#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:32:14 +0300 (Mon, 04 May 2020) $
#$Revision: 251445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134758.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_4134758
loop_
_publ_author_name
'Tang, Jinghua'
'Liu, Liu Leo'
'Yang, Shangru'
'Cong, Xuefeng'
'Luo, Meiming'
'Zeng, Xiaoming'
_publ_section_title
;
 Chemoselective Cross-Coupling between Two Different and Unactivated
 C(aryl)-O Bonds Enabled by Chromium Catalysis.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7715
_journal_page_last               7720
_journal_paper_doi               10.1021/jacs.0c00283
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C20 H20 O2 Si'
_chemical_formula_sum            'C20 H20 O2 Si'
_chemical_formula_weight         320.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                100.434(4)
_cell_angle_beta                 91.333(5)
_cell_angle_gamma                93.497(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0319(4)
_cell_length_b                   8.2216(3)
_cell_length_c                   22.6065(12)
_cell_measurement_reflns_used    2378
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9020
_cell_measurement_theta_min      3.4730
_cell_volume                     1282.17(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   14.00   78.00   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   38.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   18.40   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega   32.00   57.60   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856 -178.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega  -83.00   11.40   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -77.0000   90.0000 118

#__ type_ start__ end____ width___ exp.time_
  5 omega  -42.00   49.20   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   77.0000 -150.0000 114

#__ type_ start__ end____ width___ exp.time_
  6 omega  -87.00  -35.80   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669 -178.0000 -180.0000 64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0146480000
_diffrn_orient_matrix_UB_12      -0.0859500000
_diffrn_orient_matrix_UB_13      -0.0058133000
_diffrn_orient_matrix_UB_21      -0.0182307000
_diffrn_orient_matrix_UB_22      -0.0040844000
_diffrn_orient_matrix_UB_23      0.0304418000
_diffrn_orient_matrix_UB_31      -0.0983769000
_diffrn_orient_matrix_UB_32      -0.0180343000
_diffrn_orient_matrix_UB_33      -0.0076537000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10231
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.076
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    0.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0687P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2992
_reflns_number_total             5231
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00283_si_002.cif
_cod_data_source_block           180116_s1_ll_2246
_cod_depositor_comments          'Adding full bibliography for 4134758.cif.'
_cod_original_cell_volume        1282.18(11)
_cod_database_code               4134758
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         c12h12n2o3cl1
_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_max   0.976
_shelx_estimated_absorpt_t_min   0.967
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Si1) = Uanis(Si1A)
3. Others
 Sof(Si1A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(H19D)=Sof(H19E)=Sof(H19F)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(Si1)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C6(H6), C17(H17), C9(H9), C11(H11), C5(H5), C16(H16),
 C13(H13), C14(H14)
4.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20(H20D,H20E,H20F), C19(H19A,H19B,H19C), C19(H19D,H19E,
 H19F), C18(H18A,H18B,H18C), C18(H18D,H18E,H18F)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
O2 O -0.16495(16) 0.69259(12) 0.94320(6) 0.0697(4) Uani 1 1 d . . . . .
O1 O -0.02657(18) -0.02336(12) 0.90749(6) 0.0701(4) Uani 1 1 d . . . . .
H1 H -0.0711 -0.1041 0.9203 0.105 Uiso 1 1 calc GR . . . .
C2 C -0.0579(2) 0.26249(15) 0.91394(7) 0.0410(4) Uani 1 1 d . . . . .
C3 C -0.1447(2) 0.40540(15) 0.93981(7) 0.0429(4) Uani 1 1 d . . . . .
C4 C -0.2816(2) 0.40004(17) 0.98294(8) 0.0515(4) Uani 1 1 d . . . . .
H4 H -0.3373 0.4964 1.0001 0.062 Uiso 1 1 calc R . . . .
C1 C -0.1138(2) 0.11357(16) 0.93315(7) 0.0486(4) Uani 1 1 d . . . . .
C8 C 0.0888(2) 0.26044(15) 0.86743(7) 0.0438(4) Uani 1 1 d . . . . .
