#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:47:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180196 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/92/7109259.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_7109259
loop_
_publ_author_name
'Patrick Larpent'
'Abdelaziz Jouaiti'
'Nathalie Kyritsakasa'
'Mir Wais Hosseini'
_publ_section_title
;
 Molecular tectonics: homochiral 3D cuboid coordination networks based on
 enantiomerically pure organic tectons and ZnSiF6
;
_journal_name_full               Chem.Commun.
_journal_page_first              4468
_journal_paper_doi               10.1039/c3cc41140k
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C44 H48 F6 N4 O8 Si Zn, C H Cl3'
_chemical_formula_sum            'C45 H49 Cl3 F6 N4 O8 Si Zn'
_chemical_formula_weight         1087.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           75
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4'
_symmetry_space_group_name_H-M   'P 4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0440(15)
_cell_length_b                   22.0440(15)
_cell_length_c                   15.1513(18)
_cell_measurement_reflns_used    2951
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.46
_cell_volume                     7362.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.2390
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49262
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_correction_T_min  0.9700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.981
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         19262
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.2082
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.093
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0725P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2261
_refine_ls_wR_factor_ref         0.2511
_reflns_number_gt                6772
_reflns_number_total             19262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41140k.txt
_cod_data_source_block           e2505b
_cod_depositor_comments
;
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      P4
_cod_database_code               7109259
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, 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
Zn1 Zn 0.5000 0.5000 0.01429(9) 0.0119(4) Uani 1 4 d S
Zn2 Zn 0.5000 0.5000 0.51289(9) 0.0146(4) Uani 1 4 d S
Zn3 Zn 0.0000 0.0000 -0.00054(12) 0.0219(5) Uani 1 4 d S
Zn4 Zn 0.0000 0.0000 0.49761(11) 0.0206(5) Uani 1 4 d S
Si1 Si 0.5000 0.5000 0.2629(3) 0.0151(8) Uani 1 4 d S
Si2 Si 0.5000 0.5000 0.7630(4) 0.0233(10) Uani 1 4 d S
Si3 Si 0.0000 0.0000 0.2480(4) 0.0207(11) Uani 1 4 d S
Si4 Si 0.0000 0.0000 0.7512(4) 0.0291(12) Uani 1 4 d S
F1 F 0.5000 0.5000 -0.1226(7) 0.046(3) Uani 1 4 d S
F2 F 0.5000 0.5000 0.1491(5) 0.046(3) Uani 1 4 d S
F3 F 0.5169(2) 0.42654(16) 0.2595(4) 0.0431(11) Uani 1 1 d .
F4 F 0.5000 0.5000 0.3760(6) 0.028(3) Uani 1 4 d S
F5 F 0.5000 0.5000 0.6528(6) 0.032(3) Uani 1 4 d S
F6 F 0.5727(3) 0.4974(7) 0.7680(5) 0.199(5) Uani 1 1 d .
F7 F 0.0000 0.0000 0.1389(6) 0.020(2) Uani 1 4 d S
F9 F -0.07321(17) 0.01903(18) 0.2467(3) 0.0342(11) Uani 1 1 d .
F10 F 0.0000 0.0000 0.3664(7) 0.031(3) Uani 1 4 d S
F11 F 0.0000 0.0000 0.6331(7) 0.041(3) Uani 1 4 d S
F12 F 0.0723(3) 0.0095(5) 0.7485(5) 0.158(4) Uani 1 1 d .
F13 F 0.0000 0.0000 0.8579(8) 0.049(4) Uani 1 4 d S
N1 N 0.42979(19) 0.43633(19) 0.0142(3) 0.0276(8) Uani 1 1 d G
C1 C 0.4312(2) 0.3905(2) 0.0771(3) 0.0276(8) Uani 1 1 d G
H1 H 0.4631 0.3892 0.1193 0.033 Uiso 1 1 calc R
C2 C 0.3859(2) 0.3466(2) 0.0785(3) 0.0276(8) Uani 1 1 d G
H2 H 0.3869 0.3153 0.1215 0.033 Uiso 1 1 calc R
C3 C 0.3393(2) 0.3485(2) 0.0168(3) 0.0276(8) Uani 1 1 d G
C4 C 0.3379(2) 0.3944(2) -0.0462(3) 0.0276(8) Uani 1 1 d G
H4 H 0.3060 0.3957 -0.0883 0.033 Uiso 1 1 calc R
C5 C 0.3831(2) 0.4383(2) -0.0475(3) 0.0276(8) Uani 1 1 d G
H5 H 0.3822 0.4696 -0.0905 0.033 Uiso 1 1 calc R
C6 C 0.2916(4) 0.2974(4) 0.0136(6) 0.0379(9) Uani 1 1 d .
