#------------------------------------------------------------------------------
#$Date: 2023-03-25 01:55:11 +0200 (Sat, 25 Mar 2023) $
#$Revision: 282059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712668.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_7712668
loop_
_publ_author_name
'Kim, Hyehwang'
'Stephan, Douglas W.'
_publ_section_title
;
 Reactive FLP-alkyne addition products: strategy to anionic and
 zwitterionic phosphines
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00607G
_journal_year                    2023
_chemical_formula_moiety         'C54 H42 B F15 P2, C7 H8'
_chemical_formula_sum            'C61 H50 B F15 P2'
_chemical_formula_weight         1140.76
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-01-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-22 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                102.523(9)
_cell_angle_beta                 105.847(9)
_cell_angle_gamma                106.974(9)
_cell_formula_units_Z            2
_cell_length_a                   12.8941(18)
_cell_length_b                   14.241(2)
_cell_length_c                   16.718(2)
_cell_measurement_reflns_used    4108
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      20.71
_cell_measurement_theta_min      3.29
_cell_volume                     2673.8(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1277
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0911 before and 0.0784 after correction.
The Ratio of minimum to maximum transmission is 0.8900.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         9342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1911
_refine_ls_R_factor_gt           0.1309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1141P)²+50.6183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3459
_refine_ls_wR_factor_ref         0.3844
_reflns_number_gt                5551
_reflns_number_total             9342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt00607g2.cif
_cod_data_source_block           t1
_cod_original_cell_volume        2673.9(7)
_cod_database_code               7712668
_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:
 C17(H17), C25(H25), C26(H26), C38(H38), C41(H41), C46(H46), C5(H5), C8(H8),
 C9(H9), C10(H10), C51(H51), C52(H52), C54(H54), C55(H55), C60(H60), C58(H58),
 C59(H59)
2.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C3(H3A,H3B,H3C), C50(H50A,H50B,H50C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C49(H49A,H49B,H49C), C13(H13A,
 H13B,H13C), C53(H53A,H53B,H53C), C57(H57A,H57B,H57C), C61(H61A,H61B,H61C)
;
_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, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.5101(2) 0.8492(2) 0.20554(17) 0.0217(6) Uani 1 1 d . . .
P2 P 0.5307(2) 1.0096(2) 0.26896(18) 0.0232(7) Uani 1 1 d . . .
F1 F 0.4240(5) 0.4317(4) 0.3380(4) 0.0314(15) Uani 1 1 d . . .
F2 F 0.4932(6) 0.2897(4) 0.2670(4) 0.0351(15) Uani 1 1 d . . .
F3 F 0.3405(5) 0.5468(5) 0.2460(4) 0.0303(14) Uani 1 1 d . . .
F4 F 0.7039(6) 0.3420(5) 0.2484(5) 0.0392(17) Uani 1 1 d . . .
F5 F 0.8191(6) 1.0000(5) 0.6536(4) 0.0393(16) Uani 1 1 d . . .
F6 F 0.6676(5) 0.5813(4) 0.5225(4) 0.0307(15) Uani 1 1 d . . .
F7 F 0.4775(5) 0.7092(5) 0.5558(4) 0.0330(15) Uani 1 1 d . . .
F8 F 0.7749(5) 0.6936(4) 0.3681(4) 0.0314(15) Uani 1 1 d . . .
F9 F 0.1236(5) 0.4898(5) 0.2423(4) 0.0372(16) Uani 1 1 d . . .
F10 F 0.8427(5) 0.5467(5) 0.2990(5) 0.0386(17) Uani 1 1 d . . .
F11 F 0.6527(5) 0.9042(4) 0.4951(4) 0.0349(16) Uani 1 1 d . . .
F12 F 0.9063(5) 0.8913(5) 0.7510(4) 0.0352(15) Uani 1 1 d . . .
F13 F 0.2612(6) 0.6496(5) 0.5496(4) 0.0381(16) Uani 1 1 d . . .
F14 F 0.8282(5) 0.6798(5) 0.6814(4) 0.0347(15) Uani 1 1 d . . .
F15 F 0.0778(5) 0.5407(5) 0.3927(5) 0.0430(18) Uani 1 1 d . . .
C16 C 0.7808(9) 0.8953(7) 0.6199(7) 0.025(2) Uani 1 1 d . . .
C17 C 0.2763(9) 0.7357(8) 0.2226(7) 0.023(2) Uani 1 1 d . . .
H17 H 0.2807 0.7063 0.1675 0.028 Uiso 1 1 calc R . .
C18 C 0.2123(9) 0.5442(7) 0.3194(7) 0.024(2) Uani 1 1 d . . .
C19 C 0.4895(9) 0.7873(7) 0.2910(6) 0.022(2) Uani 1 1 d . . .
C20 C 0.5263(9) 0.4676(8) 0.3269(7) 0.023(2) Uani 1 1 d . . .
C21 C 0.3765(9) 0.7823(7) 0.2973(7) 0.023(2) Uani 1 1 d . . .
