#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/65/4346521.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_4346521
loop_
_publ_author_name
'Osman, Khalid M.'
'Powell, Douglas R.'
'Wehmschulte, Rudolf J.'
_publ_section_title
;
 Synthesis and reactivity of indium(I)
 1-carba-closo-undecachlorododecaborate.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9195
_journal_page_last               9200
_journal_paper_doi               10.1021/acs.inorgchem.5b01629
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'In, C26 H27 P, C H B11 Cl11, 0.5(C6 H5 F)'
_chemical_formula_sum            'C30 H30.5 B11 Cl11 F0.5 In P'
_chemical_formula_weight         1055.19
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                92.3625(14)
_cell_angle_beta                 109.8192(13)
_cell_angle_gamma                101.0265(13)
_cell_formula_units_Z            2
_cell_length_a                   12.0234(9)
_cell_length_b                   13.6914(10)
_cell_length_c                   14.0875(10)
_cell_measurement_reflns_used    7772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.93
_cell_measurement_theta_min      2.33
_cell_volume                     2127.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55375
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.205
_diffrn_reflns_theta_min         1.525
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       block
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         12937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0234
_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)+(0.0270P)²+0.8900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11532
_reflns_number_total             12937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01629_si_002.cif
_cod_data_source_block           compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C30 H30.50 B11 Cl11 F0.50 In P'
_cod_database_code               4346521
_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_min   0.679
_shelx_estimated_absorpt_t_max   0.779
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
In1 In 0.32403(2) 0.56683(2) 0.34000(2) 0.02008(3) Uani 1 1 d . . . . .
P1 P 0.03210(3) 0.62244(3) 0.10224(3) 0.01532(6) Uani 1 1 d . . . . .
C1 C 0.02523(12) 0.54350(10) 0.19772(11) 0.0186(3) Uani 1 1 d . . . . .
C2 C 0.03498(12) 0.48134(11) 0.25691(11) 0.0195(3) Uani 1 1 d . . . . .
C3 C 0.05054(12) 0.41539(11) 0.33471(11) 0.0200(3) Uani 1 1 d . . . . .
C4 C 0.08979(15) 0.45641(14) 0.43578(13) 0.0312(3) Uani 1 1 d . . . . .
H4 H 0.1042 0.5269 0.4517 0.037 Uiso 1 1 calc R U . . .
C5 C 0.10798(19) 0.39544(18) 0.51321(15) 0.0463(5) Uani 1 1 d . . . . .
H5 H 0.1362 0.4240 0.5820 0.056 Uiso 1 1 calc R U . . .
C6 C 0.08495(19) 0.29307(17) 0.49005(17) 0.0471(5) Uani 1 1 d . . . . .
H6 H 0.0962 0.2510 0.5430 0.057 Uiso 1 1 calc R U . . .
C7 C 0.04551(17) 0.25127(14) 0.39004(17) 0.0398(4) Uani 1 1 d . . . . .
H7 H 0.0300 0.1807 0.3747 0.048 Uiso 1 1 calc R U . . .
C8 C 0.02849(14) 0.31154(12) 0.31210(14) 0.0280(3) Uani 1 1 d . . . . .
H8 H 0.0020 0.2825 0.2436 0.034 Uiso 1 1 calc R U . . .
C9 C -0.05228(11) 0.71981(10) 0.10916(10) 0.0155(2) Uani 1 1 d . . . . .
C10 C -0.14442(12) 0.71392(11) 0.15103(10) 0.0176(2) Uani 1 1 d . . . . .
C11 C -0.19372(13) 0.79768(11) 0.15532(10) 0.0195(3) Uani 1 1 d . . . . .
H11 H -0.2548 0.7940 0.1845 0.023 Uiso 1 1 calc R U . . .
C12 C -0.15714(13) 0.88634(11) 0.11871(10) 0.0198(3) Uani 1 1 d . . . . .
C13 C -0.07469(12) 0.88688(10) 0.06940(10) 0.0189(3) Uani 1 1 d . . . . .
H13 H -0.0526 0.9450 0.0396 0.023 Uiso 1 1 calc R U . . .
C14 C -0.02326(12) 0.80515(10) 0.06210(10) 0.0169(2) Uani 1 1 d . . . . .
C15 C -0.19289(14) 0.62148(12) 0.19169(12) 0.0239(3) Uani 1 1 d . . . . .
H15A H -0.1319 0.6126 0.2557 0.036 Uiso 1 1 calc R U . . .
H15B H -0.2116 0.5628 0.1422 0.036 Uiso 1 1 calc R U . . .
H15C H -0.2667 0.6290 0.2037 0.036 Uiso 1 1 calc R U . . .
C16 C -0.20738(15) 0.97708(12) 0.12989(12) 0.0260(3) Uani 1 1 d . . . . .
H16A H -0.2818 0.9568 0.1450 0.039 Uiso 1 1 calc R U . . .
H16B H -0.2255 1.0081 0.0665 0.039 Uiso 1 1 calc R U . . .
H16C H -0.1476 1.0253 0.1855 0.039 Uiso 1 1 calc R U . . .
C17 C 0.06162(13) 0.81125(11) 0.00315(11) 0.0210(3) Uani 1 1 d . . . . .
H17A H 0.0433 0.8592 -0.0467 0.031 Uiso 1 1 calc R U . . .
H17B H 0.0511 0.7451 -0.0321 0.031 Uiso 1 1 calc R U . . .
H17C H 0.1455 0.8335 0.0501 0.031 Uiso 1 1 calc R U . . .
C18 C 0.19309(11) 0.68689(10) 0.16988(10) 0.0149(2) Uani 1 1 d . . . . .
C19 C 0.23515(12) 0.75327(10) 0.26093(10) 0.0167(2) Uani 1 1 d . . . . .
C20 C 0.35984(13) 0.79209(10) 0.30798(10) 0.0188(3) Uani 1 1 d . . . . .
H20 H 0.3878 0.8370 0.3686 0.023 Uiso 1 1 calc R U . . .
C21 C 0.44426(13) 0.76721(11) 0.26909(11) 0.0207(3) Uani 1 1 d . . . . .
C22 C 0.40150(13) 0.70168(11) 0.17962(11) 0.0201(3) Uani 1 1 d . . . . .
H22 H 0.4580 0.6833 0.1526 0.024 Uiso 1 1 calc R U . . .
C23 C 0.27786(12) 0.66231(10) 0.12868(10) 0.0164(2) Uani 1 1 d . . . . .
C24 C 0.15305(13) 0.78575(12) 0.31068(11) 0.0218(3) Uani 1 1 d . . . . .
H24A H 0.2015 0.8180 0.3796 0.033 Uiso 1 1 calc R U . . .
H24B H 0.0938 0.7271 0.3138 0.033 Uiso 1 1 calc R U . . .
H24C H 0.1106 0.8333 0.2709 0.033 Uiso 1 1 calc R U . . .
C25 C 0.57736(14) 0.81204(13) 0.32094(13) 0.0298(3) Uani 1 1 d . . . . .
H25A H 0.6242 0.7629 0.3134 0.045 Uiso 1 1 calc R U . . .
H25B H 0.5946 0.8305 0.3933 0.045 Uiso 1 1 calc R U . . .
H25C H 0.5999 0.8719 0.2900 0.045 Uiso 1 1 calc R U . . .
C26 C 0.24006(13) 0.59587(11) 0.02986(11) 0.0214(3) Uani 1 1 d . . . . .
H26A H 0.1964 0.6298 -0.0263 0.032 Uiso 1 1 calc R U . . .
H26B H 0.1871 0.5328 0.0326 0.032 Uiso 1 1 calc R U . . .
H26C H 0.3122 0.5818 0.0192 0.032 Uiso 1 1 calc R U . . .
Cl2 Cl 0.45051(3) 0.39201(3) 0.04020(3) 0.02118(7) Uani 1 1 d . . . . .
Cl3 Cl 0.23259(3) 0.37032(2) 0.16232(3) 0.01935(6) Uani 1 1 d . . . . .
