#------------------------------------------------------------------------------
#$Date: 2022-09-06 04:19:09 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245442.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_7245442
loop_
_publ_author_name
'Kim, Dongwon'
'Han, Jihun'
'Jung, Ok-Sang'
'Lee, Young-A.'
_publ_section_title
;
 Insight into systematic formation of hexafluorosilicate during
 crystallization via self-assembly in a glass vessel
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              25118
_journal_page_last               25122
_journal_paper_doi               10.1039/D2RA04270C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety
'C54 H42 F6 N6 O12 Si Zn, 2(C2 H4 O0.50), 1.29(C H2 Cl2), 0.71(C H2 Cl), 0.71(Cl)'
_chemical_formula_sum            'C60 H54 Cl4 F6 N6 O13 Si Zn'
_chemical_formula_weight         1416.35
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-08-19 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7131(15)
_cell_length_b                   20.7131(15)
_cell_length_c                   15.8554(12)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.54
_cell_volume                     6802.5(9)
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_collection       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            100116
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         1.284
_diffrn_source                   'Ius Microfocus'
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6691
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1447P)²+6.9920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4532
_reflns_number_total             6691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra04270c2.cif
_cod_data_source_block           ZnBF4_L2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        6802.5(11)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               7245442
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.976
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.250000 0.250000 -0.02612(5) 0.0254(2) Uani 1 4 d S T P . .
Si2 Si 0.250000 0.250000 -0.27150(11) 0.0197(4) Uani 1 4 d S T P . .
Zn2 Zn 0.250000 0.250000 0.48559(5) 0.0252(2) Uani 1 4 d S T P . .
F3 F 0.250000 0.250000 0.1225(2) 0.0324(9) Uani 1 4 d S T P A .
O1 O 0.59000(14) 0.23060(19) -0.0693(2) 0.0633(10) Uani 1 1 d . . . . .
O2 O 0.57598(12) 0.19805(14) 0.06420(16) 0.0399(7) Uani 1 1 d . . . . .
O3 O 0.59120(14) 0.23462(17) 0.51204(19) 0.0511(8) Uani 1 1 d . . . . .
F4 F 0.250000 0.250000 -0.1602(2) 0.0251(8) Uani 1 4 d S T P . .
O4 O 0.57091(12) 0.16108(13) 0.41095(17) 0.0382(7) Uani 1 1 d . . . . .
F5 F 0.17252(11) 0.22994(13) -0.27122(13) 0.0420(6) Uani 1 1 d . . . . .
F6 F 0.250000 0.250000 -0.3821(2) 0.0264(8) Uani 1 4 d S T P . .
O5 O 0.71136(14) 0.50238(14) 0.27871(18) 0.0433(7) Uani 1 1 d . . . . .
O6 O 0.64371(13) 0.41820(13) 0.2708(2) 0.0456(7) Uani 1 1 d . . . . .
N1 N 0.35068(14) 0.23373(14) -0.02216(17) 0.0270(7) Uani 1 1 d . . . . .
N2 N 0.35053(14) 0.23140(14) 0.48267(17) 0.0274(7) Uani 1 1 d . . . . .
N3 N 0.4924(2) 0.6046(2) 0.2590(4) 0.0796(15) Uani 1 1 d . . . . .
C1 C 0.37945(19) 0.2104(2) 0.0471(2) 0.0389(9) Uani 1 1 d . . . . .
H1A H 0.353306 0.198352 0.093723 0.047 Uiso 1 1 calc R U . . .
F1 F 0.250000 0.250000 0.3422(2) 0.0352(10) Uani 1 4 d S T P A .
Si1 Si 0.250000 0.250000 0.23298(11) 0.0275(5) Uani 1 4 d S T P . .
C2 C 0.44529(18) 0.2031(2) 0.0534(2) 0.0391(9) Uani 1 1 d . . . . .
H2A H 0.464123 0.186407 0.103503 0.047 Uiso 1 1 calc R U . . .
