#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:14:32 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/14/7041425.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_7041425
loop_
_publ_author_name
'Ferrer-Ugalde, A'
'Cabrera-González, J'
'Juárez-Pérez, E J'
'Teixidor, F.'
'Pérez-Inestrosa, E'
'Montenegro, J. M.'
'Sillanpää, R'
'Haukka, M.'
'Núñez, R'
_publ_section_title
;
 Carborane-stilbene dyads: the influence of substituents and cluster
 isomers on photoluminescence properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2091
_journal_page_last               2104
_journal_paper_doi               10.1039/c6dt04003a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C22 H40 B20'
_chemical_formula_sum            'C22 H40 B20'
_chemical_formula_weight         520.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-03 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.436(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0182(2)
_cell_length_b                   12.79780(10)
_cell_length_c                   10.95890(10)
_cell_measurement_reflns_used    23051
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.6380
_cell_measurement_theta_min      3.9540
_cell_volume                     1546.50(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38438
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.892
_diffrn_reflns_theta_min         4.009
_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0430
_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)+(0.0705P)²+0.4301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3075
_reflns_number_total             3255
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04003a2.cif
_cod_data_source_block           jc14
_cod_depositor_comments
'Adding full bibliography for 7041421--7041427.cif.'
_cod_database_code               7041425
_shelx_shelxl_version_number     2014/7
_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   0.926
_shelx_estimated_absorpt_t_max   0.951
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.31622(9) 0.53596(8) 0.23832(10) 0.0228(2) Uani 1 1 d . .
C7 C 0.28108(10) 0.43984(8) 0.01100(11) 0.0272(2) Uani 1 1 d . .
C13 C 0.33816(10) 0.63886(9) 0.31746(10) 0.0271(2) Uani 1 1 d . .
H13A H 0.3327 0.6248 0.4038 0.033 Uiso 1 1 calc R U
H13B H 0.4216 0.6633 0.3364 0.033 Uiso 1 1 calc R U
C14 C 0.25022(9) 0.72507(8) 0.24723(10) 0.0246(2) Uani 1 1 d . .
C15 C 0.13998(10) 0.73527(9) 0.25993(11) 0.0285(2) Uani 1 1 d . .
H15 H 0.1215 0.6899 0.3179 0.034 Uiso 1 1 calc R U
C16 C 0.05707(10) 0.81084(9) 0.18898(12) 0.0290(3) Uani 1 1 d . .
H16 H -0.0184 0.8155 0.1976 0.035 Uiso 1 1 calc R U
C17 C 0.08202(9) 0.88028(8) 0.10511(10) 0.0246(2) Uani 1 1 d . .
C18 C 0.19420(9) 0.87141(8) 0.09485(10) 0.0252(2) Uani 1 1 d . .
H18 H 0.2142 0.9186 0.0398 0.030 Uiso 1 1 calc R U
C19 C 0.27603(9) 0.79470(8) 0.16409(11) 0.0253(2) Uani 1 1 d . .
H19 H 0.3511 0.7893 0.1549 0.030 Uiso 1 1 calc R U
C20 C -0.00832(10) 0.95982(8) 0.03357(11) 0.0275(2) Uani 1 1 d . .
H21 H -0.0863 0.9531 0.0356 0.033 Uiso 1 1 calc R U
C21 C 0.26468(13) 0.45114(10) -0.13338(12) 0.0389(3) Uani 1 1 d . .
H21A H 0.3158 0.3999 -0.1532 0.058 Uiso 1 1 calc R U
H21B H 0.2882 0.5218 -0.1482 0.058 Uiso 1 1 calc R U
H21C H 0.1795 0.4390 -0.1918 0.058 Uiso 1 1 calc R U
B2 B 0.21809(11) 0.53294(9) 0.07447(12) 0.0252(3) Uani 1 1 d . .
H2 H 0.1648 0.6014 0.0171 0.030 Uiso 1 1 calc R U
B3 B 0.37744(11) 0.52404(9) 0.12333(12) 0.0252(3) Uani 1 1 d . .
H3 H 0.4295 0.5872 0.0984 0.030 Uiso 1 1 calc R U
B4 B 0.43962(11) 0.45496(10) 0.27480(12) 0.0264(3) Uani 1 1 d . .
H4 H 0.5325 0.4723 0.3513 0.032 Uiso 1 1 calc R U
B5 B 0.31826(11) 0.42082(10) 0.32016(13) 0.0276(3) Uani 1 1 d . .
H5 H 0.3313 0.4157 0.4270 0.033 Uiso 1 1 calc R U
B6 B 0.18169(11) 0.46988(10) 0.19713(13) 0.0271(3) Uani 1 1 d . .
H6 H 0.1051 0.4971 0.2228 0.033 Uiso 1 1 calc R U
B8 B 0.41606(11) 0.39101(10) 0.12347(13) 0.0273(3) Uani 1 1 d . .
H8 H 0.4931 0.3651 0.0976 0.033 Uiso 1 1 calc R U
B9 B 0.37934(11) 0.32600(10) 0.24593(13) 0.0278(3) Uani 1 1 d . .
