#------------------------------------------------------------------------------
#$Date: 2023-08-02 00:58:50 +0300 (Wed, 02 Aug 2023) $
#$Revision: 285406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131962.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_7131962
loop_
_publ_author_name
'Mandal, Dipendu'
'Qu, Zheng-wang'
'Grimme, Stefan'
'Stephan, Douglas W.'
_publ_section_title
;
 Electron-deficient cyclopropenium cations as Lewis acids in FLP chemistry
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02684A
_journal_year                    2023
_chemical_formula_moiety         'C42 H50 O P, B C24 F20'
_chemical_formula_sum            'C66 H50 B F20 O P'
_chemical_formula_weight         1280.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-04-25 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.913(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6810(19)
_cell_length_b                   18.2999(17)
_cell_length_c                   17.4184(14)
_cell_measurement_reflns_used    4882
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      19.30
_cell_measurement_theta_min      2.22
_cell_volume                     5847.0(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.2751
_diffrn_reflns_av_unetI/netI     0.1560
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            110468
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.110
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       NEDDLE
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         10290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.0887
_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)+(0.0636P)²+16.6930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5133
_reflns_number_total             10290
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02684a2.cif
_cod_data_source_block           1_CCDC7
_cod_database_code               7131962
_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   0.998
_shelx_estimated_absorpt_t_min   0.992
_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:
 C38(H38), C50(H50), C51(H51), C55(H55), C56(H56), C57(H57), C58(H58),
 C60(H60), C61(H61), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C75(H75),
  C77(H77), C82(H82), C83(H83), C85(H85), C86(H86)
2.b Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C76(H76A,H76B,
 H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,
 H81B,H81C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.17503(11) 0.54904(9) 0.69497(10) 0.0279(4) Uani 1 1 d . . . . .
C19 C 0.2487(4) 0.6826(3) 0.6592(3) 0.0239(15) Uani 1 1 d . . . . .
O23 O 0.4110(3) 0.8382(3) 0.7326(3) 0.0564(16) Uani 1 1 d . . . . .
C27 C 0.1450(4) 0.6881(3) 0.4978(4) 0.0252(15) Uani 1 1 d . . . . .
C34 C 0.1149(4) 0.7628(3) 0.5153(4) 0.0268(16) Uani 1 1 d . . . . .
C36 C 0.1289(4) 0.6581(3) 0.4169(4) 0.0267(16) Uani 1 1 d . . . . .
C38 C 0.2321(4) 0.7448(3) 0.6998(4) 0.0307(17) Uani 1 1 d . . . . .
H38 H 0.184177 0.750940 0.709825 0.037 Uiso 1 1 calc R U . . .
C41 C 0.0491(4) 0.7972(3) 0.5300(4) 0.0283(16) Uani 1 1 d . . . . .
C42 C 0.1836(4) 0.7627(3) 0.5108(3) 0.0241(15) Uani 1 1 d . . . . .
C48 C 0.1926(4) 0.6252(3) 0.6315(4) 0.0243(15) Uani 1 1 d . . . . .
C50 C 0.0733(4) 0.6854(3) 0.3587(4) 0.0319(17) Uani 1 1 d . . . . .
H50 H 0.042977 0.723350 0.371564 0.038 Uiso 1 1 calc R U . . .
C51 C 0.3720(4) 0.7284(4) 0.6698(4) 0.0372(18) Uani 1 1 d . . . . .
H51 H 0.419596 0.722590 0.658967 0.045 Uiso 1 1 calc R U . . .
C52 C 0.3543(5) 0.7895(4) 0.7113(4) 0.041(2) Uani 1 1 d . . . . .
C54 C 0.1923(5) 0.4567(4) 0.5682(4) 0.046(2) Uani 1 1 d . . . . .
H54A H 0.182291 0.497064 0.530761 0.069 Uiso 1 1 calc R U . . .
H54B H 0.181275 0.410150 0.540663 0.069 Uiso 1 1 calc R U . . .
H54C H 0.243758 0.457654 0.593608 0.069 Uiso 1 1 calc R U . . .
C55 C 0.3185(4) 0.6768(3) 0.6451(4) 0.0289(16) Uani 1 1 d . . . . .
H55 H 0.330427 0.635435 0.616998 0.035 Uiso 1 1 calc R U . . .
C56 C 0.0466(4) 0.8729(4) 0.5426(4) 0.0353(18) Uani 1 1 d . . . . .
H56 H 0.088306 0.902368 0.541781 0.042 Uiso 1 1 calc R U . . .
C57 C 0.1511(4) 0.6302(3) 0.5599(4) 0.0270(16) Uani 1 1 d . . . . .
H57 H 0.119633 0.589639 0.545892 0.032 Uiso 1 1 calc R U . . .
C58 C 0.3051(4) 0.7603(4) 0.4762(4) 0.042(2) Uani 1 1 d . . . . .
H58 H 0.295646 0.712555 0.455141 0.051 Uiso 1 1 calc R U . . .
C59 C 0.2521(4) 0.7973(4) 0.5080(4) 0.0319(17) Uani 1 1 d . . . . .
C60 C 0.1590(5) 0.5754(4) 0.3187(4) 0.045(2) Uani 1 1 d . . . . .
H60 H 0.188824 0.537306 0.305098 0.054 Uiso 1 1 calc R U . . .
C61 C 0.0611(4) 0.6587(4) 0.2824(4) 0.0364(18) Uani 1 1 d . . . . .
H61 H 0.023075 0.678148 0.243887 0.044 Uiso 1 1 calc R U . . .
C63 C 0.1445(4) 0.4648(3) 0.6302(4) 0.0316(17) Uani 1 1 d . . . . .
