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#$Date: 2024-08-04 04:57:08 +0300 (Sun, 04 Aug 2024) $
#$Revision: 293664 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/34/7133445.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_7133445
loop_
_publ_author_name
'Sun, Fei'
'Zheng, Yiyi'
'Wu, Mingxia'
'Ji, Hongsen'
'Jiang, Zhongyao'
'Liu, Chenglin'
'Wu, Xin-Xing'
_publ_section_title
;
 Three-component cascade carbopalladation/Heck cyclization/borylation:
 facile access to boryl-functionalized indenes.
;
_journal_issue                   62
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8075
_journal_page_last               8078
_journal_paper_doi               10.1039/d4cc02591a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C31 H29 B F6 O2'
_chemical_formula_weight         558.35
_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_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-04 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                107.837(10)
_cell_angle_beta                 95.839(10)
_cell_angle_gamma                96.840(7)
_cell_formula_units_Z            2
_cell_length_a                   8.649(7)
_cell_length_b                   13.234(7)
_cell_length_c                   13.312(8)
_cell_measurement_reflns_used    2702
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.015
_cell_measurement_theta_min      2.397
_cell_volume                     1424.7(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7328
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.637
_exptl_absorpt_coefficient_mu    0.106
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.1046
_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)+(0.0100P)²+7.7527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2353
_refine_ls_wR_factor_ref         0.2669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3146
_reflns_number_total             4947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02591a2.cif
_cod_data_source_block           9
_cod_database_code               7133445
_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.
;
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
B1 B 0.0417(7) 0.8784(5) 0.1817(6) 0.0453(15) Uani 1 1 d . . . . .
C1 C 0.5779(9) 0.4101(6) 0.2544(9) 0.089(3) Uani 1 1 d . . . . .
C2 C 0.5264(7) 0.5162(5) 0.2747(7) 0.0613(18) Uani 1 1 d . . . . .
C3 C 0.5045(8) 0.5555(5) 0.1909(6) 0.0686(19) Uani 1 1 d . . . . .
H3 H 0.518691 0.514626 0.122940 0.082 Uiso 1 1 calc R U . . .
C4 C 0.4612(8) 0.6566(5) 0.2082(6) 0.0615(17) Uani 1 1 d . . . . .
H4 H 0.446812 0.683114 0.151361 0.074 Uiso 1 1 calc R U . . .
C5 C 0.4392(6) 0.7178(4) 0.3081(5) 0.0460(13) Uani 1 1 d . . . . .
C6 C 0.4642(7) 0.6775(5) 0.3915(5) 0.0538(15) Uani 1 1 d . . . . .
H6 H 0.451719 0.718179 0.459885 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5075(7) 0.5771(5) 0.3740(6) 0.0649(18) Uani 1 1 d . . . . .
H7 H 0.523985 0.550859 0.430834 0.078 Uiso 1 1 calc R U . . .
C8 C -0.1074(8) 0.6378(6) 0.5949(6) 0.0651(18) Uani 1 1 d . . . . .
C9 C -0.0097(7) 0.6939(5) 0.5371(5) 0.0490(14) Uani 1 1 d . . . . .
C10 C 0.1071(7) 0.7783(5) 0.5932(5) 0.0581(16) Uani 1 1 d . . . . .
H10 H 0.126190 0.798700 0.667252 0.070 Uiso 1 1 calc R U . . .
C11 C 0.1953(7) 0.8324(5) 0.5403(5) 0.0551(15) Uani 1 1 d . . . . .
H11 H 0.273498 0.889514 0.579267 0.066 Uiso 1 1 calc R U . . .
C12 C 0.1708(6) 0.8039(4) 0.4305(4) 0.0415(12) Uani 1 1 d . . . . .
C13 C 0.0528(7) 0.7190(5) 0.3756(5) 0.0601(17) Uani 1 1 d . . . . .
H13 H 0.033627 0.697609 0.301528 0.072 Uiso 1 1 calc R U . . .
