#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:44:41 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/46/1574614.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_1574614
loop_
_publ_author_name
'Frey, Nathan C.'
'Sarkar, Samir Kumar'
'Dickie, Diane A.'
'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_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              10857
_journal_page_last               10866
_journal_paper_doi               10.1039/D5SC02000J
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C140 H116 B4 O3 P4 Se2'
_chemical_formula_weight         2171.36
_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                 108.3620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9940(4)
_cell_length_b                   23.9110(5)
_cell_length_c                   23.8368(4)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.3253
_cell_measurement_theta_min      2.6888
_cell_volume                     10815.6(4)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0483
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20491
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         68.36
_diffrn_reflns_theta_min         2.69
_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    1.859
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1389
_refine_ls_number_reflns         20491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0517P)²+8.1450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16691
_reflns_number_total             20491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02000j2.cif
_cod_data_source_block           7
_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 

 Adding full bibliography for 1574608--1574615.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574614
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 0.1607(2) 0.32315(18) 0.73986(19) 0.0136(8) Uani d . . . 1.000000 . .
B B2 0.1555(2) 0.28719(19) 0.85980(18) 0.0128(8) Uani d . . . 1.000000 . .
Se Se1 0.08575(2) 0.30631(2) 0.77873(2) 0.01398(9) Uani d . . . 1.000000 . .
P P1 0.19084(5) 0.36471(4) 0.88016(4) 0.01331(18) Uani d . . . 1.000000 . .
P P2 0.19308(5) 0.24517(4) 0.73880(4) 0.01180(18) Uani d . . . 1.000000 . .
C C1 0.1233(2) 0.34583(16) 0.67330(17) 0.0169(8) Uani d . . . 1.000000 . .
C C2 0.0518(2) 0.33662(17) 0.64300(17) 0.0189(8) Uani d . . . 1.000000 . .
H H2 0.025715 0.312467 0.660006 0.023000 Uiso calc U . R 1.000000 . .
C C3 0.0177(2) 0.36175(18) 0.58873(18) 0.0222(9) Uani d . . . 1.000000 . .
H H3 -0.031206 0.355597 0.569719 0.027000 Uiso calc U . R 1.000000 . .
C C4 0.0557(2) 0.39573(18) 0.56286(19) 0.0259(9) Uani d . . . 1.000000 . .
H H4 0.032734 0.413486 0.526172 0.031000 Uiso calc U . R 1.000000 . .
C C5 0.1271(2) 0.40390(18) 0.59039(18) 0.0239(9) Uani d . . . 1.000000 . .
H H5 0.153172 0.426512 0.571908 0.029000 Uiso calc U . R 1.000000 . .
C C6 0.1613(2) 0.37918(17) 0.64516(17) 0.0182(8) Uani d . . . 1.000000 . .
C C7 0.2376(2) 0.38924(16) 0.67532(18) 0.0189(8) Uani d . . . 1.000000 . .
C C8 0.2843(2) 0.40011(19) 0.6429(2) 0.0267(10) Uani d . . . 1.000000 . .
H H8 0.266437 0.402046 0.601025 0.032000 Uiso calc U . R 1.000000 . .
C C9 0.3557(2) 0.4080(2) 0.6710(2) 0.0307(10) Uani d . . . 1.000000 . .
H H9 0.385961 0.416083 0.648318 0.037000 Uiso calc U . R 1.000000 . .
C C10 0.3830(2) 0.40422(18) 0.7316(2) 0.0271(10) Uani d . . . 1.000000 . .
H H10 0.432112 0.408635 0.750761 0.033000 Uiso calc U . R 1.000000 . .
C C11 0.3379(2) 0.39387(17) 0.76455(18) 0.0209(9) Uani d . . . 1.000000 . .
H H11 0.356759 0.392170 0.806408 0.025000 Uiso calc U . R 1.000000 . .
C C12 0.2651(2) 0.38587(17) 0.73746(18) 0.0182(8) Uani d . . . 1.000000 . .
C C13 0.2197(2) 0.36845(16) 0.77354(17) 0.0143(8) Uani d . . . 1.000000 . .
C C14 0.2249(2) 0.39549(17) 0.82442(17) 0.0163(8) Uani d . . . 1.000000 . .
C C15 0.2585(2) 0.45247(17) 0.83690(17) 0.0184(8) Uani d . . . 1.000000 . .
C C16 0.3247(2) 0.46316(18) 0.87765(18) 0.0222(9) Uani d . . . 1.000000 . .
H H16 0.349750 0.434264 0.902954 0.027000 Uiso calc U . R 1.000000 . .
C C17 0.3537(3) 0.5167(2) 0.8809(2) 0.0314(11) Uani d . . . 1.000000 . .
H H17 0.399390 0.523769 0.907646 0.038000 Uiso calc U . R 1.000000 . .
C C18 0.3165(3) 0.55949(19) 0.8457(2) 0.0356(12) Uani d . . . 1.000000 . .
H H18 0.336480 0.595834 0.848675 0.043000 Uiso calc U . R 1.000000 . .
C C19 0.2513(3) 0.54980(19) 0.8067(2) 0.0329(11) Uani d . . . 1.000000 . .
H H19 0.225750 0.579393 0.782800 0.039000 Uiso calc U . R 1.000000 . .
C C20 0.2220(2) 0.49644(17) 0.80186(19) 0.0256(9) Uani d . . . 1.000000 . .
H H20 0.176627 0.489866 0.774384 0.031000 Uiso calc U . R 1.000000 . .
C C21 0.1207(2) 0.40688(17) 0.89073(17) 0.0162(8) Uani d . . . 1.000000 . .
C C22 0.0781(2) 0.44031(17) 0.84515(18) 0.0209(8) Uani d . . . 1.000000 . .
H H22 0.088499 0.443652 0.809060 0.025000 Uiso calc U . R 1.000000 . .
C C23 0.0209(2) 0.4685(2) 0.8524(2) 0.0296(10) Uani d . . . 1.000000 . .
H H23 -0.008269 0.490604 0.821057 0.036000 Uiso calc U . R 1.000000 . .
C C24 0.0058(2) 0.4646(2) 0.9059(2) 0.0306(10) Uani d . . . 1.000000 . .
H H24 -0.032838 0.484582 0.911124 0.037000 Uiso calc U . R 1.000000 . .
C C25 0.0476(2) 0.43154(18) 0.9509(2) 0.0253(9) Uani d . . . 1.000000 . .
H H25 0.037295 0.428488 0.987072 0.030000 Uiso calc U . R 1.000000 . .
C C26 0.1042(2) 0.40299(17) 0.94369(18) 0.0195(8) Uani d . . . 1.000000 . .
H H26 0.132427 0.380334 0.974948 0.023000 Uiso calc U . R 1.000000 . .
C C27 0.2651(2) 0.37591(17) 0.94708(17) 0.0182(8) Uani d . . . 1.000000 . .
C C28 0.2702(2) 0.42090(18) 0.98542(17) 0.0212(8) Uani d . . . 1.000000 . .
