#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180155 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105116.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_7105116
loop_
_publ_author_name
'Lin, Mei-Jin'
'Jouaiti, Abdelaziz'
'Pocic, David'
'Kyritsakas, Nathalie'
'Planeix, Jean-Marc'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: tubular crystals with controllable channel size
 and orientation.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              112
_journal_page_last               114
_journal_paper_doi               10.1039/b915665h
_journal_volume                  46
_journal_year                    2009
_chemical_formula_moiety         'C64 H64 F12 N8 O8 S12 Si2 Zn2'
_chemical_formula_sum            'C64 H64 F12 N8 O8 S12 Si2 Zn2'
_chemical_formula_weight         1872.87
_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           SHELXL-97
_cell_angle_alpha                99.985(2)
_cell_angle_beta                 94.883(2)
_cell_angle_gamma                106.023(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1804(4)
_cell_length_b                   15.8350(5)
_cell_length_c                   28.8368(8)
_cell_measurement_temperature    173(2)
_cell_volume                     5640.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1518
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            63726
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.9374
_exptl_absorpt_correction_T_min  0.9049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         2.260
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         25498
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0703P)²+0.3124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                12679
_reflns_number_total             25498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915665h.txt
_cod_data_source_block           e1290
_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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105116
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 1.5000 1.0000 0.5000 0.01876(19) Uani 1 2 d S . .
Zn2 Zn 1.26089(5) 0.75115(4) 0.24632(2) 0.02037(14) Uani 1 1 d . . .
Zn3 Zn 1.0000 0.5000 0.0000 0.01966(19) Uani 1 2 d S . .
Si1 Si 1.36722(12) 0.89096(11) 0.37084(5) 0.0227(3) Uani 1 1 d . . .
F1 F 1.4195(2) 0.9451(2) 0.42856(10) 0.0277(7) Uani 1 1 d . . .
F2 F 1.3164(2) 0.8360(2) 0.31339(9) 0.0272(7) Uani 1 1 d . . .
F3 F 1.2991(3) 0.9642(3) 0.36544(12) 0.0468(10) Uani 1 1 d . . .
F4 F 1.4702(3) 0.9564(2) 0.35145(11) 0.0359(8) Uani 1 1 d . . .
F5 F 1.2647(3) 0.8248(2) 0.39003(11) 0.0420(9) Uani 1 1 d . . .
F6 F 1.4339(3) 0.8168(2) 0.37424(10) 0.0315(8) Uani 1 1 d . . .
Si2 Si 1.14979(11) 0.60377(10) 0.12358(5) 0.0194(3) Uani 1 1 d . . .
F7 F 1.2039(2) 0.6603(2) 0.18074(9) 0.0234(7) Uani 1 1 d . . .
F8 F 1.0928(2) 0.5483(2) 0.06691(9) 0.0266(7) Uani 1 1 d . . .
F9 F 1.0655(2) 0.6627(2) 0.12406(11) 0.0311(7) Uani 1 1 d . . .
F10 F 1.2382(3) 0.6791(2) 0.10262(10) 0.0345(8) Uani 1 1 d . . .
F11 F 1.0627(3) 0.5268(2) 0.14560(10) 0.0331(8) Uani 1 1 d . . .
F12 F 1.2323(3) 0.5411(2) 0.12455(12) 0.0396(9) Uani 1 1 d . . .
N1 N 1.3495(3) 1.0004(3) 0.52375(14) 0.0221(10) Uani 1 1 d . . .
C1 C 1.3443(4) 1.0603(4) 0.5616(2) 0.0347(15) Uani 1 1 d . . .
H1 H 1.4072 1.1061 0.5769 0.042 Uiso 1 1 calc R . .
C2 C 1.2497(5) 1.0564(5) 0.5788(2) 0.050(2) Uani 1 1 d . . .
H2 H 1.2485 1.0979 0.6067 0.060 Uiso 1 1 calc R . .
C3 C 1.1572(5) 0.9939(4) 0.5565(2) 0.0366(15) Uani 1 1 d . . .
C4 C 1.1624(4) 0.9350(4) 0.5170(2) 0.0343(14) Uani 1 1 d . . .
H4 H 1.0990 0.8923 0.4999 0.041 Uiso 1 1 calc R . .
C5 C 1.2599(5) 0.9371(4) 0.5018(2) 0.0330(14) Uani 1 1 d . . .
H5 H 1.2632 0.8932 0.4754 0.040 Uiso 1 1 calc R . .
C6 C 1.0531(6) 0.9960(5) 0.5754(3) 0.055(2) Uani 1 1 d . . .
O1 O 1.0538(4) 1.0538(4) 0.6080(3) 0.106(3) Uani 1 1 d . . .
S1 S 0.94165(14) 0.91199(14) 0.54751(7) 0.0542(5) Uani 1 1 d . . .
C7 C 0.8480(5) 0.9391(4) 0.5848(3) 0.0413(16) Uani 1 1 d . . .
H7A H 0.8657 0.9293 0.6171 0.050 Uiso 1 1 calc R . .
H7B H 0.8520 1.0032 0.5874 0.050 Uiso 1 1 calc R . .
