#------------------------------------------------------------------------------
#$Date: 2025-05-13 01:12:34 +0300 (Tue, 13 May 2025) $
#$Revision: 299622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/46/1574611.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_1574611
loop_
_publ_author_name
'Frey, Nathan C.'
'Sarkar, Samir'
'Dickie, Diane Amanda'
'Molino, Andrew'
'Gilliard, Robert J.'
_publ_section_title
;
 Borinine-FLP Ring Expansion: Isolation of Eight-Membered B--P Rings
 Bridged by µ2 Chalcogenide and Chloronium Ions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC02000J
_journal_year                    2025
_chemical_formula_sum            'C140 H115 B4 O3 P4 S2'
_chemical_formula_weight         2076.55
_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
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-07-06 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.182(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9273(10)
_cell_length_b                   23.9626(13)
_cell_length_c                   23.7599(12)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.2552
_cell_measurement_theta_min      2.6891
_cell_volume                     10779.1(10)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service V6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'Kappa four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonIII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'HELIOS EF double bounce multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1406
_diffrn_reflns_av_unetI/netI     0.1208
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79195
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         2.33
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4364
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1379
_refine_ls_number_reflns         19430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0844
_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)+(0.1088P)²+32.1448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11865
_reflns_number_total             19430
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02000j2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574611
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.6682(3) 0.2224(3) 0.2505(3) 0.0226(13) Uani d . . . 1 . .
B B2 0.6565(3) 0.1757(3) 0.3599(3) 0.0245(13) Uani d . . . 1 . .
S S1 0.59811(6) 0.20073(6) 0.28459(6) 0.0243(3) Uani d . . . 1 . .
P P1 0.69388(7) 0.25058(6) 0.39136(7) 0.0238(3) Uani d . . . 1 . .
P P2 0.70250(7) 0.14515(6) 0.24120(6) 0.0235(3) Uani d . . . 1 . .
C C1 0.6330(3) 0.2475(2) 0.1852(3) 0.0255(12) Uani d . . . 1 . .
C C2 0.5621(3) 0.2357(2) 0.1529(3) 0.0262(12) Uani d . . . 1 . .
H H2 0.535447 0.212285 0.170202 0.031000 Uiso calc U . R 1 . .
C C3 0.5298(3) 0.2571(2) 0.0964(3) 0.0307(13) Uani d . . . 1 . .
H H3 0.481927 0.248529 0.075767 0.037000 Uiso calc U . R 1 . .
C C4 0.5683(3) 0.2909(3) 0.0709(3) 0.0293(13) Uani d . . . 1 . .
H H4 0.546565 0.306197 0.032658 0.035000 Uiso calc U . R 1 . .
C C5 0.6387(3) 0.3027(2) 0.1009(3) 0.0271(12) Uani d . . . 1 . .
H H5 0.665124 0.325255 0.082584 0.032000 Uiso calc U . R 1 . .
C C6 0.6710(3) 0.2814(2) 0.1581(3) 0.0262(12) Uani d . . . 1 . .
C C7 0.7466(3) 0.2952(2) 0.1906(3) 0.0292(13) Uani d . . . 1 . .
C C8 0.7913(3) 0.3129(3) 0.1599(3) 0.0329(14) Uani d . . . 1 . .
H H8 0.773532 0.316391 0.118049 0.040000 Uiso calc U . R 1 . .
C C9 0.8621(3) 0.3259(3) 0.1891(3) 0.0408(16) Uani d . . . 1 . .
H H9 0.891907 0.338419 0.167258 0.049000 Uiso calc U . R 1 . .
C C10 0.8884(3) 0.3204(3) 0.2504(3) 0.0385(15) Uani d . . . 1 . .
H H10 0.936459 0.328690 0.270721 0.046000 Uiso calc U . R 1 . .
C C11 0.8442(3) 0.3028(2) 0.2815(3) 0.0298(13) Uani d . . . 1 . .
H H11 0.862461 0.299246 0.323399 0.036000 Uiso calc U . R 1 . .
C C12 0.7726(3) 0.2899(2) 0.2528(3) 0.0253(12) Uani d . . . 1 . .
C C13 0.7277(3) 0.2665(2) 0.2875(3) 0.0265(12) Uani d . . . 1 . .
C C14 0.7341(3) 0.2869(2) 0.3424(3) 0.0258(12) Uani d . . . 1 . .
C C15 0.7702(3) 0.3417(2) 0.3653(3) 0.0257(12) Uani d . . . 1 . .
C C16 0.8313(3) 0.3465(3) 0.4140(3) 0.0329(13) Uani d . . . 1 . .
H H16 0.852280 0.314006 0.435194 0.039000 Uiso calc U . R 1 . .
C C17 0.8619(4) 0.3988(3) 0.4319(3) 0.0429(16) Uani d . . . 1 . .
H H17 0.903105 0.401494 0.465375 0.051000 Uiso calc U . R 1 . .
C C18 0.8331(4) 0.4460(3) 0.4015(3) 0.0458(17) Uani d . . . 1 . .
H H18 0.854248 0.481332 0.413759 0.055000 Uiso calc U . R 1 . .
C C19 0.7723(4) 0.4421(3) 0.3525(3) 0.0435(17) Uani d . . . 1 . .
H H19 0.752107 0.474912 0.331548 0.052000 Uiso calc U . R 1 . .
C C20 0.7411(3) 0.3903(3) 0.3340(3) 0.0334(14) Uani d . . . 1 . .
H H20 0.700157 0.387889 0.300315 0.040000 Uiso calc U . R 1 . .
C C21 0.6214(3) 0.2917(2) 0.4002(3) 0.0267(12) Uani d . . . 1 . .
C C22 0.5903(3) 0.3336(2) 0.3595(3) 0.0306(13) Uani d . . . 1 . .
H H22 0.608641 0.342526 0.328143 0.037000 Uiso calc U . R 1 . .
C C23 0.5319(3) 0.3619(3) 0.3657(3) 0.0382(15) Uani d . . . 1 . .
H H23 0.509999 0.390004 0.337748 0.046000 Uiso calc U . R 1 . .
C C24 0.5053(3) 0.3503(3) 0.4110(3) 0.0352(14) Uani d . . . 1 . .
H H24 0.465942 0.370517 0.414863 0.042000 Uiso calc U . R 1 . .
C C25 0.5364(3) 0.3085(3) 0.4514(3) 0.0324(13) Uani d . . . 1 . .
H H25 0.518032 0.299834 0.482792 0.039000 Uiso calc U . R 1 . .
C C26 0.5945(3) 0.2795(3) 0.4457(3) 0.0304(13) Uani d . . . 1 . .
H H26 0.615862 0.251055 0.473397 0.037000 Uiso calc U . R 1 . .
C C27 0.7624(3) 0.2515(2) 0.4633(3) 0.0275(12) Uani d . . . 1 . .
C C28 0.8215(3) 0.2184(2) 0.4676(3) 0.0303(13) Uani d . . . 1 . .
H H28 0.822500 0.195802 0.435009 0.036000 Uiso calc U . R 1 . .
C C29 0.8790(3) 0.2182(3) 0.5192(3) 0.0366(15) Uani d . . . 1 . .
H H29 0.919542 0.196313 0.521675 0.044000 Uiso calc U . R 1 . .
C C30 0.8763(3) 0.2506(3) 0.5675(3) 0.0418(16) Uani d . . . 1 . .
H H30 0.914654 0.250101 0.603264 0.050000 Uiso calc U . R 1 . .
C C31 0.8181(3) 0.2833(3) 0.5632(3) 0.0419(16) Uani d . . . 1 . .
H H31 0.816710 0.305617 0.595818 0.050000 Uiso calc U . R 1 . .
C C32 0.7613(3) 0.2836(3) 0.5112(3) 0.0344(14) Uani d . . . 1 . .
H H32 0.721359 0.306264 0.508632 0.041000 Uiso calc U . R 1 . .
C C33 0.6092(3) 0.1499(2) 0.3973(3) 0.0278(12) Uani d . . . 1 . .
C C34 0.5362(3) 0.1613(3) 0.3832(3) 0.0301(13) Uani d . . . 1 . .
H H34 0.515547 0.187770 0.352988 0.036000 Uiso calc U . R 1 . .
C C35 0.4938(3) 0.1357(3) 0.4114(3) 0.0339(14) Uani d . . . 1 . .
H H35 0.445411 0.145698 0.401809 0.041000 Uiso calc U . R 1 . .
C C36 0.5220(3) 0.0951(3) 0.4541(3) 0.0344(14) Uani d . . . 1 . .
H H36 0.492710 0.075895 0.472509 0.041000 Uiso calc U . R 1 . .
C C37 0.5938(3) 0.0831(3) 0.4694(3) 0.0329(13) Uani d . . . 1 . .
H H37 0.613499 0.055888 0.499047 0.039000 Uiso calc U . R 1 . .
C C38 0.6372(3) 0.1099(2) 0.4423(3) 0.0282(12) Uani d . . . 1 . .
C C39 0.7141(3) 0.0967(2) 0.4599(3) 0.0277(12) Uani d . . . 1 . .
C C40 0.7499(3) 0.0762(3) 0.5168(3) 0.0357(14) Uani d . . . 1 . .
H H40 0.725359 0.072369 0.545045 0.043000 Uiso calc U . R 1 . .
C C41 0.8210(3) 0.0615(3) 0.5321(3) 0.0364(14) Uani d . . . 1 . .
H H41 0.844943 0.048071 0.570829 0.044000 Uiso calc U . R 1 . .
C C42 0.8567(3) 0.0665(2) 0.4905(3) 0.0321(13) Uani d . . . 1 . .
H H42 0.904801 0.055636 0.500297 0.038000 Uiso calc U . R 1 . .
C C43 0.8221(3) 0.0871(2) 0.4354(3) 0.0286(12) Uani d . . . 1 . .
H H43 0.847330 0.091045 0.407593 0.034000 Uiso calc U . R 1 . .
C C44 0.7507(3) 0.1026(2) 0.4185(2) 0.0244(12) Uani d . . . 1 . .
C C45 0.7154(3) 0.1289(2) 0.3594(3) 0.0258(12) Uani d . . . 1 . .
C C46 0.7263(3) 0.1060(2) 0.3109(2) 0.0225(11) Uani d . . . 1 . .
C C47 0.7539(3) 0.0482(2) 0.3114(3) 0.0259(12) Uani d . . . 1 . .
C C48 0.7152(3) 0.0056(2) 0.3273(3) 0.0289(13) Uani d . . . 1 . .
H H48 0.672374 0.014610 0.334856 0.035000 Uiso calc U . R 1 . .
C C49 0.7379(3) -0.0494(2) 0.3325(3) 0.0311(13) Uani d . . . 1 . .
H H49 0.710929 -0.077389 0.343853 0.037000 Uiso calc U . R 1 . .
C C50 0.7997(3) -0.0635(2) 0.3210(3) 0.0304(13) Uani d . . . 1 . .
H H50 0.815592 -0.101144 0.324608 0.036000 Uiso calc U . R 1 . .
C C51 0.8379(3) -0.0223(2) 0.3044(3) 0.0283(12) Uani d . . . 1 . .
H H51 0.879705 -0.031884 0.295477 0.034000 Uiso calc U . R 1 . .
C C52 0.8162(3) 0.0331(3) 0.3006(3) 0.0303(13) Uani d . . . 1 . .
H H52 0.844287 0.061014 0.290444 0.036000 Uiso calc U . R 1 . .
C C53 0.6330(3) 0.1087(2) 0.1864(3) 0.0255(12) Uani d . . . 1 . .