C3 C 0.48336(17) 0.22024(18) -0.0139(2) 0.0294(8) Uani 1 1 d . . . . .
C4 C 0.45433(19) 0.2431(2) -0.0857(2) 0.0409(10) Uani 1 1 d . . . . .
H4A H 0.479617 0.254306 -0.133534 0.049 Uiso 1 1 calc R U . . .
C5 C 0.38828(18) 0.2497(2) -0.0878(2) 0.0384(9) Uani 1 1 d . . . . .
H5A H 0.368587 0.266068 -0.137538 0.046 Uiso 1 1 calc R U . . .
C6 C 0.55542(18) 0.2163(2) -0.0109(2) 0.0339(9) Uani 1 1 d . . . . .
C7 C 0.64561(18) 0.1985(2) 0.0794(3) 0.0419(10) Uani 1 1 d . . . . .
H7A H 0.667483 0.227795 0.039218 0.050 Uiso 1 1 calc R U . . .
H7B H 0.663674 0.154537 0.072452 0.050 Uiso 1 1 calc R U . . .
C8 C 0.37631(18) 0.19621(19) 0.4202(2) 0.0358(9) Uani 1 1 d . . . . .
H8A H 0.348572 0.178695 0.378286 0.043 Uiso 1 1 calc R U . . .
C9 C 0.44165(18) 0.1846(2) 0.4146(3) 0.0385(9) Uani 1 1 d . . . . .
H9 H 0.458474 0.158480 0.370552 0.046 Uiso 1 1 calc R U . . .
C10 C 0.48248(18) 0.21147(18) 0.4741(2) 0.0308(8) Uani 1 1 d . . . . .
C11 C 0.45592(18) 0.24749(19) 0.5389(2) 0.0347(9) Uani 1 1 d . . . . .
H11A H 0.482811 0.266331 0.580708 0.042 Uiso 1 1 calc R U . . .
C12 C 0.39017(18) 0.25567(19) 0.5419(2) 0.0339(9) Uani 1 1 d . . . . .
H12A H 0.372042 0.279312 0.587464 0.041 Uiso 1 1 calc R U . . .
C13 C 0.55395(19) 0.2042(2) 0.4694(2) 0.0354(9) Uani 1 1 d . . . . .
C14 C 0.63983(17) 0.1571(2) 0.3902(3) 0.0390(9) Uani 1 1 d . . . . .
H14A H 0.651270 0.112346 0.374008 0.047 Uiso 1 1 calc R U . . .
H14B H 0.666186 0.169462 0.439709 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5514(3) 0.6271(2) 0.2662(3) 0.0570(13) Uani 1 1 d . . . . .
H15A H 0.556753 0.672563 0.268671 0.068 Uiso 1 1 calc R U . . .
C16 C 0.6066(2) 0.5891(2) 0.2704(3) 0.0466(11) Uani 1 1 d . . . . .
H16A H 0.648143 0.608096 0.275512 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5990(2) 0.5228(2) 0.2668(3) 0.0496(11) Uani 1 1 d . . . . .
C18 C 0.5377(3) 0.4979(3) 0.2582(5) 0.085(2) Uani 1 1 d . . . . .
H18A H 0.530608 0.452695 0.254693 0.102 Uiso 1 1 calc R U . . .
C19 C 0.4865(3) 0.5411(3) 0.2548(5) 0.100(3) Uani 1 1 d . . . . .
H19A H 0.444204 0.523867 0.248960 0.120 Uiso 1 1 calc R U . . .
C20 C 0.6575(2) 0.48132(19) 0.2727(2) 0.0377(9) Uani 1 1 d . . . . .
C21 C 0.70043(19) 0.37680(19) 0.2790(3) 0.0389(10) Uani 1 1 d . . . . .
H21A H 0.719411 0.381406 0.335994 0.047 Uiso 1 1 calc R U . . .
H21B H 0.733461 0.389155 0.236872 0.047 Uiso 1 1 calc R U . . .