C22 C 0.7580(9) 0.9004(8) 0.2175(7) 0.027(2) Uani 1 1 d . . .
C23 C 0.7372(9) 0.5206(9) 0.3077(7) 0.030(3) Uani 1 1 d . . .
C24 C 0.3948(8) 0.6523(8) 0.4754(7) 0.023(2) Uani 1 1 d . . .
C25 C 0.5612(8) 0.7431(7) 0.3294(7) 0.021(2) Uani 1 1 d . . .
H25 H 0.6289 0.7548 0.3145 0.026 Uiso 1 1 calc R . .
C26 C 0.2607(10) 0.8180(8) 0.3821(7) 0.027(2) Uani 1 1 d . . .
H26 H 0.2569 0.8473 0.4375 0.032 Uiso 1 1 calc R . .
C27 C 0.6557(9) 0.7365(8) 0.4956(7) 0.023(2) Uani 1 1 d . . .
C28 C 0.4236(9) 0.6315(8) 0.4007(7) 0.023(2) Uani 1 1 d . . .
C29 C 0.7048(9) 0.6859(8) 0.5495(6) 0.022(2) Uani 1 1 d . . .
C30 C 0.6963(9) 0.8428(7) 0.5362(7) 0.022(2) Uani 1 1 d . . .
C31 C 0.8626(8) 1.0304(7) 0.3711(7) 0.024(2) Uani 1 1 d . . .
C32 C 0.2817(9) 0.6228(8) 0.4740(7) 0.024(2) Uani 1 1 d . . .
C33 C 0.3262(9) 0.5736(7) 0.3238(7) 0.024(2) Uani 1 1 d . . .
C34 C 0.4711(8) 0.6762(8) 0.0613(6) 0.022(2) Uani 1 1 d . . .
C35 C 0.6682(9) 0.4161(8) 0.2806(7) 0.024(2) Uani 1 1 d . . .
C36 C 0.6986(8) 0.5940(7) 0.3429(6) 0.021(2) Uani 1 1 d . . .
C37 C 0.5618(9) 0.3903(8) 0.2924(6) 0.024(2) Uani 1 1 d . . .
C38 C 0.1680(9) 0.7316(8) 0.2281(7) 0.027(2) Uani 1 1 d . . .
H38 H 0.1009 0.7019 0.1759 0.032 Uiso 1 1 calc R . .
C39 C 0.5920(8) 0.5749(8) 0.3526(6) 0.021(2) Uani 1 1 d . . .
C40 C 0.4225(9) 0.5801(8) 0.0752(6) 0.023(2) Uani 1 1 d . . .
C41 C 0.3655(9) 0.8242(8) 0.3775(7) 0.023(2) Uani 1 1 d . . .
H41 H 0.4330 0.8574 0.4294 0.028 Uiso 1 1 calc R . .
C42 C 0.1567(9) 0.7698(7) 0.3079(7) 0.024(2) Uani 1 1 d . . .
C43 C 0.8132(9) 1.0083(8) 0.2796(7) 0.025(2) Uani 1 1 d . . .
C44 C 0.8335(9) 1.0909(8) 0.2450(7) 0.025(2) Uani 1 1 d . . .
C45 C 0.4029(9) 0.7078(9) -0.0018(7) 0.030(3) Uani 1 1 d . . .
C46 C 0.8336(9) 0.8618(8) 0.1881(7) 0.029(2) Uani 1 1 d . . .
H46 H 0.9146 0.9022 0.2138 0.035 Uiso 1 1 calc R . .
C47 C 0.6377(9) 0.8374(8) 0.1813(7) 0.025(2) Uani 1 1 d . . .
C48 C 0.4968(10) 0.5366(8) 0.1320(7) 0.029(2) Uani 1 1 d . . .
H48A H 0.4466 0.4800 0.1448 0.043 Uiso 1 1 calc R . .
H48B H 0.5500 0.5915 0.1871 0.043 Uiso 1 1 calc R . .
H48C H 0.5418 0.5101 0.1007 0.043 Uiso 1 1 calc R . .
C1 C 0.5993(9) 0.7419(8) 0.1114(7) 0.028(2) Uani 1 1 d . . .
C2 C 0.7850(8) 0.7343(8) 0.6327(7) 0.024(2) Uani 1 1 d . . .
C3 C 0.3864(10) 1.0034(9) 0.2632(8) 0.036(3) Uani 1 1 d . . .
H3A H 0.3305 0.9612 0.2040 0.054 Uiso 1 1 calc R . .
H3B H 0.3855 1.0735 0.2766 0.054 Uiso 1 1 calc R . .
H3C H 0.3652 0.9719 0.3060 0.054 Uiso 1 1 calc R . .
C4 C 0.8260(9) 0.8405(8) 0.6690(7) 0.029(2) Uani 1 1 d . . .
C5 C 0.3038(10) 0.5239(8) 0.0299(7) 0.030(3) Uani 1 1 d . . .
H5 H 0.2694 0.4620 0.0415 0.036 Uiso 1 1 calc R . .
C6 C 0.9407(9) 1.2168(8) 0.3927(7) 0.027(2) Uani 1 1 d . . .
