#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:04:09 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/14/1571410.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_1571410
loop_
_publ_author_name
'Sun, Jinghui'
'Yan, Yifei'
'Chen, Xuanxuan'
'Huang, Zhiwei'
'Huang, Yinhua'
_publ_section_title
;
 Palladium-catalyzed regio- and stereo-selective phosphination of cyclic
 biarylsulfonium salts to access atropoisomeric phosphines.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              6943
_journal_page_last               6948
_journal_paper_doi               10.1039/d4sc00446a
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C39 H29 P S'
_chemical_formula_sum            'C39 H29 P S'
_chemical_formula_weight         560.65
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-10-24 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                112.211(2)
_cell_angle_beta                 104.135(2)
_cell_angle_gamma                103.663(2)
_cell_formula_units_Z            3
_cell_length_a                   11.0390(6)
_cell_length_b                   15.1879(8)
_cell_length_c                   16.0708(7)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      27.424
_cell_measurement_theta_min      2.517
_cell_volume                     2251.2(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            109565
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.044
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0745 after correction.
The Ratio of minimum to maximum transmission is 0.9536.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 7546 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         20597
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0470
_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)+(0.0420P)²+0.7923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                18057
_reflns_number_total             20597
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00446a2.cif
_cod_data_source_block           mo_230915_hyh_p1_0m
_cod_depositor_comments
'Adding full bibliography for 1571408--1571410.cif.'
_cod_database_code               1571410
_shelx_shelxl_version_number     2019/2
_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   0.987
_shelx_estimated_absorpt_t_min   0.967
_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:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C48(H48),
  C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60),
 C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71),
  C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79),
 C80(H80), C82(H82), C83(H83), C87(H87), C88(H88), C92(H92), C93(H93), C94(H94),
  C95(H95), C98(H98), C99(H99), C102(H102), C103(H103), C104(H104), C105(H105),
 C107(H107), C108(H108), C109(H109), C110(H110), C111(H111), C113(H113),
 C114(H114), C115(H115), C116(H116), C117(H117)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C46(H46A,H46B,H46C), C85(H85A,H85B,H85C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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
S1 S 0.05425(9) 0.08504(7) 0.50867(7) 0.0347(2) Uani 1 1 d . . . . .
P1 P 0.41869(9) 0.10617(7) 0.51951(6) 0.02606(19) Uani 1 1 d . . . . .
C1 C -0.1675(4) 0.0767(3) 0.3799(3) 0.0366(9) Uani 1 1 d . . . . .
H1 H -0.213816 0.061641 0.418369 0.044 Uiso 1 1 calc R U . . .
C2 C -0.2363(4) 0.0767(3) 0.2952(3) 0.0402(9) Uani 1 1 d . . . . .
H2 H -0.330938 0.058321 0.274769 0.048 Uiso 1 1 calc R U . . .
C3 C -0.1720(5) 0.1025(3) 0.2398(3) 0.0428(10) Uani 1 1 d . . . . .
C4 C -0.0334(5) 0.1268(3) 0.2707(3) 0.0451(10) Uani 1 1 d . . . . .
H4 H 0.013741 0.145625 0.234177 0.054 Uiso 1 1 calc R U . . .
C5 C 0.0362(4) 0.1243(3) 0.3525(3) 0.0410(9) Uani 1 1 d . . . . .
H5 H 0.130344 0.140059 0.371358 0.049 Uiso 1 1 calc R U . . .
C6 C -0.0300(4) 0.0989(3) 0.4077(3) 0.0307(8) Uani 1 1 d . . . . .
C7 C -0.2482(6) 0.0999(4) 0.1467(3) 0.0628(14) Uani 1 1 d . . . . .
H7A H -0.200931 0.161383 0.143901 0.094 Uiso 1 1 calc R U . . .
H7B H -0.338613 0.097439 0.144119 0.094 Uiso 1 1 calc R U . . .
H7C H -0.254520 0.039161 0.091707 0.094 Uiso 1 1 calc R U . . .
C8 C 0.1779(3) 0.2083(2) 0.5879(2) 0.0257(7) Uani 1 1 d . . . . .
C9 C 0.1591(4) 0.2967(3) 0.5858(3) 0.0318(8) Uani 1 1 d . . . . .
H9 H 0.077614 0.290357 0.542666 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2571(4) 0.3906(3) 0.6452(3) 0.0294(7) Uani 1 1 d . . . . .
H10 H 0.243701 0.449280 0.642947 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3791(3) 0.4016(2) 0.7104(2) 0.0249(7) Uani 1 1 d . . . . .
C12 C 0.3948(3) 0.3139(2) 0.7167(2) 0.0239(7) Uani 1 1 d . . . . .
C13 C 0.2919(3) 0.2159(2) 0.6528(2) 0.0225(6) Uani 1 1 d . . . . .
C14 C 0.5149(4) 0.3273(3) 0.7849(3) 0.0300(8) Uani 1 1 d . . . . .
H14 H 0.526207 0.270174 0.792178 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6152(4) 0.4215(3) 0.8408(3) 0.0375(9) Uani 1 1 d . . . . .
H15 H 0.695042 0.428924 0.886400 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6018(4) 0.5072(3) 0.8316(3) 0.0368(9) Uani 1 1 d . . . . .
H16 H 0.673204 0.571770 0.869268 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4860(4) 0.4974(3) 0.7683(3) 0.0321(8) Uani 1 1 d . . . . .
H17 H 0.476633 0.555887 0.762960 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3041(3) 0.1215(2) 0.6569(2) 0.0224(7) Uani 1 1 d . . . . .
C19 C 0.3530(3) 0.0600(2) 0.5962(2) 0.0235(7) Uani 1 1 d . . . . .
C20 C 0.3509(3) -0.0335(3) 0.5961(3) 0.0287(7) Uani 1 1 d . . . . .
H20 H 0.383675 -0.075902 0.553990 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3029(4) -0.0642(3) 0.6551(3) 0.0302(7) Uani 1 1 d . . . . .
H21 H 0.301517 -0.127833 0.652804 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2555(4) -0.0025(3) 0.7193(2) 0.0276(7) Uani 1 1 d . . . . .
C23 C 0.2561(3) 0.0921(3) 0.7211(2) 0.0241(7) Uani 1 1 d . . . . .
C24 C 0.2087(4) 0.1539(3) 0.7865(3) 0.0324(8) Uani 1 1 d . . . . .
H24 H 0.209018 0.217304 0.788718 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1628(5) 0.1234(3) 0.8463(3) 0.0451(10) Uani 1 1 d . . . . .
H25 H 0.132194 0.165916 0.890085 0.054 Uiso 1 1 calc R U . . .
C26 C 0.1605(5) 0.0295(4) 0.8435(3) 0.0491(11) Uani 1 1 d . . . . .
H26 H 0.127525 0.008714 0.885099 0.059 Uiso 1 1 calc R U . . .
C27 C 0.2049(4) -0.0318(3) 0.7820(3) 0.0392(9) Uani 1 1 d . . . . .
H27 H 0.202259 -0.095259 0.780892 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3647(4) -0.0109(3) 0.4065(2) 0.0295(7) Uani 1 1 d . . . . .
