#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:30:12 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288759 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570341.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_1570341
loop_
_publ_author_name
'Turnbull, Douglas'
'Légaré, Marc-André'
_publ_section_title
;
 Rapid, iterative syntheses of unsymmetrical di- and triarylboranes from
 crystalline aryldifluoroboranes.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              14256
_journal_page_last               14261
_journal_paper_doi               10.1039/d3sc05071h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C31 H29 B'
_chemical_formula_sum            'C31 H29 B'
_chemical_formula_weight         412.400
_chemical_name_systematic
di-1-naphthyl(2,3,4,5,6-pentamethylphenyl)borane
_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_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-03 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.054(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0452(5)
_cell_length_b                   7.7356(2)
_cell_length_c                   17.4913(5)
_cell_measurement_reflns_used    5504
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      70.62
_cell_measurement_theta_min      2.50
_cell_volume                     2387.78(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9933
_diffrn_measured_fraction_theta_max 0.9910
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.9933
_diffrn_reflns_Laue_measured_fraction_max 0.9910
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29797
_diffrn_reflns_point_group_measured_fraction_full 0.9933
_diffrn_reflns_point_group_measured_fraction_max 0.9910
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         74.77
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1272 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.5513.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       plate
_exptl_crystal_F_000             882.419
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.3876
_refine_diff_density_min         -0.1798
_refine_diff_density_rms         0.0434
_refine_ls_d_res_high            0.7989
_refine_ls_d_res_low             17.6473
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9991
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1695P)²+0.0869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2623
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              -22
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                2935
_reflns_number_total             4858
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc05071h2.cif
_cod_data_source_block           5c_BPN2
_cod_depositor_comments
'Adding full bibliography for 1570333--1570346.cif.'
_cod_database_code               1570341
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20),
 C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C11(H11a,H11b,H11c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
C1 C 0.64562(13) 0.3396(3) 0.65354(13) 0.0714(6) Uani 1.000000 .
C2 C 0.62212(15) 0.2778(3) 0.57628(13) 0.0760(6) Uani 1.000000 .
C3 C 0.54507(15) 0.2693(3) 0.54188(14) 0.0792(7) Uani 1.000000 .
C4 C 0.49085(15) 0.3218(3) 0.58387(16) 0.0832(7) Uani 1.000000 .
C5 C 0.51374(14) 0.3860(3) 0.66018(16) 0.0798(7) Uani 1.000000 .
C6 C 0.59095(14) 0.3946(3) 0.69465(14) 0.0732(6) Uani 1.000000 .
C7 C 0.68097(16) 0.2196(4) 0.53196(15) 0.0953(9) Uani 1.000000 .
H7a H 0.6787(9) 0.2921(19) 0.4870(8) 0.1430(13) Uiso 1.000000 GR
H7b H 0.7304(2) 0.228(3) 0.5652(4) 0.1430(13) Uiso 1.000000 GR
H7c H 0.6713(8) 0.1020(10) 0.5155(12) 0.1430(13) Uiso 1.000000 GR
C8 C 0.5210(2) 0.2078(4) 0.45772(16) 0.1061(10) Uani 1.000000 .
H8a H 0.5649(2) 0.174(3) 0.4386(5) 0.1592(15) Uiso 1.000000 GR
H8b H 0.4873(12) 0.111(2) 0.4555(3) 0.1592(15) Uiso 1.000000 GR
H8c H 0.4955(13) 0.3000(12) 0.4260(3) 0.1592(15) Uiso 1.000000 GR
C9 C 0.40792(17) 0.3105(5) 0.5461(2) 0.1120(11) Uani 1.000000 .
H9a H 0.3786(2) 0.302(3) 0.5859(2) 0.1680(16) Uiso 1.000000 GR
H9b H 0.3931(4) 0.4121(16) 0.5151(12) 0.1680(16) Uiso 1.000000 GR
H9c H 0.3992(3) 0.2101(19) 0.5132(12) 0.1680(16) Uiso 1.000000 GR
C10 C 0.45649(16) 0.4487(5) 0.7060(2) 0.1088(10) Uani 1.000000 .
