#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:06:40 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/24/7132434.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_7132434
loop_
_publ_author_name
'Chen, Feijing'
'Guo, Wenjing'
'Ma, Yan-Na'
'Chen, Xuenian'
_publ_section_title
;
 9,9'-Bis-o-carboranes: synthesis and exploration of properties.
;
_journal_issue                   5
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              614
_journal_page_last               617
_journal_paper_doi               10.1039/d3cc05041f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'0.5(C4 H20 B20 Cl2), 0.5(C4 H19 B20 Cl2), 0.25(C0.5 Cl2), 0.25(C0.5 Cl0.97), 0.25(C0.5 Cl1.03)'
_chemical_formula_sum            'C4 H20 B20 Cl2 O0.06'
_chemical_formula_weight         356.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-09-13 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.41936(17)
_cell_length_b                   25.1700(3)
_cell_length_c                   25.1694(3)
_cell_measurement_reflns_used    6518
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3770
_cell_measurement_theta_min      4.1270
_cell_volume                     8501.35(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  34.00   0.50    3.50    --  -33.50  57.00 120.00  112
  2  ω      2.00  28.00   0.50    3.50    --  -33.50  77.00 -90.00   52
  3  ω   -100.00 -34.00   0.50    3.50    --  -33.50 -57.00-180.00  132
  4  ω    -86.00 -36.00   0.50    3.50    --  -33.50 178.00-120.00  100
  5  ω   -107.00 -35.00   0.50    3.50    --  -33.50 178.00 -30.00  144
  6  ω     48.00  88.00   0.50    3.50    --   36.47-127.00-142.00   80
  7  ω     34.00  75.00   0.50    3.50    --   36.47 -99.00   0.00   82
  8  ω    119.00 154.00   0.50   17.50    --  108.00  77.00 120.00   70
  9  ω    101.00 135.00   0.50   17.50    --  108.00  77.00-120.00   68
 10  ω     65.00 109.00   0.50   17.50    --  108.00-111.00 -60.00   88
 11  ω    142.00 172.00   0.50   17.50    --  108.00 111.00  90.00   60
 12  ω     44.00 120.00   0.50   17.50    --  108.00 -45.00 -60.00  152
 13  ω    107.00 173.00   0.50   17.50    --  108.00 111.00-120.00  132
 14  ω     39.00 105.00   0.50   17.50    --  108.00 -94.00-180.00  132
 15  ω    119.00 153.00   0.50   17.50    --  108.00 111.00 -30.00   68
 16  ω     75.00 133.00   0.50   17.50    --  108.00 178.00-180.00  116
 17  ω     95.00 178.00   0.50   17.50    --  108.00  45.00 -60.00  166
 18  ω    -15.00  11.00   0.50   10.00    --  -33.50  37.00-180.00   52
 19  ω      2.00  35.00   0.50   10.00    --  -33.50  37.00-180.00   66
 20  ω    -60.00 -38.00   0.50   10.00    --  -33.50  77.00 -60.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0162674000
_diffrn_orient_matrix_UB_12      -0.0156194000
_diffrn_orient_matrix_UB_13      0.0585480000
_diffrn_orient_matrix_UB_21      -0.0108373000
_diffrn_orient_matrix_UB_22      -0.0590780000
_diffrn_orient_matrix_UB_23      -0.0149048000
_diffrn_orient_matrix_UB_31      0.1131203000
_diffrn_orient_matrix_UB_32      -0.0034240000
_diffrn_orient_matrix_UB_33      -0.0098475000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18156
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.405
_diffrn_reflns_theta_min         3.512
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       prism
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          2.483
_refine_ls_shift/su_mean         0.068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1278P)²+4.8785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2143
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                6865
_reflns_number_total             7943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05041f2.cif
_cod_data_source_block           202305124
_cod_depositor_comments
'Adding full bibliography for 7132433--7132440.cif.'
_cod_original_cell_volume        8501.36(18)
_cod_database_code               7132434
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C20H20N2O2B10Cl2
_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   0.783
_shelx_estimated_absorpt_t_min   0.698
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.00(3)
 0.00(3)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1A) = Uanis(Cl1B)
Uiso(C1AA) = Uiso(C1AB)
4. Others
 Sof(Cl1B)=1-FVAR(1)
 Sof(Cl1A)=FVAR(1)
 Fixed Sof: C0AA(0.25) C1AA(0.25) C1AB(0.25)
5.a Boron cage BH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), B1(H1A), B2(H2A), B4(H4A), B5(H5), B6(H6),
 B7(H7), B9(H9), B10(H10), B11(H11), B12(H12), B14(H14), B15(H15), B16(H16),
 B18(H18), B19(H19), B20(H20), C5(H5A), C6(H6A), C7(H7A), C8(H8), B21(H21),
 B22(H22), B24(H24), B25(H25), B26(H26), B28(H28), B29(H29), B30(H30), B31(H31),
  B34(H34), B35(H35), B36(H36), B38(H38), B39(H39), B40(H40)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.772
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, 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
Cl1 Cl 0.88759(16) 0.58518(10) 0.70454(7) 0.0892(7) Uani 1 1 d . . . . .
Cl2 Cl 0.59310(14) 0.42289(9) 0.70405(7) 0.0812(6) Uani 1 1 d . . . . .
C1 C 0.6219(7) 0.6544(3) 0.6321(4) 0.082(2) Uani 1 1 d . . . . .
H1 H 0.5882 0.6942 0.6311 0.099 Uiso 1 1 calc R . . . .
C2 C 0.5694(6) 0.6060(3) 0.6016(3) 0.0692(18) Uani 1 1 d . . . . .
H2 H 0.4997 0.6120 0.5794 0.083 Uiso 1 1 calc R . . . .
C3 C 0.8520(6) 0.3529(3) 0.6274(3) 0.071(2) Uani 1 1 d . . . . .
H3 H 0.8833 0.3126 0.6251 0.086 Uiso 1 1 calc R . . . .
C4 C 0.9061(6) 0.4025(3) 0.5980(3) 0.0647(17) Uani 1 1 d . . . . .
