#------------------------------------------------------------------------------
#$Date: 2021-05-22 04:05:20 +0300 (Sat, 22 May 2021) $
#$Revision: 265445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/28/1562818.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_1562818
loop_
_publ_author_name
'You, Dong Kyun'
'So, Hyunhee'
'Ryu, Chan Hee'
'Kim, Mingi'
'Lee, Kang Mun'
_publ_section_title
;
 Strategic molecular design of closo-ortho-carboranyl luminophores to
 manifest thermally activated delayed fluorescence
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC00791B
_journal_year                    2021
_chemical_formula_sum            'C23 H28 B10'
_chemical_formula_weight         412.55
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2725zh
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-01-21 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 87.43(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   11.777(2)
_cell_length_b                   13.127(3)
_cell_length_c                   15.795(3)
_cell_measurement_reflns_used    24177
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.519
_cell_measurement_theta_min      3.012
_cell_volume                     2439.4(8)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.1127
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24177
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         3.012
_exptl_absorpt_coefficient_mu    0.057
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         11002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0751
_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)+(0.0900P)²+0.3531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.2190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4830
_reflns_number_total             11002
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00791b2.cif
_cod_data_source_block           3FC
_cod_database_code               1562818
_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   0.988
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2013-4
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
C1 C 0.8346(2) 0.6435(2) 0.24517(18) 0.0580(7) Uani 1 1 d . . . . .
H5 H 0.7939 0.6007 0.2823 0.070 Uiso 1 1 calc R U . . .
C2 C 0.8002(2) 0.7434(2) 0.23309(17) 0.0550(7) Uani 1 1 d . . . . .
H4 H 0.7354 0.7671 0.2627 0.066 Uiso 1 1 calc R U . . .
C3 C 0.8602(2) 0.80987(18) 0.17750(15) 0.0444(6) Uani 1 1 d . . . . .
C4 C 0.9571(2) 0.77450(18) 0.13236(15) 0.0474(6) Uani 1 1 d . . . . .
H8 H 0.9977 0.8171 0.0949 0.057 Uiso 1 1 calc R U . . .
C5 C 1.1710(2) 0.6476(2) 0.04402(17) 0.0619(8) Uani 1 1 d . . . . .
H12 H 1.1748 0.7143 0.0243 0.074 Uiso 1 1 calc R U . . .
C6 C 1.2480(3) 0.5757(2) 0.01467(19) 0.0726(9) Uani 1 1 d . . . . .
H13 H 1.3049 0.5937 -0.0253 0.087 Uiso 1 1 calc R U . . .
C7 C 1.2413(3) 0.4759(2) 0.0445(2) 0.0761(9) Uani 1 1 d . . . . .
H14 H 1.2928 0.4277 0.0231 0.091 Uiso 1 1 calc R U . . .
C8 C 1.1588(3) 0.4470(2) 0.1060(2) 0.0709(9) Uani 1 1 d . . . . .
H15 H 1.1561 0.3804 0.1260 0.085 Uiso 1 1 calc R U . . .
C9 C 0.9862(2) 0.50455(19) 0.20400(18) 0.0562(7) Uani 1 1 d . . . . .
C10 C 0.9311(2) 0.60927(18) 0.20068(16) 0.0482(6) Uani 1 1 d . . . . .
C11 C 0.9919(2) 0.67448(18) 0.14439(15) 0.0469(6) Uani 1 1 d . . . . .
C12 C 1.0871(2) 0.61788(18) 0.10410(16) 0.0493(6) Uani 1 1 d . . . . .
C13 C 1.0815(2) 0.5178(2) 0.13664(17) 0.0552(7) Uani 1 1 d . . . . .
C14 C 0.8278(2) 0.92035(18) 0.16966(15) 0.0448(6) Uani 1 1 d . . . . .
C15 C 0.7197(2) 0.95620(18) 0.10486(15) 0.0461(6) Uani 1 1 d . . . . .
C16 C 0.6589(2) 0.87597(18) 0.05652(16) 0.0463(6) Uani 1 1 d . . . . .
C17 C 0.6902(3) 0.8568(2) -0.02733(17) 0.0638(8) Uani 1 1 d . . . . .
H17 H 0.7524 0.8905 -0.0525 0.077 Uiso 1 1 calc R U . . .
C18 C 0.6299(3) 0.7878(2) -0.0743(2) 0.0741(9) Uani 1 1 d . . . . .
H18 H 0.6523 0.7752 -0.1306 0.089 Uiso 1 1 calc R U . . .
