#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:53:07 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268496 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128766.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_7128766
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         'C38 H23 Cl8 O5 P Si, C H2 Cl2'
_chemical_formula_sum            'C39 H25 Cl10 O5 P Si'
_chemical_formula_weight         987.15
_chemical_properties_physical    Moisture-sensitive
_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     dual
_audit_creation_date             2021-03-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.060(3)
_cell_angle_beta                 106.632(3)
_cell_angle_gamma                117.844(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9675(9)
_cell_length_b                   12.4047(10)
_cell_length_c                   16.8129(13)
_cell_measurement_reflns_used    9662
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.61
_cell_volume                     2052.1(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0528
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            83194
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.262
_diffrn_reflns_theta_min         2.003
_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    0.792
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1012 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.7949.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9087
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0331
_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)+(0.0338P)²+2.0665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8071
_reflns_number_total             9087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03452a2.cif
_cod_data_source_block           mo_dh400_0m
_cod_depositor_comments
'Adding full bibliography for 7128765--7128778.cif.'
_cod_database_code               7128766
_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.
;
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.814
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl10-C39 \\sim Cl11-C39
 with sigma of 0.02
3. Others
 Sof(H39C)=Sof(H39D)=Sof(Cl11)=1-FVAR(1)
 Sof(Cl10)=Sof(H39A)=Sof(H39B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C13(H13)
4.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C39(H39C,H39D)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C34(H34), C26(H26), C15(H15), C19(H19), C25(H25), C24(H24),
 C18(H18), C28(H28), C32(H32), C16(H16), C23(H23), C38(H38), C29(H29), C36(H36),
  C35(H35), C37(H37), C31(H31), C30(H30)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_olex2_date_sample_data_collection 2021-01-10
_olex2_date_sample_submission    2021-01-10
_olex2_submission_special_instructions 'No special instructions were received'
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
Cl5 Cl 0.78701(5) 0.73056(4) 0.62578(3) 0.02432(10) Uani 1 1 d . . . . .
Cl8 Cl 0.48837(5) 0.21346(4) 0.36108(3) 0.02504(10) Uani 1 1 d . . . . .
Cl4 Cl 0.53233(5) 0.97212(4) 0.29151(3) 0.02743(11) Uani 1 1 d . . . . .
Cl6 Cl 0.76816(5) 0.49139(5) 0.69034(3) 0.02657(11) Uani 1 1 d . . . . .
Cl7 Cl 0.63060(5) 0.23515(5) 0.55672(3) 0.02778(11) Uani 1 1 d . . . . .
P1 P 0.92847(5) 0.67615(4) 0.28052(3) 0.01593(10) Uani 1 1 d . . . . .
Cl2 Cl 0.33630(5) 0.72562(5) -0.04183(3) 0.02830(11) Uani 1 1 d . . . . .
Si1 Si 0.57930(5) 0.61659(4) 0.32141(3) 0.01480(10) Uani 1 1 d . . . . .
Cl3 Cl 0.42904(6) 0.96552(5) 0.09485(3) 0.03101(12) Uani 1 1 d . . . . .
Cl1 Cl 0.34657(6) 0.49492(5) 0.01832(3) 0.03113(12) Uani 1 1 d . . . . .
Cl9 Cl 0.41050(6) 0.25302(6) 0.12089(4) 0.03712(13) Uani 1 1 d . . . . .
Cl10 Cl 0.1303(3) 0.1213(3) 0.1085(4) 0.0551(10) Uani 0.58(2) 1 d D . P A 1
O5 O 0.73122(12) 0.66660(12) 0.31549(8) 0.0176(2) Uani 1 1 d . . . . .
O4 O 0.51903(13) 0.46322(11) 0.32995(8) 0.0179(3) Uani 1 1 d . . . . .
O2 O 0.54800(13) 0.73865(11) 0.31937(8) 0.0174(2) Uani 1 1 d . . . . .
O1 O 0.47646(13) 0.55259(11) 0.21271(8) 0.0174(2) Uani 1 1 d . . . . .
O3 O 0.63985(13) 0.66610(11) 0.43268(8) 0.0173(2) Uani 1 1 d . . . . .
