#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:53:07 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268496 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128775.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_7128775
loop_
_publ_author_name
'Hartmann, Deborah'
'Braner, Sven'
'Greb, Lutz'
_publ_section_title
;
 Bis(perchlorocatecholato)silane and heteroleptic bidonors: hidden
 frustrated Lewis pairs resulting from ring strain.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8572
_journal_page_last               8575
_journal_paper_doi               10.1039/d1cc03452a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C37 H22 Cl8 N O5 P Si, 2(C H2 Cl2)'
_chemical_formula_sum            'C39 H26 Cl12 N O5 P Si'
_chemical_formula_weight         1073.07
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-21
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6208)
;
_audit_update_record
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5399(11)
_cell_length_b                   16.4844(12)
_cell_length_c                   17.4224(11)
_cell_measurement_reflns_used    9188
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.47
_cell_volume                     4463.0(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PhotonIII C14 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            239193
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.147
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1500 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.8770.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       needle
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 4442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10295
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0269
_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)+(0.0345P)²+1.2910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0654
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                9665
_reflns_number_total             10295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03452a2.cif
_cod_data_source_block           mo_dhsb43_0ma
_cod_depositor_comments
'Adding full bibliography for 7128765--7128778.cif.'
_cod_database_code               7128775
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00Q(H00Q)
2.b Secondary CH2 refined with riding coordinates:
 C01E(H01L,H01M), C01L(H01N,H01O)
2.c Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00X(H00X), C00Y(H00Y), C010(H010), C012(H012), C014(H014),
 C015(H015), C017(H017), C018(H018), C019(H019), C01A(H01A), C01C(H01C),
 C01D(H01D), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K)
2.d Idealised Me refined as rotating group:
 C01N(H01B,H01E,H01F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+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_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
Cl01 Cl 0.74883(5) 0.86738(4) 0.37011(4) 0.02268(14) Uani 1 1 d . . . . .
Cl02 Cl 0.63600(5) 0.81288(4) 0.70978(4) 0.02418(15) Uani 1 1 d . . . . .
Cl03 Cl 0.64434(5) 1.00399(4) 0.45640(5) 0.02550(15) Uani 1 1 d . . . . .
Cl04 Cl 0.91889(5) 0.47339(4) 0.34555(4) 0.02466(15) Uani 1 1 d . . . . .
P005 P 0.51018(5) 0.55924(4) 0.42527(4) 0.01565(14) Uani 1 1 d . . . . .
Cl06 Cl 0.93428(5) 0.69558(5) 0.61427(5) 0.02888(16) Uani 1 1 d . . . . .
Cl07 Cl 0.59262(5) 0.97813(4) 0.62819(5) 0.02709(16) Uani 1 1 d . . . . .
Cl08 Cl 0.85122(6) 0.42984(5) 0.69721(4) 0.03190(18) Uani 1 1 d . . . . .
Cl09 Cl 1.00365(5) 0.32622(4) 0.43325(5) 0.02883(16) Uani 1 1 d . . . . .
Si0A Si 0.74488(5) 0.62654(4) 0.52070(4) 0.01418(15) Uani 1 1 d . . . . .
Cl0B Cl 0.35787(6) 0.73922(5) 0.23064(5) 0.03635(19) Uani 1 1 d . . . . .
Cl0C Cl 0.87343(6) 0.73231(6) 0.76961(5) 0.0375(2) Uani 1 1 d . . . . .
Cl0D Cl 0.97290(7) 0.30635(5) 0.61000(5) 0.0412(2) Uani 1 1 d . . . . .
Cl0E Cl 0.23738(6) 0.87468(6) 0.23236(6) 0.0468(2) Uani 1 1 d . . . . .
O00F O 0.76090(13) 0.71274(12) 0.46513(11) 0.0168(4) Uani 1 1 d . . . . .
O00G O 0.78366(13) 0.56100(12) 0.58986(11) 0.0177(4) Uani 1 1 d . . . . .
O00H O 0.71313(13) 0.68894(11) 0.59665(11) 0.0162(4) Uani 1 1 d . . . . .
O00I O 0.81040(12) 0.57832(11) 0.45294(11) 0.0167(4) Uani 1 1 d . . . . .