H10a H 0.4501(12) 0.3625(16) 0.7435(11) 0.1632(15) Uiso 1.000000 GR
H10b H 0.4742(8) 0.554(2) 0.7326(13) 0.1632(15) Uiso 1.000000 GR
H10c H 0.4088(5) 0.469(3) 0.6708(3) 0.1632(15) Uiso 1.000000 GR
C11 C 0.61546(17) 0.4673(4) 0.77618(16) 0.0953(9) Uani 1.000000 .
H11a H 0.6035(12) 0.3862(13) 0.81336(19) 0.1430(13) Uiso 1.000000 GR
H11b H 0.6691(3) 0.488(3) 0.7871(5) 0.1430(13) Uiso 1.000000 GR
H11c H 0.5893(10) 0.5741(16) 0.7799(4) 0.1430(13) Uiso 1.000000 GR
C12 C 0.78508(14) 0.4800(3) 0.66280(12) 0.0751(6) Uani 1.000000 .
C13 C 0.75355(18) 0.6380(4) 0.63622(15) 0.0898(8) Uani 1.000000 .
H13 H 0.70181(18) 0.6549(4) 0.63186(15) 0.1078(9) Uiso 1.000000 R
C14 C 0.7977(2) 0.7734(4) 0.61566(18) 0.1119(11) Uani 1.000000 .
H14 H 0.7757(2) 0.8797(4) 0.59975(18) 0.1342(13) Uiso 1.000000 R
C15 C 0.8737(2) 0.7470(5) 0.61933(19) 0.1124(11) Uani 1.000000 .
H15 H 0.9030(2) 0.8374(5) 0.60690(19) 0.1349(13) Uiso 1.000000 R
C16 C 0.90780(17) 0.5882(4) 0.64120(14) 0.0912(8) Uani 1.000000 .
C17 C 0.9850(2) 0.5602(6) 0.64173(19) 0.1155(12) Uani 1.000000 .
H17 H 1.0139(2) 0.6498(6) 0.62782(19) 0.1385(14) Uiso 1.000000 R
C18 C 1.01770(19) 0.4047(7) 0.6622(2) 0.1212(13) Uani 1.000000 .
H18 H 1.06875(19) 0.3882(7) 0.6622(2) 0.1455(16) Uiso 1.000000 R
C19 C 0.97539(16) 0.2703(5) 0.68321(16) 0.1040(10) Uani 1.000000 .
H19 H 0.99821(16) 0.1637(5) 0.69677(16) 0.1248(12) Uiso 1.000000 R
C20 C 0.90022(15) 0.2925(4) 0.68421(13) 0.0866(8) Uani 1.000000 .
H20 H 0.87270(15) 0.2007(4) 0.69846(13) 0.1039(9) Uiso 1.000000 R
C21 C 0.86410(14) 0.4522(4) 0.66398(11) 0.0761(7) Uani 1.000000 .
C22 C 0.75774(13) 0.2285(3) 0.76711(13) 0.0750(6) Uani 1.000000 .
C23 C 0.73088(15) 0.0596(3) 0.76371(16) 0.0835(7) Uani 1.000000 .
H23 H 0.69698(15) 0.0248(3) 0.71873(16) 0.1002(9) Uiso 1.000000 R
C24 C 0.75187(17) -0.0614(4) 0.8241(2) 0.0962(9) Uani 1.000000 .
H24 H 0.73389(17) -0.1743(4) 0.8182(2) 0.1154(10) Uiso 1.000000 R
C25 C 0.79950(17) -0.0096(4) 0.89198(19) 0.0991(9) Uani 1.000000 .
