#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:02:04 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284223 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568566.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_1568566
loop_
_publ_author_name
'Prey, Sven E.'
'Gilmer, Jannik'
'Teichmann, Samira V.'
'Čaić, Luis'
'Wenisch, Mischa'
'Bolte, Michael'
'Virovets, Alexander'
'Lerner, Hans-Wolfram'
'Fantuzzi, Felipe'
'Wagner, Matthias'
_publ_section_title
;
 Synthesis, bridgehead functionalization, and photoisomerization of
 9,10-diboratatriptycene dianions.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              5316
_journal_page_last               5322
_journal_paper_doi               10.1039/d3sc00555k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C42 H60 B2 K2 O6'
_chemical_formula_sum            'C42 H60 B2 K2 O6'
_chemical_formula_weight         760.72
_chemical_properties_physical    Moisture-sensitive
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-25 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                102.796(5)
_cell_angle_beta                 97.883(5)
_cell_angle_gamma                112.732(5)
_cell_formula_units_Z            1
_cell_length_a                   9.5281(6)
_cell_length_b                   11.0226(7)
_cell_length_c                   11.2386(7)
_cell_measurement_reflns_used    14112
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      3.1
_cell_volume                     1028.54(13)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14112
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.702
_diffrn_reflns_theta_min         3.243
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0468
_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)+(0.0335P)²+1.0675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3447
_reflns_number_total             3854
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00555k3.cif
_cod_data_source_block           wa3243
_cod_depositor_comments
'Adding full bibliography for 1568566--1568570.cif.'
_cod_original_cell_volume        1028.54(12)
_cod_database_code               1568566
_shelx_shelxl_version_number     2018/3
_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   0.861
_shelx_estimated_absorpt_t_max   0.955
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
K1 K 0.60926(6) 0.69775(5) 0.88645(4) 0.02290(14) Uani 1 1 d . . . . .
B1 B 0.3489(3) 0.4219(2) 0.8936(2) 0.0173(5) Uani 1 1 d . . . . .
C1 C 0.4967(2) 0.4001(2) 0.88443(19) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.6418(2) 0.4747(2) 0.98630(19) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.7742(2) 0.4485(2) 0.96527(19) 0.0192(4) Uani 1 1 d . . . . .
H3 H 0.868862 0.495167 1.029948 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7716(3) 0.3603(2) 0.8575(2) 0.0222(4) Uani 1 1 d . . . . .
H4 H 0.862799 0.347245 0.848129 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6319(3) 0.2885(2) 0.7598(2) 0.0220(4) Uani 1 1 d . . . . .
H5 H 0.628583 0.226510 0.684598 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5015(2) 0.3090(2) 0.77442(19) 0.0194(4) Uani 1 1 d . . . . .
H6 H 0.409131 0.259829 0.707608 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1915(2) 0.3396(2) 0.78049(19) 0.0176(4) Uani 1 1 d . . . . .
C12 C 0.1363(2) 0.4065(2) 0.70451(19) 0.0207(4) Uani 1 1 d . . . . .
C13 C 0.0029(3) 0.3343(2) 0.6050(2) 0.0247(5) Uani 1 1 d . . . . .
H13 H -0.031848 0.383720 0.558139 0.030 Uiso 1 1 calc R U . . .
C14 C -0.0811(3) 0.1919(2) 0.5720(2) 0.0278(5) Uani 1 1 d . . . . .
C15 C -0.0282(3) 0.1247(2) 0.6449(2) 0.0271(5) Uani 1 1 d . . . . .
H15 H -0.083012 0.027263 0.624261 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1025(2) 0.1945(2) 0.7475(2) 0.0215(4) Uani 1 1 d . . . . .
C17 C 0.2276(3) 0.5597(2) 0.7262(2) 0.0280(5) Uani 1 1 d . . . . .
H17A H 0.168398 0.590803 0.671481 0.042 Uiso 1 1 calc R U . . .
H17B H 0.329583 0.577979 0.706692 0.042 Uiso 1 1 calc R U . . .