O00J O 0.64761(12) 0.59306(12) 0.49824(11) 0.0176(4) Uani 1 1 d . . . . .
N00K N 0.56174(16) 0.67787(15) 0.33606(14) 0.0211(5) Uani 1 1 d . . . . .
C00L C 0.50885(17) 0.66436(17) 0.39605(16) 0.0168(5) Uani 1 1 d . . . . .
C00M C 0.69638(18) 0.76473(17) 0.57242(16) 0.0167(5) Uani 1 1 d . . . . .
C00N C 0.65277(18) 0.45392(17) 0.44910(17) 0.0179(5) Uani 1 1 d . . . . .
C00O C 0.72278(17) 0.77805(17) 0.49657(16) 0.0172(5) Uani 1 1 d . . . . .
C00P C 0.83560(18) 0.50294(17) 0.56053(17) 0.0183(6) Uani 1 1 d . . . . .
C00Q C 0.62693(17) 0.54059(17) 0.43639(16) 0.0162(5) Uani 1 1 d . . . . .
H00Q H 0.656839 0.560824 0.389310 0.019 Uiso 1 1 calc R U . . .
C00R C 0.87245(19) 0.43941(19) 0.60029(17) 0.0217(6) Uani 1 1 d . . . . .
C00S C 0.64256(18) 0.90099(18) 0.57809(17) 0.0190(6) Uani 1 1 d . . . . .
C00T C 0.46350(18) 0.72438(18) 0.43452(17) 0.0203(6) Uani 1 1 d . . . . .
H00T H 0.424858 0.711553 0.474985 0.024 Uiso 1 1 calc R U . . .
C00U C 0.65945(18) 0.82683(17) 0.61412(17) 0.0184(5) Uani 1 1 d . . . . .
C00V C 0.94025(19) 0.39465(18) 0.48243(18) 0.0219(6) Uani 1 1 d . . . . .
C00W C 0.85119(17) 0.51317(17) 0.48213(17) 0.0174(6) Uani 1 1 d . . . . .
C00X C 0.41937(19) 0.53026(19) 0.29175(17) 0.0212(6) Uani 1 1 d . . . . .
H00X H 0.420171 0.587319 0.284137 0.025 Uiso 1 1 calc R U . . .
C00Y C 0.37810(19) 0.49926(18) 0.51549(18) 0.0211(6) Uani 1 1 d . . . . .
H00Y H 0.360696 0.470031 0.471130 0.025 Uiso 1 1 calc R U . . .
C00Z C 0.66686(18) 0.91334(17) 0.50186(17) 0.0191(6) Uani 1 1 d . . . . .
C010 C 0.53215(19) 0.81919(18) 0.35088(19) 0.0239(6) Uani 1 1 d . . . . .
H010 H 0.542800 0.873250 0.334555 0.029 Uiso 1 1 calc R U . . .
C011 C 0.46364(18) 0.49573(17) 0.35343(17) 0.0188(5) Uani 1 1 d . . . . .
C012 C 0.5720(2) 0.75431(19) 0.31408(18) 0.0225(6) Uani 1 1 d . . . . .
H012 H 0.608165 0.765268 0.271350 0.027 Uiso 1 1 calc R U . . .
C013 C 0.71000(18) 0.85200(17) 0.46148(17) 0.0182(5) Uani 1 1 d . . . . .
C014 C 0.47736(19) 0.59043(19) 0.57927(17) 0.0214(6) Uani 1 1 d . . . . .
H014 H 0.527914 0.622830 0.578580 0.026 Uiso 1 1 calc R U . . .
C015 C 0.69836(19) 0.41279(19) 0.39253(18) 0.0233(6) Uani 1 1 d . . . . .
H015 H 0.709338 0.438454 0.344700 0.028 Uiso 1 1 calc R U . . .
C016 C 0.45211(19) 0.54775(18) 0.51341(17) 0.0186(5) Uani 1 1 d . . . . .
C017 C 0.46440(19) 0.41149(18) 0.36343(17) 0.0222(6) Uani 1 1 d . . . . .