H25 H 0.81356(17) -0.0885(4) 0.93255(19) 0.1189(11) Uiso 1.000000 R
C26 C 0.82704(15) 0.1580(4) 0.90120(13) 0.0809(7) Uani 1.000000 .
C27 C 0.87729(19) 0.2142(5) 0.97108(15) 0.1042(10) Uani 1.000000 .
H27 H 0.89126(19) 0.1358(5) 1.01185(15) 0.1251(12) Uiso 1.000000 R
C28 C 0.9052(2) 0.3755(6) 0.98032(16) 0.1146(11) Uani 1.000000 .
H28 H 0.9379(2) 0.4077(6) 1.02653(16) 0.1375(13) Uiso 1.000000 R
C29 C 0.88445(19) 0.4932(5) 0.92001(15) 0.1031(9) Uani 1.000000 .
H29 H 0.90263(19) 0.6058(5) 0.92698(15) 0.1237(11) Uiso 1.000000 R
C30 C 0.83803(16) 0.4490(4) 0.85040(13) 0.0831(7) Uani 1.000000 .
H30 H 0.82569(16) 0.5310(4) 0.81092(13) 0.0998(8) Uiso 1.000000 R
C31 C 0.80853(14) 0.2781(4) 0.83810(13) 0.0774(7) Uani 1.000000 .
B1 B 0.73166(16) 0.3490(4) 0.69443(15) 0.0722(7) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00925 0.00394 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
C6 C1 C2 119.4(2) . . ?
B1 C1 C2 121.5(2) . . ?
B1 C1 C6 119.1(2) . . ?
C3 C2 C1 120.1(2) . . ?
C7 C2 C1 119.3(2) . . ?
C7 C2 C3 120.6(2) . . ?
C4 C3 C2 120.1(2) . . ?
C8 C3 C2 119.3(3) . . ?
C8 C3 C4 120.5(3) . . ?
C5 C4 C3 120.2(2) . . ?
C9 C4 C3 119.5(3) . . ?
C9 C4 C5 120.4(3) . . ?
C6 C5 C4 119.7(2) . . ?
C10 C5 C4 121.3(2) . . ?
C10 C5 C6 119.0(3) . . ?
C5 C6 C1 120.5(2) . . ?
C11 C6 C1 119.9(2) . . ?
C11 C6 C5 119.6(2) . . ?
H7a C7 C2 109.5 . . ?
H7b C7 C2 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C2 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H8a C8 C3 109.5 . . ?
H8b C8 C3 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C3 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 C4 109.5 . . ?
H9b C9 C4 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C4 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 C5 109.5 . . ?
H10b C10 C5 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C5 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11a C11 C6 109.5 . . ?
H11b C11 C6 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C6 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C21 C12 C13 118.2(2) . . ?
B1 C12 C13 116.5(2) . . ?
B1 C12 C21 125.2(2) . . ?
H13 C13 C12 119.10(16) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1(2) . . ?
H14 C14 C13 120.3(2) . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.3(2) . . ?
H15 C15 C14 119.2(2) . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15 119.21(19) . . ?
C17 C16 C15 121.2(3) . . ?
C21 C16 C15 119.4(3) . . ?
C21 C16 C17 119.4(3) . . ?
H17 C17 C16 119.5(2) . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.5(2) . . ?
H18 C18 C17 119.9(2) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9(2) . . ?
H19 C19 C18 119.6(2) . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6(2) . . ?
H20 C20 C19 119.5(2) . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.53(15) . . ?
C16 C21 C12 119.5(3) . . ?
C20 C21 C12 122.7(2) . . ?
C20 C21 C16 117.7(3) . . ?
C31 C22 C23 116.3(2) . . ?
B1 C22 C23 118.7(2) . . ?
B1 C22 C31 125.0(2) . . ?
H23 C23 C22 118.05(15) . . ?
C24 C23 C22 123.9(3) . . ?
C24 C23 H23 118.05(18) . . ?