H4 H 0.9750 0.3966 0.5751 0.078 Uiso 1 1 calc R . . . .
B1 B 0.6793(8) 0.6352(4) 0.6884(4) 0.081(3) Uani 1 1 d . . . . .
H1A H 0.6873 0.6598 0.7244 0.097 Uiso 1 1 calc R . . . .
B2 B 0.7491(7) 0.6498(3) 0.6300(4) 0.075(2) Uani 1 1 d . . . . .
H2A H 0.8015 0.6833 0.6284 0.090 Uiso 1 1 calc R . . . .
B3 B 0.7728(7) 0.5906(3) 0.6668(3) 0.066(2) Uani 1 1 d . . . . .
B4 B 0.6583(7) 0.5652(4) 0.6919(3) 0.070(2) Uani 1 1 d . . . . .
H4A H 0.6527 0.5438 0.7298 0.084 Uiso 1 1 calc R . . . .
B5 B 0.5640(8) 0.6090(4) 0.6692(4) 0.082(3) Uani 1 1 d . . . . .
H5 H 0.4959 0.6166 0.6923 0.098 Uiso 1 1 calc R . . . .
B6 B 0.6753(8) 0.6314(3) 0.5744(3) 0.074(2) Uani 1 1 d . . . . .
H6 H 0.6790 0.6533 0.5366 0.089 Uiso 1 1 calc R . . . .
B7 B 0.7704(6) 0.5890(3) 0.5956(3) 0.0599(17) Uani 1 1 d . . . . .
H7 H 0.8378 0.5828 0.5714 0.072 Uiso 1 1 calc R . . . .
B8 B 0.7166(6) 0.5358(3) 0.6342(3) 0.0546(15) Uani 1 1 d . . . . .
B9 B 0.5845(7) 0.5477(3) 0.6355(3) 0.0660(18) Uani 1 1 d . . . . .
H9 H 0.5300 0.5151 0.6367 0.079 Uiso 1 1 calc R . . . .
B10 B 0.6541(6) 0.5625(3) 0.5767(3) 0.0614(17) Uani 1 1 d . . . . .
H10 H 0.6442 0.5391 0.5402 0.074 Uiso 1 1 calc R . . . .
B11 B 0.7268(7) 0.3588(3) 0.6267(4) 0.072(2) Uani 1 1 d . . . . .
H11 H 0.6737 0.3256 0.6246 0.086 Uiso 1 1 calc R . . . .
B12 B 0.7979(7) 0.3713(4) 0.6848(3) 0.072(2) Uani 1 1 d . . . . .
H12 H 0.7900 0.3459 0.7201 0.086 Uiso 1 1 calc R . . . .
B13 B 0.7064(6) 0.4175(3) 0.6653(3) 0.0612(18) Uani 1 1 d . . . . .
B14 B 0.7053(6) 0.4216(3) 0.5941(3) 0.0601(17) Uani 1 1 d . . . . .
H14 H 0.6371 0.4293 0.5712 0.072 Uiso 1 1 calc R . . . .
B15 B 0.7989(7) 0.3783(3) 0.5704(3) 0.068(2) Uani 1 1 d . . . . .
H15 H 0.7936 0.3576 0.5320 0.082 Uiso 1 1 calc R . . . .
B16 B 0.8224(6) 0.4472(3) 0.5752(3) 0.0598(17) Uani 1 1 d . . . . .
H16 H 0.8318 0.4715 0.5391 0.072 Uiso 1 1 calc R . . . .
B17 B 0.7632(6) 0.4731(3) 0.6334(2) 0.0516(15) Uani 1 1 d . . . . .
B18 B 0.8211(6) 0.4417(3) 0.6895(3) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.8280 0.4623 0.7278 0.079 Uiso 1 1 calc R . . . .
B19 B 0.9156(7) 0.3974(4) 0.6656(3) 0.074(2) Uani 1 1 d . . . . .
H19 H 0.9844 0.3888 0.6878 0.089 Uiso 1 1 calc R . . . .
B20 B 0.8943(6) 0.4599(3) 0.6330(3) 0.0611(17) Uani 1 1 d . . . . .
H20 H 0.9499 0.4920 0.6344 0.073 Uiso 1 1 calc R . . . .
Cl3 Cl 0.38527(13) 0.29287(7) 0.42567(7) 0.0691(4) Uani 1 1 d . . . . .
Cl4 Cl 0.08959(12) 0.29838(6) 0.58748(7) 0.0686(4) Uani 1 1 d . . . . .
C5 C 0.1240(7) 0.3659(3) 0.3527(3) 0.0744(19) Uani 1 1 d . . . . .
H5A H 0.0921 0.3666 0.3125 0.089 Uiso 1 1 calc R . . . .
C6 C 0.0709(6) 0.3971(3) 0.4012(3) 0.0697(18) Uani 1 1 d . . . . .
H6A H 0.0017 0.4197 0.3950 0.084 Uiso 1 1 calc R . . . .
C7 C 0.3514(6) 0.3753(3) 0.6543(3) 0.075(2) Uani 1 1 d . . . . .
H7A H 0.3831 0.3787 0.6944 0.090 Uiso 1 1 calc R . . . .
C8 C 0.4064(6) 0.4032(3) 0.6031(3) 0.0722(19) Uani 1 1 d . . . . .
H8 H 0.4761 0.4258 0.6077 0.087 Uiso 1 1 calc R . . . .
B21 B 0.2495(7) 0.3670(3) 0.3588(3) 0.071(2) Uani 1 1 d . . . . .
H21 H 0.3031 0.3676 0.3258 0.085 Uiso 1 1 calc R . . . .
B22 B 0.1786(7) 0.3095(3) 0.3734(3) 0.0648(18) Uani 1 1 d . . . . .
H22 H 0.1863 0.2732 0.3494 0.078 Uiso 1 1 calc R . . . .
B23 B 0.2710(6) 0.3311(3) 0.4182(3) 0.0560(15) Uani 1 1 d . . . . .
B24 B 0.2715(7) 0.4026(3) 0.4195(3) 0.0645(19) Uani 1 1 d . . . . .