C7 C -0.0870(2) 0.56685(17) 0.92438(7) 0.0512(4) Uani 1 1 d . . . . .
H7 H 0.0142 0.5730 0.8989 0.061 Uiso 1 1 calc R . . . .
C6 C -0.2517(2) 0.10997(18) 0.97564(8) 0.0552(4) Uani 1 1 d . . . . .
H6 H -0.2882 0.0105 0.9876 0.066 Uiso 1 1 calc R . . . .
C17 C 0.2757(2) 0.21964(18) 0.88039(8) 0.0565(4) Uani 1 1 d . . . . .
H17 H 0.3067 0.1993 0.9185 0.068 Uiso 1 1 calc R . . . .
C9 C 0.0459(2) 0.29070(17) 0.81144(7) 0.0492(4) Uani 1 1 d . . . . .
H9 H -0.0762 0.3196 0.8029 0.059 Uiso 1 1 calc R . . . .
C10 C 0.1819(2) 0.27941(18) 0.76580(7) 0.0524(4) Uani 1 1 d . . . . .
C11 C 0.1384(3) 0.3038(2) 0.70715(8) 0.0679(5) Uani 1 1 d . . . . .
H11 H 0.0159 0.3315 0.6985 0.081 Uiso 1 1 calc R . . . .
C15 C 0.3680(2) 0.2370(2) 0.77977(8) 0.0599(5) Uani 1 1 d . . . . .
C5 C -0.3349(2) 0.25230(19) 1.00034(8) 0.0564(4) Uani 1 1 d . . . . .
H5 H -0.4274 0.2489 1.0289 0.068 Uiso 1 1 calc R . . . .
C16 C 0.4101(3) 0.2096(2) 0.83824(9) 0.0644(5) Uani 1 1 d . . . . .
H16 H 0.5326 0.1841 0.8481 0.077 Uiso 1 1 calc R . . . .
C13 C 0.4523(3) 0.2452(3) 0.67776(11) 0.0913(7) Uani 1 1 d . . . . .
H13 H 0.5434 0.2325 0.6484 0.110 Uiso 1 1 calc R . . . .
C12 C 0.2666(3) 0.2889(3) 0.66209(9) 0.0797(6) Uani 1 1 d . . . . .
C14 C 0.5007(3) 0.2218(3) 0.73358(10) 0.0783(6) Uani 1 1 d . . . . .
H14 H 0.6240 0.1950 0.7417 0.094 Uiso 1 1 calc R . . . .
Si1 Si 0.1905(17) 0.2766(15) 0.5822(5) 0.1132(14) Uani 0.313(19) 1 d . . P A 1
Si1A Si 0.2186(9) 0.3365(13) 0.5851(2) 0.1132(14) Uani 0.687(19) 1 d . . P A 2
C20 C -0.0508(4) 0.3318(5) 0.57333(13) 0.1617(14) Uani 1 1 d . . . . .
H20A H -0.0597 0.3902 0.5404 0.243 Uiso 0.313(19) 1 calc GR . P A 1
H20B H -0.0867 0.4015 0.6096 0.243 Uiso 0.313(19) 1 calc GR . P A 1
H20C H -0.1346 0.2331 0.5653 0.243 Uiso 0.313(19) 1 calc GR . P A 1
H20D H -0.1075 0.2288 0.5810 0.243 Uiso 0.687(19) 1 calc GR . P A 2
H20E H -0.0810 0.3421 0.5326 0.243 Uiso 0.687(19) 1 calc GR . P A 2
H20F H -0.0996 0.4221 0.6005 0.243 Uiso 0.687(19) 1 calc GR . P A 2
C19 C 0.3423(6) 0.5167(7) 0.5739(2) 0.238(2) Uani 1 1 d . . . . .
