#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:38:45 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104614.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_7104614
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            'C60 H64 N4 O23 S3 Zn4'
_chemical_formula_weight         1566.81
_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                 93.561(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.1670(4)
_cell_length_b                   23.2000(3)
_cell_length_c                   17.1020(3)
_cell_measurement_reflns_used    35859
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     9966.1(3)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            88639
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         11661
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0884
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2743
_refine_ls_wR_factor_ref         0.2914
_reflns_number_gt                8102
_reflns_number_total             11661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906170c.txt
_cod_data_source_block           Compound-4-h06adb11
_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.

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               7104614
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 0.08059(3) 0.0000 0.18451(4) 0.0398(2) Uani 1 2 d S . .
Zn2 Zn 0.147448(19) 0.06699(2) 0.31645(3) 0.0440(2) Uani 1 1 d . . .
Zn3 Zn 0.20782(3) 0.0000 0.18385(5) 0.0592(3) Uani 1 2 d S . .
S1 S -0.1507(2) 0.2530(2) 0.4928(3) 0.143(3) Uani 0.565(8) 1 d PD . .
S1A S 0.0450(7) 0.3519(6) 0.3211(11) 0.276(8) Uani 0.435(8) 1 d PD . .
S2 S 0.2623(3) -0.0990(6) 0.8279(5) 0.210(4) Uani 0.50 1 d PD . -1
O1 O 0.14548(14) 0.0000 0.2509(2) 0.0354(8) Uani 1 2 d S . .
O2 O 0.03625(14) 0.06726(16) 0.2048(2) 0.0621(9) Uani 1 1 d . . .
O3 O 0.08427(17) 0.11516(19) 0.2990(3) 0.0836(13) Uani 1 1 d . . .
O4 O -0.2541(3) 0.4328(4) 0.2207(7) 0.210(6) Uani 1 1 d . . .
O5 O -0.29308(18) 0.38118(18) 0.3105(3) 0.0815(12) Uani 1 1 d . . .
O6 O 0.15168(18) 0.0485(2) 0.4280(2) 0.0755(11) Uani 1 1 d . . .
O7 O 0.1744(5) 0.0000 1.0847(5) 0.226(9) Uani 1 2 d S . .
O8 O 0.0840(2) 0.0000 1.0719(3) 0.0697(15) Uani 1 2 d S . .
O9 O 0.1745(5) 0.0849(5) 0.1400(8) 0.131(5) Uani 0.50 1 d PD . .
O10 O 0.2667(5) 0.0000 0.1093(11) 0.234(7) Uiso 1 2 d SD . .
O11 O -0.0931(6) 0.2728(7) 0.4958(10) 0.155(5) Uiso 0.50 1 d PD . .
O11A O 0.0935(11) 0.3156(14) 0.294(2) 0.294(14) Uiso 0.50 1 d PD . .
O12 O -0.1520(7) 0.2052(7) 0.5602(10) 0.167(6) Uiso 0.50 1 d PD . .
O12A O 0.0165(13) 0.3858(14) 0.2497(18) 0.292(14) Uiso 0.50 1 d PD . .
O13 O 0.2695(11) -0.1159(11) 0.9179(11) 0.245(10) Uiso 0.50 1 d PD . -1
O14 O 0.2313(9) -0.1476(10) 0.7812(16) 0.239(10) Uiso 0.50 1 d PD . -1
N1 N 0.1685(12) 0.1766(15) 0.0806(16) 0.241(13) Uiso 0.50 1 d PD . .
C1 C 0.0433(2) 0.1067(3) 0.2556(3) 0.0662(15) Uani 1 1 d . . .
C2 C -0.00047(16) 0.1497(2) 0.2596(3) 0.0796(18) Uani 1 1 d G . .
C3 C -0.04699(17) 0.1441(2) 0.2120(3) 0.095(2) Uani 1 1 d G B .
H3 H -0.0507 0.1132 0.1755 0.114 Uiso 1 1 calc R . .
C4 C -0.08806(16) 0.1836(3) 0.2177(3) 0.106(3) Uani 1 1 d G B .
H4 H -0.1199 0.1798 0.1851 0.127 Uiso 1 1 calc R A 1
C5 C -0.0826(2) 0.2288(3) 0.2710(4) 0.142(4) Uani 1 1 d G B 1
C6 C -0.0361(3) 0.2344(3) 0.3186(4) 0.226(9) Uani 1 1 d G B 1
C7 C 0.0050(2) 0.1949(3) 0.3129(4) 0.197(7) Uani 1 1 d G B 1
H7 H 0.0368 0.1987 0.3454 0.237 Uiso 1 1 calc R B 1
C8 C -0.12906(13) 0.26900(17) 0.27481(17) 0.138(4) Uani 1 1 d G . .