C19 C 0.5371(3) 0.7378(2) -0.0383(2) 0.0720(9) Uani 1 1 d . . . . .
H19 H 0.4968 0.6918 -0.0701 0.086 Uiso 1 1 calc R U . . .
C20 C 0.5039(3) 0.7559(2) 0.0451(2) 0.0812(10) Uani 1 1 d . . . . .
H20 H 0.4413 0.7222 0.0697 0.097 Uiso 1 1 calc R U . . .
C21 C 0.5643(2) 0.8247(2) 0.0919(2) 0.0690(8) Uani 1 1 d . . . . .
H21 H 0.5414 0.8371 0.1481 0.083 Uiso 1 1 calc R U . . .
C22 C 1.0347(3) 0.4868(2) 0.29174(19) 0.0757(9) Uani 1 1 d . . . . .
H22A H 1.0847 0.5418 0.3046 0.114 Uiso 1 1 calc R U . . .
H22B H 1.0760 0.4238 0.2914 0.114 Uiso 1 1 calc R U . . .
H22C H 0.9735 0.4838 0.3339 0.114 Uiso 1 1 calc R U . . .
C23 C 0.9023(3) 0.4179(2) 0.1851(2) 0.0894(11) Uani 1 1 d . . . . .
H23A H 0.8437 0.4150 0.2293 0.134 Uiso 1 1 calc R U . . .
H23B H 0.9423 0.3542 0.1825 0.134 Uiso 1 1 calc R U . . .
H23C H 0.8687 0.4306 0.1319 0.134 Uiso 1 1 calc R U . . .
B1 B 0.6994(3) 0.9592(2) 0.21376(19) 0.0523(8) Uani 1 1 d . . . . .
H1 H 0.6405 0.9078 0.2489 0.063 Uiso 1 1 calc R U . . .
B2 B 0.8297(3) 0.9981(2) 0.2550(2) 0.0561(8) Uani 1 1 d . . . . .
H4A H 0.8553 0.9730 0.3178 0.067 Uiso 1 1 calc R U . . .
B3 B 0.9300(3) 1.0143(2) 0.16807(19) 0.0527(8) Uani 1 1 d . . . . .
H8A H 1.0211 0.9994 0.1743 0.063 Uiso 1 1 calc R U . . .
B4 B 0.8595(2) 0.9838(2) 0.07468(18) 0.0459(7) Uani 1 1 d . . . . .
H9 H 0.9041 0.9473 0.0200 0.055 Uiso 1 1 calc R U . . .
B5 B 0.6509(3) 1.0579(2) 0.1484(2) 0.0544(8) Uani 1 1 d . . . . .
H2 H 0.5596 1.0719 0.1421 0.065 Uiso 1 1 calc R U . . .
B6 B 0.7197(3) 1.0879(2) 0.2423(2) 0.0604(9) Uani 1 1 d . . . . .
H3 H 0.6734 1.1220 0.2974 0.072 Uiso 1 1 calc R U . . .
B7 B 0.8628(3) 1.1223(2) 0.2131(2) 0.0602(9) Uani 1 1 d . . . . .
H7 H 0.9098 1.1788 0.2492 0.072 Uiso 1 1 calc R U . . .
B8 B 0.8825(3) 1.1123(2) 0.1018(2) 0.0527(8) Uani 1 1 d . . . . .
H10 H 0.9424 1.1612 0.0651 0.063 Uiso 1 1 calc R U . . .
B9 B 0.7503(3) 1.0736(2) 0.0615(2) 0.0513(8) Uani 1 1 d . . . . .
H5A H 0.7241 1.0974 -0.0015 0.062 Uiso 1 1 calc R U . . .
B10 B 0.7527(3) 1.1591(2) 0.1480(2) 0.0595(9) Uani 1 1 d . . . . .
H6 H 0.7280 1.2395 0.1417 0.071 Uiso 1 1 calc R U . . .
C51 C 0.3406(2) 0.6464(2) 0.24086(17) 0.0550(7) Uani 1 1 d . . . . .
H35 H 0.3084 0.6109 0.1970 0.066 Uiso 1 1 calc R U . . .
C52 C 0.3042(2) 0.7438(2) 0.26136(16) 0.0555(7) Uani 1 1 d . . . . .
H34 H 0.2476 0.7737 0.2306 0.067 Uiso 1 1 calc R U . . .
C53 C 0.3510(2) 0.79809(17) 0.32751(15) 0.0437(6) Uani 1 1 d . . . . .
C54 C 0.4351(2) 0.75330(18) 0.37334(16) 0.0476(6) Uani 1 1 d . . . . .
