6 ?
C21 C22 1.509(9) . ?
C22 C23 1.406(10) . ?
C22 C23 1.406(10) 6 ?
C22 C27 1.421(11) 6 ?
C22 C27 1.421(11) . ?
C23 C24 1.325(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(9) . ?
C24 H24 0.9500 . ?
C25 C24 1.402(9) 6 ?
C25 C26 1.445(10) 6 ?
C25 C26 1.445(10) . ?
C25 C29 1.492(8) . ?
C26 C27 1.385(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.495(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.291 -0.009 0.030 4720 1820 ' '