C8 C 0.7348(5) 0.8797(4) 0.5633(2) 0.0404(15) Uani 1 1 d . . .
H8A H 0.7139 0.8981 0.5337 0.049 Uiso 1 1 calc R . .
H8B H 0.6852 0.8912 0.5859 0.049 Uiso 1 1 calc R . .
S2 S 0.7186(2) 0.76581(15) 0.55039(8) 0.0683(4) Uani 1 1 d . . .
C9 C 0.7533(7) 0.7407(6) 0.6011(3) 0.0683(4) Uani 1 1 d . . .
H9A H 0.7711 0.6835 0.5934 0.082 Uiso 1 1 calc R . .
H9B H 0.8203 0.7874 0.6164 0.082 Uiso 1 1 calc R . .
C10 C 0.6765(7) 0.7305(6) 0.6394(3) 0.0683(4) Uani 1 1 d . . .
H10A H 0.6044 0.6949 0.6230 0.082 Uiso 1 1 calc R . .
H10B H 0.6726 0.7910 0.6534 0.082 Uiso 1 1 calc R . .
S3 S 0.7091(2) 0.67828(15) 0.68829(8) 0.0683(4) Uani 1 1 d . . .
C11 C 0.6749(6) 0.5689(5) 0.6551(3) 0.056(2) Uani 1 1 d . . .
O2 O 0.6372(5) 0.5465(4) 0.61297(19) 0.0672(17) Uani 1 1 d . . .
C12 C 0.7000(5) 0.4991(4) 0.68139(19) 0.0326(14) Uani 1 1 d . . .
C13 C 0.7195(5) 0.4255(4) 0.65509(19) 0.0383(15) Uani 1 1 d . . .
H13 H 0.7220 0.4200 0.6219 0.046 Uiso 1 1 calc R . .
C14 C 0.7350(5) 0.3608(4) 0.67781(19) 0.0304(13) Uani 1 1 d . . .
H14 H 0.7489 0.3102 0.6596 0.036 Uiso 1 1 calc R . .
N2 N 0.7318(4) 0.3640(3) 0.72390(15) 0.0252(10) Uani 1 1 d . . .
C15 C 0.7130(5) 0.4380(4) 0.7499(2) 0.0351(14) Uani 1 1 d . . .
H15 H 0.7104 0.4414 0.7830 0.042 Uiso 1 1 calc R . .
C16 C 0.6981(6) 0.5067(4) 0.7304(2) 0.0428(17) Uani 1 1 d . . .
H16 H 0.6868 0.5578 0.7493 0.051 Uiso 1 1 calc R . .
N3 N 1.0982(3) 0.7315(3) 0.26083(15) 0.0226(10) Uani 1 1 d . . .
C17 C 1.0720(5) 0.7942(4) 0.29174(19) 0.0318(13) Uani 1 1 d . . .
H17 H 1.1256 0.8475 0.3077 0.038 Uiso 1 1 calc R . .
C18 C 0.9671(5) 0.7812(4) 0.3002(2) 0.0335(14) Uani 1 1 d . . .
H18 H 0.9486 0.8253 0.3218 0.040 Uiso 1 1 calc R . .
C19 C 0.8890(5) 0.7021(4) 0.2765(2) 0.0323(14) Uani 1 1 d . . .
C20 C 0.9191(5) 0.6393(4) 0.2452(2) 0.0346(14) Uani 1 1 d . . .
H20 H 0.8679 0.5853 0.2284 0.041 Uiso 1 1 calc R . .
C21 C 1.0248(5) 0.6571(4) 0.2391(2) 0.0328(14) Uani 1 1 d . . .
H21 H 1.0457 0.6135 0.2183 0.039 Uiso 1 1 calc R . .
C22 C 0.7746(5) 0.6802(5) 0.2837(2) 0.0454(17) Uani 1 1 d . . .
O3 O 0.7058(4) 0.6125(4) 0.2620(2) 0.0700(17) Uani 1 1 d . . .
S4 S 0.74336(16) 0.75425(15) 0.32800(8) 0.0666(6) Uani 1 1 d . . .
C23 C 0.6012(6) 0.6959(6) 0.3283(3) 0.069(3) Uani 1 1 d . . .
H23A H 0.5640 0.7403 0.3397 0.083 Uiso 1 1 calc R . .
H23B H 0.5674 0.6645 0.2956 0.083 Uiso 1 1 calc R . .
C24 C 0.5908(6) 0.6283(6) 0.3606(3) 0.064(2) Uani 1 1 d . . .
H24A H 0.6394 0.5915 0.3535 0.077 Uiso 1 1 calc R . .
H24B H 0.5168 0.5878 0.3552 0.077 Uiso 1 1 calc R . .
S5 S 0.6255(2) 0.69069(15) 0.42353(9) 0.0705(7) Uani 1 1 d . . .
C25 C 0.6086(7) 0.5971(6) 0.4543(3) 0.070(3) Uani 1 1 d . . .
H25A H 0.5853 0.6136 0.4855 0.084 Uiso 1 1 calc R . .
H25B H 0.5522 0.5442 0.4353 0.084 Uiso 1 1 calc R . .