C22 C 0.67925(17) 0.30814(19) 0.2647(2) 0.0330(9) Uani 1 1 d . . . . .
C23 C 0.67144(17) 0.28505(19) 0.1827(2) 0.0341(9) Uani 1 1 d . . . . .
H23A H 0.677577 0.313527 0.136385 0.041 Uiso 1 1 calc R U . . .
C24 C 0.65491(16) 0.22144(19) 0.1676(2) 0.0325(8) Uani 1 1 d . . . . .
C25 C 0.64596(17) 0.18005(19) 0.2363(2) 0.0323(9) Uani 1 1 d . . . . .
H25A H 0.635137 0.136117 0.226528 0.039 Uiso 1 1 calc R U . . .
C26 C 0.65262(16) 0.20204(18) 0.3185(2) 0.0310(8) Uani 1 1 d . . . . .
C27 C 0.66928(16) 0.26645(18) 0.3323(2) 0.0320(8) Uani 1 1 d . . . . .
H27A H 0.673856 0.282000 0.388316 0.038 Uiso 1 1 calc R U . . .
F2A F 0.2143(12) 0.1782(5) 0.2338(3) 0.053(5) Uani 0.69(6) 1 d . . P A 1
F2B F 0.1824(18) 0.208(3) 0.2313(7) 0.067(16) Uani 0.31(6) 1 d . . P A 2
C2A C -0.0289(7) 0.1008(9) -0.0431(12) 0.051(5) Uani 0.269(9) 1 d . U P B 1
H2A1 H -0.034592 0.132598 -0.089100 0.062 Uiso 0.269(9) 1 calc R U P B 1
H2A2 H -0.052093 0.060753 -0.058841 0.062 Uiso 0.269(9) 1 calc R U P B 1
Cl3A Cl -0.0574(7) 0.1288(10) 0.0423(15) 0.159(6) Uani 0.269(9) 1 d . U P B 1
Cl4A Cl 0.0587(5) 0.0832(8) -0.0280(13) 0.098(4) Uani 0.269(9) 1 d . U P B 1
C2C C 0.0289(7) 0.0925(10) 0.0587(13) 0.050(5) Uani 0.231(9) 1 d . U P B 2
H2C1 H 0.057313 0.127837 0.078370 0.060 Uiso 0.231(9) 1 calc R U P B 2
H2C2 H 0.037821 0.053240 0.092315 0.060 Uiso 0.231(9) 1 calc R U P B 2
Cl3C Cl -0.0575(6) 0.1159(6) 0.0664(6) 0.069(3) Uani 0.231(9) 1 d . U P B 2
Cl4C Cl 0.0388(9) 0.0793(12) -0.0386(16) 0.124(6) Uani 0.231(9) 1 d . U P B 2
C1A C 0.0327(8) 0.1635(7) 0.3216(10) 0.069(4) Uani 0.360(5) 1 d . U P C 1
H1A1 H 0.001444 0.137763 0.354744 0.083 Uiso 0.360(5) 1 calc R U P C 1
H1A2 H 0.060208 0.189214 0.360006 0.083 Uiso 0.360(5) 1 calc R U P C 1
Cl1A Cl -0.0033(3) 0.2089(3) 0.2492(4) 0.117(2) Uani 0.360(5) 1 d D U P C 1
Cl2A Cl 0.0877(3) 0.1056(3) 0.2392(4) 0.120(3) Uani 0.360(5) 1 d D U P C 1
C1C C 0.077(3) 0.107(2) 0.188(3) 0.169(14) Uani 0.140(5) 1 d D U P C 2
H1C1 H 0.095474 0.118400 0.132360 0.203 Uiso 0.140(5) 1 calc R U P C 2
H1C2 H 0.037694 0.080670 0.178012 0.203 Uiso 0.140(5) 1 calc R U P C 2
Cl1C Cl 0.0568(9) 0.1773(10) 0.2437(16) 0.158(7) Uani 0.140(5) 1 d D U P C 2
