#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:47:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180196 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/92/7109257.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_7109257
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_formula_moiety         'C48 H56 F6 N4 O4 Si Zn, 3(C H Cl3)'
_chemical_formula_sum            'C51 H59 Cl9 F6 N4 O4 Si Zn'
_chemical_formula_weight         1318.53
_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                   22.0656(6)
_cell_length_b                   22.0656(6)
_cell_length_c                   15.2730(7)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.28
_cell_volume                     7436.3(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0756
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            78262
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.9445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_coef       0.0011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         21762
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.1136
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4063
_refine_ls_wR_factor_ref         0.4329
_reflns_number_gt                11626
_reflns_number_total             21762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41140k.txt
_cod_data_source_block           e2502b
_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               7109257
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.02092(9) 0.0154(3) Uani 1 4 d S . .
Zn2 Zn 0.5000 0.5000 0.51983(9) 0.0149(3) Uani 1 4 d S . .
Zn3 Zn 0.0000 0.0000 -0.00895(15) 0.0369(5) Uani 1 4 d S . .
Zn4 Zn 0.0000 0.0000 0.48979(15) 0.0369(5) Uani 1 4 d S . .
Si1 Si 0.5000 0.5000 0.2697(3) 0.0250(12) Uani 1 4 d S . .
F1 F 0.5000 0.5000 0.1585(5) 0.0250(12) Uani 1 4 d S . .
F2 F 0.5103(2) 0.4260(2) 0.2687(5) 0.0250(12) Uani 1 4 d S . .
F3 F 0.5000 0.5000 0.3806(7) 0.0250(12) Uani 1 4 d S . .
Si2 Si 0.5000 0.5000 0.7686(3) 0.0257(12) Uani 1 4 d S . .
F4 F 0.5000 0.5000 0.6605(7) 0.0257(12) Uani 1 4 d S . .
F5 F 0.5753(4) 0.5006(4) 0.7718(8) 0.0257(12) Uani 1 4 d S . .
F6 F 0.5000 0.5000 -0.1181(6) 0.0257(12) Uani 1 4 d S . .
Si3 Si 0.0000 0.0000 0.2405(4) 0.0257(12) Uani 1 4 d S . .
F7 F 0.0000 0.0000 0.3552(6) 0.0257(12) Uani 1 4 d S . .
F8 F 0.0738(3) -0.0120(3) 0.2402(5) 0.0257(12) Uani 1 4 d S . .
F9 F 0.0000 0.0000 0.1257(7) 0.0257(12) Uani 1 4 d S . .
Si4 Si 0.0000 0.0000 0.7421(4) 0.0278(12) Uani 1 4 d S . .
F10 F 0.0000 0.0000 0.6277(7) 0.0278(12) Uani 1 4 d S . .
F11 F 0.0728(5) 0.0087(5) 0.7401(10) 0.0278(12) Uani 1 4 d S . .
F12 F 0.0000 0.0000 0.8558(8) 0.0278(12) Uani 1 4 d S . .
N1 N 0.4319(2) 0.4342(2) 0.0189(5) 0.0208(11) Uani 1 1 d . . .
C1 C 0.4241(4) 0.3909(4) 0.0840(5) 0.0354(19) Uani 1 1 d . . .
H1 H 0.4495 0.3926 0.1342 0.043 Uiso 1 1 calc R . .
C2 C 0.3821(4) 0.3467(4) 0.0792(6) 0.039(2) Uani 1 1 d . . .
H2 H 0.3837 0.3145 0.1206 0.047 Uiso 1 1 calc R . .
C3 C 0.3362(3) 0.3460(4) 0.0157(6) 0.0337(17) Uani 1 1 d . . .
C4 C 0.3401(4) 0.3942(4) -0.0448(6) 0.042(2) Uani 1 1 d . . .
H4 H 0.3100 0.3978 -0.0890 0.051 Uiso 1 1 calc R . .
C5 C 0.3868(4) 0.4365(3) -0.0415(5) 0.0301(17) Uani 1 1 d . . .
H5 H 0.3872 0.4684 -0.0833 0.036 Uiso 1 1 calc R . .
C6 C 0.2917(4) 0.3011(4) 0.0107(6) 0.045(2) Uani 1 1 d . . .
C7 C 0.3084(4) 0.2376(4) 0.0188(7) 0.0421(19) Uani 1 1 d . . .
H7 H 0.3498 0.2271 0.0273 0.051 Uiso 1 1 calc R . .