H24 H 0.3393 0.4263 0.4262 0.077 Uiso 1 1 calc R . . . .
B25 B 0.1764(8) 0.4235(3) 0.3745(4) 0.075(2) Uani 1 1 d . . . . .
H25 H 0.1807 0.4605 0.3514 0.090 Uiso 1 1 calc R . . . .
B26 B 0.1537(7) 0.4224(3) 0.4444(3) 0.0664(19) Uani 1 1 d . . . . .
H26 H 0.1437 0.4594 0.4670 0.080 Uiso 1 1 calc R . . . .
B27 B 0.2145(6) 0.3654(3) 0.4726(3) 0.0534(15) Uani 1 1 d . . . . .
B28 B 0.1555(6) 0.3077(3) 0.4435(3) 0.0568(15) Uani 1 1 d . . . . .
H28 H 0.1484 0.2703 0.4657 0.068 Uiso 1 1 calc R . . . .
B29 B 0.0621(7) 0.3293(4) 0.3989(3) 0.072(2) Uani 1 1 d . . . . .
H29 H -0.0064 0.3066 0.3914 0.086 Uiso 1 1 calc R . . . .
B30 B 0.0833(6) 0.3644(3) 0.4592(3) 0.0615(17) Uani 1 1 d . . . . .
H30 H 0.0279 0.3641 0.4915 0.074 Uiso 1 1 calc R . . . .
B31 B 0.2271(7) 0.3763(3) 0.6484(3) 0.073(2) Uani 1 1 d . . . . .
H31 H 0.1743 0.3795 0.6817 0.088 Uiso 1 1 calc R . . . .
B32 B 0.2962(7) 0.3167(3) 0.6373(3) 0.0656(19) Uani 1 1 d . . . . .
B33 B 0.2042(5) 0.3365(3) 0.5915(3) 0.0560(15) Uani 1 1 d . . . . .
B34 B 0.2056(6) 0.4077(3) 0.5865(3) 0.0627(18) Uani 1 1 d . . . . .
H34 H 0.1380 0.4313 0.5792 0.075 Uiso 1 1 calc R . . . .
B35 B 0.2996(7) 0.4307(3) 0.6282(4) 0.075(2) Uani 1 1 d . . . . .
H35 H 0.2952 0.4693 0.6486 0.091 Uiso 1 1 calc R . . . .
B36 B 0.3227(6) 0.4258(3) 0.5592(3) 0.0627(18) Uani 1 1 d . . . . .
H36 H 0.3331 0.4615 0.5346 0.075 Uiso 1 1 calc R . . . .
B37 B 0.2597(5) 0.3673(3) 0.5342(3) 0.0518(14) Uani 1 1 d . . . . .
B38 B 0.3188(6) 0.3109(3) 0.5667(3) 0.0564(15) Uani 1 1 d . . . . .
H38 H 0.3249 0.2722 0.5468 0.068 Uiso 1 1 calc R . . . .
B39 B 0.4143(7) 0.3346(4) 0.6094(3) 0.072(2) Uani 1 1 d . . . . .
H39 H 0.4827 0.3120 0.6179 0.086 Uiso 1 1 calc R . . . .
B40 B 0.3916(6) 0.3665(3) 0.5468(3) 0.0625(17) Uani 1 1 d . . . . .
H40 H 0.4459 0.3640 0.5141 0.075 Uiso 1 1 calc R . . . .
Cl0A Cl 0.9324(2) 0.24209(8) 0.70526(10) 0.0984(7) Uani 1 1 d . . . . .
Cl1A Cl 0.4331(4) 0.29730(18) 0.75924(16) 0.0900(9) Uani 0.484(3) 1 d . . . A 1
Cl1B Cl 0.5670(4) 0.20751(17) 0.75876(15) 0.0900(9) Uani 0.516(3) 1 d . . . A 2
C0AA C 1.0000 0.2768(6) 0.7500 0.17(2) Uani 0.5 2 d S T P . .
C1AA C 0.515(4) 0.2474(18) 0.779(2) 0.138(11) Uiso 0.25 1 d . . . A 1
C1AB C 0.364(4) 0.255(2) 0.7488(18) 0.138(11) Uiso 0.25 1 d . . . B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2 C1 B1 112.7(6) . . ?
C2 C1 B2 111.8(6) . . ?
C2 C1 B5 62.8(6) . . ?
C2 C1 B6 61.5(5) . . ?
B1 C1 B2 63.3(6) . . ?
B1 C1 B6 115.1(6) . . ?
B2 C1 B6 62.4(6) . . ?
B5 C1 B1 62.9(6) . . ?
B5 C1 B2 115.8(6) . . ?
B5 C1 B6 115.9(6) . . ?
C1 C2 B5 60.5(6) . . ?
C1 C2 B6 62.6(5) . . ?
C1 C2 B9 111.2(6) . . ?
C1 C2 B10 111.9(6) . . ?
B5 C2 B9 62.9(5) . . ?
B6 C2 B5 114.8(7) . . ?
B6 C2 B9 115.1(6) . . ?
B6 C2 B10 62.3(5) . . ?
B10 C2 B5 115.2(5) . . ?
B10 C2 B9 63.3(4) . . ?
C4 C3 B11 111.9(5) . . ?
C4 C3 B12 111.9(6) . . ?
C4 C3 B15 61.3(5) . . ?
C4 C3 B19 61.9(5) . . ?
B11 C3 B12 63.6(5) . . ?
B11 C3 B15 63.0(5) . . ?
B11 C3 B19 116.5(6) . . ?
B12 C3 B15 115.7(5) . . ?
B12 C3 B19 63.3(5) . . ?
B19 C3 B15 115.6(6) . . ?
C3 C4 B15 62.3(5) . . ?
C3 C4 B16 111.8(6) . . ?
C3 C4 B19 61.4(5) . . ?
C3 C4 B20 112.1(5) . . ?
B15 C4 B19 116.1(6) . . ?
B16 C4 B15 62.7(5) . . ?
B16 C4 B19 115.9(5) . . ?
B16 C4 B20 63.2(4) . . ?