C2 C 0.49405(18) 0.74431(16) 0.23864(11) 0.0172(3) Uani 1 1 d . . . . .
C8 C 0.57538(18) 0.45843(17) 0.41089(11) 0.0175(3) Uani 1 1 d . . . . .
C21 C 0.88865(18) 0.52897(16) 0.30837(11) 0.0175(3) Uani 1 1 d . . . . .
C7 C 0.64349(18) 0.57428(17) 0.46939(11) 0.0170(3) Uani 1 1 d . . . . .
C1 C 0.45297(18) 0.63764(16) 0.17764(11) 0.0174(3) Uani 1 1 d . . . . .
C4 C 0.43461(19) 0.83818(17) 0.12641(12) 0.0219(4) Uani 1 1 d . . . . .
C9 C 0.56984(18) 0.35335(17) 0.43630(12) 0.0190(4) Uani 1 1 d . . . . .
C27 C 1.04371(18) 0.80140(16) 0.37395(11) 0.0189(3) Uani 1 1 d . . . . .
C3 C 0.48322(19) 0.84392(17) 0.21429(12) 0.0202(4) Uani 1 1 d . . . . .
C14 C 0.78760(18) 0.79837(17) 0.21599(11) 0.0175(3) Uani 1 1 d . . . . .
C6 C 0.39913(19) 0.62908(17) 0.09159(11) 0.0200(4) Uani 1 1 d . . . . .
C13 C 0.76812(18) 0.67869(16) 0.24281(11) 0.0169(3) Uani 1 1 d . . . . .
H13 H 0.698426 0.604173 0.194240 0.020 Uiso 1 1 calc R U . . .
C12 C 0.70435(18) 0.58622(17) 0.55522(11) 0.0190(4) Uani 1 1 d . . . . .
C22 C 0.98263(19) 0.52206(18) 0.37629(12) 0.0217(4) Uani 1 1 d . . . . .
H22 H 1.066266 0.595766 0.409511 0.026 Uiso 1 1 calc R U . . .
C34 C 1.01609(19) 0.59295(19) 0.16840(12) 0.0224(4) Uani 1 1 d . . . . .
H34 H 0.995756 0.523344 0.193798 0.027 Uiso 1 1 calc R U . . .
C26 C 0.76523(19) 0.42005(17) 0.25922(12) 0.0214(4) Uani 1 1 d . . . . .
H26 H 0.701233 0.424737 0.212932 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7427(2) 0.79830(18) 0.12955(12) 0.0220(4) Uani 1 1 d . . . . .
H15 H 0.697616 0.722136 0.087019 0.026 Uiso 1 1 calc R U . . .
C19 C 0.85050(19) 0.91062(17) 0.27729(11) 0.0199(4) Uani 1 1 d . . . . .
H19 H 0.879666 0.911892 0.336362 0.024 Uiso 1 1 calc R U . . .
C10 C 0.63271(19) 0.36436(18) 0.52380(12) 0.0210(4) Uani 1 1 d . . . . .
C25 C 0.7374(2) 0.30578(18) 0.27867(13) 0.0244(4) Uani 1 1 d . . . . .
H25 H 0.654227 0.231639 0.245448 0.029 Uiso 1 1 calc R U . . .
C33 C 0.99648(18) 0.68830(18) 0.19712(11) 0.0197(4) Uani 1 1 d . . . . .
C24 C 0.8309(2) 0.29918(18) 0.34671(13) 0.0256(4) Uani 1 1 d . . . . .
H24 H 0.810930 0.220614 0.360160 0.031 Uiso 1 1 calc R U . . .
C11 C 0.69682(18) 0.47901(18) 0.58240(12) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.39344(19) 0.73214(18) 0.06607(12) 0.0210(4) Uani 1 1 d . . . . .
C18 C 0.8706(2) 1.02027(18) 0.25241(12) 0.0224(4) Uani 1 1 d . . . . .
H18 H 0.913803 1.096183 0.294866 0.027 Uiso 1 1 calc R U . . .
C28 C 1.0052(2) 0.80108(18) 0.44548(12) 0.0214(4) Uani 1 1 d . . . . .
