#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:14:08 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289556 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714589.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_7714589
loop_
_publ_author_name
'Yeganeh-Salman, Amir'
'Yeung, Jason'
'Miao, Linkun'
'Stephan, Douglas W.'
_publ_section_title
;
 Coordination chemistry and FLP reactivity of 1,1- and 1,2-bis-boranes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1178
_journal_page_last               1189
_journal_paper_doi               10.1039/d3dt03660j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C52 H39 B2 F20 P, 1.5(C6 H5 Cl)'
_chemical_formula_sum            'C61 H46.5 B2 Cl1.5 F20 P'
_chemical_formula_weight         1265.24
_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_date             2023-08-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                94.090(5)
_cell_angle_beta                 101.071(6)
_cell_angle_gamma                97.474(5)
_cell_formula_units_Z            2
_cell_length_a                   11.9514(16)
_cell_length_b                   12.3919(14)
_cell_length_c                   20.556(3)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.37
_cell_volume                     2947.8(7)
_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)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0875
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60484
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.755
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0641
_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)+(0.1144P)²+2.5732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7533
_reflns_number_total             10364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03660j2.cif
_cod_data_source_block           1_CCDC7
_cod_depositor_comments
'Adding full bibliography for 7714584--7714593.cif.'
_cod_original_cell_volume        2947.8(6)
_cod_original_formula_sum        'C61 H46.50 B2 Cl1.50 F20 P'
_cod_database_code               7714589
_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_max   0.979
_shelx_estimated_absorpt_t_min   0.979
_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. Others
 Fixed Sof: Cl41(0.5) C81(0.5) C84(0.5) H84(0.5) C85(0.5) H85(0.5) C86(0.5)
 H86(0.5) C87(0.5) H87(0.5) C88(0.5) H88(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C28(H28), C29(H29), C30(H30), C42(H42), C56(H56), C57(H57),
 C58(H58), C64(H64), C71(H71), C72(H72), C73(H73), C68(H68), C76(H76), C80(H80),
  C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88)
3.b Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C70(H70A,H70B,H70C), C78(H78A,
 H78B,H78C), C2(H2A,H2B,H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
P1 P 0.45785(7) 0.08472(7) 0.28756(4) 0.0205(2) Uani 1 1 d . . . . .
F2 F 1.00703(17) -0.06062(17) 0.05482(10) 0.0319(5) Uani 1 1 d . . . . .
F3 F 0.97538(15) 0.02473(16) 0.17037(9) 0.0269(4) Uani 1 1 d . . . . .
F4 F 0.66660(16) -0.19501(15) 0.21181(10) 0.0293(5) Uani 1 1 d . . . . .
F5 F 0.99968(16) 0.04875(15) 0.31960(10) 0.0312(5) Uani 1 1 d . . . . .
F6 F 0.78359(18) 0.44167(17) 0.32526(11) 0.0369(5) Uani 1 1 d . . . . .
F7 F 0.75819(19) -0.36043(15) 0.26546(11) 0.0356(5) Uani 1 1 d . . . . .
F8 F 0.57215(16) -0.07731(17) 0.09917(10) 0.0316(5) Uani 1 1 d . . . . .
F9 F 1.11288(18) 0.27215(18) 0.32566(11) 0.0398(5) Uani 1 1 d . . . . .
F10 F 1.08803(18) -0.11756(19) 0.37376(11) 0.0416(6) Uani 1 1 d . . . . .
F11 F 0.9714(2) -0.32573(17) 0.34582(11) 0.0422(6) Uani 1 1 d . . . . .
F12 F 0.60523(18) -0.16101(18) -0.01678(10) 0.0390(5) Uani 1 1 d . . . . .
F13 F 0.82193(19) -0.15588(18) -0.04182(10) 0.0392(5) Uani 1 1 d . . . . .
F14 F 1.1380(2) 0.4798(2) 0.26273(14) 0.0567(7) Uani 1 1 d . . . . .
F15 F 0.9993(3) 0.3625(2) 0.52636(11) 0.0626(8) Uani 1 1 d . . . . .
C16 C 0.6418(3) 0.0441(2) 0.23143(15) 0.0176(6) Uani 1 1 d . . . . .
H16 H 0.586566 0.051968 0.192806 0.021 Uiso 1 1 calc R U . . .
F17 F 1.1485(2) 0.2770(2) 0.45949(12) 0.0599(7) Uani 1 1 d . . . . .
F18 F 0.8181(2) 0.4473(2) 0.45885(12) 0.0579(7) Uani 1 1 d . . . . .
F19 F 0.7508(2) 0.44961(18) 0.15387(13) 0.0501(6) Uani 1 1 d . . . . .
C20 C 0.9473(3) 0.3566(2) 0.32114(15) 0.0203(7) Uani 1 1 d . . . . .
C21 C 0.6029(3) 0.0484(2) 0.28897(15) 0.0188(7) Uani 1 1 d . . . . .
C22 C 0.7730(3) -0.0200(2) 0.14126(15) 0.0190(7) Uani 1 1 d . . . . .
F23 F 1.0122(3) 0.7563(2) 0.13651(15) 0.0662(8) Uani 1 1 d . . . . .
C24 C 0.6771(3) 0.0250(3) 0.35244(15) 0.0189(7) Uani 1 1 d . . . . .
C25 C 0.8803(3) -0.0198(2) 0.12499(15) 0.0203(7) Uani 1 1 d . . . . .
F26 F 0.7966(3) 0.6442(2) 0.10601(15) 0.0684(8) Uani 1 1 d . . . . .