C29 C 0.4445(4) -0.0223(3) 0.3512(3) 0.0364(8) Uani 1 1 d . . . . .
H29 H 0.533586 0.025619 0.377391 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3963(4) -0.1024(3) 0.2585(3) 0.0418(9) Uani 1 1 d . . . . .
H30 H 0.451894 -0.108404 0.221483 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2673(5) -0.1736(3) 0.2197(3) 0.0438(10) Uani 1 1 d . . . . .
H31 H 0.234093 -0.229101 0.156447 0.053 Uiso 1 1 calc R U . . .
C32 C 0.1879(5) -0.1630(3) 0.2741(3) 0.0477(11) Uani 1 1 d . . . . .
H32 H 0.099489 -0.211914 0.248073 0.057 Uiso 1 1 calc R U . . .
C33 C 0.2351(4) -0.0821(3) 0.3661(3) 0.0395(9) Uani 1 1 d . . . . .
H33 H 0.178076 -0.075323 0.401984 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5992(4) 0.1348(3) 0.5751(2) 0.0314(8) Uani 1 1 d . . . . .
C35 C 0.6829(4) 0.2374(3) 0.6204(3) 0.0410(9) Uani 1 1 d . . . . .
H35 H 0.645386 0.287441 0.619445 0.049 Uiso 1 1 calc R U . . .
C36 C 0.8200(4) 0.2675(4) 0.6668(3) 0.0534(12) Uani 1 1 d . . . . .
H36 H 0.875903 0.337529 0.696704 0.064 Uiso 1 1 calc R U . . .
C37 C 0.8750(4) 0.1963(4) 0.6696(3) 0.0518(12) Uani 1 1 d . . . . .
H37 H 0.968857 0.217237 0.702361 0.062 Uiso 1 1 calc R U . . .
C38 C 0.7943(4) 0.0939(4) 0.6249(3) 0.0468(11) Uani 1 1 d . . . . .
H38 H 0.833035 0.044641 0.626465 0.056 Uiso 1 1 calc R U . . .
C39 C 0.6574(4) 0.0632(3) 0.5780(3) 0.0367(8) Uani 1 1 d . . . . .
H39 H 0.602484 -0.007185 0.547493 0.044 Uiso 1 1 calc R U . . .
S2 S 0.69719(10) 0.46583(7) 0.18805(7) 0.0348(2) Uani 1 1 d . . . . .
P2 P 0.33475(9) 0.45721(7) 0.19038(7) 0.0292(2) Uani 1 1 d . . . . .
C40 C 0.5637(4) 0.2772(3) 0.0243(3) 0.0373(9) Uani 1 1 d . . . . .
H40 H 0.486425 0.274415 0.040838 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5557(4) 0.2008(3) -0.0597(3) 0.0401(9) Uani 1 1 d . . . . .
H41 H 0.473488 0.144325 -0.099563 0.048 Uiso 1 1 calc R U . . .
C42 C 0.6663(4) 0.2046(3) -0.0877(3) 0.0382(9) Uani 1 1 d . . . . .
C43 C 0.7857(4) 0.2853(3) -0.0258(3) 0.0368(9) Uani 1 1 d . . . . .
H43 H 0.862288 0.289154 -0.043329 0.044 Uiso 1 1 calc R U . . .
C44 C 0.7969(4) 0.3608(3) 0.0612(3) 0.0340(8) Uani 1 1 d . . . . .
H44 H 0.881215 0.413897 0.103864 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6849(4) 0.3587(3) 0.0855(3) 0.0300(8) Uani 1 1 d . . . . .
C46 C 0.6539(5) 0.1262(4) -0.1839(3) 0.0512(12) Uani 1 1 d . . . . .
H46A H 0.635733 0.151557 -0.231619 0.077 Uiso 1 1 calc R U . . .
H46B H 0.580053 0.062501 -0.205066 0.077 Uiso 1 1 calc R U . . .
H46C H 0.737883 0.113529 -0.177845 0.077 Uiso 1 1 calc R U . . .
C47 C 0.6385(3) 0.4130(3) 0.2582(2) 0.0252(7) Uani 1 1 d . . . . .
C48 C 0.6399(4) 0.3169(3) 0.2486(3) 0.0293(7) Uani 1 1 d . . . . .
H48 H 0.674610 0.279413 0.204483 0.035 Uiso 1 1 calc R U . . .
C49 C 0.5914(4) 0.2780(3) 0.3027(2) 0.0288(7) Uani 1 1 d . . . . .
H49 H 0.590888 0.212715 0.294876 0.035 Uiso 1 1 calc R U . . .
C50 C 0.5419(3) 0.3330(3) 0.3702(2) 0.0273(7) Uani 1 1 d . . . . .
C51 C 0.5454(3) 0.4316(2) 0.3826(2) 0.0242(7) Uani 1 1 d . . . . .
C52 C 0.5931(3) 0.4703(2) 0.3238(2) 0.0235(7) Uani 1 1 d . . . . .
C53 C 0.4975(4) 0.4869(3) 0.4518(3) 0.0316(8) Uani 1 1 d . . . . .
H53 H 0.500278 0.553244 0.461888 0.038 Uiso 1 1 calc R U . . .
C54 C 0.4474(4) 0.4454(3) 0.5041(3) 0.0397(9) Uani 1 1 d . . . . .
H54 H 0.415752 0.483432 0.550234 0.048 Uiso 1 1 calc R U . . .
C55 C 0.4420(4) 0.3474(3) 0.4904(3) 0.0389(9) Uani 1 1 d . . . . .
H55 H 0.406030 0.319228 0.526761 0.047 Uiso 1 1 calc R U . . .
C56 C 0.4881(4) 0.2928(3) 0.4255(3) 0.0326(8) Uani 1 1 d . . . . .
H56 H 0.484370 0.226679 0.416884 0.039 Uiso 1 1 calc R U . . .
C57 C 0.5908(3) 0.5713(2) 0.3305(2) 0.0223(6) Uani 1 1 d . . . . .
C58 C 0.4829(3) 0.5756(3) 0.2699(2) 0.0254(7) Uani 1 1 d . . . . .
C59 C 0.4876(4) 0.6703(3) 0.2709(3) 0.0295(7) Uani 1 1 d . . . . .
H59 H 0.413575 0.673188 0.228463 0.035 Uiso 1 1 calc R U . . .
C60 C 0.5973(3) 0.7569(3) 0.3321(2) 0.0276(7) Uani 1 1 d . . . . .
H60 H 0.598515 0.819681 0.332018 0.033 Uiso 1 1 calc R U . . .
C61 C 0.7091(3) 0.7551(3) 0.3955(2) 0.0270(7) Uani 1 1 d . . . . .
C62 C 0.7061(3) 0.6615(3) 0.3964(2) 0.0258(7) Uani 1 1 d . . . . .
C63 C 0.8182(4) 0.6611(3) 0.4619(3) 0.0339(8) Uani 1 1 d . . . . .
H63 H 0.817364 0.599268 0.463872 0.041 Uiso 1 1 calc R U . . .
C64 C 0.9278(4) 0.7493(3) 0.5224(3) 0.0459(11) Uani 1 1 d . . . . .
H64 H 1.002005 0.748169 0.566297 0.055 Uiso 1 1 calc R U . . .