Cl4 Cl 0.17952(3) 0.12026(3) 0.22776(3) 0.02329(7) Uani 1 1 d . . . . .
Cl5 Cl 0.36508(4) -0.01282(3) 0.14695(3) 0.02588(8) Uani 1 1 d . . . . .
Cl6 Cl 0.53117(3) 0.15416(3) 0.02817(3) 0.02519(7) Uani 1 1 d . . . . .
Cl7 Cl 0.55859(3) 0.49683(2) 0.31182(3) 0.01987(7) Uani 1 1 d . . . . .
Cl8 Cl 0.38407(3) 0.32841(3) 0.43201(3) 0.02068(7) Uani 1 1 d . . . . .
Cl9 Cl 0.46227(3) 0.08066(3) 0.41849(3) 0.02406(7) Uani 1 1 d . . . . .
Cl10 Cl 0.68867(3) 0.10359(3) 0.29534(3) 0.02625(8) Uani 1 1 d . . . . .
Cl11 Cl 0.74328(3) 0.35947(3) 0.22693(3) 0.02256(7) Uani 1 1 d . . . . .
Cl12 Cl 0.69803(3) 0.31051(3) 0.46383(2) 0.02163(7) Uani 1 1 d . . . . .
C1A C 0.35934(12) 0.20765(10) 0.12875(10) 0.0159(2) Uani 1 1 d . . . . .
H1A H 0.2978(16) 0.1879(13) 0.0653(14) 0.022(4) Uiso 1 1 d . . . . .
B2 B 0.46255(13) 0.31747(11) 0.14101(11) 0.0156(3) Uani 1 1 d . . . . .
B3 B 0.35400(13) 0.30738(11) 0.20326(11) 0.0149(3) Uani 1 1 d . . . . .
B4 B 0.32611(13) 0.18239(11) 0.23589(11) 0.0159(3) Uani 1 1 d . . . . .
B5 B 0.41872(14) 0.11512(11) 0.19417(12) 0.0176(3) Uani 1 1 d . . . . .
B6 B 0.50287(14) 0.19860(12) 0.13542(12) 0.0173(3) Uani 1 1 d . . . . .
B7 B 0.50822(13) 0.36529(11) 0.27103(11) 0.0145(3) Uani 1 1 d . . . . .
B8 B 0.42390(13) 0.28206(11) 0.33014(11) 0.0152(3) Uani 1 1 d . . . . .
B9 B 0.46334(14) 0.16257(11) 0.32420(11) 0.0168(3) Uani 1 1 d . . . . .
B10 B 0.57294(14) 0.17252(12) 0.26206(12) 0.0171(3) Uani 1 1 d . . . . .
B11 B 0.60052(13) 0.29801(11) 0.22905(12) 0.0158(3) Uani 1 1 d . . . . .
B12 B 0.57578(13) 0.27528(11) 0.34531(11) 0.0151(3) Uani 1 1 d . . . . .
F1B F 0.2137(2) 0.0120(2) 0.4837(2) 0.0561(7) Uani 0.5 1 d . . P A 1
C1B C 0.11096(16) 0.00743(14) 0.49144(15) 0.0356(4) Uani 1 1 d . . . . .
H1B H 0.1882 0.0127 0.4856 0.043 Uiso 0.5 1 calc R U P A 2
C2B C 0.00789(16) -0.03158(13) 0.40771(14) 0.0342(4) Uani 1 1 d . . . . .
H2B H 0.0140 -0.0530 0.3450 0.041 Uiso 1 1 calc R U . . .
C3B C 0.10414(15) 0.03875(13) 0.58305(14) 0.0342(4) Uani 1 1 d . . . . .
H3B H 0.1760 0.0651 0.6396 0.041 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
In In -0.7276 1.3100 '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
C1 P1 C9 108.18(6) . .
C1 P1 C18 94.88(6) . .
C9 P1 C18 103.66(6) . .
C2 C1 P1 167.74(13) . .
C1 C2 C3 174.53(16) . .
C4 C3 C8 119.20(14) . .
C4 C3 C2 118.85(14) . .
C8 C3 C2 121.95(14) . .
C5 C4 C3 120.61(18) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C6 C5 C4 119.7(2) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C7 120.28(17) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C6 C7 C8 120.51(18) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C7 C8 C3 119.66(17) . .
C7 C8 H8 120.2 . .
C3 C8 H8 120.2 . .
C14 C9 C10 119.08(12) . .
C14 C9 P1 114.30(10) . .
C10 C9 P1 126.53(10) . .
C11 C10 C9 118.71(13) . .
C11 C10 C15 117.87(13) . .
C9 C10 C15 123.42(13) . .
C12 C11 C10 122.74(13) . .
C12 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
C13 C12 C11 117.24(13) . .
C13 C12 C16 121.51(13) . .
C11 C12 C16 121.23(14) . .
C12 C13 C14 122.33(13) . .
C12 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
C13 C14 C9 119.26(13) . .
C13 C14 C17 118.42(12) . .
C9 C14 C17 122.32(12) . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 119.30(12) . .
C23 C18 P1 116.16(10) . .
C19 C18 P1 124.45(10) . .
C20 C19 C18 118.90(12) . .
C20 C19 C24 117.28(12) . .
C18 C19 C24 123.82(12) . .
C21 C20 C19 122.34(13) . .
C21 C20 H20 118.8 . .
C19 C20 H20 118.8 . .
C20 C21 C22 118.08(13) . .
C20 C21 C25 120.69(14) . .
C22 C21 C25 121.22(14) . .
C21 C22 C23 121.84(13) . .
C21 C22 H22 119.1 . .
C23 C22 H22 119.1 . .
C22 C23 C18 119.52(12) . .
C22 C23 C26 117.95(12) . .
C18 C23 C26 122.52(12) . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C19 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
B3 C1A B2 62.97(8) . .
B3 C1A B4 62.86(8) . .
B2 C1A B4 115.27(10) . .
B3 C1A B5 114.92(10) . .
B2 C1A B5 114.85(10) . .
B4 C1A B5 62.94(9) . .
B3 C1A B6 114.95(10) . .
B2 C1A B6 62.69(9) . .
B4 C1A B6 115.17(10) . .
B5 C1A B6 62.76(9) . .
B3 C1A H1A 118.5(11) . .
B2 C1A H1A 116.9(11) . .
B4 C1A H1A 118.5(11) . .
B5 C1A H1A 117.4(11) . .
B6 C1A H1A 116.2(11) . .
C1A B2 Cl2 121.76(10) . .
C1A B2 B11 104.50(10) . .
Cl2 B2 B11 125.28(10) . .
C1A B2 B7 104.16(10) . .
Cl2 B2 B7 124.65(10) . .
B11 B2 B7 60.59(8) . .
C1A B2 B6 58.85(8) . .
Cl2 B2 B6 120.86(10) . .
B11 B2 B6 59.76(8) . .
B7 B2 B6 108.19(10) . .
C1A B2 B3 58.36(8) . .
Cl2 B2 B3 119.91(10) . .
B11 B2 B3 108.13(10) . .
B7 B2 B3 59.64(8) . .
B6 B2 B3 107.99(10) . .
C1A B3 B7 104.56(10) . .
C1A B3 Cl3 120.82(9) . .
B7 B3 Cl3 125.64(10) . .
C1A B3 B8 104.82(10) . .
B7 B3 B8 60.72(8) . .
Cl3 B3 B8 125.03(10) . .
C1A B3 B4 58.77(8) . .
B7 B3 B4 108.54(10) . .
Cl3 B3 B4 119.55(9) . .
B8 B3 B4 60.02(8) . .
C1A B3 B2 58.67(8) . .
B7 B3 B2 59.85(8) . .
Cl3 B3 B2 120.20(10) . .
B8 B3 B2 108.63(10) . .
B4 B3 B2 108.34(10) . .
C1A B4 Cl4 121.36(10) . .
C1A B4 B9 104.41(10) . .