H38 H 0.4669 0.7884 0.4176 0.057 Uiso 1 1 calc R U . . .
C55 C 0.6256(3) 0.6081(2) 0.45802(19) 0.0721(9) Uani 1 1 d . . . . .
H42 H 0.6231 0.6699 0.4869 0.087 Uiso 1 1 calc R U . . .
C56 C 0.6972(3) 0.5316(3) 0.4821(2) 0.0859(10) Uani 1 1 d . . . . .
H43 H 0.7439 0.5419 0.5272 0.103 Uiso 1 1 calc R U . . .
C57 C 0.6999(3) 0.4399(3) 0.4398(2) 0.0923(11) Uani 1 1 d . . . . .
H44 H 0.7474 0.3883 0.4577 0.111 Uiso 1 1 calc R U . . .
C58 C 0.6333(3) 0.4233(2) 0.3713(2) 0.0816(10) Uani 1 1 d . . . . .
H45 H 0.6366 0.3614 0.3427 0.098 Uiso 1 1 calc R U . . .
C59 C 0.4821(2) 0.50004(19) 0.27316(18) 0.0595(7) Uani 1 1 d . . . . .
C60 C 0.4251(2) 0.60271(18) 0.28604(16) 0.0493(6) Uani 1 1 d . . . . .
C61 C 0.4716(2) 0.65581(18) 0.35260(16) 0.0489(6) Uani 1 1 d . . . . .
C62 C 0.5573(2) 0.5919(2) 0.39022(17) 0.0540(7) Uani 1 1 d . . . . .
C63 C 0.5616(2) 0.4998(2) 0.34576(19) 0.0600(7) Uani 1 1 d . . . . .
C64 C 0.3187(2) 0.90727(18) 0.34409(15) 0.0455(6) Uani 1 1 d . . . . .
C65 C 0.1976(2) 0.93481(18) 0.40647(15) 0.0460(6) Uani 1 1 d . . . . .
C66 C 0.1258(2) 0.84802(19) 0.44405(16) 0.0482(6) Uani 1 1 d . . . . .
C67 C 0.1357(2) 0.8184(2) 0.52755(17) 0.0573(7) Uani 1 1 d . . . . .
H47 H 0.1880 0.8512 0.5604 0.069 Uiso 1 1 calc R U . . .
C68 C 0.0692(3) 0.7406(2) 0.56343(19) 0.0646(8) Uani 1 1 d . . . . .
H48 H 0.0776 0.7224 0.6197 0.078 Uiso 1 1 calc R U . . .
C69 C -0.0086(3) 0.6904(2) 0.5164(2) 0.0713(9) Uani 1 1 d . . . . .
H49 H -0.0517 0.6372 0.5398 0.086 Uiso 1 1 calc R U . . .
C70 C -0.0212(3) 0.7203(3) 0.4348(2) 0.0799(10) Uani 1 1 d . . . . .
H50 H -0.0748 0.6878 0.4027 0.096 Uiso 1 1 calc R U . . .
C71 C 0.0445(2) 0.7985(2) 0.39799(19) 0.0683(8) Uani 1 1 d . . . . .
H51 H 0.0337 0.8176 0.3422 0.082 Uiso 1 1 calc R U . . .
C72 C 0.5500(3) 0.4983(2) 0.1868(2) 0.0828(10) Uani 1 1 d . . . . .
H52A H 0.4984 0.5030 0.1417 0.124 Uiso 1 1 calc R U . . .
H52B H 0.5923 0.4360 0.1816 0.124 Uiso 1 1 calc R U . . .
H52C H 0.6015 0.5551 0.1838 0.124 Uiso 1 1 calc R U . . .
C73 C 0.3955(3) 0.4109(2) 0.2786(2) 0.0888(11) Uani 1 1 d . . . . .
H53A H 0.3530 0.4138 0.3318 0.133 Uiso 1 1 calc R U . . .
H53B H 0.4355 0.3472 0.2742 0.133 Uiso 1 1 calc R U . . .
H53C H 0.3445 0.4164 0.2330 0.133 Uiso 1 1 calc R U . . .
B11 B 0.3302(2) 0.9537(2) 0.4454(2) 0.0511(8) Uani 1 1 d . . . . .
H39 H 0.3622 0.9082 0.4976 0.061 Uiso 1 1 calc R U . . .
B12 B 0.2196(3) 1.0438(2) 0.4621(2) 0.0576(8) Uani 1 1 d . . . . .
H38A H 0.1802 1.0586 0.5253 0.069 Uiso 1 1 calc R U . . .