C66 C -0.0135(4) 0.7565(4) 0.5314(4) 0.0382(18) Uani 1 1 d . . . . .
H66 H -0.012661 0.705336 0.522117 0.046 Uiso 1 1 calc R U . . .
C67 C 0.2849(4) 0.7975(4) 0.7257(4) 0.0393(19) Uani 1 1 d . . . . .
H67 H 0.272914 0.839172 0.753245 0.047 Uiso 1 1 calc R U . . .
C68 C 0.1713(4) 0.6016(4) 0.3949(4) 0.043(2) Uani 1 1 d . . . . .
H68 H 0.209068 0.580740 0.432725 0.051 Uiso 1 1 calc R U . . .
C69 C -0.0167(5) 0.9037(4) 0.5560(4) 0.046(2) Uani 1 1 d . . . . .
H69 H -0.018348 0.955052 0.563669 0.055 Uiso 1 1 calc R U . . .
C70 C 0.3855(5) 0.8626(6) 0.5061(5) 0.065(3) Uani 1 1 d . . . . .
H70 H 0.431748 0.884589 0.506868 0.078 Uiso 1 1 calc R U . . .
C71 C 0.0646(4) 0.4682(4) 0.5881(4) 0.047(2) Uani 1 1 d . . . . .
H71A H 0.032818 0.469752 0.626879 0.071 Uiso 1 1 calc R U . . .
H71B H 0.053066 0.424742 0.555159 0.071 Uiso 1 1 calc R U . . .
H71C H 0.056851 0.512109 0.555467 0.071 Uiso 1 1 calc R U . . .
C73 C 0.2449(5) 0.4745(4) 0.8333(4) 0.050(2) Uani 1 1 d . . . . .
H73A H 0.210581 0.497872 0.861729 0.075 Uiso 1 1 calc R U . . .
H73B H 0.290259 0.463090 0.869830 0.075 Uiso 1 1 calc R U . . .
H73C H 0.223472 0.429240 0.809050 0.075 Uiso 1 1 calc R U . . .
C74 C 0.2617(4) 0.5272(4) 0.7687(4) 0.0410(19) Uani 1 1 d . . . . .
C75 C 0.2669(4) 0.8685(4) 0.5361(4) 0.0397(19) Uani 1 1 d . . . . .
H75 H 0.230609 0.895185 0.555830 0.048 Uiso 1 1 calc R U . . .
C76 C 0.3180(4) 0.4919(4) 0.7266(5) 0.052(2) Uani 1 1 d . . . . .
H76A H 0.299614 0.444663 0.704885 0.077 Uiso 1 1 calc R U . . .
H76B H 0.363836 0.484558 0.763863 0.077 Uiso 1 1 calc R U . . .
H76C H 0.326683 0.523989 0.684249 0.077 Uiso 1 1 calc R U . . .
C77 C 0.1054(5) 0.6033(4) 0.2636(4) 0.045(2) Uani 1 1 d . . . . .
H77 H 0.097922 0.584828 0.211701 0.054 Uiso 1 1 calc R U . . .
C78 C 0.2995(5) 0.5952(4) 0.8122(4) 0.052(2) Uani 1 1 d . . . . .
H78A H 0.319621 0.625823 0.775345 0.078 Uiso 1 1 calc R U . . .
H78B H 0.338889 0.579220 0.854305 0.078 Uiso 1 1 calc R U . . .
H78C H 0.263725 0.623406 0.834493 0.078 Uiso 1 1 calc R U . . .
C79 C 0.1508(4) 0.3936(3) 0.6791(4) 0.043(2) Uani 1 1 d . . . . .
H79A H 0.202175 0.384301 0.701573 0.064 Uiso 1 1 calc R U . . .
H79B H 0.131146 0.352641 0.645441 0.064 Uiso 1 1 calc R U . . .
H79C H 0.123158 0.398923 0.721319 0.064 Uiso 1 1 calc R U . . .
C80 C 0.0619(5) 0.5146(4) 0.7789(5) 0.059(3) Uani 1 1 d . . . . .
H80A H 0.037747 0.483538 0.735884 0.088 Uiso 1 1 calc R U . . .
H80B H 0.025585 0.533448 0.807763 0.088 Uiso 1 1 calc R U . . .
H80C H 0.098375 0.485895 0.814215 0.088 Uiso 1 1 calc R U . . .
C81 C 0.0420(4) 0.6223(4) 0.6885(5) 0.054(2) Uani 1 1 d . . . . .
H81A H 0.063879 0.666990 0.672009 0.081 Uiso 1 1 calc R U . . .
H81B H 0.001650 0.635277 0.714479 0.081 Uiso 1 1 calc R U . . .
H81C H 0.023699 0.592066 0.642529 0.081 Uiso 1 1 calc R U . . .
C82 C -0.0756(4) 0.7875(5) 0.5456(5) 0.052(2) Uani 1 1 d . . . . .
H82 H -0.117438 0.758275 0.546434 0.062 Uiso 1 1 calc R U . . .
C83 C 0.3331(5) 0.8997(5) 0.5354(5) 0.054(2) Uani 1 1 d . . . . .
H83 H 0.342865 0.947683 0.555434 0.065 Uiso 1 1 calc R U . . .
C84 C 0.0998(4) 0.5795(4) 0.7454(4) 0.043(2) Uani 1 1 d . . . . .
C85 C -0.0777(5) 0.8628(5) 0.5589(5) 0.055(2) Uani 1 1 d . . . . .
H85 H -0.120625 0.885253 0.569686 0.067 Uiso 1 1 calc R U . . .
C86 C 0.3716(5) 0.7939(6) 0.4755(5) 0.062(3) Uani 1 1 d . . . . .
