#------------------------------------------------------------------------------
#$Date: 2018-09-26 20:45:16 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/46/1544602.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_1544602
loop_
_publ_author_name
'Reiter, M.'
'Vagin, S.'
'Kronast, A.'
'Jandl, C.'
'Rieger, B.'
_publ_section_title
;
 A Lewis acid β-diiminato-zinc-complex as all-rounder for co- and
 terpolymerisation of various epoxides with carbon dioxide
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1876
_journal_paper_doi               10.1039/C6SC04477H
_journal_volume                  8
_journal_year                    2017
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C56 H72 F12 N4 O2 Si2 Zn2'
_chemical_formula_sum            'C56 H72 F12 N4 O2 Si2 Zn2'
_chemical_formula_weight         1248.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-10-06 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.910(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3281(6)
_cell_length_b                   24.0698(13)
_cell_length_c                   13.5639(6)
_cell_measurement_reflns_used    9241
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5150
_cell_measurement_theta_min      2.3340
_cell_volume                     3454.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            139559
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.391
_exptl_crystal_size_min          0.168
_platon_squeeze_details
;
The unit cell contains 4 disordered molecules of toluene which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.050
_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     416
_refine_ls_number_reflns         7623
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0310P)²+2.6115P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                7048
_reflns_number_total             7623
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c6sc04477h2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 1544602--1544603.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1544602
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn Uani 0.51814(2) 0.48374(2) 0.60924(2) 1.000 0.0127(1) d . . .
Si2 Si Uani 0.27284(4) 0.56817(2) 0.48317(3) 1.000 0.0195(1) d . . .
F1 F Uani 0.62245(9) 0.32500(4) 0.89591(7) 1.000 0.0290(3) d . . .
F2 F Uani 0.52872(11) 0.29996(4) 0.73568(8) 1.000 0.0356(3) d . . .
F3 F Uani 0.42221(10) 0.33401(4) 0.82443(9) 1.000 0.0372(3) d . . .
F4 F Uani 0.8375(5) 0.46525(13) 1.0034(4) 0.761(13) 0.0375(6) d DUP A 1
F4A F Uani 0.8392(17) 0.4580(4) 0.9915(12) 0.239(13) 0.0392(11) d DUP A 2
F5 F Uani 0.8757(3) 0.53174(18) 0.9150(3) 0.761(13) 0.0416(7) d DUP A 1
F5A F Uani 0.8917(9) 0.5159(5) 0.8954(7) 0.239(13) 0.0390(11) d DUP A 2
F6 F Uani 0.7297(5) 0.54036(12) 0.98179(19) 0.761(13) 0.0446(6) d DUP A 1
F6A F Uani 0.7737(12) 0.5422(4) 0.9817(7) 0.239(13) 0.0419(9) d DUP A 2
O1 O Uani 0.40255(9) 0.53167(4) 0.49970(8) 1.000 0.0159(3) d . . .
N1 N Uani 0.46953(11) 0.41542(5) 0.67464(9) 1.000 0.0146(3) d . . .
N2 N Uani 0.63147(12) 0.51566(5) 0.74960(9) 1.000 0.0177(3) d . . .
C1 C Uani 0.54842(14) 0.39750(6) 0.76686(11) 1.000 0.0169(4) d . . .
C2 C Uani 0.65233(15) 0.42596(6) 0.83569(12) 1.000 0.0206(4) d . . .
C3 C Uani 0.68225(15) 0.48188(6) 0.83012(12) 1.000 0.0212(4) d . . .
C4 C Uani 0.52943(15) 0.33895(6) 0.80597(12) 1.000 0.0233(4) d . . .
C5 C Uani 0.7820(3) 0.50500(12) 0.9331(3) 0.761(13) 0.0335(6) d DUP A 1
C5A C Uani 0.7958(9) 0.5007(4) 0.9250(7) 0.239(13) 0.0365(8) d DUP A 2
C6 C Uani 0.35094(14) 0.38641(6) 0.62337(11) 1.000 0.0173(4) d . . .
C7 C Uani 0.34069(15) 0.34767(6) 0.54378(12) 1.000 0.0218(4) d . . .