B20 C4 B15 115.9(5) . . ?
B20 C4 B19 63.5(4) . . ?
C1 B1 B2 59.1(5) . . ?
C1 B1 B3 104.2(6) . . ?
C1 B1 B4 104.6(6) . . ?
C1 B1 B5 58.1(6) . . ?
B2 B1 B4 109.0(5) . . ?
B3 B1 B2 60.2(5) . . ?
B3 B1 B4 60.0(5) . . ?
B5 B1 B2 108.3(7) . . ?
B5 B1 B3 107.6(6) . . ?
B5 B1 B4 60.2(5) . . ?
C1 B2 B1 57.6(5) . . ?
C1 B2 B3 102.7(7) . . ?
C1 B2 B6 59.0(5) . . ?
C1 B2 B7 103.5(6) . . ?
B1 B2 B3 59.6(5) . . ?
B1 B2 B7 108.1(6) . . ?
B3 B2 B7 60.4(4) . . ?
B6 B2 B1 107.7(7) . . ?
B6 B2 B3 106.9(6) . . ?
B6 B2 B7 58.8(5) . . ?
B1 B3 Cl1 119.1(5) . . ?
B1 B3 B2 60.2(5) . . ?
B1 B3 B4 60.4(5) . . ?
B1 B3 B7 108.0(5) . . ?
B2 B3 Cl1 119.0(6) . . ?
B2 B3 B7 59.8(4) . . ?
B4 B3 Cl1 121.3(5) . . ?
B4 B3 B2 109.3(6) . . ?
B4 B3 B7 109.4(6) . . ?
B7 B3 Cl1 122.5(6) . . ?
B8 B3 Cl1 123.1(5) . . ?
B8 B3 B1 109.5(6) . . ?
B8 B3 B2 109.5(5) . . ?
B8 B3 B4 61.2(5) . . ?
B8 B3 B7 60.8(4) . . ?
B1 B4 B8 107.2(6) . . ?
B1 B4 B9 107.0(6) . . ?
B3 B4 B1 59.6(5) . . ?
B3 B4 B5 106.2(7) . . ?
B3 B4 B8 59.2(4) . . ?
B3 B4 B9 106.6(5) . . ?
B5 B4 B1 58.9(5) . . ?
B5 B4 B8 107.7(5) . . ?
B5 B4 B9 60.1(5) . . ?
B9 B4 B8 60.0(4) . . ?
C1 B5 C2 56.7(5) . . ?
C1 B5 B1 59.0(6) . . ?
C1 B5 B4 105.9(7) . . ?
C1 B5 B9 104.7(6) . . ?
C2 B5 B1 104.8(7) . . ?
C2 B5 B4 105.2(5) . . ?
C2 B5 B9 58.7(4) . . ?
B1 B5 B4 61.0(6) . . ?
B1 B5 B9 108.8(6) . . ?
B4 B5 B9 60.3(5) . . ?
C1 B6 B2 58.6(5) . . ?
C1 B6 B7 104.6(5) . . ?
C1 B6 B10 103.7(6) . . ?
C2 B6 C1 55.9(5) . . ?
C2 B6 B2 104.3(6) . . ?
C2 B6 B7 104.9(6) . . ?
C2 B6 B10 58.7(5) . . ?
B7 B6 B2 60.7(5) . . ?
B7 B6 B10 60.4(4) . . ?
B10 B6 B2 108.7(6) . . ?
B2 B7 B3 59.8(5) . . ?
B2 B7 B8 108.1(6) . . ?
B3 B7 B8 59.0(4) . . ?
B6 B7 B2 60.4(5) . . ?
B6 B7 B3 107.7(6) . . ?
B6 B7 B8 109.0(6) . . ?
B6 B7 B10 60.2(5) . . ?
B10 B7 B2 108.3(6) . . ?
B10 B7 B3 107.0(6) . . ?
B10 B7 B8 60.6(4) . . ?
B3 B8 B4 59.6(5) . . ?
B3 B8 B7 60.2(4) . . ?
B3 B8 B9 106.4(5) . . ?
B3 B8 B10 106.3(5) . . ?
B7 B8 B4 107.6(5) . . ?
B7 B8 B9 106.4(5) . . ?
B7 B8 B10 58.5(4) . . ?
B9 B8 B4 59.4(4) . . ?
B9 B8 B10 59.6(4) . . ?
B10 B8 B4 107.0(5) . . ?
B17 B8 B3 124.8(6) . . ?
B17 B8 B4 123.2(5) . . ?
B17 B8 B7 122.4(5) . . ?
B17 B8 B9 121.2(6) . . ?
B17 B8 B10 120.6(5) . . ?
C2 B9 B4 104.5(6) . . ?
C2 B9 B5 58.4(5) . . ?
C2 B9 B8 104.4(6) . . ?
C2 B9 B10 58.0(4) . . ?
B4 B9 B8 60.6(4) . . ?
B5 B9 B4 59.6(5) . . ?
B5 B9 B8 107.7(7) . . ?
B5 B9 B10 107.1(6) . . ?
B10 B9 B4 108.4(6) . . ?
B10 B9 B8 60.3(4) . . ?
C2 B10 B6 58.9(5) . . ?
C2 B10 B7 104.4(5) . . ?
C2 B10 B8 104.8(5) . . ?
C2 B10 B9 58.7(4) . . ?
B6 B10 B8 108.6(6) . . ?
B6 B10 B9 108.5(6) . . ?
B7 B10 B6 59.5(5) . . ?
B7 B10 B8 60.8(4) . . ?
B7 B10 B9 108.6(5) . . ?
B9 B10 B8 60.1(4) . . ?
C3 B11 B12 58.1(5) . . ?
C3 B11 B13 102.7(7) . . ?
C3 B11 B14 104.0(6) . . ?
C3 B11 B15 59.5(5) . . ?
B12 B11 B13 59.2(5) . . ?
B12 B11 B14 107.8(6) . . ?
B12 B11 B15 108.3(7) . . ?
B13 B11 B14 59.9(4) . . ?
B15 B11 B13 106.7(6) . . ?
B15 B11 B14 59.0(4) . . ?