C8 C 0.2658(4) 0.1928(4) 0.0143(6) 0.0393(18) Uani 1 1 d . . .
C9 C 0.2055(4) 0.2071(4) 0.0037(5) 0.042(2) Uani 1 1 d . . .
C10 C 0.1872(4) 0.2661(6) 0.0046(6) 0.055(3) Uani 1 1 d . . .
H10 H 0.1450 0.2745 0.0032 0.066 Uiso 1 1 calc R . .
C11 C 0.2274(4) 0.3145(4) 0.0073(6) 0.046(2) Uiso 1 1 d . . .
O1 O 0.2861(4) 0.1337(4) 0.0168(7) 0.096(3) Uani 1 1 d D . .
C12 C 0.3494(5) 0.1127(4) -0.0129(9) 0.089 Uiso 1 1 d D . .
C13 C 0.3754(16) 0.1462(10) -0.0936(16) 0.089 Uiso 0.467(16) 1 d PD . .
C14 C 0.3499(13) 0.0493(7) 0.0274(16) 0.089 Uiso 0.467(16) 1 d PD . .
C15 C 0.3183(13) 0.0030(7) -0.033(2) 0.089 Uiso 0.467(16) 1 d PD . .
O2 O 0.2139(3) 0.3712(4) -0.0005(7) 0.079(3) Uani 1 1 d D . .
C16 C 0.1460(4) 0.3853(6) 0.0078(8) 0.096(4) Uiso 1 1 d D . .
C17 C 0.1300(13) 0.4476(11) -0.032(3) 0.107 Uiso 0.44(2) 1 d PD . .
C18 C 0.1274(7) 0.3864(7) 0.1061(9) 0.107 Uiso 1 1 d D . .
C19 C 0.1745(13) 0.4237(15) 0.1585(14) 0.102 Uiso 0.44(2) 1 d PD . .
C20 C 0.1563(5) 0.1572(5) 0.0012(7) 0.053(3) Uani 1 1 d . . .
C21 C 0.1132(5) 0.1583(5) -0.0647(7) 0.061(3) Uani 1 1 d . . .
H21 H 0.1133 0.1890 -0.1083 0.073 Uiso 1 1 calc R . .
C22 C 0.0687(5) 0.1116(5) -0.0646(6) 0.053(3) Uani 1 1 d . . .
H22 H 0.0363 0.1133 -0.1056 0.063 Uiso 1 1 calc R K .
N2 N 0.0714(3) 0.0684(3) -0.0117(6) 0.0423(17) Uani 1 1 d . . .
C23 C 0.1133(4) 0.0657(4) 0.0551(7) 0.051(2) Uani 1 1 d . . .
H23 H 0.1113 0.0339 0.0969 0.061 Uiso 1 1 calc R . .
C24 C 0.1604(5) 0.1110(5) 0.0617(8) 0.056(3) Uiso 1 1 d . . .
H24 H 0.1917 0.1091 0.1043 0.067 Uiso 1 1 calc R . .
N3 N 0.4330(3) 0.4293(2) 0.5148(4) 0.0236(12) Uani 1 1 d . . .
C27 C 0.3890(3) 0.4285(4) 0.5794(6) 0.038(2) Uani 1 1 d . . .
H27 H 0.3895 0.4576 0.6253 0.046 Uiso 1 1 calc R . .
C28 C 0.3430(4) 0.3836(5) 0.5760(6) 0.053(3) Uani 1 1 d . . .
H28 H 0.3114 0.3830 0.6182 0.064 Uiso 1 1 calc R . .
C29 C 0.3449(4) 0.3399(4) 0.5089(6) 0.043(2) Uani 1 1 d . . .
C30 C 0.3910(4) 0.3438(4) 0.4509(6) 0.044(2) Uani 1 1 d . . .
H30 H 0.3933 0.3148 0.4050 0.053 Uiso 1 1 calc R . .
C31 C 0.4332(3) 0.3865(3) 0.4555(5) 0.0307(16) Uani 1 1 d . . .
H31 H 0.4651 0.3861 0.4138 0.037 Uiso 1 1 calc R . .
C32 C 0.2957(2) 0.2943(2) 0.5066(5) 0.0546(11) Uani 1 1 d G . .
C33 C 0.30882(19) 0.2331(2) 0.4958(5) 0.0546(11) Uani 1 1 d G . .
C34 C 0.2621(2) 0.1911(2) 0.4898(5) 0.0546(11) Uani 1 1 d G . .