H9 H 0.4324 0.2571 0.3026 0.033 Uiso 1 1 calc R U
B10 B 0.21948(11) 0.33531(10) 0.19751(14) 0.0297(3) Uani 1 1 d . .
H10 H 0.1670 0.2724 0.2223 0.036 Uiso 1 1 calc R U
B11 B 0.15789(11) 0.40564(10) 0.04577(13) 0.0297(3) Uani 1 1 d . .
H11 H 0.0649 0.3893 -0.0311 0.036 Uiso 1 1 calc R U
B12 B 0.27993(11) 0.31747(10) 0.07538(13) 0.0284(3) Uani 1 1 d . .
H12 H 0.2671 0.2431 0.0175 0.034 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 0.0181 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
C13 C1 B3 117.80(9) .
C13 C1 B2 120.13(8) .
B3 C1 B2 62.70(7) .
C13 C1 B6 120.07(8) .
B3 C1 B6 113.61(8) .
B2 C1 B6 61.95(7) .
C13 C1 B5 118.35(8) .
B3 C1 B5 112.89(8) .
B2 C1 B5 112.86(8) .
B6 C1 B5 62.11(7) .
C13 C1 B4 116.44(8) .
B3 C1 B4 62.04(7) .
B2 C1 B4 113.60(8) .
B6 C1 B4 113.48(8) .
B5 C1 B4 62.01(7) .
C21 C7 B3 117.55(10) .
C21 C7 B2 117.64(9) .
B3 C7 B2 62.96(7) .
C21 C7 B8 118.39(10) .
B3 C7 B8 62.19(7) .
B2 C7 B8 114.09(8) .
C21 C7 B12 119.62(9) .
B3 C7 B12 113.25(8) .
B2 C7 B12 113.10(9) .
B8 C7 B12 62.22(7) .
C21 C7 B11 119.09(10) .
B3 C7 B11 113.48(8) .
B2 C7 B11 61.77(7) .
B8 C7 B11 113.43(8) .
B12 C7 B11 62.02(7) .
C14 C13 C1 114.16(8) .
C14 C13 H13A 108.7 .
C1 C13 H13A 108.7 .
C14 C13 H13B 108.7 .
C1 C13 H13B 108.7 .
H13A C13 H13B 107.6 .
C15 C14 C19 118.24(10) .
C15 C14 C13 121.23(10) .
C19 C14 C13 120.49(9) .
C16 C15 C14 120.69(10) .
C16 C15 H15 119.7 .
C14 C15 H15 119.7 .
C15 C16 C17 121.33(10) .
C15 C16 H16 119.3 .
C17 C16 H16 119.3 .
C16 C17 C18 117.86(10) .
C16 C17 C20 119.14(9) .
C18 C17 C20 122.99(10) .
C19 C18 C17 120.69(10) .
C19 C18 H18 119.7 .
C17 C18 H18 119.7 .
C18 C19 C14 121.16(10) .
C18 C19 H19 119.4 .
C14 C19 H19 119.4 .
C20 C20 C17 126.30(13) 3_575
C20 C20 H21 116.8 3_575
C17 C20 H21 116.8 .
C7 C21 H21A 109.5 .
C7 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C7 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C7 B2 C1 102.22(8) .
C7 B2 B11 59.78(7) .
C1 B2 B11 105.73(8) .
C7 B2 B6 106.05(8) .
C1 B2 B6 59.19(7) .
B11 B2 B6 60.27(7) .
C7 B2 B3 58.43(7) .
C1 B2 B3 58.31(6) .
B11 B2 B3 108.18(8) .
B6 B2 B3 107.78(8) .
C7 B2 H2 124.5 .
C1 B2 H2 124.9 .
B11 B2 H2 121.4 .
B6 B2 H2 121.7 .
B3 B2 H2 121.8 .
C7 B3 C1 102.88(8) .
C7 B3 B4 106.01(8) .
C1 B3 B4 59.57(6) .
C7 B3 B8 59.45(7) .
C1 B3 B8 106.10(8) .
B4 B3 B8 60.17(7) .
C7 B3 B2 58.62(7) .
C1 B3 B2 58.99(6) .
B4 B3 B2 108.57(8) .
B8 B3 B2 108.30(8) .
C7 B3 H3 124.6 .
C1 B3 H3 124.3 .
B4 B3 H3 121.5 .
B8 B3 H3 121.6 .
B2 B3 H3 121.3 .
C1 B4 B3 58.40(6) .
C1 B4 B8 105.02(8) .
B3 B4 B8 59.95(7) .
C1 B4 B5 58.97(6) .
B3 B4 B5 107.44(8) .
B8 B4 B5 107.84(9) .
C1 B4 B9 105.37(8) .
B3 B4 B9 107.91(9) .
B8 B4 B9 60.13(7) .
B5 B4 B9 59.94(7) .
C1 B4 H4 124.4 .
B3 B4 H4 121.9 .
B8 B4 H4 122.3 .
B5 B4 H4 121.7 .
B9 B4 H4 122.1 .
C1 B5 B4 59.02(6) .
C1 B5 B10 105.49(8) .
B4 B5 B10 108.48(9) .