C65 C 0.9314(4) 0.8413(3) 0.5199(3) 0.0469(11) Uani 1 1 d . . . . .
H65 H 1.008233 0.901900 0.561637 0.056 Uiso 1 1 calc R U . . .
C66 C 0.8255(4) 0.8441(3) 0.4581(3) 0.0365(9) Uani 1 1 d . . . . .
H66 H 0.829479 0.906723 0.456824 0.044 Uiso 1 1 calc R U . . .
C67 C 0.2124(4) 0.4845(3) 0.2465(3) 0.0332(8) Uani 1 1 d . . . . .
C68 C 0.1584(5) 0.4161(4) 0.2769(3) 0.0517(11) Uani 1 1 d . . . . .
H68 H 0.182356 0.357609 0.265147 0.062 Uiso 1 1 calc R U . . .
C69 C 0.0706(6) 0.4310(5) 0.3241(4) 0.0694(16) Uani 1 1 d . . . . .
H69 H 0.034524 0.382958 0.344291 0.083 Uiso 1 1 calc R U . . .
C70 C 0.0352(5) 0.5154(4) 0.3419(4) 0.0602(13) Uani 1 1 d . . . . .
H70 H -0.024641 0.526014 0.375088 0.072 Uiso 1 1 calc R U . . .
C71 C 0.0864(5) 0.5841(4) 0.3118(3) 0.0549(12) Uani 1 1 d . . . . .
H71 H 0.061916 0.642383 0.323920 0.066 Uiso 1 1 calc R U . . .
C72 C 0.1742(4) 0.5685(3) 0.2633(3) 0.0454(10) Uani 1 1 d . . . . .
H72 H 0.208289 0.615747 0.241625 0.054 Uiso 1 1 calc R U . . .
C73 C 0.2797(4) 0.4674(3) 0.0783(3) 0.0324(8) Uani 1 1 d . . . . .
C74 C 0.1456(4) 0.4386(4) 0.0255(3) 0.0458(10) Uani 1 1 d . . . . .
H74 H 0.081027 0.425416 0.053263 0.055 Uiso 1 1 calc R U . . .
C75 C 0.1035(5) 0.4285(4) -0.0669(3) 0.0527(12) Uani 1 1 d . . . . .
H75 H 0.010512 0.407605 -0.102237 0.063 Uiso 1 1 calc R U . . .
C76 C 0.1947(5) 0.4483(4) -0.1082(3) 0.0504(11) Uani 1 1 d . . . . .
H76 H 0.165668 0.442161 -0.171581 0.061 Uiso 1 1 calc R U . . .
C77 C 0.3304(5) 0.4775(4) -0.0560(3) 0.0528(12) Uani 1 1 d . . . . .
H77 H 0.394762 0.491010 -0.083864 0.063 Uiso 1 1 calc R U . . .
C78 C 0.3715(4) 0.4869(4) 0.0361(3) 0.0453(10) Uani 1 1 d . . . . .
H78 H 0.464428 0.507176 0.071250 0.054 Uiso 1 1 calc R U . . .
S3 S 1.01322(10) 0.78339(7) 0.84674(7) 0.0369(2) Uani 1 1 d . . . . .
P3 P 0.65321(9) 0.77268(7) 0.85166(7) 0.0294(2) Uani 1 1 d . . . . .
C79 C 0.8545(4) 0.5918(3) 0.6960(3) 0.0387(9) Uani 1 1 d . . . . .
H79 H 0.783074 0.600804 0.717212 0.046 Uiso 1 1 calc R U . . .
C80 C 0.8318(4) 0.5040(3) 0.6152(3) 0.0391(9) Uani 1 1 d . . . . .
H80 H 0.744792 0.452091 0.582387 0.047 Uiso 1 1 calc R U . . .
C81 C 0.9324(4) 0.4896(3) 0.5805(3) 0.0366(9) Uani 1 1 d . . . . .
C82 C 1.0591(4) 0.5665(3) 0.6301(3) 0.0396(9) Uani 1 1 d . . . . .
H82 H 1.129048 0.559212 0.606630 0.048 Uiso 1 1 calc R U . . .
C83 C 1.0847(4) 0.6538(3) 0.7135(3) 0.0371(9) Uani 1 1 d . . . . .
H83 H 1.172579 0.704492 0.747978 0.044 Uiso 1 1 calc R U . . .
C84 C 0.9821(4) 0.6669(3) 0.7464(3) 0.0317(8) Uani 1 1 d . . . . .
C85 C 0.9060(5) 0.3943(4) 0.4918(3) 0.0503(11) Uani 1 1 d . . . . .
H85A H 0.859846 0.334385 0.497312 0.075 Uiso 1 1 calc R U . . .
H85B H 0.991395 0.391662 0.485615 0.075 Uiso 1 1 calc R U . . .
H85C H 0.849596 0.394691 0.434543 0.075 Uiso 1 1 calc R U . . .
C86 C 0.9683(3) 0.7425(3) 0.9287(2) 0.0263(7) Uani 1 1 d . . . . .
C87 C 0.9847(3) 0.6545(3) 0.9331(3) 0.0297(7) Uani 1 1 d . . . . .
H87 H 1.022341 0.616096 0.892266 0.036 Uiso 1 1 calc R U . . .
C88 C 0.9467(4) 0.6248(3) 0.9960(3) 0.0299(7) Uani 1 1 d . . . . .
H88 H 0.956865 0.565006 0.997695 0.036 Uiso 1 1 calc R U . . .
C89 C 0.8925(3) 0.6816(2) 1.0584(2) 0.0278(7) Uani 1 1 d . . . . .
C90 C 0.8828(3) 0.7734(3) 1.0584(2) 0.0259(7) Uani 1 1 d . . . . .
C91 C 0.9199(3) 0.8020(2) 0.9907(2) 0.0250(7) Uani 1 1 d . . . . .
C92 C 0.8338(4) 0.8315(3) 1.1240(3) 0.0344(8) Uani 1 1 d . . . . .
H92 H 0.827856 0.893412 1.125378 0.041 Uiso 1 1 calc R U . . .
C93 C 0.7946(5) 0.7999(3) 1.1857(3) 0.0457(11) Uani 1 1 d . . . . .
H93 H 0.763135 0.840503 1.230166 0.055 Uiso 1 1 calc R U . . .
C94 C 0.8006(5) 0.7082(3) 1.1838(3) 0.0446(10) Uani 1 1 d . . . . .
H94 H 0.771168 0.686167 1.225938 0.054 Uiso 1 1 calc R U . . .
C95 C 0.8484(4) 0.6504(3) 1.1220(3) 0.0368(9) Uani 1 1 d . . . . .
H95 H 0.852221 0.588373 1.121552 0.044 Uiso 1 1 calc R U . . .
C96 C 0.9101(3) 0.8970(2) 0.9864(2) 0.0244(7) Uani 1 1 d . . . . .
C97 C 0.7974(3) 0.8943(3) 0.9229(2) 0.0275(7) Uani 1 1 d . . . . .
C98 C 0.7976(4) 0.9833(3) 0.9144(3) 0.0312(8) Uani 1 1 d . . . . .
H98 H 0.720012 0.981196 0.870779 0.037 Uiso 1 1 calc R U . . .