C26 C 0.7117(6) 0.5726(5) 0.4619(3) 0.067(2) Uani 1 1 d . . .
H26A H 0.7689 0.6258 0.4800 0.080 Uiso 1 1 calc R . .
H26B H 0.7337 0.5537 0.4308 0.080 Uiso 1 1 calc R . .
S6 S 0.69402(19) 0.48333(14) 0.49395(8) 0.0630(6) Uani 1 1 d . . .
C27 C 0.6265(5) 0.3924(4) 0.4484(2) 0.0393(15) Uani 1 1 d . . .
O4 O 0.6053(5) 0.4012(3) 0.40748(17) 0.0626(15) Uani 1 1 d . . .
C28 C 0.5968(5) 0.3028(4) 0.4623(2) 0.0305(13) Uani 1 1 d . . .
C29 C 0.5690(5) 0.2249(4) 0.42669(19) 0.0340(14) Uani 1 1 d . . .
H29 H 0.5701 0.2283 0.3942 0.041 Uiso 1 1 calc R . .
C30 C 0.5404(5) 0.1441(4) 0.43993(19) 0.0310(13) Uani 1 1 d . . .
H30 H 0.5230 0.0914 0.4157 0.037 Uiso 1 1 calc R . .
N4 N 0.5351(4) 0.1341(3) 0.48444(15) 0.0256(10) Uani 1 1 d . . .
C31 C 0.5606(5) 0.2081(4) 0.5189(2) 0.0300(13) Uani 1 1 d . . .
H31 H 0.5583 0.2019 0.5510 0.036 Uiso 1 1 calc R . .
C32 C 0.5901(5) 0.2930(4) 0.5089(2) 0.0310(13) Uani 1 1 d . . .
H32 H 0.6058 0.3444 0.5339 0.037 Uiso 1 1 calc R . .
N5 N 1.0230(4) 0.6340(3) -0.01495(16) 0.0262(10) Uani 1 1 d . . .
C33 C 1.0960(5) 0.7050(4) 0.0128(2) 0.0326(14) Uani 1 1 d . . .
H33 H 1.1374 0.6955 0.0390 0.039 Uiso 1 1 calc R . .
C34 C 1.1143(5) 0.7926(4) 0.0051(2) 0.0361(15) Uani 1 1 d . . .
H34 H 1.1669 0.8413 0.0256 0.043 Uiso 1 1 calc R . .
C35 C 1.0552(5) 0.8070(4) -0.0326(2) 0.0384(15) Uani 1 1 d . . .
C36 C 0.9817(5) 0.7345(4) -0.0613(2) 0.0392(15) Uani 1 1 d . . .
H36 H 0.9393 0.7420 -0.0877 0.047 Uiso 1 1 calc R . .
C37 C 0.9697(5) 0.6505(4) -0.0517(2) 0.0342(14) Uani 1 1 d . . .
H37 H 0.9197 0.6008 -0.0728 0.041 Uiso 1 1 calc R . .
C38 C 1.0703(6) 0.9026(4) -0.0380(2) 0.0424(17) Uani 1 1 d . . .
O5 O 1.1171(5) 0.9649(3) -0.00631(17) 0.0651(16) Uani 1 1 d . . .
S7 S 1.0185(2) 0.91363(14) -0.09531(7) 0.0645(6) Uani 1 1 d . . .
C39 C 1.0430(7) 1.0382(5) -0.0809(3) 0.070(3) Uani 1 1 d . . .
H39A H 0.9967 1.0543 -0.1046 0.084 Uiso 1 1 calc R . .
H39B H 1.0212 1.0546 -0.0494 0.084 Uiso 1 1 calc R . .
C40 C 1.1494(6) 1.0899(5) -0.0801(3) 0.060(2) Uani 1 1 d . . .
H40A H 1.1667 1.0835 -0.1131 0.072 Uiso 1 1 calc R . .
H40B H 1.1974 1.0659 -0.0615 0.072 Uiso 1 1 calc R . .
S8 S 1.17452(17) 1.20589(13) -0.05537(7) 0.0566(5) Uani 1 1 d . . .
C41 C 1.0879(5) 1.2393(4) -0.0966(2) 0.0341(14) Uani 1 1 d . . .
H41A H 1.0133 1.2064 -0.0945 0.041 Uiso 1 1 calc R . .
H41B H 1.0968 1.3040 -0.0852 0.041 Uiso 1 1 calc R . .
C42 C 1.1017(5) 1.2260(5) -0.1465(2) 0.0360(14) Uani 1 1 d . . .
H42A H 1.0534 1.2520 -0.1636 0.043 Uiso 1 1 calc R . .
H42B H 1.0803 1.1607 -0.1601 0.043 Uiso 1 1 calc R . .
S9 S 1.23673(14) 1.27580(13) -0.15684(8) 0.0541(5) Uani 1 1 d . . .
C43 C 1.2602(5) 1.1863(5) -0.1932(3) 0.055(2) Uani 1 1 d . . .
O6 O 1.1951(5) 1.1196(5) -0.2095(3) 0.140(4) Uani 1 1 d . . .
C44 C 1.3740(5) 1.2065(4) -0.2055(2) 0.0335(14) Uani 1 1 d . . .