C3 B12 B11 58.4(5) . . ?
C3 B12 B13 104.1(5) . . ?
C3 B12 B18 104.6(5) . . ?
C3 B12 B19 59.0(5) . . ?
B11 B12 B18 108.7(5) . . ?
B11 B12 B19 108.6(5) . . ?
B13 B12 B11 60.8(5) . . ?
B13 B12 B18 59.3(5) . . ?
B13 B12 B19 107.4(6) . . ?
B19 B12 B18 60.1(5) . . ?
B11 B13 Cl2 118.9(6) . . ?
B11 B13 B14 60.5(4) . . ?
B12 B13 Cl2 119.0(4) . . ?
B12 B13 B11 60.0(5) . . ?
B12 B13 B14 108.8(5) . . ?
B12 B13 B17 110.2(6) . . ?
B14 B13 Cl2 121.8(5) . . ?
B17 B13 Cl2 122.8(5) . . ?
B17 B13 B11 109.8(5) . . ?
B17 B13 B14 60.7(4) . . ?
B18 B13 Cl2 121.3(5) . . ?
B18 B13 B11 109.8(6) . . ?
B18 B13 B12 61.5(5) . . ?
B18 B13 B14 109.4(5) . . ?
B18 B13 B17 60.8(4) . . ?
B13 B14 B11 59.7(4) . . ?
B13 B14 B17 59.4(4) . . ?
B15 B14 B11 59.9(4) . . ?
B15 B14 B13 107.2(5) . . ?
B15 B14 B17 108.7(6) . . ?
B16 B14 B11 107.5(6) . . ?
B16 B14 B13 106.5(6) . . ?
B16 B14 B15 60.1(4) . . ?
B16 B14 B17 60.2(4) . . ?
B17 B14 B11 108.1(6) . . ?
C3 B15 B11 57.5(5) . . ?
C3 B15 B14 104.0(5) . . ?
C3 B15 B16 103.5(6) . . ?
C4 B15 C3 56.4(5) . . ?
C4 B15 B11 103.4(6) . . ?
C4 B15 B14 104.0(6) . . ?
C4 B15 B16 58.2(5) . . ?
B14 B15 B11 61.0(4) . . ?
B16 B15 B11 108.2(5) . . ?
B16 B15 B14 59.9(4) . . ?
C4 B16 B14 104.8(5) . . ?
C4 B16 B15 59.2(5) . . ?
C4 B16 B17 105.0(4) . . ?
C4 B16 B20 58.7(4) . . ?
B14 B16 B15 60.1(4) . . ?
B14 B16 B17 61.1(4) . . ?
B14 B16 B20 109.1(5) . . ?
B15 B16 B17 109.5(5) . . ?
B15 B16 B20 109.2(5) . . ?
B20 B16 B17 60.2(4) . . ?
B8 B17 B13 124.5(5) . . ?
B8 B17 B14 120.9(5) . . ?
B8 B17 B16 120.7(5) . . ?
B8 B17 B18 124.1(5) . . ?
B8 B17 B20 122.3(6) . . ?
B13 B17 B14 59.9(4) . . ?
B13 B17 B16 105.8(5) . . ?
B13 B17 B18 59.1(4) . . ?
B13 B17 B20 106.1(5) . . ?
B16 B17 B14 58.8(4) . . ?
B16 B17 B18 107.0(4) . . ?
B18 B17 B14 107.5(5) . . ?
B20 B17 B14 106.7(5) . . ?
B20 B17 B16 59.5(4) . . ?
B20 B17 B18 59.8(4) . . ?
B13 B18 B12 59.2(5) . . ?
B13 B18 B17 60.1(4) . . ?
B13 B18 B19 106.7(6) . . ?
B13 B18 B20 107.1(5) . . ?
B17 B18 B12 107.8(6) . . ?
B17 B18 B19 108.5(5) . . ?
B19 B18 B12 59.3(5) . . ?
B20 B18 B12 107.2(5) . . ?
B20 B18 B17 60.0(4) . . ?
B20 B18 B19 60.3(4) . . ?
C3 B19 C4 56.7(5) . . ?
C3 B19 B12 57.7(5) . . ?
C3 B19 B18 104.1(6) . . ?
C3 B19 B20 103.8(6) . . ?
C4 B19 B12 103.3(7) . . ?
C4 B19 B18 103.5(5) . . ?
C4 B19 B20 57.9(4) . . ?
B12 B19 B18 60.7(5) . . ?
B12 B19 B20 107.8(6) . . ?
B18 B19 B20 59.7(4) . . ?
C4 B20 B16 58.1(4) . . ?
C4 B20 B17 104.5(6) . . ?
C4 B20 B18 104.2(6) . . ?
C4 B20 B19 58.6(4) . . ?
B16 B20 B17 60.2(4) . . ?
B16 B20 B18 107.9(6) . . ?
B16 B20 B19 107.7(6) . . ?
B17 B20 B19 108.4(6) . . ?
B18 B20 B17 60.2(4) . . ?
B18 B20 B19 60.0(4) . . ?
C6 C5 B21 111.2(7) . . ?
C6 C5 B22 111.6(6) . . ?
C6 C5 B25 61.6(5) . . ?
C6 C5 B29 62.1(5) . . ?
B21 C5 B25 63.0(5) . . ?
B21 C5 B29 115.6(6) . . ?
B22 C5 B21 63.3(5) . . ?
B22 C5 B25 116.1(7) . . ?
B22 C5 B29 62.8(5) . . ?
B29 C5 B25 116.3(6) . . ?
C5 C6 B25 61.6(5) . . ?
C5 C6 B26 112.4(6) . . ?
C5 C6 B29 61.3(5) . . ?
C5 C6 B30 111.9(5) . . ?
B25 C6 B29 115.6(6) . . ?
B26 C6 B25 63.8(5) . . ?
B26 C6 B29 116.5(6) . . ?
B26 C6 B30 63.8(5) . . ?
B30 C6 B25 116.8(6) . . ?
B30 C6 B29 63.2(5) . . ?
C8 C7 B31 111.8(7) . . ?