H86 H 0.407746 0.769052 0.453763 0.074 Uiso 1 1 calc R U . . .
C87 C 0.1285(5) 0.6311(4) 0.8157(5) 0.062(3) Uani 1 1 d . . . . .
H87A H 0.161537 0.603967 0.856137 0.093 Uiso 1 1 calc R U . . .
H87B H 0.087217 0.649632 0.837305 0.093 Uiso 1 1 calc R U . . .
H87C H 0.154673 0.672252 0.797802 0.093 Uiso 1 1 calc R U . . .
C88 C 0.3908(6) 0.9085(4) 0.7586(6) 0.075(3) Uani 1 1 d . . . . .
H88A H 0.352194 0.929661 0.718966 0.113 Uiso 1 1 calc R U . . .
H88B H 0.433409 0.940810 0.766909 0.113 Uiso 1 1 calc R U . . .
H88C H 0.373178 0.902818 0.807829 0.113 Uiso 1 1 calc R U . . .
F1 F 0.48295(19) 0.30629(19) 0.43553(19) 0.0310(9) Uani 1 1 d . . . . .
F2 F 0.2406(2) 0.30787(19) 0.4622(2) 0.0347(10) Uani 1 1 d . . . . .
F3 F 0.3100(2) 0.18962(18) 0.2464(2) 0.0326(9) Uani 1 1 d . . . . .
F4 F 0.1887(2) 0.2292(2) 0.3188(2) 0.0375(10) Uani 1 1 d . . . . .
F5 F 0.4610(2) 0.39871(19) 0.29996(19) 0.0333(10) Uani 1 1 d . . . . .
F6 F 0.4227(2) 0.16589(19) 0.3752(2) 0.0362(10) Uani 1 1 d . . . . .
F7 F 0.2691(2) 0.45208(19) 0.4059(2) 0.0356(10) Uani 1 1 d . . . . .
F8 F 0.3110(2) 0.44295(19) 0.2581(2) 0.0361(10) Uani 1 1 d . . . . .
F9 F 0.3714(2) 0.15940(19) 0.1239(2) 0.0414(11) Uani 1 1 d . . . . .
F10 F 0.2362(2) 0.2105(2) 0.5745(2) 0.0491(12) Uani 1 1 d . . . . .
F11 F 0.5449(2) 0.3891(2) 0.5555(2) 0.0428(11) Uani 1 1 d . . . . .
F12 F 0.5201(2) 0.3680(2) 0.1770(2) 0.0402(10) Uani 1 1 d . . . . .
F13 F 0.3335(2) 0.53582(19) 0.5227(2) 0.0445(11) Uani 1 1 d . . . . .
F14 F 0.3231(3) 0.0892(2) 0.5887(2) 0.0559(13) Uani 1 1 d . . . . .
F15 F 0.4160(2) 0.0697(2) 0.4868(2) 0.0501(12) Uani 1 1 d . . . . .
F16 F 0.4772(2) 0.2486(2) 0.0876(2) 0.0432(11) Uani 1 1 d . . . . .
F17 F 0.4685(2) 0.5021(2) 0.6044(2) 0.0485(12) Uani 1 1 d . . . . .
F18 F 0.1924(2) 0.4816(2) 0.1548(2) 0.0521(12) Uani 1 1 d . . . . .
F20 F 0.0721(2) 0.2690(2) 0.2165(2) 0.0541(12) Uani 1 1 d . . . . .
F21 F 0.0703(2) 0.3952(3) 0.1334(2) 0.0610(13) Uani 1 1 d . . . . .
C22 C 0.3831(3) 0.2947(3) 0.2820(3) 0.0194(14) Uani 1 1 d . . . . .
C24 C 0.3300(4) 0.2417(3) 0.4109(3) 0.0232(15) Uani 1 1 d . . . . .
C25 C 0.3648(3) 0.2345(3) 0.2329(3) 0.0251(15) Uani 1 1 d . . . . .
C26 C 0.2522(4) 0.3986(4) 0.2506(4) 0.0287(16) Uani 1 1 d . . . . .
C28 C 0.4691(4) 0.3231(3) 0.1967(4) 0.0273(16) Uani 1 1 d . . . . .
C29 C 0.3711(4) 0.4774(3) 0.5022(4) 0.0316(18) Uani 1 1 d . . . . .
C30 C 0.2567(4) 0.3346(3) 0.2960(3) 0.0248(15) Uani 1 1 d . . . . .
B31 B 0.3361(4) 0.3113(4) 0.3496(4) 0.0245(18) Uani 1 1 d . . . . .
C32 C 0.2857(4) 0.2483(3) 0.4654(4) 0.0254(15) Uani 1 1 d . . . . .
C33 C 0.4435(4) 0.3633(3) 0.4546(3) 0.0244(15) Uani 1 1 d . . . . .
C35 C 0.3723(4) 0.1287(3) 0.4804(4) 0.0325(17) Uani 1 1 d . . . . .
C37 C 0.4371(4) 0.3372(3) 0.2600(3) 0.0241(15) Uani 1 1 d . . . . .
C39 C 0.3730(4) 0.3745(3) 0.4135(3) 0.0220(15) Uani 1 1 d . . . . .
C40 C 0.4763(4) 0.4040(4) 0.5179(4) 0.0292(16) Uani 1 1 d . . . . .
C43 C 0.3743(4) 0.1799(3) 0.4219(4) 0.0288(16) Uani 1 1 d . . . . .
C44 C 0.4480(4) 0.2624(4) 0.1507(3) 0.0283(16) Uani 1 1 d . . . . .
C45 C 0.3947(4) 0.2181(3) 0.1691(3) 0.0255(16) Uani 1 1 d . . . . .