H28 H 0.924107 0.731743 0.445529 0.026 Uiso 1 1 calc R U . . .
C32 C 1.1652(2) 0.90191(19) 0.37530(13) 0.0265(4) Uani 1 1 d . . . . .
H32 H 1.192813 0.902037 0.327635 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7636(2) 0.9091(2) 0.10557(12) 0.0260(4) Uani 1 1 d . . . . .
H16 H 0.732744 0.907799 0.046591 0.031 Uiso 1 1 calc R U . . .
C17 C 0.8288(2) 1.02155(19) 0.16630(12) 0.0238(4) Uani 1 1 d . . . . .
C23 C 0.9530(2) 0.40663(19) 0.39501(13) 0.0256(4) Uani 1 1 d . . . . .
H23 H 1.016787 0.401321 0.441096 0.031 Uiso 1 1 calc R U . . .
C38 C 1.0268(2) 0.79137(19) 0.16004(13) 0.0246(4) Uani 1 1 d . . . . .
H38 H 1.015057 0.857410 0.180296 0.030 Uiso 1 1 calc R U . . .
C29 C 1.0861(2) 0.90224(19) 0.51569(12) 0.0278(4) Uani 1 1 d . . . . .
H29 H 1.059579 0.902758 0.563790 0.033 Uiso 1 1 calc R U . . .
C36 C 1.0927(2) 0.7000(2) 0.06444(13) 0.0304(5) Uani 1 1 d . . . . .
H36 H 1.124071 0.703086 0.018289 0.036 Uiso 1 1 calc R U . . .
C35 C 1.0655(2) 0.5997(2) 0.10249(13) 0.0277(4) Uani 1 1 d . . . . .
H35 H 1.080682 0.535491 0.083479 0.033 Uiso 1 1 calc R U . . .
C37 C 1.0744(2) 0.7958(2) 0.09315(14) 0.0299(4) Uani 1 1 d . . . . .
H37 H 1.094409 0.864790 0.067138 0.036 Uiso 1 1 calc R U . . .
C31 C 1.2452(2) 1.0019(2) 0.44743(15) 0.0361(5) Uani 1 1 d . . . . .
H31 H 1.328374 1.070223 0.449064 0.043 Uiso 1 1 calc R U . . .
C39 C 0.2901(2) 0.2603(2) 0.15913(15) 0.0331(5) Uani 1 1 d D . . . .
H39A H 0.320002 0.269711 0.221817 0.040 Uiso 0.58(2) 1 calc R U P A 1
H39B H 0.282618 0.334087 0.147035 0.040 Uiso 0.58(2) 1 calc R U P A 1
H39C H 0.332899 0.294549 0.221884 0.040 Uiso 0.42(2) 1 calc R U P A 2
H39D H 0.266351 0.319883 0.133812 0.040 Uiso 0.42(2) 1 calc R U P A 2
C30 C 1.2051(2) 1.00275(19) 0.51665(14) 0.0342(5) Uani 1 1 d . . . . .
H30 H 1.259406 1.072453 0.564924 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8523(3) 1.1418(2) 0.14080(15) 0.0351(5) Uani 1 1 d . . . . .
H20A H 0.786748 1.162603 0.150272 0.053 Uiso 1 1 calc R U . . .
H20B H 0.840814 1.131642 0.080143 0.053 Uiso 1 1 calc R U . . .
H20C H 0.944477 1.209758 0.175354 0.053 Uiso 1 1 calc R U . . .
Cl11 Cl 0.1439(9) 0.1199(4) 0.1373(11) 0.0836(19) Uani 0.42(2) 1 d D . 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'
Cl Cl 0.1484 0.1585 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 0.00 2.00 0.0810
3.00 0.00 -2.00 0.0700
1.00 -1.00 -3.00 0.0490
-1.00 1.00 3.00 0.0320
-2.00 4.00 -1.00 0.0730
2.00 -4.00 1.00 0.1020
0.00 0.00 -1.00 0.0520
0.00 0.00 1.00 0.0310
4.00 -3.00 1.00 0.0370
-4.00 3.00 0.00 0.0350
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
C21 P1 C13 107.14(8) . . ?
