#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:40 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180196 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/92/7109258.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_7109258
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         'C52 H64 F6 N4 O4 Si Zn, 2(C H Cl3)'
_chemical_formula_sum            'C54 H66 Cl6 F6 N4 O4 Si Zn'
_chemical_formula_weight         1255.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 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                   22.0927(4)
_cell_length_b                   22.0927(4)
_cell_length_c                   15.2503(5)
_cell_measurement_reflns_used    9673
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.46
_cell_volume                     7443.5(3)
_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 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61327
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.9468
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         9864
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0998P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.1964
_reflns_number_gt                5517
_reflns_number_total             9864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41140k.txt
_cod_data_source_block           e2503a
_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      I4
_cod_database_code               7109258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
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 1.0000 1.0000 0.41515(6) 0.0147(2) Uani 1 4 d S . 1
Zn2 Zn 1.0000 1.0000 -0.08264(6) 0.0133(2) Uani 1 4 d S . 1
Si1 Si 1.0000 1.0000 -0.3350(3) 0.0191(3) Uani 1 4 d S . 1
Si2 Si 1.0000 1.0000 0.1651(3) 0.0162(3) Uani 1 4 d S . 1
F1 F 1.0000 1.0000 -0.2180(5) 0.0276(16) Uani 1 4 d S A 1
F2 F 0.9932(2) 0.92552(11) -0.3380(4) 0.0881(13) Uani 1 1 d . B 1
F3 F 1.0000 1.0000 0.5580(4) 0.0270(17) Uani 1 4 d S . 1
F4 F 1.0000 1.0000 0.0527(5) 0.0288(17) Uani 1 4 d S C 1
F5 F 0.92592(9) 1.01508(12) 0.1665(3) 0.0454(6) Uani 1 1 d . D 1
F6 F 1.0000 1.0000 0.2765(4) 0.0263(16) Uani 1 4 d S E 1
N1 N 0.9320(2) 0.93261(18) 0.4115(3) 0.0232(10) Uani 1 1 d . F 1
C1 C 0.8870(3) 0.9331(2) 0.3557(4) 0.0271(13) Uani 1 1 d . F 1
H1 H 0.8866 0.9646 0.3132 0.032 Uiso 1 1 calc R F 1
C2 C 0.8399(2) 0.8916(3) 0.3531(4) 0.0297(14) Uani 1 1 d . F 1
H2 H 0.8086 0.8952 0.3108 0.036 Uiso 1 1 calc R F 1
C3 C 0.8396(2) 0.8443(3) 0.4143(5) 0.0311(13) Uani 1 1 d . F 1
C4 C 0.8902(2) 0.8424(2) 0.4767(5) 0.0297(13) Uani 1 1 d . F 1