H34 H 0.2710 0.1493 0.4824 0.066 Uiso 1 1 calc R . .
C35 C 0.2021(2) 0.2103(2) 0.4946(5) 0.0546(11) Uani 1 1 d G . .
C36 C 0.18899(19) 0.2714(2) 0.5055(5) 0.0546(11) Uani 1 1 d G . .
C37 C 0.2358(2) 0.3134(2) 0.5115(5) 0.0546(11) Uani 1 1 d G . .
H37 H 0.2268 0.3552 0.5189 0.066 Uiso 1 1 calc R . .
O3 O 0.3663(3) 0.2164(3) 0.4880(6) 0.067(2) Uani 1 1 d D . .
C38 C 0.3861(7) 0.1524(6) 0.5186(11) 0.129(6) Uiso 1 1 d D . .
H38 H 0.3621 0.1260 0.4781 0.154 Uiso 1 1 calc R . .
C39 C 0.3773(8) 0.1193(8) 0.6062(10) 0.111(5) Uiso 1 1 d D . .
H39A H 0.4157 0.1010 0.6244 0.166 Uiso 1 1 calc R . .
H39B H 0.3467 0.0874 0.5992 0.166 Uiso 1 1 calc R . .
H39C H 0.3637 0.1482 0.6508 0.166 Uiso 1 1 calc R . .
C40 C 0.4508(7) 0.1421(8) 0.4843(11) 0.126 Uiso 1 1 d D . .
H40A H 0.4671 0.1020 0.5014 0.151 Uiso 1 1 calc R . .
H40B H 0.4537 0.1473 0.4200 0.151 Uiso 1 1 calc R . .
C41 C 0.4810(9) 0.1944(8) 0.5346(14) 0.126 Uiso 1 1 d D . .
H41A H 0.4554 0.2305 0.5311 0.189 Uiso 1 1 calc R . .
H41B H 0.5207 0.2031 0.5086 0.189 Uiso 1 1 calc R . .
H41C H 0.4863 0.1827 0.5960 0.189 Uiso 1 1 calc R . .
O4 O 0.1284(4) 0.2903(4) 0.5024(9) 0.101(4) Uani 1 1 d D . .
C42 C 0.1094(6) 0.3551(5) 0.4857(9) 0.099(4) Uiso 1 1 d D . .
H42 H 0.1335 0.3866 0.5175 0.118 Uiso 1 1 calc R . .
C43 C 0.1221(7) 0.3503(8) 0.3878(8) 0.097(5) Uiso 1 1 d D . .
H43A H 0.1280 0.3061 0.3812 0.117 Uiso 1 1 calc R . .
H43B H 0.1635 0.3675 0.3846 0.117 Uiso 1 1 calc R . .
C44 C 0.0972(8) 0.3671(8) 0.2972(9) 0.109 Uiso 1 1 d D . .
H44A H 0.0529 0.3681 0.2993 0.164 Uiso 1 1 calc R . .
H44B H 0.1104 0.3369 0.2542 0.164 Uiso 1 1 calc R . .
H44C H 0.1125 0.4071 0.2802 0.164 Uiso 1 1 calc R . .
C45 C 0.0438(6) 0.3473(7) 0.5170(11) 0.098(4) Uiso 1 1 d D . .
H45A H 0.0283 0.3079 0.4976 0.146 Uiso 1 1 calc R . .
H45B H 0.0186 0.3797 0.4924 0.146 Uiso 1 1 calc R . .
H45C H 0.0425 0.3494 0.5811 0.146 Uiso 1 1 calc R . .
C46 C 0.1516(2) 0.1624(2) 0.4895(4) 0.049(2) Uani 1 1 d G . .
C47 C 0.1041(3) 0.1620(2) 0.5492(4) 0.053(3) Uani 1 1 d G . .
H47 H 0.1011 0.1931 0.5921 0.063 Uiso 1 1 calc R . .
C48 C 0.0609(2) 0.1162(3) 0.5461(4) 0.056(3) Uani 1 1 d G . .
H48 H 0.0284 0.1160 0.5869 0.067 Uiso 1 1 calc R . .
N4 N 0.0653(2) 0.0708(2) 0.4834(4) 0.050(2) Uani 1 1 d G . .
C49 C 0.1128(3) 0.0712(3) 0.4237(4) 0.066(3) Uani 1 1 d G . .
H49 H 0.1158 0.0402 0.3808 0.080 Uiso 1 1 calc R . .