C9 C -0.13176(15) 0.3116(2) 0.2175(2) 0.208(8) Uani 1 1 d G B .
H9 H -0.1049 0.3140 0.1810 0.249 Uiso 1 1 calc R . .
C10 C -0.17376(14) 0.35058(19) 0.2136(2) 0.252(11) Uani 1 1 d G B .
H10 H -0.1756 0.3797 0.1745 0.302 Uiso 1 1 calc R . .
C11 C -0.21305(13) 0.34703(16) 0.2671(2) 0.103(3) Uani 1 1 d G B .
C12 C -0.21035(12) 0.30447(16) 0.3244(2) 0.134(4) Uani 1 1 d G B .
H12 H -0.2372 0.3020 0.3609 0.160 Uiso 1 1 calc R . .
C13 C -0.16835(11) 0.26545(14) 0.3283(2) 0.152(5) Uani 1 1 d G B .
C14 C -0.25483(15) 0.39171(17) 0.2685(2) 0.095(2) Uani 1 1 d G B .
C15 C -0.16828(10) 0.22232(17) 0.4075(2) 0.080(3) Uiso 0.50 1 d PG B .
C15A C -0.00292(12) 0.30423(19) 0.3522(3) 0.217(14) Uiso 0.50 1 d PG B .
C16 C -0.1852(2) 0.3012(3) 0.5128(2) 0.119(6) Uiso 0.50 1 d PGD B .
H16A H -0.1800 0.3096 0.5689 0.178 Uiso 0.50 1 calc PR . .
H16B H -0.2225 0.2909 0.5000 0.178 Uiso 0.50 1 calc PR . .
H16C H -0.1761 0.3354 0.4827 0.178 Uiso 0.50 1 calc PR . .
C16A C 0.06356(19) 0.3958(2) 0.3939(6) 0.212(13) Uiso 0.50 1 d PGD B .
H16D H 0.0728 0.4335 0.3727 0.318 Uiso 0.50 1 calc PR . .
H16E H 0.0946 0.3796 0.4236 0.318 Uiso 0.50 1 calc PR . .
H16F H 0.0343 0.4003 0.4286 0.318 Uiso 0.50 1 calc PR . .
C17 C 0.15205(17) 0.0000(2) 0.46133(19) 0.064(2) Uani 1 2 d SG . .
C18 C 0.15137(14) 0.0000(2) 0.54919(19) 0.069(2) Uani 1 2 d SG . .
C19 C 0.15215(13) 0.0472(2) 0.59070(19) 0.166(6) Uani 1 1 d G . 1
H19 H 0.1553 0.0829 0.5642 0.199 Uiso 1 1 calc R . 1
C20 C 0.14867(17) 0.0482(2) 0.66923(18) 0.164(5) Uani 1 1 d G . 1
H20 H 0.1466 0.0842 0.6952 0.197 Uiso 1 1 calc R . 1
C21 C 0.14806(18) 0.0000(3) 0.71084(19) 0.085(3) Uani 1 2 d SG . .
C22 C 0.14252(17) -0.0028(4) 0.7973(2) 0.087(4) Uani 0.50 1 d PG . -1
C23 C 0.09272(17) 0.0061(4) 0.8260(2) 0.074(3) Uani 0.50 1 d PG . -1
H23 H 0.0622 0.0093 0.7908 0.089 Uiso 0.50 1 calc PR . -1
C24 C 0.08762(18) 0.0102(5) 0.9063(2) 0.052(4) Uani 0.50 1 d PG . -1
H24 H 0.0536 0.0162 0.9260 0.063 Uiso 0.50 1 calc PR . -1
C25 C 0.13234(19) 0.0053(5) 0.9578(2) 0.095(4) Uani 0.50 1 d PG . -1
C26 C 0.18214(18) -0.0036(5) 0.9291(2) 0.159(10) Uani 0.50 1 d PG . -1
H26 H 0.2127 -0.0068 0.9643 0.191 Uiso 0.50 1 calc PR . -1
C27 C 0.18723(17) -0.0077(5) 0.8488(2) 0.147(9) Uani 0.50 1 d PG . -1
C28 C 0.1294(2) 0.0076(5) 1.0443(2) 0.103(6) Uani 0.50 1 d PG . .
