#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:02:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178970 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/99/4119997.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_4119997
loop_
_publ_author_name
'Chuandong Dou'
'Shohei Saito'
'Shigehiro Yamaguchi'
_publ_contact_author_address
'Nagoya University, Furo, Chikusa, Nagoya, Japan'
_publ_contact_author_email       yamaguchi@chem.nagoya-u.c.jp
_publ_contact_author_fax         +81-52-789-5947
_publ_contact_author_name        'Shigehiro Yamaguchi'
_publ_contact_author_phone       +81-52-789-2291
_publ_section_title
;
 A Pentacoordinate Boron-Containing π-Electron System with Cl-B-Cl
 Three-Center Four-Electron Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9346
_journal_page_last               9349
_journal_paper_doi               10.1021/ja404724f
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C76 H62 B2 Cl4 O4, 3(C H Cl3)'
_chemical_formula_sum            'C79 H65 B2 Cl13 O4'
_chemical_formula_weight         1560.78
_chemical_name_systematic
;
6,13-Bis(1,8-dichloro-4,5-dimesityloxyanthr-9-yl)-
6,13-dihydro-6,13-diboraanthracene 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-05-04 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 106.1668(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.553(4)
_cell_length_b                   14.752(3)
_cell_length_c                   17.366(4)
_cell_measurement_reflns_used    7659
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.9975
_cell_measurement_theta_min      1.4565
_cell_volume                     3580.8(15)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30391
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6498
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1402P)²+9.8757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2311
_refine_ls_wR_factor_ref         0.2393
_reflns_number_gt                5750
_reflns_number_total             6498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404724f_si_001_1.cif
_cod_data_source_block           compound4
_cod_database_code               4119997
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5724(3) 0.4998(3) 0.4530(3) 0.0220(9) Uani 1 1 d . . .
C1 C 0.4623(3) 0.4882(2) 0.4091(2) 0.0202(7) Uani 1 1 d . . .
C2 C 0.4290(3) 0.4786(3) 0.3252(2) 0.0250(8) Uani 1 1 d . . .
H1 H 0.4801 0.4755 0.2903 0.030 Uiso 1 1 calc R . .
C3 C 0.3319(3) 0.4730(3) 0.2865(2) 0.0279(9) Uani 1 1 d . . .
H2 H 0.3080 0.4654 0.2219 0.033 Uiso 1 1 calc R . .
C4 C 0.2654(3) 0.4770(3) 0.3300(3) 0.0284(9) Uani 1 1 d . . .
H3 H 0.1896 0.4741 0.2996 0.034 Uiso 1 1 calc R . .
C5 C 0.2969(3) 0.4848(3) 0.4132(2) 0.0258(8) Uani 1 1 d . . .
H4 H 0.2448 0.4865 0.4472 0.031 Uiso 1 1 calc R . .
C6 C 0.3938(3) 0.4905(2) 0.4535(2) 0.0207(7) Uani 1 1 d . . .
C7 C 0.6443(3) 0.5054(3) 0.3976(2) 0.0204(7) Uani 1 1 d . . .
C8 C 0.6626(3) 0.5887(2) 0.3636(2) 0.0205(8) Uani 1 1 d . . .
C9 C 0.6327(3) 0.6761(3) 0.3854(2) 0.0237(8) Uani 1 1 d . . .
C10 C 0.6566(3) 0.7556(3) 0.3563(3) 0.0276(9) Uani 1 1 d . . .
H5 H 0.6371 0.8191 0.3788 0.033 Uiso 1 1 calc R . .
C11 C 0.7062(3) 0.7567(3) 0.2972(3) 0.0292(9) Uani 1 1 d . . .
H6 H 0.7236 0.8202 0.2733 0.035 Uiso 1 1 calc R . .
C12 C 0.7320(3) 0.6758(3) 0.2707(2) 0.0246(8) Uani 1 1 d . . .
C13 C 0.7142(3) 0.5910(2) 0.3042(2) 0.0208(8) Uani 1 1 d . . .