C21 P1 C33 109.59(9) . . ?
C27 P1 C21 109.23(8) . . ?
C27 P1 C13 108.29(8) . . ?
C27 P1 C33 112.13(9) . . ?
C33 P1 C13 110.33(8) . . ?
O5 Si1 O4 106.13(7) . . ?
O5 Si1 O2 108.26(7) . . ?
O5 Si1 O1 100.41(6) . . ?
O5 Si1 O3 94.94(6) . . ?
O4 Si1 O1 86.03(6) . . ?
O4 Si1 O3 89.42(6) . . ?
O2 Si1 O4 145.57(7) . . ?
O2 Si1 O1 89.26(6) . . ?
O2 Si1 O3 86.22(6) . . ?
O3 Si1 O1 164.64(7) . . ?
C13 O5 Si1 128.78(11) . . ?
C8 O4 Si1 111.03(11) . . ?
C2 O2 Si1 111.67(11) . . ?
C1 O1 Si1 110.77(11) . . ?
C7 O3 Si1 110.75(11) . . ?
O2 C2 C1 112.81(15) . . ?
O2 C2 C3 126.18(16) . . ?
C3 C2 C1 120.95(16) . . ?
O4 C8 C7 112.78(15) . . ?
O4 C8 C9 125.86(17) . . ?
C9 C8 C7 121.37(17) . . ?
C22 C21 P1 120.00(14) . . ?
C22 C21 C26 120.24(17) . . ?
C26 C21 P1 119.70(14) . . ?
O3 C7 C8 112.90(15) . . ?
O3 C7 C12 126.40(17) . . ?
C12 C7 C8 120.70(16) . . ?
O1 C1 C2 112.78(15) . . ?
O1 C1 C6 126.55(16) . . ?
C6 C1 C2 120.64(16) . . ?
C3 C4 Cl3 119.16(15) . . ?
C5 C4 Cl3 120.50(14) . . ?
C5 C4 C3 120.34(17) . . ?
C8 C9 Cl8 119.54(14) . . ?
C8 C9 C10 118.57(17) . . ?
C10 C9 Cl8 121.88(14) . . ?
C28 C27 P1 118.14(14) . . ?
C32 C27 P1 121.79(15) . . ?
C32 C27 C28 119.95(17) . . ?
C2 C3 Cl4 119.39(14) . . ?
C2 C3 C4 118.56(17) . . ?
C4 C3 Cl4 122.04(14) . . ?
C15 C14 C13 120.74(16) . . ?
C19 C14 C13 120.43(15) . . ?
C19 C14 C15 118.83(17) . . ?
C1 C6 Cl1 119.36(14) . . ?
C1 C6 C5 118.79(17) . . ?
C5 C6 Cl1 121.81(14) . . ?
P1 C13 H13 109.9 . . ?
O5 C13 P1 101.50(11) . . ?
O5 C13 C14 112.78(14) . . ?
O5 C13 H13 109.9 . . ?
C14 C13 P1 112.47(12) . . ?
C14 C13 H13 109.9 . . ?
C7 C12 Cl5 119.49(14) . . ?
C7 C12 C11 118.56(17) . . ?
C11 C12 Cl5 121.95(14) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.50(18) . . ?
C23 C22 H22 120.2 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.79(18) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.52(18) . . ?
C25 C26 H26 120.2 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.29(18) . . ?
C16 C15 H15 119.9 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.20(17) . . ?
C18 C19 H19 119.9 . . ?
C9 C10 Cl7 119.40(15) . . ?
C11 C10 Cl7 120.64(14) . . ?
C11 C10 C9 119.96(17) . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C24 120.16(18) . . ?
C24 C25 H25 119.9 . . ?
C34 C33 P1 119.22(14) . . ?
C34 C33 C38 120.28(17) . . ?
C38 C33 P1 120.48(15) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.32(18) . . ?
C23 C24 H24 119.8 . . ?
C12 C11 Cl6 119.11(15) . . ?
C10 C11 Cl6 120.10(14) . . ?
C10 C11 C12 120.79(17) . . ?