H017 H 0.495597 0.387921 0.404678 0.027 Uiso 1 1 calc R U . . .
C018 C 0.3302(2) 0.4941(2) 0.58274(19) 0.0258(6) Uani 1 1 d . . . . .
H018 H 0.280284 0.460863 0.584442 0.031 Uiso 1 1 calc R U . . .
C019 C 0.7279(2) 0.3345(2) 0.4054(2) 0.0289(7) Uani 1 1 d . . . . .
H019 H 0.759648 0.307598 0.366354 0.035 Uiso 1 1 calc R U . . .
C01A C 0.3741(2) 0.48035(19) 0.24155(18) 0.0243(6) Uani 1 1 d . . . . .
H01A H 0.343596 0.503508 0.199675 0.029 Uiso 1 1 calc R U . . .
C01B C 0.90310(19) 0.45976(17) 0.44277(16) 0.0187(6) Uani 1 1 d . . . . .
C01C C 0.4770(2) 0.80412(18) 0.41134(18) 0.0238(6) Uani 1 1 d . . . . .
H01C H 0.448668 0.847569 0.436740 0.029 Uiso 1 1 calc R U . . .
C01D C 0.4280(2) 0.5850(2) 0.64553(18) 0.0247(6) Uani 1 1 d . . . . .
H01D H 0.444526 0.614462 0.690046 0.030 Uiso 1 1 calc R U . . .
C01E C 0.9026(2) 0.6553(2) 0.70445(19) 0.0287(7) Uani 1 1 d . . . . .
H01L H 0.853169 0.618197 0.696980 0.034 Uiso 1 1 calc R U . . .
H01M H 0.950673 0.623318 0.726286 0.034 Uiso 1 1 calc R U . . .
C01F C 0.9250(2) 0.38502(19) 0.56083(19) 0.0246(6) Uani 1 1 d . . . . .
C01G C 0.6363(2) 0.41466(19) 0.51860(18) 0.0249(6) Uani 1 1 d . . . . .
H01G H 0.605036 0.441567 0.557960 0.030 Uiso 1 1 calc R U . . .
C01H C 0.4192(2) 0.36268(19) 0.31254(19) 0.0255(7) Uani 1 1 d . . . . .
H01H H 0.419575 0.305443 0.318863 0.031 Uiso 1 1 calc R U . . .
C01I C 0.6658(2) 0.3360(2) 0.5298(2) 0.0335(8) Uani 1 1 d . . . . .
H01I H 0.653936 0.309488 0.577041 0.040 Uiso 1 1 calc R U . . .
C01J C 0.3550(2) 0.5371(2) 0.64712(19) 0.0266(7) Uani 1 1 d . . . . .
H01J H 0.321749 0.533773 0.692739 0.032 Uiso 1 1 calc R U . . .
C01K C 0.3733(2) 0.3973(2) 0.25228(18) 0.0268(7) Uani 1 1 d . . . . .
H01K H 0.341225 0.363769 0.218401 0.032 Uiso 1 1 calc R U . . .
C01L C 0.3210(3) 0.8253(2) 0.2810(2) 0.0361(8) Uani 1 1 d . . . . .
H01N H 0.300555 0.808521 0.332442 0.043 Uiso 1 1 calc R U . . .
H01O H 0.369445 0.863602 0.288254 0.043 Uiso 1 1 calc R U . . .
C01M C 0.7122(2) 0.2951(2) 0.4738(2) 0.0324(8) Uani 1 1 d . . . . .
C01N C 0.7471(3) 0.2108(2) 0.4884(3) 0.0513(11) Uani 1 1 d . . . . .
H01B H 0.744724 0.179084 0.440893 0.077 Uiso 1 1 calc R U . . .
H01E H 0.712310 0.184032 0.527953 0.077 Uiso 1 1 calc R U . . .
H01F H 0.806899 0.214584 0.505960 0.077 Uiso 1 1 calc R U . . .
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'
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'
P P 0.1023 0.0942 '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
C00L P005 C00Q 101.55(13) . . ?
C011 P005 C00L 111.13(13) . . ?
C011 P005 C00Q 111.92(13) . . ?
C011 P005 C016 109.57(14) . . ?