C99 C 0.9057(4) 1.0719(3) 0.9667(3) 0.0324(8) Uani 1 1 d . . . . .
H99 H 0.903372 1.130316 0.958435 0.039 Uiso 1 1 calc R U . . .
C100 C 1.0222(4) 1.0782(3) 1.0337(2) 0.0274(7) Uani 1 1 d . . . . .
C101 C 1.0240(3) 0.9896(3) 1.0444(2) 0.0258(7) Uani 1 1 d . . . . .
C102 C 1.1412(4) 0.9975(3) 1.1123(3) 0.0337(8) Uani 1 1 d . . . . .
H102 H 1.143988 0.939718 1.121536 0.040 Uiso 1 1 calc R U . . .
C103 C 1.2501(4) 1.0872(3) 1.1646(3) 0.0433(10) Uani 1 1 d . . . . .
H103 H 1.327524 1.091056 1.209840 0.052 Uiso 1 1 calc R U . . .
C104 C 1.2484(4) 1.1735(3) 1.1519(3) 0.0436(10) Uani 1 1 d . . . . .
H104 H 1.324911 1.235144 1.188145 0.052 Uiso 1 1 calc R U . . .
C105 C 1.1380(4) 1.1693(3) 1.0881(3) 0.0354(8) Uani 1 1 d . . . . .
H105 H 1.138204 1.227984 1.079741 0.043 Uiso 1 1 calc R U . . .
C106 C 0.5316(4) 0.8015(3) 0.9085(3) 0.0332(8) Uani 1 1 d . . . . .
C107 C 0.4937(5) 0.7458(3) 0.9551(3) 0.0475(10) Uani 1 1 d . . . . .
H107 H 0.528444 0.694137 0.954699 0.057 Uiso 1 1 calc R U . . .
C108 C 0.4067(6) 0.7640(4) 1.0020(4) 0.0618(14) Uani 1 1 d . . . . .
H108 H 0.381093 0.724378 1.032882 0.074 Uiso 1 1 calc R U . . .
C109 C 0.3565(5) 0.8393(4) 1.0045(3) 0.0577(13) Uani 1 1 d . . . . .
H109 H 0.296758 0.851834 1.037297 0.069 Uiso 1 1 calc R U . . .
C110 C 0.3930(5) 0.8969(4) 0.9591(3) 0.0502(11) Uani 1 1 d . . . . .
H110 H 0.359374 0.949506 0.961159 0.060 Uiso 1 1 calc R U . . .
C111 C 0.4792(4) 0.8769(3) 0.9107(3) 0.0426(9) Uani 1 1 d . . . . .
H111 H 0.503020 0.915374 0.878432 0.051 Uiso 1 1 calc R U . . .
C112 C 0.5844(4) 0.7729(3) 0.7359(2) 0.0310(8) Uani 1 1 d . . . . .
C113 C 0.4469(4) 0.7242(3) 0.6811(3) 0.0392(9) Uani 1 1 d . . . . .
H113 H 0.387646 0.700011 0.708381 0.047 Uiso 1 1 calc R U . . .
C114 C 0.3957(5) 0.7106(3) 0.5878(3) 0.0474(11) Uani 1 1 d . . . . .
H114 H 0.301987 0.676535 0.551304 0.057 Uiso 1 1 calc R U . . .
C115 C 0.4797(5) 0.7463(3) 0.5471(3) 0.0507(12) Uani 1 1 d . . . . .
H115 H 0.444153 0.738439 0.483450 0.061 Uiso 1 1 calc R U . . .
C116 C 0.6151(5) 0.7934(4) 0.5998(3) 0.0529(12) Uani 1 1 d . . . . .
H116 H 0.673373 0.817825 0.572089 0.063 Uiso 1 1 calc R U . . .
C117 C 0.6684(4) 0.8058(3) 0.6931(3) 0.0415(9) Uani 1 1 d . . . . .
H117 H 0.762645 0.837020 0.727786 0.050 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C8 S1 C6 103.22(16) . . ?
C28 P1 C19 103.01(16) . . ?
C28 P1 C34 103.26(16) . . ?
C34 P1 C19 101.08(15) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C6 119.2(4) . . ?
C6 C1 H1 120.4 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C4 117.5(4) . . ?
C2 C3 C7 121.7(4) . . ?
C4 C3 C7 120.8(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 S1 118.9(3) . . ?
C5 C6 S1 121.5(3) . . ?
C5 C6 C1 119.4(3) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 S1 121.2(3) . . ?
C13 C8 S1 117.8(2) . . ?
C13 C8 C9 121.0(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 119.0(3) . . ?
C17 C11 C10 121.7(3) . . ?
C17 C11 C12 119.3(3) . . ?
C11 C12 C13 119.5(3) . . ?
C14 C12 C11 118.1(3) . . ?
C14 C12 C13 122.4(3) . . ?
C8 C13 C12 119.4(3) . . ?
C8 C13 C18 119.3(3) . . ?
C12 C13 C18 121.3(3) . . ?
C12 C14 H14 119.6 . . ?
C15 C14 C12 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C11 C17 H17 119.5 . . ?
C16 C17 C11 121.1(3) . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C13 121.4(3) . . ?
C19 C18 C23 120.2(3) . . ?
C23 C18 C13 118.3(3) . . ?
C18 C19 P1 117.2(2) . . ?
C18 C19 C20 119.4(3) . . ?
C20 C19 P1 123.4(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 119.2(3) . . ?
C21 C22 C27 122.4(3) . . ?
C27 C22 C23 118.4(3) . . ?
C22 C23 C18 119.0(3) . . ?
C24 C23 C18 122.3(3) . . ?
C24 C23 C22 118.7(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.0(4) . . ?
C26 C27 H27 119.5 . . ?
C29 C28 P1 120.4(3) . . ?
C33 C28 P1 120.7(3) . . ?
C33 C28 C29 118.0(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(4) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.7(4) . . ?
C32 C33 H33 119.6 . . ?
C35 C34 P1 116.3(3) . . ?
C35 C34 C39 118.2(4) . . ?
C39 C34 P1 125.5(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.6(4) . . ?
C38 C39 H39 119.7 . . ?
C47 S2 C45 104.22(16) . . ?
C67 P2 C58 101.03(16) . . ?
C73 P2 C58 103.03(16) . . ?
C73 P2 C67 104.78(17) . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C45 120.2(4) . . ?
C45 C40 H40 119.9 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(4) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C46 121.0(4) . . ?
C43 C42 C41 117.7(4) . . ?
C43 C42 C46 121.1(4) . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(4) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44 120.1 . . ?
C40 C45 S2 122.2(3) . . ?
C44 C45 S2 118.4(3) . . ?
C44 C45 C40 119.2(3) . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 S2 121.7(3) . . ?
C52 C47 S2 117.1(3) . . ?
C52 C47 C48 121.3(3) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.8(3) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.3(3) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C51 118.9(3) . . ?
C49 C50 C56 122.0(3) . . ?
C56 C50 C51 119.1(3) . . ?
C50 C51 C52 119.4(3) . . ?
C53 C51 C50 118.4(3) . . ?
C53 C51 C52 122.2(3) . . ?
C47 C52 C51 119.4(3) . . ?