C50 C 0.4541(11) 0.8080(9) -0.0212(8) 0.037(3) Uani 1 1 d . . .
H50A H 0.4625 0.8675 0.0259 0.055 Uiso 1 1 calc R . .
H50B H 0.4020 0.8058 -0.0772 0.055 Uiso 1 1 calc R . .
H50C H 0.5304 0.8147 -0.0248 0.055 Uiso 1 1 calc R . .
C8 C 0.8953(9) 1.1928(8) 0.3026(8) 0.032(3) Uani 1 1 d . . .
H8 H 0.9065 1.2479 0.2785 0.038 Uiso 1 1 calc R . .
C9 C 0.9262(9) 1.1330(8) 0.4252(8) 0.032(3) Uani 1 1 d . . .
H9 H 0.9611 1.1465 0.4865 0.039 Uiso 1 1 calc R . .
C10 C 0.2846(9) 0.6446(9) -0.0466(7) 0.031(3) Uani 1 1 d . . .
H10 H 0.2380 0.6650 -0.0888 0.037 Uiso 1 1 calc R . .
C11 C 0.5650(11) 1.0849(9) 0.1991(8) 0.038(3) Uani 1 1 d . . .
H11A H 0.6463 1.1000 0.2045 0.058 Uiso 1 1 calc R . .
H11B H 0.5533 1.1501 0.2168 0.058 Uiso 1 1 calc R . .
H11C H 0.5142 1.0455 0.1379 0.058 Uiso 1 1 calc R . .
C12 C 0.6247(11) 1.0818(10) 0.3810(8) 0.042(3) Uani 1 1 d . . .
H12A H 0.5906 1.1272 0.4078 0.063 Uiso 1 1 calc R . .
H12B H 0.7009 1.1239 0.3824 0.063 Uiso 1 1 calc R . .
H12C H 0.6340 1.0336 0.4137 0.063 Uiso 1 1 calc R . .
C14 C 0.7998(11) 1.0708(9) 0.1463(7) 0.037(3) Uani 1 1 d . . .
H14A H 0.8648 1.0647 0.1288 0.055 Uiso 1 1 calc R . .
H14B H 0.7815 1.1286 0.1317 0.055 Uiso 1 1 calc R . .
H14C H 0.7316 1.0063 0.1150 0.055 Uiso 1 1 calc R . .
C15 C 0.2332(10) 0.5520(9) -0.0306(8) 0.037(3) Uani 1 1 d . . .
C49 C 1.0067(10) 1.3269(9) 0.4537(9) 0.042(3) Uani 1 1 d . . .
H49A H 1.0059 1.3748 0.4195 0.063 Uiso 1 1 calc R . .
H49B H 1.0872 1.3361 0.4846 0.063 Uiso 1 1 calc R . .
H49C H 0.9698 1.3415 0.4965 0.063 Uiso 1 1 calc R . .
C7 C 0.1896(9) 0.5699(8) 0.3965(8) 0.030(3) Uani 1 1 d . . .
B18 B 0.5552(9) 0.6735(9) 0.3962(8) 0.023(3) Uani 1 1 d . . .
C13 C 0.8507(10) 0.9416(9) 0.4103(7) 0.033(3) Uani 1 1 d . . .
H13A H 0.7682 0.9000 0.3939 0.049 Uiso 1 1 calc R . .
H13B H 0.8873 0.9703 0.4744 0.049 Uiso 1 1 calc R . .
H13C H 0.8891 0.8977 0.3875 0.049 Uiso 1 1 calc R . .
C51 C 0.6775(10) 0.7097(9) 0.0832(8) 0.032(3) Uani 1 1 d . . .
H51 H 0.6503 0.6472 0.0358 0.038 Uiso 1 1 calc R . .
C52 C 0.7961(10) 0.7675(9) 0.1233(8) 0.038(3) Uani 1 1 d . . .
H52 H 0.8504 0.7427 0.1065 0.045 Uiso 1 1 calc R . .
C53 C 0.1035(11) 0.4867(10) -0.0788(10) 0.055(4) Uani 1 1 d . . .
H53A H 0.0804 0.4871 -0.1396 0.082 Uiso 1 1 calc R . .
H53B H 0.0586 0.5159 -0.0492 0.082 Uiso 1 1 calc R . .
H53C H 0.0885 0.4153 -0.0784 0.082 Uiso 1 1 calc R . .
C54 C 0.9376(13) 1.1334(15) 0.9400(11) 0.068(5) Uani 1 1 d . . .
H54 H 0.8811 1.0889 0.8844 0.082 Uiso 1 1 calc R . .
C56 C 1.1187(14) 1.1773(15) 1.0502(11) 0.068(5) Uani 1 1 d . . .
C55 C 1.0329(13) 1.1129(13) 0.9730(10) 0.061(4) Uani 1 1 d . . .
H55 H 1.0402 1.0525 0.9419 0.073 Uiso 1 1 calc R . .