C27 C 0.9837(3) -0.1365(3) 0.33343(16) 0.0268(8) Uani 1 1 d . . . . .
C28 C 0.7564(3) 0.1067(3) 0.39210(16) 0.0232(7) Uani 1 1 d . . . . .
H28 H 0.762294 0.179162 0.379540 0.028 Uiso 1 1 calc R U . . .
C29 C 0.8340(3) 0.1508(2) 0.23810(16) 0.0186(7) Uani 1 1 d . . . . .
H29 H 0.861641 0.166929 0.284751 0.022 Uiso 1 1 calc R U . . .
C30 C 0.7436(3) -0.1043(3) 0.42883(17) 0.0274(8) Uani 1 1 d . . . . .
H30 H 0.739566 -0.177104 0.440834 0.033 Uiso 1 1 calc R U . . .
C31 C 0.8279(3) -0.0643(2) 0.26204(15) 0.0189(7) Uani 1 1 d . . . . .
C32 C 0.8171(3) -0.2592(3) 0.27856(17) 0.0256(8) Uani 1 1 d . . . . .
C33 C 0.6828(3) -0.0702(3) 0.09108(16) 0.0234(7) Uani 1 1 d . . . . .
C34 C 0.9345(3) -0.0512(3) 0.30470(16) 0.0237(7) Uani 1 1 d . . . . .
C35 C 0.8988(3) -0.0632(3) 0.06497(17) 0.0243(7) Uani 1 1 d . . . . .
C36 C 0.9425(3) 0.4570(3) 0.20920(16) 0.0246(7) Uani 1 1 d . . . . .
C37 C 0.9244(3) -0.2413(3) 0.31989(17) 0.0285(8) Uani 1 1 d . . . . .
C38 C 0.7723(3) -0.1719(3) 0.25157(16) 0.0211(7) Uani 1 1 d . . . . .
C39 C 0.8580(3) 0.2380(3) 0.20300(16) 0.0196(7) Uani 1 1 d . . . . .
C40 C 0.8061(3) -0.1111(3) 0.01690(16) 0.0268(8) Uani 1 1 d . . . . .
C42 C 0.6714(3) -0.0809(3) 0.37146(16) 0.0221(7) Uani 1 1 d . . . . .
H42 H 0.617589 -0.137968 0.344974 0.027 Uiso 1 1 calc R U . . .
C43 C 0.8337(3) 0.2293(2) 0.12860(16) 0.0204(7) Uani 1 1 d . . . . .
C44 C 0.8759(3) 0.4015(3) 0.35781(17) 0.0253(7) Uani 1 1 d . . . . .
F45 F 1.1815(2) 0.6764(2) 0.21648(18) 0.0801(10) Uani 1 1 d . . . . .
C46 C 0.4099(3) 0.0574(3) 0.36917(17) 0.0279(8) Uani 1 1 d . . . . .
B47 B 0.7694(3) 0.0273(3) 0.21794(18) 0.0184(7) Uani 1 1 d . . . . .
C48 C 1.0391(3) 0.3159(3) 0.35754(17) 0.0270(8) Uani 1 1 d . . . . .
C49 C 0.3553(3) -0.0041(3) 0.21552(17) 0.0271(8) Uani 1 1 d . . . . .
C50 C 0.4642(3) 0.2356(3) 0.27473(18) 0.0296(8) Uani 1 1 d . . . . .
C51 C 0.5361(3) 0.2658(3) 0.2221(2) 0.0351(9) Uani 1 1 d . . . . .
H51A H 0.614595 0.249527 0.236768 0.053 Uiso 1 1 calc R U . . .
H51B H 0.538807 0.343949 0.216673 0.053 Uiso 1 1 calc R U . . .
H51C H 0.500636 0.223058 0.179508 0.053 Uiso 1 1 calc R U . . .
C52 C 0.8916(4) 0.4038(3) 0.42582(19) 0.0354(9) Uani 1 1 d . . . . .
C53 C 0.3599(3) 0.0388(3) 0.14679(18) 0.0352(9) Uani 1 1 d . . . . .
H53A H 0.334293 0.110756 0.145864 0.053 Uiso 1 1 calc R U . . .
H53B H 0.309171 -0.012342 0.111529 0.053 Uiso 1 1 calc R U . . .
H53C H 0.439122 0.045063 0.139614 0.053 Uiso 1 1 calc R U . . .
C54 C 0.6972(3) -0.1144(3) 0.03012(16) 0.0256(8) Uani 1 1 d . . . . .
C55 C 0.5035(3) 0.1005(3) 0.43177(17) 0.0322(8) Uani 1 1 d . . . . .
H55A H 0.560457 0.050006 0.438545 0.048 Uiso 1 1 calc R U . . .
H55B H 0.467761 0.105907 0.470741 0.048 Uiso 1 1 calc R U . . .
H55C H 0.541814 0.172900 0.425740 0.048 Uiso 1 1 calc R U . . .
C56 C 0.7227(3) 0.2028(3) 0.09032(17) 0.0284(8) Uani 1 1 d . . . . .
H56 H 0.659165 0.189876 0.111761 0.034 Uiso 1 1 calc R U . . .
C57 C 0.8273(3) 0.0842(3) 0.44974(17) 0.0312(8) Uani 1 1 d . . . . .
H57 H 0.880111 0.141639 0.476573 0.037 Uiso 1 1 calc R U . . .
C58 C 0.9251(3) 0.2510(3) 0.09563(17) 0.0265(8) Uani 1 1 d . . . . .