C46 C 0.4390(4) 0.4625(3) 0.5416(4) 0.0329(18) Uani 1 1 d . . . . .
C47 C 0.1925(4) 0.4189(4) 0.1966(4) 0.0368(18) Uani 1 1 d . . . . .
C49 C 0.3389(4) 0.4345(3) 0.4386(4) 0.0269(16) Uani 1 1 d . . . . .
C53 C 0.2812(4) 0.1994(4) 0.5227(4) 0.0334(17) Uani 1 1 d . . . . .
C62 C 0.1935(4) 0.2936(4) 0.2814(4) 0.0286(16) Uani 1 1 d . . . . .
C64 C 0.3249(4) 0.1379(4) 0.5310(4) 0.0382(19) Uani 1 1 d . . . . .
C65 C 0.1321(4) 0.3132(4) 0.2273(4) 0.041(2) Uani 1 1 d . . . . .
C72 C 0.1308(4) 0.3772(4) 0.1849(4) 0.0390(19) 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'
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'
O O 0.0106 0.0060 '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
C48 P1 C63 108.6(3) . . ?
C48 P1 C74 109.7(3) . . ?
C48 P1 C84 106.8(3) . . ?
C74 P1 C63 110.2(3) . . ?
C84 P1 C63 110.3(3) . . ?
C84 P1 C74 111.2(3) . . ?
C38 C19 C48 121.5(6) . . ?
C55 C19 C38 117.4(6) . . ?
C55 C19 C48 121.1(6) . . ?
C52 O23 C88 115.5(7) . . ?
C34 C27 C42 50.1(4) . . ?
C36 C27 C34 120.0(5) . . ?
C36 C27 C42 118.1(5) . . ?
C36 C27 C57 113.4(5) . . ?
C57 C27 C34 117.8(5) . . ?
C57 C27 C42 123.3(5) . . ?
C41 C34 C27 141.3(6) . . ?
C42 C34 C27 65.3(5) . . ?
C42 C34 C41 153.3(6) . . ?
C50 C36 C27 123.0(6) . . ?
C50 C36 C68 116.5(6) . . ?
C68 C36 C27 120.5(6) . . ?
C19 C38 H38 119.6 . . ?
C67 C38 C19 120.9(7) . . ?
C67 C38 H38 119.6 . . ?
C56 C41 C34 120.8(6) . . ?
C66 C41 C34 121.0(6) . . ?
C66 C41 C56 118.2(7) . . ?
C34 C42 C27 64.6(5) . . ?
C34 C42 C59 153.7(6) . . ?
C59 C42 C27 141.3(6) . . ?
C19 C48 P1 122.0(4) . . ?
C57 C48 P1 118.1(5) . . ?
C57 C48 C19 119.9(5) . . ?
C36 C50 H50 119.0 . . ?
C61 C50 C36 122.1(6) . . ?
C61 C50 H50 119.0 . . ?
C52 C51 H51 120.7 . . ?
C55 C51 H51 120.7 . . ?
C55 C51 C52 118.6(7) . . ?
O23 C52 C51 114.2(7) . . ?
C67 C52 O23 125.7(7) . . ?
C67 C52 C51 120.0(7) . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C63 C54 H54A 109.5 . . ?
C63 C54 H54B 109.5 . . ?
C63 C54 H54C 109.5 . . ?
C19 C55 C51 122.9(6) . . ?
C19 C55 H55 118.5 . . ?
C51 C55 H55 118.5 . . ?
C41 C56 H56 120.4 . . ?
C69 C56 C41 119.2(7) . . ?
C69 C56 H56 120.4 . . ?
C27 C57 H57 114.0 . . ?
C48 C57 C27 132.0(6) . . ?
C48 C57 H57 114.0 . . ?
C59 C58 H58 120.3 . . ?
C86 C58 H58 120.3 . . ?
C86 C58 C59 119.3(8) . . ?
C58 C59 C42 120.1(6) . . ?
C58 C59 C75 118.9(7) . . ?
C75 C59 C42 121.0(6) . . ?
C68 C60 H60 119.5 . . ?
C77 C60 H60 119.5 . . ?
C77 C60 C68 121.0(7) . . ?
C50 C61 H61 120.5 . . ?
C77 C61 C50 119.0(7) . . ?
C77 C61 H61 120.5 . . ?
C54 C63 P1 110.0(5) . . ?
C54 C63 C71 108.1(6) . . ?
C54 C63 C79 108.2(5) . . ?
C71 C63 P1 113.6(5) . . ?
C71 C63 C79 105.2(6) . . ?
C79 C63 P1 111.5(5) . . ?
C41 C66 H66 119.0 . . ?
C82 C66 C41 122.0(7) . . ?
C82 C66 H66 119.0 . . ?
C38 C67 H67 119.9 . . ?
C52 C67 C38 120.2(6) . . ?
C52 C67 H67 119.9 . . ?
C36 C68 H68 119.4 . . ?
C60 C68 C36 121.1(7) . . ?
C60 C68 H68 119.4 . . ?
C56 C69 H69 118.9 . . ?
C56 C69 C85 122.1(8) . . ?
C85 C69 H69 118.9 . . ?
C83 C70 H70 119.9 . . ?
C83 C70 C86 120.2(8) . . ?
C86 C70 H70 119.9 . . ?
C63 C71 H71A 109.5 . . ?
C63 C71 H71B 109.5 . . ?
C63 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C73 C74 P1 110.8(5) . . ?
C76 C74 P1 109.7(5) . . ?
C76 C74 C73 109.5(6) . . ?
C76 C74 C78 106.3(6) . . ?
C78 C74 P1 114.2(5) . . ?
