#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:06:40 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/24/7132433.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_7132433
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         'C8 H30 B20'
_chemical_formula_sum            'C8 H30 B20'
_chemical_formula_weight         342.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-07 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            2
_cell_length_a                   9.5876(5)
_cell_length_b                   11.2736(5)
_cell_length_c                   10.0616(5)
_cell_measurement_reflns_used    1541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6290
_cell_measurement_theta_min      3.9130
_cell_volume                     1087.53(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  36.00   1.00    2.00    --  -33.50  77.00 -90.00   98
  2  ω   -103.00  -5.00   1.00    2.00    --  -33.50 -77.00  60.00   98
  3  ω    -52.00  35.00   1.00    2.00    --  -33.50  57.00-180.00   87
  4  ω     58.00 110.00   1.00    2.00    --   36.47 178.00  90.00   52
  5  ω     27.00 102.00   1.00    2.00    --   36.47  57.00-120.00   75
  6  ω     61.00 101.00   1.00    2.00    --   36.47  57.00 150.00   40
  7  ω     20.00  53.00   1.00    2.00    --   36.47  57.00 150.00   33
  8  ω     46.00 108.00   1.00    8.00    --  108.00 -45.00   0.00   62
  9  ω     95.00 140.00   1.00    8.00    --  108.00  45.00-150.00   45
 10  ω     37.00 127.00   1.00    8.00    --  108.00 -30.00-180.00   90
 11  ω     38.00 122.00   1.00    8.00    --  108.00 -45.00 -60.00   84
 12  ω     62.00  87.00   1.00    8.00    --  108.00 -94.00  60.00   25
 13  ω     40.00 108.00   1.00    8.00    --  108.00 -94.00 -30.00   68
 14  ω     82.00 146.00   1.00    8.00    --  108.00  30.00   0.00   64
;
_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      -0.0115824000
_diffrn_orient_matrix_UB_12      -0.1325107000
_diffrn_orient_matrix_UB_13      -0.0351723000
_diffrn_orient_matrix_UB_21      -0.0270680000
_diffrn_orient_matrix_UB_22      -0.0293132000
_diffrn_orient_matrix_UB_23      0.1473403000
_diffrn_orient_matrix_UB_31      -0.1580682000
_diffrn_orient_matrix_UB_32      0.0147369000
_diffrn_orient_matrix_UB_33      -0.0226953000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3815
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.045
_diffrn_reflns_theta_max         67.044
_diffrn_reflns_theta_min         5.895
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1033
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1314P)²+0.1034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                873
_reflns_number_total             1033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05041f2.cif
_cod_data_source_block           202107200
_cod_depositor_comments
'Adding full bibliography for 7132433--7132440.cif.'
_cod_database_code               7132433
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C30H3O5N2B10
_chemical_oxdiff_usercomment     r
_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   0.972
_shelx_estimated_absorpt_t_min   0.958
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1
 1.4 with sigma of 0.02
 C3-C1
 1.55 with sigma of 0.02
3. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H3C(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
4.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
4.b Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5)
;
_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 1.471
_oxdiff_exptl_absorpt_empirical_full_min 0.888
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'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
C1 C 0.29478(19) 0.81042(19) 0.5000 0.0425(6) Uani 1 2 d DS T P . .
C2 C 0.2104(2) 0.68103(19) 0.5000 0.0480(6) Uani 1 2 d DS T P . .
C3 C 0.4533(2) 0.8110(2) 0.5000 0.0600(7) Uani 1 2 d DS T P . .
H3A H 0.4871 0.7407 0.5431 0.090 Uiso 0.5 1 calc GR . . A -1
H3B H 0.4863 0.8797 0.5468 0.090 Uiso 0.5 1 calc GR . . A -1
H3C H 0.4867 0.8131 0.4101 0.090 Uiso 0.5 1 calc GR . . A -1
C4 C 0.2945(3) 0.5656(2) 0.5000 0.0701(8) Uani 1 2 d S T P . .
H4A H 0.3781 0.5762 0.4488 0.105 Uiso 0.5 1 calc GR . . B -1
H4B H 0.2396 0.5032 0.4615 0.105 Uiso 0.5 1 calc GR . . B -1
H4C H 0.3186 0.5449 0.5897 0.105 Uiso 0.5 1 calc GR . . B -1
B1 B 0.20325(15) 0.91429(14) 0.41208(15) 0.0386(5) Uani 1 1 d . . . . .