C45 C 1.3916(5) 1.1521(5) -0.2452(2) 0.0476(18) Uani 1 1 d . . .
H45 H 1.3346 1.1046 -0.2640 0.057 Uiso 1 1 calc R . .
C46 C 1.4955(5) 1.1688(5) -0.2569(2) 0.0459(18) Uani 1 1 d . . .
H46 H 1.5083 1.1353 -0.2853 0.055 Uiso 1 1 calc R . .
N6 N 1.5764(4) 1.2314(3) -0.22853(15) 0.0242(10) Uani 1 1 d . . .
C47 C 1.5605(4) 1.2787(4) -0.18912(19) 0.0283(13) Uani 1 1 d . . .
H47 H 1.6199 1.3209 -0.1687 0.034 Uiso 1 1 calc R . .
C48 C 1.4583(4) 1.2685(4) -0.1764(2) 0.0359(15) Uani 1 1 d . . .
H48 H 1.4480 1.3040 -0.1481 0.043 Uiso 1 1 calc R . .
N7 N 0.8567(4) 0.5026(3) 0.02905(15) 0.0278(11) Uani 1 1 d . . .
C49 C 0.7736(5) 0.5172(4) 0.00485(19) 0.0342(14) Uani 1 1 d . . .
H49 H 0.7788 0.5255 -0.0268 0.041 Uiso 1 1 calc R . .
C50 C 0.6837(5) 0.5209(4) 0.0227(2) 0.0361(15) Uani 1 1 d . . .
H50 H 0.6267 0.5304 0.0039 0.043 Uiso 1 1 calc R . .
C51 C 0.6754(4) 0.5106(4) 0.06964(18) 0.0260(12) Uani 1 1 d . . .
C52 C 0.7618(4) 0.4972(4) 0.09523(19) 0.0292(13) Uani 1 1 d . . .
H52 H 0.7595 0.4895 0.1271 0.035 Uiso 1 1 calc R . .
C53 C 0.8514(4) 0.4950(4) 0.07354(17) 0.0248(12) Uani 1 1 d . . .
H53 H 0.9111 0.4878 0.0915 0.030 Uiso 1 1 calc R . .
C54 C 0.5740(4) 0.5141(4) 0.0898(2) 0.0340(14) Uani 1 1 d . . .
O7 O 0.5126(3) 0.5460(3) 0.07157(16) 0.0434(12) Uani 1 1 d . . .
S10 S 0.55860(13) 0.46661(13) 0.14061(6) 0.0426(4) Uani 1 1 d . . .
C55 C 0.4288(5) 0.4763(5) 0.1509(2) 0.0419(16) Uani 1 1 d . . .
H55A H 0.4311 0.5007 0.1851 0.050 Uiso 1 1 calc R . .
H55B H 0.4117 0.5197 0.1329 0.050 Uiso 1 1 calc R . .
C56 C 0.3426(6) 0.3896(5) 0.1367(3) 0.0509(19) Uani 1 1 d . . .
H56A H 0.2752 0.3986 0.1461 0.061 Uiso 1 1 calc R . .
H56B H 0.3605 0.3456 0.1540 0.061 Uiso 1 1 calc R . .
S11 S 0.32241(19) 0.34368(14) 0.07303(7) 0.0620(6) Uani 1 1 d . . .
C57 C 0.2797(8) 0.2239(6) 0.0738(3) 0.0772(12) Uani 1 1 d . B .
H57A H 0.2356 0.2164 0.0997 0.093 Uiso 1 1 calc R . .
H57B H 0.2318 0.1932 0.0437 0.093 Uiso 1 1 calc R . .
C58 C 0.3493(8) 0.1790(4) 0.0789(3) 0.0772(12) Uani 1 1 d D . .
H58A H 0.4063 0.2103 0.1059 0.093 Uiso 1 1 calc R A 1
H58B H 0.3815 0.1674 0.0495 0.093 Uiso 1 1 calc R A 1
S12 S 0.2604(9) 0.0751(5) 0.0907(2) 0.0772(12) Uani 0.309(6) 1 d PD B 1
S13 S 0.3281(5) 0.0729(2) 0.09111(11) 0.0772(12) Uani 0.691(6) 1 d PD B 2
C59 C 0.3029(7) 0.0945(5) 0.15089(19) 0.060(2) Uani 1 1 d D . .
O8 O 0.3174(6) 0.1694(3) 0.17487(19) 0.086(2) Uani 1 1 d . B .
C60 C 0.2867(5) 0.0149(4) 0.1736(2) 0.0355(14) Uani 1 1 d . B .
C61 C 0.2348(6) -0.0681(4) 0.1496(2) 0.0461(18) Uani 1 1 d . . .
H61 H 0.2068 -0.0784 0.1170 0.055 Uiso 1 1 calc R B .
C62 C 0.2218(6) -0.1400(5) 0.1732(2) 0.051(2) Uani 1 1 d . B .
H62 H 0.1819 -0.1985 0.1563 0.062 Uiso 1 1 calc R . .
N8 N 0.2626(3) -0.1300(3) 0.21773(15) 0.0256(10) Uani 1 1 d . . .