C14 C 0.7475(3) 0.5110(2) 0.2791(2) 0.0207(7) Uani 1 1 d . . .
H7 H 0.7818 0.5128 0.2311 0.025 Uiso 1 1 calc R . .
C15 C 0.7371(3) 0.4289(2) 0.3150(2) 0.0195(7) Uani 1 1 d . . .
C16 C 0.7773(3) 0.3476(3) 0.2927(2) 0.0212(8) Uani 1 1 d . . .
C17 C 0.7789(3) 0.2685(3) 0.3335(2) 0.0244(8) Uani 1 1 d . . .
H8 H 0.8161 0.2096 0.3199 0.029 Uiso 1 1 calc R . .
C18 C 0.7309(3) 0.2651(3) 0.3940(2) 0.0249(8) Uani 1 1 d . . .
H9 H 0.7319 0.2029 0.4273 0.030 Uiso 1 1 calc R . .
C19 C 0.6839(3) 0.3380(3) 0.4109(2) 0.0236(8) Uani 1 1 d . . .
C20 C 0.6862(3) 0.4255(2) 0.3754(2) 0.0202(7) Uani 1 1 d . . .
O1 O 0.7783(2) 0.66974(18) 0.21181(18) 0.0288(7) Uani 1 1 d . . .
O2 O 0.8138(2) 0.35723(17) 0.22819(16) 0.0242(6) Uani 1 1 d . . .
C21 C 0.7643(3) 0.7415(3) 0.1566(2) 0.0259(8) Uani 1 1 d . . .
C22 C 0.6828(3) 0.7402(3) 0.0917(2) 0.0282(9) Uani 1 1 d . . .
C23 C 0.6727(3) 0.8080(3) 0.0347(2) 0.0306(9) Uani 1 1 d . . .
H10 H 0.6094 0.8089 -0.0160 0.037 Uiso 1 1 calc R . .
C24 C 0.7419(3) 0.8751(3) 0.0410(3) 0.0318(9) Uani 1 1 d . . .
C25 C 0.8222(3) 0.8733(3) 0.1065(3) 0.0319(9) Uani 1 1 d . . .
H11 H 0.8765 0.9250 0.1118 0.038 Uiso 1 1 calc R . .
C26 C 0.8350(3) 0.8068(3) 0.1658(3) 0.0282(9) Uani 1 1 d . . .
C27 C 0.6085(4) 0.6661(3) 0.0841(3) 0.0377(10) Uani 1 1 d . . .
H12 H 0.6414 0.6020 0.0846 0.057 Uiso 1 1 calc R . .
H13 H 0.5541 0.6743 0.0296 0.057 Uiso 1 1 calc R . .
H14 H 0.5783 0.6704 0.1328 0.057 Uiso 1 1 calc R . .
C28 C 0.7293(4) 0.9480(3) -0.0225(3) 0.0454(12) Uani 1 1 d . . .
H15 H 0.6930 1.0041 -0.0066 0.068 Uiso 1 1 calc R . .
H16 H 0.6888 0.9219 -0.0785 0.068 Uiso 1 1 calc R . .
H17 H 0.7973 0.9690 -0.0269 0.068 Uiso 1 1 calc R . .
C29 C 0.9225(3) 0.8057(3) 0.2363(3) 0.0389(11) Uani 1 1 d . . .
H18 H 0.9017 0.8088 0.2901 0.058 Uiso 1 1 calc R . .
H19 H 0.9662 0.8622 0.2332 0.058 Uiso 1 1 calc R . .
H20 H 0.9613 0.7451 0.2355 0.058 Uiso 1 1 calc R . .
C30 C 0.8633(3) 0.2838(2) 0.2073(2) 0.0206(7) Uani 1 1 d . . .
C31 C 0.9611(3) 0.2767(3) 0.2433(2) 0.0238(8) Uani 1 1 d . . .
C32 C 1.0114(3) 0.2083(3) 0.2168(2) 0.0238(8) Uani 1 1 d . . .