C C54 0.5893(3) 0.0707(2) 0.2035(3) 0.0291(13) Uani d . . . 1 . .
H H54 0.596853 0.063506 0.244340 0.035000 Uiso calc U . R 1 . .
C C55 0.5348(3) 0.0433(3) 0.1609(3) 0.0359(14) Uani d . . . 1 . .
H H55 0.505326 0.017831 0.172844 0.043000 Uiso calc U . R 1 . .
C C56 0.5237(3) 0.0531(3) 0.1016(3) 0.0403(16) Uani d . . . 1 . .
H H56 0.486988 0.034037 0.072725 0.048000 Uiso calc U . R 1 . .
C C57 0.5659(3) 0.0908(3) 0.0839(3) 0.0402(15) Uani d . . . 1 . .
H H57 0.557962 0.097388 0.042947 0.048000 Uiso calc U . R 1 . .
C C58 0.6198(3) 0.1192(2) 0.1257(3) 0.0297(13) Uani d . . . 1 . .
H H58 0.647782 0.145596 0.113237 0.036000 Uiso calc U . R 1 . .
C C59 0.7805(3) 0.1374(2) 0.2172(3) 0.0248(12) Uani d . . . 1 . .
C C60 0.8408(3) 0.1669(3) 0.2499(3) 0.0308(13) Uani d . . . 1 . .
H H60 0.838358 0.192284 0.279868 0.037000 Uiso calc U . R 1 . .
C C61 0.9042(3) 0.1587(3) 0.2383(3) 0.0335(14) Uani d . . . 1 . .
H H61 0.944646 0.179612 0.259683 0.040000 Uiso calc U . R 1 . .
C C62 0.9094(3) 0.1205(3) 0.1959(3) 0.0350(14) Uani d . . . 1 . .
H H62 0.953396 0.114305 0.189296 0.042000 Uiso calc U . R 1 . .
C C63 0.8496(3) 0.0916(3) 0.1634(3) 0.0322(13) Uani d . . . 1 . .
H H63 0.852393 0.065876 0.133722 0.039000 Uiso calc U . R 1 . .
C C64 0.7856(3) 0.1000(2) 0.1740(3) 0.0285(12) Uani d . . . 1 . .
H H64 0.744896 0.079968 0.151447 0.034000 Uiso calc U . R 1 . .
B B3 0.8440(3) 0.7128(3) 0.1420(3) 0.0252(13) Uani d . . . 1 . .
B B4 0.8378(3) 0.6784(3) 0.2570(3) 0.0244(13) Uani d . . . 1 . .
S S2 0.90549(7) 0.69381(6) 0.21791(6) 0.0255(3) Uani d . . . 1 . .
P P3 0.80451(7) 0.75544(6) 0.25973(6) 0.0233(3) Uani d . . . 1 . .
P P4 0.80708(7) 0.63551(6) 0.11844(7) 0.0249(3) Uani d . . . 1 . .
C C65 0.8889(3) 0.7315(2) 0.0989(3) 0.0278(12) Uani d . . . 1 . .
C C66 0.9603(3) 0.7169(3) 0.1112(3) 0.0297(13) Uani d . . . 1 . .
H H66 0.981995 0.693899 0.144493 0.036000 Uiso calc U . R 1 . .
C C67 1.0000(3) 0.7348(3) 0.0762(3) 0.0326(13) Uani d . . . 1 . .
H H67 1.048258 0.724335 0.085684 0.039000 Uiso calc U . R 1 . .
C C68 0.9695(3) 0.7677(3) 0.0279(3) 0.0355(14) Uani d . . . 1 . .
H H68 0.996637 0.780145 0.003770 0.043000 Uiso calc U . R 1 . .
C C69 0.8991(3) 0.7828(3) 0.0142(3) 0.0338(14) Uani d . . . 1 . .
H H69 0.878342 0.805998 -0.019189 0.041000 Uiso calc U . R 1 . .
C C70 0.8582(3) 0.7642(2) 0.0491(3) 0.0271(12) Uani d . . . 1 . .
C C71 0.7824(3) 0.7809(2) 0.0338(3) 0.0275(12) Uani d . . . 1 . .
C C72 0.7433(3) 0.7952(2) -0.0243(3) 0.0306(13) Uani d . . . 1 . .
H H72 0.765106 0.793793 -0.054547 0.037000 Uiso calc U . R 1 . .
C C73 0.6731(3) 0.8114(3) -0.0384(3) 0.0337(14) Uani d . . . 1 . .
H H73 0.647083 0.820676 -0.078032 0.040000 Uiso calc U . R 1 . .
C C74 0.6412(3) 0.8138(2) 0.0055(3) 0.0307(13) Uani d . . . 1 . .
H H74 0.593466 0.825622 -0.003989 0.037000 Uiso calc U . R 1 . .
C C75 0.6782(3) 0.7994(2) 0.0629(3) 0.0264(12) Uani d . . . 1 . .
H H75 0.655208 0.800557 0.092370 0.032000 Uiso calc U . R 1 . .
C C76 0.7495(3) 0.7828(2) 0.0786(2) 0.0252(12) Uani d . . . 1 . .
C C77 0.7868(3) 0.7614(2) 0.1395(3) 0.0260(12) Uani d . . . 1 . .
C C78 0.7770(3) 0.7878(2) 0.1870(3) 0.0266(12) Uani d . . . 1 . .
C C79 0.7475(3) 0.8470(2) 0.1822(2) 0.0249(12) Uani d . . . 1 . .
C C80 0.7861(3) 0.8885(2) 0.1654(3) 0.0279(12) Uani d . . . 1 . .
H H80 0.829468 0.879315 0.158831 0.033000 Uiso calc U . R 1 . .
C C81 0.7620(3) 0.9436(3) 0.1580(3) 0.0327(13) Uani d . . . 1 . .
H H81 0.789064 0.971685 0.146806 0.039000 Uiso calc U . R 1 . .
C C82 0.6987(3) 0.9573(3) 0.1669(3) 0.0343(14) Uani d . . . 1 . .
H H82 0.681593 0.994501 0.160919 0.041000 Uiso calc U . R 1 . .
C C83 0.6602(3) 0.9165(3) 0.1845(3) 0.0329(14) Uani d . . . 1 . .
H H83 0.616905 0.925866 0.191119 0.040000 Uiso calc U . R 1 . .
C C84 0.6846(3) 0.8621(2) 0.1926(3) 0.0282(12) Uani d . . . 1 . .
H H84 0.658231 0.834535 0.205312 0.034000 Uiso calc U . R 1 . .
C C85 0.8759(3) 0.7971(2) 0.3078(3) 0.0252(12) Uani d . . . 1 . .
C C86 0.9136(3) 0.8331(2) 0.2834(3) 0.0279(12) Uani d . . . 1 . .
H H86 0.903260 0.834869 0.241656 0.033000 Uiso calc U . R 1 . .
C C87 0.9670(3) 0.8668(3) 0.3199(3) 0.0318(13) Uani d . . . 1 . .
H H87 0.992877 0.891339 0.302969 0.038000 Uiso calc U . R 1 . .
C C88 0.9818(3) 0.8642(2) 0.3805(3) 0.0309(13) Uani d . . . 1 . .
H H88 1.016911 0.887949 0.405259 0.037000 Uiso calc U . R 1 . .
C C89 0.9462(3) 0.8277(3) 0.4053(3) 0.0312(13) Uani d . . . 1 . .
H H89 0.957096 0.826095 0.447130 0.037000 Uiso calc U . R 1 . .
C C90 0.8940(3) 0.7930(2) 0.3695(3) 0.0278(12) Uani d . . . 1 . .
H H90 0.870788 0.766625 0.386920 0.033000 Uiso calc U . R 1 . .
C C91 0.7287(3) 0.7648(2) 0.2864(3) 0.0257(12) Uani d . . . 1 . .
C C92 0.7289(3) 0.7956(2) 0.3363(3) 0.0272(12) Uani d . . . 1 . .
H H92 0.770549 0.814676 0.358571 0.033000 Uiso calc U . R 1 . .
C C93 0.6679(3) 0.7987(3) 0.3537(3) 0.0359(14) Uani d . . . 1 . .
H H93 0.668420 0.819122 0.388038 0.043000 Uiso calc U . R 1 . .
C C94 0.6071(3) 0.7717(3) 0.3206(3) 0.0371(15) Uani d . . . 1 . .
H H94 0.565727 0.773724 0.332280 0.045000 Uiso calc U . R 1 . .
C C95 0.6061(3) 0.7422(3) 0.2712(3) 0.0364(15) Uani d . . . 1 . .
H H95 0.563788 0.724428 0.248314 0.044000 Uiso calc U . R 1 . .
C C96 0.6661(3) 0.7380(3) 0.2541(3) 0.0317(13) Uani d . . . 1 . .
H H96 0.664840 0.716701 0.220038 0.038000 Uiso calc U . R 1 . .
C C97 0.8761(3) 0.6559(2) 0.3234(3) 0.0265(12) Uani d . . . 1 . .
C C98 0.9479(3) 0.6652(2) 0.3529(3) 0.0287(12) Uani d . . . 1 . .
H H98 0.973930 0.688454 0.334872 0.034000 Uiso calc U . R 1 . .
C C99 0.9823(3) 0.6416(2) 0.4078(3) 0.0304(13) Uani d . . . 1 . .
H H99 1.031359 0.647833 0.426107 0.037000 Uiso calc U . R 1 . .
C C100 0.9449(3) 0.6092(3) 0.4357(3) 0.0342(14) Uani d . . . 1 . .
H H100 0.968208 0.593139 0.473275 0.041000 Uiso calc U . R 1 . .
C C101 0.8737(3) 0.6002(2) 0.4088(3) 0.0311(13) Uani d . . . 1 . .
H H101 0.848051 0.578352 0.428471 0.037000 Uiso calc U . R 1 . .
C C102 0.8384(3) 0.6229(2) 0.3527(3) 0.0286(12) Uani d . . . 1 . .
C C103 0.7619(3) 0.6132(2) 0.3242(3) 0.0286(12) Uani d . . . 1 . .
C C104 0.7166(3) 0.6026(3) 0.3577(3) 0.0335(14) Uani d . . . 1 . .
H H104 0.735714 0.600613 0.399637 0.040000 Uiso calc U . R 1 . .
C C105 0.6445(3) 0.5950(3) 0.3312(3) 0.0370(15) Uani d . . . 1 . .
H H105 0.614647 0.588266 0.354791 0.044000 Uiso calc U . R 1 . .
C C106 0.6168(3) 0.5972(3) 0.2702(3) 0.0366(15) Uani d . . . 1 . .
H H106 0.567596 0.591877 0.251632 0.044000 Uiso calc U . R 1 . .
C C107 0.6603(3) 0.6071(2) 0.2365(3) 0.0300(13) Uani d . . . 1 . .
H H107 0.640489 0.608749 0.194613 0.036000 Uiso calc U . R 1 . .
C C108 0.7333(3) 0.6149(2) 0.2622(3) 0.0272(12) Uani d . . . 1 . .
C C109 0.7779(3) 0.6325(2) 0.2250(3) 0.0258(12) Uani d . . . 1 . .
C C110 0.7727(3) 0.6051(2) 0.1739(3) 0.0266(12) Uani d . . . 1 . .
C C111 0.7391(3) 0.5478(2) 0.1622(3) 0.0289(12) Uani d . . . 1 . .
C C112 0.7744(4) 0.5036(3) 0.1973(3) 0.0354(14) Uani d . . . 1 . .
H H112 0.819544 0.510126 0.225305 0.042000 Uiso calc U . R 1 . .