H4 H 0.8934 0.8117 0.5201 0.036 Uiso 1 1 calc R F 1
C5 C 0.9313(3) 0.8861(3) 0.4688(4) 0.0315(14) Uani 1 1 d . F 1
H5 H 0.9643 0.8844 0.5087 0.038 Uiso 1 1 calc R F 1
C6 C 0.7933(3) 0.7969(2) 0.4173(5) 0.0306(13) Uani 1 1 d . F 1
C7 C 0.7320(3) 0.8077(3) 0.4266(8) 0.071(3) Uani 1 1 d . F 1
C8 C 0.6915(3) 0.7637(3) 0.4231(7) 0.061(2) Uani 1 1 d . F 1
H8 H 0.6498 0.7744 0.4230 0.073 Uiso 1 1 calc R F 1
C9 C 0.7063(2) 0.7042(2) 0.4195(5) 0.0298(12) Uani 1 1 d . F 1
C10 C 0.7679(3) 0.6883(3) 0.4189(7) 0.0475(17) Uani 1 1 d . F 1
C11 C 0.8115(3) 0.7368(3) 0.4175(7) 0.0482(18) Uani 1 1 d . F 1
H11 H 0.8535 0.7275 0.4168 0.058 Uiso 1 1 calc R F 1
C12 C 0.6586(2) 0.6560(2) 0.4185(5) 0.0273(11) Uani 1 1 d . F 1
C13 C 1.1100(3) 0.8429(3) -0.0220(5) 0.0413(17) Uani 1 1 d . G 1
H13 H 1.1072 0.8112 0.0199 0.050 Uiso 1 1 calc R G 1
C14 C 1.0680(3) 0.8879(3) -0.0201(4) 0.0314(14) Uani 1 1 d . G 1
H14 H 1.0382 0.8888 0.0249 0.038 Uiso 1 1 calc R G 1
N2 N 1.06896(17) 0.93241(16) -0.0841(3) 0.0177(8) Uani 1 1 d . G 1
C15 C 1.1118(3) 0.9322(3) -0.1457(4) 0.0296(12) Uani 1 1 d . G 1
H15 H 1.1138 0.9627 -0.1894 0.035 Uiso 1 1 calc R G 1
C16 C 1.1550(3) 0.8834(3) -0.1428(5) 0.0414(18) Uani 1 1 d . G 1
H16 H 1.1846 0.8813 -0.1880 0.050 Uiso 1 1 calc R G 1
O1 O 0.7189(2) 0.8696(2) 0.4401(5) 0.099(3) Uani 1 1 d . F 1
C17 C 0.6591(4) 0.8846(3) 0.4704(5) 0.074(2) Uiso 1 1 d D F 1
H17A H 0.6489 0.8606 0.5232 0.089 Uiso 1 1 calc R F 1
H17B H 0.6288 0.8755 0.4243 0.089 Uiso 1 1 calc R F 1
C18 C 0.6584(5) 0.9532(4) 0.4925(6) 0.104(3) Uiso 1 1 d D F 1
C19 C 0.5903(8) 0.9683(10) 0.5161(15) 0.161(7) Uiso 0.826(13) 1 d PD F 1
C20 C 0.5960(15) 0.9580(16) 0.6194(18) 0.250(13) Uiso 0.826(13) 1 d PD F 1
C21 C 0.6551(8) 0.9857(8) 0.3993(9) 0.134(6) Uiso 0.826(13) 1 d PD F 1
C24A C 0.8168(5) 0.5094(4) 0.4068(6) 0.054(2) Uiso 0.826(13) 1 d PD F 1
C26A C 0.9243(10) 0.5486(15) 0.393(2) 2.0(6) Uiso 0.826(13) 1 d PD F 1
C25A C 0.9107(7) 0.5347(12) 0.4906(16) 0.198(12) Uiso 0.826(13) 1 d PD F 1
O2 O 0.7834(2) 0.6324(2) 0.4405(5) 0.092(2) Uani 1 1 d . . .
C22 C 0.8447(4) 0.6166(4) 0.4623(6) 0.080(2) Uiso 1 1 d D F .
H22A H 0.8597 0.6419 0.5113 0.096 Uiso 1 1 calc R . .
H22B H 0.8716 0.6223 0.4111 0.096 Uiso 1 1 calc R . .
C23 C 0.8421(4) 0.5463(4) 0.4904(6) 0.094(3) Uiso 1 1 d D . .
C27 C 0.6949(3) 0.4219(3) 0.6720(7) 0.0737(17) Uani 1 1 d . . .
H27 H 0.6497 0.4250 0.6745 0.088 Uiso 1 1 calc R . .
Cl1 Cl 0.72031(14) 0.45789(14) 0.5682(2) 0.1017(10) Uani 1 1 d . . .
Cl2 Cl 0.72146(13) 0.45280(13) 0.7592(2) 0.0904(8) Uani 1 1 d . . .
Cl3 Cl 0.71370(9) 0.34383(8) 0.6639(3) 0.0933(5) Uani 1 1 d . . .