C8 C Uani 0.22450(17) 0.32057(7) 0.49728(13) 1.000 0.0292(5) d . . .
C9 C Uani 0.12289(17) 0.33268(7) 0.52655(14) 1.000 0.0314(5) d . . .
C10 C Uani 0.13437(16) 0.37179(7) 0.60423(14) 1.000 0.0281(5) d . . .
C11 C Uani 0.24879(14) 0.39899(6) 0.65500(12) 1.000 0.0214(4) d . . .
C12 C Uani 0.44955(16) 0.33577(6) 0.50815(13) 1.000 0.0252(5) d . . .
C13 C Uani 0.4623(2) 0.27495(7) 0.48144(16) 1.000 0.0392(6) d . . .
C14 C Uani 0.26430(16) 0.44012(7) 0.74358(13) 1.000 0.0269(5) d . . .
C15 C Uani 0.14327(18) 0.45726(9) 0.75915(14) 1.000 0.0348(6) d . . .
C16 C Uani 0.64873(15) 0.57533(6) 0.76563(11) 1.000 0.0208(4) d . . .
C17 C Uani 0.56590(17) 0.60327(7) 0.80527(13) 1.000 0.0293(5) d . . .
C18 C Uani 0.5813(2) 0.66051(8) 0.82104(15) 1.000 0.0366(6) d . . .
C19 C Uani 0.67594(19) 0.68856(7) 0.79975(14) 1.000 0.0351(5) d . . .
C20 C Uani 0.75498(17) 0.66042(7) 0.75994(13) 1.000 0.0291(5) d . . .
C21 C Uani 0.74249(15) 0.60304(6) 0.74046(12) 1.000 0.0233(4) d . . .
C22 C Uani 0.4580(7) 0.5710(4) 0.8259(5) 0.725(19) 0.0327(13) d DUP B 3
C22A C Uani 0.486(2) 0.5739(11) 0.8396(19) 0.275(19) 0.046(4) d DUP B 4
C23 C Uani 0.3752(9) 0.6054(2) 0.8692(8) 0.725(19) 0.063(2) d DUP B 3
C23A C Uani 0.430(2) 0.5980(7) 0.9168(18) 0.275(19) 0.062(4) d DUP B 4
C24 C Uani 0.82645(16) 0.57339(7) 0.69262(14) 1.000 0.0271(5) d . . .
C25 C Uani 0.96317(17) 0.59458(8) 0.72962(17) 1.000 0.0384(6) d . . .
C26 C Uani 0.15404(16) 0.52500(8) 0.51307(16) 1.000 0.0322(5) d . . .
C27 C Uani 0.30023(19) 0.63080(8) 0.57005(17) 1.000 0.0394(6) d . . .
C28 C Uani 0.20413(15) 0.59376(7) 0.34453(13) 1.000 0.0264(5) d . . .
H2 H Uiso 0.70880 0.40510 0.89240 1.000 0.0250 c RU . .
H8 H Uiso 0.21570 0.29330 0.44450 1.000 0.0350 c RU . .
H9 H Uiso 0.04470 0.31420 0.49330 1.000 0.0380 c RU . .
H10 H Uiso 0.06340 0.38020 0.62320 1.000 0.0340 c RU . .
H12A H Uiso 0.52880 0.34750 0.56450 1.000 0.0300 c RU . .
H12B H Uiso 0.43960 0.35860 0.44500 1.000 0.0300 c RU . .
H13A H Uiso 0.38810 0.26390 0.42080 1.000 0.0590 c RU . .
H13B H Uiso 0.46850 0.25160 0.54230 1.000 0.0590 c RU . .
H13C H Uiso 0.53860 0.27030 0.46400 1.000 0.0590 c RU . .
H14A H Uiso 0.32190 0.42370 0.81030 1.000 0.0320 c RU . .
H14B H Uiso 0.30570 0.47390 0.72980 1.000 0.0320 c RU . .
H15A H Uiso 0.08200 0.47040 0.69190 1.000 0.0520 c RU . .
H15B H Uiso 0.16150 0.48720 0.81150 1.000 0.0520 c RU . .
H15C H Uiso 0.10810 0.42530 0.78410 1.000 0.0520 c RU . .