H21 H 1.0878 0.2022 0.2432 0.029 Uiso 1 1 calc R . .
C33 C 0.9652(3) 0.1482(2) 0.1573(2) 0.0226(8) Uani 1 1 d . . .
C34 C 0.8670(3) 0.1567(3) 0.1238(2) 0.0244(8) Uani 1 1 d . . .
H22 H 0.8307 0.1097 0.0773 0.029 Uiso 1 1 calc R . .
C35 C 0.8138(3) 0.2239(3) 0.1481(2) 0.0237(8) Uani 1 1 d . . .
C36 C 1.0113(3) 0.3407(3) 0.3097(3) 0.0379(10) Uani 1 1 d . . .
H23 H 0.9763 0.4044 0.3009 0.057 Uiso 1 1 calc R . .
H24 H 1.0833 0.3490 0.3091 0.057 Uiso 1 1 calc R . .
H25 H 1.0093 0.3135 0.3657 0.057 Uiso 1 1 calc R . .
C37 C 1.0216(3) 0.0734(3) 0.1308(3) 0.0307(9) Uani 1 1 d . . .
H26 H 1.0831 0.1014 0.1187 0.046 Uiso 1 1 calc R . .
H27 H 0.9782 0.0423 0.0782 0.046 Uiso 1 1 calc R . .
H28 H 1.0426 0.0244 0.1769 0.046 Uiso 1 1 calc R . .
C38 C 0.7078(3) 0.2318(3) 0.1118(3) 0.0357(10) Uani 1 1 d . . .
H29 H 0.6837 0.1776 0.0712 0.054 Uiso 1 1 calc R . .
H30 H 0.6920 0.2942 0.0809 0.054 Uiso 1 1 calc R . .
H31 H 0.6730 0.2290 0.1578 0.054 Uiso 1 1 calc R . .
Cl1 Cl 0.56424(7) 0.68446(6) 0.45242(6) 0.0282(3) Uani 1 1 d . . .
Cl2 Cl 0.61774(8) 0.32232(7) 0.47932(6) 0.0321(3) Uani 1 1 d . . .
C39 C 1.0406(4) 0.5805(4) 0.1497(3) 0.0493(13) Uani 1 1 d . . .
H32 H 1.1072 0.6198 0.1616 0.059 Uiso 1 1 calc R . .
Cl3 Cl 0.95035(10) 0.64081(10) 0.07958(9) 0.0552(4) Uani 1 1 d . . .
Cl4 Cl 1.00996(13) 0.56924(10) 0.23986(10) 0.0633(4) Uani 1 1 d . . .
Cl5 Cl 1.06112(15) 0.47424(13) 0.11316(12) 0.0804(6) Uani 1 1 d . . .
Cl6 Cl 0.9024(2) 0.5974(3) 0.4741(2) 0.0781(11) Uani 0.50 1 d PD . 1
Cl7 Cl 1.0858(3) 0.5310(4) 0.4772(5) 0.128(2) Uani 0.50 1 d PD . 1
C40 C 0.9698(10) 0.5049(12) 0.4605(9) 0.113(8) Uani 0.50 1 d PD . 1
Cl8 Cl 0.9474(7) 0.4159(4) 0.5142(6) 0.175(4) Uani 0.50 1 d PD . 1
H33 H 0.9391(17) 0.4862(17) 0.3925(9) 0.210 Uiso 0.50 1 d PD A 1
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
C6 B1 C1 119.5(3) 3_666 .
C6 B1 C7 123.2(3) 3_666 .
C1 B1 C7 117.3(3) . .
C2 C1 C6 118.3(4) . .
C2 C1 B1 121.3(3) . .
C6 C1 B1 120.4(3) . .
C3 C2 C1 121.1(4) . .
C3 C2 H1 119.4 . .
C1 C2 H1 119.4 . .
C4 C3 C2 120.3(4) . .
C4 C3 H2 119.8 . .
C2 C3 H2 119.8 . .
C3 C4 C5 119.4(4) . .
C3 C4 H3 120.3 . .