C47 C52 C57 119.6(3) . . ?
C51 C52 C57 121.0(3) . . ?
C51 C53 H53 119.7 . . ?
C54 C53 C51 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.8(4) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.1(3) . . ?
C56 C55 H55 120.0 . . ?
C50 C56 H56 119.5 . . ?
C55 C56 C50 121.0(3) . . ?
C55 C56 H56 119.5 . . ?
C58 C57 C52 120.4(3) . . ?
C58 C57 C62 120.7(3) . . ?
C62 C57 C52 118.7(3) . . ?
C57 C58 P2 118.4(3) . . ?
C57 C58 C59 119.6(3) . . ?
C59 C58 P2 122.0(3) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(3) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C61 121.1(3) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C62 119.3(3) . . ?
C60 C61 C66 121.9(3) . . ?
C66 C61 C62 118.8(3) . . ?
C61 C62 C57 118.6(3) . . ?
C63 C62 C57 122.7(3) . . ?
C63 C62 C61 118.7(3) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.6(3) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.5(4) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.3(4) . . ?
C66 C65 H65 119.9 . . ?
C61 C66 H66 119.4 . . ?
C65 C66 C61 121.1(4) . . ?
C65 C66 H66 119.4 . . ?
C68 C67 P2 115.9(3) . . ?
C68 C67 C72 118.2(4) . . ?
C72 C67 P2 125.8(3) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 C67 121.3(5) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.1(5) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.1 . . ?
C71 C70 C69 119.8(4) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.1(5) . . ?
C72 C71 H71 120.0 . . ?
C67 C72 C71 120.5(4) . . ?
C67 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 P2 121.6(3) . . ?
C74 C73 C78 118.0(4) . . ?
C78 C73 P2 119.3(3) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 C73 121.2(4) . . ?
C75 C74 H74 119.4 . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.6(4) . . ?
C76 C75 H75 119.7 . . ?
C75 C76 H76 120.5 . . ?
C75 C76 C77 119.0(4) . . ?
C77 C76 H76 120.5 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0(4) . . ?
C78 C77 H77 120.0 . . ?
C73 C78 H78 119.4 . . ?
C77 C78 C73 121.2(4) . . ?
C77 C78 H78 119.4 . . ?
C84 S3 C86 102.74(16) . . ?
C97 P3 C106 101.34(16) . . ?
C112 P3 C97 103.23(16) . . ?
C112 P3 C106 102.50(17) . . ?
C80 C79 H79 120.1 . . ?
C80 C79 C84 119.7(4) . . ?
C84 C79 H79 120.1 . . ?
C79 C80 H80 119.1 . . ?
C79 C80 C81 121.7(4) . . ?
C81 C80 H80 119.1 . . ?
C80 C81 C82 118.0(4) . . ?
C80 C81 C85 121.2(4) . . ?
C82 C81 C85 120.8(4) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 C81 121.0(4) . . ?
C83 C82 H82 119.5 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0(4) . . ?
C84 C83 H83 120.0 . . ?
C79 C84 S3 121.0(3) . . ?
C83 C84 S3 119.3(3) . . ?
C83 C84 C79 119.5(4) . . ?
C81 C85 H85A 109.5 . . ?
C81 C85 H85B 109.5 . . ?
C81 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 S3 122.1(3) . . ?
C91 C86 S3 117.2(3) . . ?
C91 C86 C87 120.7(3) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.2(3) . . ?
C88 C87 H87 119.9 . . ?
C87 C88 H88 119.6 . . ?
C87 C88 C89 120.9(3) . . ?
C89 C88 H88 119.6 . . ?
C88 C89 C90 119.3(3) . . ?
C88 C89 C95 121.9(3) . . ?
C95 C89 C90 118.8(3) . . ?
C89 C90 C91 119.0(3) . . ?
C92 C90 C89 118.6(3) . . ?
C92 C90 C91 122.3(3) . . ?
C86 C91 C90 119.8(3) . . ?
C86 C91 C96 118.8(3) . . ?
C90 C91 C96 121.4(3) . . ?
C90 C92 H92 119.6 . . ?
C93 C92 C90 120.8(3) . . ?
C93 C92 H92 119.6 . . ?
C92 C93 H93 119.7 . . ?
C92 C93 C94 120.6(4) . . ?
C94 C93 H93 119.7 . . ?
C93 C94 H94 119.8 . . ?
C95 C94 C93 120.3(4) . . ?
C95 C94 H94 119.8 . . ?
C89 C95 H95 119.6 . . ?
C94 C95 C89 120.8(3) . . ?
C94 C95 H95 119.6 . . ?
C97 C96 C91 121.3(3) . . ?
C97 C96 C101 120.2(3) . . ?
C101 C96 C91 118.3(3) . . ?
C96 C97 P3 117.9(3) . . ?
C96 C97 C98 119.4(3) . . ?
C98 C97 P3 122.7(3) . . ?
C97 C98 H98 119.1 . . ?
C99 C98 C97 121.7(3) . . ?
C99 C98 H98 119.1 . . ?
C98 C99 H99 119.7 . . ?
C98 C99 C100 120.5(3) . . ?
C100 C99 H99 119.7 . . ?
C99 C100 C101 118.8(3) . . ?
C99 C100 C105 121.8(3) . . ?
C105 C100 C101 119.3(3) . . ?
C100 C101 C96 119.2(3) . . ?
C102 C101 C96 122.8(3) . . ?
C102 C101 C100 118.0(3) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 C101 121.0(3) . . ?
C103 C102 H102 119.5 . . ?
C102 C103 H103 119.7 . . ?
C102 C103 C104 120.5(4) . . ?
C104 C103 H103 119.7 . . ?
C103 C104 H104 119.8 . . ?
C105 C104 C103 120.3(4) . . ?
C105 C104 H104 119.8 . . ?
C100 C105 H105 119.6 . . ?
C104 C105 C100 120.8(3) . . ?
C104 C105 H105 119.6 . . ?
C107 C106 P3 117.0(3) . . ?
C107 C106 C111 118.0(4) . . ?
C111 C106 P3 125.0(3) . . ?
C106 C107 H107 119.4 . . ?
C108 C107 C106 121.1(4) . . ?
C108 C107 H107 119.4 . . ?
C107 C108 H108 119.8 . . ?
C107 C108 C109 120.4(5) . . ?
C109 C108 H108 119.8 . . ?
C108 C109 H109 120.0 . . ?
C108 C109 C110 120.0(4) . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 120.4 . . ?
C109 C110 C111 119.2(4) . . ?
C111 C110 H110 120.4 . . ?
C106 C111 H111 119.3 . . ?
C110 C111 C106 121.3(4) . . ?
C110 C111 H111 119.3 . . ?
C113 C112 P3 120.2(3) . . ?
C117 C112 P3 121.0(3) . . ?
C117 C112 C113 117.9(4) . . ?
C112 C113 H113 119.5 . . ?
C114 C113 C112 121.0(4) . . ?
C114 C113 H113 119.5 . . ?
C113 C114 H114 119.7 . . ?
C115 C114 C113 120.5(4) . . ?
C115 C114 H114 119.7 . . ?
C114 C115 H115 120.5 . . ?