C7 C 0.2318(4) 0.3112(4) 0.0130(6) 0.0379(9) Uani 1 1 d .
C8 C 0.1875(4) 0.2633(3) 0.0087(6) 0.0379(9) Uani 1 1 d .
H8 H 0.1455 0.2725 0.0057 0.045 Uiso 1 1 calc R
C9 C 0.2080(4) 0.2008(4) 0.0089(6) 0.0379(9) Uani 1 1 d .
C10 C 0.2711(4) 0.1919(4) 0.0189(6) 0.0379(9) Uani 1 1 d .
C11 C 0.3107(4) 0.2379(4) 0.0223(6) 0.0379(9) Uani 1 1 d .
H11 H 0.3526 0.2296 0.0309 0.045 Uiso 1 1 calc R
O1 O 0.2155(3) 0.3706(3) 0.0018(5) 0.0570(18) Uani 1 1 d D
C12 C 0.1493(4) 0.3857(4) 0.0021(9) 0.066(3) Uani 1 1 d D
H12A H 0.1309 0.3753 -0.0555 0.079 Uiso 1 1 calc R
H12B H 0.1281 0.3625 0.0488 0.079 Uiso 1 1 calc R
C13 C 0.1435(5) 0.4515(5) 0.0190(12) 0.122(6) Uani 1 1 d D
H13 H 0.1580 0.4547 0.0814 0.147 Uiso 1 1 calc R
O2 O 0.0815(4) 0.4719(6) 0.0265(10) 0.122(6) Uani 1 1 d D
H2A H 0.0649 0.4546 0.0696 0.147 Uiso 1 1 calc R
C14 C 0.1739(12) 0.5053(10) -0.0233(16) 0.122(6) Uani 1 1 d D
H14A H 0.1960 0.4920 -0.0760 0.147 Uiso 1 1 calc R
H14B H 0.2022 0.5237 0.0186 0.147 Uiso 1 1 calc R
H14C H 0.1431 0.5352 -0.0403 0.147 Uiso 1 1 calc R
O3 O 0.2870(3) 0.1321(3) 0.0275(7) 0.121(6) Uani 1 1 d D
C15 C 0.3382(5) 0.1092(5) -0.0215(11) 0.121(6) Uani 1 1 d D
H15A H 0.3738 0.1364 -0.0166 0.145 Uiso 1 1 calc R
H15B H 0.3282 0.1031 -0.0845 0.145 Uiso 1 1 calc RD
C16 C 0.3497(6) 0.0463(5) 0.0275(11) 0.115(6) Uani 1 1 d D
H16 H 0.3355 0.0392 0.0893 0.138 Uiso 1 1 calc R
O4 O 0.4132(6) 0.0358(6) 0.001(2) 0.115(6) Uani 1 1 d D
H4A H 0.4192 -0.0017 -0.0048 0.138 Uiso 1 1 calc R
C17 C 0.3259(7) 0.0113(8) -0.0468(17) 0.115(6) Uani 1 1 d D
H17A H 0.3560 0.0105 -0.0944 0.138 Uiso 1 1 calc R
H17B H 0.2884 0.0302 -0.0683 0.138 Uiso 1 1 calc RD
H17C H 0.3173 -0.0302 -0.0275 0.432 Uiso 1 1 calc R
C18 C 0.1616(3) 0.1540(3) 0.0073(5) 0.0285(8) Uani 1 1 d .
C19 C 0.1161(3) 0.1567(3) -0.0541(5) 0.0285(8) Uani 1 1 d .
H19 H 0.1150 0.1889 -0.0957 0.034 Uiso 1 1 calc R
C20 C 0.0709(3) 0.1113(3) -0.0551(5) 0.0285(8) Uani 1 1 d .
H20 H 0.0403 0.1130 -0.0993 0.034 Uiso 1 1 calc R
N2 N 0.0696(3) 0.0682(3) 0.0008(4) 0.0285(8) Uani 1 1 d .