H58 H 1.001458 0.271081 0.120731 0.032 Uiso 1 1 calc R U . . .
C59 C 0.9826(4) 0.3622(3) 0.46009(18) 0.0402(10) Uani 1 1 d . . . . .
C60 C 0.8592(3) 0.5014(3) 0.16843(18) 0.0303(8) Uani 1 1 d . . . . .
C61 C 1.0582(3) 0.3183(3) 0.42582(19) 0.0346(9) Uani 1 1 d . . . . .
C62 C 0.3793(3) -0.0655(3) 0.37349(19) 0.0333(9) Uani 1 1 d . . . . .
H62A H 0.312315 -0.095197 0.338436 0.050 Uiso 1 1 calc R U . . .
H62B H 0.361181 -0.077465 0.417159 0.050 Uiso 1 1 calc R U . . .
H62C H 0.444990 -0.102330 0.367649 0.050 Uiso 1 1 calc R U . . .
C63 C 0.3037(3) 0.1135(3) 0.3751(2) 0.0373(9) Uani 1 1 d . . . . .
H63A H 0.326376 0.192993 0.381538 0.056 Uiso 1 1 calc R U . . .
H63B H 0.272679 0.089134 0.413316 0.056 Uiso 1 1 calc R U . . .
H63C H 0.244546 0.093816 0.334338 0.056 Uiso 1 1 calc R U . . .
C64 C 0.7951(4) 0.2149(3) -0.01012(18) 0.0436(11) Uani 1 1 d . . . . .
H64 H 0.781887 0.208629 -0.057393 0.052 Uiso 1 1 calc R U . . .
C65 C 0.3885(3) -0.1203(3) 0.21248(19) 0.0330(8) Uani 1 1 d . . . . .
H65A H 0.465604 -0.117419 0.202273 0.049 Uiso 1 1 calc R U . . .
H65B H 0.332598 -0.167859 0.177656 0.049 Uiso 1 1 calc R U . . .
H65C H 0.388503 -0.149382 0.255571 0.049 Uiso 1 1 calc R U . . .
B66 B 0.9157(3) 0.3471(3) 0.24222(19) 0.0219(8) Uani 1 1 d . . . . .
C67 C 0.9897(4) 0.6592(3) 0.1599(2) 0.0410(10) Uani 1 1 d . . . . .
C69 C 1.0508(3) 0.5184(3) 0.22405(19) 0.0333(9) Uani 1 1 d . . . . .
C70 C 0.5253(4) 0.3052(3) 0.3397(2) 0.0425(10) Uani 1 1 d . . . . .
H70A H 0.477439 0.296331 0.373260 0.064 Uiso 1 1 calc R U . . .
H70B H 0.537681 0.382273 0.331425 0.064 Uiso 1 1 calc R U . . .
H70C H 0.599786 0.281231 0.355956 0.064 Uiso 1 1 calc R U . . .
C71 C 0.9051(4) 0.2435(3) 0.02660(18) 0.0362(9) Uani 1 1 d . . . . .
H71 H 0.967734 0.258303 0.004681 0.043 Uiso 1 1 calc R U . . .
C72 C 0.8216(3) -0.0212(3) 0.46854(17) 0.0335(9) Uani 1 1 d . . . . .
H72 H 0.870346 -0.036450 0.508009 0.040 Uiso 1 1 calc R U . . .
C73 C 0.7034(4) 0.1951(3) 0.02155(19) 0.0417(10) Uani 1 1 d . . . . .
H73 H 0.627225 0.176205 -0.003941 0.050 Uiso 1 1 calc R U . . .
C75 C 1.0755(4) 0.6189(3) 0.2006(2) 0.0452(11) Uani 1 1 d . . . . .
C78 C 0.2280(3) -0.0103(4) 0.2222(2) 0.0385(9) Uani 1 1 d . . . . .
H78A H 0.217898 -0.043254 0.263030 0.058 Uiso 1 1 calc R U . . .
H78B H 0.178362 -0.055081 0.183620 0.058 Uiso 1 1 calc R U . . .
H78C H 0.207080 0.063590 0.224240 0.058 Uiso 1 1 calc R U . . .
C79 C 0.8815(4) 0.6014(3) 0.1438(2) 0.0409(10) Uani 1 1 d . . . . .
Cl1 Cl 0.24350(14) 0.65513(15) 0.40158(10) 0.0930(5) Uani 1 1 d . . . . .
C68 C 0.5267(4) 0.6192(3) 0.3330(3) 0.0537(12) Uani 1 1 d . . . . .
H68 H 0.548854 0.616770 0.291002 0.064 Uiso 1 1 calc R U . . .
C76 C 0.4156(4) 0.6319(4) 0.3368(3) 0.0517(11) Uani 1 1 d . . . . .
H76 H 0.360841 0.638276 0.297676 0.062 Uiso 1 1 calc R U . . .
C77 C 0.3841(4) 0.6355(4) 0.3980(3) 0.0545(12) Uani 1 1 d . . . . .
C80 C 0.5721(5) 0.6123(4) 0.4499(3) 0.0766(18) Uani 1 1 d . . . . .
H80 H 0.626485 0.604481 0.488957 0.092 Uiso 1 1 calc R U . . .
C82 C 0.6046(4) 0.6100(4) 0.3886(3) 0.0619(14) Uani 1 1 d . . . . .
H82 H 0.681521 0.602040 0.385737 0.074 Uiso 1 1 calc R U . . .