C14 C -0.0366(8) 0.6656(5) 0.4289(6) 0.0640(18) Uani 1 1 d . . . . .
H14 H -0.116540 0.609480 0.390510 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3867(6) 0.8239(4) 0.3234(4) 0.0427(13) Uani 1 1 d . . . . .
C16 C 0.2688(6) 0.8598(4) 0.3735(5) 0.0434(13) Uani 1 1 d . . . . .
C17 C 0.2400(6) 0.9677(4) 0.3618(4) 0.0425(13) Uani 1 1 d . . . . .
C18 C 0.2571(7) 1.0567(4) 0.4694(5) 0.0562(16) Uani 1 1 d . . . . .
H18A H 0.358237 1.061724 0.509309 0.084 Uiso 1 1 calc R U . . .
H18B H 0.175852 1.040112 0.508496 0.084 Uiso 1 1 calc R U . . .
H18C H 0.248060 1.123950 0.457743 0.084 Uiso 1 1 calc R U . . .
C19 C 0.0736(6) 0.9561(4) 0.2995(5) 0.0492(14) Uani 1 1 d . . . . .
H19A H 0.055503 1.026846 0.298795 0.059 Uiso 1 1 calc R U . . .
H19B H -0.003248 0.931469 0.338531 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3660(6) 0.9874(4) 0.2965(4) 0.0442(13) Uani 1 1 d . . . . .
C21 C 0.4531(6) 0.9028(4) 0.2745(5) 0.0459(13) Uani 1 1 d . . . . .
C22 C 0.5784(7) 0.9062(5) 0.2190(5) 0.0589(16) Uani 1 1 d . . . . .
H22 H 0.639460 0.851610 0.206667 0.071 Uiso 1 1 calc R U . . .
C23 C 0.6123(8) 0.9918(5) 0.1816(6) 0.0686(19) Uani 1 1 d . . . . .
H23 H 0.695442 0.993928 0.142770 0.082 Uiso 1 1 calc R U . . .
C24 C 0.5246(8) 1.0736(5) 0.2012(6) 0.0666(18) Uani 1 1 d . . . . .
H24 H 0.547639 1.129962 0.174499 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4024(7) 1.0731(5) 0.2602(5) 0.0547(15) Uani 1 1 d . . . . .
H25 H 0.345289 1.129898 0.275331 0.066 Uiso 1 1 calc R U . . .
C26 C -0.1797(14) 0.6764(10) 0.0315(10) 0.174(6) Uani 1 1 d . U . . .
H26A H -0.245933 0.730903 0.041251 0.261 Uiso 1 1 calc R U . . .
H26B H -0.185735 0.644287 0.086848 0.261 Uiso 1 1 calc R U . . .
H26C H -0.214177 0.622263 -0.036710 0.261 Uiso 1 1 calc R U . . .
C27 C 0.0951(10) 0.6450(6) -0.0129(7) 0.093(3) Uani 1 1 d . . . . .
H27A H 0.054954 0.614215 -0.087505 0.139 Uiso 1 1 calc R U . . .
H27B H 0.082167 0.590525 0.020798 0.139 Uiso 1 1 calc R U . . .
H27C H 0.204838 0.673404 -0.004190 0.139 Uiso 1 1 calc R U . . .
C28 C -0.1418(14) 0.8225(8) -0.0772(7) 0.141(5) Uani 1 1 d . . . . .
H28A H -0.157780 0.756285 -0.135486 0.211 Uiso 1 1 calc R U . . .
H28B H -0.109088 0.881292 -0.102174 0.211 Uiso 1 1 calc R U . . .
H28C H -0.238459 0.832271 -0.048485 0.211 Uiso 1 1 calc R U . . .
C29 C 0.1646(15) 0.8455(10) -0.0326(9) 0.174(6) Uani 1 1 d . . . . .
H29A H 0.241582 0.822177 0.008913 0.261 Uiso 1 1 calc R U . . .
H29B H 0.191894 0.921237 -0.019818 0.261 Uiso 1 1 calc R U . . .