H18 H Uiso 0.52600 0.68050 0.84680 1.000 0.0440 c RU . .
H19 H Uiso 0.68650 0.72740 0.81260 1.000 0.0420 c RU . .
H20 H Uiso 0.81940 0.68030 0.74530 1.000 0.0350 c RU . .
H22A H Uiso 0.40350 0.55380 0.75890 0.725(19) 0.0390 c RUP B 3
H22B H Uiso 0.49620 0.54060 0.87630 0.725(19) 0.0390 c RUP B 3
H22C H Uiso 0.53040 0.53940 0.87180 0.275(19) 0.0550 c RUP B 4
H22D H Uiso 0.41370 0.56260 0.77610 0.275(19) 0.0550 c RUP B 4
H23A H Uiso 0.33020 0.63360 0.81720 0.725(19) 0.0940 c RUP B 3
H23B H Uiso 0.42800 0.62370 0.93460 0.725(19) 0.0940 c RUP B 3
H23C H Uiso 0.31390 0.58110 0.88370 0.725(19) 0.0940 c RUP B 3
H23D H Uiso 0.37750 0.63020 0.88480 0.275(19) 0.0930 c RUP B 4
H23E H Uiso 0.49860 0.60950 0.98130 0.275(19) 0.0930 c RUP B 4
H23F H Uiso 0.37830 0.56970 0.93420 0.275(19) 0.0930 c RUP B 4
H24A H Uiso 0.78890 0.57710 0.61490 1.000 0.0330 c RU . .
H24B H Uiso 0.82770 0.53340 0.70970 1.000 0.0330 c RU . .
H25A H Uiso 1.01160 0.57240 0.69660 1.000 0.0580 c RU . .
H25B H Uiso 1.00160 0.59120 0.80650 1.000 0.0580 c RU . .
H25C H Uiso 0.96370 0.63360 0.70930 1.000 0.0580 c RU . .
H26A H Uiso 0.07500 0.54590 0.49600 1.000 0.0480 c RU . .
H26B H Uiso 0.18590 0.51540 0.58820 1.000 0.0480 c RU . .
H26C H Uiso 0.13850 0.49090 0.47080 1.000 0.0480 c RU . .
H27A H Uiso 0.31920 0.66280 0.53360 1.000 0.0590 c RU . .
H27B H Uiso 0.37160 0.62390 0.63570 1.000 0.0590 c RU . .
H27C H Uiso 0.22420 0.63850 0.58640 1.000 0.0590 c RU . .
H28A H Uiso 0.17650 0.56210 0.29640 1.000 0.0400 c RU . .
H28B H Uiso 0.26820 0.61490 0.32730 1.000 0.0400 c RU . .
H28C H Uiso 0.13160 0.61780 0.33700 1.000 0.0400 c RU . .
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'
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'
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'
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
O1 Zn1 N1 126.35(5) . . yes
O1 Zn1 N2 120.97(5) . . yes
O1 Zn1 O1 84.55(4) . 3_666 yes
N1 Zn1 N2 94.36(5) . . yes
O1 Zn1 N1 115.52(5) 3_666 . yes
O1 Zn1 N2 117.29(5) 3_666 . yes
O1 Si2 C26 110.53(7) . . yes
O1 Si2 C27 113.73(8) . . yes
O1 Si2 C28 110.02(7) . . yes
C26 Si2 C27 106.49(9) . . yes
C26 Si2 C28 109.33(9) . . yes
C27 Si2 C28 106.55(9) . . yes
Zn1 O1 Si2 137.11(6) . . yes
Zn1 O1 Zn1 95.45(5) . 3_666 yes
Zn1 O1 Si2 127.09(6) 3_666 . yes
Zn1 N1 C1 118.61(10) . . yes
Zn1 N1 C6 121.85(9) . . yes
C1 N1 C6 119.55(12) . . yes
Zn1 N2 C3 119.13(10) . . yes