C1 B5 B6 58.89(6) .
B4 B5 B6 108.39(8) .
B10 B5 B6 60.27(7) .
C1 B5 B9 105.64(8) .
B4 B5 B9 60.22(7) .
B10 B5 B9 60.31(7) .
B6 B5 B9 108.67(9) .
C1 B5 H5 124.2 .
B4 B5 H5 121.3 .
B10 B5 H5 122.0 .
B6 B5 H5 121.2 .
B9 B5 H5 121.9 .
C1 B6 B2 58.86(6) .
C1 B6 B11 105.03(8) .
B2 B6 B11 59.69(7) .
C1 B6 B5 59.00(6) .
B2 B6 B5 107.81(8) .
B11 B6 B5 107.68(8) .
C1 B6 B10 105.24(8) .
B2 B6 B10 107.68(9) .
B11 B6 B10 59.93(7) .
B5 B6 B10 59.85(7) .
C1 B6 H6 124.2 .
B2 B6 H6 121.7 .
B11 B6 H6 122.5 .
B5 B6 H6 121.6 .
B10 B6 H6 122.4 .
C7 B8 B3 58.36(7) .
C7 B8 B4 104.94(8) .
B3 B8 B4 59.88(7) .
C7 B8 B12 58.95(7) .
B3 B8 B12 107.46(8) .
B4 B8 B12 107.97(8) .
C7 B8 B9 105.36(8) .
B3 B8 B9 107.94(8) .
B4 B8 B9 60.24(7) .
B12 B8 B9 59.99(7) .
C7 B8 H8 124.4 .
B3 B8 H8 121.9 .
B4 B8 H8 122.3 .
B12 B8 H8 121.6 .
B9 B8 H8 122.0 .
B5 B9 B12 107.25(8) .
B5 B9 B8 107.36(8) .
B12 B9 B8 59.97(7) .
B5 B9 B4 59.84(7) .
B12 B9 B4 107.45(8) .
B8 B9 B4 59.62(7) .
B5 B9 B10 59.81(7) .
B12 B9 B10 59.77(7) .
B8 B9 B10 107.81(8) .
B4 B9 B10 107.78(8) .
B5 B9 H9 122.2 .
B12 B9 H9 122.1 .
B8 B9 H9 122.0 .
B4 B9 H9 122.0 .
B10 B9 H9 121.8 .
B11 B10 B5 107.55(9) .
B11 B10 B12 60.07(7) .
B5 B10 B12 107.45(9) .
B11 B10 B6 59.73(7) .
B5 B10 B6 59.88(7) .
B12 B10 B6 107.66(9) .
B11 B10 B9 108.16(9) .
B5 B10 B9 59.87(7) .
B12 B10 B9 59.96(7) .
B6 B10 B9 108.01(9) .
B11 B10 H10 121.8 .
B5 B10 H10 122.1 .
B12 B10 H10 121.9 .
B6 B10 H10 121.9 .
B9 B10 H10 121.6 .
C7 B11 B2 58.45(7) .
C7 B11 B6 104.85(8) .
B2 B11 B6 60.04(7) .
C7 B11 B10 105.13(8) .
B2 B11 B10 108.29(9) .
B6 B11 B10 60.35(7) .
C7 B11 B12 58.84(7) .
B2 B11 B12 107.75(9) .
B6 B11 B12 108.07(9) .
B10 B11 B12 59.97(7) .
C7 B11 H11 124.7 .
B2 B11 H11 121.6 .
B6 B11 H11 122.2 .
B10 B11 H11 122.0 .
B12 B11 H11 121.6 .
C7 B12 B10 105.36(8) .
C7 B12 B11 59.14(7) .
B10 B12 B11 59.96(7) .
C7 B12 B8 58.83(7) .
B10 B12 B8 108.26(9) .
B11 B12 B8 108.30(9) .
C7 B12 B9 105.30(9) .
B10 B12 B9 60.27(7) .
B11 B12 B9 108.32(9) .
B8 B12 B9 60.04(7) .
C7 B12 H12 124.3 .
B10 B12 H12 122.1 .
B11 B12 H12 121.3 .
B8 B12 H12 121.4 .
B9 B12 H12 122.1 .
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 C13 1.5407(14) . yes
C1 B3 1.7001(15) . yes
C1 B2 1.7123(15) . yes
C1 B6 1.7183(15) . yes
C1 B5 1.7201(15) . yes
C1 B4 1.7211(15) . yes
C7 C21 1.5216(15) . yes
C7 B3 1.6982(16) . yes
C7 B2 1.7016(16) . yes
C7 B8 1.7178(16) . yes
C7 B12 1.7200(16) . yes
C7 B11 1.7255(17) . yes
C13 C14 1.5099(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.3922(15) . ?
C14 C19 1.3947(15) . ?
C15 C16 1.3845(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.3942(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.4013(14) . ?
C17 C20 1.4672(15) . ?
C18 C19 1.3832(15) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C20 1.325(2) 3_575 ?
C20 H21 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B2 B11 1.7593(17) . ?
B2 B6 1.7655(17) . ?
B2 B3 1.7753(17) . ?
B2 H2 1.1200 . ?