Cl2C Cl 0.1342(18) 0.0596(15) 0.245(2) 0.249(12) Uani 0.140(5) 1 d D U P C 2
O1B O 0.4916(7) 0.4238(8) 0.4913(10) 0.153(4) Uani 0.5 1 d . U P D -2
C1B C 0.5470(7) 0.4104(7) 0.4437(10) 0.107(4) Uani 0.5 1 d D U P D -2
H1B1 H 0.534945 0.395956 0.386320 0.129 Uiso 0.5 1 calc R U P D -2
H1B2 H 0.572734 0.375990 0.470979 0.129 Uiso 0.5 1 calc R U P D -2
C2B C 0.5856(5) 0.4728(5) 0.4394(7) 0.063(3) Uani 0.5 1 d D U P D -2
H2B1 H 0.597695 0.482193 0.380233 0.076 Uiso 0.5 1 calc R U P D -2
H2B2 H 0.625711 0.468603 0.472951 0.076 Uiso 0.5 1 calc R U P D -2
C3B C 0.5441(6) 0.5278(7) 0.4745(11) 0.118(4) Uani 0.5 1 d D U P D -2
H3B1 H 0.558576 0.541721 0.531197 0.141 Uiso 0.5 1 calc R U P D -2
H3B2 H 0.542679 0.565377 0.436053 0.141 Uiso 0.5 1 calc R U P D -2
C4B C 0.4798(7) 0.4917(10) 0.4776(14) 0.129(5) Uani 0.5 1 d D U P D -2
H4B1 H 0.452783 0.509076 0.523814 0.154 Uiso 0.5 1 calc R U P D -2
H4B2 H 0.456298 0.497867 0.423806 0.154 Uiso 0.5 1 calc R U P D -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'
Cl Cl 0.1484 0.1585 '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'
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'
Zn Zn 0.2839 1.4301 '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'
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
N1 Zn1 N1 89.948(5) . 2 ?
N1 Zn1 N1 89.951(5) . 4 ?
N1 Zn1 N1 176.60(15) 2 4 ?
N1 Zn1 N1 176.60(15) . 3 ?
N1 Zn1 N1 89.950(5) 2 3 ?
N1 Zn1 N1 89.950(5) 4 3 ?
N1 Zn1 F4 91.70(8) . . ?
N1 Zn1 F4 91.70(8) 2 . ?
N1 Zn1 F4 91.70(8) 4 . ?
N1 Zn1 F4 91.70(8) 3 . ?
N1 Zn1 F3 88.30(8) . . ?
N1 Zn1 F3 88.30(8) 2 . ?
N1 Zn1 F3 88.30(8) 4 . ?
N1 Zn1 F3 88.30(8) 3 . ?
F4 Zn1 F3 180.0 . . ?
F5 Si2 F5 90.000(1) 3 4 ?
F5 Si2 F5 90.000(1) 3 2 ?
F5 Si2 F5 179.70(18) 4 2 ?
F5 Si2 F5 179.70(18) 3 . ?
F5 Si2 F5 90.000(1) 4 . ?
F5 Si2 F5 89.999(1) 2 . ?
F5 Si2 F6 90.15(9) 3 . ?
F5 Si2 F6 90.15(9) 4 . ?
F5 Si2 F6 90.15(9) 2 . ?
F5 Si2 F6 90.15(9) . . ?
F5 Si2 F4 89.85(9) 3 . ?
F5 Si2 F4 89.85(9) 4 . ?
F5 Si2 F4 89.85(9) 2 . ?
F5 Si2 F4 89.85(9) . . ?
F6 Si2 F4 180.0 . . ?
F6 Zn2 N2 91.25(8) 1_556 . ?
F6 Zn2 N2 91.25(8) 1_556 4 ?
N2 Zn2 N2 89.974(3) . 4 ?
F6 Zn2 N2 91.25(8) 1_556 2 ?