Zn1 N2 C16 121.34(9) . . yes
C3 N2 C16 119.31(12) . . yes
N1 C1 C2 126.66(14) . . yes
N1 C1 C4 119.42(13) . . yes
C2 C1 C4 113.92(13) . . no
C1 C2 C3 126.93(14) . . no
N2 C3 C2 126.65(14) . . yes
N2 C3 C5 119.13(16) . . yes
N2 C3 C5A 120.2(4) . . yes
C2 C3 C5 114.17(16) . . no
C2 C3 C5A 112.8(4) . . no
F1 C4 F2 106.04(12) . . yes
F1 C4 F3 106.29(13) . . yes
F1 C4 C1 112.34(13) . . yes
F2 C4 F3 107.35(13) . . yes
F2 C4 C1 111.18(13) . . yes
F3 C4 C1 113.20(13) . . yes
F4 C5 F5 105.9(4) . . yes
F4 C5 F6 106.3(4) . . yes
F4 C5 C3 113.0(3) . . yes
F5 C5 F6 107.8(3) . . yes
F5 C5 C3 112.2(3) . . yes
F6 C5 C3 111.3(3) . . yes
F4A C5A F6A 106.6(10) . . yes
F4A C5A C3 109.6(9) . . yes
F5A C5A F6A 107.9(10) . . yes
F5A C5A C3 111.0(7) . . yes
F6A C5A C3 115.6(9) . . yes
F4A C5A F5A 105.7(12) . . yes
N1 C6 C7 119.84(14) . . yes
N1 C6 C11 118.21(13) . . yes
C7 C6 C11 121.95(15) . . no
C6 C7 C12 121.53(15) . . no
C8 C7 C12 120.86(14) . . no
C6 C7 C8 117.61(16) . . no
C7 C8 C9 121.31(16) . . no
C8 C9 C10 120.18(17) . . no
C9 C10 C11 120.89(17) . . no
C6 C11 C14 120.51(14) . . no
C6 C11 C10 118.04(14) . . no
C10 C11 C14 121.44(15) . . no
C7 C12 C13 114.62(15) . . no
C11 C14 C15 115.63(15) . . no
N2 C16 C17 117.14(15) . . yes
C17 C16 C21 122.29(14) . . no
N2 C16 C21 120.56(14) . . yes
C16 C17 C18 117.79(18) . . no
C18 C17 C22A 121.6(11) . . no
C18 C17 C22 121.9(4) . . no
C16 C17 C22 120.3(4) . . no
C16 C17 C22A 120.0(11) . . no
C17 C18 C19 120.94(19) . . no
C18 C19 C20 120.20(17) . . no
C19 C20 C21 121.44(17) . . no
C16 C21 C20 117.29(16) . . no
C16 C21 C24 122.06(14) . . no
C20 C21 C24 120.65(16) . . no
C17 C22 C23 115.5(7) . . no
C17 C22A C23A 122(2) . . no
C21 C24 C25 114.82(15) . . no
C1 C2 H2 117.00 . . no
C3 C2 H2 117.00 . . no
C7 C8 H8 119.00 . . no
C9 C8 H8 119.00 . . no
C8 C9 H9 120.00 . . no
C10 C9 H9 120.00 . . no
C9 C10 H10 120.00 . . no
C11 C10 H10 120.00 . . no
C7 C12 H12A 109.00 . . no
C7 C12 H12B 109.00 . . no
C13 C12 H12A 109.00 . . no
C13 C12 H12B 109.00 . . no
H12A C12 H12B 108.00 . . no
C12 C13 H13A 110.00 . . no
C12 C13 H13B 110.00 . . no
C12 C13 H13C 109.00 . . no
H13A C13 H13B 109.00 . . no
H13A C13 H13C 109.00 . . no
H13B C13 H13C 109.00 . . no
C11 C14 H14A 108.00 . . no
C11 C14 H14B 108.00 . . no
C15 C14 H14A 108.00 . . no
C15 C14 H14B 108.00 . . no
H14A C14 H14B 107.00 . . no
C14 C15 H15A 109.00 . . no
C14 C15 H15B 109.00 . . no