C5 C4 H3 120.3 . .
C6 C5 C4 121.4(4) . .
C6 C5 H4 119.3 . .
C4 C5 H4 119.3 . .
C5 C6 C1 119.4(3) . .
C5 C6 B1 120.5(3) . 3_666
C1 C6 B1 120.0(3) . 3_666
C8 C7 C20 117.4(3) . .
C8 C7 B1 121.4(3) . .
C20 C7 B1 121.0(3) . .
C7 C8 C13 121.0(3) . .
C7 C8 C9 123.9(3) . .
C13 C8 C9 115.1(3) . .
C10 C9 C8 123.0(4) . .
C10 C9 Cl1 116.3(3) . .
C8 C9 Cl1 120.7(3) . .
C9 C10 C11 121.1(4) . .
C9 C10 H5 119.5 . .
C11 C10 H5 119.5 . .
C12 C11 C10 118.6(4) . .
C12 C11 H6 120.7 . .
C10 C11 H6 120.7 . .
C11 C12 O1 122.9(4) . .
C11 C12 C13 121.9(4) . .
O1 C12 C13 115.2(3) . .
C14 C13 C12 119.6(3) . .
C14 C13 C8 120.2(3) . .
C12 C13 C8 120.1(3) . .
C15 C14 C13 120.4(3) . .
C15 C14 H7 119.8 . .
C13 C14 H7 119.8 . .
C14 C15 C16 120.2(3) . .
C14 C15 C20 119.9(3) . .
C16 C15 C20 119.9(3) . .
C17 C16 O2 123.9(3) . .
C17 C16 C15 121.6(3) . .
O2 C16 C15 114.4(3) . .
C16 C17 C18 118.4(3) . .
C16 C17 H8 120.8 . .
C18 C17 H8 120.8 . .
C19 C18 C17 121.2(4) . .
C19 C18 H9 119.4 . .
C17 C18 H9 119.4 . .
C18 C19 C20 123.4(3) . .
C18 C19 Cl2 116.9(3) . .
C20 C19 Cl2 119.7(3) . .
C7 C20 C19 124.4(3) . .
C7 C20 C15 120.7(3) . .
C19 C20 C15 114.8(3) . .
C12 O1 C21 116.8(3) . .
C16 O2 C30 118.3(3) . .
C26 C21 C22 122.8(4) . .
C26 C21 O1 118.9(4) . .
C22 C21 O1 118.2(3) . .
C23 C22 C21 117.8(4) . .
C23 C22 C27 121.8(4) . .
C21 C22 C27 120.4(4) . .
C22 C23 C24 121.7(4) . .
C22 C23 H10 119.1 . .
C24 C23 H10 119.1 . .
C25 C24 C23 118.4(4) . .
C25 C24 C28 121.0(4) . .
C23 C24 C28 120.6(4) . .
C24 C25 C26 121.9(4) . .
C24 C25 H11 119.1 . .
C26 C25 H11 119.1 . .
C21 C26 C25 117.4(4) . .
C21 C26 C29 121.3(4) . .
C25 C26 C29 121.3(4) . .
C22 C27 H12 109.5 . .
C22 C27 H13 109.5 . .
H12 C27 H13 109.5 . .
C22 C27 H14 109.5 . .
H12 C27 H14 109.5 . .
H13 C27 H14 109.5 . .
C24 C28 H15 109.5 . .
C24 C28 H16 109.5 . .
H15 C28 H16 109.5 . .
C24 C28 H17 109.5 . .
H15 C28 H17 109.5 . .
H16 C28 H17 109.5 . .
C26 C29 H18 109.5 . .
C26 C29 H19 109.5 . .
H18 C29 H19 109.5 . .
C26 C29 H20 109.5 . .
H18 C29 H20 109.5 . .
H19 C29 H20 109.5 . .
C31 C30 C35 122.5(3) . .
C31 C30 O2 118.5(3) . .
C35 C30 O2 118.9(3) . .
C30 C31 C32 118.0(4) . .
C30 C31 C36 120.8(3) . .