C8 C7 B32 111.7(6) . . ?
C8 C7 B35 61.8(5) . . ?
C8 C7 B39 61.7(5) . . ?
B31 C7 B32 63.8(5) . . ?
B31 C7 B35 62.8(5) . . ?
B31 C7 B39 115.8(6) . . ?
B32 C7 B39 62.6(5) . . ?
B35 C7 B32 115.9(6) . . ?
B35 C7 B39 115.6(6) . . ?
C7 C8 B35 60.5(5) . . ?
C7 C8 B36 111.2(6) . . ?
C7 C8 B39 62.0(5) . . ?
C7 C8 B40 111.6(6) . . ?
B35 C8 B39 114.8(6) . . ?
B36 C8 B35 62.9(5) . . ?
B36 C8 B39 116.0(6) . . ?
B36 C8 B40 63.7(5) . . ?
B40 C8 B35 115.3(6) . . ?
B40 C8 B39 62.9(5) . . ?
C5 B21 B22 58.0(5) . . ?
C5 B21 B23 103.4(6) . . ?
C5 B21 B24 104.4(6) . . ?
C5 B21 B25 58.8(5) . . ?
B22 B21 B24 108.7(5) . . ?
B22 B21 B25 108.2(6) . . ?
B23 B21 B22 59.7(4) . . ?
B23 B21 B24 60.6(4) . . ?
B23 B21 B25 108.2(5) . . ?
B25 B21 B24 60.1(5) . . ?
C5 B22 B21 58.6(5) . . ?
C5 B22 B23 104.2(5) . . ?
C5 B22 B28 104.5(5) . . ?
C5 B22 B29 59.1(5) . . ?
B21 B22 B28 108.5(5) . . ?
B23 B22 B21 60.1(5) . . ?
B23 B22 B28 60.0(4) . . ?
B23 B22 B29 107.7(5) . . ?
B29 B22 B21 108.7(6) . . ?
B29 B22 B28 59.7(4) . . ?
B21 B23 Cl3 119.7(5) . . ?
B21 B23 B24 60.4(4) . . ?
B21 B23 B27 109.4(5) . . ?
B21 B23 B28 109.2(6) . . ?
B22 B23 Cl3 119.8(4) . . ?
B22 B23 B21 60.1(5) . . ?
B22 B23 B24 108.8(6) . . ?
B22 B23 B27 109.9(5) . . ?
B22 B23 B28 60.8(4) . . ?
B24 B23 Cl3 121.6(5) . . ?
B27 B23 Cl3 122.2(5) . . ?
B27 B23 B24 60.3(4) . . ?
B28 B23 Cl3 121.5(4) . . ?
B28 B23 B24 109.1(5) . . ?
B28 B23 B27 61.0(4) . . ?
B21 B24 B23 59.0(4) . . ?
B21 B24 B27 107.6(5) . . ?
B23 B24 B27 59.5(4) . . ?
B25 B24 B21 59.3(5) . . ?
B25 B24 B23 106.3(6) . . ?
B25 B24 B27 108.6(6) . . ?
B26 B24 B21 107.1(7) . . ?
B26 B24 B23 106.5(5) . . ?
B26 B24 B25 60.2(5) . . ?
B26 B24 B27 60.3(4) . . ?
C5 B25 C6 56.8(5) . . ?
C5 B25 B21 58.2(5) . . ?
C5 B25 B24 104.4(6) . . ?
C5 B25 B26 103.6(6) . . ?
C6 B25 B21 103.6(6) . . ?
C6 B25 B24 103.3(5) . . ?
C6 B25 B26 57.5(5) . . ?
B21 B25 B24 60.6(5) . . ?
B21 B25 B26 107.6(6) . . ?
B24 B25 B26 59.5(5) . . ?
C6 B26 B24 104.7(6) . . ?
C6 B26 B25 58.7(5) . . ?
C6 B26 B27 104.7(5) . . ?
C6 B26 B30 58.2(5) . . ?
B24 B26 B25 60.3(5) . . ?
B24 B26 B27 60.6(4) . . ?
B24 B26 B30 108.5(5) . . ?
B25 B26 B27 108.9(5) . . ?
B30 B26 B25 108.0(6) . . ?
B30 B26 B27 60.2(4) . . ?
B23 B27 B24 60.1(4) . . ?
B23 B27 B26 106.0(5) . . ?
B23 B27 B28 59.2(4) . . ?
B23 B27 B30 105.4(5) . . ?
B24 B27 B28 107.6(5) . . ?
B26 B27 B24 59.0(4) . . ?
B26 B27 B28 106.4(5) . . ?
B26 B27 B30 59.4(5) . . ?
B30 B27 B24 106.6(6) . . ?
B30 B27 B28 58.8(4) . . ?
B37 B27 B23 124.9(6) . . ?
B37 B27 B24 121.4(6) . . ?
B37 B27 B26 120.7(5) . . ?
B37 B27 B28 124.0(5) . . ?
B37 B27 B30 122.2(5) . . ?
B22 B28 B27 107.7(5) . . ?
B23 B28 B22 59.2(4) . . ?
B23 B28 B27 59.8(4) . . ?
B29 B28 B22 59.3(5) . . ?
B29 B28 B23 106.8(5) . . ?
B29 B28 B27 108.7(5) . . ?
B29 B28 B30 60.4(4) . . ?
B30 B28 B22 107.2(5) . . ?
B30 B28 B23 106.9(5) . . ?
B30 B28 B27 60.1(4) . . ?
C5 B29 C6 56.6(4) . . ?
C5 B29 B22 58.1(5) . . ?
C5 B29 B28 104.7(6) . . ?
C5 B29 B30 103.7(6) . . ?
C6 B29 B22 103.5(6) . . ?
C6 B29 B28 103.6(6) . . ?
C6 B29 B30 57.7(4) . . ?
B22 B29 B30 108.0(6) . . ?
B28 B29 B22 61.0(5) . . ?
B28 B29 B30 59.8(5) . . ?
C6 B30 B26 57.9(5) . . ?
C6 B30 B27 104.7(5) . . ?