C C113 0.7455(4) 0.4504(3) 0.1926(3) 0.0413(16) Uani d . . . 1 . .
H H113 0.770998 0.420732 0.216342 0.050000 Uiso calc U . R 1 . .
C C114 0.6788(4) 0.4413(3) 0.1526(3) 0.0432(17) Uani d . . . 1 . .
H H114 0.657564 0.405469 0.149801 0.052000 Uiso calc U . R 1 . .
C C115 0.6434(4) 0.4841(3) 0.1172(3) 0.0420(17) Uani d . . . 1 . .
H H115 0.598102 0.477296 0.089572 0.050000 Uiso calc U . R 1 . .
C C116 0.6726(3) 0.5371(3) 0.1209(3) 0.0312(13) Uani d . . . 1 . .
H H116 0.647611 0.566020 0.095655 0.037000 Uiso calc U . R 1 . .
C C117 0.7340(3) 0.6237(2) 0.0510(3) 0.0253(12) Uani d . . . 1 . .
C C118 0.6757(3) 0.6592(3) 0.0412(3) 0.0339(14) Uani d . . . 1 . .
H H118 0.678057 0.690433 0.066336 0.041000 Uiso calc U . R 1 . .
C C119 0.6143(3) 0.6488(3) -0.0056(3) 0.0369(15) Uani d . . . 1 . .
H H119 0.575312 0.673646 -0.012819 0.044000 Uiso calc U . R 1 . .
C C120 0.6098(3) 0.6026(3) -0.0414(3) 0.0428(16) Uani d . . . 1 . .
H H120 0.567211 0.594830 -0.072183 0.051000 Uiso calc U . R 1 . .
C C121 0.6674(3) 0.5676(3) -0.0322(3) 0.0378(15) Uani d . . . 1 . .
H H121 0.664621 0.536354 -0.057451 0.045000 Uiso calc U . R 1 . .
C C122 0.7291(3) 0.5778(3) 0.0136(3) 0.0316(13) Uani d . . . 1 . .
H H122 0.768328 0.553494 0.019587 0.038000 Uiso calc U . R 1 . .
C C123 0.8785(3) 0.5937(2) 0.1085(3) 0.0281(12) Uani d . . . 1 . .
C C124 0.8952(3) 0.5978(2) 0.0560(3) 0.0295(13) Uani d . . . 1 . .
H H124 0.867218 0.620304 0.024526 0.035000 Uiso calc U . R 1 . .
C C125 0.9533(3) 0.5688(3) 0.0496(3) 0.0382(15) Uani d . . . 1 . .
H H125 0.964474 0.571637 0.013687 0.046000 Uiso calc U . R 1 . .
C C126 0.9943(3) 0.5362(3) 0.0950(3) 0.0370(15) Uani d . . . 1 . .
H H126 1.033023 0.515895 0.090047 0.044000 Uiso calc U . R 1 . .
C C127 0.9789(3) 0.5331(3) 0.1480(3) 0.0430(16) Uani d . . . 1 . .
H H127 1.008179 0.511514 0.179765 0.052000 Uiso calc U . R 1 . .
C C128 0.9212(3) 0.5610(3) 0.1550(3) 0.0338(14) Uani d . . . 1 . .
H H128 0.910556 0.558083 0.191203 0.041000 Uiso calc U . R 1 . .
O O1 0.7725(4) 0.0220(3) 0.0369(3) 0.0785(19) Uani d . . . 1 . .
C C129 0.7508(5) -0.0292(4) 0.0102(4) 0.066(2) Uani d . . . 1 . .
H H129 0.780374 -0.058771 0.005535 0.079000 Uiso calc U . R 1 . .
C C130 0.6721(5) -0.0289(3) -0.0095(4) 0.060(2) Uani d . . . 1 . .
H H13O 0.653219 -0.034192 0.024037 0.072000 Uiso calc U . R 1 . .
H H13P 0.652028 -0.057672 -0.040101 0.072000 Uiso calc U . R 1 . .
C C131 0.6585(6) 0.0307(5) -0.0352(4) 0.086(3) Uani d . . . 1 . .
H H13Q 0.657981 0.031799 -0.077015 0.103000 Uiso calc U . R 1 . .
H H13R 0.613544 0.046025 -0.032394 0.103000 Uiso calc U . R 1 . .
C C132 0.7226(5) 0.0619(4) 0.0057(5) 0.070(3) Uani d . . . 1 . .
H H13S 0.743712 0.086205 -0.018019 0.084000 Uiso calc U . R 1 . .
H H13T 0.707866 0.085617 0.033856 0.084000 Uiso calc U . R 1 . .
O O2 0.5839(2) 0.4034(2) 0.2381(2) 0.0470(12) Uani d . . . 1 . .
C C133 0.5746(3) 0.4621(3) 0.2424(3) 0.0426(16) Uani d . . . 1 . .
H H13A 0.612210 0.482794 0.232126 0.051000 Uiso calc U . R 1 . .
H H13B 0.576199 0.472424 0.283122 0.051000 Uiso calc U . R 1 . .
C C134 0.5027(4) 0.4758(3) 0.1987(3) 0.0497(18) Uani d . . . 1 . .
H H13C 0.505749 0.482810 0.158534 0.060000 Uiso calc U . R 1 . .
H H13D 0.481130 0.508561 0.211764 0.060000 Uiso calc U . R 1 . .
C C135 0.4615(4) 0.4224(4) 0.2006(3) 0.0523(19) Uani d . . . 1 . .
H H13E 0.443949 0.421841 0.235254 0.063000 Uiso calc U . R 1 . .
H H13F 0.421336 0.417460 0.163915 0.063000 Uiso calc U . R 1 . .
C C136 0.5185(4) 0.3782(3) 0.2060(3) 0.0494(18) Uani d . . . 1 . .
H H13G 0.509469 0.345051 0.227443 0.059000 Uiso calc U . R 1 . .
H H13H 0.519228 0.366389 0.166296 0.059000 Uiso calc U . R 1 . .
O O3 0.9666(3) 0.9116(2) 0.1785(3) 0.0650(15) Uani d . . . 1 . .
C C137 0.9650(5) 0.9073(4) 0.1183(4) 0.071(3) Uani d . . . 1 . .
H H13I 0.919185 0.892059 0.093340 0.085000 Uiso calc U . R 1 . .
H H13J 1.003513 0.882952 0.114597 0.085000 Uiso calc U . R 1 . .
C C138 0.9751(5) 0.9678(5) 0.1005(4) 0.075(3) Uani d . . . 1 . .
H H13K 0.998653 0.968990 0.069453 0.091000 Uiso calc U . R 1 . .
H H13L 0.929490 0.987849 0.086247 0.091000 Uiso calc U . R 1 . .
C C139 1.0215(6) 0.9918(4) 0.1578(5) 0.078(3) Uani d . . . 1 . .
H H13M 1.071964 0.983617 0.163782 0.094000 Uiso calc U . R 1 . .
H H13N 1.015098 1.032701 0.159445 0.094000 Uiso calc U . R 1 . .
C C140 0.9963(6) 0.9630(4) 0.2013(5) 0.080(3) Uani d . . . 1 . .
H H14A 1.036108 0.956915 0.238073 0.095000 Uiso calc U . R 1 . .
H H14B 0.960460 0.986214 0.211249 0.095000 Uiso calc U . R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 B1 C13 . . 107.7(4) ?
C1 B1 S1 . . 110.9(4) ?
C13 B1 S1 . . 117.2(4) ?
C1 B1 P2 . . 107.5(4) ?
C13 B1 P2 . . 116.3(4) ?
S1 B1 P2 . . 96.7(3) ?
C33 B2 C45 . . 106.7(5) ?
C33 B2 S1 . . 110.4(4) ?
C45 B2 S1 . . 116.2(4) ?
C33 B2 P1 . . 110.7(4) ?
C45 B2 P1 . . 116.0(4) ?
S1 B2 P1 . . 96.7(3) ?
B1 S1 B2 . . 99.9(3) ?
C21 P1 C27 . . 106.0(3) ?
C21 P1 C14 . . 109.8(3) ?
C27 P1 C14 . . 104.0(3) ?
C21 P1 B2 . . 108.3(3) ?
C27 P1 B2 . . 116.4(3) ?
C14 P1 B2 . . 112.1(3) ?
C53 P2 C59 . . 105.2(3) ?
C53 P2 C46 . . 109.2(3) ?
C59 P2 C46 . . 103.0(2) ?
C53 P2 B1 . . 108.3(3) ?
C59 P2 B1 . . 118.7(2) ?
C46 P2 B1 . . 111.9(3) ?
C6 C1 C2 . . 117.4(5) ?
C6 C1 B1 . . 121.7(5) ?
C2 C1 B1 . . 120.9(5) ?
C3 C2 C1 . . 122.3(5) ?
C3 C2 H2 . . 118.800000 ?
C1 C2 H2 . . 118.800000 ?
C4 C3 C2 . . 119.2(5) ?
C4 C3 H3 . . 120.400000 ?
C2 C3 H3 . . 120.400000 ?
C3 C4 C5 . . 120.3(5) ?
C3 C4 H4 . . 119.800000 ?
C5 C4 H4 . . 119.800000 ?
C4 C5 C6 . . 120.4(5) ?
C4 C5 H5 . . 119.800000 ?
C6 C5 H5 . . 119.800000 ?
C1 C6 C5 . . 120.4(5) ?
C1 C6 C7 . . 119.5(5) ?
C5 C6 C7 . . 120.1(5) ?
C8 C7 C12 . . 119.6(5) ?
C8 C7 C6 . . 120.4(6) ?
C12 C7 C6 . . 120.1(5) ?
C7 C8 C9 . . 121.6(6) ?
C7 C8 H8 . . 119.200000 ?
C9 C8 H8 . . 119.200000 ?
C10 C9 C8 . . 119.2(6) ?
C10 C9 H9 . . 120.400000 ?
C8 C9 H9 . . 120.400000 ?
C11 C10 C9 . . 119.7(6) ?
C11 C10 H10 . . 120.100000 ?
C9 C10 H10 . . 120.100000 ?
C10 C11 C12 . . 121.6(6) ?
C10 C11 H11 . . 119.200000 ?
C12 C11 H11 . . 119.200000 ?
C11 C12 C7 . . 118.2(5) ?
C11 C12 C13 . . 120.1(5) ?
C7 C12 C13 . . 121.5(5) ?
C14 C13 C12 . . 120.0(5) ?
C14 C13 B1 . . 125.8(5) ?
C12 C13 B1 . . 113.8(5) ?
C13 C14 C15 . . 123.2(5) ?
C13 C14 P1 . . 120.8(4) ?
C15 C14 P1 . . 115.9(4) ?
C16 C15 C20 . . 118.6(5) ?
C16 C15 C14 . . 124.2(5) ?
C20 C15 C14 . . 117.2(5) ?
C17 C16 C15 . . 120.6(6) ?
C17 C16 H16 . . 119.700000 ?
C15 C16 H16 . . 119.700000 ?
C18 C17 C16 . . 120.5(6) ?
C18 C17 H17 . . 119.700000 ?
C16 C17 H17 . . 119.700000 ?
C17 C18 C19 . . 119.8(6) ?
C17 C18 H18 . . 120.100000 ?
C19 C18 H18 . . 120.100000 ?
C20 C19 C18 . . 120.4(6) ?
C20 C19 H19 . . 119.800000 ?
C18 C19 H19 . . 119.800000 ?
C19 C20 C15 . . 120.0(6) ?
C19 C20 H20 . . 120.000000 ?