C78 C74 C73 106.2(6) . . ?
C59 C75 H75 119.9 . . ?
C83 C75 C59 120.3(8) . . ?
C83 C75 H75 119.9 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C60 C77 C61 120.3(7) . . ?
C60 C77 H77 119.9 . . ?
C61 C77 H77 119.9 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C63 C79 H79A 109.5 . . ?
C63 C79 H79B 109.5 . . ?
C63 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C84 C80 H80A 109.5 . . ?
C84 C80 H80B 109.5 . . ?
C84 C80 H80C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C84 C81 H81A 109.5 . . ?
C84 C81 H81B 109.5 . . ?
C84 C81 H81C 109.5 . . ?
C66 C82 H82 120.2 . . ?
C66 C82 C85 119.7(8) . . ?
C85 C82 H82 120.2 . . ?
C70 C83 H83 119.6 . . ?
C75 C83 C70 120.7(8) . . ?
C75 C83 H83 119.6 . . ?
C80 C84 P1 112.6(5) . . ?
C80 C84 C87 106.3(6) . . ?
C81 C84 P1 110.3(5) . . ?
C81 C84 C80 108.5(7) . . ?
C81 C84 C87 107.0(6) . . ?
C87 C84 P1 111.8(6) . . ?
C69 C85 C82 118.7(8) . . ?
C69 C85 H85 120.6 . . ?
C82 C85 H85 120.6 . . ?
C58 C86 H86 119.8 . . ?
C70 C86 C58 120.5(9) . . ?
C70 C86 H86 119.8 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O23 C88 H88A 109.5 . . ?
O23 C88 H88B 109.5 . . ?
O23 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C25 C22 B31 119.2(5) . . ?
C37 C22 C25 112.4(5) . . ?
C37 C22 B31 128.1(5) . . ?
C32 C24 B31 119.5(5) . . ?
C32 C24 C43 113.3(6) . . ?
C43 C24 B31 126.3(5) . . ?
F3 C25 C22 118.3(5) . . ?
F3 C25 C45 116.2(5) . . ?
C45 C25 C22 125.4(6) . . ?
F8 C26 C30 119.0(6) . . ?
F8 C26 C47 116.5(6) . . ?
C47 C26 C30 124.5(7) . . ?
F12 C28 C37 121.7(6) . . ?
F12 C28 C44 118.6(5) . . ?
C37 C28 C44 119.7(6) . . ?
F13 C29 C49 118.8(7) . . ?
C46 C29 F13 120.4(6) . . ?
C46 C29 C49 120.8(6) . . ?
C26 C30 B31 119.0(6) . . ?
C62 C30 C26 112.9(6) . . ?
C62 C30 B31 127.6(6) . . ?
C22 B31 C24 115.4(5) . . ?
C22 B31 C30 100.9(5) . . ?
C22 B31 C39 113.8(5) . . ?
C30 B31 C24 113.1(5) . . ?
C30 B31 C39 114.4(5) . . ?
C39 B31 C24 99.9(5) . . ?
F2 C32 C24 119.1(5) . . ?
C53 C32 F2 115.6(6) . . ?
C53 C32 C24 125.3(6) . . ?
F1 C33 C39 119.6(5) . . ?
F1 C33 C40 115.7(6) . . ?
C40 C33 C39 124.6(6) . . ?
F15 C35 C43 120.1(6) . . ?
F15 C35 C64 120.0(6) . . ?
C64 C35 C43 119.9(6) . . ?
F5 C37 C22 120.8(5) . . ?
F5 C37 C28 114.6(5) . . ?
C28 C37 C22 124.6(6) . . ?
C33 C39 B31 118.3(5) . . ?
C49 C39 B31 127.4(6) . . ?
C49 C39 C33 113.8(6) . . ?
F11 C40 C33 121.1(6) . . ?
F11 C40 C46 119.8(6) . . ?
C33 C40 C46 119.1(7) . . ?
F6 C43 C24 121.3(5) . . ?
F6 C43 C35 115.3(6) . . ?
C35 C43 C24 123.3(6) . . ?
F16 C44 C28 120.7(6) . . ?
F16 C44 C45 120.5(6) . . ?
C45 C44 C28 118.7(5) . . ?
F9 C45 C25 120.7(6) . . ?
F9 C45 C44 120.1(5) . . ?
C44 C45 C25 119.2(6) . . ?
F17 C46 C29 120.5(6) . . ?
F17 C46 C40 120.6(7) . . ?
C29 C46 C40 118.8(6) . . ?
F18 C47 C26 121.1(7) . . ?
F18 C47 C72 118.5(7) . . ?
C72 C47 C26 120.5(7) . . ?
F7 C49 C29 115.7(6) . . ?
F7 C49 C39 121.3(6) . . ?
C39 C49 C29 122.8(7) . . ?
F10 C53 C64 118.7(6) . . ?
C32 C53 F10 121.5(6) . . ?
C32 C53 C64 119.8(6) . . ?
F4 C62 C30 121.0(6) . . ?
F4 C62 C65 115.4(6) . . ?
C30 C62 C65 123.6(7) . . ?
F14 C64 C35 120.5(7) . . ?
F14 C64 C53 121.2(6) . . ?
C35 C64 C53 118.3(6) . . ?
F20 C65 C62 119.5(7) . . ?
F20 C65 C72 119.8(7) . . ?
C72 C65 C62 120.7(7) . . ?
F21 C72 C47 122.9(7) . . ?
F21 C72 C65 119.4(7) . . ?
C47 C72 C65 117.7(7) . . ?
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 C48 1.847(6) . ?
P1 C63 1.932(6) . ?
P1 C74 1.908(8) . ?
P1 C84 1.877(7) . ?