H17C H 0.243778 0.609603 0.814438 0.042 Uiso 1 1 calc R U . . .
C18 C -0.2238(3) 0.1132(3) 0.4617(2) 0.0423(7) Uani 1 1 d . . . . .
H18A H -0.230543 0.021510 0.423405 0.063 Uiso 1 1 calc R U . . .
H18B H -0.214702 0.163405 0.399147 0.063 Uiso 1 1 calc R U . . .
H18C H -0.318617 0.103674 0.491136 0.063 Uiso 1 1 calc R U . . .
C19 C 0.1452(3) 0.1112(2) 0.8234(2) 0.0283(5) Uani 1 1 d . . . . .
H19A H 0.078506 0.012759 0.781749 0.042 Uiso 1 1 calc R U . . .
H19B H 0.129223 0.136983 0.907978 0.042 Uiso 1 1 calc R U . . .
H19C H 0.255615 0.129664 0.829869 0.042 Uiso 1 1 calc R U . . .
O21 O 0.8931(2) 0.76150(18) 0.81328(17) 0.0372(4) Uani 1 1 d . . . . .
O22 O 0.6094(2) 0.66921(18) 0.63220(15) 0.0328(4) Uani 1 1 d . . . . .
C21 C 1.0251(3) 0.7749(4) 0.9001(3) 0.0537(8) Uani 1 1 d . . . . .
H21A H 1.052707 0.852105 0.975684 0.081 Uiso 1 1 calc R U . . .
H21B H 0.999658 0.689630 0.923322 0.081 Uiso 1 1 calc R U . . .
H21C H 1.114202 0.792267 0.861283 0.081 Uiso 1 1 calc R U . . .
C22 C 0.8459(4) 0.6513(3) 0.7008(3) 0.0453(7) Uani 1 1 d . . . . .
H22A H 0.784602 0.562642 0.715561 0.054 Uiso 1 1 calc R U . . .
H22B H 0.939723 0.647479 0.674899 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7479(3) 0.6730(3) 0.5992(3) 0.0435(7) Uani 1 1 d . . . . .
H23A H 0.808053 0.763257 0.586880 0.052 Uiso 1 1 calc R U . . .
H23B H 0.721040 0.600037 0.519039 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5174(4) 0.6940(3) 0.5370(3) 0.0492(8) Uani 1 1 d . . . . .
H24A H 0.421324 0.691186 0.560900 0.074 Uiso 1 1 calc R U . . .
H24B H 0.578172 0.784947 0.528240 0.074 Uiso 1 1 calc R U . . .
H24C H 0.489736 0.622928 0.456676 0.074 Uiso 1 1 calc R U . . .
O31 O 0.6105(2) 0.94744(17) 0.89971(17) 0.0349(4) Uani 1 1 d . . . . .
C31 C 0.6793(4) 0.9916(3) 0.8032(3) 0.0409(6) Uani 1 1 d . . . . .
H31A H 0.736331 0.937871 0.774753 0.061 Uiso 1 1 calc R U . . .
H31B H 0.596649 0.977635 0.732217 0.061 Uiso 1 1 calc R U . . .
H31C H 0.752341 1.089638 0.836239 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5258(3) 1.0217(3) 0.9451(3) 0.0350(6) Uani 1 1 d . . . . .
H32A H 0.433425 1.000840 0.878107 0.042 Uiso 1 1 calc R U . . .
H32B H 0.593656 1.122110 0.971543 0.042 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O31 K1 O22 86.50(5) . . ?
O31 K1 O21 94.60(5) . . ?
O22 K1 O21 60.25(5) . . ?
O31 K1 C2 156.48(6) . . ?
O22 K1 C2 116.28(5) . . ?
O21 K1 C2 92.23(5) . . ?
O31 K1 C1 160.35(6) . . ?
O22 K1 C1 100.39(5) . . ?
O21 K1 C1 104.82(5) . . ?
C2 K1 C1 28.19(5) . . ?
O31 K1 B1 127.73(6) . 2_667 ?
O22 K1 B1 144.89(6) . 2_667 ?