C116 C115 C114 119.1(4) . . ?
C116 C115 H115 120.5 . . ?
C115 C116 H116 119.5 . . ?
C115 C116 C117 121.1(4) . . ?
C117 C116 H116 119.5 . . ?
C112 C117 H117 119.8 . . ?
C116 C117 C112 120.4(4) . . ?
C116 C117 H117 119.8 . . ?
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
S1 C6 1.777(4) . ?
S1 C8 1.770(3) . ?
P1 C19 1.840(3) . ?
P1 C28 1.829(4) . ?
P1 C34 1.840(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(5) . ?
C1 C6 1.389(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(6) . ?
C3 C4 1.395(6) . ?
C3 C7 1.507(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.417(5) . ?
C8 C13 1.373(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.362(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.418(5) . ?
C11 C12 1.420(4) . ?
C11 C17 1.415(5) . ?
C12 C13 1.428(5) . ?
C12 C14 1.413(5) . ?
C13 C18 1.495(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.361(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(5) . ?
C18 C23 1.432(4) . ?
C19 C20 1.415(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.363(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.408(5) . ?
C22 C23 1.425(5) . ?
C22 C27 1.422(5) . ?
C23 C24 1.419(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.362(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.403(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.357(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(5) . ?
C28 C33 1.386(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(5) . ?
C34 C39 1.397(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.368(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(6) . ?
C39 H39 0.9500 . ?
S2 C45 1.773(4) . ?
S2 C47 1.769(3) . ?
P2 C58 1.842(3) . ?
P2 C67 1.840(4) . ?
P2 C73 1.833(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(6) . ?
C40 C45 1.394(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(6) . ?
C42 C43 1.379(6) . ?
C42 C46 1.502(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.414(5) . ?
C47 C52 1.375(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.363(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.412(5) . ?
C50 C51 1.423(5) . ?
C50 C56 1.418(5) . ?
C51 C52 1.426(4) . ?
C51 C53 1.419(5) . ?
C52 C57 1.503(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.368(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.405(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.357(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.374(5) . ?
C57 C62 1.428(5) . ?
C58 C59 1.421(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.361(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.409(5) . ?
C61 C62 1.421(5) . ?
C61 C66 1.418(5) . ?
C62 C63 1.418(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.370(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.405(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.357(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.382(6) . ?
C67 C72 1.388(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.377(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.375(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.372(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.393(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.380(5) . ?
C73 C78 1.387(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.379(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.371(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.391(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.378(6) . ?
C78 H78 0.9500 . ?
S3 C84 1.770(4) . ?
S3 C86 1.777(3) . ?
P3 C97 1.838(4) . ?
P3 C106 1.844(4) . ?
P3 C112 1.830(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.379(6) . ?
C79 C84 1.389(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.385(6) . ?
C81 C82 1.391(6) . ?
C81 C85 1.499(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.388(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.387(5) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.415(5) . ?
C86 C91 1.380(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.365(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.411(5) . ?
C89 C90 1.423(5) . ?
C89 C95 1.417(5) . ?
C90 C91 1.425(5) . ?
C90 C92 1.409(5) . ?
C91 C96 1.497(4) . ?
C92 H92 0.9500 . ?
C92 C93 1.369(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.399(6) . ?
C94 H94 0.9500 . ?
C94 C95 1.360(6) . ?
C95 H95 0.9500 . ?
C96 C97 1.385(5) . ?
C96 C101 1.425(5) . ?
C97 C98 1.409(5) . ?
C98 H98 0.9500 . ?
C98 C99 1.355(5) . ?
C99 H99 0.9500 . ?
C99 C100 1.418(5) . ?
C100 C101 1.423(5) . ?
C100 C105 1.420(5) . ?
C101 C102 1.419(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.370(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.404(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.358(6) . ?
C105 H105 0.9500 . ?
C106 C107 1.385(6) . ?
C106 C111 1.392(6) . ?
C107 H107 0.9500 . ?
C107 C108 1.374(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.376(7) . ?
C109 H109 0.9500 . ?
C109 C110 1.384(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.387(6) . ?
C111 H111 0.9500 . ?
C112 C113 1.397(5) . ?
C112 C117 1.392(5) . ?
C113 H113 0.9500 . ?
C113 C114 1.382(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.381(7) . ?
C115 H115 0.9500 . ?
C115 C116 1.372(7) . ?
C116 H116 0.9500 . ?
C116 C117 1.390(6) . ?
C117 H117 0.9500 . ?
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
S1 C8 C9 C10 -178.0(3) . . . . ?
S1 C8 C13 C12 178.9(2) . . . . ?
S1 C8 C13 C18 -2.6(4) . . . . ?
P1 C19 C20 C21 179.1(3) . . . . ?
P1 C28 C29 C30 -169.4(3) . . . . ?
P1 C28 C33 C32 170.5(3) . . . . ?
P1 C34 C35 C36 178.2(3) . . . . ?
P1 C34 C39 C38 -177.7(3) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C1 C2 C3 C7 178.6(4) . . . . ?
C2 C1 C6 S1 -173.1(3) . . . . ?
C2 C1 C6 C5 2.4(6) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C5 C6 S1 175.0(3) . . . . ?
C4 C5 C6 C1 -0.4(6) . . . . ?
C6 S1 C8 C9 26.8(3) . . . . ?
C6 S1 C8 C13 -154.4(3) . . . . ?
C6 C1 C2 C3 -2.9(6) . . . . ?
C7 C3 C4 C5 -176.6(4) . . . . ?
C8 S1 C6 C1 -122.4(3) . . . . ?
C8 S1 C6 C5 62.2(3) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C8 C13 C18 C19 86.2(4) . . . . ?
C8 C13 C18 C23 -90.0(4) . . . . ?
C9 C8 C13 C12 -2.3(5) . . . . ?
C9 C8 C13 C18 176.2(3) . . . . ?
C9 C10 C11 C12 -3.4(5) . . . . ?
C9 C10 C11 C17 175.8(3) . . . . ?
C10 C11 C12 C13 4.3(5) . . . . ?
C10 C11 C12 C14 -177.5(3) . . . . ?
C10 C11 C17 C16 179.1(4) . . . . ?
C11 C12 C13 C8 -1.5(5) . . . . ?
C11 C12 C13 C18 -180.0(3) . . . . ?
C11 C12 C14 C15 -2.4(5) . . . . ?
C12 C11 C17 C16 -1.7(5) . . . . ?
C12 C13 C18 C19 -95.4(4) . . . . ?
C12 C13 C18 C23 88.4(4) . . . . ?
C12 C14 C15 C16 -0.2(6) . . . . ?
C13 C8 C9 C10 3.3(5) . . . . ?
C13 C12 C14 C15 175.7(3) . . . . ?
C13 C18 C19 P1 6.2(4) . . . . ?
C13 C18 C19 C20 -174.0(3) . . . . ?
C13 C18 C23 C22 174.2(3) . . . . ?
C13 C18 C23 C24 -5.7(5) . . . . ?
C14 C12 C13 C8 -179.7(3) . . . . ?
C14 C12 C13 C18 1.9(5) . . . . ?
C14 C15 C16 C17 2.0(6) . . . . ?
C15 C16 C17 C11 -1.0(6) . . . . ?