C19 C38 1.405(8) . ?
C19 C48 1.497(9) . ?
C19 C55 1.376(9) . ?
O23 C52 1.379(8) . ?
O23 C88 1.437(9) . ?
C27 C34 1.532(8) . ?
C27 C36 1.489(9) . ?
C27 C42 1.541(9) . ?
C27 C57 1.502(8) . ?
C34 C41 1.445(9) . ?
C34 C42 1.301(9) . ?
C36 C50 1.398(9) . ?
C36 C68 1.400(9) . ?
C38 H38 0.9500 . ?
C38 C67 1.392(10) . ?
C41 C56 1.405(9) . ?
C41 C66 1.390(9) . ?
C42 C59 1.438(9) . ?
C48 C57 1.342(9) . ?
C50 H50 0.9500 . ?
C50 C61 1.393(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.404(10) . ?
C51 C55 1.383(9) . ?
C52 C67 1.375(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C63 1.533(10) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C69 1.369(10) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.398(10) . ?
C58 C86 1.388(11) . ?
C59 C75 1.401(9) . ?
C60 H60 0.9500 . ?
C60 C68 1.389(9) . ?
C60 C77 1.349(10) . ?
C61 H61 0.9500 . ?
C61 C77 1.386(10) . ?
C63 C71 1.534(10) . ?
C63 C79 1.549(8) . ?
C66 H66 0.9500 . ?
C66 C82 1.356(10) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C69 C85 1.373(11) . ?
C70 H70 0.9500 . ?
C70 C83 1.367(12) . ?
C70 C86 1.372(13) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.558(9) . ?
C74 C76 1.536(10) . ?
C74 C78 1.555(10) . ?
C75 H75 0.9500 . ?
C75 C83 1.365(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C84 1.553(10) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C84 1.536(10) . ?
C82 H82 0.9500 . ?
C82 C85 1.400(11) . ?
C83 H83 0.9500 . ?
C84 C87 1.558(11) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
F1 C33 1.354(7) . ?
F2 C32 1.372(7) . ?
F3 C25 1.366(7) . ?
F4 C62 1.358(7) . ?
F5 C37 1.355(7) . ?
F6 C43 1.349(7) . ?
F7 C49 1.359(7) . ?
F8 C26 1.353(7) . ?
F9 C45 1.354(7) . ?
F10 C53 1.360(7) . ?
F11 C40 1.352(7) . ?
F12 C28 1.350(7) . ?
F13 C29 1.364(7) . ?
F14 C64 1.349(7) . ?
F15 C35 1.345(8) . ?
F16 C44 1.340(7) . ?
F17 C46 1.340(7) . ?
F18 C47 1.360(8) . ?
F20 C65 1.367(8) . ?
F21 C72 1.345(8) . ?
C22 C25 1.396(8) . ?
C22 B31 1.626(9) . ?
C22 C37 1.384(8) . ?
C24 B31 1.680(9) . ?
C24 C32 1.379(8) . ?
C24 C43 1.393(9) . ?
C25 C45 1.369(8) . ?
C26 C30 1.407(9) . ?
C26 C47 1.367(9) . ?
C28 C37 1.374(8) . ?
C28 C44 1.383(9) . ?
C29 C46 1.351(10) . ?
C29 C49 1.399(9) . ?
C30 B31 1.652(10) . ?
C30 C62 1.381(9) . ?
B31 C39 1.661(9) . ?
C32 C53 1.355(9) . ?
C33 C39 1.391(9) . ?
C33 C40 1.376(9) . ?
C35 C43 1.391(9) . ?
C35 C64 1.373(10) . ?
C39 C49 1.380(8) . ?
C40 C46 1.383(9) . ?
C44 C45 1.368(9) . ?
C47 C72 1.364(10) . ?
C53 C64 1.381(10) . ?
C62 C65 1.386(10) . ?
C65 C72 1.383(11) . ?
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 C48 C57 C27 172.5(5) . . . . ?
C19 C38 C67 C52 0.3(10) . . . . ?
C19 C48 C57 C27 -4.4(10) . . . . ?
O23 C52 C67 C38 178.9(6) . . . . ?
C27 C34 C41 C56 -178.8(7) . . . . ?
C27 C34 C41 C66 0.6(12) . . . . ?
C27 C34 C42 C59 171.6(14) . . . . ?
C27 C36 C50 C61 177.2(6) . . . . ?
C27 C36 C68 C60 -177.0(7) . . . . ?
C27 C42 C59 C58 9.7(12) . . . . ?
C27 C42 C59 C75 -171.0(7) . . . . ?
C34 C27 C36 C50 -16.1(9) . . . . ?
C34 C27 C36 C68 161.9(6) . . . . ?
C34 C27 C42 C59 -174.1(10) . . . . ?
C34 C27 C57 C48 -66.1(9) . . . . ?
C34 C41 C56 C69 179.8(6) . . . . ?
C34 C41 C66 C82 179.6(7) . . . . ?
C34 C42 C59 C58 -158.1(12) . . . . ?
C34 C42 C59 C75 21.2(17) . . . . ?
C36 C27 C34 C41 80.5(10) . . . . ?
C36 C27 C34 C42 -103.0(6) . . . . ?
C36 C27 C42 C34 107.1(6) . . . . ?
C36 C27 C42 C59 -67.0(11) . . . . ?
C36 C27 C57 C48 146.3(7) . . . . ?
C36 C50 C61 C77 0.1(10) . . . . ?
C38 C19 C48 P1 -86.2(7) . . . . ?
C38 C19 C48 C57 90.7(7) . . . . ?
C38 C19 C55 C51 0.9(9) . . . . ?
C41 C34 C42 C27 175.1(14) . . . . ?