H1 H 0.2519 0.9866 0.3551 0.046 Uiso 1 1 calc R . . . .
B2 B 0.21167(17) 0.76502(15) 0.35723(17) 0.0460(5) Uani 1 1 d . . . . .
H2 H 0.2661 0.7394 0.2654 0.055 Uiso 1 1 calc R . . . .
B3 B 0.05912(19) 0.69167(15) 0.41158(19) 0.0514(5) Uani 1 1 d . . . . .
H3 H 0.0130 0.6184 0.3542 0.062 Uiso 1 1 calc R . . . .
B4 B -0.0446(2) 0.7953(2) 0.5000 0.0451(6) Uani 1 2 d S T P . .
H4 H -0.1592 0.7900 0.5000 0.054 Uiso 1 2 calc RS T P . .
B5 B 0.05105(16) 0.84120(14) 0.35670(16) 0.0422(5) Uani 1 1 d . . . . .
H5 H -0.0008 0.8661 0.2633 0.051 Uiso 1 1 calc R . . . .
B6 B 0.0430(2) 0.93477(17) 0.5000 0.0351(5) Uani 1 2 d S T P . .
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'
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 110.48(12) . . ?
C2 C1 B1 110.48(12) . 6_556 ?
C2 C1 B2 61.00(9) . 6_556 ?
C2 C1 B2 61.00(9) . . ?
C3 C1 C2 119.3(2) . . ?
C3 C1 B1 120.67(16) . 6_556 ?
C3 C1 B1 120.67(16) . . ?
C3 C1 B2 117.68(10) . 6_556 ?
C3 C1 B2 117.68(10) . . ?
B1 C1 B1 62.30(12) . 6_556 ?
B1 C1 B2 113.45(13) . 6_556 ?
B1 C1 B2 62.23(9) . . ?
B1 C1 B2 113.45(13) 6_556 . ?
B1 C1 B2 62.23(9) 6_556 6_556 ?
B2 C1 B2 113.21(16) 6_556 . ?
C1 C2 B2 61.01(9) . . ?
C1 C2 B2 61.01(9) . 6_556 ?
C1 C2 B3 110.55(13) . 6_556 ?
C1 C2 B3 110.55(13) . . ?
C4 C2 C1 119.2(2) . . ?
C4 C2 B2 117.64(10) . . ?
C4 C2 B2 117.64(10) . 6_556 ?
C4 C2 B3 120.51(16) . . ?
C4 C2 B3 120.51(16) . 6_556 ?
B2 C2 B2 113.22(16) . 6_556 ?
B3 C2 B2 113.77(13) 6_556 . ?
B3 C2 B2 62.09(9) 6_556 6_556 ?
B3 C2 B2 62.09(9) . . ?
B3 C2 B2 113.77(13) . 6_556 ?
B3 C2 B3 62.89(15) 6_556 . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 B1 B1 58.85(6) . 6_556 ?
C1 B1 H1 124.0 . . ?
C1 B1 B2 59.18(9) . . ?
C1 B1 B5 105.53(12) . . ?
C1 B1 B6 105.87(11) . . ?
B1 B1 H1 121.4 6_556 . ?
B1 B1 B2 108.14(8) 6_556 . ?
B1 B1 B6 60.34(6) 6_556 . ?
B2 B1 H1 121.5 . . ?
B2 B1 B6 108.41(11) . . ?
B5 B1 B1 108.39(7) . 6_556 ?
B5 B1 H1 122.1 . . ?
B5 B1 B2 59.77(9) . . ?
B5 B1 B6 60.42(8) . . ?
B6 B1 H1 121.7 . . ?
C1 B2 B1 58.59(10) . . ?
C1 B2 H2 124.1 . . ?
C1 B2 B3 105.32(12) . . ?
C1 B2 B5 105.19(12) . . ?
C2 B2 C1 57.99(11) . . ?
C2 B2 B1 105.20(12) . . ?
C2 B2 H2 124.1 . . ?
C2 B2 B3 58.54(10) . . ?
C2 B2 B5 105.32(12) . . ?
B1 B2 H2 122.2 . . ?
B3 B2 B1 108.07(11) . . ?
B3 B2 H2 122.0 . . ?
B5 B2 B1 59.92(8) . . ?
B5 B2 H2 122.7 . . ?
B5 B2 B3 60.39(9) . . ?