H24 C24 C23 120.70(19) . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 H24 120.70(18) . . ?
H25 C25 C24 119.39(18) . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.39(17) . . ?
C27 C26 C25 122.2(3) . . ?
C31 C26 C25 119.9(3) . . ?
C31 C26 C27 117.8(3) . . ?
H27 C27 C26 118.63(19) . . ?
C28 C27 C26 122.7(3) . . ?
C28 C27 H27 118.63(18) . . ?
H28 C28 C27 120.51(18) . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 H28 120.5(2) . . ?
H29 C29 C28 119.0(2) . . ?
C30 C29 C28 122.1(3) . . ?
C30 C29 H29 118.96(19) . . ?
H30 C30 C29 119.80(19) . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.80(14) . . ?
C26 C31 C22 120.0(3) . . ?
C30 C31 C22 122.0(2) . . ?
C30 C31 C26 117.9(2) . . ?
C12 B1 C1 119.3(2) . . ?
C22 B1 C1 116.3(2) . . ?
C22 B1 C12 124.4(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 C2 1.413(3) . ?
C1 C6 1.403(3) . ?
C1 B1 1.570(4) . ?
C2 C3 1.396(3) . ?
C2 C7 1.508(3) . ?
C3 C4 1.401(4) . ?
C3 C8 1.521(4) . ?
C4 C5 1.403(4) . ?
C4 C9 1.507(4) . ?
C5 C6 1.399(3) . ?
C5 C10 1.513(4) . ?
C6 C11 1.511(3) . ?
C7 H7a 0.9600 . ?
C7 H7b 0.9600 . ?
C7 H7c 0.9600 . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C12 C13 1.386(4) . ?
C12 C21 1.438(3) . ?
C12 B1 1.577(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.408(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(5) . ?
C16 C17 1.407(5) . ?
C16 C21 1.420(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.355(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.407(4) . ?
C22 C23 1.391(4) . ?
C22 C31 1.433(4) . ?
C22 B1 1.567(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.403(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C26 C27 1.429(4) . ?
C26 C31 1.428(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.342(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.369(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.424(4) . ?
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 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 C8 178.1(2) . . . . ?
C1 C6 C5 C4 0.0(3) . . . . ?
C1 C6 C5 C10 -179.2(3) . . . . ?
C1 B1 C12 C13 36.5(3) . . . . ?
C1 B1 C12 C21 -147.5(2) . . . . ?
C1 B1 C22 C23 42.6(2) . . . . ?
C1 B1 C22 C31 -138.0(2) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C2 C3 C4 C9 -179.5(3) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C3 C4 C5 C10 178.1(3) . . . . ?
C4 C5 C6 C11 178.7(2) . . . . ?
C12 C13 C14 C15 2.3(3) . . . . ?
C12 C21 C16 C15 1.0(3) . . . . ?
C12 C21 C16 C17 -179.4(2) . . . . ?
C12 C21 C20 C19 178.8(2) . . . . ?
C12 B1 C22 C23 -139.6(2) . . . . ?
C12 B1 C22 C31 39.8(3) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C14 C15 C16 C17 177.4(3) . . . . ?
C14 C15 C16 C21 -3.1(4) . . . . ?
C15 C16 C17 C18 -179.3(3) . . . . ?
C15 C16 C21 C20 178.8(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C16 C21 C20 C19 1.1(3) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C22 C23 C24 C25 2.5(3) . . . . ?
C22 C31 C26 C25 3.9(3) . . . . ?
C22 C31 C26 C27 -179.3(2) . . . . ?
C22 C31 C30 C29 177.8(3) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C27 -179.4(3) . . . . ?
C24 C25 C26 C31 -2.7(3) . . . . ?
C25 C26 C27 C28 179.1(3) . . . . ?
C25 C26 C31 C30 179.9(2) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C26 C31 C30 C29 1.9(3) . . . . ?
C27 C28 C29 C30 -1.8(4) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