B13 B 0.1396(3) 1.0452(2) 0.3703(2) 0.0569(8) Uani 1 1 d . . . . .
H34A H 0.0478 1.0609 0.3738 0.068 Uiso 1 1 calc R U . . .
B14 B 0.2013(3) 0.9560(2) 0.29850(19) 0.0519(8) Uani 1 1 d . . . . .
H31 H 0.1494 0.9114 0.2557 0.062 Uiso 1 1 calc R U . . .
B15 B 0.3606(3) 1.0853(2) 0.4318(2) 0.0631(9) Uani 1 1 d . . . . .
H40 H 0.4128 1.1271 0.4763 0.076 Uiso 1 1 calc R U . . .
B16 B 0.2432(3) 1.1428(3) 0.3846(2) 0.0665(9) Uani 1 1 d . . . . .
H37 H 0.2193 1.2225 0.3976 0.080 Uiso 1 1 calc R U . . .
B17 B 0.2292(3) 1.0871(2) 0.2832(2) 0.0631(9) Uani 1 1 d . . . . .
H33 H 0.1951 1.1300 0.2302 0.076 Uiso 1 1 calc R U . . .
B18 B 0.3397(3) 0.9982(2) 0.2671(2) 0.0579(8) Uani 1 1 d . . . . .
H32 H 0.3777 0.9826 0.2036 0.069 Uiso 1 1 calc R U . . .
B19 B 0.4212(3) 0.9971(2) 0.3590(2) 0.0565(8) Uani 1 1 d . . . . .
H35A H 0.5129 0.9807 0.3558 0.068 Uiso 1 1 calc R U . . .
B20 B 0.3666(3) 1.1130(2) 0.3212(2) 0.0659(9) Uani 1 1 d . . . . .
H36 H 0.4224 1.1726 0.2934 0.079 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'
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
C10 C1 C2 118.4(2) . . ?
C1 C2 C3 122.0(3) . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 C14 118.8(2) . . ?
C2 C3 C14 121.8(2) . . ?
C11 C4 C3 118.9(2) . . ?
C6 C5 C12 118.3(3) . . ?
C5 C6 C7 120.3(3) . . ?
C6 C7 C8 121.2(3) . . ?
C13 C8 C7 119.4(3) . . ?
C13 C9 C10 100.1(2) . . ?
C13 C9 C22 110.8(2) . . ?
C10 C9 C22 110.1(2) . . ?
C13 C9 C23 114.1(2) . . ?
C10 C9 C23 112.4(2) . . ?
C22 C9 C23 109.2(2) . . ?
C1 C10 C11 120.4(2) . . ?
C1 C10 C9 128.1(2) . . ?
C11 C10 C9 111.5(2) . . ?
C4 C11 C10 121.1(2) . . ?
C4 C11 C12 130.0(2) . . ?
C10 C11 C12 108.9(2) . . ?
C5 C12 C13 121.9(3) . . ?
C5 C12 C11 131.2(2) . . ?
C13 C12 C11 106.9(2) . . ?
C8 C13 C12 118.8(3) . . ?
C8 C13 C9 128.7(3) . . ?
C12 C13 C9 112.5(2) . . ?
C3 C14 B2 120.2(2) . . ?
C3 C14 B1 118.4(2) . . ?
B2 C14 B1 62.58(17) . . ?
C3 C14 B3 120.8(2) . . ?
B2 C14 B3 62.95(17) . . ?
B1 C14 B3 113.3(2) . . ?
C3 C14 C15 120.35(18) . . ?
B2 C14 C15 110.04(19) . . ?
B1 C14 C15 60.08(15) . . ?
B3 C14 C15 109.13(18) . . ?
C3 C14 B4 119.1(2) . . ?
B2 C14 B4 112.8(2) . . ?
B1 C14 B4 111.0(2) . . ?
B3 C14 B4 61.46(16) . . ?
C15 C14 B4 59.77(14) . . ?
C16 C15 B5 122.0(2) . . ?
C16 C15 B9 121.5(2) . . ?
B5 C15 B9 62.74(17) . . ?
C16 C15 B1 118.3(2) . . ?
B5 C15 B1 62.23(17) . . ?
B9 C15 B1 113.2(2) . . ?
C16 C15 B4 118.4(2) . . ?
B5 C15 B4 112.3(2) . . ?
B9 C15 B4 61.51(16) . . ?
B1 C15 B4 110.9(2) . . ?
C16 C15 C14 119.31(19) . . ?
B5 C15 C14 108.97(19) . . ?
B9 C15 C14 109.43(18) . . ?
B1 C15 C14 59.41(15) . . ?