Cl4 B4 B9 124.85(10) . .
C1A B4 B8 104.27(10) . .
Cl4 B4 B8 125.71(10) . .
B9 B4 B8 60.54(8) . .
C1A B4 B3 58.37(8) . .
Cl4 B4 B3 121.07(10) . .
B9 B4 B3 108.02(10) . .
B8 B4 B3 59.70(8) . .
C1A B4 B5 58.56(8) . .
Cl4 B4 B5 119.72(10) . .
B9 B4 B5 59.79(9) . .
B8 B4 B5 108.08(10) . .
B3 B4 B5 107.64(10) . .
C1A B5 Cl5 122.35(10) . .
C1A B5 B10 104.43(10) . .
Cl5 B5 B10 124.51(10) . .
C1A B5 B9 104.17(10) . .
Cl5 B5 B9 124.36(10) . .
B10 B5 B9 60.90(9) . .
C1A B5 B6 58.74(8) . .
Cl5 B5 B6 120.50(10) . .
B10 B5 B6 59.84(9) . .
B9 B5 B6 108.55(11) . .
C1A B5 B4 58.50(8) . .
Cl5 B5 B4 120.37(10) . .
B10 B5 B4 108.32(10) . .
B9 B5 B4 59.53(9) . .
B6 B5 B4 108.18(10) . .
C1A B6 Cl6 121.62(10) . .
C1A B6 B11 104.20(10) . .
Cl6 B6 B11 125.10(10) . .
C1A B6 B10 104.01(10) . .
Cl6 B6 B10 125.41(10) . .
B11 B6 B10 60.69(9) . .
C1A B6 B2 58.46(8) . .
Cl6 B6 B2 120.19(10) . .
B11 B6 B2 59.77(8) . .
B10 B6 B2 108.13(10) . .
C1A B6 B5 58.50(8) . .
Cl6 B6 B5 120.47(10) . .
B11 B6 B5 108.14(11) . .
B10 B6 B5 59.53(9) . .
B2 B6 B5 107.84(11) . .
B3 B7 B2 60.51(8) . .
B3 B7 B12 107.17(10) . .
B2 B7 B12 107.39(10) . .
B3 B7 Cl7 122.81(10) . .
B2 B7 Cl7 121.52(10) . .
B12 B7 Cl7 121.84(9) . .
B3 B7 B11 108.09(10) . .
B2 B7 B11 59.67(8) . .
B12 B7 B11 60.01(8) . .
Cl7 B7 B11 120.53(9) . .
B3 B7 B8 59.73(8) . .
B2 B7 B8 108.36(10) . .
B12 B7 B8 59.83(8) . .
Cl7 B7 B8 122.23(10) . .
B11 B7 B8 108.39(10) . .
B3 B8 B4 60.28(8) . .
B3 B8 B12 106.96(10) . .
B4 B8 B12 107.04(10) . .
B3 B8 Cl8 121.53(10) . .
B4 B8 Cl8 122.57(10) . .
B12 B8 Cl8 122.38(9) . .
B3 B8 B9 107.62(10) . .
B4 B8 B9 59.46(8) . .
B12 B8 B9 59.83(8) . .
Cl8 B8 B9 122.79(10) . .
B3 B8 B7 59.55(8) . .
B4 B8 B7 107.81(10) . .
B12 B8 B7 59.76(8) . .
Cl8 B8 B7 120.89(10) . .
B9 B8 B7 107.88(10) . .
Cl9 B9 B4 121.02(10) . .
Cl9 B9 B5 121.06(10) . .
B4 B9 B5 60.68(9) . .
Cl9 B9 B12 123.24(10) . .
B4 B9 B12 107.49(10) . .
B5 B9 B12 106.98(11) . .
Cl9 B9 B8 121.98(10) . .
B4 B9 B8 60.00(8) . .
B5 B9 B8 108.36(10) . .
B12 B9 B8 59.85(8) . .
Cl9 B9 B10 122.00(10) . .
B4 B9 B10 108.05(10) . .
B5 B9 B10 59.40(9) . .
B12 B9 B10 59.56(8) . .
B8 B9 B10 107.92(10) . .
Cl10 B10 B5 122.46(10) . .
Cl10 B10 B6 122.46(10) . .
B5 B10 B6 60.62(9) . .
Cl10 B10 B12 121.26(10) . .
B5 B10 B12 107.39(10) . .
B6 B10 B12 107.47(10) . .
Cl10 B10 B11 121.40(10) . .
B5 B10 B11 108.15(10) . .
B6 B10 B11 59.60(8) . .
B12 B10 B11 60.02(8) . .
Cl10 B10 B9 121.39(10) . .
B5 B10 B9 59.69(9) . .
B6 B10 B9 108.21(10) . .
B12 B10 B9 59.79(8) . .
B11 B10 B9 108.12(10) . .
Cl11 B11 B2 121.75(10) . .
Cl11 B11 B6 122.35(10) . .
B2 B11 B6 60.47(8) . .
Cl11 B11 B12 122.08(10) . .
B2 B11 B12 107.22(10) . .
B6 B11 B12 107.19(10) . .
Cl11 B11 B7 121.17(10) . .
B2 B11 B7 59.74(8) . .
B6 B11 B7 108.08(10) . .
B12 B11 B7 59.73(8) . .
Cl11 B11 B10 122.34(10) . .
B2 B11 B10 107.92(10) . .
B6 B11 B10 59.71(9) . .
B12 B11 B10 59.55(8) . .
B7 B11 B10 107.69(10) . .
B10 B12 Cl12 119.50(9) . .
B10 B12 B7 108.82(10) . .
Cl12 B12 B7 122.30(10) . .
B10 B12 B9 60.65(9) . .
Cl12 B12 B9 121.08(10) . .
B7 B12 B9 108.78(10) . .
B10 B12 B8 109.16(10) . .
Cl12 B12 B8 122.59(10) . .
B7 B12 B8 60.42(8) . .
B9 B12 B8 60.31(8) . .
B10 B12 B11 60.43(8) . .
Cl12 B12 B11 120.15(10) . .
B7 B12 B11 60.26(8) . .
B9 B12 B11 109.14(10) . .
B8 B12 B11 109.06(10) . .
F1B C1B C3B 119.6(2) . .
F1B C1B C2B 118.8(2) . .
C3B C1B C2B 121.57(17) . .
C3B C1B H1B 119.2 . .
C2B C1B H1B 119.2 . .
C3B C2B C1B 118.79(18) 2_556 .
C3B C2B H2B 120.6 2_556 .
C1B C2B H2B 120.6 . .
C1B C3B C2B 119.65(16) . 2_556
C1B C3B H3B 120.2 . .
C2B C3B H3B 120.2 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C1 1.7734(15) .
P1 C9 1.8412(14) .
P1 C18 1.8601(13) .
C1 C2 1.210(2) .
C2 C3 1.435(2) .
C3 C4 1.394(2) .
C3 C8 1.398(2) .
C4 C5 1.385(3) .
C4 H4 0.9500 .
C5 C6 1.378(3) .
C5 H5 0.9500 .
C6 C7 1.383(3) .
C6 H6 0.9500 .
C7 C8 1.384(2) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C14 1.4110(18) .
C9 C10 1.4123(19) .
C10 C11 1.396(2) .
C10 C15 1.508(2) .
C11 C12 1.391(2) .
C11 H11 0.9500 .
C12 C13 1.389(2) .
C12 C16 1.506(2) .
C13 C14 1.394(2) .
C13 H13 0.9500 .
C14 C17 1.5119(19) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C23 1.4161(18) .
C18 C19 1.4195(18) .
C19 C20 1.4006(19) .
C19 C24 1.5082(19) .
C20 C21 1.393(2) .
C20 H20 0.9500 .
C21 C22 1.396(2) .
C21 C25 1.505(2) .
C22 C23 1.3978(19) .
C22 H22 0.9500 .
C23 C26 1.5101(19) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
Cl2 B2 1.7653(15) .