B3 B4 1.7631(17) . ?
B3 B8 1.7644(17) . ?
B3 H3 1.1200 . ?
B4 B8 1.7683(18) . ?
B4 B5 1.7725(17) . ?
B4 B9 1.7794(18) . ?
B4 H4 1.1200 . ?
B5 B10 1.7732(19) . ?
B5 B6 1.7737(17) . ?
B5 B9 1.7743(17) . ?
B5 H5 1.1200 . ?
B6 B11 1.7696(18) . ?
B6 B10 1.7806(17) . ?
B6 H6 1.1200 . ?
B8 B12 1.7761(18) . ?
B8 B9 1.7775(17) . ?
B8 H8 1.1200 . ?
B9 B12 1.7766(18) . ?
B9 B10 1.7821(17) . ?
B9 H9 1.1200 . ?
B10 B11 1.7732(18) . ?
B10 B12 1.7733(18) . ?
B10 H10 1.1200 . ?
B11 B12 1.7751(17) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
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
B3 C1 C13 C14 84.20(11) .
B2 C1 C13 C14 11.27(14) .
B6 C1 C13 C14 -61.73(12) .
B5 C1 C13 C14 -134.16(9) .
B4 C1 C13 C14 154.94(9) .
C1 C13 C14 C15 87.61(12) .
C1 C13 C14 C19 -90.24(12) .
C19 C14 C15 C16 1.69(16) .
C13 C14 C15 C16 -176.21(10) .
C14 C15 C16 C17 -1.36(17) .
C15 C16 C17 C18 -0.11(16) .
C15 C16 C17 C20 -179.18(10) .
C16 C17 C18 C19 1.22(15) .
C20 C17 C18 C19 -179.76(10) .
C17 C18 C19 C14 -0.87(16) .
C15 C14 C19 C18 -0.59(16) .
C13 C14 C19 C18 177.33(9) .
C16 C17 C20 C20 169.44(14) 3_575
C18 C17 C20 C20 -9.6(2) 3_575
C21 C7 B2 C1 -148.78(10) .
B3 C7 B2 C1 -40.19(7) .
B8 C7 B2 C1 -3.50(11) .
B12 C7 B2 C1 65.13(10) .
B11 C7 B2 C1 101.24(9) .
C21 C7 B2 B11 109.98(11) .
B3 C7 B2 B11 -141.43(9) .
B8 C7 B2 B11 -104.74(10) .
B12 C7 B2 B11 -36.11(9) .
C21 C7 B2 B6 150.10(10) .
B3 C7 B2 B6 -101.31(9) .
B8 C7 B2 B6 -64.62(11) .
B12 C7 B2 B6 4.01(12) .
B11 C7 B2 B6 40.12(8) .
C21 C7 B2 B3 -108.59(11) .
B8 C7 B2 B3 36.69(8) .
B12 C7 B2 B3 105.32(10) .
B11 C7 B2 B3 141.43(9) .
C13 C1 B2 C7 148.14(9) .
B3 C1 B2 C7 40.25(8) .
B6 C1 B2 C7 -101.55(9) .
B5 C1 B2 C7 -64.67(10) .
B4 C1 B2 C7 3.51(11) .
C13 C1 B2 B11 -150.15(9) .
B3 C1 B2 B11 101.95(9) .
B6 C1 B2 B11 -39.84(8) .
B5 C1 B2 B11 -2.96(11) .
B4 C1 B2 B11 65.22(11) .
C13 C1 B2 B6 -110.31(10) .
B3 C1 B2 B6 141.79(8) .
B5 C1 B2 B6 36.88(8) .
B4 C1 B2 B6 105.06(9) .
C13 C1 B2 B3 107.89(10) .
B6 C1 B2 B3 -141.79(8) .
B5 C1 B2 B3 -104.92(9) .
B4 C1 B2 B3 -36.73(8) .
C21 C7 B3 C1 149.40(10) .
B2 C7 B3 C1 40.66(7) .
B8 C7 B3 C1 -101.26(8) .
B12 C7 B3 C1 -64.41(10) .
B11 C7 B3 C1 3.87(11) .
C21 C7 B3 B4 -148.96(10) .
B2 C7 B3 B4 102.31(9) .
B8 C7 B3 B4 -39.62(8) .
B12 C7 B3 B4 -2.77(11) .
B11 C7 B3 B4 65.51(10) .
C21 C7 B3 B8 -109.34(11) .
B2 C7 B3 B8 141.93(8) .
B12 C7 B3 B8 36.85(8) .
B11 C7 B3 B8 105.13(9) .
C21 C7 B3 B2 108.73(11) .
B8 C7 B3 B2 -141.93(8) .
B12 C7 B3 B2 -105.07(9) .
B11 C7 B3 B2 -36.79(8) .
C13 C1 B3 C7 -151.96(8) .
B2 C1 B3 C7 -40.47(7) .
B6 C1 B3 C7 -3.91(10) .
B5 C1 B3 C7 64.40(10) .
B4 C1 B3 C7 101.18(9) .
C13 C1 B3 B4 106.86(10) .
B2 C1 B3 B4 -141.65(8) .