B4 C15 C14 60.34(14) . . ?
C17 C16 C21 118.0(2) . . ?
C17 C16 C15 120.2(2) . . ?
C21 C16 C15 121.6(2) . . ?
C16 C17 C18 120.7(3) . . ?
C19 C18 C17 120.4(3) . . ?
C18 C19 C20 120.0(3) . . ?
C19 C20 C21 119.6(3) . . ?
C20 C21 C16 121.3(3) . . ?
C14 B1 C15 60.51(15) . . ?
C14 B1 B5 106.4(2) . . ?
C15 B1 B5 57.93(16) . . ?
C14 B1 B6 105.1(2) . . ?
C15 B1 B6 105.2(2) . . ?
B5 B1 B6 59.95(18) . . ?
C14 B1 B2 58.06(16) . . ?
C15 B1 B2 106.8(2) . . ?
B5 B1 B2 108.2(2) . . ?
B6 B1 B2 60.06(18) . . ?
C14 B2 B1 59.36(16) . . ?
C14 B2 B6 106.0(2) . . ?
B1 B2 B6 59.92(18) . . ?
C14 B2 B3 59.38(16) . . ?
B1 B2 B3 107.9(2) . . ?
B6 B2 B3 107.3(2) . . ?
C14 B2 B7 105.4(2) . . ?
B1 B2 B7 107.7(2) . . ?
B6 B2 B7 60.11(19) . . ?
B3 B2 B7 58.85(18) . . ?
C14 B3 B7 105.7(2) . . ?
C14 B3 B8 106.9(2) . . ?
B7 B3 B8 60.25(18) . . ?
C14 B3 B4 59.81(15) . . ?
B7 B3 B4 107.5(2) . . ?
B8 B3 B4 59.87(17) . . ?
C14 B3 B2 57.67(16) . . ?
B7 B3 B2 60.93(18) . . ?
B8 B3 B2 109.1(2) . . ?
B4 B3 B2 107.2(2) . . ?
C15 B4 C14 59.89(15) . . ?
C15 B4 B8 106.7(2) . . ?
C14 B4 B8 106.1(2) . . ?
C15 B4 B9 58.85(15) . . ?
C14 B4 B9 107.0(2) . . ?
B8 B4 B9 60.69(17) . . ?
C15 B4 B3 107.0(2) . . ?
C14 B4 B3 58.73(15) . . ?
B8 B4 B3 59.90(17) . . ?
B9 B4 B3 108.6(2) . . ?
C15 B5 B6 106.7(2) . . ?
C15 B5 B1 59.84(16) . . ?
B6 B5 B1 60.03(18) . . ?
C15 B5 B9 59.34(16) . . ?
B6 B5 B9 108.2(2) . . ?
B1 B5 B9 108.5(2) . . ?
C15 B5 B10 106.0(2) . . ?
B6 B5 B10 60.35(18) . . ?
B1 B5 B10 108.2(2) . . ?
B9 B5 B10 59.55(17) . . ?
B5 B6 B1 60.01(18) . . ?
B5 B6 B2 108.2(2) . . ?
B1 B6 B2 60.02(18) . . ?
B5 B6 B7 107.6(2) . . ?
B1 B6 B7 108.2(2) . . ?
B2 B6 B7 60.64(18) . . ?
B5 B6 B10 60.47(18) . . ?
B1 B6 B10 108.3(2) . . ?
B2 B6 B10 108.0(2) . . ?
B7 B6 B10 58.98(19) . . ?
B3 B7 B10 108.4(2) . . ?
B3 B7 B8 60.07(18) . . ?
B10 B7 B8 60.42(18) . . ?
B3 B7 B6 107.7(2) . . ?
B10 B7 B6 60.55(19) . . ?
B8 B7 B6 108.6(2) . . ?
B3 B7 B2 60.23(18) . . ?
B10 B7 B2 108.2(2) . . ?
B8 B7 B2 108.4(2) . . ?
B6 B7 B2 59.24(18) . . ?
B4 B8 B3 60.23(16) . . ?
B4 B8 B7 107.3(2) . . ?
B3 B8 B7 59.69(18) . . ?
B4 B8 B10 107.0(2) . . ?
B3 B8 B10 107.4(2) . . ?
B7 B8 B10 59.55(19) . . ?
B4 B8 B9 59.67(16) . . ?
B3 B8 B9 108.0(2) . . ?
B7 B8 B9 107.4(2) . . ?
B10 B8 B9 59.69(17) . . ?
C15 B9 B4 59.64(15) . . ?
C15 B9 B10 105.8(2) . . ?