C41 C34 C42 C59 -13(2) . . . . ?
C41 C56 C69 C85 1.0(11) . . . . ?
C41 C66 C82 C85 0.3(11) . . . . ?
C42 C27 C34 C41 -176.5(10) . . . . ?
C42 C27 C36 C50 -74.0(8) . . . . ?
C42 C27 C36 C68 104.0(7) . . . . ?
C42 C27 C57 C48 -7.6(11) . . . . ?
C42 C34 C41 C56 8.2(17) . . . . ?
C42 C34 C41 C66 -172.3(11) . . . . ?
C42 C59 C75 C83 177.9(6) . . . . ?
C48 P1 C84 C80 161.3(6) . . . . ?
C48 P1 C84 C81 39.9(6) . . . . ?
C48 P1 C84 C87 -79.1(5) . . . . ?
C48 C19 C38 C67 179.6(6) . . . . ?
C48 C19 C55 C51 -179.8(6) . . . . ?
C50 C36 C68 C60 1.1(10) . . . . ?
C50 C61 C77 C60 0.5(11) . . . . ?
C51 C52 C67 C38 0.7(10) . . . . ?
C52 C51 C55 C19 0.0(10) . . . . ?
C55 C19 C38 C67 -1.1(9) . . . . ?
C55 C19 C48 P1 94.5(6) . . . . ?
C55 C19 C48 C57 -88.6(8) . . . . ?
C55 C51 C52 O23 -179.2(6) . . . . ?
C55 C51 C52 C67 -0.8(10) . . . . ?
C56 C41 C66 C82 -1.0(10) . . . . ?
C56 C69 C85 C82 -1.7(12) . . . . ?
C57 C27 C34 C41 -65.0(11) . . . . ?
C57 C27 C34 C42 111.6(6) . . . . ?
C57 C27 C36 C50 130.7(6) . . . . ?
C57 C27 C36 C68 -51.3(8) . . . . ?
C57 C27 C42 C34 -100.3(7) . . . . ?
C57 C27 C42 C59 85.7(10) . . . . ?
C58 C59 C75 C83 -2.8(10) . . . . ?
C59 C58 C86 C70 0.2(11) . . . . ?
C59 C75 C83 C70 1.1(11) . . . . ?
C63 P1 C48 C19 -149.2(5) . . . . ?
C63 P1 C48 C57 33.9(6) . . . . ?
C63 P1 C84 C80 43.4(7) . . . . ?
C63 P1 C84 C81 -77.9(6) . . . . ?
C63 P1 C84 C87 163.1(5) . . . . ?
C66 C41 C56 C69 0.3(10) . . . . ?
C66 C82 C85 C69 1.0(12) . . . . ?
C68 C36 C50 C61 -0.9(10) . . . . ?
C68 C60 C77 C61 -0.3(12) . . . . ?
C74 P1 C48 C19 -28.7(6) . . . . ?
C74 P1 C48 C57 154.4(5) . . . . ?
C74 P1 C84 C80 -79.1(6) . . . . ?
C74 P1 C84 C81 159.5(5) . . . . ?
C74 P1 C84 C87 40.5(6) . . . . ?
C77 C60 C68 C36 -0.6(12) . . . . ?
C83 C70 C86 C58 -2.0(13) . . . . ?
C84 P1 C48 C19 91.9(6) . . . . ?
C84 P1 C48 C57 -85.0(6) . . . . ?
C86 C58 C59 C42 -178.6(7) . . . . ?
C86 C58 C59 C75 2.1(10) . . . . ?
C86 C70 C83 C75 1.3(12) . . . . ?
C88 O23 C52 C51 166.2(7) . . . . ?
C88 O23 C52 C67 -12.1(10) . . . . ?
F1 C33 C39 B31 7.5(8) . . . . ?
F1 C33 C39 C49 -179.8(5) . . . . ?
F1 C33 C40 F11 2.9(8) . . . . ?
F1 C33 C40 C46 -179.1(5) . . . . ?
F2 C32 C53 F10 -1.8(9) . . . . ?
F2 C32 C53 C64 -179.5(6) . . . . ?
F3 C25 C45 F9 -1.3(9) . . . . ?
F3 C25 C45 C44 177.7(6) . . . . ?
F4 C62 C65 F20 1.5(9) . . . . ?
F4 C62 C65 C72 -179.2(6) . . . . ?
F8 C26 C30 B31 -6.5(8) . . . . ?
F8 C26 C30 C62 -178.7(5) . . . . ?
F8 C26 C47 F18 -1.8(9) . . . . ?
F8 C26 C47 C72 179.6(6) . . . . ?
F10 C53 C64 F14 0.5(10) . . . . ?
F10 C53 C64 C35 -177.3(6) . . . . ?
F11 C40 C46 F17 -4.0(9) . . . . ?
F11 C40 C46 C29 178.6(6) . . . . ?
F12 C28 C37 F5 -0.2(9) . . . . ?
F12 C28 C37 C22 178.0(6) . . . . ?
F12 C28 C44 F16 -0.5(9) . . . . ?
F12 C28 C44 C45 -177.9(6) . . . . ?
F13 C29 C46 F17 4.2(9) . . . . ?
F13 C29 C46 C40 -178.3(5) . . . . ?
F13 C29 C49 F7 -4.9(8) . . . . ?
F13 C29 C49 C39 179.8(5) . . . . ?
F15 C35 C43 F6 -0.9(9) . . . . ?
F15 C35 C43 C24 178.9(6) . . . . ?
F15 C35 C64 F14 1.9(10) . . . . ?
F15 C35 C64 C53 179.7(6) . . . . ?
F16 C44 C45 F9 0.6(10) . . . . ?