C21 C 0.1118(3) 0.0676(3) 0.0625(5) 0.0285(8) Uani 1 1 d .
H21 H 0.1105 0.0362 0.1054 0.034 Uiso 1 1 calc R
C22 C 0.1569(3) 0.1090(3) 0.0680(5) 0.0285(8) Uani 1 1 d .
H22 H 0.1856 0.1066 0.1147 0.034 Uiso 1 1 calc R
N3 N 0.4327(2) 0.4315(2) 0.5092(4) 0.0157(10) Uani 1 1 d .
C23 C 0.4326(3) 0.3868(3) 0.4485(4) 0.0157(10) Uani 1 1 d .
H23 H 0.4638 0.3873 0.4053 0.019 Uiso 1 1 calc R
C24 C 0.3927(4) 0.3425(3) 0.4444(5) 0.030(2) Uani 1 1 d .
H24 H 0.3957 0.3126 0.3995 0.036 Uiso 1 1 calc R
C25 C 0.3453(3) 0.3396(4) 0.5069(5) 0.0261(18) Uani 1 1 d .
C26 C 0.3436(3) 0.3862(4) 0.5703(5) 0.029(2) Uani 1 1 d .
H26 H 0.3117 0.3887 0.6124 0.035 Uiso 1 1 calc R
C27 C 0.3898(3) 0.4280(3) 0.5689(5) 0.029(2) Uani 1 1 d .
H27 H 0.3908 0.4570 0.6153 0.035 Uiso 1 1 calc R
C28 C 0.2950(2) 0.2928(2) 0.5077(4) 0.0352(7) Uani 1 1 d G
C29 C 0.3078(2) 0.2312(2) 0.5018(5) 0.0352(7) Uani 1 1 d G
C30 C 0.2608(2) 0.1892(2) 0.4999(4) 0.0352(7) Uani 1 1 d G
H30 H 0.2695 0.1471 0.4959 0.042 Uiso 1 1 calc R
C31 C 0.2009(2) 0.2089(2) 0.5039(4) 0.0352(7) Uani 1 1 d G
C32 C 0.1881(2) 0.2705(2) 0.5098(4) 0.0352(7) Uani 1 1 d G
C33 C 0.2351(2) 0.3124(2) 0.5117(4) 0.0352(7) Uani 1 1 d G
H33 H 0.2264 0.3546 0.5157 0.042 Uiso 1 1 calc R
O5 O 0.3685(2) 0.2131(2) 0.4828(5) 0.058(2) Uani 1 1 d D
C34 C 0.3897(5) 0.1582(5) 0.5310(9) 0.098(5) Uani 1 1 d DU
H34A H 0.3879 0.1652 0.5955 0.118 Uiso 1 1 calc R
H34B H 0.3634 0.1231 0.5166 0.118 Uiso 1 1 calc R
C35 C 0.4528(5) 0.1459(5) 0.5033(11) 0.102(5) Uani 1 1 d DU
H35 H 0.4556 0.1573 0.4395 0.122 Uiso 1 1 calc R
O6 O 0.4698(6) 0.0791(6) 0.5094(16) 0.102(5) Uani 1 1 d D
H6 H 0.4453 0.0585 0.4793 0.122 Uiso 1 1 calc R
C36 C 0.4989(8) 0.1870(8) 0.5537(17) 0.102(5) Uani 1 1 d DU
H36A H 0.4955 0.2288 0.5324 0.122 Uiso 1 1 calc R
H36B H 0.5402 0.1721 0.5433 0.122 Uiso 1 1 calc R
H36C H 0.4901 0.1857 0.6171 0.122 Uiso 1 1 calc R
O7 O 0.1299(3) 0.2855(3) 0.5000(6) 0.068(2) Uani 1 1 d D
C37 C 0.1150(4) 0.3486(4) 0.4994(7) 0.052(3) Uani 1 1 d D
H37A H 0.1355 0.3698 0.4502 0.062 Uiso 1 1 calc R
H37B H 0.1265 0.3681 0.5558 0.062 Uiso 1 1 calc R
C38 C 0.0451(6) 0.3487(6) 0.4869(14) 0.052(3) Uani 1 1 d DU
H38 H 0.0353 0.3340 0.4261 0.062 Uiso 1 1 calc R
O8 O 0.0337(5) 0.4145(4) 0.4914(11) 0.052(3) Uani 1 1 d DU