C32 C31 C36 121.1(4) . .
C33 C32 C31 121.3(4) . .
C33 C32 H21 119.4 . .
C31 C32 H21 119.4 . .
C32 C33 C34 118.8(3) . .
C32 C33 C37 120.0(4) . .
C34 C33 C37 121.1(4) . .
C33 C34 C35 122.0(4) . .
C33 C34 H22 119.0 . .
C35 C34 H22 119.0 . .
C34 C35 C30 117.3(4) . .
C34 C35 C38 121.4(4) . .
C30 C35 C38 121.4(4) . .
C31 C36 H23 109.5 . .
C31 C36 H24 109.5 . .
H23 C36 H24 109.5 . .
C31 C36 H25 109.5 . .
H23 C36 H25 109.5 . .
H24 C36 H25 109.5 . .
C33 C37 H26 109.5 . .
C33 C37 H27 109.5 . .
H26 C37 H27 109.5 . .
C33 C37 H28 109.5 . .
H26 C37 H28 109.5 . .
H27 C37 H28 109.5 . .
C35 C38 H29 109.5 . .
C35 C38 H30 109.5 . .
H29 C38 H30 109.5 . .
C35 C38 H31 109.5 . .
H29 C38 H31 109.5 . .
H30 C38 H31 109.5 . .
Cl5 C39 Cl4 110.6(3) . .
Cl5 C39 Cl3 111.8(3) . .
Cl4 C39 Cl3 109.8(3) . .
Cl5 C39 H32 108.2 . .
Cl4 C39 H32 108.2 . .
Cl3 C39 H32 108.2 . .
C40 Cl6 Cl7 49.3(6) . 3_766
C40 Cl6 Cl8 48.8(5) . 3_766
Cl7 Cl6 Cl8 84.9(2) 3_766 3_766
Cl8 Cl7 C40 78.0(8) 3_766 3_766
Cl8 Cl7 C40 71.7(8) 3_766 .
C40 Cl7 C40 51.0(10) 3_766 .
Cl8 Cl7 Cl6 132.6(6) 3_766 3_766
C40 Cl7 Cl6 54.7(7) 3_766 3_766
C40 Cl7 Cl6 79.9(7) . 3_766
C40 C40 Cl7 66.9(12) 3_766 3_766
C40 C40 Cl8 66.6(10) 3_766 3_766
Cl7 C40 Cl8 121.4(9) 3_766 3_766
C40 C40 Cl7 62.2(10) 3_766 .
Cl7 C40 Cl7 129.0(10) 3_766 .
Cl8 C40 Cl7 33.3(4) 3_766 .
C40 C40 Cl8 63.2(13) 3_766 .
Cl7 C40 Cl8 33.4(4) 3_766 .
Cl8 C40 Cl8 129.9(10) 3_766 .
Cl7 C40 Cl8 115.0(11) . .
C40 C40 Cl6 99.8(12) 3_766 .
Cl7 C40 Cl6 76.0(6) 3_766 .
Cl8 C40 Cl6 78.7(7) 3_766 .
Cl7 C40 Cl6 112.1(9) . .
Cl8 C40 Cl6 109.4(8) . .
C40 C40 H33 156(2) 3_766 .
Cl7 C40 H33 118.5(16) 3_766 .
Cl8 C40 H33 118.8(17) 3_766 .
Cl7 C40 H33 108.1(15) . .
Cl8 C40 H33 107.1(16) . .
Cl6 C40 H33 104.5(17) . .
Cl7 Cl8 C40 74.9(7) 3_766 3_766
Cl7 Cl8 C40 68.5(7) 3_766 .
C40 Cl8 C40 50.1(10) 3_766 .
Cl7 Cl8 Cl6 127.4(7) 3_766 3_766
C40 Cl8 Cl6 52.4(6) 3_766 3_766
C40 Cl8 Cl6 77.1(6) . 3_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C6 1.567(6) 3_666
B1 C1 1.581(6) .
B1 C7 1.609(5) .