C016 P005 C00L 109.71(13) . . ?
C016 P005 C00Q 112.75(13) . . ?
O00F Si0A O00H 88.91(9) . . ?
O00F Si0A O00I 84.96(9) . . ?
O00G Si0A O00F 148.27(11) . . ?
O00G Si0A O00H 86.47(10) . . ?
O00G Si0A O00I 89.05(10) . . ?
O00H Si0A O00I 160.51(10) . . ?
O00J Si0A O00F 105.77(10) . . ?
O00J Si0A O00G 105.95(10) . . ?
O00J Si0A O00H 96.74(10) . . ?
O00J Si0A O00I 102.72(10) . . ?
C00O O00F Si0A 111.37(17) . . ?
C00P O00G Si0A 112.80(17) . . ?
C00M O00H Si0A 111.35(17) . . ?
C00W O00I Si0A 112.42(18) . . ?
C00Q O00J Si0A 126.12(17) . . ?
C012 N00K C00L 117.0(3) . . ?
N00K C00L P005 111.7(2) . . ?
N00K C00L C00T 124.5(3) . . ?
C00T C00L P005 123.6(2) . . ?
O00H C00M C00O 112.7(2) . . ?
O00H C00M C00U 127.2(3) . . ?
C00U C00M C00O 120.1(3) . . ?
C015 C00N C00Q 119.7(3) . . ?
C015 C00N C01G 118.8(3) . . ?
C01G C00N C00Q 121.3(3) . . ?
O00F C00O C00M 112.8(2) . . ?
O00F C00O C013 126.2(3) . . ?
C013 C00O C00M 121.0(3) . . ?
O00G C00P C00R 126.5(3) . . ?
O00G C00P C00W 112.8(2) . . ?
C00R C00P C00W 120.7(3) . . ?
P005 C00Q H00Q 108.3 . . ?
O00J C00Q P005 101.55(17) . . ?
O00J C00Q C00N 114.1(2) . . ?
O00J C00Q H00Q 108.3 . . ?
C00N C00Q P005 115.86(19) . . ?
C00N C00Q H00Q 108.3 . . ?
C00P C00R Cl08 118.7(2) . . ?
C00P C00R C01F 118.9(3) . . ?
C01F C00R Cl08 122.3(2) . . ?
C00U C00S Cl07 120.1(2) . . ?
C00Z C00S Cl07 119.7(2) . . ?
C00Z C00S C00U 120.2(3) . . ?
C00L C00T H00T 121.4 . . ?
C00L C00T C01C 117.2(3) . . ?
C01C C00T H00T 121.4 . . ?
C00M C00U Cl02 119.9(2) . . ?
C00M C00U C00S 119.3(3) . . ?
C00S C00U Cl02 120.8(2) . . ?
C01B C00V Cl09 119.4(2) . . ?
C01F C00V Cl09 120.6(2) . . ?
C01F C00V C01B 120.0(3) . . ?
O00I C00W C00P 112.6(3) . . ?
O00I C00W C01B 126.7(3) . . ?
C01B C00W C00P 120.7(3) . . ?
C011 C00X H00X 120.3 . . ?
C01A C00X H00X 120.3 . . ?
C01A C00X C011 119.4(3) . . ?
C016 C00Y H00Y 120.1 . . ?
C018 C00Y H00Y 120.1 . . ?
C018 C00Y C016 119.7(3) . . ?
C00S C00Z Cl03 120.5(2) . . ?
C00S C00Z C013 120.1(3) . . ?
C013 C00Z Cl03 119.4(2) . . ?
C012 C010 H010 120.3 . . ?
C01C C010 H010 120.3 . . ?
C01C C010 C012 119.3(3) . . ?
C00X C011 P005 120.0(2) . . ?
C00X C011 C017 120.3(3) . . ?
C017 C011 P005 119.4(2) . . ?
N00K C012 C010 122.9(3) . . ?
N00K C012 H012 118.6 . . ?
C010 C012 H012 118.6 . . ?
C00O C013 Cl01 119.4(2) . . ?
C00O C013 C00Z 118.9(3) . . ?
C00Z C013 Cl01 121.7(2) . . ?