H H28 0.230868 0.444978 0.980075 0.025000 Uiso calc U . R 1.000000 . .
C C29 0.3319(2) 0.4310(2) 1.03124(18) 0.0278(10) Uani d . . . 1.000000 . .
H H29 0.334972 0.461923 1.056928 0.033000 Uiso calc U . R 1.000000 . .
C C30 0.3896(2) 0.3951(2) 1.0393(2) 0.0322(11) Uani d . . . 1.000000 . .
H H30 0.432266 0.401751 1.070374 0.039000 Uiso calc U . R 1.000000 . .
C C31 0.3842(2) 0.3502(2) 1.0022(2) 0.0276(10) Uani d . . . 1.000000 . .
H H31 0.423181 0.325568 1.008324 0.033000 Uiso calc U . R 1.000000 . .
C C32 0.3229(2) 0.34012(17) 0.95592(19) 0.0207(8) Uani d . . . 1.000000 . .
H H32 0.320203 0.309116 0.930372 0.025000 Uiso calc U . R 1.000000 . .
C C33 0.1110(2) 0.26824(16) 0.90260(17) 0.0166(8) Uani d . . . 1.000000 . .
C C34 0.0399(2) 0.28376(18) 0.89174(18) 0.0206(8) Uani d . . . 1.000000 . .
H H34 0.017981 0.307738 0.859383 0.025000 Uiso calc U . R 1.000000 . .
C C35 0.0012(2) 0.26485(19) 0.92717(19) 0.0239(9) Uani d . . . 1.000000 . .
H H35 -0.046544 0.275885 0.918973 0.029000 Uiso calc U . R 1.000000 . .
C C36 0.0323(2) 0.23002(19) 0.97430(19) 0.0256(9) Uani d . . . 1.000000 . .
H H36 0.005751 0.216734 0.998330 0.031000 Uiso calc U . R 1.000000 . .
C C37 0.1025(2) 0.21429(18) 0.98671(19) 0.0237(9) Uani d . . . 1.000000 . .
H H37 0.123627 0.190305 1.019239 0.028000 Uiso calc U . R 1.000000 . .
C C38 0.1423(2) 0.23359(17) 0.95155(17) 0.0174(8) Uani d . . . 1.000000 . .
C C39 0.2172(2) 0.21732(16) 0.96529(17) 0.0161(8) Uani d . . . 1.000000 . .
C C40 0.2579(2) 0.20203(18) 1.02265(18) 0.0222(9) Uani d . . . 1.000000 . .
H H40 0.236877 0.202909 1.053247 0.027000 Uiso calc U . R 1.000000 . .
C C41 0.3272(2) 0.18580(18) 1.03630(18) 0.0230(9) Uani d . . . 1.000000 . .
H H41 0.353164 0.175254 1.075559 0.028000 Uiso calc U . R 1.000000 . .
C C42 0.3590(2) 0.18496(17) 0.99220(18) 0.0198(8) Uani d . . . 1.000000 . .
H H42 0.406686 0.173604 1.000999 0.024000 Uiso calc U . R 1.000000 . .
C C43 0.3206(2) 0.20077(16) 0.93543(17) 0.0159(8) Uani d . . . 1.000000 . .
H H43 0.342907 0.200529 0.905667 0.019000 Uiso calc U . R 1.000000 . .
C C44 0.2495(2) 0.21720(15) 0.92020(16) 0.0140(7) Uani d . . . 1.000000 . .
C C45 0.21168(18) 0.23905(15) 0.85971(17) 0.0133(7) Uani d . . . 1.000000 . .
C C46 0.22141(18) 0.21275(16) 0.81189(17) 0.0140(7) Uani d . . . 1.000000 . .
C C47 0.25047(19) 0.15439(16) 0.81616(16) 0.0143(7) Uani d . . . 1.000000 . .
C C48 0.3136(2) 0.13893(17) 0.80603(17) 0.0170(8) Uani d . . . 1.000000 . .
H H48 0.340158 0.166328 0.793389 0.020000 Uiso calc U . R 1.000000 . .
C C49 0.3374(2) 0.08453(17) 0.81425(17) 0.0196(8) Uani d . . . 1.000000 . .
H H49 0.380598 0.075137 0.807887 0.023000 Uiso calc U . R 1.000000 . .
C C50 0.2997(2) 0.04354(17) 0.83149(19) 0.0243(9) Uani d . . . 1.000000 . .
H H50 0.316635 0.006170 0.837041 0.029000 Uiso calc U . R 1.000000 . .
C C51 0.2365(2) 0.05751(17) 0.84069(19) 0.0213(9) Uani d . . . 1.000000 . .
H H51 0.209733 0.029459 0.852131 0.026000 Uiso calc U . R 1.000000 . .
C C52 0.2124(2) 0.11204(16) 0.83328(18) 0.0186(8) Uani d . . . 1.000000 . .
H H52 0.169221 0.121011 0.839903 0.022000 Uiso calc U . R 1.000000 . .
C C53 0.2694(2) 0.23655(16) 0.71308(17) 0.0146(8) Uani d . . . 1.000000 . .
C C54 0.3311(2) 0.26299(17) 0.74646(19) 0.0221(9) Uani d . . . 1.000000 . .
H H54 0.331687 0.283220 0.780905 0.026000 Uiso calc U . R 1.000000 . .
C C55 0.3916(2) 0.26030(19) 0.7303(2) 0.0290(10) Uani d . . . 1.000000 . .
H H55 0.433331 0.278404 0.753757 0.035000 Uiso calc U . R 1.000000 . .
C C56 0.3914(2) 0.23121(19) 0.6800(2) 0.0309(11) Uani d . . . 1.000000 . .
H H56 0.432826 0.229782 0.668546 0.037000 Uiso calc U . R 1.000000 . .
C C57 0.3309(2) 0.20428(19) 0.6464(2) 0.0280(10) Uani d . . . 1.000000 . .
H H57 0.330652 0.184273 0.611925 0.034000 Uiso calc U . R 1.000000 . .
C C58 0.2703(2) 0.20645(17) 0.66304(18) 0.0189(8) Uani d . . . 1.000000 . .
H H58 0.229096 0.187294 0.640202 0.023000 Uiso calc U . R 1.000000 . .
C C59 0.12268(19) 0.20289(16) 0.69050(17) 0.0149(8) Uani d . . . 1.000000 . .
C C60 0.08481(19) 0.16616(16) 0.71453(17) 0.0159(8) Uani d . . . 1.000000 . .
H H60 0.094899 0.164063 0.756173 0.019000 Uiso calc U . R 1.000000 . .
C C61 0.0324(2) 0.13262(17) 0.67773(19) 0.0223(9) Uani d . . . 1.000000 . .
H H61 0.006569 0.107774 0.694275 0.027000 Uiso calc U . R 1.000000 . .
C C62 0.0177(2) 0.13534(18) 0.6171(2) 0.0246(9) Uani d . . . 1.000000 . .
H H62 -0.016673 0.111153 0.592102 0.030000 Uiso calc U . R 1.000000 . .