Cl3 B3 1.7769(15) .
Cl4 B4 1.7677(15) .
Cl5 B5 1.7629(16) .
Cl6 B6 1.7665(16) .
Cl7 B7 1.7894(15) .
Cl8 B8 1.7886(15) .
Cl9 B9 1.7751(15) .
Cl10 B10 1.7728(15) .
Cl11 B11 1.7718(15) .
Cl12 B12 1.7830(15) .
C1A B3 1.712(2) .
C1A B2 1.718(2) .
C1A B4 1.719(2) .
C1A B5 1.721(2) .
C1A B6 1.725(2) .
C1A H1A 0.935(18) .
B2 B11 1.778(2) .
B2 B7 1.780(2) .
B2 B6 1.791(2) .
B2 B3 1.791(2) .
B3 B7 1.776(2) .
B3 B8 1.779(2) .
B3 B4 1.789(2) .
B4 B9 1.775(2) .
B4 B8 1.785(2) .
B4 B5 1.796(2) .
B5 B10 1.774(2) .
B5 B9 1.780(2) .
B5 B6 1.794(2) .
B6 B11 1.778(2) .
B6 B10 1.780(2) .
B7 B12 1.785(2) .
B7 B11 1.795(2) .
B7 B8 1.797(2) .
B8 B12 1.786(2) .
B8 B9 1.795(2) .
B9 B12 1.786(2) .
B9 B10 1.801(2) .
B10 B12 1.782(2) .
B10 B11 1.798(2) .
B11 B12 1.790(2) .
F1B C1B 1.267(3) .
C1B C3B 1.377(3) .
C1B C2B 1.384(2) .
C1B H1B 0.9500 .
C2B C3B 1.382(3) 2_556
C2B H2B 0.9500 .
C3B C2B 1.382(3) 2_556
C3B H3B 0.9500 .
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_4
C9 P1 C1 C2 -175.1(6) .
C18 P1 C1 C2 -69.0(6) .
C8 C3 C4 C5 0.6(2) .
C2 C3 C4 C5 -178.85(16) .
C3 C4 C5 C6 -1.2(3) .
C4 C5 C6 C7 0.9(3) .
C5 C6 C7 C8 -0.1(3) .
C6 C7 C8 C3 -0.5(3) .
C4 C3 C8 C7 0.2(2) .
C2 C3 C8 C7 179.66(14) .
C1 P1 C9 C14 160.56(10) .
C18 P1 C9 C14 60.66(11) .
C1 P1 C9 C10 -23.02(13) .
C18 P1 C9 C10 -122.92(12) .
C14 C9 C10 C11 -7.56(19) .
P1 C9 C10 C11 176.17(10) .
C14 C9 C10 C15 172.45(13) .
P1 C9 C10 C15 -3.8(2) .
C9 C10 C11 C12 1.0(2) .
C15 C10 C11 C12 -179.04(13) .
C10 C11 C12 C13 4.9(2) .
C10 C11 C12 C16 -176.55(13) .
C11 C12 C13 C14 -4.3(2) .
C16 C12 C13 C14 177.19(13) .
C12 C13 C14 C9 -2.2(2) .
C12 C13 C14 C17 177.50(13) .
C10 C9 C14 C13 8.18(19) .
P1 C9 C14 C13 -175.11(10) .
C10 C9 C14 C17 -171.50(12) .
P1 C9 C14 C17 5.20(16) .
C1 P1 C18 C23 107.89(11) .
C9 P1 C18 C23 -142.05(10) .
C1 P1 C18 C19 -68.64(12) .
C9 P1 C18 C19 41.42(13) .
C23 C18 C19 C20 -0.48(19) .
P1 C18 C19 C20 175.96(10) .
C23 C18 C19 C24 179.09(13) .
P1 C18 C19 C24 -4.48(19) .
C18 C19 C20 C21 -0.6(2) .
C24 C19 C20 C21 179.83(13) .
C19 C20 C21 C22 0.4(2) .
C19 C20 C21 C25 178.89(14) .
C20 C21 C22 C23 0.8(2) .
C25 C21 C22 C23 -177.66(14) .
C21 C22 C23 C18 -1.8(2) .
C21 C22 C23 C26 177.19(13) .
C19 C18 C23 C22 1.63(19) .
P1 C18 C23 C22 -175.09(10) .
C19 C18 C23 C26 -177.32(12) .
P1 C18 C23 C26 5.95(17) .
B3 C1A B2 Cl2 -107.91(12) .
B4 C1A B2 Cl2 -144.09(11) .
B5 C1A B2 Cl2 145.52(11) .
B6 C1A B2 Cl2 109.31(12) .
B3 C1A B2 B11 102.60(11) .
B4 C1A B2 B11 66.42(13) .
B5 C1A B2 B11 -3.96(14) .
B6 C1A B2 B11 -40.18(10) .
B3 C1A B2 B7 39.85(9) .
B4 C1A B2 B7 3.67(14) .
B5 C1A B2 B7 -66.71(13) .
B6 C1A B2 B7 -102.92(11) .
B3 C1A B2 B6 142.78(11) .
B4 C1A B2 B6 106.59(12) .
B5 C1A B2 B6 36.21(11) .
B4 C1A B2 B3 -36.18(10) .
B5 C1A B2 B3 -106.56(12) .
B6 C1A B2 B3 -142.78(11) .
B2 C1A B3 B7 -40.04(9) .
B4 C1A B3 B7 103.10(11) .
B5 C1A B3 B7 66.41(13) .
B6 C1A B3 B7 -3.68(14) .
B2 C1A B3 Cl3 108.82(12) .
B4 C1A B3 Cl3 -108.04(11) .
B5 C1A B3 Cl3 -144.73(10) .
B6 C1A B3 Cl3 145.17(10) .
B2 C1A B3 B8 -103.04(10) .
B4 C1A B3 B8 40.10(9) .
B5 C1A B3 B8 3.41(14) .
B6 C1A B3 B8 -66.69(13) .
B2 C1A B3 B4 -143.14(10) .
B5 C1A B3 B4 -36.69(10) .
B6 C1A B3 B4 -106.78(12) .
B4 C1A B3 B2 143.14(10) .
B5 C1A B3 B2 106.45(12) .
B6 C1A B3 B2 36.36(10) .
Cl2 B2 B3 C1A 111.02(12) .
B11 B2 B3 C1A -96.18(11) .
B7 B2 B3 C1A -133.94(11) .
B6 B2 B3 C1A -32.98(10) .
C1A B2 B3 B7 133.94(11) .
Cl2 B2 B3 B7 -115.04(12) .
B11 B2 B3 B7 37.76(10) .
B6 B2 B3 B7 100.96(11) .
C1A B2 B3 Cl3 -109.86(11) .
Cl2 B2 B3 Cl3 1.16(16) .
B11 B2 B3 Cl3 153.96(10) .
B7 B2 B3 Cl3 116.20(12) .
B6 B2 B3 Cl3 -142.84(10) .
C1A B2 B3 B8 96.36(11) .
Cl2 B2 B3 B8 -152.61(10) .
B11 B2 B3 B8 0.18(14) .
B7 B2 B3 B8 -37.58(10) .
B6 B2 B3 B8 63.39(13) .
C1A B2 B3 B4 32.71(9) .
Cl2 B2 B3 B4 143.73(10) .
B11 B2 B3 B4 -63.47(13) .
B7 B2 B3 B4 -101.23(11) .
B6 B2 B3 B4 -0.27(13) .
B3 C1A B4 Cl4 109.54(12) .
B2 C1A B4 Cl4 145.76(10) .
B5 C1A B4 Cl4 -107.94(12) .
B6 C1A B4 Cl4 -144.04(10) .
B3 C1A B4 B9 -102.53(11) .
B2 C1A B4 B9 -66.30(13) .
B5 C1A B4 B9 40.00(10) .
B6 C1A B4 B9 3.90(14) .
B3 C1A B4 B8 -39.82(9) .