C016 C014 H014 120.2 . . ?
C01D C014 H014 120.2 . . ?
C01D C014 C016 119.6(3) . . ?
C00N C015 H015 119.7 . . ?
C019 C015 C00N 120.5(3) . . ?
C019 C015 H015 119.7 . . ?
C00Y C016 P005 119.7(2) . . ?
C00Y C016 C014 119.7(3) . . ?
C014 C016 P005 120.5(2) . . ?
C011 C017 H017 120.3 . . ?
C01H C017 C011 119.4(3) . . ?
C01H C017 H017 120.3 . . ?
C00Y C018 H018 119.9 . . ?
C01J C018 C00Y 120.2(3) . . ?
C01J C018 H018 119.9 . . ?
C015 C019 H019 119.4 . . ?
C01M C019 C015 121.2(3) . . ?
C01M C019 H019 119.4 . . ?
C00X C01A H01A 119.8 . . ?
C01K C01A C00X 120.4(3) . . ?
C01K C01A H01A 119.8 . . ?
C00V C01B Cl04 121.7(2) . . ?
C00W C01B Cl04 119.3(2) . . ?
C00W C01B C00V 119.1(3) . . ?
C00T C01C H01C 120.5 . . ?
C010 C01C C00T 119.0(3) . . ?
C010 C01C H01C 120.5 . . ?
C014 C01D H01D 119.8 . . ?
C01J C01D C014 120.4(3) . . ?
C01J C01D H01D 119.8 . . ?
Cl06 C01E H01L 109.3 . . ?
Cl06 C01E H01M 109.3 . . ?
Cl0C C01E Cl06 111.80(19) . . ?
Cl0C C01E H01L 109.3 . . ?
Cl0C C01E H01M 109.3 . . ?
H01L C01E H01M 107.9 . . ?
C00R C01F Cl0D 119.5(3) . . ?
C00R C01F C00V 120.6(3) . . ?
C00V C01F Cl0D 120.0(2) . . ?
C00N C01G H01G 120.2 . . ?
C01I C01G C00N 119.6(3) . . ?
C01I C01G H01G 120.2 . . ?
C017 C01H H01H 119.9 . . ?
C017 C01H C01K 120.2(3) . . ?
C01K C01H H01H 119.9 . . ?
C01G C01I H01I 119.1 . . ?
C01M C01I C01G 121.7(3) . . ?
C01M C01I H01I 119.1 . . ?
C018 C01J H01J 119.8 . . ?
C01D C01J C018 120.4(3) . . ?
C01D C01J H01J 119.8 . . ?
C01A C01K C01H 120.3(3) . . ?
C01A C01K H01K 119.9 . . ?
C01H C01K H01K 119.9 . . ?
Cl0B C01L H01N 109.2 . . ?
Cl0B C01L H01O 109.2 . . ?
Cl0E C01L Cl0B 111.9(2) . . ?
Cl0E C01L H01N 109.2 . . ?
Cl0E C01L H01O 109.2 . . ?
H01N C01L H01O 107.9 . . ?
C019 C01M C01I 118.1(3) . . ?
C019 C01M C01N 120.9(4) . . ?
C01I C01M C01N 120.9(4) . . ?
C01M C01N H01B 109.5 . . ?
C01M C01N H01E 109.5 . . ?
C01M C01N H01F 109.5 . . ?
H01B C01N H01E 109.5 . . ?
H01B C01N H01F 109.5 . . ?
H01E C01N H01F 109.5 . . ?
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
Cl01 C013 1.721(3) . ?
Cl02 C00U 1.721(3) . ?
Cl03 C00Z 1.727(3) . ?
Cl04 C01B 1.726(3) . ?
P005 C00L 1.806(3) . ?
P005 C00Q 1.850(3) . ?
P005 C011 1.785(3) . ?
P005 C016 1.791(3) . ?
Cl06 C01E 1.776(3) . ?
Cl07 C00S 1.727(3) . ?
Cl08 C00R 1.728(3) . ?
Cl09 C00V 1.725(3) . ?
Si0A O00F 1.737(2) . ?
Si0A O00G 1.727(2) . ?