C21A C 0.7124(14) 0.9929(16) 0.468(3) 0.067(12) Uiso 0.174(13) 1 d PD F 2
C19A C 0.6078(13) 0.9696(14) 0.5578(19) 0.044(8) Uiso 0.174(13) 1 d PD F 2
C20A C 0.602(3) 0.938(3) 0.648(3) 0.103(18) Uiso 0.174(13) 1 d PD F 2
C24 C 0.799(3) 0.515(4) 0.423(4) 0.11(3) Uiso 0.174(13) 1 d PD F 2
C25 C 0.9063(15) 0.526(2) 0.517(5) 0.095 Uiso 0.174(13) 1 d PD F 2
C26 C 0.888(2) 0.461(2) 0.492(3) 0.095 Uiso 0.174(13) 1 d PD F 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
F6 Zn1 N1 88.47(14) . 2_775
F6 Zn1 N1 88.47(14) . 3_755
N1 Zn1 N1 89.961(9) 2_775 3_755
F6 Zn1 N1 88.47(14) . .
N1 Zn1 N1 176.9(3) 2_775 .
N1 Zn1 N1 89.956(9) 3_755 .
F6 Zn1 N1 88.47(14) . 4_575
N1 Zn1 N1 89.960(8) 2_775 4_575
N1 Zn1 N1 176.9(3) 3_755 4_575
N1 Zn1 N1 89.960(9) . 4_575
F6 Zn1 F3 180.000(2) . .
N1 Zn1 F3 91.53(14) 2_775 .
N1 Zn1 F3 91.53(14) 3_755 .
N1 Zn1 F3 91.53(14) . .
N1 Zn1 F3 91.53(14) 4_575 .
F1 Zn2 F4 180.000(3) . .
F1 Zn2 N2 89.41(14) . 3_755
F4 Zn2 N2 90.59(14) . 3_755
F1 Zn2 N2 89.41(14) . 2_775
F4 Zn2 N2 90.59(14) . 2_775
N2 Zn2 N2 89.995(3) 3_755 2_775
F1 Zn2 N2 89.41(14) . 4_575
F4 Zn2 N2 90.59(14) . 4_575
N2 Zn2 N2 178.8(3) 3_755 4_575
N2 Zn2 N2 89.992(4) 2_775 4_575
F1 Zn2 N2 89.41(14) . .
F4 Zn2 N2 90.59(14) . .
N2 Zn2 N2 89.994(4) 3_755 .
N2 Zn2 N2 178.8(3) 2_775 .
N2 Zn2 N2 89.995(3) 4_575 .
F3 Si1 F2 88.4(3) 1_554 3_755
F3 Si1 F2 88.4(3) 1_554 2_775
F2 Si1 F2 89.959(16) 3_755 2_775
F3 Si1 F2 88.4(3) 1_554 .
F2 Si1 F2 89.953(17) 3_755 .
F2 Si1 F2 176.8(6) 2_775 .
F3 Si1 F2 88.4(3) 1_554 4_575
F2 Si1 F2 176.8(6) 3_755 4_575
F2 Si1 F2 89.956(17) 2_775 4_575
F2 Si1 F2 89.958(16) . 4_575
F3 Si1 F1 179.998(1) 1_554 .
F2 Si1 F1 91.6(3) 3_755 .
F2 Si1 F1 91.6(3) 2_775 .
F2 Si1 F1 91.6(3) . .
F2 Si1 F1 91.6(3) 4_575 .
F5 Si2 F5 89.992(8) 2_775 4_575
F5 Si2 F5 178.5(5) 2_775 .
F5 Si2 F5 89.988(8) 4_575 .
F5 Si2 F5 89.991(8) 2_775 3_755
F5 Si2 F5 178.5(5) 4_575 3_755
F5 Si2 F5 89.990(8) . 3_755
F5 Si2 F6 89.3(3) 2_775 .