C C63 0.0530(2) 0.17337(18) 0.59262(18) 0.0219(9) Uani d . . . 1.000000 . .
H H63 0.042044 0.175827 0.550917 0.026000 Uiso calc U . R 1.000000 . .
C C64 0.1042(2) 0.20768(17) 0.62893(17) 0.0167(8) Uani d . . . 1.000000 . .
H H64 0.126969 0.234673 0.612013 0.020000 Uiso calc U . R 1.000000 . .
B B3 0.3456(2) 0.82608(18) 0.63915(18) 0.0138(8) Uani d . . . 1.000000 . .
B B4 0.3342(2) 0.77927(18) 0.75371(19) 0.0137(8) Uani d . . . 1.000000 . .
Se Se2 0.41184(2) 0.80095(2) 0.71918(2) 0.01360(9) Uani d . . . 1.000000 . .
P P3 0.30179(5) 0.85728(4) 0.76026(4) 0.01200(18) Uani d . . . 1.000000 . .
P P4 0.30843(5) 0.75080(4) 0.61078(4) 0.01319(19) Uani d . . . 1.000000 . .
C C65 0.3917(2) 0.85171(16) 0.60052(16) 0.0159(8) Uani d . . . 1.000000 . .
C C66 0.4638(2) 0.84015(18) 0.61333(17) 0.0206(8) Uani d . . . 1.000000 . .
H H66 0.484908 0.812555 0.642141 0.025000 Uiso calc U . R 1.000000 . .
C C67 0.5055(2) 0.8681(2) 0.58493(19) 0.0252(9) Uani d . . . 1.000000 . .
H H67 0.553994 0.859005 0.594157 0.030000 Uiso calc U . R 1.000000 . .
C C68 0.4761(2) 0.9087(2) 0.54352(19) 0.0274(10) Uani d . . . 1.000000 . .
H H68 0.504560 0.928375 0.524848 0.033000 Uiso calc U . R 1.000000 . .
C C69 0.4055(2) 0.92070(18) 0.52934(18) 0.0246(9) Uani d . . . 1.000000 . .
H H69 0.385371 0.948716 0.500726 0.030000 Uiso calc U . R 1.000000 . .
C C70 0.3625(2) 0.89204(17) 0.55663(17) 0.0182(8) Uani d . . . 1.000000 . .
C C71 0.2862(2) 0.90535(16) 0.54057(17) 0.0162(8) Uani d . . . 1.000000 . .
C C72 0.2486(2) 0.92527(18) 0.48357(18) 0.0233(9) Uani d . . . 1.000000 . .
H H72 0.272027 0.928898 0.454754 0.028000 Uiso calc U . R 1.000000 . .
C C73 0.1782(2) 0.9396(2) 0.46898(19) 0.0271(10) Uani d . . . 1.000000 . .
H H73 0.153522 0.953231 0.430601 0.032000 Uiso calc U . R 1.000000 . .
C C74 0.1438(2) 0.93371(17) 0.51125(18) 0.0215(9) Uani d . . . 1.000000 . .
H H74 0.095585 0.943817 0.501797 0.026000 Uiso calc U . R 1.000000 . .
C C75 0.1795(2) 0.91328(17) 0.56677(18) 0.0180(8) Uani d . . . 1.000000 . .
H H75 0.155109 0.908858 0.594808 0.022000 Uiso calc U . R 1.000000 . .
C C76 0.2512(2) 0.89889(16) 0.58277(17) 0.0156(8) Uani d . . . 1.000000 . .
C C77 0.28819(19) 0.87306(16) 0.64156(16) 0.0139(8) Uani d . . . 1.000000 . .
C C78 0.27799(18) 0.89529(15) 0.69014(16) 0.0117(7) Uani d . . . 1.000000 . .
C C79 0.24939(19) 0.95375(16) 0.68901(16) 0.0144(7) Uani d . . . 1.000000 . .
C C80 0.28751(19) 0.99620(17) 0.67268(17) 0.0174(8) Uani d . . . 1.000000 . .
H H80 0.330515 0.987408 0.665646 0.021000 Uiso calc U . R 1.000000 . .
C C81 0.2636(2) 1.05089(17) 0.66659(18) 0.0211(9) Uani d . . . 1.000000 . .
H H81 0.290029 1.079148 0.655040 0.025000 Uiso calc U . R 1.000000 . .
C C82 0.2013(2) 1.06466(17) 0.67726(19) 0.0215(8) Uani d . . . 1.000000 . .
H H82 0.184914 1.102190 0.672965 0.026000 Uiso calc U . R 1.000000 . .
C C83 0.1633(2) 1.02321(18) 0.69424(17) 0.0192(8) Uani d . . . 1.000000 . .
H H83 0.120957 1.032488 0.702137 0.023000 Uiso calc U . R 1.000000 . .
C C84 0.1866(2) 0.96845(17) 0.69979(17) 0.0175(8) Uani d . . . 1.000000 . .
H H84 0.159712 0.940377 0.711045 0.021000 Uiso calc U . R 1.000000 . .
C C85 0.37003(19) 0.89527(16) 0.81538(17) 0.0156(8) Uani d . . . 1.000000 . .
C C86 0.4126(2) 0.93334(16) 0.79878(18) 0.0197(8) Uani d . . . 1.000000 . .
H H86 0.405540 0.940057 0.758036 0.024000 Uiso calc U . R 1.000000 . .
C C87 0.4655(2) 0.96169(19) 0.8411(2) 0.0261(9) Uani d . . . 1.000000 . .
H H87 0.494375 0.987700 0.829263 0.031000 Uiso calc U . R 1.000000 . .
C C88 0.4763(2) 0.9521(2) 0.9007(2) 0.0327(11) Uani d . . . 1.000000 . .
H H88 0.511698 0.972416 0.929545 0.039000 Uiso calc U . R 1.000000 . .
C C89 0.4358(2) 0.9133(2) 0.9183(2) 0.0284(10) Uani d . . . 1.000000 . .
H H89 0.444008 0.906293 0.959161 0.034000 Uiso calc U . R 1.000000 . .
C C90 0.3828(2) 0.88452(18) 0.87591(18) 0.0214(9) Uani d . . . 1.000000 . .
H H90 0.355175 0.857528 0.887916 0.026000 Uiso calc U . R 1.000000 . .
C C91 0.22273(19) 0.86491(16) 0.78255(16) 0.0138(7) Uani d . . . 1.000000 . .
C C92 0.2164(2) 0.90046(17) 0.82710(18) 0.0190(8) Uani d . . . 1.000000 . .
H H92 0.256428 0.920219 0.851115 0.023000 Uiso calc U . R 1.000000 . .
C C93 0.1515(2) 0.90695(18) 0.83630(19) 0.0235(9) Uani d . . . 1.000000 . .
H H93 0.147342 0.931237 0.866572 0.028000 Uiso calc U . R 1.000000 . .
C C94 0.0935(2) 0.87857(19) 0.8020(2) 0.0270(9) Uani d . . . 1.000000 . .