B6 C1 B3 B4 -105.09(9) .
B5 C1 B3 B4 -36.78(8) .
C13 C1 B3 B8 146.51(9) .
B2 C1 B3 B8 -102.00(9) .
B6 C1 B3 B8 -65.44(10) .
B5 C1 B3 B8 2.87(11) .
B4 C1 B3 B8 39.65(8) .
C13 C1 B3 B2 -111.49(9) .
B6 C1 B3 B2 36.56(8) .
B5 C1 B3 B2 104.87(9) .
B4 C1 B3 B2 141.65(8) .
C1 B2 B3 C7 132.17(8) .
B11 B2 B3 C7 34.55(8) .
B6 B2 B3 C7 98.26(9) .
C7 B2 B3 C1 -132.17(8) .
B11 B2 B3 C1 -97.62(9) .
B6 B2 B3 C1 -33.91(8) .
C7 B2 B3 B4 -97.81(9) .
C1 B2 B3 B4 34.36(8) .
B11 B2 B3 B4 -63.26(11) .
B6 B2 B3 B4 0.46(11) .
C7 B2 B3 B8 -34.01(8) .
C1 B2 B3 B8 98.16(9) .
B11 B2 B3 B8 0.54(11) .
B6 B2 B3 B8 64.25(10) .
C13 C1 B4 B3 -109.01(10) .
B2 C1 B4 B3 36.99(8) .
B6 C1 B4 B3 105.29(9) .
B5 C1 B4 B3 141.34(9) .
C13 C1 B4 B8 -148.30(9) .
B3 C1 B4 B8 -39.30(8) .
B2 C1 B4 B8 -2.30(11) .
B6 C1 B4 B8 65.99(10) .
B5 C1 B4 B8 102.04(9) .
C13 C1 B4 B5 109.65(10) .
B3 C1 B4 B5 -141.34(9) .
B2 C1 B4 B5 -104.35(9) .
B6 C1 B4 B5 -36.05(9) .
C13 C1 B4 B9 149.14(9) .
B3 C1 B4 B9 -101.85(9) .
B2 C1 B4 B9 -64.86(10) .
B6 C1 B4 B9 3.44(11) .
B5 C1 B4 B9 39.49(8) .
C7 B3 B4 C1 -95.76(9) .
B8 B3 B4 C1 -135.03(9) .
B2 B3 B4 C1 -34.13(8) .
C7 B3 B4 B8 39.27(8) .
C1 B3 B4 B8 135.03(9) .
B2 B3 B4 B8 100.91(9) .
C7 B3 B4 B5 -61.63(10) .
C1 B3 B4 B5 34.13(8) .
B8 B3 B4 B5 -100.90(9) .
B2 B3 B4 B5 0.00(11) .
C7 B3 B4 B9 1.61(11) .
C1 B3 B4 B9 97.37(9) .
B8 B3 B4 B9 -37.67(8) .
B2 B3 B4 B9 63.24(10) .
C13 C1 B5 B4 -106.63(10) .
B3 C1 B5 B4 36.79(8) .
B2 C1 B5 B4 105.55(9) .
B6 C1 B5 B4 142.36(9) .
C13 C1 B5 B10 150.82(9) .
B3 C1 B5 B10 -65.76(10) .
B2 C1 B5 B10 2.99(11) .
B6 C1 B5 B10 39.81(8) .
B4 C1 B5 B10 -102.55(9) .
C13 C1 B5 B6 111.01(10) .
B3 C1 B5 B6 -105.57(9) .
B2 C1 B5 B6 -36.81(8) .
B4 C1 B5 B6 -142.36(9) .
C13 C1 B5 B9 -146.32(9) .
B3 C1 B5 B9 -2.90(11) .
B2 C1 B5 B9 65.85(10) .
B6 C1 B5 B9 102.67(9) .
B4 C1 B5 B9 -39.69(8) .
B3 B4 B5 C1 -33.89(8) .
B8 B4 B5 C1 -97.13(9) .
B9 B4 B5 C1 -134.88(9) .
C1 B4 B5 B10 97.34(9) .
B3 B4 B5 B10 63.44(10) .
B8 B4 B5 B10 0.20(11) .
B9 B4 B5 B10 -37.55(8) .
C1 B4 B5 B6 33.44(8) .
B3 B4 B5 B6 -0.46(12) .
B8 B4 B5 B6 -63.70(11) .
B9 B4 B5 B6 -101.45(10) .
C1 B4 B5 B9 134.88(9) .
B3 B4 B5 B9 100.99(9) .
B8 B4 B5 B9 37.75(8) .
C13 C1 B6 B2 110.40(10) .
B3 C1 B6 B2 -36.85(8) .
B5 C1 B6 B2 -141.27(9) .
B4 C1 B6 B2 -105.26(9) .
C13 C1 B6 B11 149.81(9) .
B3 C1 B6 B11 2.55(11) .
B2 C1 B6 B11 39.40(8) .
B5 C1 B6 B11 -101.87(9) .
B4 C1 B6 B11 -65.86(10) .
C13 C1 B6 B5 -108.33(10) .
B3 C1 B6 B5 104.41(9) .