F5 Si2 F6 89.3(3) 4_575 .
F5 Si2 F6 89.3(3) . .
F5 Si2 F6 89.3(3) 3_755 .
F5 Si2 F4 90.7(3) 2_775 .
F5 Si2 F4 90.7(3) 4_575 .
F5 Si2 F4 90.7(3) . .
F5 Si2 F4 90.7(3) 3_755 .
F6 Si2 F4 180.000(4) . .
Si1 F1 Zn2 180.000(1) . .
Si1 F3 Zn1 179.998(1) 1_556 .
Si2 F4 Zn2 180.000(1) . .
Si2 F6 Zn1 180.000(1) . .
C1 N1 C5 114.8(4) . .
C1 N1 Zn1 123.4(4) . .
C5 N1 Zn1 121.8(4) . .
N1 C1 C2 125.6(5) . .
N1 C1 H1 117.2 . .
C2 C1 H1 117.2 . .
C1 C2 C3 118.6(5) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C2 C3 C6 123.9(6) . .
C2 C3 C4 116.6(5) . .
C6 C3 C4 119.4(6) . .
C5 C4 C3 116.1(5) . .
C5 C4 H4 121.9 . .
C3 C4 H4 122.0 . .
C4 C5 N1 128.2(5) . .
C4 C5 H5 115.9 . .
N1 C5 H5 115.9 . .
C7 C6 C11 116.6(5) . .
C7 C6 C3 124.5(6) . .
C11 C6 C3 118.8(5) . .
C8 C7 C6 122.3(6) . .
C8 C7 O1 125.3(6) . .
C6 C7 O1 112.4(6) . .
C7 C8 C9 123.3(7) . .
C7 C8 H8 118.3 . .
C9 C8 H8 118.4 . .
C8 C9 C10 118.5(6) . .
C8 C9 C12 121.3(6) . .
C10 C9 C12 120.2(5) . .
O2 C10 C9 118.9(5) . .
O2 C10 C11 121.7(6) . .
C9 C10 C11 117.4(6) . .
C6 C11 C10 121.2(6) . .
C6 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C16 C12 C13 116.4(5) 7_645 7_645
C16 C12 C9 120.9(6) 7_645 .
C13 C12 C9 122.6(6) 7_645 .
C12 C13 C14 122.7(6) 8_564 .
C12 C13 H13 118.7 8_564 .
C14 C13 H13 118.7 . .
C13 C14 N2 119.5(6) . .
C13 C14 H14 120.2 . .
N2 C14 H14 120.2 . .
C15 N2 C14 120.2(4) . .
C15 N2 Zn2 121.1(4) . .
C14 N2 Zn2 118.6(4) . .
N2 C15 C16 116.9(5) . .
N2 C15 H15 121.6 . .
C16 C15 H15 121.5 . .
C12 C16 C15 123.9(5) 8_564 .
C12 C16 H16 118.0 8_564 .
C15 C16 H16 118.0 . .
C7 O1 C17 117.2(5) . .
O1 C17 C18 107.6(6) . .
O1 C17 H17A 110.2 . .
C18 C17 H17A 110.2 . .
O1 C17 H17B 110.2 . .
C18 C17 H17B 110.1 . .
H17A C17 H17B 108.5 . .
C21A C18 C19A 126(2) . .
C21A C18 C17 119.9(17) . .
C19A C18 C17 112.2(14) . .
C21A C18 C19 132.6(18) . .
C17 C18 C19 105.3(10) . .
C19A C18 C21 115.9(15) . .
C17 C18 C21 104.3(9) . .
C19 C18 C21 93.7(12) . .
C18 C19 C20 96.8(18) . .
C23 C25A C26A 99.0(12) . .
C10 O2 C22 121.8(5) . .
O2 C22 C23 105.1(6) . .
O2 C22 H22A 110.7 . .
C23 C22 H22A 110.7 . .