C83 C 0.4601(6) 0.6259(4) 0.4542(3) 0.0709(16) Uani 1 1 d . . . . .
H83 H 0.437488 0.628527 0.496036 0.085 Uiso 1 1 calc R U . . .
Cl41 Cl 0.1363(2) 0.4612(2) 0.0533(2) 0.0940(12) Uani 0.5 1 d . . P . .
C81 C 0.2844(7) 0.4966(6) 0.0762(4) 0.0395(19) Uani 0.5 1 d . . P . .
C84 C 0.3568(9) 0.4185(7) 0.0628(5) 0.061(3) Uani 0.5 1 d . . P . .
H84 H 0.324794 0.347280 0.042051 0.074 Uiso 0.5 1 calc R U P . .
C85 C 0.3343(10) 0.5899(8) 0.1125(6) 0.068(3) Uani 0.5 1 d . . P . .
H85 H 0.288465 0.639154 0.128093 0.081 Uiso 0.5 1 calc R U P . .
C86 C 0.4512(10) 0.6144(9) 0.1270(8) 0.094(5) Uani 0.5 1 d . . P . .
H86 H 0.485296 0.685740 0.146641 0.113 Uiso 0.5 1 calc R U P . .
C87 C 0.5104(9) 0.5519(9) 0.1163(6) 0.072(3) Uani 0.5 1 d . . P . .
H87 H 0.590782 0.572087 0.132928 0.086 Uiso 0.5 1 calc R U P . .
C88 C 0.4738(10) 0.4489(9) 0.0808(6) 0.068(3) Uani 0.5 1 d . . P . .
H88 H 0.526546 0.402919 0.069878 0.082 Uiso 0.5 1 calc R U P . .
C2 C 0.3432(4) 0.2694(3) 0.2527(2) 0.0421(10) Uani 1 1 d . . . . .
H2A H 0.307788 0.234015 0.207999 0.063 Uiso 1 1 calc R U . . .
H2B H 0.350708 0.349020 0.252037 0.063 Uiso 1 1 calc R U . . .
H2C H 0.294665 0.246601 0.284087 0.063 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'
Cl Cl 0.1484 0.1585 '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
C21 P1 C46 110.80(15) . . ?
C21 P1 C49 107.25(15) . . ?
C21 P1 C50 107.63(15) . . ?
C49 P1 C46 109.54(15) . . ?
C50 P1 C46 110.25(15) . . ?
C50 P1 C49 111.32(16) . . ?
C21 C16 H16 115.0 . . ?
C21 C16 B47 130.1(3) . . ?
B47 C16 H16 115.0 . . ?
C44 C20 B66 119.9(3) . . ?
C48 C20 C44 115.7(3) . . ?
C48 C20 B66 124.3(3) . . ?
C16 C21 P1 118.5(2) . . ?
C16 C21 C24 120.4(3) . . ?
C24 C21 P1 121.1(2) . . ?
C25 C22 B47 117.4(3) . . ?
C33 C22 C25 113.5(3) . . ?
C33 C22 B47 128.8(3) . . ?
C28 C24 C21 121.2(3) . . ?
C28 C24 C42 118.3(3) . . ?
C42 C24 C21 120.5(3) . . ?
F3 C25 C22 119.2(3) . . ?
F3 C25 C35 116.0(3) . . ?
C35 C25 C22 124.8(3) . . ?
F10 C27 C34 120.5(3) . . ?
F10 C27 C37 120.1(3) . . ?
C37 C27 C34 119.4(3) . . ?
C24 C28 H28 119.5 . . ?
C57 C28 C24 121.1(3) . . ?
C57 C28 H28 119.5 . . ?
C39 C29 H29 112.8 . . ?
C39 C29 B47 134.3(3) . . ?
B47 C29 H29 112.8 . . ?
C42 C30 H30 120.0 . . ?
C72 C30 H30 120.0 . . ?
C72 C30 C42 120.1(3) . . ?
C34 C31 C38 113.4(3) . . ?
C34 C31 B47 127.8(3) . . ?
C38 C31 B47 118.4(3) . . ?
F7 C32 C37 119.9(3) . . ?
F7 C32 C38 121.1(3) . . ?
C38 C32 C37 119.0(3) . . ?
F8 C33 C22 120.8(3) . . ?
F8 C33 C54 115.4(3) . . ?
C54 C33 C22 123.8(3) . . ?
F5 C34 C27 115.5(3) . . ?
F5 C34 C31 120.5(3) . . ?
C31 C34 C27 124.0(3) . . ?
F2 C35 C25 120.0(3) . . ?
F2 C35 C40 120.9(3) . . ?
C40 C35 C25 119.1(3) . . ?
C60 C36 B66 122.9(3) . . ?
C60 C36 C69 115.6(3) . . ?
C69 C36 B66 121.3(3) . . ?
F11 C37 C27 120.5(3) . . ?
F11 C37 C32 120.2(3) . . ?
C32 C37 C27 119.3(3) . . ?
F4 C38 C31 119.1(3) . . ?
F4 C38 C32 116.0(3) . . ?
C32 C38 C31 124.9(3) . . ?
C29 C39 C43 122.6(3) . . ?
C29 C39 B66 118.1(3) . . ?
C43 C39 B66 119.3(3) . . ?
F13 C40 C35 120.4(3) . . ?
F13 C40 C54 120.7(3) . . ?
C35 C40 C54 118.9(3) . . ?
C24 C42 C30 120.9(3) . . ?
C24 C42 H42 119.6 . . ?