C2 B3 B2 59.37(10) . . ?
C2 B3 B3 58.56(7) . 6_556 ?
C2 B3 H3 124.2 . . ?
C2 B3 B4 105.16(12) . . ?
C2 B3 B5 105.43(12) . . ?
B2 B3 B3 108.03(8) . 6_556 ?
B2 B3 H3 121.4 . . ?
B2 B3 B4 108.13(12) . . ?
B2 B3 B5 59.70(9) . . ?
B3 B3 H3 121.7 6_556 . ?
B4 B3 B3 59.90(7) . 6_556 ?
B4 B3 H3 122.2 . . ?
B4 B3 B5 60.40(9) . . ?
B5 B3 B3 108.12(8) . 6_556 ?
B5 B3 H3 122.1 . . ?
B3 B4 B3 60.21(14) 6_556 . ?
B3 B4 H4 121.6 6_556 . ?
B3 B4 H4 121.6 . . ?
B3 B4 B5 107.92(14) 6_556 . ?
B3 B4 B5 59.85(9) 6_556 6_556 ?
B3 B4 B5 107.92(14) . 6_556 ?
B3 B4 B5 59.85(9) . . ?
B3 B4 B6 108.45(13) . . ?
B3 B4 B6 108.45(13) 6_556 . ?
B5 B4 H4 121.9 6_556 . ?
B5 B4 H4 121.9 . . ?
B5 B4 B5 107.70(15) . 6_556 ?
B6 B4 H4 121.3 . . ?
B6 B4 B5 60.15(8) . . ?
B6 B4 B5 60.15(8) . 6_556 ?
B1 B5 B3 107.99(11) . . ?
B1 B5 B4 107.76(11) . . ?
B1 B5 H5 121.6 . . ?
B1 B5 B6 60.39(9) . . ?
B2 B5 B1 60.31(9) . . ?
B2 B5 B3 59.90(10) . . ?
B2 B5 B4 107.77(12) . . ?
B2 B5 H5 121.4 . . ?
B2 B5 B6 108.82(11) . . ?
B3 B5 B4 59.75(10) . . ?
B3 B5 H5 121.9 . . ?
B3 B5 B6 108.14(11) . . ?
B4 B5 H5 122.1 . . ?
B4 B5 B6 59.85(10) . . ?
B6 B5 H5 121.3 . . ?
B1 B6 B1 59.32(11) 6_556 . ?
B1 B6 B5 106.61(12) . 6_556 ?
B1 B6 B5 59.19(8) . . ?
B1 B6 B5 59.19(8) 6_556 6_556 ?
B1 B6 B5 106.61(12) 6_556 . ?
B4 B6 B1 106.93(12) . . ?
B4 B6 B1 106.93(12) . 6_556 ?
B4 B6 B5 60.00(8) . 6_556 ?
B4 B6 B5 60.00(8) . . ?
B5 B6 B5 107.47(14) . 6_556 ?
B6 B6 B1 122.21(16) 5_576 . ?
B6 B6 B1 122.21(16) 5_576 6_556 ?
B6 B6 B4 122.59(19) 5_576 . ?
B6 B6 B5 122.38(9) 5_576 . ?
B6 B6 B5 122.38(9) 5_576 6_556 ?
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
C1 C2 1.668(3) . ?
C1 C3 1.520(3) . ?
C1 B1 1.710(2) 6_556 ?
C1 B1 1.710(2) . ?
C1 B2 1.721(2) . ?
C1 B2 1.721(2) 6_556 ?
C2 C4 1.531(3) . ?
C2 B2 1.721(2) . ?
C2 B2 1.721(2) 6_556 ?
C2 B3 1.705(2) . ?
C2 B3 1.705(2) 6_556 ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
B1 B1 1.769(3) 6_556 ?
B1 H1 1.1000 . ?
B1 B2 1.773(2) . ?
B1 B5 1.766(2) . ?
B1 B6 1.788(2) . ?
B2 H2 1.1000 . ?
B2 B3 1.767(2) . ?
B2 B5 1.763(2) . ?
B3 B3 1.779(4) 6_556 ?
B3 H3 1.1000 . ?
B3 B4 1.774(3) . ?
B3 B5 1.776(2) . ?
B4 B3 1.774(3) 6_556 ?
B4 H4 1.1000 . ?
B4 B5 1.786(2) 6_556 ?