C50 C 0.1560(3) 0.1170(3) 0.4267(4) 0.053(2) Uani 1 1 d G . .
H50 H 0.1885 0.1173 0.3859 0.064 Uiso 1 1 calc R . .
C51 C 0.5755(6) 0.3051(6) 0.2672(10) 0.081(3) Uani 1 1 d . . .
H51 H 0.5759 0.3504 0.2704 0.097 Uiso 1 1 calc R . .
Cl1 Cl 0.54038(16) 0.27700(18) 0.3658(3) 0.0914(12) Uani 1 1 d . . .
Cl2 Cl 0.53162(19) 0.28395(17) 0.1754(3) 0.0952(11) Uani 1 1 d . . .
Cl3 Cl 0.64718(14) 0.28152(15) 0.2636(3) 0.0813(9) Uani 1 1 d . . .
C52 C 0.6960(8) 0.4303(7) 0.7867(12) 0.103(6) Uani 1 1 d . . .
H52 H 0.6510 0.4330 0.7934 0.123 Uiso 1 1 calc R . .
Cl4 Cl 0.7215(2) 0.4589(2) 0.8741(4) 0.1236(17) Uani 1 1 d . . .
Cl5 Cl 0.7100(3) 0.3514(2) 0.7708(4) 0.1299(17) Uani 1 1 d . . .
Cl6 Cl 0.7105(3) 0.4664(3) 0.6854(4) 0.156(3) Uani 1 1 d . . .
C54 C 0.0768(7) 0.1907(8) 0.2394(10) 0.100(5) Uani 1 1 d . . .
H54 H 0.0783 0.1454 0.2358 0.119 Uiso 1 1 calc R . .
Cl7 Cl 0.0412(2) 0.2247(2) 0.1403(4) 0.1196(16) Uani 1 1 d . . .
Cl8 Cl 0.0311(2) 0.2170(2) 0.3340(4) 0.1205(16) Uani 1 1 d . . .
Cl9 Cl 0.14637(19) 0.2210(2) 0.2442(3) 0.1037(12) Uani 1 1 d . . .
C13A C 0.3552(14) 0.1297(14) -0.114(2) 0.089 Uiso 0.533(16) 1 d P K 2
C14A C 0.3482(7) 0.0434(5) -0.0315(14) 0.089 Uiso 0.533(16) 1 d PD K 2
C15A C 0.4055(10) 0.0133(8) 0.0063(18) 0.089 Uiso 0.533(16) 1 d PD K 2
C17A C 0.1567(16) 0.4519(8) -0.021(2) 0.107 Uiso 0.56(2) 1 d PD K 2
C19A C 0.1068(14) 0.4533(9) 0.098(2) 0.107 Uiso 0.56(2) 1 d PD K 2
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
N1 Zn1 N1 178.3(4) . 2_665
N1 Zn1 N1 89.988(6) . 4_565
N1 Zn1 N1 89.989(6) 2_665 4_565
N1 Zn1 N1 89.986(6) . 3_655
N1 Zn1 N1 89.987(7) 2_665 3_655
N1 Zn1 N1 178.3(4) 4_565 3_655
N1 Zn1 F1 90.85(19) . .
N1 Zn1 F1 90.84(19) 2_665 .
N1 Zn1 F1 90.84(19) 4_565 .
N1 Zn1 F1 90.84(19) 3_655 .
N1 Zn1 F6 89.15(19) . .
N1 Zn1 F6 89.16(19) 2_665 .
N1 Zn1 F6 89.16(19) 4_565 .
N1 Zn1 F6 89.16(19) 3_655 .
F1 Zn1 F6 180.000(1) . .
F3 Zn2 F4 180.000(3) . .
F3 Zn2 N3 87.95(18) . 2_665
F4 Zn2 N3 92.05(18) . 2_665
F3 Zn2 N3 87.95(17) . 4_565
F4 Zn2 N3 92.05(17) . 4_565
N3 Zn2 N3 89.929(13) 2_665 4_565
F3 Zn2 N3 87.95(17) . 3_655
F4 Zn2 N3 92.05(17) . 3_655
N3 Zn2 N3 89.927(14) 2_665 3_655
N3 Zn2 N3 175.9(3) 4_565 3_655
F3 Zn2 N3 87.95(18) . .
F4 Zn2 N3 92.05(18) . .
N3 Zn2 N3 175.9(3) 2_665 .
N3 Zn2 N3 89.927(14) 4_565 .
N3 Zn2 N3 89.925(14) 3_655 .