B2 C1 B6 B5 141.27(9) .
B4 C1 B6 B5 36.01(8) .
C13 C1 B6 B10 -147.88(9) .
B3 C1 B6 B10 64.86(11) .
B2 C1 B6 B10 101.72(9) .
B5 C1 B6 B10 -39.55(8) .
B4 C1 B6 B10 -3.54(11) .
C7 B2 B6 C1 94.87(8) .
B11 B2 B6 C1 134.76(8) .
B3 B2 B6 C1 33.55(7) .
C7 B2 B6 B11 -39.88(8) .
C1 B2 B6 B11 -134.76(8) .
B3 B2 B6 B11 -101.20(9) .
C7 B2 B6 B5 60.59(11) .
C1 B2 B6 B5 -34.28(8) .
B11 B2 B6 B5 100.47(9) .
B3 B2 B6 B5 -0.73(11) .
C7 B2 B6 B10 -2.59(11) .
C1 B2 B6 B10 -97.46(9) .
B11 B2 B6 B10 37.30(8) .
B3 B2 B6 B10 -63.91(11) .
B4 B5 B6 C1 -33.49(8) .
B10 B5 B6 C1 -134.73(9) .
B9 B5 B6 C1 -97.38(9) .
C1 B5 B6 B2 34.23(8) .
B4 B5 B6 B2 0.74(12) .
B10 B5 B6 B2 -100.50(9) .
B9 B5 B6 B2 -63.15(11) .
C1 B5 B6 B11 97.23(9) .
B4 B5 B6 B11 63.75(11) .
B10 B5 B6 B11 -37.49(8) .
B9 B5 B6 B11 -0.15(11) .
C1 B5 B6 B10 134.73(9) .
B4 B5 B6 B10 101.24(10) .
B9 B5 B6 B10 37.35(8) .
C21 C7 B8 B3 108.02(11) .
B2 C7 B8 B3 -36.99(8) .
B12 C7 B8 B3 -141.48(9) .
B11 C7 B8 B3 -105.21(9) .
C21 C7 B8 B4 147.25(10) .
B3 C7 B8 B4 39.24(8) .
B2 C7 B8 B4 2.25(11) .
B12 C7 B8 B4 -102.24(9) .
B11 C7 B8 B4 -65.98(11) .
C21 C7 B8 B12 -110.51(11) .
B3 C7 B8 B12 141.48(9) .
B2 C7 B8 B12 104.49(10) .
B11 C7 B8 B12 36.26(9) .
C21 C7 B8 B9 -150.10(10) .
B3 C7 B8 B9 101.89(9) .
B2 C7 B8 B9 64.90(11) .
B12 C7 B8 B9 -39.59(8) .
B11 C7 B8 B9 -3.32(11) .
C1 B3 B8 C7 95.68(9) .
B4 B3 B8 C7 135.04(9) .
B2 B3 B8 C7 33.68(8) .
C7 B3 B8 B4 -135.04(9) .
C1 B3 B8 B4 -39.36(8) .
B2 B3 B8 B4 -101.37(9) .
C7 B3 B8 B12 -34.01(8) .
C1 B3 B8 B12 61.67(10) .
B4 B3 B8 B12 101.03(9) .
B2 B3 B8 B12 -0.34(11) .
C7 B3 B8 B9 -97.32(9) .
C1 B3 B8 B9 -1.64(11) .
B4 B3 B8 B9 37.72(8) .
B2 B3 B8 B9 -63.64(11) .
C1 B4 B8 C7 0.04(10) .
B3 B4 B8 C7 -38.50(8) .
B5 B4 B8 C7 61.73(10) .
B9 B4 B8 C7 99.39(9) .
C1 B4 B8 B3 38.55(7) .
B5 B4 B8 B3 100.23(9) .
B9 B4 B8 B3 137.89(9) .
C1 B4 B8 B12 -61.62(10) .
B3 B4 B8 B12 -100.17(9) .
B5 B4 B8 B12 0.06(11) .
B9 B4 B8 B12 37.72(8) .
C1 B4 B8 B9 -99.34(9) .
B3 B4 B8 B9 -137.89(9) .
B5 B4 B8 B9 -37.66(8) .
C1 B5 B9 B12 -61.42(10) .
B4 B5 B9 B12 -100.53(9) .
B10 B5 B9 B12 37.77(8) .
B6 B5 B9 B12 0.44(11) .
C1 B5 B9 B8 1.71(11) .
B4 B5 B9 B8 -37.40(8) .
B10 B5 B9 B8 100.89(9) .
B6 B5 B9 B8 63.57(11) .
C1 B5 B9 B4 39.11(8) .
B10 B5 B9 B4 138.30(9) .
B6 B5 B9 B4 100.97(9) .
C1 B5 B9 B10 -99.18(9) .
B4 B5 B9 B10 -138.30(9) .
B6 B5 B9 B10 -37.33(8) .
C7 B8 B9 B5 -61.18(11) .
B3 B8 B9 B5 -0.06(12) .
B4 B8 B9 B5 37.50(8) .
B12 B8 B9 B5 -100.27(9) .