B4 B5 1.786(2) . ?
B4 B6 1.783(3) . ?
B5 H5 1.1000 . ?
B5 B6 1.7882(19) . ?
B6 B1 1.788(2) 6_556 ?
B6 B5 1.7882(19) 6_556 ?
B6 B6 1.686(4) 5_576 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 B2 B1 -36.23(11) . . . . ?
C1 C2 B2 B3 -138.39(14) . . . . ?
C1 C2 B2 B5 -98.58(13) . . . . ?
C1 C2 B3 B2 38.34(10) . . . . ?
C1 C2 B3 B3 -103.25(10) . . . 6_556 ?
C1 C2 B3 B4 -64.04(13) . . . . ?
C1 C2 B3 B5 -1.17(14) . . . . ?
C1 B1 B2 C2 35.96(11) . . . . ?
C1 B1 B2 B3 97.26(13) . . . . ?
C1 B1 B2 B5 135.12(12) . . . . ?
C1 B1 B5 B2 -38.97(10) . . . . ?
C1 B1 B5 B3 -1.35(14) . . . . ?
C1 B1 B5 B4 61.76(14) . . . . ?
C1 B1 B5 B6 99.71(11) . . . . ?
C1 B1 B6 B1 38.67(12) . . . 6_556 ?
C1 B1 B6 B4 -61.32(12) . . . . ?
C1 B1 B6 B5 1.65(15) . . . 6_556 ?
C1 B1 B6 B5 -99.13(12) . . . . ?
C1 B1 B6 B6 149.69(12) . . . 5_576 ?
C1 B2 B3 C2 -35.72(12) . . . . ?
C1 B2 B3 B3 -1.84(12) . . . 6_556 ?
C1 B2 B3 B4 61.51(15) . . . . ?
C1 B2 B3 B5 99.03(12) . . . . ?
C1 B2 B5 B1 38.61(11) . . . . ?
C1 B2 B5 B3 -99.24(13) . . . . ?
C1 B2 B5 B4 -62.10(15) . . . . ?
C1 B2 B5 B6 1.28(15) . . . . ?
C2 C1 B1 B1 103.05(10) . . . 6_556 ?
C2 C1 B1 B2 -38.61(10) . . . . ?
C2 C1 B1 B5 0.65(13) . . . . ?
C2 C1 B1 B6 63.67(12) . . . . ?
C2 C1 B2 B1 138.06(13) . . . . ?
C2 C1 B2 B3 35.96(12) . . . . ?
C2 C1 B2 B5 98.81(13) . . . . ?
C2 B2 B3 B3 33.88(8) . . . 6_556 ?
C2 B2 B3 B4 97.24(13) . . . . ?
C2 B2 B3 B5 134.75(12) . . . . ?
C2 B2 B5 B1 98.94(13) . . . . ?
C2 B2 B5 B3 -38.91(11) . . . . ?
C2 B2 B5 B4 -1.77(15) . . . . ?
C2 B2 B5 B6 61.61(14) . . . . ?
C2 B3 B4 B3 -38.57(14) . . . 6_556 ?
C2 B3 B4 B5 -1.08(16) . . . 6_556 ?
C2 B3 B4 B5 99.39(13) . . . . ?
C2 B3 B4 B6 62.58(13) . . . . ?
C2 B3 B5 B1 1.54(15) . . . . ?
C2 B3 B5 B2 39.34(10) . . . . ?
C2 B3 B5 B4 -98.93(13) . . . . ?
C2 B3 B5 B6 -62.33(14) . . . . ?
C3 C1 C2 C4 0.0 . . . . ?
C3 C1 C2 B2 -107.34(8) . . . . ?
C3 C1 C2 B2 107.34(8) . . . 6_556 ?
C3 C1 C2 B3 146.14(9) . . . 6_556 ?
C3 C1 C2 B3 -146.14(9) . . . . ?
C3 C1 B1 B1 -111.01(15) . . . 6_556 ?
C3 C1 B1 B2 107.34(14) . . . . ?
C3 C1 B1 B5 146.60(14) . . . . ?
C3 C1 B1 B6 -150.38(13) . . . . ?
C3 C1 B2 C2 109.9(2) . . . . ?
C3 C1 B2 B1 -112.0(2) . . . . ?
C3 C1 B2 B3 145.89(18) . . . . ?
C3 C1 B2 B5 -151.26(18) . . . . ?