C29 C 0.2334(2) -0.0251(5) 0.8142(3) 0.136(7) Uiso 0.50 1 d PG . -1
C31 C 0.1988(5) 0.1206(6) 0.0938(3) 0.222(15) Uiso 0.50 1 d PGD . .
H31 H 0.2315 0.1122 0.0715 0.266 Uiso 0.50 1 calc PR . .
C32 C 0.1999(7) 0.2006(6) 0.0225(4) 0.43(4) Uiso 0.50 1 d PGD . .
H32A H 0.1872 0.2395 0.0093 0.640 Uiso 0.50 1 calc PR . .
H32B H 0.1970 0.1763 -0.0245 0.640 Uiso 0.50 1 calc PR . .
H32C H 0.2372 0.2024 0.0426 0.640 Uiso 0.50 1 calc PR . .
C33 C 0.1254(7) 0.1893(6) 0.1207(4) 0.200(12) Uiso 0.50 1 d PGD . .
H33A H 0.1370 0.2048 0.1722 0.300 Uiso 0.50 1 calc PR . .
H33B H 0.1045 0.1542 0.1273 0.300 Uiso 0.50 1 calc PR . .
H33C H 0.1035 0.2180 0.0916 0.300 Uiso 0.50 1 calc PR . .
C34 C 0.3150(6) 0.0000(8) 0.1076(4) 0.49(4) Uiso 1 2 d SGD . .
C37 C 0.3249(4) -0.1013(9) 0.8023(4) 0.255(17) Uiso 0.50 1 d PGD . .
H37A H 0.3447 -0.1304 0.8340 0.382 Uiso 0.50 1 calc PR . .
H37B H 0.3416 -0.0635 0.8112 0.382 Uiso 0.50 1 calc PR . .
H37C H 0.3255 -0.1115 0.7467 0.382 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'
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'
N N 0.0061 0.0033 '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 O8 119.9(2) . 1_554 ?
O1 Zn1 O2 111.45(13) . 6 ?
O8 Zn1 O2 103.72(15) 1_554 6 ?
O1 Zn1 O2 111.45(13) . . ?
O8 Zn1 O2 103.72(15) 1_554 . ?
O2 Zn1 O2 105.4(2) 6 . ?
O1 Zn1 Zn2 35.08(6) . . ?
O8 Zn1 Zn2 131.37(14) 1_554 . ?
O2 Zn1 Zn2 123.48(11) 6 . ?
O2 Zn1 Zn2 76.37(11) . . ?
O1 Zn1 Zn2 35.08(6) . 6 ?
O8 Zn1 Zn2 131.37(14) 1_554 6 ?
O2 Zn1 Zn2 76.37(11) 6 6 ?
O2 Zn1 Zn2 123.48(11) . 6 ?
Zn2 Zn1 Zn2 59.31(2) . 6 ?
O1 Zn2 O5 117.84(18) . 8 ?
O1 Zn2 O6 113.09(16) . . ?
O5 Zn2 O6 101.14(19) 8 . ?
O1 Zn2 O3 112.59(17) . . ?
O5 Zn2 O3 105.2(2) 8 . ?
O6 Zn2 O3 105.6(2) . . ?
O1 Zn2 Zn2 35.76(9) . 6 ?
O5 Zn2 Zn2 128.59(15) 8 6 ?
O6 Zn2 Zn2 77.33(13) . 6 ?
O3 Zn2 Zn2 124.94(14) . 6 ?
O1 Zn2 Zn1 35.38(11) . . ?
O5 Zn2 Zn1 130.82(14) 8 . ?
O6 Zn2 Zn1 126.01(13) . . ?
O3 Zn2 Zn1 77.20(13) . . ?
Zn2 Zn2 Zn1 60.343(11) 6 . ?
O7 Zn3 O4 119.5(4) 1_554 8 ?
O7 Zn3 O4 119.5(4) 1_554 3_545 ?
O4 Zn3 O4 108.9(8) 8 3_545 ?
O7 Zn3 O1 101.4(4) 1_554 . ?
O4 Zn3 O1 101.8(2) 8 . ?
O4 Zn3 O1 101.8(2) 3_545 . ?
O7 Zn3 O10 74.3(6) 1_554 . ?
O4 Zn3 O10 80.6(3) 8 . ?
O4 Zn3 O10 80.6(3) 3_545 . ?
O1 Zn3 O10 175.7(5) . . ?
O7 Zn3 O9 63.6(4) 1_554 6 ?
O4 Zn3 O9 171.9(5) 8 6 ?
O4 Zn3 O9 64.3(5) 3_545 6 ?
O1 Zn3 O9 84.3(3) . 6 ?