H H94 0.049195 0.883730 0.808088 0.032000 Uiso calc U . R 1.000000 . .
C C95 0.0994(2) 0.84231(19) 0.7584(2) 0.0267(9) Uani d . . . 1.000000 . .
H H95 0.059510 0.821637 0.735722 0.032000 Uiso calc U . R 1.000000 . .
C C96 0.1631(2) 0.83609(18) 0.74788(19) 0.0205(8) Uani d . . . 1.000000 . .
H H96 0.166410 0.812190 0.717031 0.025000 Uiso calc U . R 1.000000 . .
C C97 0.3686(2) 0.75445(16) 0.81907(17) 0.0157(8) Uani d . . . 1.000000 . .
C C98 0.4386(2) 0.76595(16) 0.85200(17) 0.0165(8) Uani d . . . 1.000000 . .
H H98 0.465491 0.790150 0.835894 0.020000 Uiso calc U . R 1.000000 . .
C C99 0.4698(2) 0.74285(17) 0.90780(18) 0.0195(8) Uani d . . . 1.000000 . .
H H99 0.517646 0.750873 0.928992 0.023000 Uiso calc U . R 1.000000 . .
C C100 0.4312(2) 0.70836(18) 0.93215(17) 0.0213(9) Uani d . . . 1.000000 . .
H H100 0.452236 0.692366 0.970115 0.026000 Uiso calc U . R 1.000000 . .
C C101 0.3610(2) 0.69708(17) 0.90082(18) 0.0201(8) Uani d . . . 1.000000 . .
H H101 0.334242 0.673611 0.917795 0.024000 Uiso calc U . R 1.000000 . .
C C102 0.3294(2) 0.71998(16) 0.84440(16) 0.0157(8) Uani d . . . 1.000000 . .
C C103 0.2547(2) 0.70729(16) 0.81131(18) 0.0179(8) Uani d . . . 1.000000 . .
C C104 0.2083(2) 0.68990(18) 0.84068(19) 0.0256(9) Uani d . . . 1.000000 . .
H H104 0.225238 0.685508 0.882397 0.031000 Uiso calc U . R 1.000000 . .
C C105 0.1381(2) 0.6788(2) 0.8110(2) 0.0304(10) Uani d . . . 1.000000 . .
H H105 0.107719 0.666894 0.832276 0.036000 Uiso calc U . R 1.000000 . .
C C106 0.1121(2) 0.6851(2) 0.7502(2) 0.0287(10) Uani d . . . 1.000000 . .
H H106 0.063893 0.677764 0.729724 0.034000 Uiso calc U . R 1.000000 . .
C C107 0.1569(2) 0.70205(17) 0.7197(2) 0.0214(8) Uani d . . . 1.000000 . .
H H107 0.138948 0.706403 0.678008 0.026000 Uiso calc U . R 1.000000 . .
C C108 0.2293(2) 0.71314(16) 0.74919(18) 0.0172(8) Uani d . . . 1.000000 . .
C C109 0.2751(2) 0.73625(16) 0.71517(17) 0.0159(8) Uani d . . . 1.000000 . .
C C110 0.26839(19) 0.71506(16) 0.66053(17) 0.0155(8) Uani d . . . 1.000000 . .
C C111 0.2315(2) 0.66072(17) 0.63781(18) 0.0193(8) Uani d . . . 1.000000 . .
C C112 0.2605(2) 0.61248(18) 0.6686(2) 0.0244(9) Uani d . . . 1.000000 . .
H H112 0.301888 0.614663 0.701831 0.029000 Uiso calc U . R 1.000000 . .
C C113 0.2284(3) 0.5609(2) 0.6503(2) 0.0354(11) Uani d . . . 1.000000 . .
H H113 0.248575 0.527819 0.670872 0.042000 Uiso calc U . R 1.000000 . .
C C114 0.1673(3) 0.5575(2) 0.6026(2) 0.0385(12) Uani d . . . 1.000000 . .
H H114 0.145632 0.522175 0.590674 0.046000 Uiso calc U . R 1.000000 . .
C C115 0.1381(3) 0.6048(2) 0.5724(2) 0.0357(11) Uani d . . . 1.000000 . .
H H115 0.096447 0.602392 0.539456 0.043000 Uiso calc U . R 1.000000 . .
C C116 0.1693(2) 0.65610(19) 0.58989(19) 0.0265(9) Uani d . . . 1.000000 . .
H H116 0.148348 0.688841 0.569153 0.032000 Uiso calc U . R 1.000000 . .
C C117 0.3792(2) 0.70828(17) 0.60138(17) 0.0167(8) Uani d . . . 1.000000 . .
C C118 0.4114(2) 0.66741(18) 0.64274(18) 0.0223(9) Uani d . . . 1.000000 . .
H H118 0.394804 0.659972 0.675194 0.027000 Uiso calc U . R 1.000000 . .
C C119 0.4683(2) 0.6376(2) 0.63601(19) 0.0267(10) Uani d . . . 1.000000 . .
H H119 0.489520 0.609076 0.663663 0.032000 Uiso calc U . R 1.000000 . .
C C120 0.4942(2) 0.6485(2) 0.5902(2) 0.0281(10) Uani d . . . 1.000000 . .
H H120 0.533325 0.628054 0.586550 0.034000 Uiso calc U . R 1.000000 . .
C C121 0.4627(2) 0.68999(19) 0.54874(18) 0.0241(9) Uani d . . . 1.000000 . .
H H121 0.480269 0.697758 0.516908 0.029000 Uiso calc U . R 1.000000 . .
C C122 0.4056(2) 0.71961(17) 0.55457(18) 0.0201(8) Uani d . . . 1.000000 . .
H H122 0.384190 0.747827 0.526623 0.024000 Uiso calc U . R 1.000000 . .
C C123 0.2393(2) 0.74873(17) 0.53960(18) 0.0179(8) Uani d . . . 1.000000 . .
C C124 0.2395(2) 0.71558(19) 0.49205(19) 0.0241(9) Uani d . . . 1.000000 . .
H H124 0.279162 0.692761 0.494242 0.029000 Uiso calc U . R 1.000000 . .
C C125 0.1813(3) 0.7158(2) 0.4408(2) 0.0356(11) Uani d . . . 1.000000 . .
H H125 0.181698 0.692778 0.408441 0.043000 Uiso calc U . R 1.000000 . .
C C126 0.1235(2) 0.7486(2) 0.4364(2) 0.0310(11) Uani d . . . 1.000000 . .
H H126 0.084089 0.748102 0.401368 0.037000 Uiso calc U . R 1.000000 . .
C C127 0.1232(2) 0.78229(19) 0.4835(2) 0.0289(10) Uani d . . . 1.000000 . .
H H127 0.083871 0.805686 0.480630 0.035000 Uiso calc U . R 1.000000 . .
C C128 0.1804(2) 0.78205(17) 0.53511(18) 0.0199(8) Uani d . . . 1.000000 . .