C15 C20 H20 . . 120.000000 ?
C26 C21 C22 . . 120.0(5) ?
C26 C21 P1 . . 119.5(4) ?
C22 C21 P1 . . 120.4(4) ?
C23 C22 C21 . . 118.7(6) ?
C23 C22 H22 . . 120.700000 ?
C21 C22 H22 . . 120.700000 ?
C24 C23 C22 . . 121.6(6) ?
C24 C23 H23 . . 119.200000 ?
C22 C23 H23 . . 119.200000 ?
C23 C24 C25 . . 119.4(5) ?
C23 C24 H24 . . 120.300000 ?
C25 C24 H24 . . 120.300000 ?
C24 C25 C26 . . 119.8(6) ?
C24 C25 H25 . . 120.100000 ?
C26 C25 H25 . . 120.100000 ?
C21 C26 C25 . . 120.5(6) ?
C21 C26 H26 . . 119.800000 ?
C25 C26 H26 . . 119.800000 ?
C32 C27 C28 . . 119.1(6) ?
C32 C27 P1 . . 125.5(5) ?
C28 C27 P1 . . 115.4(5) ?
C29 C28 C27 . . 120.6(6) ?
C29 C28 H28 . . 119.700000 ?
C27 C28 H28 . . 119.700000 ?
C28 C29 C30 . . 119.2(6) ?
C28 C29 H29 . . 120.400000 ?
C30 C29 H29 . . 120.400000 ?
C31 C30 C29 . . 120.1(6) ?
C31 C30 H30 . . 119.900000 ?
C29 C30 H30 . . 119.900000 ?
C30 C31 C32 . . 120.2(7) ?
C30 C31 H31 . . 119.900000 ?
C32 C31 H31 . . 119.900000 ?
C27 C32 C31 . . 120.8(6) ?
C27 C32 H32 . . 119.600000 ?
C31 C32 H32 . . 119.600000 ?
C34 C33 C38 . . 116.4(5) ?
C34 C33 B2 . . 122.2(5) ?
C38 C33 B2 . . 121.1(5) ?
C35 C34 C33 . . 122.7(6) ?
C35 C34 H34 . . 118.600000 ?
C33 C34 H34 . . 118.600000 ?
C34 C35 C36 . . 119.9(5) ?
C34 C35 H35 . . 120.100000 ?
C36 C35 H35 . . 120.100000 ?
C35 C36 C37 . . 118.9(5) ?
C35 C36 H36 . . 120.500000 ?
C37 C36 H36 . . 120.500000 ?
C38 C37 C36 . . 121.5(6) ?
C38 C37 H37 . . 119.300000 ?
C36 C37 H37 . . 119.300000 ?
C37 C38 C33 . . 120.6(5) ?
C37 C38 C39 . . 120.4(5) ?
C33 C38 C39 . . 119.0(5) ?
C44 C39 C40 . . 119.5(5) ?
C44 C39 C38 . . 119.6(5) ?
C40 C39 C38 . . 120.9(5) ?
C41 C40 C39 . . 120.6(6) ?
C41 C40 H40 . . 119.700000 ?
C39 C40 H40 . . 119.700000 ?
C42 C41 C40 . . 119.7(6) ?
C42 C41 H41 . . 120.200000 ?
C40 C41 H41 . . 120.200000 ?
C43 C42 C41 . . 119.7(5) ?
C43 C42 H42 . . 120.100000 ?
C41 C42 H42 . . 120.100000 ?
C42 C43 C44 . . 122.1(5) ?
C42 C43 H43 . . 118.900000 ?
C44 C43 H43 . . 119.000000 ?
C39 C44 C43 . . 118.4(5) ?
C39 C44 C45 . . 120.4(5) ?
C43 C44 C45 . . 121.1(5) ?
C46 C45 C44 . . 118.4(5) ?
C46 C45 B2 . . 126.4(5) ?
C44 C45 B2 . . 114.3(5) ?
C45 C46 C47 . . 121.8(5) ?
C45 C46 P2 . . 119.9(4) ?
C47 C46 P2 . . 118.2(4) ?
C52 C47 C48 . . 117.3(5) ?
C52 C47 C46 . . 126.0(5) ?
C48 C47 C46 . . 116.5(5) ?
C49 C48 C47 . . 121.6(5) ?
C49 C48 H48 . . 119.200000 ?
C47 C48 H48 . . 119.200000 ?
C50 C49 C48 . . 120.1(5) ?
C50 C49 H49 . . 119.900000 ?
C48 C49 H49 . . 119.900000 ?
C51 C50 C49 . . 119.0(5) ?
C51 C50 H50 . . 120.500000 ?
C49 C50 H50 . . 120.500000 ?
C50 C51 C52 . . 121.0(5) ?
C50 C51 H51 . . 119.500000 ?
C52 C51 H51 . . 119.500000 ?
C51 C52 C47 . . 120.8(5) ?
C51 C52 H52 . . 119.600000 ?
C47 C52 H52 . . 119.600000 ?
C54 C53 C58 . . 118.5(5) ?
C54 C53 P2 . . 120.8(4) ?
C58 C53 P2 . . 120.6(4) ?
C55 C54 C53 . . 120.5(6) ?
C55 C54 H54 . . 119.700000 ?
C53 C54 H54 . . 119.700000 ?
C56 C55 C54 . . 120.2(6) ?
C56 C55 H55 . . 119.900000 ?
C54 C55 H55 . . 119.900000 ?
C55 C56 C57 . . 120.2(6) ?
C55 C56 H56 . . 119.900000 ?
C57 C56 H56 . . 119.900000 ?
C56 C57 C58 . . 120.6(6) ?
C56 C57 H57 . . 119.700000 ?
C58 C57 H57 . . 119.700000 ?
C57 C58 C53 . . 120.0(6) ?
C57 C58 H58 . . 120.000000 ?
C53 C58 H58 . . 120.000000 ?
C64 C59 C60 . . 119.1(5) ?
C64 C59 P2 . . 124.2(4) ?
C60 C59 P2 . . 116.2(4) ?
C61 C60 C59 . . 119.7(6) ?
C61 C60 H60 . . 120.200000 ?
C59 C60 H60 . . 120.200000 ?
C60 C61 C62 . . 121.0(6) ?
C60 C61 H61 . . 119.500000 ?
C62 C61 H61 . . 119.500000 ?
C63 C62 C61 . . 119.3(5) ?
C63 C62 H62 . . 120.400000 ?
C61 C62 H62 . . 120.400000 ?
C62 C63 C64 . . 120.2(6) ?
C62 C63 H63 . . 119.900000 ?
C64 C63 H63 . . 119.900000 ?
C63 C64 C59 . . 120.7(5) ?
C63 C64 H64 . . 119.700000 ?
C59 C64 H64 . . 119.700000 ?
C77 B3 C65 . . 107.4(5) ?
C77 B3 S2 . . 116.6(4) ?
C65 B3 S2 . . 110.4(4) ?
C77 B3 P4 . . 117.4(4) ?
C65 B3 P4 . . 107.9(4) ?
S2 B3 P4 . . 96.7(3) ?
C97 B4 C109 . . 106.6(5) ?
C97 B4 S2 . . 110.5(4) ?
C109 B4 S2 . . 115.6(4) ?
C97 B4 P3 . . 110.1(4) ?
C109 B4 P3 . . 116.3(4) ?
S2 B4 P3 . . 97.5(3) ?
B3 S2 B4 . . 99.6(3) ?
C78 P3 C85 . . 108.0(3) ?
C78 P3 C91 . . 104.0(3) ?
C85 P3 C91 . . 106.5(3) ?
C78 P3 B4 . . 112.0(3) ?
C85 P3 B4 . . 109.2(3) ?
C91 P3 B4 . . 116.7(3) ?
C110 P4 C123 . . 111.2(3) ?
C110 P4 C117 . . 101.4(3) ?
C123 P4 C117 . . 104.1(3) ?
C110 P4 B3 . . 110.8(3) ?
C123 P4 B3 . . 108.1(3) ?
C117 P4 B3 . . 120.8(3) ?
C70 C65 C66 . . 117.8(5) ?
C70 C65 B3 . . 120.7(5) ?
C66 C65 B3 . . 121.5(5) ?
C67 C66 C65 . . 122.0(6) ?
C67 C66 H66 . . 119.000000 ?
C65 C66 H66 . . 119.000000 ?
C68 C67 C66 . . 119.7(6) ?
C68 C67 H67 . . 120.100000 ?
C66 C67 H67 . . 120.100000 ?
C67 C68 C69 . . 120.0(6) ?
C67 C68 H68 . . 120.000000 ?
C69 C68 H68 . . 120.000000 ?
C68 C69 C70 . . 120.6(6) ?
C68 C69 H69 . . 119.700000 ?
C70 C69 H69 . . 119.700000 ?
C65 C70 C69 . . 119.9(5) ?
C65 C70 C71 . . 120.1(5) ?
C69 C70 C71 . . 120.0(5) ?
C72 C71 C76 . . 119.2(5) ?
C72 C71 C70 . . 121.0(5) ?
C76 C71 C70 . . 119.8(5) ?
C73 C72 C71 . . 121.0(6) ?
C73 C72 H72 . . 119.500000 ?
C71 C72 H72 . . 119.500000 ?
C74 C73 C72 . . 119.8(6) ?
C74 C73 H73 . . 120.100000 ?
C72 C73 H73 . . 120.100000 ?
C75 C74 C73 . . 120.4(5) ?
C75 C74 H74 . . 119.800000 ?
C73 C74 H74 . . 119.800000 ?
C74 C75 C76 . . 121.1(5) ?
C74 C75 H75 . . 119.400000 ?
C76 C75 H75 . . 119.400000 ?
C75 C76 C71 . . 118.4(5) ?
C75 C76 C77 . . 120.5(5) ?
C71 C76 C77 . . 120.7(5) ?
C78 C77 C76 . . 119.2(5) ?
C78 C77 B3 . . 125.9(5) ?
C76 C77 B3 . . 114.5(5) ?
C77 C78 C79 . . 121.5(5) ?
C77 C78 P3 . . 120.8(4) ?
C79 C78 P3 . . 117.5(4) ?
C80 C79 C84 . . 118.2(5) ?
C80 C79 C78 . . 116.8(5) ?
C84 C79 C78 . . 125.0(5) ?
C79 C80 C81 . . 120.8(5) ?
C79 C80 H80 . . 119.600000 ?
C81 C80 H80 . . 119.600000 ?
C82 C81 C80 . . 119.9(6) ?
C82 C81 H81 . . 120.000000 ?
C80 C81 H81 . . 120.000000 ?
C81 C82 C83 . . 119.9(6) ?
C81 C82 H82 . . 120.100000 ?
C83 C82 H82 . . 120.100000 ?
C84 C83 C82 . . 120.1(5) ?
C84 C83 H83 . . 119.900000 ?
C82 C83 H83 . . 119.900000 ?
C83 C84 C79 . . 121.0(5) ?
C83 C84 H84 . . 119.500000 ?
C79 C84 H84 . . 119.500000 ?
C86 C85 C90 . . 119.1(5) ?
C86 C85 P3 . . 119.9(5) ?
C90 C85 P3 . . 121.0(4) ?
C85 C86 C87 . . 120.5(6) ?
C85 C86 H86 . . 119.700000 ?
C87 C86 H86 . . 119.700000 ?
C88 C87 C86 . . 119.6(6) ?
C88 C87 H87 . . 120.200000 ?
C86 C87 H87 . . 120.200000 ?
C89 C88 C87 . . 120.5(6) ?
C89 C88 H88 . . 119.700000 ?