C30 C42 H42 119.6 . . ?
C56 C43 C39 122.5(3) . . ?
C56 C43 C58 118.2(3) . . ?
C58 C43 C39 119.3(3) . . ?
F6 C44 C20 118.8(3) . . ?
F6 C44 C52 117.9(3) . . ?
C52 C44 C20 123.3(3) . . ?
C55 C46 P1 113.4(2) . . ?
C62 C46 P1 111.1(2) . . ?
C62 C46 C55 106.0(3) . . ?
C62 C46 C63 108.8(3) . . ?
C63 C46 P1 110.6(2) . . ?
C63 C46 C55 106.7(3) . . ?
C16 B47 C22 115.6(3) . . ?
C16 B47 C31 113.1(2) . . ?
C29 B47 C16 99.1(2) . . ?
C29 B47 C22 113.2(3) . . ?
C29 B47 C31 114.6(3) . . ?
C31 B47 C22 101.9(2) . . ?
F9 C48 C20 119.2(3) . . ?
F9 C48 C61 118.3(3) . . ?
C61 C48 C20 122.4(3) . . ?
C53 C49 P1 113.1(2) . . ?
C65 C49 P1 109.1(2) . . ?
C65 C49 C53 107.2(3) . . ?
C65 C49 C78 109.6(3) . . ?
C78 C49 P1 112.3(3) . . ?
C78 C49 C53 105.4(3) . . ?
C51 C50 P1 110.9(2) . . ?
C51 C50 C2 108.4(3) . . ?
C70 C50 P1 109.7(3) . . ?
C70 C50 C51 106.3(3) . . ?
C70 C50 C2 108.5(3) . . ?
C2 C50 P1 112.8(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F18 C52 C44 120.7(4) . . ?
F18 C52 C59 119.9(3) . . ?
C59 C52 C44 119.4(3) . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F12 C54 C33 120.6(3) . . ?
F12 C54 C40 119.5(3) . . ?
C40 C54 C33 119.9(3) . . ?
C46 C55 H55A 109.5 . . ?
C46 C55 H55B 109.5 . . ?
C46 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C43 C56 H56 119.5 . . ?
C73 C56 C43 120.9(3) . . ?
C73 C56 H56 119.5 . . ?
C28 C57 H57 119.7 . . ?
C72 C57 C28 120.5(3) . . ?
C72 C57 H57 119.7 . . ?
C43 C58 H58 119.7 . . ?
C71 C58 C43 120.5(3) . . ?
C71 C58 H58 119.7 . . ?
F15 C59 C52 120.6(4) . . ?
F15 C59 C61 119.9(4) . . ?
C52 C59 C61 119.5(3) . . ?
F19 C60 C36 119.5(3) . . ?
F19 C60 C79 117.8(3) . . ?
C36 C60 C79 122.6(4) . . ?
F17 C61 C48 120.6(4) . . ?
F17 C61 C59 119.8(3) . . ?
C48 C61 C59 119.6(3) . . ?
C46 C62 H62A 109.5 . . ?
C46 C62 H62B 109.5 . . ?
C46 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C46 C63 H63A 109.5 . . ?
C46 C63 H63B 109.5 . . ?
C46 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C71 C64 H64 119.9 . . ?
C71 C64 C73 120.1(3) . . ?
C73 C64 H64 119.9 . . ?
C49 C65 H65A 109.5 . . ?
C49 C65 H65B 109.5 . . ?
C49 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C20 B66 C36 115.8(3) . . ?
C39 B66 C20 120.0(3) . . ?
C39 B66 C36 124.1(3) . . ?
F23 C67 C75 119.7(4) . . ?
F23 C67 C79 120.3(4) . . ?
C79 C67 C75 120.0(3) . . ?
F14 C69 C36 119.5(3) . . ?
F14 C69 C75 117.4(3) . . ?
C36 C69 C75 123.1(4) . . ?
C50 C70 H70A 109.5 . . ?
C50 C70 H70B 109.5 . . ?
C50 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C58 C71 H71 119.9 . . ?
C64 C71 C58 120.2(3) . . ?
C64 C71 H71 119.9 . . ?
C30 C72 H72 120.5 . . ?
C57 C72 C30 119.1(3) . . ?
C57 C72 H72 120.5 . . ?
C56 C73 H73 120.0 . . ?
C64 C73 C56 120.0(4) . . ?
C64 C73 H73 120.0 . . ?
F45 C75 C67 119.6(4) . . ?
F45 C75 C69 121.4(4) . . ?
C67 C75 C69 119.0(4) . . ?
C49 C78 H78A 109.5 . . ?
C49 C78 H78B 109.5 . . ?
C49 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
F26 C79 C60 120.8(4) . . ?
F26 C79 C67 119.4(3) . . ?
C67 C79 C60 119.7(4) . . ?
C76 C68 H68 119.8 . . ?
C82 C68 H68 119.8 . . ?
C82 C68 C76 120.3(5) . . ?
C68 C76 H76 120.3 . . ?
C68 C76 C77 119.5(5) . . ?
C77 C76 H76 120.3 . . ?
C76 C77 Cl1 118.4(4) . . ?
C83 C77 Cl1 120.3(4) . . ?
C83 C77 C76 121.3(5) . . ?
C82 C80 H80 120.0 . . ?
C82 C80 C83 120.0(6) . . ?
C83 C80 H80 120.0 . . ?
C68 C82 C80 119.9(5) . . ?
C68 C82 H82 120.0 . . ?
C80 C82 H82 120.0 . . ?