N2 Zn2 N2 89.971(4) . 2 ?
N2 Zn2 N2 177.50(15) 4 2 ?
F6 Zn2 N2 91.25(8) 1_556 3 ?
N2 Zn2 N2 177.50(15) . 3 ?
N2 Zn2 N2 89.973(4) 4 3 ?
N2 Zn2 N2 89.973(4) 2 3 ?
F6 Zn2 F1 180.0 1_556 . ?
N2 Zn2 F1 88.75(8) . . ?
N2 Zn2 F1 88.75(8) 4 . ?
N2 Zn2 F1 88.75(8) 2 . ?
N2 Zn2 F1 88.75(8) 3 . ?
Si1 F3 Zn1 180.0 . . ?
C6 O2 C7 117.7(3) . . ?
Si2 F4 Zn1 180.0 . . ?
C13 O4 C14 116.7(3) . . ?
Si2 F6 Zn2 180.0 . 1_554 ?
C20 O6 C21 113.6(3) . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Zn1 121.4(2) . . ?
C5 N1 Zn1 120.7(2) . . ?
C8 N2 C12 118.4(3) . . ?
C8 N2 Zn2 120.4(2) . . ?
C12 N2 Zn2 121.1(2) . . ?
C15 N3 C19 116.3(5) . . ?
N1 C1 C2 122.7(4) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
Si1 F1 Zn2 180.0 . . ?
F2B Si1 F2B 178.2(8) . 3 ?
F2B Si1 F2B 89.985(14) . 4 ?
F2B Si1 F2B 89.986(13) 3 4 ?
F2B Si1 F2A 148.3(17) . 3 ?
F2B Si1 F2A 31.7(17) 3 3 ?
F2B Si1 F2A 58.4(18) 4 3 ?
F2B Si1 F2A 121.7(17) 2 3 ?
F2A Si1 F2A 179.1(4) . 3 ?
F2A Si1 F2A 89.996(4) . 2 ?
F2A Si1 F2A 89.996(6) 3 2 ?
F2B Si1 F2A 58.4(18) . 4 ?
F2B Si1 F2A 121.7(17) 3 4 ?
F2B Si1 F2A 31.7(17) 4 4 ?
F2B Si1 F2A 148.3(17) 2 4 ?
F2A Si1 F2A 89.997(4) . 4 ?
F2A Si1 F2A 89.996(3) 3 4 ?
F2A Si1 F2A 179.1(4) 2 4 ?
F2B Si1 F1 90.9(4) . . ?
F2B Si1 F1 90.9(4) 3 . ?
F2B Si1 F1 90.9(4) 4 . ?
F2B Si1 F1 90.9(4) 2 . ?
F2A Si1 F1 89.55(18) . . ?
F2A Si1 F1 89.55(18) 3 . ?
F2A Si1 F1 89.55(18) 2 . ?
F2A Si1 F1 89.55(18) 4 . ?
F2B Si1 F3 89.1(4) . . ?
F2B Si1 F3 89.1(4) 3 . ?
F2B Si1 F3 89.1(4) 4 . ?
F2B Si1 F3 89.1(4) 2 . ?
F2A Si1 F3 90.45(18) . . ?
F2A Si1 F3 90.45(18) 3 . ?
F2A Si1 F3 90.45(18) 2 . ?
F2A Si1 F3 90.45(18) 4 . ?
F1 Si1 F3 180.0 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 C6 118.8(3) . . ?
C2 C3 C6 122.3(3) . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
O1 C6 O2 124.8(4) . . ?
O1 C6 C3 123.7(3) . . ?
O2 C6 C3 111.5(3) . . ?
O2 C7 C24 106.5(3) . . ?
O2 C7 H7A 110.4 . . ?
C24 C7 H7A 110.4 . . ?
O2 C7 H7B 110.4 . . ?
C24 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
N2 C8 C9 122.2(3) . . ?
N2 C8 H8A 118.9 . . ?