B2 C1A B4 B8 -3.60(14) .
B5 C1A B4 B8 102.70(11) .
B6 C1A B4 B8 66.60(13) .
B2 C1A B4 B3 36.22(10) .
B5 C1A B4 B3 142.52(10) .
B6 C1A B4 B3 106.43(11) .
B3 C1A B4 B5 -142.52(10) .
B2 C1A B4 B5 -106.30(12) .
B6 C1A B4 B5 -36.10(11) .
B7 B3 B4 C1A -96.12(11) .
Cl3 B3 B4 C1A 110.18(11) .
B8 B3 B4 C1A -134.04(11) .
B2 B3 B4 C1A -32.67(9) .
C1A B3 B4 Cl4 -110.02(12) .
B7 B3 B4 Cl4 153.85(10) .
Cl3 B3 B4 Cl4 0.16(16) .
B8 B3 B4 Cl4 115.93(12) .
B2 B3 B4 Cl4 -142.70(10) .
C1A B3 B4 B9 96.14(11) .
B7 B3 B4 B9 0.02(14) .
Cl3 B3 B4 B9 -153.67(10) .
B8 B3 B4 B9 -37.90(10) .
B2 B3 B4 B9 63.47(13) .
C1A B3 B4 B8 134.04(11) .
B7 B3 B4 B8 37.92(10) .
Cl3 B3 B4 B8 -115.77(12) .
B2 B3 B4 B8 101.37(11) .
C1A B3 B4 B5 33.00(9) .
B7 B3 B4 B5 -63.12(13) .
Cl3 B3 B4 B5 143.19(10) .
B8 B3 B4 B5 -101.04(11) .
B2 B3 B4 B5 0.33(13) .
B3 C1A B5 Cl5 144.95(11) .
B2 C1A B5 Cl5 -144.75(11) .
B4 C1A B5 Cl5 108.29(13) .
B6 C1A B5 Cl5 -108.56(13) .
B3 C1A B5 B10 -66.23(13) .
B2 C1A B5 B10 4.08(14) .
B4 C1A B5 B10 -102.89(11) .
B6 C1A B5 B10 40.26(10) .
B3 C1A B5 B9 -3.16(14) .
B2 C1A B5 B9 67.15(13) .
B4 C1A B5 B9 -39.82(10) .
B6 C1A B5 B9 103.33(11) .
B3 C1A B5 B6 -106.49(12) .
B2 C1A B5 B6 -36.19(11) .
B4 C1A B5 B6 -143.15(11) .
B3 C1A B5 B4 36.66(10) .
B2 C1A B5 B4 106.96(12) .
B6 C1A B5 B4 143.15(11) .
Cl4 B4 B5 C1A 110.69(11) .
B9 B4 B5 C1A -133.92(11) .
B8 B4 B5 C1A -95.99(11) .
B3 B4 B5 C1A -32.93(9) .
C1A B4 B5 Cl5 -111.61(12) .
Cl4 B4 B5 Cl5 -0.92(16) .
B9 B4 B5 Cl5 114.47(12) .
B8 B4 B5 Cl5 152.40(10) .
B3 B4 B5 Cl5 -144.54(10) .
C1A B4 B5 B10 96.03(11) .
Cl4 B4 B5 B10 -153.29(10) .
B9 B4 B5 B10 -37.89(10) .
B8 B4 B5 B10 0.04(14) .
B3 B4 B5 B10 63.10(13) .
C1A B4 B5 B9 133.92(11) .
Cl4 B4 B5 B9 -115.40(12) .
B8 B4 B5 B9 37.93(10) .
B3 B4 B5 B9 100.99(11) .
C1A B4 B5 B6 32.66(10) .
Cl4 B4 B5 B6 143.34(10) .
B9 B4 B5 B6 -101.26(11) .
B8 B4 B5 B6 -63.33(13) .
B3 B4 B5 B6 -0.27(14) .
B3 C1A B6 Cl6 -144.82(10) .
B2 C1A B6 Cl6 -108.35(12) .
B4 C1A B6 Cl6 144.89(10) .
B5 C1A B6 Cl6 108.73(12) .
B3 C1A B6 B11 3.65(14) .
B2 C1A B6 B11 40.12(10) .
B4 C1A B6 B11 -66.64(13) .
B5 C1A B6 B11 -102.80(11) .
B3 C1A B6 B10 66.44(13) .
B2 C1A B6 B10 102.90(11) .
B4 C1A B6 B10 -3.85(14) .
B5 C1A B6 B10 -40.02(10) .
B3 C1A B6 B2 -36.46(10) .
B4 C1A B6 B2 -106.75(12) .
B5 C1A B6 B2 -142.92(11) .
B3 C1A B6 B5 106.46(12) .
B2 C1A B6 B5 142.92(11) .
B4 C1A B6 B5 36.17(10) .
Cl2 B2 B6 C1A -110.81(12) .
B11 B2 B6 C1A 133.70(11) .
B7 B2 B6 C1A 95.87(11) .
B3 B2 B6 C1A 32.79(9) .
C1A B2 B6 Cl6 110.77(12) .
Cl2 B2 B6 Cl6 -0.04(16) .
B11 B2 B6 Cl6 -115.53(12) .
B7 B2 B6 Cl6 -153.36(10) .
B3 B2 B6 Cl6 143.56(10) .
C1A B2 B6 B11 -133.70(11) .
Cl2 B2 B6 B11 115.49(12) .
B7 B2 B6 B11 -37.83(10) .
B3 B2 B6 B11 -100.91(11) .
C1A B2 B6 B10 -95.62(11) .
Cl2 B2 B6 B10 153.57(10) .
B11 B2 B6 B10 38.08(10) .
B7 B2 B6 B10 0.26(14) .
B3 B2 B6 B10 -62.83(13) .
C1A B2 B6 B5 -32.69(10) .
Cl2 B2 B6 B5 -143.50(10) .
B11 B2 B6 B5 101.01(11) .
B7 B2 B6 B5 63.19(13) .
B3 B2 B6 B5 0.10(14) .
Cl5 B5 B6 C1A 111.65(12) .
B10 B5 B6 C1A -133.62(11) .
B9 B5 B6 C1A -95.64(11) .
B4 B5 B6 C1A -32.56(10) .
C1A B5 B6 Cl6 -110.67(12) .
Cl5 B5 B6 Cl6 0.98(17) .
B10 B5 B6 Cl6 115.71(12) .
B9 B5 B6 Cl6 153.69(10) .
B4 B5 B6 Cl6 -143.23(10) .
C1A B5 B6 B11 95.86(11) .
Cl5 B5 B6 B11 -152.49(10) .
B10 B5 B6 B11 -37.77(10) .
B9 B5 B6 B11 0.22(14) .
B4 B5 B6 B11 63.29(13) .
C1A B5 B6 B10 133.62(11) .
Cl5 B5 B6 B10 -114.73(12) .
B9 B5 B6 B10 37.98(10) .
B4 B5 B6 B10 101.06(11) .
C1A B5 B6 B2 32.67(10) .
Cl5 B5 B6 B2 144.32(10) .
B10 B5 B6 B2 -100.95(11) .
B9 B5 B6 B2 -62.97(13) .
B4 B5 B6 B2 0.11(14) .
C1A B3 B7 B2 39.45(9) .
Cl3 B3 B7 B2 -107.42(12) .
B8 B3 B7 B2 138.51(11) .
B4 B3 B7 B2 100.90(11) .
C1A B3 B7 B12 -61.18(12) .
Cl3 B3 B7 B12 151.94(10) .
B8 B3 B7 B12 37.87(10) .
B4 B3 B7 B12 0.26(14) .
B2 B3 B7 B12 -100.64(11) .
C1A B3 B7 Cl7 149.93(10) .
Cl3 B3 B7 Cl7 3.06(18) .
B8 B3 B7 Cl7 -111.01(12) .
B4 B3 B7 Cl7 -148.62(10) .
B2 B3 B7 Cl7 110.48(12) .