C14 C15 H15C 109.00 . . no
H15A C15 H15B 109.00 . . no
H15A C15 H15C 110.00 . . no
H15B C15 H15C 109.00 . . no
C17 C18 H18 120.00 . . no
C19 C18 H18 119.00 . . no
C18 C19 H19 120.00 . . no
C20 C19 H19 120.00 . . no
C19 C20 H20 119.00 . . no
C21 C20 H20 119.00 . . no
C17 C22 H22A 108.00 . . no
C17 C22 H22B 108.00 . . no
C23 C22 H22A 108.00 . . no
C23 C22 H22B 108.00 . . no
H22A C22 H22B 108.00 . . no
C23A C22A H22D 107.00 . . no
H22C C22A H22D 107.00 . . no
C17 C22A H22D 107.00 . . no
C23A C22A H22C 107.00 . . no
C17 C22A H22C 107.00 . . no
C22 C23 H23C 109.00 . . no
H23A C23 H23B 109.00 . . no
C22 C23 H23A 109.00 . . no
C22 C23 H23B 109.00 . . no
H23A C23 H23C 109.00 . . no
H23B C23 H23C 110.00 . . no
C22A C23A H23D 109.00 . . no
H23D C23A H23E 110.00 . . no
C22A C23A H23E 109.00 . . no
C22A C23A H23F 109.00 . . no
H23E C23A H23F 109.00 . . no
H23D C23A H23F 110.00 . . no
C21 C24 H24B 109.00 . . no
C21 C24 H24A 109.00 . . no
H24A C24 H24B 108.00 . . no
C25 C24 H24A 109.00 . . no
C25 C24 H24B 109.00 . . no
H25A C25 H25C 109.00 . . no
H25B C25 H25C 110.00 . . no
C24 C25 H25A 109.00 . . no
C24 C25 H25B 109.00 . . no
C24 C25 H25C 109.00 . . no
H25A C25 H25B 109.00 . . no
Si2 C26 H26B 109.00 . . no
Si2 C26 H26C 109.00 . . no
Si2 C26 H26A 109.00 . . no
H26B C26 H26C 109.00 . . no
H26A C26 H26B 109.00 . . no
H26A C26 H26C 109.00 . . no
Si2 C27 H27A 109.00 . . no
Si2 C27 H27B 109.00 . . no
Si2 C27 H27C 109.00 . . no
H27A C27 H27B 109.00 . . no
H27A C27 H27C 110.00 . . no
H27B C27 H27C 109.00 . . no
Si2 C28 H28C 109.00 . . no
H28B C28 H28C 109.00 . . no
H28A C28 H28B 109.00 . . no
H28A C28 H28C 109.00 . . no
Si2 C28 H28A 110.00 . . no
Si2 C28 H28B 109.00 . . no
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 O1 1.9658(11) . yes
Zn1 N1 2.0354(13) . yes
Zn1 N2 2.0294(12) . yes
Zn1 O1 2.0189(11) 3_666 yes
Si2 O1 1.6571(12) . yes
Si2 C26 1.856(2) . yes
Si2 C27 1.870(2) . yes
Si2 C28 1.8646(17) . yes
F1 C4 1.3393(18) . yes
F2 C4 1.3358(18) . yes
F3 C4 1.330(2) . yes
F4 C5 1.339(5) . yes
F4A C5A 1.340(16) . yes
F5 C5 1.337(5) . yes
F5A C5A 1.337(15) . yes
F6 C5 1.338(5) . yes
F6A C5A 1.338(14) . yes
N1 C1 1.3234(19) . yes
N1 C6 1.452(2) . yes
N2 C3 1.3177(19) . yes
N2 C16 1.4553(19) . yes
C1 C2 1.394(2) . no
C1 C4 1.548(2) . no
C2 C3 1.397(2) . no
C3 C5 1.553(4) . no
C3 C5A 1.528(10) . no
C6 C7 1.400(2) . no
C6 C11 1.403(2) . no
C7 C8 1.401(3) . no