C1 C2 1.409(5) .
C1 C6 1.420(5) .
C2 C3 1.388(6) .
C2 H1 1.0830 .
C3 C4 1.385(6) .
C3 H2 1.0830 .
C4 C5 1.393(6) .
C4 H3 1.0830 .
C5 C6 1.392(6) .
C5 H4 1.0830 .
C6 B1 1.567(6) 3_666
C7 C8 1.420(5) .
C7 C20 1.428(5) .
C8 C13 1.435(5) .
C8 C9 1.445(5) .
C9 C10 1.361(6) .
C9 Cl1 1.734(4) .
C10 C11 1.409(6) .
C10 H5 1.0830 .
C11 C12 1.369(5) .
C11 H6 1.0830 .
C12 O1 1.377(5) .
C12 C13 1.432(5) .
C13 C14 1.392(5) .
C14 C15 1.391(5) .
C14 H7 1.0830 .
C15 C16 1.434(5) .
C15 C20 1.445(5) .
C16 C17 1.362(5) .
C16 O2 1.373(4) .
C17 C18 1.416(5) .
C17 H8 1.0830 .
C18 C19 1.350(6) .
C18 H9 1.0830 .
C19 C20 1.434(5) .
C19 Cl2 1.741(4) .
O1 C21 1.405(5) .
O2 C30 1.403(4) .
C21 C26 1.387(6) .
C21 C22 1.390(6) .
C22 C23 1.385(6) .
C22 C27 1.517(6) .
C23 C24 1.395(6) .
C23 H10 1.0830 .
C24 C25 1.385(7) .
C24 C28 1.515(6) .
C25 C26 1.398(6) .
C25 H11 1.0830 .
C26 C29 1.501(6) .
C27 H12 1.0590 .
C27 H13 1.0590 .
C27 H14 1.0590 .
C28 H15 1.0590 .
C28 H16 1.0590 .
C28 H17 1.0590 .
C29 H18 1.0590 .
C29 H19 1.0590 .
C29 H20 1.0590 .
C30 C31 1.391(6) .
C30 C35 1.394(6) .
C31 C32 1.398(5) .
C31 C36 1.511(6) .
C32 C33 1.385(6) .
C32 H21 1.0830 .
C33 C34 1.392(6) .
C33 C37 1.520(5) .
C34 C35 1.394(5) .
C34 H22 1.0830 .
C35 C38 1.499(6) .
C36 H23 1.0590 .
C36 H24 1.0590 .
C36 H25 1.0590 .
C37 H26 1.0590 .
C37 H27 1.0590 .
C37 H28 1.0590 .
C38 H29 1.0590 .
C38 H30 1.0590 .
C38 H31 1.0590 .
C39 Cl5 1.747(6) .
C39 Cl4 1.752(6) .
C39 Cl3 1.763(6) .
C39 H32 1.0990 .
Cl6 C40 1.735(16) .
Cl6 Cl7 2.063(8) 3_766
Cl6 Cl8 2.147(10) 3_766
Cl7 Cl8 0.954(7) 3_766
Cl7 C40 1.612(16) 3_766
Cl7 C40 1.676(14) .
Cl7 Cl6 2.063(8) 3_766
C40 C40 1.42(3) 3_766
C40 Cl7 1.612(16) 3_766
C40 Cl8 1.648(16) 3_766
C40 Cl8 1.695(18) .
C40 H33 1.173(15) .
Cl8 Cl7 0.954(7) 3_766
Cl8 C40 1.648(16) 3_766
Cl8 Cl6 2.147(10) 3_766
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_4
C6 B1 C1 C2 -179.5(3) 3_666 .
C7 B1 C1 C2 3.1(5) . .
C6 B1 C1 C6 2.8(6) 3_666 .
C7 B1 C1 C6 -174.6(3) . .
C6 C1 C2 C3 1.0(5) . .
B1 C1 C2 C3 -176.7(3) . .
C1 C2 C3 C4 0.2(6) . .
C2 C3 C4 C5 -1.3(6) . .