C4 C5 Cl2 120.52(15) . . ?
C4 C5 C6 120.59(17) . . ?
C6 C5 Cl2 118.89(15) . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.32(18) . . ?
C17 C18 H18 119.3 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.54(18) . . ?
C29 C28 H28 120.2 . . ?
C27 C32 H32 120.4 . . ?
C31 C32 C27 119.11(19) . . ?
C31 C32 H32 120.4 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.08(17) . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C20 120.38(18) . . ?
C16 C17 C18 118.25(17) . . ?
C16 C17 C20 121.36(18) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.25(18) . . ?
C24 C23 H23 119.9 . . ?
C33 C38 H38 120.4 . . ?
C37 C38 C33 119.19(19) . . ?
C37 C38 H38 120.4 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C35 120.47(18) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.05(19) . . ?
C36 C35 H35 120.0 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.19(19) . . ?
C36 C37 H37 119.9 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31 119.6 . . ?
Cl9 C39 H39A 109.7 . . ?
Cl9 C39 H39B 109.7 . . ?
Cl9 C39 H39C 108.5 . . ?
Cl9 C39 H39D 108.5 . . ?
Cl10 C39 Cl9 109.70(19) . . ?
Cl10 C39 H39A 109.7 . . ?
Cl10 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
H39C C39 H39D 107.5 . . ?
Cl11 C39 Cl9 115.0(2) . . ?
Cl11 C39 H39C 108.5 . . ?
Cl11 C39 H39D 108.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.01(19) . . ?
C31 C30 H30 120.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Cl5 C12 1.7218(19) . ?
Cl8 C9 1.7216(19) . ?
Cl4 C3 1.7198(19) . ?
Cl6 C11 1.7311(18) . ?
Cl7 C10 1.7239(19) . ?
P1 C21 1.7932(18) . ?
P1 C27 1.7877(18) . ?
P1 C13 1.8570(18) . ?
P1 C33 1.7944(18) . ?
Cl2 C5 1.7270(18) . ?
Si1 O5 1.6611(13) . ?
Si1 O4 1.7253(13) . ?
Si1 O2 1.7216(13) . ?
Si1 O1 1.7547(13) . ?
Si1 O3 1.7457(13) . ?
Cl3 C4 1.7258(19) . ?
Cl1 C6 1.7237(19) . ?
Cl9 C39 1.773(2) . ?
Cl10 C39 1.771(4) . ?
O5 C13 1.408(2) . ?
O4 C8 1.354(2) . ?
O2 C2 1.348(2) . ?
O1 C1 1.345(2) . ?
O3 C7 1.346(2) . ?
C2 C1 1.399(2) . ?
C2 C3 1.379(3) . ?
C8 C7 1.394(3) . ?
C8 C9 1.378(2) . ?
C21 C22 1.395(3) . ?
C21 C26 1.403(3) . ?
C7 C12 1.379(2) . ?
C1 C6 1.378(2) . ?
C4 C3 1.407(3) . ?
C4 C5 1.386(3) . ?
C9 C10 1.411(3) . ?
C27 C28 1.405(3) . ?
C27 C32 1.397(3) . ?
C14 C13 1.514(2) . ?
C14 C15 1.397(2) . ?
C14 C19 1.393(3) . ?
C6 C5 1.402(3) . ?
C13 H13 1.0000 . ?
C12 C11 1.408(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.390(3) . ?
C34 C35 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(3) . ?
C10 C11 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(3) . ?
C33 C38 1.401(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.394(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 C20 1.503(3) . ?
C23 H23 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.392(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(3) . ?
C36 C37 1.383(3) . ?
C35 H35 0.9500 . ?
C37 H37 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.381(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 Cl11 1.710(5) . ?
C30 H30 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
Cl5 C12 C11 Cl6 2.0(2) . . . . ?
Cl5 C12 C11 C10 -178.20(14) . . . . ?
Cl8 C9 C10 Cl7 1.0(2) . . . . ?
Cl8 C9 C10 C11 -179.70(14) . . . . ?
Cl7 C10 C11 Cl6 -3.3(2) . . . . ?