H29C H 0.161980 0.807391 -0.106938 0.261 Uiso 1 1 calc R U . . .
C30 C 0.0081(12) 0.7322(7) 0.0367(7) 0.105(3) Uani 1 1 d . U . . .
C31 C -0.0224(15) 0.8189(8) 0.0045(7) 0.126(5) Uani 1 1 d . . . . .
F1 F 0.5042(10) 0.3386(4) 0.1775(8) 0.234(5) Uani 1 1 d . U . . .
F2 F 0.5620(12) 0.3705(6) 0.3335(9) 0.219(5) Uani 1 1 d . . . . .
F3 F 0.7203(6) 0.4093(4) 0.2505(6) 0.146(3) Uani 1 1 d . . . . .
F4 F -0.0313(6) 0.6275(5) 0.6799(4) 0.117(2) Uani 1 1 d . . . . .
F5 F -0.1734(6) 0.5382(4) 0.5346(4) 0.1078(17) Uani 1 1 d . . . . .
F6 F -0.2280(6) 0.6849(4) 0.6247(5) 0.121(2) Uani 1 1 d . . . . .
O3 O -0.0276(7) 0.9044(4) 0.1030(4) 0.098(2) Uani 1 1 d . . . . .
O4 O 0.0779(8) 0.7800(4) 0.1484(4) 0.110(2) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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
O3 B1 O4 111.7(6) . . ?
O3 B1 C19 122.5(5) . . ?
O4 B1 C19 125.8(6) . . ?
F1 C1 F3 108.5(10) . . ?
F1 C1 F2 102.7(8) . . ?
F3 C1 F2 99.8(8) . . ?
F1 C1 C2 115.6(8) . . ?
F3 C1 C2 115.8(6) . . ?
F2 C1 C2 112.6(9) . . ?
C7 C2 C3 119.7(6) . . ?
C7 C2 C1 121.9(8) . . ?
C3 C2 C1 118.3(8) . . ?
C2 C3 C4 119.7(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.5(5) . . ?
C4 C5 C15 119.7(5) . . ?
C6 C5 C15 121.8(5) . . ?
C5 C6 C7 120.4(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.8(7) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
F4 C8 F6 106.8(7) . . ?
F4 C8 F5 105.6(6) . . ?
F6 C8 F5 103.6(6) . . ?
F4 C8 C9 114.4(6) . . ?
F6 C8 C9 112.8(6) . . ?
F5 C8 C9 112.7(6) . . ?
C14 C9 C10 119.1(6) . . ?
C14 C9 C8 121.0(6) . . ?
C10 C9 C8 119.9(6) . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.5(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 117.4(5) . . ?
C11 C12 C16 121.5(5) . . ?
C13 C12 C16 121.1(5) . . ?
C14 C13 C12 121.0(6) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C9 C14 C13 120.8(6) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C21 109.4(5) . . ?
C16 C15 C5 127.2(5) . . ?
C21 C15 C5 123.2(5) . . ?
C15 C16 C12 126.1(5) . . ?
C15 C16 C17 111.5(5) . . ?
C12 C16 C17 122.3(5) . . ?
C20 C17 C16 101.2(4) . . ?
C20 C17 C18 112.4(5) . . ?
C16 C17 C18 112.6(5) . . ?
C20 C17 C19 110.9(5) . . ?
C16 C17 C19 110.2(4) . . ?
C18 C17 C19 109.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 B1 116.6(5) . . ?
C17 C19 H19A 108.2 . . ?
B1 C19 H19A 108.2 . . ?
C17 C19 H19B 108.2 . . ?
B1 C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
C25 C20 C21 120.2(5) . . ?
C25 C20 C17 129.5(5) . . ?
C21 C20 C17 110.3(5) . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 C15 132.3(5) . . ?
C20 C21 C15 107.6(5) . . ?
C21 C22 C23 119.2(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.7(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 119.1(6) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C30 C26 H26A 109.5 . . ?