B4 B9 B10 107.2(2) . . ?
C15 B9 B5 57.92(16) . . ?
B4 B9 B5 106.9(2) . . ?
B10 B9 B5 60.62(18) . . ?
C15 B9 B8 106.5(2) . . ?
B4 B9 B8 59.65(16) . . ?
B10 B9 B8 59.93(18) . . ?
B5 B9 B8 108.2(2) . . ?
B7 B10 B9 108.3(2) . . ?
B7 B10 B8 60.03(18) . . ?
B9 B10 B8 60.38(18) . . ?
B7 B10 B6 60.47(19) . . ?
B9 B10 B6 107.5(2) . . ?
B8 B10 B6 108.2(2) . . ?
B7 B10 B5 107.7(2) . . ?
B9 B10 B5 59.83(17) . . ?
B8 B10 B5 108.0(2) . . ?
B6 B10 B5 59.18(18) . . ?
C60 C51 C52 119.2(2) . . ?
C51 C52 C53 121.2(2) . . ?
C54 C53 C52 119.3(2) . . ?
C54 C53 C64 119.7(2) . . ?
C52 C53 C64 120.8(2) . . ?
C53 C54 C61 119.4(2) . . ?
C56 C55 C62 119.1(3) . . ?
C57 C56 C55 120.4(3) . . ?
C56 C57 C58 121.1(3) . . ?
C57 C58 C63 119.3(3) . . ?
C63 C59 C60 100.7(2) . . ?
C63 C59 C72 110.7(2) . . ?
C60 C59 C72 109.8(2) . . ?
C63 C59 C73 112.6(2) . . ?
C60 C59 C73 112.2(2) . . ?
C72 C59 C73 110.5(2) . . ?
C51 C60 C61 120.0(2) . . ?
C51 C60 C59 128.9(2) . . ?
C61 C60 C59 111.1(2) . . ?
C54 C61 C60 120.8(2) . . ?
C54 C61 C62 130.4(2) . . ?
C60 C61 C62 108.8(2) . . ?
C55 C62 C63 120.9(3) . . ?
C55 C62 C61 131.5(2) . . ?
C63 C62 C61 107.6(2) . . ?
C58 C63 C62 119.3(3) . . ?
C58 C63 C59 129.0(3) . . ?
C62 C63 C59 111.7(2) . . ?
C53 C64 B19 120.4(2) . . ?
C53 C64 B14 119.1(2) . . ?
B19 C64 B14 112.9(2) . . ?
C53 C64 B18 120.9(2) . . ?
B19 C64 B18 62.44(18) . . ?
B14 C64 B18 62.27(17) . . ?
C53 C64 B11 118.0(2) . . ?
B19 C64 B11 62.81(17) . . ?
B14 C64 B11 110.9(2) . . ?
B18 C64 B11 113.4(2) . . ?
C53 C64 C65 119.52(19) . . ?
B19 C64 C65 110.22(18) . . ?
B14 C64 C65 60.12(15) . . ?
B18 C64 C65 110.27(19) . . ?
B11 C64 C65 59.74(15) . . ?
C66 C65 B12 121.5(2) . . ?
C66 C65 B13 122.8(2) . . ?
B12 C65 B13 62.16(17) . . ?
C66 C65 B11 117.7(2) . . ?
B12 C65 B11 62.21(16) . . ?
B13 C65 B11 112.3(2) . . ?
C66 C65 B14 119.7(2) . . ?
B12 C65 B14 112.1(2) . . ?
B13 C65 B14 61.74(17) . . ?
B11 C65 B14 110.2(2) . . ?
C66 C65 C64 119.55(19) . . ?
B12 C65 C64 109.09(19) . . ?
B13 C65 C64 108.5(2) . . ?
B11 C65 C64 59.78(15) . . ?
B14 C65 C64 59.26(15) . . ?
C67 C66 C71 117.1(3) . . ?
C67 C66 C65 120.8(2) . . ?
C71 C66 C65 121.9(2) . . ?
C66 C67 C68 121.6(3) . . ?
C69 C68 C67 120.6(3) . . ?
C70 C69 C68 118.5(3) . . ?
C69 C70 C71 121.6(3) . . ?
C66 C71 C70 120.5(3) . . ?
C65 B11 C64 60.49(15) . . ?
C65 B11 B12 58.42(15) . . ?
C64 B11 B12 106.7(2) . . ?
C65 B11 B15 106.2(2) . . ?
C64 B11 B15 104.9(2) . . ?
B12 B11 B15 60.69(18) . . ?