O21 K1 B1 104.03(6) . 2_667 ?
C2 K1 B1 28.91(6) . 2_667 ?
C1 K1 B1 50.52(6) . 2_667 ?
O31 K1 B1 131.58(6) . . ?
O22 K1 B1 106.37(6) . . ?
O21 K1 B1 132.66(6) . . ?
C2 K1 B1 50.60(6) . . ?
C1 K1 B1 28.80(6) . . ?
B1 K1 B1 59.21(8) 2_667 . ?
O31 K1 C1 110.77(5) . 2_667 ?
O22 K1 C1 155.57(6) . 2_667 ?
O21 K1 C1 131.62(5) . 2_667 ?
C2 K1 C1 49.98(5) . 2_667 ?
C1 K1 C1 57.80(7) . 2_667 ?
B1 K1 C1 28.36(6) 2_667 2_667 ?
B1 K1 C1 49.28(6) . 2_667 ?
O31 K1 C2 112.24(5) . 2_667 ?
O22 K1 C2 131.01(5) . 2_667 ?
O21 K1 C2 150.30(5) . 2_667 ?
C2 K1 C2 58.09(7) . 2_667 ?
C1 K1 C2 49.80(5) . 2_667 ?
B1 K1 C2 49.58(6) 2_667 2_667 ?
B1 K1 C2 28.15(6) . 2_667 ?
C1 K1 C2 26.98(5) 2_667 2_667 ?
O31 K1 C22 108.05(6) . . ?
O22 K1 C22 44.01(6) . . ?
O21 K1 C22 24.39(6) . . ?
C2 K1 C22 86.88(6) . . ?
C1 K1 C22 89.22(6) . . ?
B1 K1 C22 108.57(7) 2_667 . ?
B1 K1 C22 113.34(7) . . ?
C1 K1 C22 135.98(6) 2_667 . ?
C2 K1 C22 139.00(6) 2_667 . ?
O31 K1 C19 79.40(6) . 2_667 ?
O22 K1 C19 139.07(6) . 2_667 ?
O21 K1 C19 82.67(6) . 2_667 ?
C2 K1 C19 79.19(5) . 2_667 ?
C1 K1 C19 105.69(6) . 2_667 ?
B1 K1 C19 55.92(6) 2_667 2_667 ?
B1 K1 C19 111.75(6) . 2_667 ?
C1 K1 C19 63.64(6) 2_667 2_667 ?
C2 K1 C19 89.76(6) 2_667 2_667 ?
C22 K1 C19 104.98(7) . 2_667 ?
C2 B1 C1 116.98(18) 2_667 . ?
C2 B1 C11 121.99(18) 2_667 . ?
C1 B1 C11 121.02(18) . . ?
C2 B1 K1 72.73(11) 2_667 2_667 ?
C1 B1 K1 77.69(11) . 2_667 ?
C11 B1 K1 119.53(13) . 2_667 ?
C2 B1 K1 77.49(11) 2_667 . ?
C1 B1 K1 72.17(11) . . ?
C11 B1 K1 119.67(13) . . ?
K1 B1 K1 120.79(7) 2_667 . ?
C6 C1 C2 116.81(18) . . ?
C6 C1 B1 121.27(19) . . ?
C2 C1 B1 121.89(18) . . ?
C6 C1 K1 115.06(13) . . ?
C2 C1 K1 75.67(11) . . ?
B1 C1 K1 79.03(11) . . ?
C6 C1 K1 122.70(13) . 2_667 ?
C2 C1 K1 77.07(11) . 2_667 ?
B1 C1 K1 73.94(11) . 2_667 ?
K1 C1 K1 122.20(6) . 2_667 ?
C3 C2 C1 116.77(18) . . ?
C3 C2 B1 122.08(18) . 2_667 ?
C1 C2 B1 121.12(18) . 2_667 ?
C3 C2 K1 114.91(13) . . ?
C1 C2 K1 76.14(10) . . ?
B1 C2 K1 78.36(11) 2_667 . ?
C3 C2 K1 123.10(13) . 2_667 ?