C63 C 0.3110(7) -0.0467(5) 0.2409(2) 0.053(2) Uani 1 1 d . B .
H63 H 0.3403 -0.0382 0.2732 0.064 Uiso 1 1 calc R . .
C64 C 0.3215(7) 0.0260(5) 0.2222(3) 0.067(3) Uani 1 1 d . . .
H64 H 0.3519 0.0844 0.2415 0.081 Uiso 1 1 calc R B .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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'
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
F1 Zn1 F1 179.999(1) 2_876 . ?
F1 Zn1 N1 90.43(13) 2_876 . ?
F1 Zn1 N1 89.57(14) . . ?
F1 Zn1 N1 89.58(14) 2_876 2_876 ?
F1 Zn1 N1 90.42(13) . 2_876 ?
N1 Zn1 N1 179.994(1) . 2_876 ?
F1 Zn1 N4 89.38(14) 2_876 2_766 ?
F1 Zn1 N4 90.62(14) . 2_766 ?
N1 Zn1 N4 85.03(16) . 2_766 ?
N1 Zn1 N4 94.97(16) 2_876 2_766 ?
F1 Zn1 N4 90.62(14) 2_876 1_665 ?
F1 Zn1 N4 89.38(14) . 1_665 ?
N1 Zn1 N4 94.97(16) . 1_665 ?
N1 Zn1 N4 85.03(16) 2_876 1_665 ?
N4 Zn1 N4 180.0(2) 2_766 1_665 ?
F2 Zn2 F7 177.05(12) . . ?
F2 Zn2 N3 89.82(14) . . ?
F7 Zn2 N3 89.56(14) . . ?
F2 Zn2 N2 90.57(15) . 2_766 ?
F7 Zn2 N2 86.55(14) . 2_766 ?
N3 Zn2 N2 90.24(16) . 2_766 ?
F2 Zn2 N8 87.85(15) . 1_665 ?
F7 Zn2 N8 95.05(14) . 1_665 ?
N3 Zn2 N8 92.37(16) . 1_665 ?
N2 Zn2 N8 176.94(17) 2_766 1_665 ?
F2 Zn2 N6 92.45(15) . 2_875 ?
F7 Zn2 N6 88.19(14) . 2_875 ?
N3 Zn2 N6 177.67(17) . 2_875 ?
N2 Zn2 N6 90.24(16) 2_766 2_875 ?
N8 Zn2 N6 87.22(16) 1_665 2_875 ?
F8 Zn3 F8 179.999(1) . 2_765 ?
F8 Zn3 N7 92.31(14) . . ?
F8 Zn3 N7 87.69(14) 2_765 . ?
F8 Zn3 N7 87.70(14) . 2_765 ?
F8 Zn3 N7 92.30(14) 2_765 2_765 ?
N7 Zn3 N7 180.0 . 2_765 ?
F8 Zn3 N5 93.49(15) . . ?
F8 Zn3 N5 86.51(15) 2_765 . ?
N7 Zn3 N5 91.70(17) . . ?
N7 Zn3 N5 88.30(17) 2_765 . ?
F8 Zn3 N5 86.52(15) . 2_765 ?
F8 Zn3 N5 93.48(15) 2_765 2_765 ?
N7 Zn3 N5 88.30(17) . 2_765 ?
N7 Zn3 N5 91.71(17) 2_765 2_765 ?
N5 Zn3 N5 179.998(1) . 2_765 ?
F6 Si1 F5 89.69(19) . . ?
F6 Si1 F4 89.82(19) . . ?
F5 Si1 F4 179.5(2) . . ?
F6 Si1 F3 178.05(18) . . ?
F5 Si1 F3 90.7(2) . . ?
F4 Si1 F3 89.8(2) . . ?
F6 Si1 F2 88.55(16) . . ?
F5 Si1 F2 89.91(17) . . ?
F4 Si1 F2 89.87(16) . . ?
F3 Si1 F2 89.53(17) . . ?
F6 Si1 F1 90.58(16) . . ?
F5 Si1 F1 90.19(16) . . ?
F4 Si1 F1 90.03(16) . . ?
F3 Si1 F1 91.33(17) . . ?
F2 Si1 F1 179.13(19) . . ?
Si1 F1 Zn1 171.4(2) . . ?
Si1 F2 Zn2 170.7(2) . . ?
F9 Si2 F10 91.85(18) . . ?
F9 Si2 F12 177.47(19) . . ?
F10 Si2 F12 90.61(19) . . ?
F9 Si2 F11 89.36(18) . . ?
F10 Si2 F11 178.6(2) . . ?
F12 Si2 F11 88.17(19) . . ?
F9 Si2 F8 89.41(17) . . ?
F10 Si2 F8 90.74(16) . . ?
F12 Si2 F8 91.13(17) . . ?
F11 Si2 F8 90.06(16) . . ?
F9 Si2 F7 89.13(16) . . ?
F10 Si2 F7 89.88(16) . . ?
F12 Si2 F7 90.31(17) . . ?
F11 Si2 F7 89.35(15) . . ?
F8 Si2 F7 178.43(17) . . ?
Si2 F7 Zn2 168.32(19) . . ?
Si2 F8 Zn3 166.50(19) . . ?