Cl7 C10 C11 C12 176.95(14) . . . . ?
P1 C21 C22 C23 -177.29(15) . . . . ?
P1 C21 C26 C25 177.23(14) . . . . ?
P1 C27 C28 C29 -174.02(15) . . . . ?
P1 C27 C32 C31 174.59(17) . . . . ?
P1 C33 C38 C37 -177.47(16) . . . . ?
Si1 O5 C13 P1 -158.25(10) . . . . ?
Si1 O5 C13 C14 81.19(18) . . . . ?
Si1 O4 C8 C7 12.71(18) . . . . ?
Si1 O4 C8 C9 -166.97(15) . . . . ?
Si1 O2 C2 C1 11.54(18) . . . . ?
Si1 O2 C2 C3 -165.64(15) . . . . ?
Si1 O1 C1 C2 -11.04(18) . . . . ?
Si1 O1 C1 C6 166.78(15) . . . . ?
Si1 O3 C7 C8 -11.46(18) . . . . ?
Si1 O3 C7 C12 169.43(15) . . . . ?
Cl3 C4 C3 Cl4 2.1(2) . . . . ?
Cl3 C4 C3 C2 -176.54(14) . . . . ?
Cl3 C4 C5 Cl2 0.2(2) . . . . ?
Cl3 C4 C5 C6 179.37(15) . . . . ?
Cl1 C6 C5 Cl2 -1.7(2) . . . . ?
Cl1 C6 C5 C4 179.08(15) . . . . ?
O5 Si1 O4 C8 79.02(12) . . . . ?
O5 Si1 O2 C2 85.95(12) . . . . ?
O5 Si1 O1 C1 -93.82(12) . . . . ?
O5 Si1 O3 C7 -90.58(12) . . . . ?
O4 Si1 O5 C13 101.09(14) . . . . ?
O4 Si1 O2 C2 -96.64(14) . . . . ?
O4 Si1 O1 C1 160.49(12) . . . . ?
O4 Si1 O3 C7 15.56(12) . . . . ?
O4 C8 C7 O3 -0.7(2) . . . . ?
O4 C8 C7 C12 178.46(15) . . . . ?
O4 C8 C9 Cl8 1.4(3) . . . . ?
O4 C8 C9 C10 -179.11(16) . . . . ?
O2 Si1 O5 C13 -80.44(15) . . . . ?
O2 Si1 O4 C8 -98.41(15) . . . . ?
O2 Si1 O1 C1 14.62(12) . . . . ?
O2 Si1 O3 C7 161.39(12) . . . . ?
O2 C2 C1 O1 -0.1(2) . . . . ?
O2 C2 C1 C6 -178.10(16) . . . . ?
O2 C2 C3 Cl4 -4.1(3) . . . . ?
O2 C2 C3 C4 174.60(17) . . . . ?
O1 Si1 O5 C13 12.24(15) . . . . ?
O1 Si1 O4 C8 178.73(12) . . . . ?
O1 Si1 O2 C2 -14.77(12) . . . . ?
O1 Si1 O3 C7 88.2(3) . . . . ?
O1 C1 C6 Cl1 3.6(3) . . . . ?
O1 C1 C6 C5 -174.06(17) . . . . ?
O3 Si1 O5 C13 -168.08(14) . . . . ?
O3 Si1 O4 C8 -15.95(12) . . . . ?
O3 Si1 O2 C2 179.92(12) . . . . ?
O3 Si1 O1 C1 87.4(3) . . . . ?
O3 C7 C12 Cl5 -0.7(3) . . . . ?
O3 C7 C12 C11 179.38(16) . . . . ?
C2 C1 C6 Cl1 -178.75(14) . . . . ?
C2 C1 C6 C5 3.6(3) . . . . ?
C8 C7 C12 Cl5 -179.72(13) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C8 C9 C10 Cl7 -178.46(14) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C21 P1 C27 C28 -56.15(17) . . . . ?
C21 P1 C27 C32 127.95(16) . . . . ?
C21 P1 C13 O5 59.96(12) . . . . ?
C21 P1 C13 C14 -179.25(12) . . . . ?