C57 C 1.236(2) 1.162(2) 1.0902(16) 0.136(10) Uani 1 1 d . . .
H57A H 1.2793 1.1671 1.0502 0.203 Uiso 1 1 calc R . .
H57B H 1.2192 1.0938 1.0980 0.203 Uiso 1 1 calc R . .
H57C H 1.2832 1.2161 1.1471 0.203 Uiso 1 1 calc R . .
C60 C 0.920(2) 1.2150(19) 0.9835(13) 0.091(7) Uani 1 1 d . . .
H60 H 0.8506 1.2269 0.9602 0.109 Uiso 1 1 calc R . .
C58 C 1.0986(19) 1.2651(15) 1.0954(11) 0.083(6) Uani 1 1 d . . .
H58 H 1.1547 1.3125 1.1501 0.100 Uiso 1 1 calc R . .
C59 C 1.001(3) 1.2787(18) 1.0598(15) 0.110(9) Uani 1 1 d . . .
H59 H 0.9895 1.3367 1.0903 0.132 Uiso 1 1 calc R . .
C61 C 0.0402(9) 0.7617(9) 0.3152(8) 0.036(3) Uani 1 1 d . . .
H61A H 0.0407 0.8315 0.3376 0.054 Uiso 1 1 calc R . .
H61B H 0.0256 0.7232 0.3555 0.054 Uiso 1 1 calc R . .
H61C H -0.0213 0.7254 0.2571 0.054 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C19 P1 P2 102.0(3) . . ?
C47 P1 P2 114.2(4) . . ?
C47 P1 C19 109.6(5) . . ?
C3 P2 P1 105.4(4) . . ?
C11 P2 P1 108.1(4) . . ?
C11 P2 C3 104.1(6) . . ?
C12 P2 P1 122.3(4) . . ?
C12 P2 C3 106.0(6) . . ?
C12 P2 C11 109.4(6) . . ?
F5 C16 C30 120.5(9) . . ?
F5 C16 C4 119.6(9) . . ?
C4 C16 C30 119.9(9) . . ?
C21 C17 H17 119.8 . . ?
C21 C17 C38 120.4(10) . . ?
C38 C17 H17 119.8 . . ?
F9 C18 C33 121.1(9) . . ?
F9 C18 C7 119.8(9) . . ?
C33 C18 C7 119.1(9) . . ?
C21 C19 P1 107.7(7) . . ?
C25 C19 P1 123.8(7) . . ?
C25 C19 C21 127.9(9) . . ?
F1 C20 C37 113.9(9) . . ?
F1 C20 C39 121.9(9) . . ?
C37 C20 C39 124.2(9) . . ?
C17 C21 C19 120.1(9) . . ?
C17 C21 C41 117.8(9) . . ?
C41 C21 C19 122.1(9) . . ?
C46 C22 C43 115.0(9) . . ?
C46 C22 C47 118.0(10) . . ?
C47 C22 C43 126.9(9) . . ?
F10 C23 C35 118.1(9) . . ?
F10 C23 C36 122.0(10) . . ?
C36 C23 C35 119.9(9) . . ?
F7 C24 C28 121.4(9) . . ?
F7 C24 C32 114.5(9) . . ?
C32 C24 C28 124.0(9) . . ?
C19 C25 H25 113.3 . . ?
C19 C25 B18 133.4(9) . . ?
B18 C25 H25 113.3 . . ?
C41 C26 H26 118.7 . . ?
C41 C26 C42 122.6(9) . . ?
C42 C26 H26 118.7 . . ?
C29 C27 B18 122.7(9) . . ?
C30 C27 C29 112.8(9) . . ?
C30 C27 B18 124.4(9) . . ?
C24 C28 C33 112.9(9) . . ?
C24 C28 B18 126.5(9) . . ?
C33 C28 B18 120.5(9) . . ?
F6 C29 C27 120.2(9) . . ?
F6 C29 C2 114.9(9) . . ?
C2 C29 C27 124.7(9) . . ?
F11 C30 C16 115.0(8) . . ?
F11 C30 C27 120.9(9) . . ?
C27 C30 C16 124.1(9) . . ?
C43 C31 C13 119.9(9) . . ?
C9 C31 C43 119.6(10) . . ?
C9 C31 C13 120.4(10) . . ?
F13 C32 C24 120.1(9) . . ?
F13 C32 C7 119.2(9) . . ?
C7 C32 C24 120.6(9) . . ?
F3 C33 C18 115.3(9) . . ?
F3 C33 C28 119.7(9) . . ?
C18 C33 C28 124.9(9) . . ?
C40 C34 C1 119.0(9) . . ?
C45 C34 C40 120.9(9) . . ?
C45 C34 C1 120.1(9) . . ?
F4 C35 C23 121.8(9) . . ?
F4 C35 C37 120.6(9) . . ?
C23 C35 C37 117.4(9) . . ?
F8 C36 C23 114.3(9) . . ?
F8 C36 C39 119.7(8) . . ?
C23 C36 C39 126.0(9) . . ?
F2 C37 C20 121.0(9) . . ?
F2 C37 C35 118.8(9) . . ?