F9 Zn3 F12 180.0 . 1_554
F9 Zn3 N2 91.1(2) . 3
F12 Zn3 N2 88.9(2) 1_554 3
F9 Zn3 N2 91.1(2) . .
F12 Zn3 N2 88.9(2) 1_554 .
N2 Zn3 N2 89.983(9) 3 .
F9 Zn3 N2 91.1(2) . 2
F12 Zn3 N2 88.9(2) 1_554 2
N2 Zn3 N2 89.979(9) 3 2
N2 Zn3 N2 177.8(5) . 2
F9 Zn3 N2 91.1(2) . 4
F12 Zn3 N2 88.9(2) 1_554 4
N2 Zn3 N2 177.8(5) 3 4
N2 Zn3 N2 89.977(9) . 4
N2 Zn3 N2 89.978(9) 2 4
F7 Zn4 F10 180.000(2) . .
F7 Zn4 N4 87.4(4) . 3
F10 Zn4 N4 92.6(4) . 3
F7 Zn4 N4 87.4(5) . 4
F10 Zn4 N4 92.6(5) . 4
N4 Zn4 N4 174.7(7) 3 4
F7 Zn4 N4 87.4(6) . 2
F10 Zn4 N4 92.6(6) . 2
N4 Zn4 N4 89.88(18) 3 2
N4 Zn4 N4 89.9(2) 4 2
F7 Zn4 N4 87.35(19) . .
F10 Zn4 N4 92.65(19) . .
N4 Zn4 N4 89.88(19) 3 .
N4 Zn4 N4 89.9(2) 4 .
N4 Zn4 N4 174.7(7) 2 .
F2 Si1 F2 178.9(7) 2_665 .
F2 Si1 F2 89.997(8) 2_665 3_655
F2 Si1 F2 89.992(8) . 3_655
F2 Si1 F2 89.995(8) 2_665 4_565
F2 Si1 F2 89.995(9) . 4_565
F2 Si1 F2 178.9(7) 3_655 4_565
F2 Si1 F3 90.6(3) 2_665 .
F2 Si1 F3 90.6(3) . .
F2 Si1 F3 90.6(3) 3_655 .
F2 Si1 F3 90.6(3) 4_565 .
F2 Si1 F1 89.4(3) 2_665 .
F2 Si1 F1 89.4(3) . .
F2 Si1 F1 89.4(3) 3_655 .
F2 Si1 F1 89.4(3) 4_565 .
F3 Si1 F1 180.000(3) . .
Si1 F1 Zn1 180.000(1) . .
Si1 F3 Zn2 180.000(1) . .
F4 Si2 F5 91.7(5) . 3_655
F4 Si2 F5 91.7(5) . 4_565
F5 Si2 F5 176.6(9) 3_655 4_565
F4 Si2 F5 91.7(5) . .
F5 Si2 F5 89.95(3) 3_655 .
F5 Si2 F5 89.95(3) 4_565 .
F4 Si2 F5 91.7(5) . 2_665
F5 Si2 F5 89.95(3) 3_655 2_665
F5 Si2 F5 89.95(3) 4_565 2_665
F5 Si2 F5 176.6(9) . 2_665
F4 Si2 F6 180.0 . 1_556
F5 Si2 F6 88.3(4) 3_655 1_556
F5 Si2 F6 88.3(4) 4_565 1_556
F5 Si2 F6 88.3(4) . 1_556
F5 Si2 F6 88.3(4) 2_665 1_556
Si2 F4 Zn2 180.000(1) . .
Si2 F6 Zn1 180.0 1_554 .
F8 Si3 F8 90.001(2) 3 2
F8 Si3 F8 90.001(2) 3 .
F8 Si3 F8 179.7(7) 2 .
F8 Si3 F8 179.7(7) 3 4
F8 Si3 F8 89.998(3) 2 4
F8 Si3 F8 89.998(2) . 4
F8 Si3 F7 90.1(4) 3 .
F8 Si3 F7 90.1(4) 2 .
F8 Si3 F7 90.1(4) . .
F8 Si3 F7 90.1(4) 4 .
F8 Si3 F9 89.9(4) 3 .
F8 Si3 F9 89.9(4) 2 .
F8 Si3 F9 89.9(4) . .
F8 Si3 F9 89.9(4) 4 .
F7 Si3 F9 180.000(1) . .
Si3 F7 Zn4 180.0 . .
Si3 F9 Zn3 180.0 . .