H8A H 0.0631 0.4332 0.4689 0.062 Uiso 1 1 calc R
C39 C 0.0048(11) 0.3179(12) 0.5508(14) 0.052(3) Uani 1 1 d DU
H39A H 0.0137 0.2744 0.5512 0.062 Uiso 1 1 calc R
H39B H -0.0376 0.3244 0.5338 0.062 Uiso 1 1 calc R
H39C H 0.0117 0.3347 0.6099 0.062 Uiso 1 1 calc R
C40 C 0.1509(2) 0.1638(2) 0.4968(4) 0.029(2) Uani 1 1 d G
C41 C 0.1540(2) 0.1182(3) 0.4336(3) 0.052(3) Uani 1 1 d G
H41 H 0.1855 0.1186 0.3908 0.063 Uiso 1 1 calc R
C42 C 0.1111(2) 0.0720(2) 0.4331(3) 0.037(2) Uani 1 1 d G
H42 H 0.1132 0.0408 0.3899 0.044 Uiso 1 1 calc R
N4 N 0.0651(2) 0.0714(2) 0.4958(4) 0.0318(18) Uani 1 1 d G
C43 C 0.0619(2) 0.1170(3) 0.5590(3) 0.054(3) Uani 1 1 d G
H43 H 0.0305 0.1166 0.6019 0.064 Uiso 1 1 calc R
C44 C 0.1049(3) 0.1632(2) 0.5595(4) 0.050(3) Uani 1 1 d G
H44 H 0.1027 0.1944 0.6027 0.060 Uiso 1 1 calc R
C45 C 0.5758(4) 0.3013(4) 0.2671(7) 0.059(2) Uani 1 1 d .
H45 H 0.5775 0.3466 0.2712 0.071 Uiso 1 1 calc R
Cl1 Cl 0.52974(17) 0.28179(15) 0.1773(2) 0.0933(11) Uani 1 1 d .
Cl2 Cl 0.53916(19) 0.27226(17) 0.3669(2) 0.1055(13) Uani 1 1 d .
Cl3 Cl 0.64521(14) 0.27544(17) 0.2638(3) 0.1094(11) Uani 1 1 d .
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'
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'
Cl Cl 0.1484 0.1585 '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
F2 Zn1 F1 180.000(2) . .
F2 Zn1 N1 90.05(14) . .
F1 Zn1 N1 89.95(14) . .
F2 Zn1 N1 90.06(14) . 4_565
F1 Zn1 N1 89.94(14) . 4_565
N1 Zn1 N1 90.0 . 4_565
F2 Zn1 N1 90.06(14) . 2_665
F1 Zn1 N1 89.94(14) . 2_665
N1 Zn1 N1 179.9(3) . 2_665
N1 Zn1 N1 90.0 4_565 2_665
F2 Zn1 N1 90.06(14) . 3_655
F1 Zn1 N1 89.94(14) . 3_655
N1 Zn1 N1 90.0 . 3_655
N1 Zn1 N1 179.9(3) 4_565 3_655
N1 Zn1 N1 90.0 2_665 3_655
F4 Zn2 F5 180.000(2) . .
F4 Zn2 N3 88.48(16) . 4_565
F5 Zn2 N3 91.52(16) . 4_565
F4 Zn2 N3 88.48(16) . 2_665
F5 Zn2 N3 91.52(16) . 2_665
N3 Zn2 N3 89.960(9) 4_565 2_665
F4 Zn2 N3 88.48(16) . 3_655
F5 Zn2 N3 91.52(16) . 3_655
N3 Zn2 N3 177.0(3) 4_565 3_655
N3 Zn2 N3 89.959(10) 2_665 3_655
F4 Zn2 N3 88.48(16) . .
F5 Zn2 N3 91.52(16) . .
N3 Zn2 N3 89.960(10) 4_565 .
N3 Zn2 N3 177.0(3) 2_665 .
N3 Zn2 N3 89.960(9) 3_655 .
F7 Zn3 F13 180.0 . 1_554
F7 Zn3 N2 89.45(19) . 2
F13 Zn3 N2 90.55(19) 1_554 2
F7 Zn3 N2 89.45(19) . .