C20 C37 C35 120.2(9) . . ?
C17 C38 H38 119.1 . . ?
C42 C38 C17 121.8(10) . . ?
C42 C38 H38 119.1 . . ?
C20 C39 B18 126.9(8) . . ?
C36 C39 C20 112.1(9) . . ?
C36 C39 B18 120.9(9) . . ?
C34 C40 C48 122.1(9) . . ?
C5 C40 C34 117.0(10) . . ?
C5 C40 C48 120.8(10) . . ?
C21 C41 H41 119.4 . . ?
C26 C41 C21 121.2(10) . . ?
C26 C41 H41 119.4 . . ?
C26 C42 C61 121.5(9) . . ?
C38 C42 C26 116.2(9) . . ?
C38 C42 C61 122.3(10) . . ?
C31 C43 C22 122.2(9) . . ?
C31 C43 C44 118.6(9) . . ?
C44 C43 C22 118.4(9) . . ?
C43 C44 C14 121.1(9) . . ?
C8 C44 C43 119.2(10) . . ?
C8 C44 C14 119.4(10) . . ?
C34 C45 C50 122.1(9) . . ?
C10 C45 C34 118.2(10) . . ?
C10 C45 C50 119.7(10) . . ?
C22 C46 H46 118.5 . . ?
C52 C46 C22 123.0(10) . . ?
C52 C46 H46 118.5 . . ?
C22 C47 P1 133.6(8) . . ?
C22 C47 C1 118.3(9) . . ?
C1 C47 P1 108.1(7) . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C1 C34 121.8(9) . . ?
C51 C1 C34 117.1(9) . . ?
C51 C1 C47 120.9(10) . . ?
F14 C2 C29 121.4(9) . . ?
F14 C2 C4 118.3(9) . . ?
C29 C2 C4 120.3(9) . . ?
P2 C3 H3A 109.5 . . ?
P2 C3 H3B 109.5 . . ?
P2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F12 C4 C16 119.9(9) . . ?
F12 C4 C2 122.0(10) . . ?
C2 C4 C16 118.1(9) . . ?
C40 C5 H5 117.8 . . ?
C15 C5 C40 124.4(11) . . ?
C15 C5 H5 117.8 . . ?
C8 C6 C9 116.5(10) . . ?
C8 C6 C49 122.4(10) . . ?
C9 C6 C49 121.1(10) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C44 C8 H8 118.4 . . ?
C6 C8 C44 123.2(10) . . ?
C6 C8 H8 118.4 . . ?
C31 C9 C6 122.7(11) . . ?
C31 C9 H9 118.7 . . ?
C6 C9 H9 118.7 . . ?
C45 C10 H10 119.0 . . ?
C45 C10 C15 121.9(10) . . ?
C15 C10 H10 119.0 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C44 C14 H14A 109.5 . . ?
C44 C14 H14B 109.5 . . ?
C44 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 C10 117.5(10) . . ?
C5 C15 C53 122.0(12) . . ?
C10 C15 C53 120.5(11) . . ?
C6 C49 H49A 109.5 . . ?
C6 C49 H49B 109.5 . . ?
C6 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
F15 C7 C18 119.5(10) . . ?
F15 C7 C32 122.1(10) . . ?
C32 C7 C18 118.4(9) . . ?
C25 B18 C27 112.4(8) . . ?
C25 B18 C28 111.2(8) . . ?
C25 B18 C39 103.9(8) . . ?
C27 B18 C39 105.6(8) . . ?
C28 B18 C27 111.4(9) . . ?
C28 B18 C39 112.1(8) . . ?
C31 C13 H13A 109.5 . . ?
C31 C13 H13B 109.5 . . ?
C31 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C51 H51 119.7 . . ?
C1 C51 C52 120.7(10) . . ?
C52 C51 H51 119.7 . . ?
C46 C52 C51 118.8(10) . . ?
C46 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C15 C53 H53A 109.5 . . ?
C15 C53 H53B 109.5 . . ?
C15 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54 119.0 . . ?
C55 C54 C60 121.9(18) . . ?
C60 C54 H54 119.0 . . ?
C55 C56 C57 124.0(19) . . ?
C55 C56 C58 116.0(16) . . ?
C58 C56 C57 119.9(19) . . ?
C54 C55 C56 121.1(17) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C60 H60 120.8 . . ?
C59 C60 C54 118.3(19) . . ?
C59 C60 H60 120.8 . . ?
C56 C58 H58 120.3 . . ?
C59 C58 C56 119.3(17) . . ?
C59 C58 H58 120.3 . . ?
C60 C59 H59 118.4 . . ?
C58 C59 C60 123(2) . . ?
C58 C59 H59 118.4 . . ?
C42 C61 H61A 109.5 . . ?
C42 C61 H61B 109.5 . . ?
C42 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
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
P1 P2 2.204(4) . ?
P1 C19 1.871(10) . ?
P1 C47 1.843(10) . ?
P2 C3 1.811(11) . ?
P2 C11 1.805(11) . ?