F11 Si4 F11 89.98(3) . 3
F11 Si4 F11 177.9(12) . 2
F11 Si4 F11 89.98(2) 3 2
F11 Si4 F11 89.98(2) . 4
F11 Si4 F11 177.9(12) 3 4
F11 Si4 F11 89.98(3) 2 4
F11 Si4 F12 91.1(6) . .
F11 Si4 F12 91.1(6) 3 .
F11 Si4 F12 91.1(6) 2 .
F11 Si4 F12 91.1(6) 4 .
F11 Si4 F10 88.9(6) . .
F11 Si4 F10 88.9(6) 3 .
F11 Si4 F10 88.9(6) 2 .
F11 Si4 F10 88.9(6) 4 .
F12 Si4 F10 180.000(3) . .
Si4 F10 Zn4 180.000(1) . .
Si4 F12 Zn3 180.0 . 1_556
C5 N1 C1 114.9(6) . .
C5 N1 Zn1 120.7(5) . .
C1 N1 Zn1 123.8(5) . .
C2 C1 N1 123.0(8) . .
C2 C1 H1 118.4 . .
N1 C1 H1 118.6 . .
C1 C2 C3 122.8(8) . .
C1 C2 H2 118.6 . .
C3 C2 H2 118.6 . .
C6 C3 C2 123.6(8) . .
C6 C3 C4 122.7(8) . .
C2 C3 C4 113.7(7) . .
C5 C4 C3 121.8(7) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
N1 C5 C4 122.8(7) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.5 . .
C3 C6 C7 120.0(8) . .
C3 C6 C11 123.1(9) . .
C7 C6 C11 116.6(7) . .
C8 C7 C6 121.2(8) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 120.3(8) . .
C7 C8 O1 117.3(8) . .
C9 C8 O1 122.3(8) . .
C10 C9 C8 120.3(8) . .
C10 C9 C20 118.2(9) . .
C8 C9 C20 121.2(8) . .
C9 C10 C11 123.1(9) . .
C9 C10 H10 118.4 . .
C11 C10 H10 118.5 . .
O2 C11 C10 126.5(9) . .
O2 C11 C6 115.2(8) . .
C10 C11 C6 118.0(9) . .
C8 O1 C12 124.9(9) . .
C14 C12 O1 99.5(14) . .
C14 C12 C13 139.1(16) . .
O1 C12 C13 115.2(15) . .
C14 C12 C14A 34.3(11) . .
O1 C12 C14A 109.5(7) . .
C13 C12 C14A 109.3(8) . .
C14 C12 C13A 127.3(17) . .
O1 C12 C13A 106.6(13) . .
C14A C12 C13A 93.2(15) . .
C12 C14 C15 111.1(10) . .
C11 O2 C16 114.4(7) . .
O2 C16 C17 111.7(12) . .
O2 C16 C17A 91.1(14) . .
O2 C16 C18 109.9(10) . .
C17 C16 C18 108(2) . .
C17A C16 C18 107.1(17) . .
C19 C18 C16 109.3(9) . .
C19A C18 C16 91.0(15) . .
C24 C20 C21 122.9(9) . .
C24 C20 C9 117.7(9) . .
C21 C20 C9 119.2(8) . .
C20 C21 C22 117.5(8) . .
C20 C21 H21 121.4 . .
C22 C21 H21 121.2 . .
N2 C22 C21 121.3(8) . .
N2 C22 H22 119.3 . .
C21 C22 H22 119.5 . .
C22 N2 C23 122.9(8) . .
C22 N2 Zn3 120.3(7) . .
C23 N2 Zn3 116.1(6) . .
N2 C23 C24 120.3(9) . .
N2 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C20 C24 C23 114.7(10) . .
C20 C24 H24 122.7 . .
C23 C24 H24 122.6 . .
C31 N3 C27 119.1(6) . .
C31 N3 Zn2 123.0(5) . .
C27 N3 Zn2 117.8(5) . .
N3 C27 C28 119.0(8) . .
N3 C27 H27 120.5 . .
C28 C27 H27 120.6 . .
C29 C28 C27 118.9(7) . .
C29 C28 H28 120.7 . .
C27 C28 H28 120.4 . .
C30 C29 C28 117.2(7) . .
C30 C29 C32 125.4(8) . .
C28 C29 C32 117.4(6) . .
C31 C30 C29 122.5(8) . .
C31 C30 H30 118.7 . .
C29 C30 H30 118.8 . .
N3 C31 C30 123.2(7) . .
N3 C31 H31 118.3 . .