C87 C88 H88 . . 119.700000 ?
C88 C89 C90 . . 120.5(6) ?
C88 C89 H89 . . 119.800000 ?
C90 C89 H89 . . 119.800000 ?
C89 C90 C85 . . 119.7(6) ?
C89 C90 H90 . . 120.200000 ?
C85 C90 H90 . . 120.200000 ?
C92 C91 C96 . . 118.3(5) ?
C92 C91 P3 . . 125.2(4) ?
C96 C91 P3 . . 116.5(5) ?
C91 C92 C93 . . 120.3(6) ?
C91 C92 H92 . . 119.900000 ?
C93 C92 H92 . . 119.900000 ?
C94 C93 C92 . . 119.7(6) ?
C94 C93 H93 . . 120.100000 ?
C92 C93 H93 . . 120.100000 ?
C95 C94 C93 . . 120.4(6) ?
C95 C94 H94 . . 119.800000 ?
C93 C94 H94 . . 119.800000 ?
C94 C95 C96 . . 120.6(6) ?
C94 C95 H95 . . 119.700000 ?
C96 C95 H95 . . 119.700000 ?
C95 C96 C91 . . 120.7(6) ?
C95 C96 H96 . . 119.700000 ?
C91 C96 H96 . . 119.700000 ?
C98 C97 C102 . . 117.4(5) ?
C98 C97 B4 . . 122.3(5) ?
C102 C97 B4 . . 120.3(5) ?
C99 C98 C97 . . 122.1(6) ?
C99 C98 H98 . . 118.900000 ?
C97 C98 H98 . . 118.900000 ?
C100 C99 C98 . . 119.8(5) ?
C100 C99 H99 . . 120.100000 ?
C98 C99 H99 . . 120.100000 ?
C99 C100 C101 . . 119.8(6) ?
C99 C100 H100 . . 120.100000 ?
C101 C100 H100 . . 120.100000 ?
C100 C101 C102 . . 121.0(6) ?
C100 C101 H101 . . 119.500000 ?
C102 C101 H101 . . 119.500000 ?
C101 C102 C97 . . 119.8(5) ?
C101 C102 C103 . . 120.8(5) ?
C97 C102 C103 . . 119.4(5) ?
C104 C103 C108 . . 118.7(5) ?
C104 C103 C102 . . 121.5(6) ?
C108 C103 C102 . . 119.8(5) ?
C105 C104 C103 . . 121.7(6) ?
C105 C104 H104 . . 119.200000 ?
C103 C104 H104 . . 119.200000 ?
C106 C105 C104 . . 119.3(6) ?
C106 C105 H105 . . 120.400000 ?
C104 C105 H105 . . 120.400000 ?
C107 C106 C105 . . 120.0(6) ?
C107 C106 H106 . . 120.000000 ?
C105 C106 H106 . . 120.000000 ?
C106 C107 C108 . . 121.8(6) ?
C106 C107 H107 . . 119.100000 ?
C108 C107 H107 . . 119.100000 ?
C107 C108 C103 . . 118.5(5) ?
C107 C108 C109 . . 120.4(5) ?
C103 C108 C109 . . 120.5(5) ?
C110 C109 C108 . . 120.0(5) ?
C110 C109 B4 . . 125.9(5) ?
C108 C109 B4 . . 113.4(5) ?
C109 C110 C111 . . 120.7(5) ?
C109 C110 P4 . . 121.0(4) ?
C111 C110 P4 . . 118.3(4) ?
C112 C111 C116 . . 117.9(6) ?
C112 C111 C110 . . 117.8(5) ?
C116 C111 C110 . . 124.2(5) ?
C113 C112 C111 . . 122.0(6) ?
C113 C112 H112 . . 119.000000 ?
C111 C112 H112 . . 119.000000 ?
C112 C113 C114 . . 118.9(7) ?
C112 C113 H113 . . 120.600000 ?
C114 C113 H113 . . 120.600000 ?
C115 C114 C113 . . 120.0(6) ?
C115 C114 H114 . . 120.000000 ?
C113 C114 H114 . . 120.000000 ?
C114 C115 C116 . . 121.3(6) ?
C114 C115 H115 . . 119.400000 ?
C116 C115 H115 . . 119.400000 ?
C115 C116 C111 . . 119.8(6) ?
C115 C116 H116 . . 120.100000 ?
C111 C116 H116 . . 120.100000 ?
C122 C117 C118 . . 118.8(5) ?
C122 C117 P4 . . 124.1(4) ?
C118 C117 P4 . . 116.5(5) ?
C119 C118 C117 . . 120.1(6) ?
C119 C118 H118 . . 120.000000 ?
C117 C118 H118 . . 120.000000 ?
C120 C119 C118 . . 120.3(6) ?
C120 C119 H119 . . 119.900000 ?
C118 C119 H119 . . 119.900000 ?
C121 C120 C119 . . 119.9(6) ?
C121 C120 H120 . . 120.100000 ?
C119 C120 H120 . . 120.100000 ?
C120 C121 C122 . . 120.4(6) ?
C120 C121 H121 . . 119.800000 ?
C122 C121 H121 . . 119.800000 ?
C121 C122 C117 . . 120.5(6) ?
C121 C122 H122 . . 119.700000 ?
C117 C122 H122 . . 119.700000 ?
C124 C123 C128 . . 119.3(5) ?
C124 C123 P4 . . 119.6(4) ?
C128 C123 P4 . . 120.8(5) ?
C123 C124 C125 . . 120.0(6) ?
C123 C124 H124 . . 120.000000 ?
C125 C124 H124 . . 120.000000 ?
C126 C125 C124 . . 120.5(6) ?
C126 C125 H125 . . 119.800000 ?
C124 C125 H125 . . 119.800000 ?
C125 C126 C127 . . 119.7(6) ?
C125 C126 H126 . . 120.100000 ?
C127 C126 H126 . . 120.100000 ?
C128 C127 C126 . . 120.7(6) ?
C128 C127 H127 . . 119.700000 ?
C126 C127 H127 . . 119.700000 ?
C127 C128 C123 . . 119.7(6) ?
C127 C128 H128 . . 120.100000 ?
C123 C128 H128 . . 120.100000 ?
C129 O1 C132 . . 107.0(7) ?
O1 C129 C130 . . 106.7(7) ?
O1 C129 H129 . . 126.700000 ?
C130 C129 H129 . . 126.700000 ?
C129 C130 C131 . . 99.6(7) ?
C129 C130 H13O . . 111.900000 ?
C131 C130 H13O . . 111.900000 ?
C129 C130 H13P . . 111.900000 ?
C131 C130 H13P . . 111.900000 ?
H13O C130 H13P . . 109.600000 ?
C132 C131 C130 . . 101.1(8) ?
C132 C131 H13Q . . 111.600000 ?
C130 C131 H13Q . . 111.600000 ?
C132 C131 H13R . . 111.600000 ?
C130 C131 H13R . . 111.600000 ?
H13Q C131 H13R . . 109.400000 ?
O1 C132 C131 . . 108.2(7) ?
O1 C132 H13S . . 110.100000 ?
C131 C132 H13S . . 110.100000 ?
O1 C132 H13T . . 110.100000 ?
C131 C132 H13T . . 110.100000 ?
H13S C132 H13T . . 108.400000 ?
C136 O2 C133 . . 109.8(5) ?
O2 C133 C134 . . 106.3(6) ?
O2 C133 H13A . . 110.500000 ?
C134 C133 H13A . . 110.500000 ?
O2 C133 H13B . . 110.500000 ?
C134 C133 H13B . . 110.500000 ?
H13A C133 H13B . . 108.700000 ?
C133 C134 C135 . . 101.5(6) ?
C133 C134 H13C . . 111.500000 ?
C135 C134 H13C . . 111.500000 ?
C133 C134 H13D . . 111.500000 ?
C135 C134 H13D . . 111.500000 ?
H13C C134 H13D . . 109.300000 ?
C136 C135 C134 . . 101.0(6) ?
C136 C135 H13E . . 111.600000 ?
C134 C135 H13E . . 111.600000 ?
C136 C135 H13F . . 111.600000 ?
C134 C135 H13F . . 111.600000 ?
H13E C135 H13F . . 109.400000 ?
O2 C136 C135 . . 106.5(6) ?
O2 C136 H13G . . 110.400000 ?
C135 C136 H13G . . 110.400000 ?
O2 C136 H13H . . 110.400000 ?
C135 C136 H13H . . 110.400000 ?
H13G C136 H13H . . 108.600000 ?
C140 O3 C137 . . 109.1(7) ?
O3 C137 C138 . . 104.1(7) ?
O3 C137 H13I . . 110.900000 ?
C138 C137 H13I . . 110.900000 ?
O3 C137 H13J . . 110.900000 ?
C138 C137 H13J . . 110.900000 ?
H13I C137 H13J . . 109.000000 ?
C139 C138 C137 . . 102.0(8) ?
C139 C138 H13K . . 111.400000 ?
C137 C138 H13K . . 111.400000 ?
C139 C138 H13L . . 111.400000 ?
C137 C138 H13L . . 111.400000 ?
H13K C138 H13L . . 109.200000 ?
C140 C139 C138 . . 102.2(9) ?
C140 C139 H13M . . 111.300000 ?
C138 C139 H13M . . 111.300000 ?
C140 C139 H13N . . 111.300000 ?
C138 C139 H13N . . 111.300000 ?
H13M C139 H13N . . 109.200000 ?
O3 C140 C139 . . 109.8(8) ?
O3 C140 H14A . . 109.700000 ?
C139 C140 H14A . . 109.700000 ?
O3 C140 H14B . . 109.700000 ?
C139 C140 H14B . . 109.700000 ?
H14A C140 H14B . . 108.200000 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C1 . 1.606(8) ?
B1 C13 . 1.627(8) ?
B1 S1 . 1.893(6) ?
B1 P2 . 2.008(6) ?
B2 C33 . 1.608(8) ?
B2 C45 . 1.626(8) ?
B2 S1 . 1.902(7) ?
B2 P1 . 1.996(7) ?
P1 C21 . 1.815(5) ?
P1 C27 . 1.825(6) ?
P1 C14 . 1.826(6) ?
P2 C53 . 1.802(6) ?
P2 C59 . 1.825(5) ?
P2 C46 . 1.832(6) ?
C1 C6 . 1.398(8) ?
C1 C2 . 1.410(8) ?
C2 C3 . 1.391(8) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.379(8) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.389(8) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.406(8) ?
C5 H5 . 0.950000 ?
C6 C7 . 1.500(8) ?
C7 C8 . 1.382(8) ?
C7 C12 . 1.411(8) ?
C8 C9 . 1.399(9) ?
C8 H8 . 0.950000 ?
C9 C10 . 1.393(10) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.382(8) ?
C10 H10 . 0.950000 ?
C11 C12 . 1.410(8) ?
C11 H11 . 0.950000 ?
C12 C13 . 1.501(8) ?
C13 C14 . 1.360(8) ?
C14 C15 . 1.515(8) ?
C15 C16 . 1.400(8) ?
C15 C20 . 1.405(8) ?
C16 C17 . 1.400(9) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.369(10) ?
C17 H17 . 0.950000 ?
C18 C19 . 1.397(10) ?
C18 H18 . 0.950000 ?
C19 C20 . 1.397(9) ?
C19 H19 . 0.950000 ?
C20 H20 . 0.950000 ?
C21 C26 . 1.379(8) ?
C21 C22 . 1.397(8) ?
C22 C23 . 1.395(8) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.370(9) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.391(9) ?
C24 H24 . 0.950000 ?