C30 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C30 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 H28A 109.5 . . ?
C31 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C31 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 H29A 109.5 . . ?
C31 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C31 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 O4 104.6(7) . . ?
C31 C30 C27 128.9(10) . . ?
O4 C30 C27 107.6(7) . . ?
C31 C30 C26 98.3(9) . . ?
O4 C30 C26 108.4(9) . . ?
C27 C30 C26 107.7(8) . . ?
C30 C31 C28 128.9(10) . . ?
C30 C31 O3 104.6(7) . . ?
C28 C31 O3 109.4(7) . . ?
C30 C31 C29 96.0(9) . . ?
C28 C31 C29 109.2(10) . . ?
O3 C31 C29 106.4(9) . . ?
B1 O3 C31 107.5(5) . . ?
B1 O4 C30 106.9(6) . . ?
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
B1 O3 1.311(8) . ?
B1 O4 1.327(8) . ?
B1 C19 1.565(9) . ?
C1 F1 1.216(10) . ?
C1 F3 1.240(9) . ?
C1 F2 1.324(12) . ?
C1 C2 1.479(9) . ?
C2 C7 1.358(10) . ?
C2 C3 1.373(10) . ?
C3 C4 1.390(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(8) . ?
C5 C15 1.489(7) . ?
C6 C7 1.380(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 F4 1.302(8) . ?
C8 F6 1.312(8) . ?
C8 F5 1.337(8) . ?
C8 C9 1.481(9) . ?
C9 C14 1.360(9) . ?
C9 C10 1.375(8) . ?
C10 C11 1.371(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(8) . ?
C12 C16 1.471(8) . ?
C13 C14 1.374(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.331(8) . ?
C15 C21 1.481(8) . ?
C16 C17 1.529(7) . ?
C17 C20 1.508(8) . ?
C17 C18 1.530(8) . ?
C17 C19 1.553(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.379(8) . ?
C20 C21 1.396(7) . ?
C21 C22 1.377(8) . ?
C22 C23 1.383(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C30 1.687(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C30 1.476(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C31 1.437(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.765(16) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.386(12) . ?
C30 O4 1.458(9) . ?
C31 O3 1.455(9) . ?
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
F1 C1 C2 C7 134.5(11) . . . . ?
F3 C1 C2 C7 -97.1(11) . . . . ?
F2 C1 C2 C7 16.9(11) . . . . ?
F1 C1 C2 C3 -48.5(13) . . . . ?
F3 C1 C2 C3 79.9(11) . . . . ?
F2 C1 C2 C3 -166.2(8) . . . . ?
C7 C2 C3 C4 -0.9(10) . . . . ?
C1 C2 C3 C4 -177.9(6) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C3 C4 C5 C15 -177.6(6) . . . . ?
C4 C5 C6 C7 -1.1(9) . . . . ?
C15 C5 C6 C7 177.7(5) . . . . ?
C3 C2 C7 C6 1.0(10) . . . . ?
C1 C2 C7 C6 177.9(6) . . . . ?
C5 C6 C7 C2 0.0(9) . . . . ?
F4 C8 C9 C14 145.3(7) . . . . ?
F6 C8 C9 C14 -92.3(8) . . . . ?
F5 C8 C9 C14 24.7(9) . . . . ?
F4 C8 C9 C10 -36.8(9) . . . . ?
F6 C8 C9 C10 85.6(8) . . . . ?
F5 C8 C9 C10 -157.4(6) . . . . ?
C14 C9 C10 C11 -0.4(9) . . . . ?
C8 C9 C10 C11 -178.4(6) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C10 C11 C12 C13 0.4(9) . . . . ?
C10 C11 C12 C16 -178.1(5) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
C16 C12 C13 C14 178.8(6) . . . . ?
C10 C9 C14 C13 1.1(10) . . . . ?
C8 C9 C14 C13 179.0(6) . . . . ?
C12 C13 C14 C9 -1.1(11) . . . . ?
C4 C5 C15 C16 130.4(7) . . . . ?