C77 C83 C80 119.0(6) . . ?
C77 C83 H83 120.5 . . ?
C80 C83 H83 120.5 . . ?
C84 C81 Cl41 119.3(6) . . ?
C85 C81 Cl41 122.6(7) . . ?
C85 C81 C84 117.7(9) . . ?
C81 C84 H84 120.9 . . ?
C88 C84 C81 118.1(8) . . ?
C88 C84 H84 120.9 . . ?
C81 C85 H85 120.1 . . ?
C81 C85 C86 119.7(10) . . ?
C86 C85 H85 120.1 . . ?
C85 C86 H86 118.8 . . ?
C87 C86 C85 122.4(10) . . ?
C87 C86 H86 118.8 . . ?
C86 C87 H87 117.3 . . ?
C86 C87 C88 125.5(10) . . ?
C88 C87 H87 117.3 . . ?
C84 C88 C87 115.6(10) . . ?
C84 C88 H88 122.2 . . ?
C87 C88 H88 122.2 . . ?
C50 C2 H2A 109.5 . . ?
C50 C2 H2B 109.5 . . ?
C50 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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 C21 1.842(3) . ?
P1 C46 1.912(3) . ?
P1 C49 1.904(3) . ?
P1 C50 1.901(3) . ?
F2 C35 1.346(4) . ?
F3 C25 1.350(4) . ?
F4 C38 1.349(4) . ?
F5 C34 1.355(4) . ?
F6 C44 1.349(4) . ?
F7 C32 1.339(4) . ?
F8 C33 1.357(4) . ?
F9 C48 1.340(4) . ?
F10 C27 1.340(4) . ?
F11 C37 1.346(4) . ?
F12 C54 1.349(4) . ?
F13 C40 1.349(4) . ?
F14 C69 1.345(4) . ?
F15 C59 1.338(4) . ?
C16 H16 0.9500 . ?
C16 C21 1.352(4) . ?
C16 B47 1.637(4) . ?
F17 C61 1.346(4) . ?
F18 C52 1.350(4) . ?
F19 C60 1.337(4) . ?
C20 C44 1.384(5) . ?
C20 C48 1.379(5) . ?
C20 B66 1.586(5) . ?
C21 C24 1.500(4) . ?
C22 C25 1.385(4) . ?
C22 C33 1.385(5) . ?
C22 B47 1.653(5) . ?
F23 C67 1.341(4) . ?
C24 C28 1.387(4) . ?
C24 C42 1.393(4) . ?
C25 C35 1.379(5) . ?
F26 C79 1.344(5) . ?
C27 C34 1.389(5) . ?
C27 C37 1.378(5) . ?
C28 H28 0.9500 . ?
C28 C57 1.386(5) . ?
C29 H29 0.9500 . ?
C29 C39 1.371(4) . ?
C29 B47 1.609(5) . ?
C30 H30 0.9500 . ?
C30 C42 1.394(5) . ?
C30 C72 1.391(5) . ?
C31 C34 1.385(5) . ?
C31 C38 1.393(4) . ?
C31 B47 1.646(5) . ?
C32 C37 1.377(5) . ?
C32 C38 1.373(5) . ?
C33 C54 1.381(5) . ?
C35 C40 1.372(5) . ?
C36 C60 1.373(5) . ?
C36 B66 1.587(5) . ?
C36 C69 1.381(5) . ?
C39 C43 1.494(4) . ?
C39 B66 1.530(5) . ?
C40 C54 1.376(5) . ?
C42 H42 0.9500 . ?
C43 C56 1.392(5) . ?
C43 C58 1.400(5) . ?
C44 C52 1.372(5) . ?
F45 C75 1.339(5) . ?
C46 C55 1.545(5) . ?
C46 C62 1.532(5) . ?
C46 C63 1.544(5) . ?
C48 C61 1.375(5) . ?
C49 C53 1.553(5) . ?
C49 C65 1.542(5) . ?
C49 C78 1.547(5) . ?
C50 C51 1.543(5) . ?
C50 C70 1.536(6) . ?
C50 C2 1.551(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C59 1.360(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C73 1.382(5) . ?
C57 H57 0.9500 . ?
C57 C72 1.385(5) . ?
C58 H58 0.9500 . ?
C58 C71 1.387(5) . ?
C59 C61 1.387(6) . ?
C60 C79 1.385(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C71 1.373(6) . ?
C64 C73 1.382(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C67 C75 1.365(6) . ?
C67 C79 1.363(6) . ?
C69 C75 1.384(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
Cl1 C77 1.744(5) . ?
C68 H68 0.9500 . ?
C68 C76 1.374(6) . ?
C68 C82 1.350(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.379(7) . ?
C77 C83 1.348(7) . ?
C80 H80 0.9500 . ?
C80 C82 1.388(8) . ?
C80 C83 1.389(8) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
Cl41 C81 1.731(8) . ?
C81 C84 1.425(13) . ?
C81 C85 1.333(12) . ?
C84 H84 0.9500 . ?
C84 C88 1.371(14) . ?
C85 H85 0.9500 . ?
C85 C86 1.359(15) . ?
C86 H86 0.9500 . ?
C86 C87 1.152(15) . ?
C87 H87 0.9500 . ?
C87 C88 1.397(15) . ?
C88 H88 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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 C21 C24 C28 -93.2(3) . . . . ?
P1 C21 C24 C42 89.7(3) . . . . ?
F2 C35 C40 F13 -0.5(5) . . . . ?
F2 C35 C40 C54 178.3(3) . . . . ?