H H128 0.179372 0.804691 0.567584 0.024000 Uiso calc U . R 1.000000 . .
O O1 0.0303(3) 0.0894(2) 0.8179(2) 0.0678(13) Uani d . . . 1.000000 . .
C C129 0.0351(4) 0.0930(3) 0.8790(3) 0.077(2) Uani d . . . 1.000000 . .
H H12A -0.002575 0.117191 0.884373 0.092000 Uiso calc U . R 1.000000 . .
H H12B 0.081436 0.108057 0.902861 0.092000 Uiso calc U . R 1.000000 . .
C C130 0.0259(4) 0.0318(3) 0.8966(3) 0.071(2) Uani d . . . 1.000000 . .
H H13A 0.071764 0.012094 0.910263 0.085000 Uiso calc U . R 1.000000 . .
H H13B 0.003280 0.030199 0.927964 0.085000 Uiso calc U . R 1.000000 . .
C C131 -0.0213(5) 0.0073(3) 0.8393(3) 0.073(2) Uani d . . . 1.000000 . .
H H13C -0.015042 -0.033633 0.837677 0.088000 Uiso calc U P R 0.669(18) A 1
H H13D -0.071507 0.015875 0.833249 0.088000 Uiso calc U P R 0.669(18) A 1
H H13E -0.063786 -0.009687 0.845042 0.088000 Uiso calc U P R 0.331(18) A 2
H H13F 0.004057 -0.021576 0.824181 0.088000 Uiso calc U P R 0.331(18) A 2
C C132 0.0051(6) 0.0369(4) 0.7962(4) 0.052(3) Uani d . P . 0.669(18) A 1
H H13G 0.043436 0.014834 0.788821 0.062000 Uiso calc U P R 0.669(18) A 1
H H13H -0.033365 0.040910 0.758332 0.062000 Uiso calc U P R 0.669(18) A 1
O O2 0.41687(18) 0.59830(15) 0.76417(16) 0.0388(8) Uani d . . . 1.000000 . .
C C133 0.4825(3) 0.6230(2) 0.7963(2) 0.0413(12) Uani d . . . 1.000000 . .
H H13I 0.482141 0.634651 0.836101 0.050000 Uiso calc U . R 1.000000 . .
H H13J 0.491807 0.656299 0.775249 0.050000 Uiso calc U . R 1.000000 . .
C C134 0.5385(3) 0.5788(3) 0.8014(2) 0.0433(13) Uani d . . . 1.000000 . .
H H13K 0.578853 0.583497 0.837957 0.052000 Uiso calc U . R 1.000000 . .
H H13L 0.555865 0.579468 0.766776 0.052000 Uiso calc U . R 1.000000 . .
C C135 0.4979(3) 0.5253(2) 0.8031(2) 0.0417(12) Uani d . . . 1.000000 . .
H H13M 0.519070 0.492568 0.789614 0.050000 Uiso calc U . R 1.000000 . .
H H13N 0.494997 0.517924 0.843102 0.050000 Uiso calc U . R 1.000000 . .
C C136 0.4265(3) 0.5397(2) 0.7598(2) 0.0359(11) Uani d . . . 1.000000 . .
H H13O 0.424761 0.529696 0.719120 0.043000 Uiso calc U . R 1.000000 . .
H H13P 0.388923 0.518965 0.769788 0.043000 Uiso calc U . R 1.000000 . .
O O3 0.2261(3) 0.9789(3) 0.9624(2) 0.0837(16) Uani d . . . 1.000000 . .
C C137 0.2507(4) 1.0293(3) 0.9887(3) 0.070(2) Uani d . . . 1.000000 . .
H H13Q 0.232522 1.036288 1.022223 0.084000 Uiso calc U . R 1.000000 . .
H H13R 0.235037 1.060181 0.959883 0.084000 Uiso calc U . R 1.000000 . .
C C138 0.3273(3) 1.0258(3) 1.0096(3) 0.0551(16) Uani d . . . 1.000000 . .
H H13S 0.348086 1.054652 1.039870 0.066000 Uiso calc U . R 1.000000 . .
H H13T 0.347119 1.029825 0.976624 0.066000 Uiso calc U . R 1.000000 . .
C C139 0.3392(5) 0.9668(4) 1.0360(3) 0.098(3) Uani d . . . 1.000000 . .
H H13U 0.383393 0.950060 1.033366 0.117000 Uiso calc U . R 1.000000 . .
H H13V 0.339574 0.966383 1.077653 0.117000 Uiso calc U . R 1.000000 . .
C C140 0.2745(4) 0.9378(3) 0.9953(3) 0.065(2) Uani d . . . 1.000000 . .
H H14C 0.288406 0.912699 0.967867 0.078000 Uiso calc U . R 1.000000 . .
H H14D 0.251800 0.914997 1.018823 0.078000 Uiso calc U . R 1.000000 . .
C C141 -0.0410(13) 0.0564(9) 0.7971(11) 0.073(8) Uani d . P . 0.331(18) A 2
H H14A -0.080444 0.078350 0.802624 0.087000 Uiso calc U P R 0.331(18) A 2
H H14B -0.053091 0.044371 0.755324 0.087000 Uiso calc U P R 0.331(18) A 2
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'
Se Se -0.7943 1.1372 '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
C13 B1 C1 . . 107.5(3) ?
C13 B1 P2 . . 116.6(3) ?
C1 B1 P2 . . 110.8(3) ?
C13 B1 Se1 . . 115.7(3) ?
C1 B1 Se1 . . 109.5(3) ?
P2 B1 Se1 . . 96.33(18) ?
C45 B2 C33 . . 108.9(3) ?
C45 B2 P1 . . 118.2(3) ?
C33 B2 P1 . . 109.3(3) ?
C45 B2 Se1 . . 115.3(3) ?
C33 B2 Se1 . . 108.2(2) ?
P1 B2 Se1 . . 96.10(19) ?
B1 Se1 B2 . . 95.37(17) ?
C21 P1 C27 . . 104.46(18) ?
C21 P1 C14 . . 111.10(18) ?
C27 P1 C14 . . 100.92(18) ?
C21 P1 B2 . . 108.79(18) ?
C27 P1 B2 . . 118.61(18) ?
C14 P1 B2 . . 112.52(17) ?
C59 P2 C46 . . 108.27(18) ?
C59 P2 C53 . . 106.67(17) ?
C46 P2 C53 . . 103.38(17) ?
C59 P2 B1 . . 109.95(18) ?
C46 P2 B1 . . 113.11(18) ?
C53 P2 B1 . . 114.98(18) ?
C2 C1 C6 . . 117.4(4) ?
C2 C1 B1 . . 122.2(3) ?
C6 C1 B1 . . 120.3(3) ?
C3 C2 C1 . . 122.1(4) ?
C3 C2 H2 . . 118.900000 ?
C1 C2 H2 . . 118.900000 ?
C4 C3 C2 . . 119.3(4) ?
C4 C3 H3 . . 120.300000 ?
C2 C3 H3 . . 120.300000 ?
C3 C4 C5 . . 120.1(4) ?