C6 C5 C15 C16 -48.4(9) . . . . ?
C4 C5 C15 C21 -43.9(8) . . . . ?
C6 C5 C15 C21 137.2(6) . . . . ?
C21 C15 C16 C12 178.9(5) . . . . ?
C5 C15 C16 C12 4.0(10) . . . . ?
C21 C15 C16 C17 1.2(6) . . . . ?
C5 C15 C16 C17 -173.7(5) . . . . ?
C11 C12 C16 C15 101.6(7) . . . . ?
C13 C12 C16 C15 -76.8(8) . . . . ?
C11 C12 C16 C17 -80.9(7) . . . . ?
C13 C12 C16 C17 100.6(7) . . . . ?
C15 C16 C17 C20 -0.8(6) . . . . ?
C12 C16 C17 C20 -178.6(5) . . . . ?
C15 C16 C17 C18 -121.0(6) . . . . ?
C12 C16 C17 C18 61.2(7) . . . . ?
C15 C16 C17 C19 116.5(5) . . . . ?
C12 C16 C17 C19 -61.3(7) . . . . ?
C20 C17 C19 B1 48.3(6) . . . . ?
C16 C17 C19 B1 -62.9(7) . . . . ?
C18 C17 C19 B1 172.8(5) . . . . ?
O3 B1 C19 C17 -134.3(7) . . . . ?
O4 B1 C19 C17 46.4(9) . . . . ?
C16 C17 C20 C25 -179.3(6) . . . . ?
C18 C17 C20 C25 -58.9(8) . . . . ?
C19 C17 C20 C25 63.9(7) . . . . ?
C16 C17 C20 C21 0.0(6) . . . . ?
C18 C17 C20 C21 120.4(5) . . . . ?
C19 C17 C20 C21 -116.8(5) . . . . ?
C25 C20 C21 C22 1.7(9) . . . . ?
C17 C20 C21 C22 -177.6(5) . . . . ?
C25 C20 C21 C15 -180.0(5) . . . . ?
C17 C20 C21 C15 0.6(6) . . . . ?
C16 C15 C21 C22 176.8(7) . . . . ?
C5 C15 C21 C22 -8.0(10) . . . . ?
C16 C15 C21 C20 -1.2(7) . . . . ?
C5 C15 C21 C20 174.0(5) . . . . ?
C20 C21 C22 C23 -2.7(10) . . . . ?
C15 C21 C22 C23 179.5(6) . . . . ?
C21 C22 C23 C24 1.3(11) . . . . ?
C22 C23 C24 C25 1.1(12) . . . . ?
C21 C20 C25 C24 0.6(9) . . . . ?
C17 C20 C25 C24 179.9(6) . . . . ?
C23 C24 C25 C20 -2.1(11) . . . . ?
O4 C30 C31 C28 -151.9(12) . . . . ?
C27 C30 C31 C28 80.5(18) . . . . ?
C26 C30 C31 C28 -40.4(15) . . . . ?
O4 C30 C31 O3 -21.2(12) . . . . ?
C27 C30 C31 O3 -148.9(9) . . . . ?
C26 C30 C31 O3 90.3(9) . . . . ?
O4 C30 C31 C29 87.5(8) . . . . ?
C27 C30 C31 C29 -40.1(12) . . . . ?
C26 C30 C31 C29 -160.9(7) . . . . ?
O4 B1 O3 C31 -6.7(10) . . . . ?
C19 B1 O3 C31 174.0(8) . . . . ?
C30 C31 O3 B1 18.1(12) . . . . ?
C28 C31 O3 B1 159.3(9) . . . . ?
C29 C31 O3 B1 -82.9(9) . . . . ?
O3 B1 O4 C30 -6.9(10) . . . . ?
C19 B1 O4 C30 172.4(7) . . . . ?
C31 C30 O4 B1 18.1(11) . . . . ?
C27 C30 O4 B1 157.9(8) . . . . ?
C26 C30 O4 B1 -85.9(9) . . . . ?