C25 C26 . 1.395(8) ?
C25 H25 . 0.950000 ?
C26 H26 . 0.950000 ?
C27 C32 . 1.379(9) ?
C27 C28 . 1.398(8) ?
C28 C29 . 1.393(9) ?
C28 H28 . 0.950000 ?
C29 C30 . 1.400(10) ?
C29 H29 . 0.950000 ?
C30 C31 . 1.375(10) ?
C30 H30 . 0.950000 ?
C31 C32 . 1.391(9) ?
C31 H31 . 0.950000 ?
C32 H32 . 0.950000 ?
C33 C34 . 1.414(8) ?
C33 C38 . 1.414(8) ?
C34 C35 . 1.376(8) ?
C34 H34 . 0.950000 ?
C35 C36 . 1.390(9) ?
C35 H35 . 0.950000 ?
C36 C37 . 1.392(8) ?
C36 H36 . 0.950000 ?
C37 C38 . 1.387(8) ?
C37 H37 . 0.950000 ?
C38 C39 . 1.492(8) ?
C39 C44 . 1.403(8) ?
C39 C40 . 1.405(8) ?
C40 C41 . 1.393(9) ?
C40 H40 . 0.950000 ?
C41 C42 . 1.393(9) ?
C41 H41 . 0.950000 ?
C42 C43 . 1.367(8) ?
C42 H42 . 0.950000 ?
C43 C44 . 1.404(8) ?
C43 H43 . 0.950000 ?
C44 C45 . 1.499(8) ?
C45 C46 . 1.352(8) ?
C46 C47 . 1.491(8) ?
C47 C52 . 1.391(8) ?
C47 C48 . 1.401(8) ?
C48 C49 . 1.385(8) ?
C48 H48 . 0.950000 ?
C49 C50 . 1.384(8) ?
C49 H49 . 0.950000 ?
C50 C51 . 1.378(8) ?
C50 H50 . 0.950000 ?
C51 C52 . 1.390(8) ?
C51 H51 . 0.950000 ?
C52 H52 . 0.950000 ?
C53 C54 . 1.405(8) ?
C53 C58 . 1.406(8) ?
C54 C55 . 1.395(8) ?
C54 H54 . 0.950000 ?
C55 C56 . 1.376(10) ?
C55 H55 . 0.950000 ?
C56 C57 . 1.386(10) ?
C56 H56 . 0.950000 ?
C57 C58 . 1.391(9) ?
C57 H57 . 0.950000 ?
C58 H58 . 0.950000 ?
C59 C64 . 1.390(8) ?
C59 C60 . 1.403(8) ?
C60 C61 . 1.387(8) ?
C60 H60 . 0.950000 ?
C61 C62 . 1.388(9) ?
C61 H61 . 0.950000 ?
C62 C63 . 1.388(9) ?
C62 H62 . 0.950000 ?
C63 C64 . 1.389(8) ?
C63 H63 . 0.950000 ?
C64 H64 . 0.950000 ?
B3 C77 . 1.618(8) ?
B3 C65 . 1.619(8) ?
B3 S2 . 1.892(7) ?
B3 P4 . 2.007(7) ?
B4 C97 . 1.616(9) ?
B4 C109 . 1.627(8) ?
B4 S2 . 1.899(6) ?
B4 P3 . 1.970(6) ?
P3 C78 . 1.816(6) ?
P3 C85 . 1.820(6) ?
P3 C91 . 1.825(6) ?
P4 C110 . 1.816(6) ?
P4 C123 . 1.817(6) ?
P4 C117 . 1.820(6) ?
C65 C70 . 1.391(8) ?
C65 C66 . 1.406(8) ?
C66 C67 . 1.382(8) ?
C66 H66 . 0.950000 ?
C67 C68 . 1.369(9) ?
C67 H67 . 0.950000 ?
C68 C69 . 1.386(9) ?
C68 H68 . 0.950000 ?
C69 C70 . 1.407(8) ?
C69 H69 . 0.950000 ?
C70 C71 . 1.492(7) ?
C71 C72 . 1.400(8) ?
C71 C76 . 1.413(8) ?
C72 C73 . 1.388(9) ?
C72 H72 . 0.950000 ?
C73 C74 . 1.380(9) ?
C73 H73 . 0.950000 ?
C74 C75 . 1.376(8) ?
C74 H74 . 0.950000 ?
C75 C76 . 1.410(8) ?
C75 H75 . 0.950000 ?
C76 C77 . 1.495(8) ?
C77 C78 . 1.361(8) ?
C78 C79 . 1.526(8) ?
C79 C80 . 1.392(8) ?
C79 C84 . 1.397(8) ?
C80 C81 . 1.397(8) ?
C80 H80 . 0.950000 ?
C81 C82 . 1.382(9) ?
C81 H81 . 0.950000 ?
C82 C83 . 1.386(9) ?
C82 H82 . 0.950000 ?
C83 C84 . 1.384(8) ?
C83 H83 . 0.950000 ?
C84 H84 . 0.950000 ?
C85 C86 . 1.385(8) ?
C85 C90 . 1.398(8) ?
C86 C87 . 1.400(8) ?
C86 H86 . 0.950000 ?
C87 C88 . 1.378(9) ?
C87 H87 . 0.950000 ?
C88 C89 . 1.369(9) ?
C88 H88 . 0.950000 ?
C89 C90 . 1.396(8) ?
C89 H89 . 0.950000 ?
C90 H90 . 0.950000 ?
C91 C92 . 1.396(8) ?
C91 C96 . 1.400(8) ?
C92 C93 . 1.402(8) ?
C92 H92 . 0.950000 ?
C93 C94 . 1.382(9) ?
C93 H93 . 0.950000 ?
C94 C95 . 1.366(10) ?
C94 H94 . 0.950000 ?
C95 C96 . 1.380(8) ?
C95 H95 . 0.950000 ?
C96 H96 . 0.950000 ?
C97 C98 . 1.400(8) ?
C97 C102 . 1.414(8) ?
C98 C99 . 1.390(8) ?
C98 H98 . 0.950000 ?
C99 C100 . 1.379(9) ?
C99 H99 . 0.950000 ?
C100 C101 . 1.380(9) ?
C100 H100 . 0.950000 ?
C101 C102 . 1.407(9) ?
C101 H101 . 0.950000 ?
C102 C103 . 1.481(8) ?
C103 C104 . 1.400(8) ?
C103 C108 . 1.405(8) ?
C104 C105 . 1.389(9) ?
C104 H104 . 0.950000 ?
C105 C106 . 1.382(9) ?
C105 H105 . 0.950000 ?
C106 C107 . 1.373(9) ?
C106 H106 . 0.950000 ?
C107 C108 . 1.403(8) ?
C107 H107 . 0.950000 ?
C108 C109 . 1.496(8) ?
C109 C110 . 1.354(8) ?
C110 C111 . 1.516(8) ?
C111 C112 . 1.395(9) ?
C111 C116 . 1.405(8) ?
C112 C113 . 1.389(9) ?
C112 H112 . 0.950000 ?
C113 C114 . 1.390(10) ?
C113 H113 . 0.950000 ?
C114 C115 . 1.374(11) ?
C114 H114 . 0.950000 ?
C115 C116 . 1.387(9) ?
C115 H115 . 0.950000 ?
C116 H116 . 0.950000 ?
C117 C122 . 1.396(8) ?
C117 C118 . 1.400(8) ?
C118 C119 . 1.395(9) ?
C118 H118 . 0.950000 ?
C119 C120 . 1.383(10) ?
C119 H119 . 0.950000 ?
C120 C121 . 1.382(10) ?
C120 H120 . 0.950000 ?
C121 C122 . 1.387(8) ?
C121 H121 . 0.950000 ?
C122 H122 . 0.950000 ?
C123 C124 . 1.390(8) ?
C123 C128 . 1.405(8) ?
C124 C125 . 1.397(8) ?
C124 H124 . 0.950000 ?
C125 C126 . 1.374(9) ?
C125 H125 . 0.950000 ?
C126 C127 . 1.389(10) ?
C126 H126 . 0.950000 ?
C127 C128 . 1.384(9) ?
C127 H127 . 0.950000 ?
C128 H128 . 0.950000 ?
O1 C129 . 1.387(11) ?
O1 C132 . 1.410(12) ?
C129 C130 . 1.490(12) ?
C129 H129 . 0.950000 ?
C130 C131 . 1.544(14) ?
C130 H13O . 0.990000 ?
C130 H13P . 0.990000 ?
C131 C132 . 1.537(15) ?
C131 H13Q . 0.990000 ?
C131 H13R . 0.990000 ?
C132 H13S . 0.990000 ?
C132 H13T . 0.990000 ?
O2 C136 . 1.422(8) ?
O2 C133 . 1.428(9) ?
C133 C134 . 1.519(10) ?
C133 H13A . 0.990000 ?
C133 H13B . 0.990000 ?
C134 C135 . 1.528(11) ?
C134 H13C . 0.990000 ?
C134 H13D . 0.990000 ?
C135 C136 . 1.528(11) ?
C135 H13E . 0.990000 ?
C135 H13F . 0.990000 ?
C136 H13G . 0.990000 ?
C136 H13H . 0.990000 ?
O3 C140 . 1.400(12) ?
O3 C137 . 1.424(11) ?
C137 C138 . 1.542(14) ?
C137 H13I . 0.990000 ?
C137 H13J . 0.990000 ?
C138 C139 . 1.502(14) ?
C138 H13K . 0.990000 ?
C138 H13L . 0.990000 ?
C139 C140 . 1.457(13) ?
C139 H13M . 0.990000 ?
C139 H13N . 0.990000 ?
C140 H14A . 0.990000 ?
C140 H14B . 0.990000 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 B1 S1 B2 . . . . -178.5(4) ?
C13 B1 S1 B2 . . . . -54.3(5) ?
P2 B1 S1 B2 . . . . 69.9(3) ?
C13 B1 C1 C6 . . . . 30.7(7) ?
S1 B1 C1 C6 . . . . 160.1(4) ?
P2 B1 C1 C6 . . . . -95.3(5) ?
C13 B1 C1 C2 . . . . -149.7(5) ?
S1 B1 C1 C2 . . . . -20.3(7) ?
P2 B1 C1 C2 . . . . 84.3(5) ?
C6 C1 C2 C3 . . . . -0.9(8) ?
B1 C1 C2 C3 . . . . 179.5(5) ?
C1 C2 C3 C4 . . . . 0.2(9) ?
C2 C3 C4 C5 . . . . 1.0(9) ?
C3 C4 C5 C6 . . . . -1.5(9) ?
C2 C1 C6 C5 . . . . 0.3(8) ?
B1 C1 C6 C5 . . . . 179.9(5) ?
C2 C1 C6 C7 . . . . -180.0(5) ?
B1 C1 C6 C7 . . . . -0.3(8) ?
C4 C5 C6 C1 . . . . 0.9(8) ?
C4 C5 C6 C7 . . . . -178.9(5) ?
C1 C6 C7 C8 . . . . 159.7(6) ?
C5 C6 C7 C8 . . . . -20.6(8) ?
C1 C6 C7 C12 . . . . -20.1(8) ?
C5 C6 C7 C12 . . . . 159.6(5) ?
C12 C7 C8 C9 . . . . 0.0(9) ?
C6 C7 C8 C9 . . . . -179.9(6) ?
C7 C8 C9 C10 . . . . 0.6(10) ?
C8 C9 C10 C11 . . . . -0.7(10) ?
C9 C10 C11 C12 . . . . 0.3(10) ?
C10 C11 C12 C7 . . . . 0.2(9) ?