F13 Zn3 N2 90.55(19) 1_554 .
N2 Zn3 N2 178.9(4) 2 .
F7 Zn3 N2 89.45(19) . 3
F13 Zn3 N2 90.55(19) 1_554 3
N2 Zn3 N2 89.995(4) 2 3
N2 Zn3 N2 89.995(4) . 3
F7 Zn3 N2 89.45(19) . 4
F13 Zn3 N2 90.55(19) 1_554 4
N2 Zn3 N2 89.995(4) 2 4
N2 Zn3 N2 89.994(4) . 4
N2 Zn3 N2 178.9(4) 3 4
F10 Zn4 F11 180.000(2) . .
F10 Zn4 N4 89.3(5) . 2
F11 Zn4 N4 90.7(5) . 2
F10 Zn4 N4 89.3(4) . 3
F11 Zn4 N4 90.7(4) . 3
N4 Zn4 N4 89.99(17) 2 3
F10 Zn4 N4 89.27(15) . .
F11 Zn4 N4 90.73(15) . .
N4 Zn4 N4 178.5(6) 2 .
N4 Zn4 N4 89.99(17) 3 .
F10 Zn4 N4 89.3(4) . 4
F11 Zn4 N4 90.7(4) . 4
N4 Zn4 N4 89.99(18) 2 4
N4 Zn4 N4 178.5(6) 3 4
N4 Zn4 N4 89.99(18) . 4
F3 Si1 F3 89.944(18) 4_565 .
F3 Si1 F3 89.946(18) 4_565 2_665
F3 Si1 F3 176.5(5) . 2_665
F3 Si1 F3 176.5(5) 4_565 3_655
F3 Si1 F3 89.946(18) . 3_655
F3 Si1 F3 89.945(18) 2_665 3_655
F3 Si1 F4 91.8(3) 4_565 .
F3 Si1 F4 91.8(3) . .
F3 Si1 F4 91.8(3) 2_665 .
F3 Si1 F4 91.8(3) 3_655 .
F3 Si1 F2 88.2(3) 4_565 .
F3 Si1 F2 88.2(3) . .
F3 Si1 F2 88.2(3) 2_665 .
F3 Si1 F2 88.2(3) 3_655 .
F4 Si1 F2 180.000(3) . .
F6 Si2 F6 174.6(7) . 2_665
F6 Si2 F6 89.87(3) . 4_565
F6 Si2 F6 89.87(3) 2_665 4_565
F6 Si2 F6 89.87(3) . 3_655
F6 Si2 F6 89.87(3) 2_665 3_655
F6 Si2 F6 174.6(7) 4_565 3_655
F6 Si2 F5 92.7(3) . .
F6 Si2 F5 92.7(3) 2_665 .
F6 Si2 F5 92.7(3) 4_565 .
F6 Si2 F5 92.7(3) 3_655 .
F6 Si2 F1 87.3(3) . 1_556
F6 Si2 F1 87.3(3) 2_665 1_556
F6 Si2 F1 87.3(3) 4_565 1_556
F6 Si2 F1 87.3(3) 3_655 1_556
F5 Si2 F1 180.000(5) . 1_556
F7 Si3 F9 89.3(2) . 3
F7 Si3 F9 89.3(2) . .
F9 Si3 F9 89.993(6) 3 .
F7 Si3 F9 89.3(2) . 4
F9 Si3 F9 178.6(5) 3 4
F9 Si3 F9 89.991(6) . 4
F7 Si3 F9 89.3(2) . 2
F9 Si3 F9 89.991(6) 3 2
F9 Si3 F9 178.6(5) . 2
F9 Si3 F9 89.991(6) 4 2
F7 Si3 F10 180.000(1) . .
F9 Si3 F10 90.7(2) 3 .
F9 Si3 F10 90.7(2) . .
F9 Si3 F10 90.7(2) 4 .
F9 Si3 F10 90.7(2) 2 .
F12 Si4 F12 177.1(7) 2 .
F12 Si4 F12 89.96(2) 2 3
F12 Si4 F12 89.96(2) . 3
F12 Si4 F12 89.96(2) 2 4
F12 Si4 F12 89.962(19) . 4
F12 Si4 F12 177.1(7) 3 4
F12 Si4 F13 91.5(4) 2 .