C1 N1 C5 119.1(5) . . ?
C1 N1 Zn1 121.0(4) . . ?
C5 N1 Zn1 119.9(3) . . ?
N1 C1 C2 121.0(5) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 117.7(5) . . ?
C4 C3 C6 123.3(6) . . ?
C2 C3 C6 118.9(6) . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.9(5) . . ?
N1 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
O1 C6 C3 119.5(7) . . ?
O1 C6 S1 124.4(5) . . ?
C3 C6 S1 116.1(5) . . ?
C6 S1 C7 98.6(3) . . ?
C8 C7 S1 109.6(5) . . ?
C8 C7 H7A 109.8 . . ?
S1 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
S1 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 S2 115.3(5) . . ?
C7 C8 H8A 108.4 . . ?
S2 C8 H8A 108.5 . . ?
C7 C8 H8B 108.4 . . ?
S2 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 S2 C8 105.4(4) . . ?
C10 C9 S2 121.2(7) . . ?
C10 C9 H9A 107.0 . . ?
S2 C9 H9A 107.0 . . ?
C10 C9 H9B 107.0 . . ?
S2 C9 H9B 107.0 . . ?
H9A C9 H9B 106.7 . . ?
C9 C10 S3 117.6(6) . . ?
C9 C10 H10A 107.9 . . ?
S3 C10 H10A 107.9 . . ?
C9 C10 H10B 107.9 . . ?
S3 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C11 S3 C10 96.6(4) . . ?
O2 C11 C12 119.7(7) . . ?
O2 C11 S3 124.6(6) . . ?
C12 C11 S3 115.6(6) . . ?
C13 C12 C16 120.1(5) . . ?
C13 C12 C11 118.1(6) . . ?
C16 C12 C11 121.7(6) . . ?
C14 C13 C12 118.3(5) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
N2 C14 C13 123.9(6) . . ?
N2 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
C14 N2 C15 117.5(5) . . ?
C14 N2 Zn2 119.7(4) . 2_766 ?
C15 N2 Zn2 122.5(3) . 2_766 ?
C16 C15 N2 122.9(5) . . ?
C16 C15 H15 118.6 . . ?
N2 C15 H15 118.6 . . ?
C15 C16 C12 117.4(6) . . ?
C15 C16 H16 121.3 . . ?
C12 C16 H16 121.3 . . ?
C21 N3 C17 120.2(5) . . ?
C21 N3 Zn2 118.8(4) . . ?
C17 N3 Zn2 121.1(4) . . ?
N3 C17 C18 120.4(6) . . ?
N3 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 119.1(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 118.8(5) . . ?
C20 C19 C22 117.5(6) . . ?
C18 C19 C22 123.7(6) . . ?
C21 C20 C19 118.4(6) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
N3 C21 C20 123.1(6) . . ?
N3 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
O3 C22 C19 123.8(6) . . ?
O3 C22 S4 120.2(5) . . ?
C19 C22 S4 115.9(5) . . ?
C22 S4 C23 100.9(4) . . ?
C24 C23 S4 110.1(6) . . ?
C24 C23 H23A 109.6 . . ?
S4 C23 H23A 109.6 . . ?
C24 C23 H23B 109.7 . . ?
S4 C23 H23B 109.7 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 S5 108.7(6) . . ?
C23 C24 H24A 110.0 . . ?
S5 C24 H24A 110.0 . . ?
C23 C24 H24B 109.9 . . ?
S5 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
C25 S5 C24 100.3(4) . . ?
C26 C25 S5 111.4(5) . . ?
C26 C25 H25A 109.3 . . ?
S5 C25 H25A 109.3 . . ?
C26 C25 H25B 109.4 . . ?
S5 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 S6 110.5(5) . . ?
C25 C26 H26A 109.6 . . ?
S6 C26 H26A 109.6 . . ?
C25 C26 H26B 109.5 . . ?
S6 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C27 S6 C26 100.0(4) . . ?
O4 C27 C28 122.3(6) . . ?
O4 C27 S6 122.1(5) . . ?
C28 C27 S6 115.6(4) . . ?
C32 C28 C29 117.9(5) . . ?
C32 C28 C27 122.9(6) . . ?
C29 C28 C27 119.1(5) . . ?
C30 C29 C28 118.2(5) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
N4 C30 C29 124.3(6) . . ?
N4 C30 H30 117.8 . . ?
C29 C30 H30 117.8 . . ?
C30 N4 C31 118.1(5) . . ?
C30 N4 Zn1 119.5(4) . 1_445 ?
C31 N4 Zn1 122.1(3) . 1_445 ?
N4 C31 C32 121.8(5) . . ?
N4 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C28 119.6(6) . . ?
C31 C32 H32 120.2 . . ?
C28 C32 H32 120.2 . . ?
C37 N5 C33 116.0(5) . . ?
C37 N5 Zn3 123.6(4) . . ?
C33 N5 Zn3 120.4(4) . . ?
N5 C33 C34 123.0(6) . . ?
N5 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
C35 C34 C33 119.0(6) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C34 118.0(6) . . ?
C36 C35 C38 123.9(6) . . ?
C34 C35 C38 118.0(6) . . ?