C17 C11 C12 C13 -174.9(3) . . . . ?
C17 C11 C12 C14 3.4(5) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C18 C23 C24 C25 179.5(4) . . . . ?
C19 P1 C28 C29 -146.0(3) . . . . ?
C19 P1 C28 C33 44.9(3) . . . . ?
C19 P1 C34 C35 -113.7(3) . . . . ?
C19 P1 C34 C39 64.2(3) . . . . ?
C19 C18 C23 C22 -2.0(5) . . . . ?
C19 C18 C23 C24 178.1(3) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C20 C21 C22 C27 -179.9(4) . . . . ?
C21 C22 C23 C18 0.5(5) . . . . ?
C21 C22 C23 C24 -179.6(3) . . . . ?
C21 C22 C27 C26 179.7(4) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C23 C18 C19 P1 -177.7(2) . . . . ?
C23 C18 C19 C20 2.1(5) . . . . ?
C23 C22 C27 C26 -1.2(6) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C24 C25 C26 C27 0.6(7) . . . . ?
C25 C26 C27 C22 0.3(7) . . . . ?
C27 C22 C23 C18 -178.7(3) . . . . ?
C27 C22 C23 C24 1.1(5) . . . . ?
C28 P1 C19 C18 -142.6(3) . . . . ?
C28 P1 C19 C20 37.6(3) . . . . ?
C28 P1 C34 C35 139.9(3) . . . . ?
C28 P1 C34 C39 -42.2(3) . . . . ?
C28 C29 C30 C31 -0.8(6) . . . . ?
C29 C28 C33 C32 1.1(6) . . . . ?
C29 C30 C31 C32 0.7(6) . . . . ?
C30 C31 C32 C33 0.4(7) . . . . ?
C31 C32 C33 C28 -1.3(7) . . . . ?
C33 C28 C29 C30 -0.1(6) . . . . ?
C34 P1 C19 C18 110.8(3) . . . . ?
C34 P1 C19 C20 -68.9(3) . . . . ?
C34 P1 C28 C29 -41.1(3) . . . . ?
C34 P1 C28 C33 149.8(3) . . . . ?
C34 C35 C36 C37 -0.7(7) . . . . ?
C35 C34 C39 C38 0.2(5) . . . . ?
C35 C36 C37 C38 1.0(7) . . . . ?
C36 C37 C38 C39 -0.7(7) . . . . ?
C37 C38 C39 C34 0.1(6) . . . . ?
C39 C34 C35 C36 0.1(6) . . . . ?
S2 C47 C48 C49 -178.7(3) . . . . ?
S2 C47 C52 C51 -179.7(2) . . . . ?
S2 C47 C52 C57 2.1(4) . . . . ?
P2 C58 C59 C60 178.5(3) . . . . ?
P2 C67 C68 C69 176.9(4) . . . . ?
P2 C67 C72 C71 -176.1(3) . . . . ?
P2 C73 C74 C75 -167.9(4) . . . . ?
P2 C73 C78 C77 168.5(4) . . . . ?
C40 C41 C42 C43 2.9(6) . . . . ?
C40 C41 C42 C46 -174.2(4) . . . . ?
C41 C40 C45 S2 173.3(3) . . . . ?
C41 C40 C45 C44 -0.9(6) . . . . ?
C41 C42 C43 C44 -0.3(6) . . . . ?
C42 C43 C44 C45 -2.9(6) . . . . ?
C43 C44 C45 S2 -170.9(3) . . . . ?
C43 C44 C45 C40 3.5(5) . . . . ?
C45 S2 C47 C48 22.6(3) . . . . ?
C45 S2 C47 C52 -158.3(3) . . . . ?
C45 C40 C41 C42 -2.4(6) . . . . ?
C46 C42 C43 C44 176.8(4) . . . . ?
C47 S2 C45 C40 58.0(3) . . . . ?
C47 S2 C45 C44 -127.8(3) . . . . ?
C47 C48 C49 C50 -1.3(5) . . . . ?
C47 C52 C57 C58 85.5(4) . . . . ?
C47 C52 C57 C62 -90.5(4) . . . . ?
C48 C47 C52 C51 -0.6(5) . . . . ?
C48 C47 C52 C57 -178.8(3) . . . . ?
C48 C49 C50 C51 -1.1(5) . . . . ?
C48 C49 C50 C56 178.5(3) . . . . ?
C49 C50 C51 C52 2.7(5) . . . . ?
C49 C50 C51 C53 -178.9(3) . . . . ?
C49 C50 C56 C55 179.5(4) . . . . ?
C50 C51 C52 C47 -1.8(5) . . . . ?
C50 C51 C52 C57 176.4(3) . . . . ?
C50 C51 C53 C54 -1.0(5) . . . . ?
C51 C50 C56 C55 -0.9(5) . . . . ?
C51 C52 C57 C58 -92.7(4) . . . . ?
C51 C52 C57 C62 91.3(4) . . . . ?
C51 C53 C54 C55 -0.1(6) . . . . ?
C52 C47 C48 C49 2.2(5) . . . . ?
C52 C51 C53 C54 177.3(4) . . . . ?
C52 C57 C58 P2 6.6(4) . . . . ?
C52 C57 C58 C59 -174.1(3) . . . . ?
C52 C57 C62 C61 173.6(3) . . . . ?
C52 C57 C62 C63 -5.6(5) . . . . ?
C53 C51 C52 C47 179.8(3) . . . . ?
C53 C51 C52 C57 -2.0(5) . . . . ?
C53 C54 C55 C56 0.7(7) . . . . ?
C54 C55 C56 C50 -0.2(6) . . . . ?
C56 C50 C51 C52 -176.9(3) . . . . ?
C56 C50 C51 C53 1.5(5) . . . . ?
C57 C58 C59 C60 -0.8(5) . . . . ?
C57 C62 C63 C64 178.6(4) . . . . ?
C58 P2 C67 C68 -122.0(3) . . . . ?
C58 P2 C67 C72 55.7(4) . . . . ?
C58 P2 C73 C74 -139.6(3) . . . . ?
C58 P2 C73 C78 52.1(4) . . . . ?
C58 C57 C62 C61 -2.4(5) . . . . ?
C58 C57 C62 C63 178.4(3) . . . . ?
C58 C59 C60 C61 0.4(5) . . . . ?
C59 C60 C61 C62 -1.0(5) . . . . ?
C59 C60 C61 C66 178.5(3) . . . . ?
C60 C61 C62 C57 2.0(5) . . . . ?
C60 C61 C62 C63 -178.8(3) . . . . ?
C60 C61 C66 C65 178.9(4) . . . . ?
C61 C62 C63 C64 -0.6(6) . . . . ?
C62 C57 C58 P2 -177.5(2) . . . . ?
C62 C57 C58 C59 1.8(5) . . . . ?
C62 C61 C66 C65 -1.6(6) . . . . ?
C62 C63 C64 C65 -0.6(7) . . . . ?
C63 C64 C65 C66 0.6(7) . . . . ?
C64 C65 C66 C61 0.5(7) . . . . ?
C66 C61 C62 C57 -177.5(3) . . . . ?
C66 C61 C62 C63 1.7(5) . . . . ?