C30 C31 H31 118.5 . .
C33 C32 C37 120.0 . .
C33 C32 C29 120.6(5) . .
C37 C32 C29 119.3(5) . .
O3 C33 C34 121.2(4) . .
O3 C33 C32 118.7(4) . .
C34 C33 C32 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 C46 121.4(4) . .
C34 C35 C46 118.6(4) . .
C37 C36 C35 120.0 . .
C37 C36 O4 120.8(5) . .
C35 C36 O4 119.0(5) . .
C36 C37 C32 120.0 . .
C36 C37 H37 120.0 . .
C32 C37 H37 120.0 . .
C33 O3 C38 119.7(8) . .
C39 C38 C40 110.1(8) . .
C39 C38 O3 131.3(13) . .
C40 C38 O3 107.1(12) . .
C39 C38 H38 101.3 . .
C40 C38 H38 100.9 . .
O3 C38 H38 101.3 . .
C38 C39 H39A 109.6 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.3 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C38 97.0(14) . .
C41 C40 H40A 111.9 . .
C38 C40 H40A 112.1 . .
C41 C40 H40B 112.7 . .
C38 C40 H40B 112.9 . .
H40A C40 H40B 109.9 . .
C40 C41 H41A 109.2 . .
C40 C41 H41B 109.3 . .
H41A C41 H41B 109.4 . .
C40 C41 H41C 110.0 . .
H41A C41 H41C 109.4 . .
H41B C41 H41C 109.4 . .
C36 O4 C42 123.5(8) . .
O4 C42 C43 92.8(10) . .
O4 C42 C45 95.9(10) . .
C43 C42 C45 118.2(14) . .
O4 C42 H42 115.3 . .
C43 C42 H42 115.2 . .
C45 C42 H42 115.3 . .
C42 C43 C44 143.3(14) . .
C42 C43 H43A 100.9 . .
C44 C43 H43A 101.3 . .
C42 C43 H43B 101.1 . .
C44 C43 H43B 101.2 . .
H43A C43 H43B 104.4 . .
C43 C44 H44A 109.8 . .
C43 C44 H44B 109.0 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 C50 120.0 . .
C47 C46 C35 121.2(4) . .
C50 C46 C35 118.7(4) . .
C46 C47 C48 120.0 . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
N4 C48 C47 120.0 . .
N4 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C48 N4 C49 120.0 . .
C48 N4 Zn4 116.8(3) . .
C49 N4 Zn4 123.1(3) . .
C50 C49 N4 120.0 . .
C50 C49 H49 120.0 . .
N4 C49 H49 120.0 . .
C49 C50 C46 120.0 . .
C49 C50 H50 120.0 . .
C46 C50 H50 120.0 . .
Cl3 C51 Cl2 114.3(9) . .
Cl3 C51 Cl1 109.2(7) . .
Cl2 C51 Cl1 109.6(7) . .
Cl3 C51 H51 107.9 . .
Cl2 C51 H51 107.9 . .
Cl1 C51 H51 107.9 . .
Cl4 C52 Cl6 119.6(10) . .
Cl4 C52 Cl5 116.3(10) . .
Cl6 C52 Cl5 106.8(9) . .
Cl4 C52 H52 104.1 . .
Cl6 C52 H52 104.1 . .
Cl5 C52 H52 104.1 . .
Cl9 C54 Cl8 109.8(10) . .
Cl9 C54 Cl7 105.1(7) . .
Cl8 C54 Cl7 106.1(9) . .
Cl9 C54 H54 111.8 . .
Cl8 C54 H54 111.8 . .
Cl7 C54 H54 111.9 . .
C15A C14A C12 109.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.090(5) .
Zn1 N1 2.090(5) 2_665
Zn1 N1 2.090(5) 4_565
Zn1 N1 2.090(5) 3_655
Zn1 F1 2.101(8) .
Zn1 F6 2.123(9) .
Zn2 F3 2.126(10) .
Zn2 F4 2.148(10) .
Zn2 N3 2.151(5) 2_665
Zn2 N3 2.151(5) 4_565
Zn2 N3 2.151(5) 3_655
Zn2 N3 2.151(5) .
Zn3 F9 2.056(11) .
Zn3 F12 2.065(12) 1_554
Zn3 N2 2.182(6) 3
Zn3 N2 2.182(6) .
Zn3 N2 2.182(6) 2
Zn3 N2 2.182(6) 4
Zn4 F7 2.056(10) .
Zn4 F10 2.107(10) .