C3 C4 H4 . . 120.000000 ?
C5 C4 H4 . . 120.000000 ?
C4 C5 C6 . . 120.7(4) ?
C4 C5 H5 . . 119.700000 ?
C6 C5 H5 . . 119.700000 ?
C5 C6 C1 . . 120.3(4) ?
C5 C6 C7 . . 120.6(4) ?
C1 C6 C7 . . 119.1(4) ?
C12 C7 C8 . . 118.6(4) ?
C12 C7 C6 . . 120.0(3) ?
C8 C7 C6 . . 121.3(4) ?
C9 C8 C7 . . 121.3(4) ?
C9 C8 H8 . . 119.300000 ?
C7 C8 H8 . . 119.300000 ?
C10 C9 C8 . . 120.3(4) ?
C10 C9 H9 . . 119.800000 ?
C8 C9 H9 . . 119.800000 ?
C9 C10 C11 . . 119.4(4) ?
C9 C10 H10 . . 120.300000 ?
C11 C10 H10 . . 120.300000 ?
C10 C11 C12 . . 121.7(4) ?
C10 C11 H11 . . 119.200000 ?
C12 C11 H11 . . 119.200000 ?
C11 C12 C7 . . 118.7(4) ?
C11 C12 C13 . . 120.2(4) ?
C7 C12 C13 . . 120.9(3) ?
C14 C13 C12 . . 119.6(3) ?
C14 C13 B1 . . 127.3(3) ?
C12 C13 B1 . . 112.5(3) ?
C13 C14 C15 . . 121.0(3) ?
C13 C14 P1 . . 121.3(3) ?
C15 C14 P1 . . 117.8(3) ?
C16 C15 C20 . . 118.7(4) ?
C16 C15 C14 . . 124.7(4) ?
C20 C15 C14 . . 116.5(4) ?
C15 C16 C17 . . 119.5(4) ?
C15 C16 H16 . . 120.200000 ?
C17 C16 H16 . . 120.200000 ?
C18 C17 C16 . . 120.6(4) ?
C18 C17 H17 . . 119.700000 ?
C16 C17 H17 . . 119.700000 ?
C19 C18 C17 . . 120.3(4) ?
C19 C18 H18 . . 119.800000 ?
C17 C18 H18 . . 119.800000 ?
C18 C19 C20 . . 120.0(5) ?
C18 C19 H19 . . 120.000000 ?
C20 C19 H19 . . 120.000000 ?
C19 C20 C15 . . 120.9(4) ?
C19 C20 H20 . . 119.600000 ?
C15 C20 H20 . . 119.600000 ?
C22 C21 C26 . . 118.5(4) ?
C22 C21 P1 . . 121.3(3) ?
C26 C21 P1 . . 120.0(3) ?
C23 C22 C21 . . 120.3(4) ?
C23 C22 H22 . . 119.800000 ?
C21 C22 H22 . . 119.800000 ?
C22 C23 C24 . . 120.2(4) ?
C22 C23 H23 . . 119.900000 ?
C24 C23 H23 . . 119.900000 ?
C25 C24 C23 . . 119.6(4) ?
C25 C24 H24 . . 120.200000 ?
C23 C24 H24 . . 120.200000 ?
C26 C25 C24 . . 120.4(4) ?
C26 C25 H25 . . 119.800000 ?
C24 C25 H25 . . 119.800000 ?
C25 C26 C21 . . 120.9(4) ?
C25 C26 H26 . . 119.500000 ?
C21 C26 H26 . . 119.500000 ?
C28 C27 C32 . . 119.1(4) ?
C28 C27 P1 . . 123.9(3) ?
C32 C27 P1 . . 116.6(3) ?
C29 C28 C27 . . 120.9(4) ?
C29 C28 H28 . . 119.600000 ?
C27 C28 H28 . . 119.600000 ?
C28 C29 C30 . . 119.4(4) ?
C28 C29 H29 . . 120.300000 ?
C30 C29 H29 . . 120.300000 ?
C31 C30 C29 . . 119.7(4) ?
C31 C30 H30 . . 120.100000 ?
C29 C30 H30 . . 120.100000 ?
C30 C31 C32 . . 121.2(4) ?
C30 C31 H31 . . 119.400000 ?
C32 C31 H31 . . 119.400000 ?
C31 C32 C27 . . 119.6(4) ?
C31 C32 H32 . . 120.200000 ?
C27 C32 H32 . . 120.200000 ?
C38 C33 C34 . . 117.7(4) ?
C38 C33 B2 . . 120.0(3) ?
C34 C33 B2 . . 122.2(3) ?
C35 C34 C33 . . 121.6(4) ?
C35 C34 H34 . . 119.200000 ?
C33 C34 H34 . . 119.200000 ?
C36 C35 C34 . . 119.9(4) ?
C36 C35 H35 . . 120.100000 ?
C34 C35 H35 . . 120.100000 ?
C35 C36 C37 . . 120.1(4) ?
C35 C36 H36 . . 119.900000 ?
C37 C36 H36 . . 119.900000 ?
C36 C37 C38 . . 120.5(4) ?
C36 C37 H37 . . 119.700000 ?
C38 C37 H37 . . 119.700000 ?
C37 C38 C33 . . 120.1(4) ?
C37 C38 C39 . . 120.4(4) ?
C33 C38 C39 . . 119.5(4) ?
C40 C39 C44 . . 118.4(4) ?
C40 C39 C38 . . 121.4(4) ?
C44 C39 C38 . . 120.3(3) ?
C41 C40 C39 . . 122.4(4) ?
C41 C40 H40 . . 118.800000 ?
C39 C40 H40 . . 118.800000 ?
C40 C41 C42 . . 119.4(4) ?
C40 C41 H41 . . 120.300000 ?
C42 C41 H41 . . 120.300000 ?
C43 C42 C41 . . 119.5(4) ?
C43 C42 H42 . . 120.300000 ?
C41 C42 H42 . . 120.300000 ?
C42 C43 C44 . . 122.2(4) ?
C42 C43 H43 . . 118.900000 ?
C44 C43 H43 . . 118.900000 ?
C43 C44 C39 . . 118.0(3) ?
C43 C44 C45 . . 120.6(3) ?
C39 C44 C45 . . 121.1(3) ?
C46 C45 C44 . . 118.8(3) ?
C46 C45 B2 . . 127.8(3) ?
C44 C45 B2 . . 113.0(3) ?
C45 C46 C47 . . 121.6(3) ?
C45 C46 P2 . . 121.1(3) ?
C47 C46 P2 . . 117.1(3) ?
C52 C47 C48 . . 117.3(4) ?
C52 C47 C46 . . 117.2(3) ?
C48 C47 C46 . . 125.5(3) ?
C49 C48 C47 . . 120.8(4) ?
C49 C48 H48 . . 119.600000 ?
C47 C48 H48 . . 119.600000 ?
C50 C49 C48 . . 121.2(4) ?
C50 C49 H49 . . 119.400000 ?
C48 C49 H49 . . 119.400000 ?