C35 C36 C37 119.4(6) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
N5 C37 C36 124.5(6) . . ?
N5 C37 H37 117.7 . . ?
C36 C37 H37 117.7 . . ?
O5 C38 C35 121.3(6) . . ?
O5 C38 S7 124.2(5) . . ?
C35 C38 S7 114.4(5) . . ?
C38 S7 C39 97.1(4) . . ?
C40 C39 S7 115.2(6) . . ?
C40 C39 H39A 108.5 . . ?
S7 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
S7 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 S8 113.6(6) . . ?
C39 C40 H40A 108.8 . . ?
S8 C40 H40A 108.8 . . ?
C39 C40 H40B 108.9 . . ?
S8 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 S8 C41 102.3(3) . . ?
C42 C41 S8 118.6(4) . . ?
C42 C41 H41A 107.7 . . ?
S8 C41 H41A 107.7 . . ?
C42 C41 H41B 107.7 . . ?
S8 C41 H41B 107.6 . . ?
H41A C41 H41B 107.1 . . ?
C41 C42 S9 113.7(4) . . ?
C41 C42 H42A 108.8 . . ?
S9 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
S9 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C43 S9 C42 101.3(3) . . ?
O6 C43 C44 122.5(6) . . ?
O6 C43 S9 123.7(5) . . ?
C44 C43 S9 113.5(5) . . ?
C48 C44 C45 119.7(6) . . ?
C48 C44 C43 122.5(6) . . ?
C45 C44 C43 117.4(6) . . ?
C44 C45 C46 118.5(6) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.8 . . ?
N6 C46 C45 120.4(6) . . ?
N6 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C47 N6 C46 120.8(5) . . ?
C47 N6 Zn2 120.3(4) . 2_875 ?
C46 N6 Zn2 118.9(4) . 2_875 ?
N6 C47 C48 121.8(5) . . ?
N6 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C44 C48 C47 118.5(6) . . ?
C44 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C53 N7 C49 118.0(5) . . ?
C53 N7 Zn3 118.9(4) . . ?
C49 N7 Zn3 123.0(3) . . ?
C50 C49 N7 124.0(5) . . ?
C50 C49 H49 118.0 . . ?
N7 C49 H49 118.0 . . ?
C49 C50 C51 118.8(5) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 H50 120.6 . . ?
C52 C51 C50 117.6(5) . . ?
C52 C51 C54 123.4(4) . . ?
C50 C51 C54 119.0(5) . . ?
C53 C52 C51 119.1(5) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
N7 C53 C52 122.5(5) . . ?
N7 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
O7 C54 C51 121.1(5) . . ?
O7 C54 S10 125.8(4) . . ?
C51 C54 S10 113.1(4) . . ?
C54 S10 C55 99.7(3) . . ?
C56 C55 S10 113.3(5) . . ?
C56 C55 H55A 108.9 . . ?
S10 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
S10 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 S11 112.8(4) . . ?
C55 C56 H56A 109.0 . . ?
S11 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
S11 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C56 S11 C57 99.5(3) . . ?
C58 C57 S11 121.5(8) . . ?
C58 C57 H57A 106.6 . . ?
S11 C57 H57A 107.3 . . ?
C58 C57 H57B 106.5 . . ?
S11 C57 H57B 107.3 . . ?
H57A C57 H57B 106.9 . . ?
C57 C58 S13 128.6(7) . . ?
C57 C58 S12 99.6(7) . . ?
S13 C58 S12 29.0(3) . . ?
C57 C58 H58A 111.3 . . ?
S13 C58 H58A 96.5 . . ?
S12 C58 H58A 111.8 . . ?
C57 C58 H58B 111.8 . . ?
S13 C58 H58B 96.9 . . ?
S12 C58 H58B 112.3 . . ?
H58A C58 H58B 109.8 . . ?
C59 S12 C58 97.6(5) . . ?
C58 S13 C59 99.9(4) . . ?
O8 C59 C60 120.7(5) . . ?
O8 C59 S12 118.9(6) . . ?
C60 C59 S12 117.4(6) . . ?
O8 C59 S13 124.3(5) . . ?
C60 C59 S13 113.5(5) . . ?
S12 C59 S13 29.8(3) . . ?
C61 C60 C64 117.5(6) . . ?
C61 C60 C59 122.2(6) . . ?
C64 C60 C59 120.3(6) . . ?
C60 C61 C62 119.2(6) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
N8 C62 C61 122.8(6) . . ?
N8 C62 H62 118.6 . . ?
C61 C62 H62 118.6 . . ?
C62 N8 C63 116.5(5) . . ?
C62 N8 Zn2 119.0(4) . 1_445 ?
C63 N8 Zn2 124.2(4) . 1_445 ?
N8 C63 C64 124.7(6) . . ?
N8 C63 H63 117.6 . . ?
C64 C63 H63 117.7 . . ?
C63 C64 C60 118.8(6) . . ?
C63 C64 H64 120.6 . . ?
C60 C64 H64 120.6 . . ?
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 F1 2.150(3) 2_876 ?
Zn1 F1 2.150(3) . ?
Zn1 N1 2.154(4) . ?