C1A B3 B7 B11 2.11(13) .
Cl3 B3 B7 B11 -144.77(11) .
B8 B3 B7 B11 101.16(11) .
B4 B3 B7 B11 63.56(13) .
B2 B3 B7 B11 -37.34(10) .
C1A B3 B7 B8 -99.06(11) .
Cl3 B3 B7 B8 114.07(13) .
B4 B3 B7 B8 -37.61(10) .
B2 B3 B7 B8 -138.51(11) .
C1A B2 B7 B3 -39.22(9) .
Cl2 B2 B7 B3 107.32(12) .
B11 B2 B7 B3 -138.08(11) .
B6 B2 B7 B3 -100.62(11) .
C1A B2 B7 B12 61.05(12) .
Cl2 B2 B7 B12 -152.41(10) .
B11 B2 B7 B12 -37.81(10) .
B6 B2 B7 B12 -0.36(13) .
B3 B2 B7 B12 100.27(11) .
C1A B2 B7 Cl7 -151.77(10) .
Cl2 B2 B7 Cl7 -5.23(17) .
B11 B2 B7 Cl7 109.37(11) .
B6 B2 B7 Cl7 146.83(10) .
B3 B2 B7 Cl7 -112.55(11) .
C1A B2 B7 B11 98.86(11) .
Cl2 B2 B7 B11 -114.60(12) .
B6 B2 B7 B11 37.46(10) .
B3 B2 B7 B11 138.08(11) .
C1A B2 B7 B8 -2.14(13) .
Cl2 B2 B7 B8 144.40(10) .
B11 B2 B7 B8 -101.01(11) .
B6 B2 B7 B8 -63.55(13) .
B3 B2 B7 B8 37.07(10) .
C1A B3 B8 B4 -39.48(9) .
B7 B3 B8 B4 -138.09(11) .
Cl3 B3 B8 B4 106.91(12) .
B2 B3 B8 B4 -100.89(11) .
C1A B3 B8 B12 60.82(12) .
B7 B3 B8 B12 -37.79(10) .
Cl3 B3 B8 B12 -152.80(10) .
B4 B3 B8 B12 100.29(11) .
B2 B3 B8 B12 -0.60(13) .
C1A B3 B8 Cl8 -151.63(10) .
B7 B3 B8 Cl8 109.76(12) .
Cl3 B3 B8 Cl8 -5.25(17) .
B4 B3 B8 Cl8 -112.15(12) .
B2 B3 B8 Cl8 146.96(10) .
C1A B3 B8 B9 -2.16(13) .
B7 B3 B8 B9 -100.77(11) .
Cl3 B3 B8 B9 144.23(10) .
B4 B3 B8 B9 37.32(10) .
B2 B3 B8 B9 -63.57(13) .
C1A B3 B8 B7 98.61(10) .
Cl3 B3 B8 B7 -115.01(12) .
B4 B3 B8 B7 138.09(11) .
B2 B3 B8 B7 37.19(10) .
C1A B4 B8 B3 39.16(9) .
Cl4 B4 B8 B3 -108.42(13) .
B9 B4 B8 B3 137.87(11) .
B5 B4 B8 B3 100.27(11) .
C1A B4 B8 B12 -61.00(12) .
Cl4 B4 B8 B12 151.42(10) .
B9 B4 B8 B12 37.71(10) .
B3 B4 B8 B12 -100.16(11) .
B5 B4 B8 B12 0.11(13) .
C1A B4 B8 Cl8 149.63(10) .
Cl4 B4 B8 Cl8 2.05(18) .
B9 B4 B8 Cl8 -111.66(12) .
B3 B4 B8 Cl8 110.47(12) .
B5 B4 B8 Cl8 -149.25(10) .
C1A B4 B8 B9 -98.70(11) .
Cl4 B4 B8 B9 113.71(13) .
B3 B4 B8 B9 -137.87(11) .
B5 B4 B8 B9 -37.59(10) .
C1A B4 B8 B7 1.95(13) .
Cl4 B4 B8 B7 -145.64(11) .
B9 B4 B8 B7 100.65(11) .
B3 B4 B8 B7 -37.21(10) .
B5 B4 B8 B7 63.06(13) .
B2 B7 B8 B3 -37.42(10) .
B12 B7 B8 B3 -137.27(11) .
Cl7 B7 B8 B3 111.95(12) .
B11 B7 B8 B3 -100.65(11) .
B3 B7 B8 B4 37.54(10) .
B2 B7 B8 B4 0.12(14) .
B12 B7 B8 B4 -99.73(11) .
Cl7 B7 B8 B4 149.49(10) .
B11 B7 B8 B4 -63.11(13) .
B3 B7 B8 B12 137.27(11) .
B2 B7 B8 B12 99.86(11) .
Cl7 B7 B8 B12 -110.78(12) .
B11 B7 B8 B12 36.62(10) .
B3 B7 B8 Cl8 -110.80(12) .
B2 B7 B8 Cl8 -148.21(10) .
B12 B7 B8 Cl8 111.93(11) .
Cl7 B7 B8 Cl8 1.15(16) .
B11 B7 B8 Cl8 148.55(10) .
B3 B7 B8 B9 100.33(11) .
B2 B7 B8 B9 62.92(13) .
B12 B7 B8 B9 -36.94(10) .
Cl7 B7 B8 B9 -147.72(10) .
B11 B7 B8 B9 -0.32(13) .
C1A B4 B9 Cl9 -150.04(10) .
Cl4 B4 B9 Cl9 -3.57(18) .
B8 B4 B9 Cl9 111.49(12) .
B3 B4 B9 Cl9 149.02(10) .
B5 B4 B9 Cl9 -110.65(12) .
C1A B4 B9 B5 -39.39(9) .
Cl4 B4 B9 B5 107.08(13) .
B8 B4 B9 B5 -137.85(11) .
B3 B4 B9 B5 -100.33(11) .
C1A B4 B9 B12 60.64(13) .
Cl4 B4 B9 B12 -152.89(11) .
B8 B4 B9 B12 -37.82(10) .
B3 B4 B9 B12 -0.30(14) .
B5 B4 B9 B12 100.03(11) .
C1A B4 B9 B8 98.46(11) .
Cl4 B4 B9 B8 -115.07(13) .
B3 B4 B9 B8 37.53(10) .
B5 B4 B9 B8 137.85(11) .
C1A B4 B9 B10 -2.23(13) .
Cl4 B4 B9 B10 144.24(11) .
B8 B4 B9 B10 -100.69(11) .
B3 B4 B9 B10 -63.17(13) .
B5 B4 B9 B10 37.16(10) .
C1A B5 B9 Cl9 149.90(10) .
Cl5 B5 B9 Cl9 2.63(18) .
B10 B5 B9 Cl9 -111.26(12) .
B6 B5 B9 Cl9 -148.78(10) .
B4 B5 B9 Cl9 110.59(12) .
C1A B5 B9 B4 39.31(9) .
Cl5 B5 B9 B4 -107.96(13) .
B10 B5 B9 B4 138.15(11) .
B6 B5 B9 B4 100.63(11) .
C1A B5 B9 B12 -61.58(13) .
Cl5 B5 B9 B12 151.15(11) .
B10 B5 B9 B12 37.26(10) .
B6 B5 B9 B12 -0.26(14) .
B4 B5 B9 B12 -100.89(11) .
C1A B5 B9 B8 1.55(14) .
Cl5 B5 B9 B8 -145.72(11) .
B10 B5 B9 B8 100.39(11) .
B6 B5 B9 B8 62.87(13) .
B4 B5 B9 B8 -37.76(10) .
C1A B5 B9 B10 -98.84(11) .
Cl5 B5 B9 B10 113.89(13) .
B6 B5 B9 B10 -37.52(10) .
B4 B5 B9 B10 -138.15(11) .
B3 B8 B9 Cl9 -147.62(10) .
B4 B8 B9 Cl9 -109.94(12) .
B12 B8 B9 Cl9 112.62(12) .