C3 C4 C5 C6 1.3(6) . .
C4 C5 C6 C1 -0.1(6) . .
C4 C5 C6 B1 179.4(4) . 3_666
C2 C1 C6 C5 -1.0(5) . .
B1 C1 C6 C5 176.7(3) . .
C2 C1 C6 B1 179.4(3) . 3_666
B1 C1 C6 B1 -2.8(6) . 3_666
C6 B1 C7 C8 -92.0(4) 3_666 .
C1 B1 C7 C8 85.3(4) . .
C6 B1 C7 C20 93.0(4) 3_666 .
C1 B1 C7 C20 -89.7(4) . .
C20 C7 C8 C13 5.3(5) . .
B1 C7 C8 C13 -169.8(3) . .
C20 C7 C8 C9 -174.2(3) . .
B1 C7 C8 C9 10.6(6) . .
C7 C8 C9 C10 175.4(4) . .
C13 C8 C9 C10 -4.2(6) . .
C7 C8 C9 Cl1 -3.9(5) . .
C13 C8 C9 Cl1 176.5(3) . .
C8 C9 C10 C11 5.2(6) . .
Cl1 C9 C10 C11 -175.5(3) . .
C9 C10 C11 C12 -1.4(7) . .
C10 C11 C12 O1 178.3(4) . .
C10 C11 C12 C13 -3.2(6) . .
C11 C12 C13 C14 -175.6(4) . .
O1 C12 C13 C14 3.0(5) . .
C11 C12 C13 C8 4.1(6) . .
O1 C12 C13 C8 -177.3(3) . .
C7 C8 C13 C14 -0.2(6) . .
C9 C8 C13 C14 179.3(3) . .
C7 C8 C13 C12 -180.0(3) . .
C9 C8 C13 C12 -0.4(5) . .
C12 C13 C14 C15 175.3(3) . .
C8 C13 C14 C15 -4.5(6) . .
C13 C14 C15 C16 -175.7(3) . .
C13 C14 C15 C20 3.9(5) . .
C14 C15 C16 C17 171.7(4) . .
C20 C15 C16 C17 -7.9(6) . .
C14 C15 C16 O2 -7.9(5) . .
C20 C15 C16 O2 172.5(3) . .
O2 C16 C17 C18 -174.0(4) . .
C15 C16 C17 C18 6.5(6) . .
C16 C17 C18 C19 0.5(6) . .
C17 C18 C19 C20 -6.1(6) . .
C17 C18 C19 Cl2 173.8(3) . .
C8 C7 C20 C19 172.6(4) . .
B1 C7 C20 C19 -12.2(6) . .
C8 C7 C20 C15 -5.9(5) . .
B1 C7 C20 C15 169.3(3) . .
C18 C19 C20 C7 -174.1(4) . .
Cl2 C19 C20 C7 6.0(5) . .
C18 C19 C20 C15 4.5(6) . .
Cl2 C19 C20 C15 -175.4(3) . .
C14 C15 C20 C7 1.4(5) . .
C16 C15 C20 C7 -179.0(3) . .
C14 C15 C20 C19 -177.2(3) . .
C16 C15 C20 C19 2.4(5) . .
C11 C12 O1 C21 -26.0(6) . .
C13 C12 O1 C21 155.4(3) . .
C17 C16 O2 C30 -6.0(5) . .
C15 C16 O2 C30 173.6(3) . .
C12 O1 C21 C26 101.3(4) . .
C12 O1 C21 C22 -83.2(4) . .
C26 C21 C22 C23 -0.5(6) . .
O1 C21 C22 C23 -175.8(3) . .
C26 C21 C22 C27 179.0(4) . .
O1 C21 C22 C27 3.8(6) . .
C21 C22 C23 C24 0.8(6) . .
C27 C22 C23 C24 -178.8(4) . .
C22 C23 C24 C25 -0.4(6) . .
C22 C23 C24 C28 179.6(4) . .
C23 C24 C25 C26 -0.2(6) . .
C28 C24 C25 C26 179.8(4) . .