F12 Si4 F13 91.5(4) . .
F12 Si4 F13 91.5(4) 3 .
F12 Si4 F13 91.5(4) 4 .
F12 Si4 F11 88.5(4) 2 .
F12 Si4 F11 88.5(4) . .
F12 Si4 F11 88.5(4) 3 .
F12 Si4 F11 88.5(4) 4 .
F13 Si4 F11 180.000(4) . .
Si2 F1 Zn1 180.0 1_554 .
Si1 F2 Zn1 180.000(1) . .
Si1 F4 Zn2 180.000(1) . .
Si2 F5 Zn2 180.000(1) . .
Si3 F7 Zn3 180.0 . .
Si3 F10 Zn4 180.0 . .
Si4 F11 Zn4 180.000(1) . .
Si4 F13 Zn3 180.000(1) . 1_556
C1 N1 C5 120.0 . .
C1 N1 Zn1 118.1(2) . .
C5 N1 Zn1 121.9(2) . .
C2 C1 N1 120.0 . .
C2 C1 H1 120.0 . .
N1 C1 H1 120.0 . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 C6 119.7(5) . .
C2 C3 C6 120.2(5) . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 N1 120.0 . .
C4 C5 H5 120.0 . .
N1 C5 H5 120.0 . .
C7 C6 C11 120.6(7) . .
C7 C6 C3 120.0(7) . .
C11 C6 C3 118.9(7) . .
C6 C7 O1 118.1(7) . .
C6 C7 C8 119.8(7) . .
O1 C7 C8 121.3(7) . .
C7 C8 C9 119.1(7) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
C10 C9 C8 116.0(7) . .
C10 C9 C18 126.6(7) . .
C8 C9 C18 117.1(7) . .
C11 C10 O3 123.9(7) . .
C11 C10 C9 122.7(7) . .
O3 C10 C9 113.4(7) . .
C10 C11 C6 121.1(8) . .
C10 C11 H11 119.5 . .
C6 C11 H11 119.5 . .
C7 O1 C12 117.9(6) . .
C13 C12 O1 107.6(8) . .
C13 C12 H12A 110.5 . .
O1 C12 H12A 110.2 . .
C13 C12 H12B 109.9 . .
O1 C12 H12B 110.1 . .
H12A C12 H12B 108.5 . .
O2 C13 C12 113.5(10) . .
O2 C13 C14 102.1(14) . .
C12 C13 C14 131.4(15) . .
O2 C13 H13 101.9 . .
C12 C13 H13 101.9 . .
C14 C13 H13 101.8 . .
C13 O2 H2A 109.8 . .
C13 C14 H14A 109.9 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.3 . .
C13 C14 H14C 109.8 . .
H14A C14 H14C 109.2 . .
H14B C14 H14C 109.2 . .
C10 O3 C15 119.3(8) . .
O3 C15 C16 100.9(9) . .
O3 C15 H15A 111.5 . .
C16 C15 H15A 111.4 . .
O3 C15 H15B 111.7 . .
C16 C15 H15B 111.8 . .
H15A C15 H15B 109.4 . .
C17 C16 O4 92.8(14) . .
C17 C16 C15 92.5(13) . .
O4 C16 C15 99.3(10) . .
C17 C16 H16 121.5 . .
O4 C16 H16 121.7 . .
C15 C16 H16 121.8 . .
C16 O4 H4A 109.7 . .
C16 C17 H17A 109.4 . .
C16 C17 H17B 109.4 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.6 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C22 C18 C19 116.0(6) . .
C22 C18 C9 124.1(7) . .
C19 C18 C9 119.7(7) . .
C18 C19 C20 119.6(7) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
N2 C20 C19 122.5(6) . .
N2 C20 H20 118.8 . .
C19 C20 H20 118.8 . .
C20 N2 C21 117.6(6) . .
C20 N2 Zn3 122.2(5) . .
C21 N2 Zn3 120.2(5) . .
N2 C21 C22 123.7(7) . .
N2 C21 H21 118.1 . .
C22 C21 H21 118.2 . .
C21 C22 C18 120.5(7) . .
C21 C22 H22 119.8 . .
C18 C22 H22 119.7 . .
C27 N3 C23 115.3(5) . .
C27 N3 Zn2 121.9(5) . .