Cl8 B8 B9 Cl9 1.38(17) .
B7 B8 B9 Cl9 149.53(10) .
B3 B8 B9 B4 -37.68(10) .
B12 B8 B9 B4 -137.44(11) .
Cl8 B8 B9 B4 111.32(12) .
B7 B8 B9 B4 -100.53(11) .
B3 B8 B9 B5 0.38(14) .
B4 B8 B9 B5 38.06(10) .
B12 B8 B9 B5 -99.38(11) .
Cl8 B8 B9 B5 149.38(10) .
B7 B8 B9 B5 -62.47(13) .
B3 B8 B9 B12 99.76(11) .
B4 B8 B9 B12 137.44(11) .
Cl8 B8 B9 B12 -111.24(12) .
B7 B8 B9 B12 36.91(10) .
B3 B8 B9 B10 63.23(12) .
B4 B8 B9 B10 100.91(11) .
B12 B8 B9 B10 -36.53(10) .
Cl8 B8 B9 B10 -147.77(10) .
B7 B8 B9 B10 0.38(13) .
C1A B5 B10 Cl10 -151.54(10) .
Cl5 B5 B10 Cl10 -3.59(18) .
B9 B5 B10 Cl10 110.07(12) .
B6 B5 B10 Cl10 -111.83(13) .
B4 B5 B10 Cl10 147.35(10) .
C1A B5 B10 B6 -39.71(10) .
Cl5 B5 B10 B6 108.23(13) .
B9 B5 B10 B6 -138.11(11) .
B4 B5 B10 B6 -100.82(11) .
C1A B5 B10 B12 60.94(13) .
Cl5 B5 B10 B12 -151.12(11) .
B9 B5 B10 B12 -37.46(10) .
B6 B5 B10 B12 100.65(11) .
B4 B5 B10 B12 -0.18(14) .
C1A B5 B10 B11 -2.42(14) .
Cl5 B5 B10 B11 145.53(11) .
B9 B5 B10 B11 -100.81(11) .
B6 B5 B10 B11 37.29(10) .
B4 B5 B10 B11 -63.53(13) .
C1A B5 B10 B9 98.39(11) .
Cl5 B5 B10 B9 -113.66(13) .
B6 B5 B10 B9 138.11(11) .
B4 B5 B10 B9 37.28(10) .
C1A B6 B10 Cl10 151.34(10) .
Cl6 B6 B10 Cl10 4.16(18) .
B11 B6 B10 Cl10 -110.04(12) .
B2 B6 B10 Cl10 -147.72(10) .
B5 B6 B10 Cl10 111.83(13) .
C1A B6 B10 B5 39.50(9) .
Cl6 B6 B10 B5 -107.67(13) .
B11 B6 B10 B5 138.12(11) .
B2 B6 B10 B5 100.45(11) .
C1A B6 B10 B12 -61.00(13) .
Cl6 B6 B10 B12 151.82(11) .
B11 B6 B10 B12 37.62(10) .
B2 B6 B10 B12 -0.05(14) .
B5 B6 B10 B12 -100.50(11) .
C1A B6 B10 B11 -98.62(11) .
Cl6 B6 B10 B11 114.20(13) .
B2 B6 B10 B11 -37.67(10) .
B5 B6 B10 B11 -138.12(11) .
C1A B6 B10 B9 2.14(13) .
Cl6 B6 B10 B9 -145.04(11) .
B11 B6 B10 B9 100.76(11) .
B2 B6 B10 B9 63.09(13) .
B5 B6 B10 B9 -37.36(10) .
Cl9 B9 B10 Cl10 -2.11(17) .
B4 B9 B10 Cl10 -149.54(10) .
B5 B9 B10 Cl10 -111.82(12) .
B12 B9 B10 Cl10 110.38(12) .
B8 B9 B10 Cl10 147.03(10) .
Cl9 B9 B10 B5 109.71(12) .
B4 B9 B10 B5 -37.72(10) .
B12 B9 B10 B5 -137.81(11) .
B8 B9 B10 B5 -101.15(11) .
Cl9 B9 B10 B6 147.48(10) .
B4 B9 B10 B6 0.05(14) .
B5 B9 B10 B6 37.78(10) .
B12 B9 B10 B6 -100.03(11) .
B8 B9 B10 B6 -63.38(13) .
Cl9 B9 B10 B12 -112.49(12) .
B4 B9 B10 B12 100.08(11) .
B5 B9 B10 B12 137.81(11) .
B8 B9 B10 B12 36.66(10) .
Cl9 B9 B10 B11 -149.44(10) .
B4 B9 B10 B11 63.13(13) .
B5 B9 B10 B11 100.85(11) .
B12 B9 B10 B11 -36.96(10) .
B8 B9 B10 B11 -0.30(13) .
C1A B2 B11 Cl11 151.60(10) .
Cl2 B2 B11 Cl11 3.52(18) .
B7 B2 B11 Cl11 -110.10(12) .
B6 B2 B11 Cl11 111.87(12) .
B3 B2 B11 Cl11 -147.44(10) .
C1A B2 B11 B6 39.72(10) .
Cl2 B2 B11 B6 -108.35(13) .
B7 B2 B11 B6 138.02(11) .
B3 B2 B11 B6 100.68(11) .
C1A B2 B11 B12 -60.65(12) .
Cl2 B2 B11 B12 151.27(10) .
B7 B2 B11 B12 37.65(10) .
B6 B2 B11 B12 -100.38(11) .
B3 B2 B11 B12 0.31(13) .
C1A B2 B11 B7 -98.30(11) .
Cl2 B2 B11 B7 113.62(13) .
B6 B2 B11 B7 -138.02(11) .
B3 B2 B11 B7 -37.34(10) .
C1A B2 B11 B10 2.13(13) .
Cl2 B2 B11 B10 -145.95(11) .
B7 B2 B11 B10 100.43(11) .
B6 B2 B11 B10 -37.59(10) .
B3 B2 B11 B10 63.09(13) .
C1A B6 B11 Cl11 -150.39(10) .
Cl6 B6 B11 Cl11 -3.37(18) .
B10 B6 B11 Cl11 111.31(12) .
B2 B6 B11 Cl11 -110.93(12) .
B5 B6 B11 Cl11 148.57(10) .
C1A B6 B11 B2 -39.46(9) .
Cl6 B6 B11 B2 107.56(13) .
B10 B6 B11 B2 -137.76(11) .
B5 B6 B11 B2 -100.50(11) .
C1A B6 B11 B12 60.95(12) .
Cl6 B6 B11 B12 -152.02(10) .
B10 B6 B11 B12 -37.35(10) .
B2 B6 B11 B12 100.42(11) .
B5 B6 B11 B12 -0.09(14) .
C1A B6 B11 B7 -2.04(13) .
Cl6 B6 B11 B7 144.98(11) .
B10 B6 B11 B7 -100.34(11) .
B2 B6 B11 B7 37.42(10) .
B5 B6 B11 B7 -63.08(13) .
C1A B6 B11 B10 98.30(11) .
Cl6 B6 B11 B10 -114.68(13) .
B2 B6 B11 B10 137.76(11) .
B5 B6 B11 B10 37.26(10) .
B3 B7 B11 Cl11 148.76(10) .
B2 B7 B11 Cl11 111.05(12) .
B12 B7 B11 Cl11 -111.45(12) .
Cl7 B7 B11 Cl11 0.07(16) .
B8 B7 B11 Cl11 -147.99(10) .
B3 B7 B11 B2 37.72(10) .
B12 B7 B11 B2 137.50(10) .
Cl7 B7 B11 B2 -110.98(12) .
B8 B7 B11 B2 100.96(11) .
B3 B7 B11 B6 -0.03(14) .
B2 B7 B11 B6 -37.75(10) .
B12 B7 B11 B6 99.76(11) .
Cl7 B7 B11 B6 -148.73(10) .
B8 B7 B11 B6 63.21(13) .
B3 B7 B11 B12 -99.79(11) .