F3 C25 C35 F2 0.7(4) . . . . ?
F3 C25 C35 C40 179.1(3) . . . . ?
F6 C44 C52 F18 -1.5(5) . . . . ?
F6 C44 C52 C59 178.8(3) . . . . ?
F7 C32 C37 F11 1.7(5) . . . . ?
F7 C32 C37 C27 -179.4(3) . . . . ?
F7 C32 C38 F4 0.1(4) . . . . ?
F7 C32 C38 C31 -179.4(3) . . . . ?
F8 C33 C54 F12 -0.2(5) . . . . ?
F8 C33 C54 C40 179.8(3) . . . . ?
F9 C48 C61 F17 -0.5(5) . . . . ?
F9 C48 C61 C59 -179.4(3) . . . . ?
F10 C27 C34 F5 1.0(5) . . . . ?
F10 C27 C34 C31 179.3(3) . . . . ?
F10 C27 C37 F11 -1.4(5) . . . . ?
F10 C27 C37 C32 179.8(3) . . . . ?
F13 C40 C54 F12 -1.4(5) . . . . ?
F13 C40 C54 C33 178.6(3) . . . . ?
F14 C69 C75 F45 -0.8(6) . . . . ?
F14 C69 C75 C67 178.4(4) . . . . ?
F15 C59 C61 F17 -0.5(5) . . . . ?
F15 C59 C61 C48 178.4(3) . . . . ?
C16 C21 C24 C28 86.3(4) . . . . ?
C16 C21 C24 C42 -90.9(4) . . . . ?
F18 C52 C59 F15 0.9(6) . . . . ?
F18 C52 C59 C61 -179.5(3) . . . . ?
F19 C60 C79 F26 -0.6(6) . . . . ?
F19 C60 C79 C67 177.1(4) . . . . ?
C20 C44 C52 F18 -179.0(3) . . . . ?
C20 C44 C52 C59 1.2(5) . . . . ?
C20 C48 C61 F17 179.6(3) . . . . ?
C20 C48 C61 C59 0.6(5) . . . . ?
C21 C16 B47 C22 157.6(3) . . . . ?
C21 C16 B47 C29 -81.1(4) . . . . ?
C21 C16 B47 C31 40.7(4) . . . . ?
C21 C24 C28 C57 -178.1(3) . . . . ?
C21 C24 C42 C30 177.2(3) . . . . ?
C22 C25 C35 F2 -178.6(3) . . . . ?
C22 C25 C35 C40 -0.2(5) . . . . ?
C22 C33 C54 F12 -179.2(3) . . . . ?
C22 C33 C54 C40 0.8(5) . . . . ?
F23 C67 C75 F45 -0.5(7) . . . . ?
F23 C67 C75 C69 -179.8(4) . . . . ?
F23 C67 C79 F26 -2.0(6) . . . . ?
F23 C67 C79 C60 -179.8(4) . . . . ?
C24 C28 C57 C72 1.0(5) . . . . ?
C25 C22 C33 F8 180.0(3) . . . . ?
C25 C22 C33 C54 -1.0(5) . . . . ?
C25 C22 B47 C16 170.4(3) . . . . ?
C25 C22 B47 C29 57.0(4) . . . . ?
C25 C22 B47 C31 -66.5(3) . . . . ?
C25 C35 C40 F13 -178.9(3) . . . . ?
C25 C35 C40 C54 -0.1(5) . . . . ?
C28 C24 C42 C30 -0.1(5) . . . . ?
C28 C57 C72 C30 -0.1(5) . . . . ?
C29 C39 C43 C56 62.9(4) . . . . ?
C29 C39 C43 C58 -118.8(3) . . . . ?
C29 C39 B66 C20 0.6(5) . . . . ?
C29 C39 B66 C36 -176.3(3) . . . . ?
C33 C22 C25 F3 -178.6(3) . . . . ?
C33 C22 C25 C35 0.8(5) . . . . ?
C33 C22 B47 C16 -16.0(5) . . . . ?
C33 C22 B47 C29 -129.4(3) . . . . ?
C33 C22 B47 C31 107.0(3) . . . . ?
C34 C27 C37 F11 178.4(3) . . . . ?
C34 C27 C37 C32 -0.5(5) . . . . ?
C34 C31 C38 F4 178.9(3) . . . . ?
C34 C31 C38 C32 -1.6(5) . . . . ?
C34 C31 B47 C16 -125.3(3) . . . . ?
C34 C31 B47 C22 110.0(3) . . . . ?
C34 C31 B47 C29 -12.7(4) . . . . ?
C35 C40 C54 F12 179.8(3) . . . . ?
C35 C40 C54 C33 -0.2(5) . . . . ?
C36 C60 C79 F26 -177.5(3) . . . . ?
C36 C60 C79 C67 0.3(6) . . . . ?
C36 C69 C75 F45 179.6(4) . . . . ?
C36 C69 C75 C67 -1.2(7) . . . . ?
C37 C27 C34 F5 -178.7(3) . . . . ?
C37 C27 C34 C31 -0.4(5) . . . . ?
C37 C32 C38 F4 -179.7(3) . . . . ?
C37 C32 C38 C31 0.8(5) . . . . ?
C38 C31 C34 F5 179.6(3) . . . . ?
C38 C31 C34 C27 1.4(5) . . . . ?
C38 C31 B47 C16 62.3(4) . . . . ?
C38 C31 B47 C22 -62.4(3) . . . . ?
C38 C31 B47 C29 174.9(3) . . . . ?