C7 B8 B9 B12 39.09(8) .
B3 B8 B9 B12 100.21(9) .
B4 B8 B9 B12 137.77(9) .
C7 B8 B9 B4 -98.68(9) .
B3 B8 B9 B4 -37.56(8) .
B12 B8 B9 B4 -137.77(9) .
C7 B8 B9 B10 1.89(11) .
B3 B8 B9 B10 63.01(11) .
B4 B8 B9 B10 100.57(9) .
B12 B8 B9 B10 -37.20(8) .
C1 B4 B9 B5 -39.03(8) .
B3 B4 B9 B5 -100.19(9) .
B8 B4 B9 B5 -137.78(9) .
C1 B4 B9 B12 61.16(10) .
B3 B4 B9 B12 0.00(11) .
B8 B4 B9 B12 -37.58(8) .
B5 B4 B9 B12 100.19(9) .
C1 B4 B9 B8 98.75(9) .
B3 B4 B9 B8 37.59(8) .
B5 B4 B9 B8 137.78(9) .
C1 B4 B9 B10 -1.88(11) .
B3 B4 B9 B10 -63.04(11) .
B8 B4 B9 B10 -100.63(9) .
B5 B4 B9 B10 37.15(8) .
C1 B5 B10 B11 -1.77(11) .
B4 B5 B10 B11 -63.70(10) .
B6 B5 B10 B11 37.37(8) .
B9 B5 B10 B11 -101.21(9) .
C1 B5 B10 B12 61.54(10) .
B4 B5 B10 B12 -0.39(11) .
B6 B5 B10 B12 100.68(9) .
B9 B5 B10 B12 -37.90(8) .
C1 B5 B10 B6 -39.14(8) .
B4 B5 B10 B6 -101.07(9) .
B9 B5 B10 B6 -138.58(9) .
C1 B5 B10 B9 99.44(9) .
B4 B5 B10 B9 37.51(8) .
B6 B5 B10 B9 138.58(9) .
C1 B6 B10 B11 -98.79(9) .
B2 B6 B10 B11 -37.19(8) .
B5 B6 B10 B11 -137.92(9) .
C1 B6 B10 B5 39.14(8) .
B2 B6 B10 B5 100.73(9) .
B11 B6 B10 B5 137.92(9) .
C1 B6 B10 B12 -61.18(11) .
B2 B6 B10 B12 0.42(11) .
B11 B6 B10 B12 37.61(8) .
B5 B6 B10 B12 -100.31(9) .
C1 B6 B10 B9 2.15(11) .
B2 B6 B10 B9 63.74(11) .
B11 B6 B10 B9 100.93(10) .
B5 B6 B10 B9 -36.99(8) .
B5 B9 B10 B11 100.17(9) .
B12 B9 B10 B11 -37.23(8) .
B8 B9 B10 B11 0.06(12) .
B4 B9 B10 B11 63.01(11) .
B12 B9 B10 B5 -137.40(9) .
B8 B9 B10 B5 -100.11(9) .
B4 B9 B10 B5 -37.16(8) .
B5 B9 B10 B12 137.40(9) .
B8 B9 B10 B12 37.28(8) .
B4 B9 B10 B12 100.23(9) .
B5 B9 B10 B6 36.99(8) .
B12 B9 B10 B6 -100.40(9) .
B8 B9 B10 B6 -63.12(11) .
B4 B9 B10 B6 -0.17(12) .
C21 C7 B11 B2 -107.69(11) .
B3 C7 B11 B2 37.26(8) .
B8 C7 B11 B2 105.79(9) .
B12 C7 B11 B2 142.13(9) .
C21 C7 B11 B6 -147.42(10) .
B3 C7 B11 B6 -2.47(11) .
B2 C7 B11 B6 -39.73(8) .
B8 C7 B11 B6 66.06(11) .
B12 C7 B11 B6 102.40(9) .
C21 C7 B11 B10 149.88(10) .
B3 C7 B11 B10 -65.17(11) .
B2 C7 B11 B10 -102.44(9) .
B8 C7 B11 B10 3.36(12) .
B12 C7 B11 B10 39.70(8) .
C21 C7 B11 B12 110.18(11) .
B3 C7 B11 B12 -104.87(10) .
B2 C7 B11 B12 -142.13(9) .
B8 C7 B11 B12 -36.34(9) .
C1 B2 B11 C7 -95.19(8) .
B6 B2 B11 C7 -134.51(9) .
B3 B2 B11 C7 -33.99(8) .
C7 B2 B11 B6 134.51(9) .
C1 B2 B11 B6 39.32(8) .
B3 B2 B11 B6 100.51(9) .
C7 B2 B11 B10 96.88(9) .
C1 B2 B11 B10 1.69(11) .
B6 B2 B11 B10 -37.63(8) .
B3 B2 B11 B10 62.88(11) .
C7 B2 B11 B12 33.47(8) .
C1 B2 B11 B12 -61.72(11) .
B6 B2 B11 B12 -101.04(10) .
B3 B2 B11 B12 -0.52(12) .
C1 B6 B11 C7 -0.05(10) .
B2 B6 B11 C7 38.95(8) .