P2 C12 1.797(12) . ?
F1 C20 1.349(11) . ?
F2 C37 1.345(12) . ?
F3 C33 1.351(12) . ?
F4 C35 1.337(11) . ?
F5 C16 1.356(11) . ?
F6 C29 1.351(11) . ?
F7 C24 1.357(12) . ?
F8 C36 1.362(11) . ?
F9 C18 1.347(12) . ?
F10 C23 1.358(12) . ?
F11 C30 1.374(11) . ?
F12 C4 1.353(12) . ?
F13 C32 1.357(11) . ?
F14 C2 1.360(11) . ?
F15 C7 1.358(11) . ?
C16 C30 1.394(14) . ?
C16 C4 1.380(15) . ?
C17 H17 0.9500 . ?
C17 C21 1.388(14) . ?
C17 C38 1.409(14) . ?
C18 C33 1.381(14) . ?
C18 C7 1.396(15) . ?
C19 C21 1.472(14) . ?
C19 C25 1.362(14) . ?
C20 C37 1.384(14) . ?
C20 C39 1.413(14) . ?
C21 C41 1.407(14) . ?
C22 C43 1.487(15) . ?
C22 C46 1.397(14) . ?
C22 C47 1.420(15) . ?
C23 C35 1.388(15) . ?
C23 C36 1.373(14) . ?
C24 C28 1.393(14) . ?
C24 C32 1.387(14) . ?
C25 H25 0.9500 . ?
C25 B18 1.650(16) . ?
C26 H26 0.9500 . ?
C26 C41 1.354(14) . ?
C26 C42 1.412(15) . ?
C27 C29 1.403(14) . ?
C27 C30 1.388(14) . ?
C27 B18 1.656(15) . ?
C28 C33 1.401(14) . ?
C28 B18 1.654(15) . ?
C29 C2 1.366(14) . ?
C31 C43 1.409(15) . ?
C31 C9 1.395(15) . ?
C31 C13 1.534(15) . ?
C32 C7 1.368(15) . ?
C34 C40 1.427(14) . ?
C34 C45 1.420(15) . ?
C34 C1 1.520(14) . ?
C35 C37 1.394(14) . ?
C36 C39 1.383(14) . ?
C38 H38 0.9500 . ?
C38 C42 1.390(14) . ?
C39 B18 1.693(15) . ?
C40 C48 1.520(14) . ?
C40 C5 1.395(15) . ?
C41 H41 0.9500 . ?
C42 C61 1.514(14) . ?
C43 C44 1.410(15) . ?
C44 C8 1.403(15) . ?
C44 C14 1.524(15) . ?
C45 C50 1.532(16) . ?
C45 C10 1.407(15) . ?
C46 H46 0.9500 . ?
C46 C52 1.385(15) . ?
C47 C1 1.437(15) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C1 C51 1.372(15) . ?
C2 C4 1.378(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C15 1.377(16) . ?
C6 C8 1.380(16) . ?
C6 C9 1.400(16) . ?
C6 C49 1.509(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C15 1.411(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C53 1.530(16) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.389(16) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.34(2) . ?
C54 C60 1.35(3) . ?
C56 C55 1.36(2) . ?
C56 C57 1.58(3) . ?
C56 C58 1.44(3) . ?
C55 H55 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C59 1.33(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.32(3) . ?
C59 H59 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
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
P1 C19 C21 C17 54.2(11) . . . . ?
P1 C19 C21 C41 -125.6(9) . . . . ?
P1 C19 C25 B18 -172.0(8) . . . . ?
P1 C47 C1 C34 8.3(13) . . . . ?
P1 C47 C1 C51 -175.9(9) . . . . ?
P2 P1 C19 C21 68.2(7) . . . . ?
P2 P1 C19 C25 -120.1(8) . . . . ?
P2 P1 C47 C22 24.3(12) . . . . ?
P2 P1 C47 C1 -156.6(6) . . . . ?
F1 C20 C37 F2 4.7(14) . . . . ?
F1 C20 C37 C35 -177.5(9) . . . . ?
F1 C20 C39 C36 174.3(9) . . . . ?
F1 C20 C39 B18 -2.3(16) . . . . ?
F4 C35 C37 F2 -3.1(15) . . . . ?
F4 C35 C37 C20 179.1(9) . . . . ?
F5 C16 C30 F11 -3.4(14) . . . . ?
F5 C16 C30 C27 177.4(9) . . . . ?
F5 C16 C4 F12 1.2(15) . . . . ?
F5 C16 C4 C2 179.9(9) . . . . ?
F6 C29 C2 F14 3.9(14) . . . . ?
F6 C29 C2 C4 -177.3(9) . . . . ?
F7 C24 C28 C33 -178.7(9) . . . . ?
F7 C24 C28 B18 -2.4(15) . . . . ?
F7 C24 C32 F13 -1.1(14) . . . . ?
F7 C24 C32 C7 176.5(9) . . . . ?
F8 C36 C39 C20 -177.3(8) . . . . ?
F8 C36 C39 B18 -0.4(14) . . . . ?