O10 Zn3 O9 93.6(4) . 6 ?
O7 Zn3 O9 63.6(4) 1_554 . ?
O4 Zn3 O9 64.3(5) 8 . ?
O4 Zn3 O9 171.9(5) 3_545 . ?
O1 Zn3 O9 84.3(3) . . ?
O10 Zn3 O9 93.6(4) . . ?
O9 Zn3 O9 122.1(8) 6 . ?
C16 S1 O11 109.8(9) . . ?
C16 S1 O12 108.8(7) . . ?
O11 S1 O12 104.3(9) . . ?
C16 S1 C15 113.8(4) . . ?
O11 S1 C15 111.1(7) . . ?
O12 S1 C15 108.6(8) . . ?
O11A S1A O12A 111(2) . . ?
O11A S1A C16A 111.4(16) . . ?
O12A S1A C16A 111.6(16) . . ?
O11A S1A C15A 108.3(15) . . ?
O12A S1A C15A 105.2(17) . . ?
C16A S1A C15A 109.2(9) . . ?
O14 S2 O13 109.9(17) . . ?
O14 S2 C37 107.0(13) . . ?
O13 S2 C37 101.2(11) . . ?
O14 S2 C29 114.8(11) . . ?
O13 S2 C29 111.6(12) . . ?
C37 S2 C29 111.4(10) . . ?
Zn2 O1 Zn2 108.48(18) . 6 ?
Zn2 O1 Zn1 109.54(13) . . ?
Zn2 O1 Zn1 109.54(13) 6 . ?
Zn2 O1 Zn3 110.06(13) . . ?
Zn2 O1 Zn3 110.06(13) 6 . ?
Zn1 O1 Zn3 109.16(17) . . ?
C1 O2 Zn1 129.7(3) . . ?
C1 O3 Zn2 129.5(4) . . ?
C14 O4 Zn3 143.6(5) . 3_455 ?
C14 O5 Zn2 122.2(3) . 8_455 ?
C17 O6 Zn2 129.5(3) . . ?
C28 O7 C28 15.6(11) . 6 ?
C28 O7 Zn3 145.0(7) . 1_556 ?
C28 O7 Zn3 145.0(7) 6 1_556 ?
C28 O8 C28 15.9(11) . 6 ?
C28 O8 Zn1 117.7(4) . 1_556 ?
C28 O8 Zn1 117.7(4) 6 1_556 ?
C31 O9 Zn3 124.8(6) . . ?
C34 O10 Zn3 142.2(14) . . ?
C33 N1 C32 140(3) . . ?
C33 N1 C31 121(3) . . ?
C32 N1 C31 98(2) . . ?
O3 C1 O2 126.7(5) . . ?
O3 C1 C2 117.0(5) . . ?
O2 C1 C2 116.2(5) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.6(4) . . ?
C7 C2 C1 119.4(4) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 123.1(4) . . ?
C4 C5 C8 116.8(4) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C15A 126.6(3) . . ?
C7 C6 C15A 105.7(3) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C5 114.5(4) . . ?
C13 C8 C5 125.5(4) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C14 119.4 . . ?
C10 C11 C14 120.3 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 C15 112.8 . . ?
C8 C13 C15 126.8 . . ?
O4 C14 O5 124.0(4) . . ?
O4 C14 C11 118.9(3) . . ?
O5 C14 C11 116.3(2) . . ?
S1 C15 C13 116.1(2) . . ?
S1A C15A C6 138.5(6) . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S1A C16A H16D 109.5 . . ?
S1A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
S1A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O6 C17 O6 126.3(4) . 6 ?
O6 C17 C18 116.8(3) . . ?
O6 C17 C18 116.8(3) 6 . ?
C19 C18 C19 114.2(2) 6 . ?
C19 C18 C17 122.9(2) 6 . ?
C19 C18 C17 122.9 . . ?
C18 C19 C20 123.7 . . ?
C18 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C21 C20 C19 121.6 . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C20 114.9(3) 6 . ?
C20 C21 C22 119.9(6) 6 . ?
C20 C21 C22 125.0(4) . . ?
C20 C21 C22 125.0(7) 6 6 ?
C20 C21 C22 119.9(5) . 6 ?
C22 C21 C22 5.1(7) . 6 ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 119.0(2) . . ?
C27 C22 C21 120.6(2) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 C28 117.3 . . ?
C24 C25 C28 122.7 . . ?
C26 C25 C28 114.5(2) . 6 ?
C24 C25 C28 123.2 . 6 ?
C28 C25 C28 13.5(9) . 6 ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 C29 124.7 . . ?