B5 B6 B11 C7 -61.74(10) .
B10 B6 B11 C7 -99.20(9) .
C1 B6 B11 B2 -39.00(7) .
B5 B6 B11 B2 -100.69(9) .
B10 B6 B11 B2 -138.15(9) .
C1 B6 B11 B10 99.15(9) .
B2 B6 B11 B10 138.15(9) .
B5 B6 B11 B10 37.46(8) .
C1 B6 B11 B12 61.49(10) .
B2 B6 B11 B12 100.49(9) .
B5 B6 B11 B12 -0.21(11) .
B10 B6 B11 B12 -37.67(8) .
B5 B10 B11 C7 61.27(10) .
B12 B10 B11 C7 -39.14(8) .
B6 B10 B11 C7 98.71(9) .
B9 B10 B11 C7 -1.97(11) .
B5 B10 B11 B2 0.06(12) .
B12 B10 B11 B2 -100.36(9) .
B6 B10 B11 B2 37.50(8) .
B9 B10 B11 B2 -63.18(11) .
B5 B10 B11 B6 -37.44(8) .
B12 B10 B11 B6 -137.85(9) .
B9 B10 B11 B6 -100.68(10) .
B5 B10 B11 B12 100.41(9) .
B6 B10 B11 B12 137.85(9) .
B9 B10 B11 B12 37.18(8) .
C21 C7 B12 B10 -149.08(11) .
B3 C7 B12 B10 65.49(11) .
B2 C7 B12 B10 -3.73(12) .
B8 C7 B12 B10 102.34(9) .
B11 C7 B12 B10 -39.74(8) .
C21 C7 B12 B11 -109.34(12) .
B3 C7 B12 B11 105.24(10) .
B2 C7 B12 B11 36.01(9) .
B8 C7 B12 B11 142.08(9) .
C21 C7 B12 B8 108.58(12) .
B3 C7 B12 B8 -36.84(9) .
B2 C7 B12 B8 -106.07(9) .
B11 C7 B12 B8 -142.08(9) .
C21 C7 B12 B9 148.18(10) .
B3 C7 B12 B9 2.76(11) .
B2 C7 B12 B9 -66.47(11) .
B8 C7 B12 B9 39.60(8) .
B11 C7 B12 B9 -102.48(9) .
B11 B10 B12 C7 39.35(8) .
B5 B10 B12 C7 -61.24(10) .
B6 B10 B12 C7 1.89(11) .
B9 B10 B12 C7 -99.10(9) .
B5 B10 B12 B11 -100.59(9) .
B6 B10 B12 B11 -37.46(8) .
B9 B10 B12 B11 -138.45(9) .
B11 B10 B12 B8 101.02(9) .
B5 B10 B12 B8 0.43(11) .
B6 B10 B12 B8 63.56(11) .
B9 B10 B12 B8 -37.43(8) .
B11 B10 B12 B9 138.45(9) .
B5 B10 B12 B9 37.86(8) .
B6 B10 B12 B9 100.99(9) .
B2 B11 B12 C7 -33.32(8) .
B6 B11 B12 C7 -96.75(9) .
B10 B11 B12 C7 -134.59(9) .
C7 B11 B12 B10 134.59(9) .
B2 B11 B12 B10 101.27(10) .
B6 B11 B12 B10 37.84(8) .
C7 B11 B12 B8 33.63(8) .
B2 B11 B12 B8 0.32(12) .
B6 B11 B12 B8 -63.12(11) .
B10 B11 B12 B8 -100.96(10) .
C7 B11 B12 B9 97.24(9) .
B2 B11 B12 B9 63.92(11) .
B6 B11 B12 B9 0.48(12) .
B10 B11 B12 B9 -37.35(8) .
B3 B8 B12 C7 33.77(8) .
B4 B8 B12 C7 96.96(9) .
B9 B8 B12 C7 134.79(9) .
C7 B8 B12 B10 -97.27(9) .
B3 B8 B12 B10 -63.50(10) .
B4 B8 B12 B10 -0.31(11) .
B9 B8 B12 B10 37.53(8) .
C7 B8 B12 B11 -33.76(8) .
B3 B8 B12 B11 0.01(11) .
B4 B8 B12 B11 63.20(11) .
B9 B8 B12 B11 101.04(10) .
C7 B8 B12 B9 -134.79(9) .
B3 B8 B12 B9 -101.02(9) .
B4 B8 B12 B9 -37.84(8) .
B5 B9 B12 C7 61.43(10) .
B8 B9 B12 C7 -39.01(8) .
B4 B9 B12 C7 -1.58(11) .
B10 B9 B12 C7 99.21(9) .
B5 B9 B12 B10 -37.79(8) .
B8 B9 B12 B10 -138.23(9) .
B4 B9 B12 B10 -100.80(9) .
B5 B9 B12 B11 -0.57(11) .
B8 B9 B12 B11 -101.01(9) .
B4 B9 B12 B11 -63.58(11) .
B10 B9 B12 B11 37.22(8) .
B5 B9 B12 B8 100.44(9) .
B4 B9 B12 B8 37.43(8) .
B10 B9 B12 B8 138.23(9) .