Zn1 N1 2.154(4) 2_876 ?
Zn1 N4 2.179(5) 2_766 ?
Zn1 N4 2.179(5) 1_665 ?
Zn2 F2 2.097(3) . ?
Zn2 F7 2.104(3) . ?
Zn2 N3 2.167(4) . ?
Zn2 N2 2.168(4) 2_766 ?
Zn2 N8 2.177(5) 1_665 ?
Zn2 N6 2.202(4) 2_875 ?
Zn3 F8 2.091(3) . ?
Zn3 F8 2.091(3) 2_765 ?
Zn3 N7 2.138(4) . ?
Zn3 N7 2.139(4) 2_765 ?
Zn3 N5 2.183(4) . ?
Zn3 N5 2.183(4) 2_765 ?
Si1 F6 1.661(3) . ?
Si1 F5 1.666(3) . ?
Si1 F4 1.668(3) . ?
Si1 F3 1.670(4) . ?
Si1 F2 1.714(3) . ?
Si1 F1 1.721(3) . ?
Si2 F9 1.636(3) . ?
Si2 F10 1.658(3) . ?
Si2 F12 1.664(4) . ?
Si2 F11 1.681(3) . ?
Si2 F8 1.714(3) . ?
Si2 F7 1.721(3) . ?
N1 C1 1.336(7) . ?
N1 C5 1.341(7) . ?
C1 C2 1.371(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(8) . ?
C3 C6 1.525(8) . ?
C4 C5 1.387(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1 1.191(8) . ?
C6 S1 1.710(8) . ?
S1 C7 1.794(6) . ?
C7 C8 1.536(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 S2 1.726(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
S2 C9 1.640(8) . ?
C9 C10 1.561(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 S3 1.831(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S3 C11 1.744(9) . ?
C11 O2 1.223(9) . ?
C11 C12 1.536(8) . ?
C12 C13 1.375(9) . ?
C12 C16 1.402(7) . ?
C13 C14 1.360(8) . ?
C13 H13 0.9500 . ?
C14 N2 1.326(6) . ?
C14 H14 0.9500 . ?
N2 C15 1.372(7) . ?
N2 Zn2 2.168(4) 2_766 ?
C15 C16 1.359(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N3 C21 1.315(7) . ?
N3 C17 1.355(7) . ?
C17 C18 1.389(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(8) . ?
C19 C22 1.491(8) . ?
C20 C21 1.376(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 O3 1.223(8) . ?
C22 S4 1.737(7) . ?
S4 C23 1.848(7) . ?
C23 C24 1.522(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 S5 1.862(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
S5 C25 1.828(8) . ?
C25 C26 1.522(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 S6 1.792(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
S6 C27 1.739(7) . ?
C27 O4 1.231(7) . ?
C27 C28 1.497(8) . ?
C28 C32 1.389(7) . ?
C28 C29 1.399(8) . ?
C29 C30 1.361(8) . ?
C29 H29 0.9500 . ?
C30 N4 1.326(6) . ?
C30 H30 0.9500 . ?
N4 C31 1.339(7) . ?
N4 Zn1 2.179(5) 1_445 ?
C31 C32 1.380(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
N5 C37 1.324(7) . ?
N5 C33 1.338(7) . ?
C33 C34 1.402(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.364(9) . ?
C35 C38 1.509(8) . ?
C36 C37 1.376(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 O5 1.201(8) . ?
C38 S7 1.789(7) . ?
S7 C39 1.873(8) . ?
C39 C40 1.412(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 S8 1.778(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
S8 C41 1.822(6) . ?
C41 C42 1.452(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 S9 1.810(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
S9 C43 1.727(7) . ?
C43 O6 1.155(9) . ?
C43 C44 1.530(8) . ?
C44 C48 1.362(8) . ?
C44 C45 1.386(8) . ?
C45 C46 1.405(8) . ?
C45 H45 0.9500 . ?
C46 N6 1.333(7) . ?
C46 H46 0.9500 . ?
N6 C47 1.315(7) . ?
N6 Zn2 2.202(4) 2_875 ?
C47 C48 1.400(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N7 C53 1.315(6) . ?
N7 C49 1.344(7) . ?
C49 C50 1.344(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.401(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(7) . ?
C51 C54 1.514(7) . ?
C52 C53 1.389(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 O7 1.197(7) . ?
C54 S10 1.760(6) . ?
S10 C55 1.804(6) . ?
C55 C56 1.487(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 S11 1.821(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
S11 C57 1.829(8) . ?
C57 C58 1.319(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 S13 1.730(6) . ?
C58 S12 1.843(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
S12 C59 1.724(7) . ?
S13 C59 1.776(6) . ?
C59 O8 1.220(8) . ?
C59 C60 1.491(8) . ?
C60 C61 1.335(8) . ?
C60 C64 1.404(8) . ?
C61 C62 1.404(8) . ?
C61 H61 0.9500 . ?
C62 N8 1.314(7) . ?
C62 H62 0.9500 . ?
N8 C63 1.323(8) . ?
N8 Zn2 2.177(5) 1_445 ?
C63 C64 1.334(9) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
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
1 -0.287 0.213 0.213 2184.0 1025.7