C4 C2 B2 C1 -109.8(2) . . . . ?
C4 C2 B2 B1 -146.05(17) . . . . ?
C4 C2 B2 B3 111.8(2) . . . . ?
C4 C2 B2 B5 151.59(18) . . . . ?
C4 C2 B3 B2 -107.29(14) . . . . ?
C4 C2 B3 B3 111.12(16) . . . 6_556 ?
C4 C2 B3 B4 150.33(13) . . . . ?
C4 C2 B3 B5 -146.80(14) . . . . ?
B1 C1 C2 C4 -146.48(8) 6_556 . . . ?
B1 C1 C2 C4 146.48(8) . . . . ?
B1 C1 C2 B2 39.14(10) . . . . ?
B1 C1 C2 B2 106.18(12) 6_556 . . . ?
B1 C1 C2 B2 -106.18(12) . . . 6_556 ?
B1 C1 C2 B2 -39.14(10) 6_556 . . 6_556 ?
B1 C1 C2 B3 0.34(13) . . . . ?
B1 C1 C2 B3 -67.37(10) . . . 6_556 ?
B1 C1 C2 B3 -0.34(13) 6_556 . . 6_556 ?
B1 C1 C2 B3 67.38(10) 6_556 . . . ?
B1 C1 B1 B2 -141.65(10) 6_556 . . . ?
B1 C1 B1 B5 -102.40(9) 6_556 . . . ?
B1 C1 B1 B6 -39.38(12) 6_556 . . . ?
B1 C1 B2 C2 -138.06(13) . . . . ?
B1 C1 B2 C2 -101.28(14) 6_556 . . . ?
B1 C1 B2 B1 36.78(11) 6_556 . . . ?
B1 C1 B2 B3 -65.32(16) 6_556 . . . ?
B1 C1 B2 B3 -102.10(11) . . . . ?
B1 C1 B2 B5 -2.47(17) 6_556 . . . ?
B1 C1 B2 B5 -39.25(11) . . . . ?
B1 B1 B2 C1 -33.97(8) 6_556 . . . ?
B1 B1 B2 C2 1.99(11) 6_556 . . . ?
B1 B1 B2 B3 63.29(11) 6_556 . . . ?
B1 B1 B2 B5 101.15(8) 6_556 . . . ?
B1 B1 B5 B2 -100.72(8) 6_556 . . . ?
B1 B1 B5 B3 -63.10(10) 6_556 . . . ?
B1 B1 B5 B4 0.02(12) 6_556 . . . ?
B1 B1 B5 B6 37.97(7) 6_556 . . . ?
B1 B1 B6 B4 -99.98(8) 6_556 . . . ?
B1 B1 B6 B5 -137.80(9) 6_556 . . . ?
B1 B1 B6 B5 -37.02(7) 6_556 . . 6_556 ?
B1 B1 B6 B6 111.02(15) 6_556 . . 5_576 ?
B1 B2 B3 C2 -97.10(13) . . . . ?
B1 B2 B3 B3 -63.22(10) . . . 6_556 ?
B1 B2 B3 B4 0.14(15) . . . . ?
B1 B2 B3 B5 37.65(11) . . . . ?
B1 B2 B5 B3 -137.85(13) . . . . ?
B1 B2 B5 B4 -100.72(12) . . . . ?
B1 B2 B5 B6 -37.33(11) . . . . ?
B1 B5 B6 B1 -37.08(10) . . . 6_556 ?
B1 B5 B6 B4 -137.37(13) . . . . ?
B1 B5 B6 B5 -99.27(13) . . . 6_556 ?
B1 B5 B6 B6 110.9(2) . . . 5_576 ?
B2 C1 C2 C4 -107.34(8) 6_556 . . . ?
B2 C1 C2 C4 107.34(8) . . . . ?
B2 C1 C2 B2 -145.32(15) . . . 6_556 ?
B2 C1 C2 B2 145.32(15) 6_556 . . . ?
B2 C1 C2 B3 106.52(13) 6_556 . . . ?
B2 C1 C2 B3 -106.52(13) . . . 6_556 ?
B2 C1 C2 B3 38.81(11) 6_556 . . 6_556 ?
B2 C1 C2 B3 -38.80(11) . . . . ?
B2 C1 B1 B1 141.65(10) . . . 6_556 ?
B2 C1 B1 B1 36.76(9) 6_556 . . 6_556 ?