F9 C18 C33 F3 1.9(14) . . . . ?
F9 C18 C33 C28 178.9(9) . . . . ?
F9 C18 C7 F15 -0.7(14) . . . . ?
F9 C18 C7 C32 178.3(9) . . . . ?
F10 C23 C35 F4 1.3(16) . . . . ?
F10 C23 C35 C37 178.0(9) . . . . ?
F10 C23 C36 F8 -0.2(15) . . . . ?
F10 C23 C36 C39 178.7(10) . . . . ?
F13 C32 C7 F15 -1.8(15) . . . . ?
F13 C32 C7 C18 179.2(9) . . . . ?
F14 C2 C4 F12 -0.5(15) . . . . ?
F14 C2 C4 C16 -179.2(9) . . . . ?
C17 C21 C41 C26 0.9(15) . . . . ?
C17 C38 C42 C26 3.5(15) . . . . ?
C17 C38 C42 C61 -177.4(10) . . . . ?
C19 P1 P2 C3 -74.3(5) . . . . ?
C19 P1 P2 C11 174.8(6) . . . . ?
C19 P1 P2 C12 46.5(6) . . . . ?
C19 P1 C47 C22 -89.4(11) . . . . ?
C19 P1 C47 C1 89.7(8) . . . . ?
C19 C21 C41 C26 -179.4(9) . . . . ?
C19 C25 B18 C27 -111.8(12) . . . . ?
C19 C25 B18 C28 13.8(15) . . . . ?
C19 C25 B18 C39 134.5(11) . . . . ?
C20 C39 B18 C25 -124.0(10) . . . . ?
C20 C39 B18 C27 117.5(11) . . . . ?
C20 C39 B18 C28 -3.9(14) . . . . ?
C21 C17 C38 C42 -2.6(16) . . . . ?
C21 C19 C25 B18 -1.9(17) . . . . ?
C22 C43 C44 C8 -174.0(9) . . . . ?
C22 C43 C44 C14 0.0(15) . . . . ?
C22 C46 C52 C51 2.3(19) . . . . ?
C22 C47 C1 C34 -172.4(10) . . . . ?
C22 C47 C1 C51 3.3(16) . . . . ?
C23 C35 C37 F2 -179.8(9) . . . . ?
C23 C35 C37 C20 2.3(15) . . . . ?
C23 C36 C39 C20 3.9(15) . . . . ?
C23 C36 C39 B18 -179.2(10) . . . . ?
C24 C28 C33 F3 -179.6(8) . . . . ?
C24 C28 C33 C18 3.5(15) . . . . ?
C24 C28 B18 C25 -120.4(10) . . . . ?
C24 C28 B18 C27 5.7(14) . . . . ?
C24 C28 B18 C39 123.8(10) . . . . ?
C24 C32 C7 F15 -179.4(9) . . . . ?
C24 C32 C7 C18 1.6(15) . . . . ?
C25 C19 C21 C17 -117.2(12) . . . . ?
C25 C19 C21 C41 63.1(14) . . . . ?
C27 C29 C2 F14 179.6(9) . . . . ?
C27 C29 C2 C4 -1.7(16) . . . . ?
C28 C24 C32 F13 -177.6(9) . . . . ?
C28 C24 C32 C7 0.0(16) . . . . ?
C29 C27 C30 F11 -176.2(9) . . . . ?
C29 C27 C30 C16 3.0(14) . . . . ?
C29 C27 B18 C25 -149.9(9) . . . . ?
C29 C27 B18 C28 84.7(11) . . . . ?
C29 C27 B18 C39 -37.2(13) . . . . ?
C29 C2 C4 F12 -179.3(9) . . . . ?
C29 C2 C4 C16 2.0(15) . . . . ?
C30 C16 C4 F12 -178.6(9) . . . . ?
C30 C16 C4 C2 0.1(15) . . . . ?
C30 C27 C29 F6 174.6(8) . . . . ?
C30 C27 C29 C2 -0.8(15) . . . . ?
C30 C27 B18 C25 33.5(13) . . . . ?
C30 C27 B18 C28 -92.0(12) . . . . ?
C30 C27 B18 C39 146.1(9) . . . . ?
C31 C43 C44 C8 -4.1(14) . . . . ?
C31 C43 C44 C14 169.9(10) . . . . ?
C32 C24 C28 C33 -2.4(14) . . . . ?
C32 C24 C28 B18 173.9(10) . . . . ?
C33 C18 C7 F15 -179.7(9) . . . . ?
C33 C18 C7 C32 -0.6(15) . . . . ?
C33 C28 B18 C25 55.6(12) . . . . ?
C33 C28 B18 C27 -178.2(9) . . . . ?
C33 C28 B18 C39 -60.1(12) . . . . ?
C34 C40 C5 C15 4.0(15) . . . . ?
C34 C45 C10 C15 -0.2(16) . . . . ?
C34 C1 C51 C52 177.6(11) . . . . ?
C35 C23 C36 F8 179.0(9) . . . . ?
C35 C23 C36 C39 -2.1(17) . . . . ?