C10 C11 C12 C13 . . . . 175.2(6) ?
C8 C7 C12 C11 . . . . -0.4(8) ?
C6 C7 C12 C11 . . . . 179.5(5) ?
C8 C7 C12 C13 . . . . -175.2(5) ?
C6 C7 C12 C13 . . . . 4.6(8) ?
C11 C12 C13 C14 . . . . 40.3(8) ?
C7 C12 C13 C14 . . . . -144.9(6) ?
C11 C12 C13 B1 . . . . -146.2(5) ?
C7 C12 C13 B1 . . . . 28.5(7) ?
C1 B1 C13 C14 . . . . 129.9(6) ?
S1 B1 C13 C14 . . . . 4.1(8) ?
P2 B1 C13 C14 . . . . -109.5(6) ?
C1 B1 C13 C12 . . . . -43.1(6) ?
S1 B1 C13 C12 . . . . -168.9(4) ?
P2 B1 C13 C12 . . . . 77.5(5) ?
C12 C13 C14 C15 . . . . 16.2(8) ?
B1 C13 C14 C15 . . . . -156.4(5) ?
C12 C13 C14 P1 . . . . -167.6(4) ?
B1 C13 C14 P1 . . . . 19.8(8) ?
C21 P1 C14 C13 . . . . -111.2(5) ?
C27 P1 C14 C13 . . . . 135.7(5) ?
B2 P1 C14 C13 . . . . 9.2(5) ?
C21 P1 C14 C15 . . . . 65.3(5) ?
C27 P1 C14 C15 . . . . -47.8(4) ?
B2 P1 C14 C15 . . . . -174.3(4) ?
C13 C14 C15 C16 . . . . -116.7(7) ?
P1 C14 C15 C16 . . . . 66.9(6) ?
C13 C14 C15 C20 . . . . 61.1(7) ?
P1 C14 C15 C20 . . . . -115.3(5) ?
C20 C15 C16 C17 . . . . 1.3(9) ?
C14 C15 C16 C17 . . . . 179.1(6) ?
C15 C16 C17 C18 . . . . -0.8(10) ?
C16 C17 C18 C19 . . . . 0.3(11) ?
C17 C18 C19 C20 . . . . -0.4(11) ?
C18 C19 C20 C15 . . . . 0.9(10) ?
C16 C15 C20 C19 . . . . -1.3(9) ?
C14 C15 C20 C19 . . . . -179.3(5) ?
C27 P1 C21 C26 . . . . -52.6(5) ?
C14 P1 C21 C26 . . . . -164.4(5) ?
B2 P1 C21 C26 . . . . 72.9(5) ?
C27 P1 C21 C22 . . . . 130.7(5) ?
C14 P1 C21 C22 . . . . 18.9(6) ?
B2 P1 C21 C22 . . . . -103.7(5) ?
C26 C21 C22 C23 . . . . -0.6(9) ?
P1 C21 C22 C23 . . . . 176.1(5) ?
C21 C22 C23 C24 . . . . 1.0(10) ?
C22 C23 C24 C25 . . . . -1.1(11) ?
C23 C24 C25 C26 . . . . 0.7(10) ?
C22 C21 C26 C25 . . . . 0.2(9) ?
P1 C21 C26 C25 . . . . -176.5(5) ?
C24 C25 C26 C21 . . . . -0.2(9) ?
C21 P1 C27 C32 . . . . -7.9(6) ?
C14 P1 C27 C32 . . . . 107.9(5) ?
B2 P1 C27 C32 . . . . -128.3(5) ?
C21 P1 C27 C28 . . . . 175.2(4) ?
C14 P1 C27 C28 . . . . -69.0(5) ?
B2 P1 C27 C28 . . . . 54.8(5) ?
C32 C27 C28 C29 . . . . -0.7(9) ?
P1 C27 C28 C29 . . . . 176.4(5) ?
C27 C28 C29 C30 . . . . 1.5(9) ?
C28 C29 C30 C31 . . . . -1.6(9) ?
C29 C30 C31 C32 . . . . 0.9(10) ?
C28 C27 C32 C31 . . . . 0.0(9) ?
P1 C27 C32 C31 . . . . -176.8(5) ?
C30 C31 C32 C27 . . . . -0.1(10) ?
C45 B2 C33 C34 . . . . -145.7(5) ?
S1 B2 C33 C34 . . . . -18.6(7) ?
P1 B2 C33 C34 . . . . 87.2(6) ?
C45 B2 C33 C38 . . . . 27.7(7) ?
S1 B2 C33 C38 . . . . 154.8(5) ?
P1 B2 C33 C38 . . . . -99.4(6) ?
C38 C33 C34 C35 . . . . 0.4(9) ?
B2 C33 C34 C35 . . . . 174.1(6) ?
C33 C34 C35 C36 . . . . -2.7(10) ?
C34 C35 C36 C37 . . . . 3.0(10) ?
C35 C36 C37 C38 . . . . -1.2(10) ?
C36 C37 C38 C33 . . . . -1.0(9) ?
C36 C37 C38 C39 . . . . 179.3(6) ?
C34 C33 C38 C37 . . . . 1.4(9) ?
B2 C33 C38 C37 . . . . -172.4(5) ?
C34 C33 C38 C39 . . . . -178.9(5) ?
B2 C33 C38 C39 . . . . 7.3(8) ?
C37 C38 C39 C44 . . . . 151.4(6) ?
C33 C38 C39 C44 . . . . -28.2(8) ?
C37 C38 C39 C40 . . . . -26.0(9) ?
C33 C38 C39 C40 . . . . 154.4(6) ?
C44 C39 C40 C41 . . . . -0.4(9) ?
C38 C39 C40 C41 . . . . 177.0(6) ?
C39 C40 C41 C42 . . . . -0.7(10) ?
C40 C41 C42 C43 . . . . 1.6(9) ?
C41 C42 C43 C44 . . . . -1.3(9) ?
C40 C39 C44 C43 . . . . 0.7(8) ?
C38 C39 C44 C43 . . . . -176.7(5) ?
C40 C39 C44 C45 . . . . -174.8(5) ?
C38 C39 C44 C45 . . . . 7.7(8) ?
C42 C43 C44 C39 . . . . 0.1(9) ?
C42 C43 C44 C45 . . . . 175.6(5) ?
C39 C44 C45 C46 . . . . -139.1(5) ?
C43 C44 C45 C46 . . . . 45.5(7) ?
C39 C44 C45 B2 . . . . 30.6(7) ?
C43 C44 C45 B2 . . . . -144.8(5) ?
C33 B2 C45 C46 . . . . 123.2(6) ?
S1 B2 C45 C46 . . . . -0.4(7) ?
P1 B2 C45 C46 . . . . -112.9(6) ?
C33 B2 C45 C44 . . . . -45.5(6) ?
S1 B2 C45 C44 . . . . -169.1(4) ?
P1 B2 C45 C44 . . . . 78.4(5) ?
C44 C45 C46 C47 . . . . 17.9(7) ?
B2 C45 C46 C47 . . . . -150.4(5) ?
C44 C45 C46 P2 . . . . -165.5(4) ?
B2 C45 C46 P2 . . . . 26.2(7) ?
C53 P2 C46 C45 . . . . -115.7(4) ?
C59 P2 C46 C45 . . . . 132.9(4) ?
B1 P2 C46 C45 . . . . 4.3(5) ?
C53 P2 C46 C47 . . . . 61.1(4) ?
C59 P2 C46 C47 . . . . -50.4(4) ?
B1 P2 C46 C47 . . . . -179.0(4) ?
C45 C46 C47 C52 . . . . -119.8(7) ?
P2 C46 C47 C52 . . . . 63.5(7) ?
C45 C46 C47 C48 . . . . 56.4(7) ?
P2 C46 C47 C48 . . . . -120.2(5) ?
C52 C47 C48 C49 . . . . 0.2(9) ?
C46 C47 C48 C49 . . . . -176.4(5) ?
C47 C48 C49 C50 . . . . -0.8(9) ?
C48 C49 C50 C51 . . . . -0.2(9) ?
C49 C50 C51 C52 . . . . 1.7(9) ?
C50 C51 C52 C47 . . . . -2.3(9) ?
C48 C47 C52 C51 . . . . 1.3(9) ?
C46 C47 C52 C51 . . . . 177.5(5) ?
C59 P2 C53 C54 . . . . 132.0(5) ?
C46 P2 C53 C54 . . . . 22.0(5) ?
B1 P2 C53 C54 . . . . -100.1(5) ?
C59 P2 C53 C58 . . . . -50.1(5) ?
C46 P2 C53 C58 . . . . -160.1(4) ?
B1 P2 C53 C58 . . . . 77.8(5) ?
C58 C53 C54 C55 . . . . 1.0(8) ?
P2 C53 C54 C55 . . . . 178.9(4) ?
C53 C54 C55 C56 . . . . 0.4(9) ?
C54 C55 C56 C57 . . . . -0.9(10) ?
C55 C56 C57 C58 . . . . -0.1(10) ?
C56 C57 C58 C53 . . . . 1.5(9) ?
C54 C53 C58 C57 . . . . -1.9(8) ?
P2 C53 C58 C57 . . . . -179.9(5) ?
C53 P2 C59 C64 . . . . -13.4(6) ?
C46 P2 C59 C64 . . . . 101.0(5) ?
B1 P2 C59 C64 . . . . -134.7(5) ?
C53 P2 C59 C60 . . . . 174.2(4) ?
C46 P2 C59 C60 . . . . -71.4(5) ?
B1 P2 C59 C60 . . . . 52.8(5) ?
C64 C59 C60 C61 . . . . 0.6(9) ?
P2 C59 C60 C61 . . . . 173.5(5) ?
C59 C60 C61 C62 . . . . -1.9(10) ?
C60 C61 C62 C63 . . . . 2.2(10) ?
C61 C62 C63 C64 . . . . -1.2(10) ?
C62 C63 C64 C59 . . . . 0.0(9) ?
C60 C59 C64 C63 . . . . 0.3(9) ?
P2 C59 C64 C63 . . . . -171.9(5) ?
C77 B3 S2 B4 . . . . 54.2(5) ?
C65 B3 S2 B4 . . . . 177.0(4) ?
P4 B3 S2 B4 . . . . -71.1(3) ?
C97 B4 S2 B3 . . . . 175.6(4) ?
C109 B4 S2 B3 . . . . 54.4(5) ?
P3 B4 S2 B3 . . . . -69.6(3) ?
C77 B3 C65 C70 . . . . -30.4(7) ?
S2 B3 C65 C70 . . . . -158.5(5) ?
P4 B3 C65 C70 . . . . 97.0(6) ?
C77 B3 C65 C66 . . . . 147.8(5) ?
S2 B3 C65 C66 . . . . 19.7(7) ?
P4 B3 C65 C66 . . . . -84.8(6) ?
C70 C65 C66 C67 . . . . 1.3(9) ?
B3 C65 C66 C67 . . . . -177.0(6) ?
C65 C66 C67 C68 . . . . -0.3(10) ?
C66 C67 C68 C69 . . . . -0.1(10) ?
C67 C68 C69 C70 . . . . -0.7(10) ?
C66 C65 C70 C69 . . . . -2.0(9) ?
B3 C65 C70 C69 . . . . 176.3(5) ?
C66 C65 C70 C71 . . . . 179.8(5) ?
B3 C65 C70 C71 . . . . -1.9(8) ?
C68 C69 C70 C65 . . . . 1.7(9) ?
C68 C69 C70 C71 . . . . 180.0(6) ?
C65 C70 C71 C72 . . . . -156.5(6) ?