Zn4 N4 2.128(4) 3
Zn4 N4 2.128(4) 4
Zn4 N4 2.128(4) 2
Zn4 N4 2.128(4) .
Si1 F2 1.648(5) 2_665
Si1 F2 1.648(5) .
Si1 F2 1.648(5) 3_655
Si1 F2 1.648(5) 4_565
Si1 F3 1.693(11) .
Si1 F1 1.699(9) .
Si2 F4 1.651(11) .
Si2 F5 1.663(8) 3_655
Si2 F5 1.663(8) 4_565
Si2 F5 1.663(8) .
Si2 F5 1.663(8) 2_665
Si2 F6 1.731(10) 1_556
F6 Si2 1.731(10) 1_554
Si3 F8 1.649(6) 3
Si3 F8 1.649(6) 2
Si3 F8 1.649(6) .
Si3 F8 1.649(6) 4
Si3 F7 1.751(12) .
Si3 F9 1.754(12) .
Si4 F11 1.619(11) .
Si4 F11 1.619(11) 3
Si4 F11 1.619(11) 2
Si4 F11 1.619(11) 4
Si4 F12 1.737(14) .
Si4 F10 1.746(12) .
F12 Zn3 2.066(12) 1_556
N1 C5 1.358(10) .
N1 C1 1.390(10) .
C1 C2 1.347(12) .
C1 H1 0.9500 .
C2 C3 1.404(12) .
C2 H2 0.9500 .
C3 C6 1.397(11) .
C3 C4 1.410(11) .
C4 C5 1.392(11) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.455(13) .
C6 C11 1.450(13) .
C7 C8 1.367(11) .
C7 H7 0.9500 .
C8 C9 1.376(13) .
C8 O1 1.380(12) .
C9 C10 1.362(15) .
C9 C20 1.546(12) .
C10 C11 1.389(13) .
C10 H10 0.9500 .
C11 O2 1.291(12) .
O1 C12 1.540(9) .
C12 C14 1.528(10) .
C12 C13 1.548(10) .
C12 C14A 1.554(9) .
C12 C13A 1.59(4) .
C14 C15 1.543(10) .
O2 C16 1.536(9) .
C16 C17 1.547(10) .
C16 C17A 1.551(10) .
C16 C18 1.556(9) .
C18 C19 1.548(10) .
C18 C19A 1.550(10) .
C20 C24 1.379(14) .
C20 C21 1.387(14) .
C21 C22 1.423(15) .
C21 H21 0.9500 .
C22 N2 1.251(12) .
C22 H22 0.9500 .
N2 C23 1.378(11) .
C23 C24 1.446(14) .
C23 H23 0.9500 .
C24 H24 0.9500 .
N3 C31 1.307(10) .
N3 C27 1.384(9) .
C27 C28 1.420(11) .
C27 H27 0.9500 .
C28 C29 1.406(13) .
C28 H28 0.9500 .
C29 C30 1.352(11) .
C29 C32 1.483(8) .
C30 C31 1.328(12) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 O3 1.326(8) .
C33 C34 1.3900 .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 C36 1.3900 .
C35 C46 1.537(5) .
C36 C37 1.3900 .
C36 O4 1.401(10) .
C37 H37 0.9500 .
O3 C38 1.550(9) .
C38 C39 1.536(9) .
C38 C40 1.538(9) .
C38 H38 1.0000 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.538(9) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9805 .
C41 H41B 0.9805 .
C41 H41C 0.9805 .
O4 C42 1.512(9) .
C42 C43 1.524(9) .
C42 C45 1.535(9) .
C42 H42 1.0000 .
C43 C44 1.535(9) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9802 .
C45 H45B 0.9802 .
C45 H45C 0.9802 .
C46 C47 1.3900 .
C46 C50 1.3900 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 N4 1.3900 .
C48 H48 0.9500 .
N4 C49 1.3900 .
C49 C50 1.3900 .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 Cl3 1.666(13) .
C51 Cl2 1.767(15) .
C51 Cl1 1.803(14) .
C51 H51 1.0000 .
C52 Cl4 1.58(2) .
C52 Cl6 1.770(16) .
C52 Cl5 1.785(16) .
C52 H52 1.0000 .
C54 Cl9 1.676(14) .
C54 Cl8 1.856(18) .
C54 Cl7 1.863(15) .
C54 H54 1.0000 .
C14A C15A 1.541(10) .
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 -0.011 0.496 -0.001 3524.3 364.8