H19A H 0.3383 0.5296 0.5326 0.357 Uiso 0.313(19) 1 calc GR . P A 1
H19B H 0.4725 0.5179 0.5878 0.357 Uiso 0.313(19) 1 calc GR . P A 1
H19C H 0.2814 0.6061 0.5979 0.357 Uiso 0.313(19) 1 calc GR . P A 1
H19D H 0.3043 0.6088 0.6027 0.357 Uiso 0.687(19) 1 calc GR . P A 2
H19E H 0.3144 0.5349 0.5340 0.357 Uiso 0.687(19) 1 calc GR . P A 2
H19F H 0.4766 0.5063 0.5790 0.357 Uiso 0.687(19) 1 calc GR . P A 2
C18 C 0.2953(7) 0.1430(7) 0.53067(15) 0.263(3) Uani 1 1 d . . . . .
H18A H 0.2074 0.0500 0.5156 0.394 Uiso 0.313(19) 1 calc GR . P A 1
H18B H 0.4055 0.1053 0.5486 0.394 Uiso 0.313(19) 1 calc GR . P A 1
H18C H 0.3334 0.1969 0.4981 0.394 Uiso 0.313(19) 1 calc GR . P A 1
H18D H 0.4284 0.1302 0.5376 0.394 Uiso 0.687(19) 1 calc GR . P A 2
H18E H 0.2735 0.1568 0.4898 0.394 Uiso 0.687(19) 1 calc GR . P A 2
H18F H 0.2221 0.0463 0.5377 0.394 Uiso 0.687(19) 1 calc GR . P A 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'
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'
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
C3 C2 C1 117.67(14) . . ?
C3 C2 C8 123.33(12) . . ?
C1 C2 C8 118.99(12) . . ?
C2 C3 C7 120.85(14) . . ?
C4 C3 C2 120.91(13) . . ?
C4 C3 C7 118.17(13) . . ?
C5 C4 C3 120.10(14) . . ?
O1 C1 C2 116.48(14) . . ?
O1 C1 C6 122.80(13) . . ?
C6 C1 C2 120.71(13) . . ?
C17 C8 C2 119.56(14) . . ?
C9 C8 C2 121.66(13) . . ?
C9 C8 C17 118.72(15) . . ?
O2 C7 C3 123.18(15) . . ?
C5 C6 C1 120.43(14) . . ?
C16 C17 C8 121.04(16) . . ?
C8 C9 C10 121.97(14) . . ?
C11 C10 C9 122.81(15) . . ?
C11 C10 C15 118.94(16) . . ?
C15 C10 C9 118.23(16) . . ?
C12 C11 C10 123.55(18) . . ?
C16 C15 C10 118.80(16) . . ?
C16 C15 C14 123.44(17) . . ?
C14 C15 C10 117.76(18) . . ?
C6 C5 C4 120.16(16) . . ?
C17 C16 C15 121.22(16) . . ?
C14 C13 C12 122.53(19) . . ?
C11 C12 C13 115.91(19) . . ?
C11 C12 Si1 121.7(4) . . ?
C11 C12 Si1A 124.5(2) . . ?
C13 C12 Si1 120.8(4) . . ?
C13 C12 Si1A 119.4(2) . . ?
C13 C14 C15 121.30(19) . . ?
C12 Si1 C19 94.5(5) . . ?
C20 Si1 C12 113.0(6) . . ?
C20 Si1 C19 98.9(6) . . ?
C18 Si1 C12 117.4(7) . . ?
C18 Si1 C20 123.0(7) . . ?
C18 Si1 C19 101.9(6) . . ?
C12 Si1A C20 107.2(3) . . ?
C12 Si1A C18 104.1(4) . . ?
C20 Si1A C18 104.9(5) . . ?
C19 Si1A C12 112.6(5) . . ?
C19 Si1A C20 115.1(4) . . ?
C19 Si1A C18 111.9(4) . . ?
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
O2 C7 1.2128(16) . ?
O1 C1 1.3580(17) . ?
C2 C3 1.3965(19) . ?
C2 C1 1.4084(19) . ?
C2 C8 1.489(2) . ?
C3 C4 1.391(2) . ?
C3 C7 1.4686(19) . ?
C4 C5 1.377(2) . ?
C1 C6 1.384(2) . ?
C8 C17 1.413(2) . ?
C8 C9 1.364(2) . ?
C6 C5 1.373(2) . ?
C17 C16 1.353(2) . ?