B2 C1 B1 B2 -104.90(17) 6_556 . . . ?
B2 C1 B1 B5 39.26(10) . . . . ?
B2 C1 B1 B5 -65.64(15) 6_556 . . . ?
B2 C1 B1 B6 102.27(11) . . . . ?
B2 C1 B1 B6 -2.62(17) 6_556 . . . ?
B2 C1 B2 C2 -32.78(14) 6_556 . . . ?
B2 C1 B2 B1 105.28(15) 6_556 . . . ?
B2 C1 B2 B3 3.2(2) 6_556 . . . ?
B2 C1 B2 B5 66.03(18) 6_556 . . . ?
B2 C2 B2 C1 32.78(14) 6_556 . . . ?
B2 C2 B2 B1 -3.45(19) 6_556 . . . ?
B2 C2 B2 B3 -105.61(15) 6_556 . . . ?
B2 C2 B2 B5 -65.80(17) 6_556 . . . ?
B2 C2 B3 B2 104.72(17) 6_556 . . . ?
B2 C2 B3 B3 -36.86(8) 6_556 . . 6_556 ?
B2 C2 B3 B3 -141.59(10) . . . 6_556 ?
B2 C2 B3 B4 2.35(18) 6_556 . . . ?
B2 C2 B3 B4 -102.37(12) . . . . ?
B2 C2 B3 B5 -39.50(11) . . . . ?
B2 C2 B3 B5 65.22(16) 6_556 . . . ?
B2 B1 B5 B3 37.62(11) . . . . ?
B2 B1 B5 B4 100.74(13) . . . . ?
B2 B1 B5 B6 138.68(11) . . . . ?
B2 B1 B6 B1 100.84(10) . . . 6_556 ?
B2 B1 B6 B4 0.86(12) . . . . ?
B2 B1 B6 B5 63.82(13) . . . 6_556 ?
B2 B1 B6 B5 -36.95(10) . . . . ?
B2 B1 B6 B6 -148.14(13) . . . 5_576 ?
B2 B3 B4 B3 -100.75(11) . . . 6_556 ?
B2 B3 B4 B5 37.20(11) . . . . ?
B2 B3 B4 B5 -63.27(15) . . . 6_556 ?
B2 B3 B4 B6 0.40(14) . . . . ?
B2 B3 B5 B1 -37.80(11) . . . . ?
B2 B3 B5 B4 -138.28(13) . . . . ?
B2 B3 B5 B6 -101.68(12) . . . . ?
B2 B5 B6 B1 37.30(10) . . . . ?
B2 B5 B6 B1 0.22(15) . . . 6_556 ?
B2 B5 B6 B4 -100.08(13) . . . . ?
B2 B5 B6 B5 -61.98(16) . . . 6_556 ?
B2 B5 B6 B6 148.19(19) . . . 5_576 ?
B3 C2 B2 C1 138.39(14) . . . . ?
B3 C2 B2 C1 101.21(15) 6_556 . . . ?
B3 C2 B2 B1 102.16(12) . . . . ?
B3 C2 B2 B1 64.98(16) 6_556 . . . ?
B3 C2 B2 B3 -37.18(13) 6_556 . . . ?
B3 C2 B2 B5 39.81(11) . . . . ?
B3 C2 B2 B5 2.63(17) 6_556 . . . ?
B3 C2 B3 B2 141.59(10) 6_556 . . . ?
B3 C2 B3 B4 39.21(14) 6_556 . . . ?
B3 C2 B3 B5 102.08(11) 6_556 . . . ?
B3 B2 B5 B1 137.85(13) . . . . ?
B3 B2 B5 B4 37.14(12) . . . . ?
B3 B2 B5 B6 100.52(13) . . . . ?
B3 B3 B4 B5 37.49(7) 6_556 . . 6_556 ?
B3 B3 B4 B5 137.96(9) 6_556 . . . ?
B3 B3 B4 B6 101.15(9) 6_556 . . . ?
B3 B3 B5 B1 62.92(10) 6_556 . . . ?
B3 B3 B5 B2 100.72(8) 6_556 . . . ?
B3 B3 B5 B4 -37.56(8) 6_556 . . . ?
B3 B3 B5 B6 -0.96(11) 6_556 . . . ?
B3 B4 B5 B1 -63.23(15) 6_556 . . . ?
B3 B4 B5 B1 -100.88(12) . . . . ?