C7 C12 1.504(3) . no
C8 C9 1.376(3) . no
C9 C10 1.384(2) . no
C10 C11 1.395(2) . no
C11 C14 1.518(2) . no
C12 C13 1.527(2) . no
C14 C15 1.517(3) . no
C16 C17 1.408(3) . no
C16 C21 1.396(2) . no
C17 C18 1.396(3) . no
C17 C22 1.556(9) . no
C17 C22A 1.36(2) . no
C18 C19 1.382(3) . no
C19 C20 1.377(3) . no
C20 C21 1.404(2) . no
C21 C24 1.509(3) . no
C22 C23 1.518(13) . no
C22A C23A 1.52(3) . no
C24 C25 1.535(3) . no
C2 H2 0.9500 . no
C8 H8 0.9500 . no
C9 H9 0.9500 . no
C10 H10 0.9500 . no
C12 H12A 0.9900 . no
C12 H12B 0.9900 . no
C13 H13A 0.9800 . no
C13 H13B 0.9800 . no
C13 H13C 0.9800 . no
C14 H14A 0.9900 . no
C14 H14B 0.9900 . no
C15 H15A 0.9800 . no
C15 H15B 0.9800 . no
C15 H15C 0.9800 . no
C18 H18 0.9500 . no
C19 H19 0.9500 . no
C20 H20 0.9500 . no
C22 H22A 0.9900 . no
C22 H22B 0.9900 . no
C22A H22D 0.9900 . no
C22A H22C 0.9900 . no
C23 H23B 0.9800 . no
C23 H23A 0.9800 . no
C23 H23C 0.9800 . no
C23A H23E 0.9800 . no
C23A H23F 0.9800 . no
C23A H23D 0.9800 . no
C24 H24A 0.9900 . no
C24 H24B 0.9900 . no
C25 H25C 0.9800 . no
C25 H25B 0.9800 . no
C25 H25A 0.9800 . no
C26 H26B 0.9800 . no
C26 H26A 0.9800 . no
C26 H26C 0.9800 . no
C27 H27A 0.9800 . no
C27 H27B 0.9800 . no
C27 H27C 0.9800 . no
C28 H28B 0.9800 . no
C28 H28C 0.9800 . no
C28 H28A 0.9800 . no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Zn1 O1 Si2 55.34(11) . . . no
N1 Zn1 O1 Zn1 -117.85(6) . . 3_666 no
N2 Zn1 O1 Si2 -68.14(11) . . . no
N2 Zn1 O1 Zn1 118.67(6) . . 3_666 no
O1 Zn1 O1 Si2 173.19(9) 3_666 . . no
O1 Zn1 O1 Zn1 0.00(3) 3_666 . 3_666 no
O1 Zn1 N1 C1 -160.09(10) . . . no
O1 Zn1 N1 C6 19.41(13) . . . no
N2 Zn1 N1 C1 -25.91(12) . . . no
N2 Zn1 N1 C6 153.58(11) . . . no
O1 Zn1 N1 C1 97.17(11) 3_666 . . no
O1 Zn1 N1 C6 -83.34(12) 3_666 . . no
O1 Zn1 N2 C3 162.43(12) . . . no
O1 Zn1 N2 C16 -12.08(14) . . . no
N1 Zn1 N2 C3 24.79(14) . . . no
N1 Zn1 N2 C16 -149.73(12) . . . no
O1 Zn1 N2 C3 -96.91(13) 3_666 . . no
O1 Zn1 N2 C16 88.57(13) 3_666 . . no
O1 Zn1 O1 Zn1 0.00(3) . 3_666 3_666 no
O1 Zn1 O1 Si2 174.19(8) . 3_666 3_666 no
N1 Zn1 O1 Zn1 127.89(5) . 3_666 3_666 no
N1 Zn1 O1 Si2 -57.91(9) . 3_666 3_666 no
N2 Zn1 O1 Zn1 -122.17(5) . 3_666 3_666 no
N2 Zn1 O1 Si2 52.03(9) . 3_666 3_666 no
C26 Si2 O1 Zn1 -49.81(12) . . . no
C26 Si2 O1 Zn1 121.68(9) . . 3_666 no
C27 Si2 O1 Zn1 69.91(12) . . . no
C27 Si2 O1 Zn1 -118.60(9) . . 3_666 no
C28 Si2 O1 Zn1 -170.65(9) . . . no