B2 B7 B11 B12 -137.50(10) .
Cl7 B7 B11 B12 111.51(11) .
B8 B7 B11 B12 -36.55(10) .
B3 B7 B11 B10 -63.11(13) .
B2 B7 B11 B10 -100.83(11) .
B12 B7 B11 B10 36.68(10) .
Cl7 B7 B11 B10 148.19(10) .
B8 B7 B11 B10 0.13(13) .
Cl10 B10 B11 Cl11 0.45(17) .
B5 B10 B11 Cl11 -149.06(10) .
B6 B10 B11 Cl11 -111.32(12) .
B12 B10 B11 Cl11 110.92(12) .
B9 B10 B11 Cl11 147.78(10) .
Cl10 B10 B11 B2 149.70(10) .
B5 B10 B11 B2 0.19(14) .
B6 B10 B11 B2 37.93(10) .
B12 B10 B11 B2 -99.83(11) .
B9 B10 B11 B2 -62.97(13) .
Cl10 B10 B11 B6 111.77(12) .
B5 B10 B11 B6 -37.74(10) .
B12 B10 B11 B6 -137.76(11) .
B9 B10 B11 B6 -100.90(11) .
Cl10 B10 B11 B12 -110.47(12) .
B5 B10 B11 B12 100.02(11) .
B6 B10 B11 B12 137.76(11) .
B9 B10 B11 B12 36.86(10) .
Cl10 B10 B11 B7 -147.22(10) .
B5 B10 B11 B7 63.27(13) .
B6 B10 B11 B7 101.01(11) .
B12 B10 B11 B7 -36.75(10) .
B9 B10 B11 B7 0.11(13) .
Cl10 B10 B12 Cl12 0.66(17) .
B5 B10 B12 Cl12 148.66(10) .
B6 B10 B12 Cl12 -147.47(10) .
B11 B10 B12 Cl12 -110.03(11) .
B9 B10 B12 Cl12 111.24(12) .
Cl10 B10 B12 B7 147.96(10) .
B5 B10 B12 B7 -64.04(13) .
B6 B10 B12 B7 -0.17(14) .
B11 B10 B12 B7 37.27(10) .
B9 B10 B12 B7 -101.46(11) .
Cl10 B10 B12 B9 -110.58(12) .
B5 B10 B12 B9 37.42(10) .
B6 B10 B12 B9 101.29(11) .
B11 B10 B12 B9 138.72(10) .
Cl10 B10 B12 B8 -147.75(10) .
B5 B10 B12 B8 0.25(14) .
B6 B10 B12 B8 64.13(13) .
B11 B10 B12 B8 101.56(11) .
B9 B10 B12 B8 -37.17(10) .
Cl10 B10 B12 B11 110.69(12) .
B5 B10 B12 B11 -101.31(11) .
B6 B10 B12 B11 -37.43(10) .
B9 B10 B12 B11 -138.72(10) .
B3 B7 B12 B10 64.02(13) .
B2 B7 B12 B10 0.33(13) .
Cl7 B7 B12 B10 -146.73(10) .
B11 B7 B12 B10 -37.34(10) .
B8 B7 B12 B10 101.85(11) .
B3 B7 B12 Cl12 -149.79(10) .
B2 B7 B12 Cl12 146.52(10) .
Cl7 B7 B12 Cl12 -0.53(17) .
B11 B7 B12 Cl12 108.86(12) .
B8 B7 B12 Cl12 -111.96(12) .
B3 B7 B12 B9 -0.45(14) .
B2 B7 B12 B9 -64.14(13) .
Cl7 B7 B12 B9 148.80(10) .
B11 B7 B12 B9 -101.81(11) .
B8 B7 B12 B9 37.38(10) .
B3 B7 B12 B8 -37.83(10) .
B2 B7 B12 B8 -101.52(11) .
Cl7 B7 B12 B8 111.42(12) .
B11 B7 B12 B8 -139.19(10) .
B3 B7 B12 B11 101.36(11) .
B2 B7 B12 B11 37.66(10) .
Cl7 B7 B12 B11 -109.39(12) .
B8 B7 B12 B11 139.19(10) .
Cl9 B9 B12 B10 110.47(13) .
B4 B9 B12 B10 -101.05(11) .
B5 B9 B12 B10 -37.19(10) .
B8 B9 B12 B10 -138.94(11) .
Cl9 B9 B12 Cl12 1.77(17) .
B4 B9 B12 Cl12 150.24(10) .
B5 B9 B12 Cl12 -145.89(10) .
B8 B9 B12 Cl12 112.36(12) .
B10 B9 B12 Cl12 -108.71(12) .
Cl9 B9 B12 B7 -148.01(11) .
B4 B9 B12 B7 0.46(14) .
B5 B9 B12 B7 64.33(13) .
B8 B9 B12 B7 -37.42(10) .
B10 B9 B12 B7 101.51(11) .
Cl9 B9 B12 B8 -110.59(13) .
B4 B9 B12 B8 37.89(10) .
B5 B9 B12 B8 101.75(11) .
B10 B9 B12 B8 138.94(11) .
Cl9 B9 B12 B11 147.87(10) .
B4 B9 B12 B11 -63.65(13) .
B5 B9 B12 B11 0.21(14) .
B8 B9 B12 B11 -101.54(11) .
B10 B9 B12 B11 37.40(10) .
B3 B8 B12 B10 -63.57(13) .
B4 B8 B12 B10 -0.23(14) .
Cl8 B8 B12 B10 149.22(10) .
B9 B8 B12 B10 37.31(10) .
B7 B8 B12 B10 -101.27(11) .
B3 B8 B12 Cl12 149.19(10) .
B4 B8 B12 Cl12 -147.46(10) .
Cl8 B8 B12 Cl12 1.98(17) .
B9 B8 B12 Cl12 -109.93(12) .
B7 B8 B12 Cl12 111.50(12) .
B3 B8 B12 B7 37.70(10) .
B4 B8 B12 B7 101.04(11) .
Cl8 B8 B12 B7 -109.52(12) .
B9 B8 B12 B7 138.58(11) .
B3 B8 B12 B9 -100.88(11) .
B4 B8 B12 B9 -37.54(10) .
Cl8 B8 B12 B9 111.91(12) .
B7 B8 B12 B9 -138.58(11) .
B3 B8 B12 B11 0.79(14) .
B4 B8 B12 B11 64.14(13) .
Cl8 B8 B12 B11 -146.42(10) .
B9 B8 B12 B11 101.67(11) .
B7 B8 B12 B11 -36.90(10) .
Cl11 B11 B12 B10 -111.34(12) .
B2 B11 B12 B10 101.04(11) .
B6 B11 B12 B10 37.42(10) .
B7 B11 B12 B10 138.69(10) .
Cl11 B11 B12 Cl12 -2.36(16) .
B2 B11 B12 Cl12 -149.98(10) .
B6 B11 B12 Cl12 146.39(10) .
B7 B11 B12 Cl12 -112.33(11) .
B10 B11 B12 Cl12 108.98(11) .
Cl11 B11 B12 B7 109.97(12) .
B2 B11 B12 B7 -37.65(10) .
B6 B11 B12 B7 -101.28(11) .
B10 B11 B12 B7 -138.69(10) .
Cl11 B11 B12 B9 -148.83(10) .
B2 B11 B12 B9 63.55(13) .
B6 B11 B12 B9 -0.08(14) .
B7 B11 B12 B9 101.20(11) .
B10 B11 B12 B9 -37.49(10) .
Cl11 B11 B12 B8 146.94(10) .
B2 B11 B12 B8 -0.68(14) .
B6 B11 B12 B8 -64.31(13) .
B7 B11 B12 B8 36.97(10) .
B10 B11 B12 B8 -101.73(11) .
F1B C1B C2B C3B 178.5(2) 2_556
C3B C1B C2B C3B 0.2(3) 2_556
F1B C1B C3B C2B -178.5(2) 2_556
C2B C1B C3B C2B -0.2(3) 2_556