O2 C22 H22B 110.7 . .
C23 C22 H22B 110.7 . .
H22A C22 H22B 108.8 . .
C25A C23 C24 122(3) . .
C25 C23 C24 127(4) . .
C25A C23 C24A 105.0(10) . .
C25 C23 C24A 112(2) . .
C25A C23 C22 97.3(12) . .
C25 C23 C22 108(2) . .
C24 C23 C22 106(3) . .
C24A C23 C22 106.8(7) . .
Cl2 C27 Cl3 112.6(5) . .
Cl2 C27 Cl1 114.4(4) . .
Cl3 C27 Cl1 106.5(5) . .
Cl2 C27 H27 107.7 . .
Cl3 C27 H27 107.7 . .
Cl1 C27 H27 107.7 . .
C18 C19A C20A 122(3) . .
C26 C25 C23 87(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 F6 2.115(6) .
Zn1 N1 2.116(4) 2_775
Zn1 N1 2.116(4) 3_755
Zn1 N1 2.116(4) .
Zn1 N1 2.116(4) 4_575
Zn1 F3 2.178(7) .
Zn2 F1 2.065(7) .
Zn2 F4 2.064(8) .
Zn2 N2 2.133(3) 3_755
Zn2 N2 2.133(3) 2_775
Zn2 N2 2.133(3) 4_575
Zn2 N2 2.133(3) .
Si1 F3 1.631(8) 1_554
Si1 F2 1.653(2) 3_755
Si1 F2 1.653(2) 2_775
Si1 F2 1.653(2) .
Si1 F2 1.653(2) 4_575
Si1 F1 1.784(9) .
Si2 F5 1.6703(19) 2_775
Si2 F5 1.6703(19) 4_575
Si2 F5 1.6704(19) .
Si2 F5 1.6704(19) 3_755
Si2 F6 1.699(8) .
Si2 F4 1.714(9) .
F3 Si1 1.631(8) 1_556
N1 C1 1.308(7) .
N1 C5 1.349(7) .
C1 C2 1.387(7) .
C1 H1 0.9500 .
C2 C3 1.402(8) .
C2 H2 0.9500 .
C3 C6 1.463(6) .
C3 C4 1.469(9) .
C4 C5 1.331(8) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.382(9) .
C6 C11 1.388(8) .
C7 C8 1.322(9) .
C7 O1 1.414(8) .
C8 C9 1.356(9) .
C8 H8 0.9500 .
C9 C10 1.406(8) .
C9 C12 1.501(7) .
C10 O2 1.324(8) .
C10 C11 1.442(7) .
C11 H11 0.9500 .
C12 C16 1.316(9) 7_645
C12 C13 1.362(9) 7_645
C13 C12 1.362(9) 8_564
C13 C14 1.360(8) .
C13 H13 0.9500 .
C14 N2 1.386(7) .
C14 H14 0.9500 .
N2 C15 1.334(7) .
C15 C16 1.440(8) .
C15 H15 0.9500 .
C16 C12 1.316(9) 8_564
C16 H16 0.9500 .
O1 C17 1.440(9) .
C17 C18 1.552(11) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C21A 1.531(19) .
C18 C19A 1.539(17) .
C18 C19 1.583(15) .
C18 C21 1.593(13) .
C19 C20 1.596(17) .
C24A C23 1.612(11) .
C26A C25A 1.55(2) .
C25A C23 1.537(15) .
O2 C22 1.436(9) .
C22 C23 1.613(11) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C25 1.54(2) .
C23 C24 1.56(2) .
C27 Cl2 1.606(10) .
C27 Cl3 1.778(7) .
C27 Cl1 1.860(9) .
C27 H27 1.0000 .
C19A C20A 1.56(2) .
C25 C26 1.54(2) .
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 0.498 0.500 0.187 1301.5 336.6
2 0.000 0.998 0.687 1301.5 336.6