Si0A O00H 1.747(2) . ?
Si0A O00I 1.750(2) . ?
Si0A O00J 1.656(2) . ?
Cl0B C01L 1.764(4) . ?
Cl0C C01E 1.763(4) . ?
Cl0D C01F 1.723(3) . ?
Cl0E C01L 1.752(4) . ?
O00F C00O 1.345(3) . ?
O00G C00P 1.352(3) . ?
O00H C00M 1.344(3) . ?
O00I C00W 1.347(3) . ?
O00J C00Q 1.419(3) . ?
N00K C00L 1.348(4) . ?
N00K C012 1.327(4) . ?
C00L C00T 1.387(4) . ?
C00M C00O 1.401(4) . ?
C00M C00U 1.380(4) . ?
C00N C00Q 1.500(4) . ?
C00N C015 1.390(4) . ?
C00N C01G 1.397(4) . ?
C00O C013 1.378(4) . ?
C00P C00R 1.380(4) . ?
C00P C00W 1.397(4) . ?
C00Q H00Q 1.0000 . ?
C00R C01F 1.395(4) . ?
C00S C00U 1.399(4) . ?
C00S C00Z 1.396(4) . ?
C00T H00T 0.9500 . ?
C00T C01C 1.391(4) . ?
C00V C01B 1.401(4) . ?
C00V C01F 1.395(5) . ?
C00W C01B 1.377(4) . ?
C00X H00X 0.9500 . ?
C00X C011 1.397(4) . ?
C00X C01A 1.392(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C016 1.401(4) . ?
C00Y C018 1.391(4) . ?
C00Z C013 1.403(4) . ?
C010 H010 0.9500 . ?
C010 C012 1.392(4) . ?
C010 C01C 1.381(5) . ?
C011 C017 1.400(4) . ?
C012 H012 0.9500 . ?
C014 H014 0.9500 . ?
C014 C016 1.402(4) . ?
C014 C01D 1.389(4) . ?
C015 H015 0.9500 . ?
C015 C019 1.388(5) . ?
C017 H017 0.9500 . ?
C017 C01H 1.388(4) . ?
C018 H018 0.9500 . ?
C018 C01J 1.382(5) . ?
C019 H019 0.9500 . ?
C019 C01M 1.379(5) . ?
C01A H01A 0.9500 . ?
C01A C01K 1.381(5) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C01J 1.382(5) . ?
C01E H01L 0.9900 . ?
C01E H01M 0.9900 . ?
C01G H01G 0.9500 . ?
C01G C01I 1.389(5) . ?
C01H H01H 0.9500 . ?
C01H C01K 1.392(5) . ?
C01I H01I 0.9500 . ?
C01I C01M 1.387(5) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01L H01N 0.9900 . ?
C01L H01O 0.9900 . ?
C01M C01N 1.515(5) . ?
C01N H01B 0.9800 . ?
C01N H01E 0.9800 . ?
C01N H01F 0.9800 . ?
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
Cl03 C00Z C013 Cl01 5.3(3) . . . . ?
Cl03 C00Z C013 C00O -175.9(2) . . . . ?
P005 C00L C00T C01C 172.1(2) . . . . ?
P005 C011 C017 C01H 172.2(2) . . . . ?
Cl07 C00S C00U Cl02 -3.3(4) . . . . ?
Cl07 C00S C00U C00M 177.5(2) . . . . ?
Cl07 C00S C00Z Cl03 -2.0(4) . . . . ?
Cl07 C00S C00Z C013 177.9(2) . . . . ?
Cl08 C00R C01F Cl0D -1.4(4) . . . . ?
Cl08 C00R C01F C00V 179.7(2) . . . . ?
Cl09 C00V C01B Cl04 0.1(4) . . . . ?
Cl09 C00V C01B C00W 178.7(2) . . . . ?
Cl09 C00V C01F Cl0D 2.3(4) . . . . ?
Cl09 C00V C01F C00R -178.7(2) . . . . ?
Si0A O00F C00O C00M 12.8(3) . . . . ?
Si0A O00F C00O C013 -167.9(2) . . . . ?
Si0A O00G C00P C00R -176.2(3) . . . . ?