C1 C2 K1 75.96(11) . 2_667 ?
B1 C2 K1 74.36(11) 2_667 2_667 ?
K1 C2 K1 121.91(6) . 2_667 ?
C4 C3 C2 123.65(19) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 119.50(19) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.57(19) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 123.7(2) . . ?
C5 C6 H6 118.1 . . ?
C1 C6 H6 118.1 . . ?
C12 C11 C16 115.57(19) . . ?
C12 C11 B1 122.14(18) . . ?
C16 C11 B1 122.26(18) . . ?
C13 C12 C11 121.8(2) . . ?
C13 C12 C17 118.01(19) . . ?
C11 C12 C17 120.09(19) . . ?
C14 C13 C12 122.0(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 116.9(2) . . ?
C15 C14 C18 121.2(2) . . ?
C13 C14 C18 121.8(2) . . ?
C14 C15 C16 122.5(2) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C11 121.2(2) . . ?
C15 C16 C19 117.8(2) . . ?
C11 C16 C19 120.99(19) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 O21 C22 112.8(2) . . ?
C21 O21 K1 117.88(17) . . ?
C22 O21 K1 100.91(15) . . ?
C23 O22 C24 110.1(2) . . ?
C23 O22 K1 115.94(15) . . ?
C24 O22 K1 130.76(17) . . ?
O21 C21 H21A 109.5 . . ?
O21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O21 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O21 C22 C23 109.3(2) . . ?
O21 C22 K1 54.70(12) . . ?
C23 C22 K1 88.05(16) . . ?
O21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
K1 C22 H22A 71.2 . . ?
O21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
K1 C22 H22B 160.5 . . ?
H22A C22 H22B 108.3 . . ?
O22 C23 C22 109.9(2) . . ?
O22 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
O22 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O22 C24 H24A 109.5 . . ?
O22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 O31 C31 112.20(18) . . ?
C32 O31 K1 137.56(14) . . ?
C31 O31 K1 106.82(13) . . ?
O31 C31 H31A 109.5 . . ?
O31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O31 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O31 C32 C32 107.6(2) . 2_677 ?
O31 C32 H32A 110.2 . . ?
C32 C32 H32A 110.2 2_677 . ?
O31 C32 H32B 110.2 . . ?
C32 C32 H32B 110.2 2_677 . ?
H32A C32 H32B 108.5 . . ?
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
K1 O31 2.7184(16) . ?
K1 O22 2.8048(16) . ?
K1 O21 2.8075(18) . ?
K1 C2 3.0198(19) . ?
K1 C1 3.026(2) . ?
K1 B1 3.097(2) 2_667 ?
K1 B1 3.120(2) . ?
K1 C1 3.149(2) 2_667 ?
K1 C2 3.164(2) 2_667 ?
K1 C22 3.378(3) . ?
K1 C19 3.406(2) 2_667 ?
B1 C2 1.529(3) 2_667 ?
B1 C1 1.531(3) . ?
B1 C11 1.613(3) . ?
C1 C6 1.428(3) . ?
C1 C2 1.472(3) . ?
C2 C3 1.436(3) . ?
C3 C4 1.365(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C12 1.417(3) . ?
C11 C16 1.420(3) . ?
C12 C13 1.391(3) . ?
C12 C17 1.514(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 C18 1.512(3) . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 C19 1.510(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O21 C21 1.418(3) . ?
O21 C22 1.420(3) . ?
O22 C23 1.407(3) . ?
O22 C24 1.430(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.495(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O31 C32 1.421(3) . ?
O31 C31 1.423(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C32 1.496(5) 2_677 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
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
C2 B1 C1 C6 -178.00(18) 2_667 . . . ?
C11 B1 C1 C6 1.6(3) . . . . ?
K1 B1 C1 C6 118.88(18) 2_667 . . . ?
K1 B1 C1 C6 -112.77(18) . . . . ?
C2 B1 C1 C2 0.1(3) 2_667 . . . ?
C11 B1 C1 C2 179.74(17) . . . . ?