C23 N3 Zn2 122.8(4) . .
C24 C23 N3 125.2(6) . .
C24 C23 H23 117.4 . .
N3 C23 H23 117.4 . .
C23 C24 C25 119.8(6) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C26 C25 C24 116.4(6) . .
C26 C25 C28 118.2(6) . .
C24 C25 C28 125.4(7) . .
C27 C26 C25 117.4(6) . .
C27 C26 H26 121.3 . .
C25 C26 H26 121.3 . .
N3 C27 C26 125.7(7) . .
N3 C27 H27 117.1 . .
C26 C27 H27 117.1 . .
C29 C28 C33 120.0 . .
C29 C28 C25 121.0(4) . .
C33 C28 C25 118.9(4) . .
C28 C29 C30 120.0 . .
C28 C29 O5 118.5(3) . .
C30 C29 O5 120.7(4) . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 C40 119.5(4) . .
C32 C31 C40 120.4(4) . .
O7 C32 C31 115.5(4) . .
O7 C32 C33 123.7(4) . .
C31 C32 C33 120.0 . .
C32 C33 C28 120.0 . .
C32 C33 H33 120.0 . .
C28 C33 H33 120.0 . .
C29 O5 C34 115.0(7) . .
C35 C34 O5 107.7(9) . .
C35 C34 H34A 110.1 . .
O5 C34 H34A 110.2 . .
C35 C34 H34B 110.1 . .
O5 C34 H34B 110.2 . .
H34A C34 H34B 108.5 . .
C34 C35 O6 113.0(11) . .
C34 C35 C36 111.6(12) . .
O6 C35 C36 111.8(12) . .
C34 C35 H35 106.4 . .
O6 C35 H35 107.1 . .
C36 C35 H35 106.5 . .
C32 O7 C37 117.6(6) . .
O7 C37 C38 103.3(8) . .
O7 C37 H37A 111.0 . .
C38 C37 H37A 111.3 . .
O7 C37 H37B 111.2 . .
C38 C37 H37B 110.9 . .
H37A C37 H37B 109.1 . .
O8 C38 C39 108.6(16) . .
O8 C38 C37 99.5(11) . .
C39 C38 C37 120.9(17) . .
O8 C38 H38 109.4 . .
C39 C38 H38 108.7 . .
C37 C38 H38 109.0 . .
C38 O8 H8A 109.9 . .
C41 C40 C44 120.0 . .
C41 C40 C31 119.7(4) . .
C44 C40 C31 119.9(4) . .
C42 C41 C40 120.0 . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
N4 C42 C41 120.0 . .
N4 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 N4 C43 120.0 . .
C42 N4 Zn4 120.5(3) . .
C43 N4 Zn4 119.5(3) . .
C44 C43 N4 120.0 . .
C44 C43 H43 120.0 . .
N4 C43 H43 120.0 . .
C43 C44 C40 120.0 . .
C43 C44 H44 120.0 . .
C40 C44 H44 120.0 . .
Cl3 C45 Cl1 115.7(6) . .
Cl3 C45 Cl2 108.4(5) . .
Cl1 C45 Cl2 107.4(5) . .
Cl3 C45 H45 108.4 . .
Cl1 C45 H45 108.4 . .
Cl2 C45 H45 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 F2 2.042(8) .
Zn1 F1 2.074(11) .
Zn1 N1 2.089(4) .
Zn1 N1 2.089(4) 4_565
Zn1 N1 2.089(4) 2_665
Zn1 N1 2.089(4) 3_655
Zn2 F4 2.074(9) .
Zn2 F5 2.119(8) .
Zn2 N3 2.118(5) 4_565
Zn2 N3 2.118(5) 2_665
Zn2 N3 2.118(5) 3_655
Zn2 N3 2.118(5) .
Zn3 F7 2.112(9) .
Zn3 F13 2.145(12) 1_554
Zn3 N2 2.148(6) 2
Zn3 N2 2.148(6) .
Zn3 N2 2.148(6) 3
Zn3 N2 2.148(6) 4
Zn4 F10 1.988(10) .
Zn4 F11 2.053(11) .
Zn4 N4 2.130(4) 2
Zn4 N4 2.130(8) 3
Zn4 N4 2.130(4) .
Zn4 N4 2.130(7) 4
Si1 F3 1.662(3) 4_565
Si1 F3 1.662(3) .