C9 C8 H8A 118.9 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 C13 119.2(3) . . ?
C9 C10 C13 122.1(3) . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
N2 C12 C11 122.3(3) . . ?
N2 C12 H12A 118.8 . . ?
C11 C12 H12A 118.8 . . ?
O3 C13 O4 124.9(4) . . ?
O3 C13 C10 123.7(4) . . ?
O4 C13 C10 111.4(3) . . ?
O4 C14 C26 107.9(3) . . ?
O4 C14 H14A 110.1 . . ?
C26 C14 H14A 110.1 . . ?
O4 C14 H14B 110.1 . . ?
C26 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
N3 C15 C16 124.8(5) . . ?
N3 C15 H15A 117.6 . . ?
C16 C15 H15A 117.6 . . ?
C17 C16 C15 117.8(5) . . ?
C17 C16 H16A 121.1 . . ?
C15 C16 H16A 121.1 . . ?
C18 C17 C16 118.7(5) . . ?
C18 C17 C20 122.8(4) . . ?
C16 C17 C20 118.6(4) . . ?
C17 C18 C19 117.9(5) . . ?
C17 C18 H18A 121.1 . . ?
C19 C18 H18A 121.1 . . ?
N3 C19 C18 124.6(6) . . ?
N3 C19 H19A 117.7 . . ?
C18 C19 H19A 117.7 . . ?
O5 C20 O6 123.7(4) . . ?
O5 C20 C17 123.4(4) . . ?
O6 C20 C17 112.9(4) . . ?
O6 C21 C22 107.9(3) . . ?
O6 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O6 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
C27 C22 C23 119.2(4) . . ?
C27 C22 C21 120.9(3) . . ?
C23 C22 C21 119.8(4) . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 C7 119.9(4) . . ?
C25 C24 C7 121.2(4) . . ?
C26 C25 C24 121.1(4) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
C25 C26 C27 119.0(4) . . ?
C25 C26 C14 119.5(4) . . ?
C27 C26 C14 121.4(4) . . ?
C22 C27 C26 120.7(4) . . ?
C22 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
Cl3A C2A Cl4A 108.9(13) . . ?
Cl3A C2A H2A1 109.9 . . ?
Cl4A C2A H2A1 109.9 . . ?
Cl3A C2A H2A2 109.9 . . ?
Cl4A C2A H2A2 109.9 . . ?
H2A1 C2A H2A2 108.3 . . ?
Cl4C C2C Cl3C 103.5(13) . . ?
Cl4C C2C H2C1 111.1 . . ?
Cl3C C2C H2C1 111.1 . . ?
Cl4C C2C H2C2 111.1 . . ?
Cl3C C2C H2C2 111.1 . . ?
H2C1 C2C H2C2 109.0 . . ?
Cl1A C1A Cl2A 97.9(8) . . ?
Cl1A C1A H1A1 112.2 . . ?
Cl2A C1A H1A1 112.2 . . ?
Cl1A C1A H1A2 112.2 . . ?
Cl2A C1A H1A2 112.2 . . ?
H1A1 C1A H1A2 109.8 . . ?
Cl1C C1C Cl2C 111.0(9) . . ?
Cl1C C1C H1C1 109.4 . . ?
Cl2C C1C H1C1 109.4 . . ?
Cl1C C1C H1C2 109.4 . . ?
Cl2C C1C H1C2 109.4 . . ?
H1C1 C1C H1C2 108.0 . . ?
C1B O1B C4B 104.4(14) . . ?
O1B C1B C2B 106.7(13) . . ?
O1B C1B H1B1 110.4 . . ?
C2B C1B H1B1 110.4 . . ?
O1B C1B H1B2 110.4 . . ?
C2B C1B H1B2 110.4 . . ?
H1B1 C1B H1B2 108.6 . . ?
C1B C2B C3B 108.6(11) . . ?
C1B C2B H2B1 110.0 . . ?
C3B C2B H2B1 110.0 . . ?