C28 Si2 O1 Zn1 0.84(10) . . 3_666 no
Zn1 N1 C1 C2 13.0(2) . . . no
C6 N1 C1 C2 -166.48(15) . . . no
Zn1 N1 C1 C4 -166.06(11) . . . no
C6 N1 C1 C4 14.4(2) . . . no
Zn1 N1 C6 C11 -96.93(14) . . . no
C1 N1 C6 C11 82.55(18) . . . no
Zn1 N1 C6 C7 82.23(15) . . . no
C1 N1 C6 C7 -98.28(17) . . . no
C16 N2 C3 C2 164.18(17) . . . no
Zn1 N2 C16 C21 -87.57(17) . . . no
Zn1 N2 C3 C2 -10.5(2) . . . no
C3 N2 C16 C21 97.92(18) . . . no
C3 N2 C16 C17 -83.2(2) . . . no
Zn1 N2 C3 C5 172.36(18) . . . no
C16 N2 C3 C5 -13.0(3) . . . no
Zn1 N2 C16 C17 91.30(15) . . . no
C4 C1 C2 C3 -169.55(16) . . . no
N1 C1 C4 F2 56.1(2) . . . no
N1 C1 C4 F1 174.75(14) . . . no
N1 C1 C2 C3 11.3(3) . . . no
C2 C1 C4 F3 115.96(16) . . . no
N1 C1 C4 F3 -64.84(18) . . . no
C2 C1 C4 F1 -4.4(2) . . . no
C2 C1 C4 F2 -123.10(16) . . . no
C1 C2 C3 C5 164.4(2) . . . no
C1 C2 C3 N2 -13.0(3) . . . no
C2 C3 C5 F4 10.4(4) . . . no
N2 C3 C5 F6 68.4(3) . . . no
C2 C3 C5 F5 130.0(3) . . . no
C2 C3 C5 F6 -109.1(3) . . . no
N2 C3 C5 F5 -52.5(3) . . . no
N2 C3 C5 F4 -172.0(3) . . . no
N1 C6 C7 C12 -1.0(2) . . . no
C11 C6 C7 C8 -1.3(2) . . . no
N1 C6 C7 C8 179.62(13) . . . no
C7 C6 C11 C14 178.39(14) . . . no
C11 C6 C7 C12 178.09(14) . . . no
N1 C6 C11 C10 178.85(13) . . . no
N1 C6 C11 C14 -2.5(2) . . . no
C7 C6 C11 C10 -0.3(2) . . . no
C12 C7 C8 C9 -177.53(15) . . . no
C6 C7 C12 C13 142.51(16) . . . no
C6 C7 C8 C9 1.8(2) . . . no
C8 C7 C12 C13 -38.2(2) . . . no
C7 C8 C9 C10 -0.8(3) . . . no
C8 C9 C10 C11 -0.8(3) . . . no
C9 C10 C11 C14 -177.31(15) . . . no
C9 C10 C11 C6 1.4(2) . . . no
C6 C11 C14 C15 170.68(15) . . . no
C10 C11 C14 C15 -10.7(2) . . . no
N2 C16 C17 C18 -179.98(15) . . . no
N2 C16 C17 C22 -2.4(3) . . . no
C21 C16 C17 C18 -1.1(2) . . . no
C21 C16 C17 C22 176.4(3) . . . no
N2 C16 C21 C20 -178.84(14) . . . no
N2 C16 C21 C24 2.1(2) . . . no
C17 C16 C21 C20 2.4(2) . . . no
C17 C16 C21 C24 -176.69(15) . . . no
C16 C17 C18 C19 -0.9(3) . . . no
C22 C17 C18 C19 -178.4(3) . . . no
C16 C17 C22 C23 179.7(5) . . . no
C18 C17 C22 C23 -2.9(7) . . . no
C17 C18 C19 C20 1.6(3) . . . no
C18 C19 C20 C21 -0.3(3) . . . no
C19 C20 C21 C16 -1.6(2) . . . no
C19 C20 C21 C24 177.45(16) . . . no
C16 C21 C24 C25 -144.10(16) . . . no
C20 C21 C24 C25 36.9(2) . . . no
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
_platon_squeeze_void_content
1 -0.047 0.250 0.010 392 101 ' '
2 0.047 0.750 -0.004 392 101 ' '