C9 C10 1.418(2) . ?
C10 C11 1.406(2) . ?
C10 C15 1.417(2) . ?
C11 C12 1.370(2) . ?
C15 C16 1.408(3) . ?
C15 C14 1.411(3) . ?
C13 C12 1.429(3) . ?
C13 C14 1.350(3) . ?
C12 Si1 1.854(12) . ?
C12 Si1A 1.880(5) . ?
Si1 C20 1.799(12) . ?
Si1 C19 2.227(12) . ?
Si1 C18 1.668(12) . ?
Si1A C20 1.903(6) . ?
Si1A C19 1.733(12) . ?
Si1A C18 1.940(9) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C6 C5 179.76(14) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C2 C3 C7 O2 175.98(14) . . . . ?
C2 C1 C6 C5 -0.8(2) . . . . ?
C2 C8 C17 C16 177.11(13) . . . . ?
C2 C8 C9 C10 -176.23(12) . . . . ?
C3 C2 C1 O1 -179.72(13) . . . . ?
C3 C2 C1 C6 0.8(2) . . . . ?
C3 C2 C8 C17 116.39(15) . . . . ?
C3 C2 C8 C9 -66.24(18) . . . . ?
C3 C4 C5 C6 0.7(2) . . . . ?
C4 C3 C7 O2 -7.0(2) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C1 C2 C3 C7 176.87(13) . . . . ?
C1 C2 C8 C17 -63.80(17) . . . . ?
C1 C2 C8 C9 113.57(15) . . . . ?
C1 C6 C5 C4 0.0(2) . . . . ?
C8 C2 C3 C4 179.73(13) . . . . ?
C8 C2 C3 C7 -3.3(2) . . . . ?
C8 C2 C1 O1 0.5(2) . . . . ?
C8 C2 C1 C6 -179.06(14) . . . . ?
C8 C17 C16 C15 -1.0(2) . . . . ?
C8 C9 C10 C11 177.45(14) . . . . ?
C8 C9 C10 C15 -0.7(2) . . . . ?
C7 C3 C4 C5 -177.65(13) . . . . ?
C17 C8 C9 C10 1.2(2) . . . . ?
C9 C8 C17 C16 -0.3(2) . . . . ?
C9 C10 C11 C12 -178.15(16) . . . . ?
C9 C10 C15 C16 -0.6(2) . . . . ?
C9 C10 C15 C14 178.33(15) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C10 C11 C12 Si1 166.4(5) . . . . ?
C10 C11 C12 Si1A -175.1(4) . . . . ?
C10 C15 C16 C17 1.4(2) . . . . ?
C10 C15 C14 C13 -0.5(3) . . . . ?
C11 C10 C15 C16 -178.81(16) . . . . ?
C11 C10 C15 C14 0.1(2) . . . . ?
C11 C12 Si1 C20 13.0(9) . . . . ?
C11 C12 Si1 C19 114.6(4) . . . . ?
C11 C12 Si1 C18 -139.5(6) . . . . ?
C11 C12 Si1A C20 -19.6(7) . . . . ?
C11 C12 Si1A C19 108.1(3) . . . . ?
C11 C12 Si1A C18 -130.4(3) . . . . ?
C15 C10 C11 C12 0.0(3) . . . . ?
C16 C15 C14 C13 178.31(18) . . . . ?
C13 C12 Si1 C20 178.4(4) . . . . ?
C13 C12 Si1 C19 -80.1(5) . . . . ?
C13 C12 Si1 C18 25.9(9) . . . . ?
C13 C12 Si1A C20 165.2(3) . . . . ?
C13 C12 Si1A C19 -67.1(5) . . . . ?
C13 C12 Si1A C18 54.3(5) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
C14 C15 C16 C17 -177.44(17) . . . . ?
C14 C13 C12 C11 -0.8(3) . . . . ?
C14 C13 C12 Si1 -167.0(5) . . . . ?
C14 C13 C12 Si1A 174.9(4) . . . . ?
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 0.019 0.221 0.263 238 46 ' '
2 -0.062 0.779 0.737 238 45 ' '