Si1 F3 1.662(3) 2_665
Si1 F3 1.662(3) 3_655
Si1 F4 1.714(10) .
Si1 F2 1.725(9) .
Si2 F6 1.606(6) .
Si2 F6 1.606(6) 2_665
Si2 F6 1.606(6) 4_565
Si2 F6 1.606(6) 3_655
Si2 F5 1.670(10) .
Si2 F1 1.733(11) 1_556
Si3 F7 1.654(10) .
Si3 F9 1.668(4) 3
Si3 F9 1.668(4) .
Si3 F9 1.668(4) 4
Si3 F9 1.668(4) 2
Si3 F10 1.794(11) .
Si4 F12 1.607(6) 2
Si4 F12 1.607(6) .
Si4 F12 1.608(6) 3
Si4 F12 1.608(6) 4
Si4 F13 1.616(13) .
Si4 F11 1.789(12) .
F1 Si2 1.733(11) 1_554
F13 Zn3 2.145(12) 1_556
N1 C1 1.3900 .
N1 C5 1.3900 .
C1 C2 1.3900 .
C1 H1 0.9500 .
C2 C3 1.3900 .
C2 H2 0.9500 .
C3 C4 1.3900 .
C3 C6 1.541(8) .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.354(10) .
C6 C11 1.383(10) .
C7 O1 1.369(9) .
C7 C8 1.438(9) .
C8 C9 1.450(10) .
C8 H8 0.9500 .
C9 C10 1.412(10) .
C9 C18 1.454(10) .
C10 C11 1.341(10) .
C10 O3 1.371(9) .
C11 H11 0.9500 .
O1 C12 1.498(9) .
C12 C13 1.478(12) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O2 1.443(11) .
C13 C14 1.504(16) .
C13 H13 1.0000 .
O2 H2A 0.8475 .
C14 H14A 0.9824 .
C14 H14B 0.9823 .
C14 H14C 0.9823 .
O3 C15 1.442(11) .
C15 C16 1.591(14) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.462(16) .
C16 O4 1.476(14) .
C16 H16 1.0000 .
O4 H4A 0.8423 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C22 1.356(10) .
C18 C19 1.368(9) .
C19 C20 1.413(9) .
C19 H19 0.9500 .
C20 N2 1.273(8) .
C20 H20 0.9500 .
N2 C21 1.320(8) .
C21 C22 1.353(9) .
C21 H21 0.9500 .
C22 H22 0.9500 .
N3 C27 1.310(8) .
N3 C23 1.348(7) .
C23 C24 1.315(9) .
C23 H23 0.9500 .
C24 C25 1.411(10) .
C24 H24 0.9500 .
C25 C26 1.407(10) .
C25 C28 1.514(8) .
C26 C27 1.376(9) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.3900 .
C28 C33 1.3900 .
C29 C30 1.3900 .
C29 O5 1.425(6) .
C30 C31 1.3900 .
C30 H30 0.9500 .
C31 C32 1.3900 .
C31 C40 1.488(6) .
C32 O7 1.333(7) .
C32 C33 1.3900 .
C33 H33 0.9500 .
O5 C34 1.489(11) .
C34 C35 1.479(12) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 O6 1.523(13) .
C35 C36 1.561(16) .
C35 H35 1.0000 .
O6 H6 0.84000 .
C36 H36A 0.98000 .
C36 H36B 0.98000 .
C36 H36C 0.98000 .
O7 C37 1.429(9) .
C37 C38 1.553(13) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 O8 1.474(13) .
C38 C39 1.478(16) .
C38 H38 1.0000 .
O8 H8A 0.8439 .
C39 H39A 0.98000 .
C39 H39B 0.98000 .
C39 H39C 0.98000 .
C40 C41 1.3900 .
C40 C44 1.3900 .
C41 C42 1.3900 .
C41 H41 0.9500 .
C42 N4 1.3900 .
C42 H42 0.9500 .
N4 C43 1.3900 .
C43 C44 1.3900 .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 Cl3 1.634(8) .
C45 Cl1 1.751(10) .
C45 Cl2 1.830(10) .
C45 H45 1.0000 .
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 0.022 0.242 0.252 1549.5 447.1
2 0.049 0.780 0.757 1898.6 460.4