C65 B11 B19 107.2(2) . . ?
C64 B11 B19 58.29(16) . . ?
B12 B11 B19 108.2(2) . . ?
B15 B11 B19 59.22(18) . . ?
C65 B12 B13 59.08(16) . . ?
C65 B12 B11 59.36(15) . . ?
B13 B12 B11 107.5(2) . . ?
C65 B12 B15 106.2(2) . . ?
B13 B12 B15 107.5(2) . . ?
B11 B12 B15 59.77(18) . . ?
C65 B12 B16 106.2(2) . . ?
B13 B12 B16 60.36(19) . . ?
B11 B12 B16 106.9(2) . . ?
B15 B12 B16 59.05(19) . . ?
C65 B13 B12 58.76(16) . . ?
C65 B13 B14 59.57(16) . . ?
B12 B13 B14 107.6(2) . . ?
C65 B13 B17 106.7(2) . . ?
B12 B13 B17 108.5(2) . . ?
B14 B13 B17 59.76(18) . . ?
C65 B13 B16 106.2(2) . . ?
B12 B13 B16 60.75(19) . . ?
B14 B13 B16 107.0(2) . . ?
B17 B13 B16 59.55(19) . . ?
C64 B14 C65 60.62(15) . . ?
C64 B14 B13 107.1(2) . . ?
C65 B14 B13 58.69(16) . . ?
C64 B14 B17 105.8(2) . . ?
C65 B14 B17 106.8(2) . . ?
B13 B14 B17 60.66(18) . . ?
C64 B14 B18 58.93(16) . . ?
C65 B14 B18 108.0(2) . . ?
B13 B14 B18 108.6(2) . . ?
B17 B14 B18 59.58(18) . . ?
B19 B15 B16 107.9(2) . . ?
B19 B15 B11 60.81(17) . . ?
B16 B15 B11 108.0(2) . . ?
B19 B15 B20 59.77(19) . . ?
B16 B15 B20 59.8(2) . . ?
B11 B15 B20 108.4(2) . . ?
B19 B15 B12 108.6(2) . . ?
B16 B15 B12 60.65(19) . . ?
B11 B15 B12 59.54(17) . . ?
B20 B15 B12 108.6(2) . . ?
B15 B16 B20 60.5(2) . . ?
B15 B16 B17 108.1(2) . . ?
B20 B16 B17 60.4(2) . . ?
B15 B16 B13 107.3(2) . . ?
B20 B16 B13 108.5(2) . . ?
B17 B16 B13 60.02(18) . . ?
B15 B16 B12 60.30(19) . . ?
B20 B16 B12 108.9(2) . . ?
B17 B16 B12 107.4(2) . . ?
B13 B16 B12 58.88(18) . . ?
B18 B17 B14 60.33(18) . . ?
B18 B17 B16 107.8(2) . . ?
B14 B17 B16 107.6(2) . . ?
B18 B17 B13 108.4(2) . . ?
B14 B17 B13 59.59(18) . . ?
B16 B17 B13 60.44(19) . . ?
B18 B17 B20 59.88(18) . . ?
B14 B17 B20 107.8(2) . . ?
B16 B17 B20 59.70(19) . . ?
B13 B17 B20 108.3(2) . . ?
C64 B18 B17 106.1(2) . . ?
C64 B18 B20 105.9(2) . . ?
B17 B18 B20 60.79(19) . . ?
C64 B18 B14 58.80(16) . . ?
B17 B18 B14 60.09(18) . . ?
B20 B18 B14 108.3(2) . . ?
C64 B18 B19 58.71(16) . . ?
B17 B18 B19 108.1(2) . . ?
B20 B18 B19 59.79(18) . . ?
B14 B18 B19 107.1(2) . . ?
C64 B19 B15 105.9(2) . . ?
C64 B19 B20 106.1(2) . . ?
B15 B19 B20 60.7(2) . . ?
C64 B19 B18 58.85(16) . . ?
B15 B19 B18 108.1(2) . . ?
B20 B19 B18 59.89(19) . . ?
C64 B19 B11 58.90(15) . . ?
B15 B19 B11 59.97(18) . . ?
B20 B19 B11 108.5(2) . . ?
B18 B19 B11 107.4(2) . . ?
B19 B20 B18 60.32(18) . . ?
B19 B20 B16 107.5(3) . . ?
B18 B20 B16 107.5(2) . . ?
B19 B20 B15 59.51(19) . . ?
B18 B20 B15 107.4(2) . . ?
B16 B20 B15 59.7(2) . . ?
B19 B20 B17 107.4(2) . . ?