B3 B4 B5 B2 0.44(16) 6_556 . . . ?
B3 B4 B5 B2 -37.20(11) . . . . ?
B3 B4 B5 B3 37.65(11) 6_556 . . . ?
B3 B4 B5 B6 -101.42(13) 6_556 . . . ?
B3 B4 B5 B6 -139.06(12) . . . . ?
B3 B4 B6 B1 -0.77(12) . . . . ?
B3 B4 B6 B1 0.77(12) 6_556 . . 6_556 ?
B3 B4 B6 B1 -63.07(10) . . . 6_556 ?
B3 B4 B6 B1 63.07(10) 6_556 . . . ?
B3 B4 B6 B5 -100.52(13) . . . 6_556 ?
B3 B4 B6 B5 36.67(9) . . . . ?
B3 B4 B6 B5 -36.68(9) 6_556 . . 6_556 ?
B3 B4 B6 B5 100.51(13) 6_556 . . . ?
B3 B4 B6 B6 -148.08(8) 6_556 . . 5_576 ?
B3 B4 B6 B6 148.08(8) . . . 5_576 ?
B3 B5 B6 B1 100.82(12) . . . . ?
B3 B5 B6 B1 63.74(14) . . . 6_556 ?
B3 B5 B6 B4 -36.55(12) . . . . ?
B3 B5 B6 B5 1.54(17) . . . 6_556 ?
B3 B5 B6 B6 -148.28(19) . . . 5_576 ?
B4 B3 B5 B1 100.48(12) . . . . ?
B4 B3 B5 B2 138.28(13) . . . . ?
B4 B3 B5 B6 36.60(11) . . . . ?
B4 B5 B6 B1 100.30(12) . . . 6_556 ?
B4 B5 B6 B1 137.37(12) . . . . ?
B4 B5 B6 B5 38.10(13) . . . 6_556 ?
B4 B5 B6 B6 -111.7(2) . . . 5_576 ?
B5 B1 B2 C1 -135.12(12) . . . . ?
B5 B1 B2 C2 -99.15(13) . . . . ?
B5 B1 B2 B3 -37.86(11) . . . . ?
B5 B1 B6 B1 137.80(9) . . . 6_556 ?
B5 B1 B6 B4 37.81(9) . . . . ?
B5 B1 B6 B5 100.78(15) . . . 6_556 ?
B5 B1 B6 B6 -111.18(13) . . . 5_576 ?
B5 B2 B3 C2 -134.75(12) . . . . ?
B5 B2 B3 B3 -100.87(7) . . . 6_556 ?
B5 B2 B3 B4 -37.51(10) . . . . ?
B5 B3 B4 B3 -137.96(9) . . . 6_556 ?
B5 B3 B4 B5 -100.47(15) . . . 6_556 ?
B5 B3 B4 B6 -36.80(9) . . . . ?
B5 B4 B5 B1 -0.03(19) 6_556 . . . ?
B5 B4 B5 B2 63.64(17) 6_556 . . . ?
B5 B4 B5 B3 100.84(15) 6_556 . . . ?
B5 B4 B5 B6 -38.22(13) 6_556 . . . ?
B5 B4 B6 B1 99.74(11) 6_556 . . . ?
B5 B4 B6 B1 -37.45(9) . . . . ?
B5 B4 B6 B1 -99.74(11) . . . 6_556 ?
B5 B4 B6 B1 37.45(9) 6_556 . . 6_556 ?
B5 B4 B6 B5 -137.19(15) . . . 6_556 ?
B5 B4 B6 B5 137.19(15) 6_556 . . . ?
B5 B4 B6 B6 111.41(8) . . . 5_576 ?
B5 B4 B6 B6 -111.40(8) 6_556 . . 5_576 ?
B6 B1 B2 C1 -97.88(11) . . . . ?
B6 B1 B2 C2 -61.92(13) . . . . ?
B6 B1 B2 B3 -0.62(14) . . . . ?
B6 B1 B2 B5 37.24(9) . . . . ?
B6 B1 B5 B2 -138.68(11) . . . . ?
B6 B1 B5 B3 -101.06(12) . . . . ?
B6 B1 B5 B4 -37.94(11) . . . . ?
B6 B4 B5 B1 38.19(11) . . . . ?
B6 B4 B5 B2 101.86(12) . . . . ?
B6 B4 B5 B3 139.06(12) . . . . ?