C49 C50 C51 . . 119.1(4) ?
C49 C50 H50 . . 120.400000 ?
C51 C50 H50 . . 120.400000 ?
C52 C51 C50 . . 120.3(4) ?
C52 C51 H51 . . 119.900000 ?
C50 C51 H51 . . 119.900000 ?
C51 C52 C47 . . 121.3(4) ?
C51 C52 H52 . . 119.400000 ?
C47 C52 H52 . . 119.400000 ?
C54 C53 C58 . . 118.3(4) ?
C54 C53 P2 . . 116.2(3) ?
C58 C53 P2 . . 125.5(3) ?
C55 C54 C53 . . 121.1(4) ?
C55 C54 H54 . . 119.500000 ?
C53 C54 H54 . . 119.500000 ?
C54 C55 C56 . . 120.1(4) ?
C54 C55 H55 . . 120.000000 ?
C56 C55 H55 . . 120.000000 ?
C57 C56 C55 . . 119.8(4) ?
C57 C56 H56 . . 120.100000 ?
C55 C56 H56 . . 120.100000 ?
C56 C57 C58 . . 120.1(4) ?
C56 C57 H57 . . 120.000000 ?
C58 C57 H57 . . 120.000000 ?
C57 C58 C53 . . 120.6(4) ?
C57 C58 H58 . . 119.700000 ?
C53 C58 H58 . . 119.700000 ?
C60 C59 C64 . . 118.9(4) ?
C60 C59 P2 . . 120.1(3) ?
C64 C59 P2 . . 120.9(3) ?
C61 C60 C59 . . 120.2(4) ?
C61 C60 H60 . . 119.900000 ?
C59 C60 H60 . . 119.900000 ?
C62 C61 C60 . . 120.1(4) ?
C62 C61 H61 . . 119.900000 ?
C60 C61 H61 . . 119.900000 ?
C61 C62 C63 . . 120.1(4) ?
C61 C62 H62 . . 120.000000 ?
C63 C62 H62 . . 120.000000 ?
C64 C63 C62 . . 120.0(4) ?
C64 C63 H63 . . 120.000000 ?
C62 C63 H63 . . 120.000000 ?
C63 C64 C59 . . 120.4(4) ?
C63 C64 H64 . . 119.800000 ?
C59 C64 H64 . . 119.800000 ?
C65 B3 C77 . . 107.2(3) ?
C65 B3 P4 . . 111.7(3) ?
C77 B3 P4 . . 116.6(3) ?
C65 B3 Se2 . . 109.0(3) ?
C77 B3 Se2 . . 115.4(3) ?
P4 B3 Se2 . . 96.59(19) ?
C97 B4 C109 . . 109.2(3) ?
C97 B4 P3 . . 108.7(3) ?
C109 B4 P3 . . 116.2(3) ?
C97 B4 Se2 . . 109.7(3) ?
C109 B4 Se2 . . 116.5(3) ?
P3 B4 Se2 . . 95.81(18) ?
B4 Se2 B3 . . 95.71(17) ?
C85 P3 C91 . . 105.17(17) ?
C85 P3 C78 . . 109.46(18) ?
C91 P3 C78 . . 102.48(16) ?
C85 P3 B4 . . 109.64(18) ?
C91 P3 B4 . . 116.60(18) ?
C78 P3 B4 . . 112.97(18) ?
C117 P4 C123 . . 105.22(18) ?
C117 P4 C110 . . 109.55(18) ?
C123 P4 C110 . . 103.41(18) ?
C117 P4 B3 . . 109.16(18) ?
C123 P4 B3 . . 115.80(18) ?
C110 P4 B3 . . 113.24(18) ?
C66 C65 C70 . . 117.0(4) ?
C66 C65 B3 . . 122.2(3) ?
C70 C65 B3 . . 120.4(3) ?
C67 C66 C65 . . 121.9(4) ?
C67 C66 H66 . . 119.000000 ?
C65 C66 H66 . . 119.000000 ?
C68 C67 C66 . . 120.0(4) ?
C68 C67 H67 . . 120.000000 ?
C66 C67 H67 . . 120.000000 ?
C69 C68 C67 . . 119.7(4) ?
C69 C68 H68 . . 120.100000 ?
C67 C68 H68 . . 120.100000 ?
C68 C69 C70 . . 120.9(4) ?
C68 C69 H69 . . 119.500000 ?
C70 C69 H69 . . 119.500000 ?
C65 C70 C69 . . 120.4(4) ?
C65 C70 C71 . . 119.4(3) ?
C69 C70 C71 . . 120.2(4) ?
C76 C71 C72 . . 119.4(4) ?
C76 C71 C70 . . 119.7(3) ?
C72 C71 C70 . . 120.9(3) ?
C73 C72 C71 . . 121.2(4) ?
C73 C72 H72 . . 119.400000 ?
C71 C72 H72 . . 119.400000 ?
C72 C73 C74 . . 119.2(4) ?
C72 C73 H73 . . 120.400000 ?
C74 C73 H73 . . 120.400000 ?
C75 C74 C73 . . 120.3(4) ?
C75 C74 H74 . . 119.800000 ?
C73 C74 H74 . . 119.800000 ?
C74 C75 C76 . . 121.5(4) ?
C74 C75 H75 . . 119.200000 ?
C76 C75 H75 . . 119.200000 ?
C71 C76 C75 . . 118.4(4) ?
C71 C76 C77 . . 120.4(3) ?
C75 C76 C77 . . 121.1(3) ?
C78 C77 C76 . . 118.6(3) ?
C78 C77 B3 . . 127.2(3) ?
C76 C77 B3 . . 113.6(3) ?
C77 C78 C79 . . 120.7(3) ?
C77 C78 P3 . . 121.6(3) ?
C79 C78 P3 . . 117.7(3) ?
C80 C79 C84 . . 117.9(4) ?
C80 C79 C78 . . 116.2(3) ?
C84 C79 C78 . . 125.8(3) ?
C81 C80 C79 . . 121.0(4) ?
C81 C80 H80 . . 119.500000 ?
C79 C80 H80 . . 119.500000 ?
C80 C81 C82 . . 120.3(4) ?
C80 C81 H81 . . 119.800000 ?
C82 C81 H81 . . 119.800000 ?
C83 C82 C81 . . 119.4(4) ?
C83 C82 H82 . . 120.300000 ?
C81 C82 H82 . . 120.300000 ?
C84 C83 C82 . . 120.4(4) ?
C84 C83 H83 . . 119.800000 ?
C82 C83 H83 . . 119.800000 ?
C83 C84 C79 . . 120.9(4) ?
C83 C84 H84 . . 119.500000 ?
C79 C84 H84 . . 119.500000 ?
C86 C85 C90 . . 118.9(4) ?
C86 C85 P3 . . 120.8(3) ?
C90 C85 P3 . . 120.2(3) ?
C87 C86 C85 . . 120.6(4) ?
C87 C86 H86 . . 119.700000 ?
C85 C86 H86 . . 119.700000 ?