C22 C21 C26 C25 -0.1(6) . .
O1 C21 C26 C25 175.2(3) . .
C22 C21 C26 C29 -179.4(4) . .
O1 C21 C26 C29 -4.2(6) . .
C24 C25 C26 C21 0.4(6) . .
C24 C25 C26 C29 179.8(4) . .
C16 O2 C30 C31 -88.5(4) . .
C16 O2 C30 C35 95.2(4) . .
C35 C30 C31 C32 1.9(6) . .
O2 C30 C31 C32 -174.2(3) . .
C35 C30 C31 C36 -177.4(4) . .
O2 C30 C31 C36 6.4(6) . .
C30 C31 C32 C33 -1.0(6) . .
C36 C31 C32 C33 178.4(4) . .
C31 C32 C33 C34 0.0(6) . .
C31 C32 C33 C37 -178.9(4) . .
C32 C33 C34 C35 0.1(6) . .
C37 C33 C34 C35 179.0(4) . .
C33 C34 C35 C30 0.8(6) . .
C33 C34 C35 C38 -179.5(4) . .
C31 C30 C35 C34 -1.8(6) . .
O2 C30 C35 C34 174.3(3) . .
C31 C30 C35 C38 178.4(4) . .
O2 C30 C35 C38 -5.5(6) . .
Cl8 Cl7 C40 C40 -89.3(13) 3_766 3_766
Cl6 Cl7 C40 C40 52.3(12) 3_766 3_766
Cl8 Cl7 C40 Cl7 -89.3(13) 3_766 3_766
C40 Cl7 C40 Cl7 0.0 3_766 3_766
Cl6 Cl7 C40 Cl7 52.3(12) 3_766 3_766
C40 Cl7 C40 Cl8 89.3(13) 3_766 3_766
Cl6 Cl7 C40 Cl8 141.6(9) 3_766 3_766
Cl8 Cl7 C40 Cl8 -125.4(9) 3_766 .
C40 Cl7 C40 Cl8 -36.1(9) 3_766 .
Cl6 Cl7 C40 Cl8 16.2(7) 3_766 .
Cl8 Cl7 C40 Cl6 0.3(10) 3_766 .
C40 Cl7 C40 Cl6 89.6(11) 3_766 .
Cl6 Cl7 C40 Cl6 141.9(9) 3_766 .
Cl7 Cl6 C40 C40 -63.0(13) 3_766 3_766
Cl8 Cl6 C40 C40 63.6(11) 3_766 3_766
Cl8 Cl6 C40 Cl7 126.6(9) 3_766 3_766
Cl7 Cl6 C40 Cl8 -126.6(9) 3_766 3_766
Cl7 Cl6 C40 Cl7 -126.8(11) 3_766 .
Cl8 Cl6 C40 Cl7 -0.2(5) 3_766 .
Cl7 Cl6 C40 Cl8 1.9(5) 3_766 .
Cl8 Cl6 C40 Cl8 128.5(10) 3_766 .
C40 C40 Cl8 Cl7 88.0(13) 3_766 3_766
Cl8 C40 Cl8 Cl7 88.0(13) 3_766 3_766
Cl7 C40 Cl8 Cl7 123.7(10) . 3_766
Cl6 C40 Cl8 Cl7 -3.4(9) . 3_766
Cl7 C40 Cl8 C40 -88.0(13) 3_766 3_766
Cl8 C40 Cl8 C40 0.000(3) 3_766 3_766
Cl7 C40 Cl8 C40 35.7(7) . 3_766
Cl6 C40 Cl8 C40 -91.4(11) . 3_766
C40 C40 Cl8 Cl6 -51.4(10) 3_766 3_766
Cl7 C40 Cl8 Cl6 -139.4(10) 3_766 3_766
Cl8 C40 Cl8 Cl6 -51.4(10) 3_766 3_766
Cl7 C40 Cl8 Cl6 -15.7(7) . 3_766
Cl6 C40 Cl8 Cl6 -142.8(7) . 3_766