C36 C23 C35 F4 -178.0(10) . . . . ?
C36 C23 C35 C37 -1.2(16) . . . . ?
C36 C39 B18 C25 59.6(11) . . . . ?
C36 C39 B18 C27 -58.9(12) . . . . ?
C36 C39 B18 C28 179.7(9) . . . . ?
C37 C20 C39 C36 -2.6(15) . . . . ?
C37 C20 C39 B18 -179.3(10) . . . . ?
C38 C17 C21 C19 -179.4(9) . . . . ?
C38 C17 C21 C41 0.4(15) . . . . ?
C39 C20 C37 F2 -178.1(9) . . . . ?
C39 C20 C37 C35 -0.3(16) . . . . ?
C40 C34 C45 C50 -177.1(9) . . . . ?
C40 C34 C45 C10 3.6(15) . . . . ?
C40 C34 C1 C47 -108.5(11) . . . . ?
C40 C34 C1 C51 75.6(13) . . . . ?
C40 C5 C15 C10 -0.8(16) . . . . ?
C40 C5 C15 C53 179.6(10) . . . . ?
C41 C26 C42 C38 -2.2(15) . . . . ?
C41 C26 C42 C61 178.6(10) . . . . ?
C42 C26 C41 C21 0.1(16) . . . . ?
C43 C22 C46 C52 -173.0(11) . . . . ?
C43 C22 C47 P1 -11.2(18) . . . . ?
C43 C22 C47 C1 169.8(10) . . . . ?
C43 C31 C9 C6 2.1(16) . . . . ?
C43 C44 C8 C6 1.7(15) . . . . ?
C45 C34 C40 C48 170.8(9) . . . . ?
C45 C34 C40 C5 -5.4(14) . . . . ?
C45 C34 C1 C47 75.1(13) . . . . ?
C45 C34 C1 C51 -100.8(12) . . . . ?
C45 C10 C15 C5 -1.2(16) . . . . ?
C45 C10 C15 C53 178.4(11) . . . . ?
C46 C22 C43 C31 -88.3(13) . . . . ?
C46 C22 C43 C44 81.2(13) . . . . ?
C46 C22 C47 P1 173.7(9) . . . . ?
C46 C22 C47 C1 -5.3(15) . . . . ?
C47 P1 P2 C3 167.6(6) . . . . ?
C47 P1 P2 C11 56.8(6) . . . . ?
C47 P1 P2 C12 -71.5(7) . . . . ?
C47 P1 C19 C21 -170.4(6) . . . . ?
C47 P1 C19 C25 1.3(10) . . . . ?
C47 C22 C43 C31 96.5(13) . . . . ?
C47 C22 C43 C44 -94.0(13) . . . . ?
C47 C22 C46 C52 2.7(17) . . . . ?
C47 C1 C51 C52 1.6(17) . . . . ?
C48 C40 C5 C15 -172.2(10) . . . . ?
C1 C34 C40 C48 -5.6(14) . . . . ?
C1 C34 C40 C5 178.2(9) . . . . ?
C1 C34 C45 C50 -0.7(15) . . . . ?
C1 C34 C45 C10 180.0(9) . . . . ?
C1 C51 C52 C46 -4.4(19) . . . . ?
C4 C16 C30 F11 176.4(9) . . . . ?
C4 C16 C30 C27 -2.8(16) . . . . ?
C50 C45 C10 C15 -179.6(10) . . . . ?
C8 C6 C9 C31 -4.4(16) . . . . ?
C9 C31 C43 C22 171.8(9) . . . . ?
C9 C31 C43 C44 2.2(15) . . . . ?
C9 C6 C8 C44 2.5(15) . . . . ?
C14 C44 C8 C6 -172.3(10) . . . . ?
C49 C6 C8 C44 -179.8(10) . . . . ?
C49 C6 C9 C31 177.9(10) . . . . ?
C7 C18 C33 F3 -179.2(9) . . . . ?
C7 C18 C33 C28 -2.1(16) . . . . ?
B18 C27 C29 F6 -2.4(14) . . . . ?
B18 C27 C29 C2 -177.8(10) . . . . ?
B18 C27 C30 F11 0.8(15) . . . . ?
B18 C27 C30 C16 179.9(10) . . . . ?
B18 C28 C33 F3 3.8(14) . . . . ?
B18 C28 C33 C18 -173.1(9) . . . . ?
C13 C31 C43 C22 -5.5(15) . . . . ?
C13 C31 C43 C44 -175.0(9) . . . . ?
C13 C31 C9 C6 179.3(10) . . . . ?
C54 C60 C59 C58 -1(4) . . . . ?
C56 C58 C59 C60 0(3) . . . . ?
C55 C54 C60 C59 2(3) . . . . ?
C55 C56 C58 C59 -1(3) . . . . ?
C57 C56 C55 C54 -176.2(17) . . . . ?
C57 C56 C58 C59 178(2) . . . . ?
C60 C54 C55 C56 -3(3) . . . . ?
C58 C56 C55 C54 3(2) . . . . ?