Si0A O00G C00P C00W 4.7(3) . . . . ?
Si0A O00H C00M C00O -10.5(3) . . . . ?
Si0A O00H C00M C00U 170.9(2) . . . . ?
Si0A O00I C00W C00P -3.8(3) . . . . ?
Si0A O00I C00W C01B 175.9(2) . . . . ?
Si0A O00J C00Q P005 -160.54(14) . . . . ?
Si0A O00J C00Q C00N 74.1(3) . . . . ?
O00F Si0A O00G C00P -84.5(3) . . . . ?
O00F Si0A O00H C00M 14.75(19) . . . . ?
O00F Si0A O00I C00W 154.14(19) . . . . ?
O00F Si0A O00J C00Q 86.1(2) . . . . ?
O00F C00O C013 Cl01 -2.8(4) . . . . ?
O00F C00O C013 C00Z 178.3(3) . . . . ?
O00G Si0A O00F C00O -97.1(2) . . . . ?
O00G Si0A O00H C00M 163.34(19) . . . . ?
O00G Si0A O00I C00W 5.34(19) . . . . ?
O00G Si0A O00J C00Q -94.8(2) . . . . ?
O00G C00P C00R Cl08 0.7(4) . . . . ?
O00G C00P C00R C01F -179.6(3) . . . . ?
O00G C00P C00W O00I -0.5(3) . . . . ?
O00G C00P C00W C01B 179.7(2) . . . . ?
O00H Si0A O00F C00O -15.56(19) . . . . ?
O00H Si0A O00G C00P -166.7(2) . . . . ?
O00H Si0A O00I C00W 82.0(3) . . . . ?
O00H Si0A O00J C00Q 176.9(2) . . . . ?
O00H C00M C00O O00F -1.4(3) . . . . ?
O00H C00M C00O C013 179.2(2) . . . . ?
O00H C00M C00U Cl02 4.2(4) . . . . ?
O00H C00M C00U C00S -176.6(3) . . . . ?
O00I Si0A O00F C00O -177.04(19) . . . . ?
O00I Si0A O00G C00P -5.6(2) . . . . ?
O00I Si0A O00H C00M 86.3(3) . . . . ?
O00I Si0A O00J C00Q -2.2(2) . . . . ?
O00I C00W C01B Cl04 -1.1(4) . . . . ?
O00I C00W C01B C00V -179.7(3) . . . . ?
O00J Si0A O00F C00O 81.14(19) . . . . ?
O00J Si0A O00G C00P 97.3(2) . . . . ?
O00J Si0A O00H C00M -91.00(19) . . . . ?
O00J Si0A O00I C00W -100.80(19) . . . . ?
N00K C00L C00T C01C -3.0(4) . . . . ?
C00L P005 C00Q O00J 64.82(19) . . . . ?
C00L P005 C00Q C00N -171.0(2) . . . . ?
C00L P005 C011 C00X -10.8(3) . . . . ?
C00L P005 C011 C017 175.5(2) . . . . ?
C00L P005 C016 C00Y 117.5(2) . . . . ?
C00L P005 C016 C014 -58.9(3) . . . . ?
C00L N00K C012 C010 1.1(5) . . . . ?
C00L C00T C01C C010 1.7(4) . . . . ?
C00M C00O C013 Cl01 176.4(2) . . . . ?
C00M C00O C013 C00Z -2.5(4) . . . . ?
C00N C015 C019 C01M 0.8(5) . . . . ?
C00N C01G C01I C01M 0.5(5) . . . . ?
C00O C00M C00U Cl02 -174.2(2) . . . . ?
C00O C00M C00U C00S 5.0(4) . . . . ?
C00P C00R C01F Cl0D 179.0(2) . . . . ?
C00P C00R C01F C00V 0.0(5) . . . . ?
C00P C00W C01B Cl04 178.7(2) . . . . ?
C00P C00W C01B C00V 0.0(4) . . . . ?
C00Q P005 C00L N00K 51.8(2) . . . . ?
C00Q P005 C00L C00T -123.9(3) . . . . ?
C00Q P005 C011 C00X -123.6(2) . . . . ?