C6 B30 B28 104.7(5) . . ?
C6 B30 B29 59.1(5) . . ?
B26 B30 B27 60.4(4) . . ?
B28 B30 B26 108.9(5) . . ?
B28 B30 B27 61.0(4) . . ?
B28 B30 B29 59.8(5) . . ?
B29 B30 B26 108.2(6) . . ?
B29 B30 B27 108.9(5) . . ?
C7 B31 B32 58.9(5) . . ?
C7 B31 B33 103.6(6) . . ?
C7 B31 B34 104.3(6) . . ?
C7 B31 B35 59.0(5) . . ?
B33 B31 B32 59.3(4) . . ?
B33 B31 B34 60.9(4) . . ?
B34 B31 B32 108.7(5) . . ?
B35 B31 B32 108.8(6) . . ?
B35 B31 B33 107.6(6) . . ?
B35 B31 B34 59.1(5) . . ?
C7 B32 B31 57.3(5) . . ?
C7 B32 B33 103.0(6) . . ?
C7 B32 B38 104.1(5) . . ?
C7 B32 B39 59.7(5) . . ?
B31 B32 B38 108.0(6) . . ?
B31 B32 B39 108.0(6) . . ?
B33 B32 B31 60.1(5) . . ?
B33 B32 B38 59.8(4) . . ?
B33 B32 B39 107.1(6) . . ?
B39 B32 B38 59.2(4) . . ?
B31 B33 Cl4 119.3(5) . . ?
B31 B33 B34 59.4(5) . . ?
B31 B33 B37 109.4(5) . . ?
B31 B33 B38 109.7(6) . . ?
B32 B33 Cl4 118.8(5) . . ?
B32 B33 B31 60.6(5) . . ?
B32 B33 B34 108.7(6) . . ?
B32 B33 B37 110.8(5) . . ?
B32 B33 B38 61.4(4) . . ?
B34 B33 Cl4 122.2(5) . . ?
B34 B33 B37 60.7(4) . . ?
B37 B33 Cl4 122.3(5) . . ?
B38 B33 Cl4 121.5(4) . . ?
B38 B33 B34 109.1(5) . . ?
B38 B33 B37 61.1(4) . . ?
B31 B34 B33 59.7(4) . . ?
B31 B34 B36 108.1(6) . . ?
B31 B34 B37 108.9(5) . . ?
B33 B34 B37 59.7(4) . . ?
B35 B34 B31 60.0(5) . . ?
B35 B34 B33 107.3(6) . . ?
B35 B34 B36 60.4(5) . . ?
B35 B34 B37 109.5(6) . . ?
B36 B34 B33 107.1(5) . . ?
B36 B34 B37 60.6(4) . . ?
C7 B35 C8 57.7(5) . . ?
C7 B35 B31 58.1(5) . . ?
C7 B35 B34 104.9(6) . . ?
C7 B35 B36 104.6(6) . . ?
C8 B35 B31 104.8(6) . . ?
C8 B35 B34 104.5(5) . . ?
C8 B35 B36 57.5(5) . . ?
B31 B35 B36 109.2(6) . . ?
B34 B35 B31 60.9(5) . . ?
B34 B35 B36 60.8(5) . . ?
C8 B36 B34 104.5(5) . . ?
C8 B36 B35 59.5(5) . . ?
C8 B36 B37 105.4(5) . . ?
C8 B36 B40 59.0(5) . . ?
B34 B36 B37 60.8(4) . . ?
B34 B36 B40 108.1(5) . . ?
B35 B36 B34 58.8(5) . . ?
B35 B36 B37 108.4(5) . . ?
B35 B36 B40 108.7(6) . . ?
B40 B36 B37 60.0(4) . . ?
B27 B37 B33 125.7(5) . . ?
B27 B37 B34 123.0(6) . . ?
B27 B37 B36 121.1(5) . . ?
B27 B37 B38 123.8(5) . . ?
B27 B37 B40 121.5(5) . . ?
B33 B37 B34 59.6(4) . . ?
B33 B37 B36 105.4(5) . . ?
B33 B37 B38 58.9(4) . . ?
B34 B37 B38 106.5(5) . . ?
B36 B37 B34 58.6(4) . . ?
B36 B37 B38 105.9(5) . . ?
B40 B37 B33 105.2(5) . . ?
B40 B37 B34 105.8(5) . . ?
B40 B37 B36 59.2(4) . . ?
B40 B37 B38 58.9(4) . . ?
B32 B38 B37 107.9(5) . . ?
B33 B38 B32 58.8(4) . . ?
B33 B38 B37 60.0(4) . . ?
B39 B38 B32 60.0(5) . . ?
B39 B38 B33 106.9(5) . . ?
B39 B38 B37 109.0(5) . . ?
B39 B38 B40 60.7(5) . . ?
B40 B38 B32 107.8(5) . . ?
B40 B38 B33 106.8(5) . . ?
B40 B38 B37 60.0(4) . . ?
C7 B39 B32 57.7(5) . . ?
C7 B39 B38 103.9(6) . . ?
C7 B39 B40 103.0(6) . . ?
C8 B39 C7 56.3(5) . . ?
C8 B39 B32 103.4(6) . . ?
C8 B39 B38 103.5(6) . . ?
C8 B39 B40 57.7(5) . . ?
B32 B39 B40 107.8(6) . . ?
B38 B39 B32 60.9(5) . . ?
B38 B39 B40 59.7(4) . . ?
C8 B40 B36 57.4(5) . . ?
C8 B40 B37 104.8(5) . . ?
C8 B40 B38 104.8(5) . . ?
C8 B40 B39 59.4(5) . . ?
B36 B40 B37 60.8(4) . . ?
B36 B40 B39 107.9(6) . . ?
B38 B40 B36 108.9(5) . . ?
B38 B40 B37 61.1(4) . . ?
B38 B40 B39 59.6(5) . . ?
B39 B40 B37 109.1(5) . . ?
C1AA Cl1A Cl1A 57.4(17) . 4_656 ?
C1AA Cl1A Cl1A 57.8(17) 4_656 4_656 ?