C1B C2B H2B2 110.0 . . ?
C3B C2B H2B2 110.0 . . ?
H2B1 C2B H2B2 108.3 . . ?
C4B C3B C2B 97.9(12) . . ?
C4B C3B H3B1 112.2 . . ?
C2B C3B H3B1 112.2 . . ?
C4B C3B H3B2 112.2 . . ?
C2B C3B H3B2 112.2 . . ?
H3B1 C3B H3B2 109.8 . . ?
O1B C4B C3B 109.5(13) . . ?
O1B C4B H4B1 109.8 . . ?
C3B C4B H4B1 109.8 . . ?
O1B C4B H4B2 109.8 . . ?
C3B C4B H4B2 109.8 . . ?
H4B1 C4B H4B2 108.2 . . ?
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 N1 2.113(3) . ?
Zn1 N1 2.114(3) 2 ?
Zn1 N1 2.114(3) 4 ?
Zn1 N1 2.114(3) 3 ?
Zn1 F4 2.126(4) . ?
Zn1 F3 2.356(4) . ?
Si2 F5 1.658(2) 3 ?
Si2 F5 1.658(2) 4 ?
Si2 F5 1.658(2) 2 ?
Si2 F5 1.658(2) . ?
Si2 F6 1.753(4) . ?
Si2 F4 1.764(4) . ?
Zn2 F6 2.098(4) 1_556 ?
Zn2 N2 2.118(3) . ?
Zn2 N2 2.118(3) 4 ?
Zn2 N2 2.118(3) 2 ?
Zn2 N2 2.118(3) 3 ?
Zn2 F1 2.274(4) . ?
F3 Si1 1.752(4) . ?
O1 C6 1.207(5) . ?
O2 C6 1.321(5) . ?
O2 C7 1.462(4) . ?
O3 C13 1.204(5) . ?
O4 C13 1.334(5) . ?
O4 C14 1.467(4) . ?
O5 C20 1.201(5) . ?
O6 C20 1.339(5) . ?
O6 C21 1.460(5) . ?
N1 C1 1.339(5) . ?
N1 C5 1.342(5) . ?
N2 C8 1.341(5) . ?
N2 C12 1.345(5) . ?
N3 C15 1.312(7) . ?
N3 C19 1.323(8) . ?
C1 C2 1.376(5) . ?
C1 H1A 0.9500 . ?
F1 Si1 1.731(4) . ?
Si1 F2B 1.648(11) . ?
Si1 F2B 1.648(11) 3 ?
Si1 F2B 1.648(11) 4 ?
Si1 F2B 1.648(11) 2 ?
Si1 F2A 1.661(5) . ?
Si1 F2A 1.661(5) 3 ?
Si1 F2A 1.661(5) 2 ?
Si1 F2A 1.661(5) 4 ?
C2 C3 1.374(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.372(5) . ?
C3 C6 1.496(5) . ?
C4 C5 1.375(6) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C7 C24 1.490(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.377(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.384(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(5) . ?
C10 C13 1.490(5) . ?
C11 C12 1.373(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C14 C26 1.493(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.388(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(7) . ?
C17 C20 1.489(6) . ?
C18 C19 1.388(8) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C21 C22 1.505(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.391(5) . ?
C22 C23 1.396(6) . ?
C23 C24 1.382(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.398(6) . ?
C25 C26 1.388(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.395(5) . ?
C27 H27A 0.9500 . ?
C2A Cl3A 1.59(2) . ?
C2A Cl4A 1.865(17) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C2C Cl4C 1.58(3) . ?
C2C Cl3C 1.858(19) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C1A Cl1A 1.661(18) . ?
C1A Cl2A 2.107(17) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C1C Cl1C 1.762(10) . ?
C1C Cl2C 1.777(10) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
O1B C1B 1.40(2) . ?
O1B C4B 1.44(2) . ?
C1B C2B 1.522(9) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C3B 1.531(10) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.529(10) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