C67 P2 C58 C57 109.7(3) . . . . ?
C67 P2 C58 C59 -69.5(3) . . . . ?
C67 P2 C73 C74 -34.3(4) . . . . ?
C67 P2 C73 C78 157.4(3) . . . . ?
C67 C68 C69 C70 -0.1(9) . . . . ?
C68 C67 C72 C71 1.5(6) . . . . ?
C68 C69 C70 C71 0.7(9) . . . . ?
C69 C70 C71 C72 -0.1(8) . . . . ?
C70 C71 C72 C67 -1.0(7) . . . . ?
C72 C67 C68 C69 -0.9(7) . . . . ?
C73 P2 C58 C57 -142.1(3) . . . . ?
C73 P2 C58 C59 38.6(3) . . . . ?
C73 P2 C67 C68 131.2(3) . . . . ?
C73 P2 C67 C72 -51.1(4) . . . . ?
C73 C74 C75 C76 -0.9(8) . . . . ?
C74 C73 C78 C77 -0.3(7) . . . . ?
C74 C75 C76 C77 0.8(8) . . . . ?
C75 C76 C77 C78 -0.5(8) . . . . ?
C76 C77 C78 C73 0.2(7) . . . . ?
C78 C73 C74 C75 0.6(7) . . . . ?
S3 C86 C87 C88 -178.8(3) . . . . ?
S3 C86 C91 C90 -179.7(3) . . . . ?
S3 C86 C91 C96 -0.9(4) . . . . ?
P3 C97 C98 C99 -179.1(3) . . . . ?
P3 C106 C107 C108 178.1(4) . . . . ?
P3 C106 C111 C110 -176.8(3) . . . . ?
P3 C112 C113 C114 -170.6(3) . . . . ?
P3 C112 C117 C116 171.7(3) . . . . ?
C79 C80 C81 C82 0.4(6) . . . . ?
C79 C80 C81 C85 -179.3(4) . . . . ?
C80 C79 C84 S3 176.7(3) . . . . ?
C80 C79 C84 C83 1.4(6) . . . . ?
C80 C81 C82 C83 1.8(6) . . . . ?
C81 C82 C83 C84 -2.4(6) . . . . ?
C82 C83 C84 S3 -174.6(3) . . . . ?
C82 C83 C84 C79 0.7(6) . . . . ?
C84 S3 C86 C87 31.9(3) . . . . ?
C84 S3 C86 C91 -150.0(3) . . . . ?
C84 C79 C80 C81 -2.0(6) . . . . ?
C85 C81 C82 C83 -178.5(4) . . . . ?
C86 S3 C84 C79 60.5(3) . . . . ?
C86 S3 C84 C83 -124.2(3) . . . . ?
C86 C87 C88 C89 -1.0(5) . . . . ?
C86 C91 C96 C97 87.1(4) . . . . ?
C86 C91 C96 C101 -88.3(4) . . . . ?
C87 C86 C91 C90 -1.5(5) . . . . ?
C87 C86 C91 C96 177.2(3) . . . . ?
C87 C88 C89 C90 -2.6(5) . . . . ?
C87 C88 C89 C95 178.0(4) . . . . ?
C88 C89 C90 C91 4.1(5) . . . . ?
C88 C89 C90 C92 -177.4(3) . . . . ?
C88 C89 C95 C94 177.8(4) . . . . ?
C89 C90 C91 C86 -2.1(5) . . . . ?
C89 C90 C91 C96 179.2(3) . . . . ?
C89 C90 C92 C93 -0.8(6) . . . . ?
C90 C89 C95 C94 -1.6(6) . . . . ?
C90 C91 C96 C97 -94.1(4) . . . . ?
C90 C91 C96 C101 90.4(4) . . . . ?
C90 C92 C93 C94 -1.0(7) . . . . ?
C91 C86 C87 C88 3.1(5) . . . . ?
C91 C90 C92 C93 177.6(4) . . . . ?
C91 C96 C97 P3 5.5(4) . . . . ?
C91 C96 C97 C98 -173.7(3) . . . . ?
C91 C96 C101 C100 173.2(3) . . . . ?
C91 C96 C101 C102 -6.0(5) . . . . ?
C92 C90 C91 C86 179.5(3) . . . . ?
C92 C90 C91 C96 0.8(5) . . . . ?
C92 C93 C94 C95 1.5(7) . . . . ?
C93 C94 C95 C89 -0.2(7) . . . . ?
C95 C89 C90 C91 -176.4(3) . . . . ?
C95 C89 C90 C92 2.1(5) . . . . ?
C96 C97 C98 C99 0.1(6) . . . . ?
C96 C101 C102 C103 178.0(4) . . . . ?
C97 P3 C106 C107 -116.0(3) . . . . ?
C97 P3 C106 C111 61.7(4) . . . . ?
C97 P3 C112 C113 -149.0(3) . . . . ?
C97 P3 C112 C117 41.7(3) . . . . ?
C97 C96 C101 C100 -2.3(5) . . . . ?
C97 C96 C101 C102 178.5(3) . . . . ?
C97 C98 C99 C100 -1.1(6) . . . . ?
C98 C99 C100 C101 0.5(5) . . . . ?
C98 C99 C100 C105 178.7(4) . . . . ?
C99 C100 C101 C96 1.2(5) . . . . ?
C99 C100 C101 C102 -179.6(3) . . . . ?
C99 C100 C105 C104 179.9(4) . . . . ?
C100 C101 C102 C103 -1.2(6) . . . . ?
C101 C96 C97 P3 -179.1(2) . . . . ?
C101 C96 C97 C98 1.6(5) . . . . ?
C101 C100 C105 C104 -1.9(6) . . . . ?
C101 C102 C103 C104 -0.2(7) . . . . ?
C102 C103 C104 C105 0.6(7) . . . . ?
C103 C104 C105 C100 0.5(7) . . . . ?
C105 C100 C101 C96 -177.1(3) . . . . ?
C105 C100 C101 C102 2.2(5) . . . . ?
C106 P3 C97 C96 109.2(3) . . . . ?
C106 P3 C97 C98 -71.6(3) . . . . ?
C106 P3 C112 C113 -44.0(3) . . . . ?
C106 P3 C112 C117 146.7(3) . . . . ?
C106 C107 C108 C109 -0.8(8) . . . . ?
C107 C106 C111 C110 0.8(6) . . . . ?
C107 C108 C109 C110 0.3(8) . . . . ?
C108 C109 C110 C111 0.7(7) . . . . ?
C109 C110 C111 C106 -1.3(7) . . . . ?
C111 C106 C107 C108 0.2(7) . . . . ?
C112 P3 C97 C96 -144.9(3) . . . . ?
C112 P3 C97 C98 34.3(3) . . . . ?
C112 P3 C106 C107 137.5(3) . . . . ?
C112 P3 C106 C111 -44.7(4) . . . . ?
C112 C113 C114 C115 -0.8(6) . . . . ?
C113 C112 C117 C116 2.2(6) . . . . ?
C113 C114 C115 C116 1.5(6) . . . . ?
C114 C115 C116 C117 -0.3(7) . . . . ?
C115 C116 C117 C112 -1.6(7) . . . . ?
C117 C112 C113 C114 -1.0(6) . . . . ?