C00Q P005 C011 C017 62.8(3) . . . . ?
C00Q P005 C016 C00Y -130.1(2) . . . . ?
C00Q P005 C016 C014 53.5(3) . . . . ?
C00Q C00N C015 C019 175.5(3) . . . . ?
C00Q C00N C01G C01I -176.1(3) . . . . ?
C00R C00P C00W O00I -179.7(3) . . . . ?
C00R C00P C00W C01B 0.5(4) . . . . ?
C00S C00Z C013 Cl01 -174.7(2) . . . . ?
C00S C00Z C013 C00O 4.2(4) . . . . ?
C00U C00M C00O O00F 177.2(2) . . . . ?
C00U C00M C00O C013 -2.1(4) . . . . ?
C00U C00S C00Z Cl03 178.7(2) . . . . ?
C00U C00S C00Z C013 -1.3(4) . . . . ?
C00W C00P C00R Cl08 179.8(2) . . . . ?
C00W C00P C00R C01F -0.5(5) . . . . ?
C00X C011 C017 C01H -1.5(4) . . . . ?
C00X C01A C01K C01H -1.3(5) . . . . ?
C00Y C018 C01J C01D -0.6(5) . . . . ?
C00Z C00S C00U Cl02 175.9(2) . . . . ?
C00Z C00S C00U C00M -3.3(4) . . . . ?
C011 P005 C00L N00K -67.4(2) . . . . ?
C011 P005 C00L C00T 116.9(3) . . . . ?
C011 P005 C00Q O00J -176.57(17) . . . . ?
C011 P005 C00Q C00N -52.4(2) . . . . ?
C011 P005 C016 C00Y -4.7(3) . . . . ?
C011 P005 C016 C014 178.8(2) . . . . ?
C011 C00X C01A C01K -0.4(5) . . . . ?
C011 C017 C01H C01K -0.2(5) . . . . ?
C012 N00K C00L P005 -174.0(2) . . . . ?
C012 N00K C00L C00T 1.6(4) . . . . ?
C012 C010 C01C C00T 0.8(5) . . . . ?
C014 C01D C01J C018 -0.1(5) . . . . ?
C015 C00N C00Q P005 111.8(3) . . . . ?
C015 C00N C00Q O00J -130.8(3) . . . . ?
C015 C00N C01G C01I 0.2(5) . . . . ?
C015 C019 C01M C01I -0.1(5) . . . . ?
C015 C019 C01M C01N -178.0(3) . . . . ?
C016 P005 C00L N00K 171.3(2) . . . . ?
C016 P005 C00L C00T -4.4(3) . . . . ?
C016 P005 C00Q O00J -52.5(2) . . . . ?
C016 P005 C00Q C00N 71.7(2) . . . . ?
C016 P005 C011 C00X 110.6(2) . . . . ?
C016 P005 C011 C017 -63.1(3) . . . . ?
C016 C00Y C018 C01J 0.6(5) . . . . ?
C016 C014 C01D C01J 0.9(5) . . . . ?
C017 C01H C01K C01A 1.6(5) . . . . ?
C018 C00Y C016 P005 -176.3(2) . . . . ?
C018 C00Y C016 C014 0.2(4) . . . . ?
C01A C00X C011 P005 -171.8(2) . . . . ?
C01A C00X C011 C017 1.8(4) . . . . ?
C01B C00V C01F Cl0D -178.4(2) . . . . ?
C01B C00V C01F C00R 0.5(5) . . . . ?
C01C C010 C012 N00K -2.3(5) . . . . ?
C01D C014 C016 P005 175.6(2) . . . . ?
C01D C014 C016 C00Y -0.9(4) . . . . ?
C01F C00V C01B Cl04 -179.1(2) . . . . ?
C01F C00V C01B C00W -0.5(4) . . . . ?
C01G C00N C00Q P005 -71.9(3) . . . . ?
C01G C00N C00Q O00J 45.5(4) . . . . ?
C01G C00N C015 C019 -0.9(4) . . . . ?
C01G C01I C01M C019 -0.6(5) . . . . ?
C01G C01I C01M C01N 177.3(4) . . . . ?