C22 C27 C29 114.6 . . ?
C28 C28 O8 82.0(6) 6 . ?
C28 C28 O7 82.2(6) 6 . ?
O8 C28 O7 123.7(6) . . ?
C28 C28 C25 88.0 6 . ?
O8 C28 C25 117.7(3) . . ?
O7 C28 C25 115.3(4) . . ?
C28 C28 C25 78.5(8) 6 6 ?
O8 C28 C25 115.6(5) . 6 ?
O7 C28 C25 113.4(5) . 6 ?
C25 C28 C25 9.4(8) . 6 ?
C27 C29 S2 122.7(4) . . ?
O9 C31 N1 112.3(14) . . ?
O9 C31 H31 123.8 . . ?
N1 C31 H31 123.8 . . ?
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 . . ?
S2 C37 H37A 109.5 . . ?
S2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
S2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 1.930(4) . ?
Zn1 O8 1.933(5) 1_554 ?
Zn1 O2 1.962(3) 6 ?
Zn1 O2 1.962(3) . ?
Zn1 Zn2 3.1411(7) . ?
Zn1 Zn2 3.1411(7) 6 ?
Zn2 O1 1.915(2) . ?
Zn2 O5 1.928(4) 8 ?
Zn2 O6 1.951(4) . ?
Zn2 O3 1.951(4) . ?
Zn2 Zn2 3.1085(10) 6 ?
Zn3 O7 1.846(9) 1_554 ?
Zn3 O4 1.915(5) 8 ?
Zn3 O4 1.915(5) 3_545 ?
Zn3 O1 2.000(4) . ?
Zn3 O10 2.013(16) . ?
Zn3 O9 2.252(10) 6 ?
Zn3 O9 2.252(10) . ?
S1 C16 1.468(5) . ?
S1 O11 1.520(13) . ?
S1 O12 1.602(14) . ?
S1 C15 1.660(8) . ?
S1A O11A 1.579(18) . ?
S1A O12A 1.586(17) . ?
S1A C16A 1.654(14) . ?
S1A C15A 1.744(15) . ?
S2 O14 1.561(16) . ?
S2 O13 1.588(17) . ?
S2 C37 1.663(11) . ?
S2 C29 1.872(16) . ?
O1 Zn2 1.915(2) 6 ?
O2 C1 1.267(7) . ?
O3 C1 1.248(7) . ?
O4 C14 1.256(7) . ?
O4 Zn3 1.915(5) 3_455 ?
O5 C14 1.260(6) . ?
O5 Zn2 1.928(4) 8_455 ?
O6 C17 1.262(7) . ?
O7 C28 1.302(13) . ?
O7 C28 1.302(12) 6 ?
O7 Zn3 1.846(9) 1_556 ?
O8 C28 1.276(8) . ?
O8 C28 1.276(8) 6 ?
O8 Zn1 1.933(5) 1_556 ?
O9 C31 1.320(14) . ?
O10 C34 1.218(3) . ?
N1 C33 1.35(3) . ?
N1 C32 1.42(3) . ?
N1 C31 1.52(4) . ?
C1 C2 1.491(6) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 C8 1.500(4) . ?
C6 C7 1.3900 . ?
C6 C15A 1.895(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 C14 1.4776 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C15 1.6845 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 O6 1.263(7) 6 ?
C17 C18 1.5037 . ?
C18 C19 1.305(8) 6 ?
C18 C19 1.3048 . ?
C19 C20 1.3513 . ?
C19 H19 0.9500 . ?
C20 C21 1.3253 . ?
C20 H20 0.9500 . ?
C21 C20 1.325(9) 6 ?
C21 C22 1.495(5) . ?
C21 C22 1.495(5) 6 ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 C28 1.4854 . ?
C25 C28 1.515(5) 6 ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C29 1.3953 . ?
C28 C28 0.35(2) 6 ?
C28 C25 1.515(4) 6 ?
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 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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 0.500 0.000 0.003 1427 170 ' '
2 0.000 0.500 -0.008 1427 170 ' '
3 0.691 0.238 0.289 12 2 ' '
4 0.191 0.262 0.289 12 2 ' '
5 0.191 0.738 0.289 12 2 ' '
6 0.691 0.762 0.289 12 2 ' '
7 1.000 0.000 0.500 249 39 ' '
8 0.500 0.500 0.500 249 39 ' '
9 0.309 0.238 0.711 12 2 ' '
10 0.809 0.262 0.711 12 2 ' '
11 0.809 0.738 0.711 12 2 ' '
12 0.309 0.762 0.711 12 2 ' '