C1AA Cl1A C1AA 51(4) 4_656 . ?
Cl1B Cl1B C1AB 124(2) 4_656 4_656 ?
Cl0A C0AA Cl0A 117.7(10) . 4_756 ?
Cl1A C1AA Cl1A 64.8(18) 4_656 . ?
C1AA C1AA Cl1A 64(2) 4_656 . ?
C1AA C1AA Cl1A 65(3) 4_656 4_656 ?
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
Cl1 B3 1.816(8) . ?
Cl2 B13 1.812(7) . ?
C1 C2 1.603(11) . ?
C1 B1 1.685(12) . ?
C1 B2 1.711(13) . ?
C1 B5 1.668(14) . ?
C1 B6 1.719(12) . ?
C2 B5 1.706(12) . ?
C2 B6 1.702(13) . ?
C2 B9 1.710(10) . ?
C2 B10 1.698(10) . ?
C3 C4 1.622(9) . ?
C3 B11 1.687(12) . ?
C3 B12 1.682(9) . ?
C3 B15 1.724(11) . ?
C3 B19 1.705(14) . ?
C4 B15 1.708(12) . ?
C4 B16 1.691(9) . ?
C4 B19 1.713(10) . ?
C4 B20 1.701(10) . ?
B1 B2 1.782(15) . ?
B1 B3 1.771(11) . ?
B1 B4 1.787(14) . ?
B1 B5 1.750(15) . ?
B2 B3 1.782(12) . ?
B2 B6 1.776(13) . ?
B2 B7 1.781(11) . ?
B3 B4 1.779(14) . ?
B3 B7 1.792(10) . ?
B3 B8 1.771(11) . ?
B4 B5 1.773(11) . ?
B4 B8 1.807(9) . ?
B4 B9 1.786(12) . ?
B5 B9 1.783(11) . ?
B6 B7 1.747(10) . ?
B6 B10 1.760(12) . ?
B7 B8 1.805(11) . ?
B7 B10 1.763(12) . ?
B8 B9 1.798(11) . ?
B8 B10 1.801(9) . ?
B8 B17 1.700(9) . ?
B9 B10 1.789(11) . ?
B11 B12 1.774(14) . ?
B11 B13 1.789(11) . ?
B11 B14 1.804(10) . ?
B11 B15 1.784(11) . ?
B12 B13 1.761(10) . ?
B12 B18 1.803(13) . ?
B12 B19 1.778(13) . ?
B13 B14 1.793(9) . ?
B13 B17 1.783(10) . ?
B13 B18 1.764(13) . ?
B14 B15 1.768(10) . ?
B14 B16 1.765(11) . ?
B14 B17 1.806(11) . ?
B15 B16 1.768(11) . ?
B16 B17 1.791(9) . ?
B16 B20 1.777(11) . ?
B17 B18 1.794(9) . ?
B17 B20 1.791(10) . ?
B18 B19 1.792(10) . ?
B18 B20 1.787(10) . ?
B19 B20 1.797(10) . ?
Cl3 B23 1.820(7) . ?
Cl4 B33 1.815(7) . ?
C5 C6 1.617(10) . ?
C5 B21 1.691(13) . ?
C5 B22 1.681(10) . ?
C5 B25 1.701(12) . ?
C5 B29 1.700(11) . ?
C6 B25 1.701(11) . ?
C6 B26 1.679(12) . ?
C6 B29 1.711(11) . ?
C6 B30 1.685(10) . ?
C7 C8 1.642(10) . ?
C7 B31 1.675(13) . ?
C7 B32 1.705(11) . ?
C7 B35 1.691(13) . ?
C7 B39 1.741(12) . ?
C8 B35 1.712(12) . ?
C8 B36 1.675(12) . ?
C8 B39 1.737(11) . ?
C8 B40 1.705(10) . ?
B21 B22 1.770(11) . ?
B21 B23 1.769(11) . ?
B21 B24 1.795(12) . ?
B21 B25 1.773(12) . ?
B22 B23 1.762(12) . ?
B22 B28 1.791(11) . ?
B22 B29 1.762(12) . ?
B23 B24 1.799(9) . ?
B23 B27 1.788(9) . ?
B23 B28 1.777(10) . ?
B24 B25 1.786(14) . ?
B24 B26 1.773(11) . ?
B24 B27 1.803(9) . ?
B25 B26 1.785(12) . ?
B26 B27 1.797(10) . ?
B26 B30 1.778(11) . ?
B27 B28 1.809(10) . ?
B27 B30 1.793(11) . ?
B27 B37 1.665(11) . ?
B28 B29 1.768(12) . ?
B28 B30 1.769(10) . ?
B29 B30 1.780(11) . ?
B31 B32 1.786(12) . ?
B31 B33 1.776(11) . ?
B31 B34 1.771(12) . ?
B31 B35 1.755(12) . ?
B32 B33 1.761(12) . ?
B32 B38 1.807(11) . ?
B32 B39 1.791(12) . ?
B33 B34 1.797(9) . ?
B33 B37 1.799(9) . ?
B33 B38 1.779(10) . ?
B34 B35 1.740(13) . ?
B34 B36 1.775(11) . ?
B34 B37 1.816(9) . ?
B35 B36 1.769(11) . ?
B36 B37 1.813(10) . ?
B36 B40 1.784(11) . ?
B37 B38 1.819(10) . ?
B37 B40 1.798(11) . ?
B38 B39 1.776(12) . ?
B38 B40 1.779(10) . ?
B39 B40 1.796(12) . ?
Cl0A C0AA 1.690(9) . ?
Cl1A Cl1A 1.854(11) 4_656 ?
Cl1A C1AA 1.73(5) 4_656 ?
Cl1A C1AA 1.73(5) . ?
Cl1B Cl1B 1.852(10) 4_656 ?
Cl1B C1AB 1.53(5) 4_656 ?
C0AA Cl0A 1.690(9) 4_756 ?
C1AA Cl1A 1.73(5) 4_656 ?
C1AA C1AA 1.49(11) 4_656 ?
C1AB Cl1B 1.53(5) 4_656 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.00(3)
2 0.00(3)