C38 C32 C37 F11 -178.5(3) . . . . ?
C38 C32 C37 C27 0.3(5) . . . . ?
C39 C29 B47 C16 -97.1(4) . . . . ?
C39 C29 B47 C22 26.0(5) . . . . ?
C39 C29 B47 C31 142.2(3) . . . . ?
C39 C43 C56 C73 -179.8(3) . . . . ?
C39 C43 C58 C71 -180.0(3) . . . . ?
C42 C24 C28 C57 -0.9(5) . . . . ?
C42 C30 C72 C57 -0.8(5) . . . . ?
C43 C39 B66 C20 -177.3(3) . . . . ?
C43 C39 B66 C36 5.7(5) . . . . ?
C43 C56 C73 C64 -0.7(6) . . . . ?
C43 C58 C71 C64 0.2(5) . . . . ?
C44 C20 C48 F9 -179.3(3) . . . . ?
C44 C20 C48 C61 0.7(5) . . . . ?
C44 C20 B66 C36 77.4(4) . . . . ?
C44 C20 B66 C39 -99.8(4) . . . . ?
C44 C52 C59 F15 -179.3(3) . . . . ?
C44 C52 C59 C61 0.2(6) . . . . ?
C46 P1 C21 C16 168.5(2) . . . . ?
C46 P1 C21 C24 -12.1(3) . . . . ?
B47 C16 C21 P1 172.8(2) . . . . ?
B47 C16 C21 C24 -6.6(5) . . . . ?
B47 C22 C25 F3 -4.1(4) . . . . ?
B47 C22 C25 C35 175.3(3) . . . . ?
B47 C22 C33 F8 6.3(5) . . . . ?
B47 C22 C33 C54 -174.8(3) . . . . ?
B47 C29 C39 C43 -6.3(5) . . . . ?
B47 C29 C39 B66 175.8(3) . . . . ?
B47 C31 C34 F5 6.9(5) . . . . ?
B47 C31 C34 C27 -171.3(3) . . . . ?
B47 C31 C38 F4 -7.7(4) . . . . ?
B47 C31 C38 C32 171.8(3) . . . . ?
C48 C20 C44 F6 -179.2(3) . . . . ?
C48 C20 C44 C52 -1.7(5) . . . . ?
C48 C20 B66 C36 -107.2(4) . . . . ?
C48 C20 B66 C39 75.6(4) . . . . ?
C49 P1 C21 C16 49.0(3) . . . . ?
C49 P1 C21 C24 -131.6(2) . . . . ?
C50 P1 C21 C16 -70.9(3) . . . . ?
C50 P1 C21 C24 108.5(3) . . . . ?
C52 C59 C61 F17 180.0(3) . . . . ?
C52 C59 C61 C48 -1.1(6) . . . . ?
C56 C43 C58 C71 -1.6(5) . . . . ?
C58 C43 C56 C73 1.9(5) . . . . ?
C60 C36 B66 C20 -121.2(4) . . . . ?
C60 C36 B66 C39 55.9(5) . . . . ?
C60 C36 C69 F14 -178.8(3) . . . . ?
C60 C36 C69 C75 0.8(6) . . . . ?
B66 C20 C44 F6 -3.5(4) . . . . ?
B66 C20 C44 C52 174.1(3) . . . . ?
B66 C20 C48 F9 5.2(5) . . . . ?
B66 C20 C48 C61 -174.8(3) . . . . ?
B66 C36 C60 F19 -1.8(5) . . . . ?
B66 C36 C60 C79 175.0(3) . . . . ?
B66 C36 C69 F14 5.8(5) . . . . ?
B66 C36 C69 C75 -174.6(4) . . . . ?
B66 C39 C43 C56 -119.3(3) . . . . ?
B66 C39 C43 C58 59.0(4) . . . . ?
C69 C36 C60 F19 -177.1(3) . . . . ?
C69 C36 C60 C79 -0.3(5) . . . . ?
C69 C36 B66 C20 53.8(4) . . . . ?
C69 C36 B66 C39 -129.1(4) . . . . ?
C71 C64 C73 C56 -0.8(6) . . . . ?
C72 C30 C42 C24 0.9(5) . . . . ?
C73 C64 C71 C58 1.1(6) . . . . ?
C75 C67 C79 F26 177.1(4) . . . . ?
C75 C67 C79 C60 -0.7(6) . . . . ?
C79 C67 C75 F45 -179.6(4) . . . . ?
C79 C67 C75 C69 1.1(7) . . . . ?
Cl1 C77 C83 C80 -178.9(4) . . . . ?
C68 C76 C77 Cl1 178.4(3) . . . . ?
C68 C76 C77 C83 -0.4(7) . . . . ?
C76 C68 C82 C80 0.7(7) . . . . ?
C76 C77 C83 C80 0.0(7) . . . . ?
C82 C68 C76 C77 0.1(7) . . . . ?
C82 C80 C83 C77 0.8(8) . . . . ?
C83 C80 C82 C68 -1.2(7) . . . . ?
Cl41 C81 C84 C88 179.3(8) . . . . ?
Cl41 C81 C85 C86 -177.9(10) . . . . ?
C81 C84 C88 C87 5.5(16) . . . . ?
C81 C85 C86 C87 -10(2) . . . . ?
C84 C81 C85 C86 9.5(17) . . . . ?
C85 C81 C84 C88 -7.8(15) . . . . ?
C85 C86 C87 C88 8(3) . . . . ?
C86 C87 C88 C84 -6(2) . . . . ?