K1 B1 C1 C2 -63.04(17) 2_667 . . . ?
K1 B1 C1 C2 65.32(16) . . . . ?
C2 B1 C1 K1 -65.23(16) 2_667 . . . ?
C11 B1 C1 K1 114.42(17) . . . . ?
K1 B1 C1 K1 -128.36(5) 2_667 . . . ?
C2 B1 C1 K1 63.13(16) 2_667 . . 2_667 ?
C11 B1 C1 K1 -117.23(18) . . . 2_667 ?
K1 B1 C1 K1 128.36(5) . . . 2_667 ?
C6 C1 C2 C3 0.0(3) . . . . ?
B1 C1 C2 C3 -178.21(18) . . . . ?
K1 C1 C2 C3 -111.19(16) . . . . ?
K1 C1 C2 C3 120.29(16) 2_667 . . . ?
C6 C1 C2 B1 178.07(18) . . . 2_667 ?
B1 C1 C2 B1 -0.1(3) . . . 2_667 ?
K1 C1 C2 B1 66.93(16) . . . 2_667 ?
K1 C1 C2 B1 -61.60(16) 2_667 . . 2_667 ?
C6 C1 C2 K1 111.14(16) . . . . ?
B1 C1 C2 K1 -67.03(17) . . . . ?
K1 C1 C2 K1 -128.53(5) 2_667 . . . ?
C6 C1 C2 K1 -120.33(16) . . . 2_667 ?
B1 C1 C2 K1 61.50(17) . . . 2_667 ?
K1 C1 C2 K1 128.53(5) . . . 2_667 ?
C1 C2 C3 C4 0.3(3) . . . . ?
B1 C2 C3 C4 -177.79(19) 2_667 . . . ?
K1 C2 C3 C4 -86.2(2) . . . . ?
K1 C2 C3 C4 90.6(2) 2_667 . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
B1 C1 C6 C5 178.13(19) . . . . ?
K1 C1 C6 C5 85.9(2) . . . . ?
K1 C1 C6 C5 -91.6(2) 2_667 . . . ?
C2 B1 C11 C12 68.8(3) 2_667 . . . ?
C1 B1 C11 C12 -110.8(2) . . . . ?
K1 B1 C11 C12 156.08(15) 2_667 . . . ?
K1 B1 C11 C12 -24.7(2) . . . . ?
C2 B1 C11 C16 -113.6(2) 2_667 . . . ?
C1 B1 C11 C16 66.8(3) . . . . ?
K1 B1 C11 C16 -26.4(2) 2_667 . . . ?
K1 B1 C11 C16 152.84(15) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
B1 C11 C12 C13 178.20(19) . . . . ?
C16 C11 C12 C17 -176.32(19) . . . . ?
B1 C11 C12 C17 1.4(3) . . . . ?
C11 C12 C13 C14 -2.0(3) . . . . ?
C17 C12 C13 C14 174.9(2) . . . . ?
C12 C13 C14 C15 1.5(3) . . . . ?
C12 C13 C14 C18 -178.4(2) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C18 C14 C15 C16 -179.7(2) . . . . ?
C14 C15 C16 C11 -1.8(3) . . . . ?
C14 C15 C16 C19 177.4(2) . . . . ?
C12 C11 C16 C15 1.3(3) . . . . ?
B1 C11 C16 C15 -176.38(19) . . . . ?
C12 C11 C16 C19 -177.90(19) . . . . ?
B1 C11 C16 C19 4.4(3) . . . . ?
C21 O21 C22 C23 -160.3(2) . . . . ?
K1 O21 C22 C23 73.0(2) . . . . ?
C21 O21 C22 K1 126.7(2) . . . . ?
C24 O22 C23 C22 178.3(2) . . . . ?
K1 O22 C23 C22 16.2(3) . . . . ?
O21 C22 C23 O22 -63.4(3) . . . . ?
K1 C22 C23 O22 -12.0(2) . . . . ?
C31 O31 C32 C32 -173.8(3) . . . 2_677 ?
K1 O31 C32 C32 30.7(4) . . . 2_677 ?