C69 C70 C71 C72 . . . . 25.3(9) ?
C65 C70 C71 C76 . . . . 24.0(8) ?
C69 C70 C71 C76 . . . . -154.2(6) ?
C76 C71 C72 C73 . . . . 0.4(9) ?
C70 C71 C72 C73 . . . . -179.2(6) ?
C71 C72 C73 C74 . . . . 0.4(9) ?
C72 C73 C74 C75 . . . . -1.3(9) ?
C73 C74 C75 C76 . . . . 1.3(9) ?
C74 C75 C76 C71 . . . . -0.4(8) ?
C74 C75 C76 C77 . . . . -173.5(5) ?
C72 C71 C76 C75 . . . . -0.4(8) ?
C70 C71 C76 C75 . . . . 179.2(5) ?
C72 C71 C76 C77 . . . . 172.7(5) ?
C70 C71 C76 C77 . . . . -7.7(8) ?
C75 C76 C77 C78 . . . . -42.7(8) ?
C71 C76 C77 C78 . . . . 144.4(6) ?
C75 C76 C77 B3 . . . . 145.1(5) ?
C71 C76 C77 B3 . . . . -27.8(7) ?
C65 B3 C77 C78 . . . . -127.5(6) ?
S2 B3 C77 C78 . . . . -3.2(8) ?
P4 B3 C77 C78 . . . . 110.8(6) ?
C65 B3 C77 C76 . . . . 44.0(6) ?
S2 B3 C77 C76 . . . . 168.4(4) ?
P4 B3 C77 C76 . . . . -77.6(6) ?
C76 C77 C78 C79 . . . . -18.0(8) ?
B3 C77 C78 C79 . . . . 153.2(5) ?
C76 C77 C78 P3 . . . . 166.3(4) ?
B3 C77 C78 P3 . . . . -22.5(8) ?
C85 P3 C78 C77 . . . . 114.0(5) ?
C91 P3 C78 C77 . . . . -133.2(5) ?
B4 P3 C78 C77 . . . . -6.3(5) ?
C85 P3 C78 C79 . . . . -61.9(4) ?
C91 P3 C78 C79 . . . . 51.0(5) ?
B4 P3 C78 C79 . . . . 177.8(4) ?
C77 C78 C79 C80 . . . . -60.3(7) ?
P3 C78 C79 C80 . . . . 115.5(5) ?
C77 C78 C79 C84 . . . . 118.7(7) ?
P3 C78 C79 C84 . . . . -65.5(7) ?
C84 C79 C80 C81 . . . . -1.2(9) ?
C78 C79 C80 C81 . . . . 177.9(5) ?
C79 C80 C81 C82 . . . . -0.6(9) ?
C80 C81 C82 C83 . . . . 1.5(10) ?
C81 C82 C83 C84 . . . . -0.7(10) ?
C82 C83 C84 C79 . . . . -1.1(9) ?
C80 C79 C84 C83 . . . . 2.0(9) ?
C78 C79 C84 C83 . . . . -177.0(6) ?
C78 P3 C85 C86 . . . . -19.8(5) ?
C91 P3 C85 C86 . . . . -130.9(4) ?
B4 P3 C85 C86 . . . . 102.2(5) ?
C78 P3 C85 C90 . . . . 160.9(4) ?
C91 P3 C85 C90 . . . . 49.8(5) ?
B4 P3 C85 C90 . . . . -77.1(5) ?
C90 C85 C86 C87 . . . . -3.0(8) ?
P3 C85 C86 C87 . . . . 177.7(4) ?
C85 C86 C87 C88 . . . . -0.2(8) ?
C86 C87 C88 C89 . . . . 2.0(9) ?
C87 C88 C89 C90 . . . . -0.6(9) ?
C88 C89 C90 C85 . . . . -2.7(8) ?
C86 C85 C90 C89 . . . . 4.4(8) ?
P3 C85 C90 C89 . . . . -176.3(4) ?
C78 P3 C91 C92 . . . . -117.3(5) ?
C85 P3 C91 C92 . . . . -3.4(6) ?
B4 P3 C91 C92 . . . . 118.9(5) ?
C78 P3 C91 C96 . . . . 63.6(5) ?
C85 P3 C91 C96 . . . . 177.5(4) ?
B4 P3 C91 C96 . . . . -60.2(5) ?
C96 C91 C92 C93 . . . . 1.0(8) ?
P3 C91 C92 C93 . . . . -178.1(5) ?
C91 C92 C93 C94 . . . . -1.1(9) ?
C92 C93 C94 C95 . . . . 0.0(10) ?
C93 C94 C95 C96 . . . . 1.2(10) ?
C94 C95 C96 C91 . . . . -1.3(10) ?
C92 C91 C96 C95 . . . . 0.2(9) ?
P3 C91 C96 C95 . . . . 179.4(5) ?
C109 B4 C97 C98 . . . . 146.5(5) ?
S2 B4 C97 C98 . . . . 20.1(7) ?
P3 B4 C97 C98 . . . . -86.5(6) ?
C109 B4 C97 C102 . . . . -30.0(7) ?
S2 B4 C97 C102 . . . . -156.4(4) ?
P3 B4 C97 C102 . . . . 97.0(5) ?
C102 C97 C98 C99 . . . . 2.5(8) ?
B4 C97 C98 C99 . . . . -174.1(5) ?
C97 C98 C99 C100 . . . . -2.0(9) ?
C98 C99 C100 C101 . . . . 0.2(9) ?
C99 C100 C101 C102 . . . . 1.0(9) ?
C100 C101 C102 C97 . . . . -0.6(9) ?
C100 C101 C102 C103 . . . . -179.8(6) ?
C98 C97 C102 C101 . . . . -1.1(8) ?
B4 C97 C102 C101 . . . . 175.5(5) ?
C98 C97 C102 C103 . . . . 178.1(5) ?
B4 C97 C102 C103 . . . . -5.3(8) ?
C101 C102 C103 C104 . . . . 26.5(9) ?
C97 C102 C103 C104 . . . . -152.7(6) ?
C101 C102 C103 C108 . . . . -153.8(6) ?
C97 C102 C103 C108 . . . . 27.0(8) ?
C108 C103 C104 C105 . . . . -1.4(9) ?
C102 C103 C104 C105 . . . . 178.3(6) ?
C103 C104 C105 C106 . . . . 0.8(10) ?
C104 C105 C106 C107 . . . . -0.2(10) ?
C105 C106 C107 C108 . . . . 0.4(9) ?
C106 C107 C108 C103 . . . . -1.0(9) ?
C106 C107 C108 C109 . . . . -172.4(6) ?
C104 C103 C108 C107 . . . . 1.5(8) ?
C102 C103 C108 C107 . . . . -178.3(5) ?
C104 C103 C108 C109 . . . . 172.9(5) ?
C102 C103 C108 C109 . . . . -6.8(8) ?
C107 C108 C109 C110 . . . . -49.6(8) ?
C103 C108 C109 C110 . . . . 139.2(6) ?
C107 C108 C109 B4 . . . . 139.5(5) ?
C103 C108 C109 B4 . . . . -31.8(7) ?
C97 B4 C109 C110 . . . . -123.2(6) ?
S2 B4 C109 C110 . . . . 0.1(8) ?
P3 B4 C109 C110 . . . . 113.6(6) ?
C97 B4 C109 C108 . . . . 47.1(6) ?
S2 B4 C109 C108 . . . . 170.5(4) ?
P3 B4 C109 C108 . . . . -76.0(6) ?
C108 C109 C110 C111 . . . . -17.4(8) ?
B4 C109 C110 C111 . . . . 152.4(5) ?
C108 C109 C110 P4 . . . . 163.6(4) ?
B4 C109 C110 P4 . . . . -26.7(8) ?
C123 P4 C110 C109 . . . . 116.4(5) ?
C117 P4 C110 C109 . . . . -133.5(5) ?
B3 P4 C110 C109 . . . . -4.0(6) ?
C123 P4 C110 C111 . . . . -62.7(5) ?
C117 P4 C110 C111 . . . . 47.4(5) ?
B3 P4 C110 C111 . . . . 177.0(4) ?
C109 C110 C111 C112 . . . . -67.7(7) ?
P4 C110 C111 C112 . . . . 111.4(6) ?
C109 C110 C111 C116 . . . . 107.8(7) ?
P4 C110 C111 C116 . . . . -73.1(7) ?
C116 C111 C112 C113 . . . . -0.3(9) ?
C110 C111 C112 C113 . . . . 175.5(6) ?
C111 C112 C113 C114 . . . . -1.5(10) ?
C112 C113 C114 C115 . . . . 2.1(10) ?
C113 C114 C115 C116 . . . . -1.0(10) ?
C114 C115 C116 C111 . . . . -0.9(9) ?
C112 C111 C116 C115 . . . . 1.5(9) ?
C110 C111 C116 C115 . . . . -174.0(5) ?
C110 P4 C117 C122 . . . . -94.8(5) ?
C123 P4 C117 C122 . . . . 20.7(6) ?
B3 P4 C117 C122 . . . . 142.3(5) ?
C110 P4 C117 C118 . . . . 76.5(5) ?
C123 P4 C117 C118 . . . . -167.9(4) ?
B3 P4 C117 C118 . . . . -46.4(5) ?
C122 C117 C118 C119 . . . . -0.4(9) ?
P4 C117 C118 C119 . . . . -172.3(5) ?
C117 C118 C119 C120 . . . . 1.9(9) ?
C118 C119 C120 C121 . . . . -2.4(10) ?
C119 C120 C121 C122 . . . . 1.6(10) ?
C120 C121 C122 C117 . . . . -0.2(10) ?
C118 C117 C122 C121 . . . . -0.4(9) ?
P4 C117 C122 C121 . . . . 170.8(5) ?
C110 P4 C123 C124 . . . . 157.8(5) ?
C117 P4 C123 C124 . . . . 49.4(5) ?
B3 P4 C123 C124 . . . . -80.3(5) ?
C110 P4 C123 C128 . . . . -28.0(6) ?
C117 P4 C123 C128 . . . . -136.4(5) ?
B3 P4 C123 C128 . . . . 93.9(5) ?
C128 C123 C124 C125 . . . . 1.1(9) ?
P4 C123 C124 C125 . . . . 175.4(5) ?
C123 C124 C125 C126 . . . . -0.2(9) ?
C124 C125 C126 C127 . . . . -1.5(10) ?
C125 C126 C127 C128 . . . . 2.1(10) ?
C126 C127 C128 C123 . . . . -1.1(10) ?
C124 C123 C128 C127 . . . . -0.5(9) ?
P4 C123 C128 C127 . . . . -174.7(5) ?
C132 O1 C129 C130 . . . . -34.8(10) ?
O1 C129 C130 C131 . . . . 42.6(9) ?
C129 C130 C131 C132 . . . . -32.7(9) ?
C129 O1 C132 C131 . . . . 11.6(10) ?
C130 C131 C132 O1 . . . . 14.6(10) ?
C136 O2 C133 C134 . . . . -13.0(8) ?
O2 C133 C134 C135 . . . . 32.1(7) ?
C133 C134 C135 C136 . . . . -37.5(7) ?
C133 O2 C136 C135 . . . . -11.9(8) ?
C134 C135 C136 O2 . . . . 31.3(8) ?
C140 O3 C137 C138 . . . . -17.0(10) ?
O3 C137 C138 C139 . . . . 32.0(9) ?
C137 C138 C139 C140 . . . . -34.4(10) ?
C137 O3 C140 C139 . . . . -5.6(12) ?
C138 C139 C140 O3 . . . . 26.0(11) ?