C21 P1 C33 C34 -3.09(18) . . . . ?
C21 P1 C33 C38 175.56(15) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C21 C26 C25 C24 0.3(3) . . . . ?
C7 C8 C9 Cl8 -178.24(14) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C7 C12 C11 Cl6 -178.02(13) . . . . ?
C7 C12 C11 C10 1.7(3) . . . . ?
C1 C2 C3 Cl4 178.92(14) . . . . ?
C1 C2 C3 C4 -2.4(3) . . . . ?
C1 C6 C5 Cl2 175.84(14) . . . . ?
C1 C6 C5 C4 -3.3(3) . . . . ?
C9 C8 C7 O3 178.99(16) . . . . ?
C9 C8 C7 C12 -1.8(3) . . . . ?
C9 C10 C11 Cl6 177.42(14) . . . . ?
C9 C10 C11 C12 -2.3(3) . . . . ?
C27 P1 C21 C22 -28.67(17) . . . . ?
C27 P1 C21 C26 154.14(14) . . . . ?
C27 P1 C13 O5 -57.74(13) . . . . ?
C27 P1 C13 C14 63.04(14) . . . . ?
C27 P1 C33 C34 118.37(16) . . . . ?
C27 P1 C33 C38 -62.97(18) . . . . ?
C27 C28 C29 C30 -0.9(3) . . . . ?
C27 C32 C31 C30 -0.5(3) . . . . ?
C3 C2 C1 O1 177.21(16) . . . . ?
C3 C2 C1 C6 -0.8(3) . . . . ?
C3 C4 C5 Cl2 -178.94(15) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C14 C19 C18 C17 0.1(3) . . . . ?
C13 P1 C21 C22 -145.76(15) . . . . ?
C13 P1 C21 C26 37.04(16) . . . . ?
C13 P1 C27 C28 60.22(16) . . . . ?
C13 P1 C27 C32 -115.69(17) . . . . ?
C13 P1 C33 C34 -120.84(15) . . . . ?
C13 P1 C33 C38 57.82(18) . . . . ?
C13 C14 C15 C16 -178.62(17) . . . . ?
C13 C14 C19 C18 178.63(17) . . . . ?
C22 C21 C26 C25 0.0(3) . . . . ?
C34 C33 C38 C37 1.2(3) . . . . ?
C26 C21 C22 C23 -0.1(3) . . . . ?
C26 C25 C24 C23 -0.6(3) . . . . ?
C15 C14 C13 P1 105.78(17) . . . . ?
C15 C14 C13 O5 -140.16(17) . . . . ?
C15 C14 C19 C18 -1.5(3) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C15 C16 C17 C20 179.8(2) . . . . ?
C19 C14 C13 P1 -74.38(19) . . . . ?
C19 C14 C13 O5 39.7(2) . . . . ?
C19 C14 C15 C16 1.5(3) . . . . ?
C19 C18 C17 C16 1.3(3) . . . . ?
C19 C18 C17 C20 -179.76(19) . . . . ?
C25 C24 C23 C22 0.6(3) . . . . ?
C33 P1 C21 C22 94.53(16) . . . . ?
C33 P1 C21 C26 -82.67(16) . . . . ?
C33 P1 C27 C28 -177.82(14) . . . . ?
C33 P1 C27 C32 6.27(19) . . . . ?
C33 P1 C13 O5 179.20(11) . . . . ?
C33 P1 C13 C14 -60.02(14) . . . . ?
C33 C34 C35 C36 -1.2(3) . . . . ?
C33 C38 C37 C36 -0.7(3) . . . . ?
C5 C4 C3 Cl4 -178.71(15) . . . . ?
C5 C4 C3 C2 2.6(3) . . . . ?
C28 C27 C32 C31 -1.2(3) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
C32 C27 C28 C29 2.0(3) . . . . ?
C32 C31 C30 C29 1.6(4) . . . . ?
C35 C34 C33 P1 178.42(15) . . . . ?
C35 C34 C33 C38 -0.2(3) . . . . ?
C35 C36 C37 C38 -0.8(3) . . . . ?
C37 C36 C35 C34 1.8(3) . . . . ?