B18 B20 B17 59.33(18) . . ?
B16 B20 B17 59.89(19) . . ?
B15 B20 B17 107.1(2) . . ?
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 C10 1.384(4) . ?
C1 C2 1.388(3) . ?
C2 C3 1.406(3) . ?
C3 C4 1.398(3) . ?
C3 C14 1.506(3) . ?
C4 C11 1.391(3) . ?
C5 C6 1.376(4) . ?
C5 C12 1.395(4) . ?
C6 C7 1.393(4) . ?
C7 C8 1.394(4) . ?
C8 C13 1.374(4) . ?
C9 C13 1.522(4) . ?
C9 C10 1.522(3) . ?
C9 C22 1.540(4) . ?
C9 C23 1.545(4) . ?
C10 C11 1.407(3) . ?
C11 C12 1.466(3) . ?
C12 C13 1.411(3) . ?
C14 B2 1.691(4) . ?
C14 B1 1.715(4) . ?
C14 B3 1.722(4) . ?
C14 C15 1.734(3) . ?
C14 B4 1.742(4) . ?
C15 C16 1.501(3) . ?
C15 B5 1.692(4) . ?
C15 B9 1.718(4) . ?
C15 B1 1.727(4) . ?
C15 B4 1.732(4) . ?
C16 C17 1.382(4) . ?
C16 C21 1.397(4) . ?
C17 C18 1.387(4) . ?
C18 C19 1.376(4) . ?
C19 C20 1.377(4) . ?
C20 C21 1.384(4) . ?
B1 B5 1.767(4) . ?
B1 B6 1.767(4) . ?
B1 B2 1.769(4) . ?
B2 B6 1.770(5) . ?
B2 B3 1.782(5) . ?
B2 B7 1.795(4) . ?
B3 B7 1.757(4) . ?
B3 B8 1.764(4) . ?
B3 B4 1.770(4) . ?
B4 B8 1.764(4) . ?
B4 B9 1.764(4) . ?
B5 B6 1.766(5) . ?
B5 B9 1.775(4) . ?
B5 B10 1.789(4) . ?
B6 B7 1.785(5) . ?
B6 B10 1.787(5) . ?
B7 B10 1.759(5) . ?
B7 B8 1.767(4) . ?
B8 B10 1.774(5) . ?
B8 B9 1.782(4) . ?
B9 B10 1.770(4) . ?
C51 C60 1.376(3) . ?
C51 C52 1.382(3) . ?
C52 C53 1.398(3) . ?
C53 C54 1.385(3) . ?
C53 C64 1.503(3) . ?
C54 C61 1.385(3) . ?
C55 C56 1.376(4) . ?
C55 C62 1.384(4) . ?
C56 C57 1.376(4) . ?
C57 C58 1.383(4) . ?
C58 C63 1.383(4) . ?
C59 C63 1.513(4) . ?
C59 C60 1.515(3) . ?
C59 C72 1.550(4) . ?
C59 C73 1.552(4) . ?
C60 C61 1.394(3) . ?
C61 C62 1.459(3) . ?
C62 C63 1.398(4) . ?
C64 B19 1.711(4) . ?
C64 B14 1.711(4) . ?
C64 B18 1.714(4) . ?
C64 B11 1.723(4) . ?
C64 C65 1.735(3) . ?
C65 C66 1.523(3) . ?
C65 B12 1.705(4) . ?
C65 B13 1.711(4) . ?
C65 B11 1.722(4) . ?
C65 B14 1.727(4) . ?
C66 C67 1.385(3) . ?
C66 C71 1.390(3) . ?
C67 C68 1.392(4) . ?
C68 C69 1.373(4) . ?
C69 C70 1.363(4) . ?
C70 C71 1.396(4) . ?
B11 B12 1.771(4) . ?
B11 B15 1.775(4) . ?
B11 B19 1.790(4) . ?
B12 B13 1.764(4) . ?
B12 B15 1.791(5) . ?
B12 B16 1.797(5) . ?
B13 B14 1.764(4) . ?
B13 B17 1.783(5) . ?
B13 B16 1.790(5) . ?
B14 B17 1.767(4) . ?
B14 B18 1.771(4) . ?
B15 B19 1.761(4) . ?
B15 B16 1.768(5) . ?
B15 B20 1.783(5) . ?
B16 B20 1.771(5) . ?
B16 B17 1.774(5) . ?
B17 B18 1.758(5) . ?
B17 B20 1.784(5) . ?
B18 B20 1.768(5) . ?
B18 B19 1.775(5) . ?
B19 B20 1.766(5) . ?