F16 C44 C45 C25 -178.4(6) . . . . ?
F18 C47 C72 F21 0.3(10) . . . . ?
F18 C47 C72 C65 179.3(6) . . . . ?
F20 C65 C72 F21 0.2(9) . . . . ?
F20 C65 C72 C47 -178.9(6) . . . . ?
C22 C25 C45 F9 -178.0(6) . . . . ?
C22 C25 C45 C44 1.0(10) . . . . ?
C22 B31 C39 C33 -57.4(7) . . . . ?
C22 B31 C39 C49 131.1(6) . . . . ?
C24 B31 C39 C33 66.2(7) . . . . ?
C24 B31 C39 C49 -105.3(7) . . . . ?
C24 C32 C53 F10 179.6(6) . . . . ?
C24 C32 C53 C64 1.9(11) . . . . ?
C25 C22 B31 C24 54.5(8) . . . . ?
C25 C22 B31 C30 -67.7(7) . . . . ?
C25 C22 B31 C39 169.3(5) . . . . ?
C25 C22 C37 F5 178.8(5) . . . . ?
C25 C22 C37 C28 0.7(9) . . . . ?
C26 C30 B31 C22 -65.3(6) . . . . ?
C26 C30 B31 C24 170.9(5) . . . . ?
C26 C30 B31 C39 57.3(7) . . . . ?
C26 C30 C62 F4 178.5(5) . . . . ?
C26 C30 C62 C65 0.5(9) . . . . ?
C26 C47 C72 F21 178.9(6) . . . . ?
C26 C47 C72 C65 -2.1(10) . . . . ?
C28 C44 C45 F9 178.1(6) . . . . ?
C28 C44 C45 C25 -0.9(10) . . . . ?
C30 C26 C47 F18 -179.7(5) . . . . ?
C30 C26 C47 C72 1.7(10) . . . . ?
C30 B31 C39 C33 -172.6(5) . . . . ?
C30 B31 C39 C49 15.8(9) . . . . ?
C30 C62 C65 F20 179.6(5) . . . . ?
C30 C62 C65 C72 -1.0(10) . . . . ?
B31 C22 C25 F3 -3.3(8) . . . . ?
B31 C22 C25 C45 173.4(6) . . . . ?
B31 C22 C37 F5 5.3(10) . . . . ?
B31 C22 C37 C28 -172.9(6) . . . . ?
B31 C24 C32 F2 8.0(8) . . . . ?
B31 C24 C32 C53 -173.4(6) . . . . ?
B31 C24 C43 F6 -8.5(10) . . . . ?
B31 C24 C43 C35 171.6(6) . . . . ?
B31 C30 C62 F4 7.1(9) . . . . ?
B31 C30 C62 C65 -170.9(6) . . . . ?
B31 C39 C49 F7 -6.4(9) . . . . ?
B31 C39 C49 C29 168.6(6) . . . . ?
C32 C24 B31 C22 -173.9(6) . . . . ?
C32 C24 B31 C30 -58.5(7) . . . . ?
C32 C24 B31 C39 63.6(7) . . . . ?
C32 C24 C43 F6 -178.1(5) . . . . ?
C32 C24 C43 C35 2.1(9) . . . . ?
C32 C53 C64 F14 178.3(6) . . . . ?
C32 C53 C64 C35 0.5(10) . . . . ?
C33 C39 C49 F7 -178.3(5) . . . . ?
C33 C39 C49 C29 -3.2(9) . . . . ?
C33 C40 C46 F17 178.1(5) . . . . ?
C33 C40 C46 C29 0.6(9) . . . . ?
C37 C22 C25 F3 -177.5(5) . . . . ?
C37 C22 C25 C45 -0.8(9) . . . . ?
C37 C22 B31 C24 -132.3(6) . . . . ?
C37 C22 B31 C30 105.4(7) . . . . ?
C37 C22 B31 C39 -17.6(9) . . . . ?
C37 C28 C44 F16 178.3(6) . . . . ?
C37 C28 C44 C45 0.8(10) . . . . ?
C39 C33 C40 F11 179.2(5) . . . . ?
C39 C33 C40 C46 -2.9(10) . . . . ?
C40 C33 C39 B31 -168.6(6) . . . . ?
C40 C33 C39 C49 4.0(9) . . . . ?
C43 C24 B31 C22 17.1(9) . . . . ?
C43 C24 B31 C30 132.6(6) . . . . ?
C43 C24 B31 C39 -105.3(7) . . . . ?
C43 C24 C32 F2 178.4(5) . . . . ?
C43 C24 C32 C53 -3.0(9) . . . . ?
C43 C35 C64 F14 -179.1(6) . . . . ?
C43 C35 C64 C53 -1.3(10) . . . . ?
C44 C28 C37 F5 -178.9(6) . . . . ?
C44 C28 C37 C22 -0.7(10) . . . . ?
C46 C29 C49 F7 176.7(6) . . . . ?
C46 C29 C49 C39 1.3(10) . . . . ?
C47 C26 C30 B31 171.4(6) . . . . ?
C47 C26 C30 C62 -0.8(9) . . . . ?
C49 C29 C46 F17 -177.3(6) . . . . ?
C49 C29 C46 C40 0.1(10) . . . . ?
C62 C30 B31 C22 105.7(6) . . . . ?
C62 C30 B31 C24 -18.2(8) . . . . ?
C62 C30 B31 C39 -131.7(6) . . . . ?
C62 C65 C72 F21 -179.2(6) . . . . ?
C62 C65 C72 C47 1.8(10) . . . . ?
C64 C35 C43 F6 -179.9(6) . . . . ?
C64 C35 C43 C24 0.0(10) . . . . ?