C86 C87 C88 . . 120.1(4) ?
C86 C87 H87 . . 119.900000 ?
C88 C87 H87 . . 119.900000 ?
C89 C88 C87 . . 120.3(4) ?
C89 C88 H88 . . 119.800000 ?
C87 C88 H88 . . 119.800000 ?
C88 C89 C90 . . 119.7(4) ?
C88 C89 H89 . . 120.100000 ?
C90 C89 H89 . . 120.100000 ?
C89 C90 C85 . . 120.2(4) ?
C89 C90 H90 . . 119.900000 ?
C85 C90 H90 . . 119.900000 ?
C92 C91 C96 . . 119.0(4) ?
C92 C91 P3 . . 125.1(3) ?
C96 C91 P3 . . 115.7(3) ?
C93 C92 C91 . . 120.0(4) ?
C93 C92 H92 . . 120.000000 ?
C91 C92 H92 . . 120.000000 ?
C94 C93 C92 . . 120.5(4) ?
C94 C93 H93 . . 119.800000 ?
C92 C93 H93 . . 119.800000 ?
C93 C94 C95 . . 120.1(4) ?
C93 C94 H94 . . 120.000000 ?
C95 C94 H94 . . 120.000000 ?
C96 C95 C94 . . 120.3(4) ?
C96 C95 H95 . . 119.800000 ?
C94 C95 H95 . . 119.800000 ?
C95 C96 C91 . . 120.1(4) ?
C95 C96 H96 . . 119.900000 ?
C91 C96 H96 . . 119.900000 ?
C98 C97 C102 . . 118.1(4) ?
C98 C97 B4 . . 121.3(3) ?
C102 C97 B4 . . 120.6(3) ?
C99 C98 C97 . . 121.8(4) ?
C99 C98 H98 . . 119.100000 ?
C97 C98 H98 . . 119.100000 ?
C100 C99 C98 . . 119.8(4) ?
C100 C99 H99 . . 120.100000 ?
C98 C99 H99 . . 120.100000 ?
C99 C100 C101 . . 119.6(4) ?
C99 C100 H100 . . 120.200000 ?
C101 C100 H100 . . 120.200000 ?
C100 C101 C102 . . 120.8(4) ?
C100 C101 H101 . . 119.600000 ?
C102 C101 H101 . . 119.600000 ?
C97 C102 C101 . . 119.9(4) ?
C97 C102 C103 . . 119.9(3) ?
C101 C102 C103 . . 120.2(4) ?
C104 C103 C108 . . 118.7(4) ?
C104 C103 C102 . . 120.9(4) ?
C108 C103 C102 . . 120.4(3) ?
C105 C104 C103 . . 122.0(4) ?
C105 C104 H104 . . 119.000000 ?
C103 C104 H104 . . 119.000000 ?
C106 C105 C104 . . 120.1(4) ?
C106 C105 H105 . . 120.000000 ?
C104 C105 H105 . . 120.000000 ?
C107 C106 C105 . . 119.4(4) ?
C107 C106 H106 . . 120.300000 ?
C105 C106 H106 . . 120.300000 ?
C106 C107 C108 . . 121.5(4) ?
C106 C107 H107 . . 119.200000 ?
C108 C107 H107 . . 119.200000 ?
C103 C108 C107 . . 118.3(4) ?
C103 C108 C109 . . 121.5(3) ?
C107 C108 C109 . . 119.9(4) ?
C110 C109 C108 . . 119.0(3) ?
C110 C109 B4 . . 127.8(3) ?
C108 C109 B4 . . 112.8(3) ?
C109 C110 C111 . . 123.5(3) ?
C109 C110 P4 . . 120.8(3) ?
C111 C110 P4 . . 115.6(3) ?
C112 C111 C116 . . 118.6(4) ?
C112 C111 C110 . . 116.7(4) ?
C116 C111 C110 . . 124.6(4) ?
C111 C112 C113 . . 119.6(4) ?
C111 C112 H112 . . 120.200000 ?
C113 C112 H112 . . 120.200000 ?
C114 C113 C112 . . 120.5(5) ?
C114 C113 H113 . . 119.700000 ?
C112 C113 H113 . . 119.700000 ?
C115 C114 C113 . . 120.1(5) ?
C115 C114 H114 . . 119.900000 ?
C113 C114 H114 . . 119.900000 ?
C114 C115 C116 . . 119.9(5) ?
C114 C115 H115 . . 120.000000 ?
C116 C115 H115 . . 120.000000 ?
C115 C116 C111 . . 121.1(4) ?
C115 C116 H116 . . 119.400000 ?
C111 C116 H116 . . 119.400000 ?
C118 C117 C122 . . 119.5(4) ?
C118 C117 P4 . . 120.7(3) ?
C122 C117 P4 . . 119.6(3) ?
C119 C118 C117 . . 119.3(4) ?
C119 C118 H118 . . 120.300000 ?
C117 C118 H118 . . 120.300000 ?
C120 C119 C118 . . 121.3(4) ?
C120 C119 H119 . . 119.400000 ?
C118 C119 H119 . . 119.400000 ?
C119 C120 C121 . . 119.8(4) ?
C119 C120 H120 . . 120.100000 ?
C121 C120 H120 . . 120.100000 ?
C122 C121 C120 . . 119.5(4) ?
C122 C121 H121 . . 120.200000 ?
C120 C121 H121 . . 120.200000 ?
C121 C122 C117 . . 120.6(4) ?
C121 C122 H122 . . 119.700000 ?
C117 C122 H122 . . 119.700000 ?
C124 C123 C128 . . 118.9(4) ?
C124 C123 P4 . . 125.6(3) ?
C128 C123 P4 . . 115.5(3) ?
C123 C124 C125 . . 119.8(4) ?
C123 C124 H124 . . 120.100000 ?
C125 C124 H124 . . 120.100000 ?
C126 C125 C124 . . 121.3(4) ?
C126 C125 H125 . . 119.400000 ?
C124 C125 H125 . . 119.400000 ?
C125 C126 C127 . . 119.2(4) ?
C125 C126 H126 . . 120.400000 ?
C127 C126 H126 . . 120.400000 ?
C126 C127 C128 . . 120.2(4) ?
C126 C127 H127 . . 119.900000 ?
C128 C127 H127 . . 119.900000 ?
C127 C128 C123 . . 120.5(4) ?
C127 C128 H128 . . 119.700000 ?
C123 C128 H128 . . 119.700000 ?
C132 O1 C129 . . 109.4(6) ?
C129 O1 C141 . . 96.6(10) ?
O1 C129 C130 . . 104.1(5) ?
O1 C129 H12A . . 110.900000 ?
C130 C129 H12A . . 110.900000 ?
O1 C129 H12B . . 110.900000 ?
C130 C129 H12B . . 110.900000 ?
H12A C129 H12B . . 109.000000 ?
C131 C130 C129 . . 102.4(6) ?
C131 C130 H13A . . 111.300000 ?
C129 C130 H13A . . 111.300000 ?
C131 C130 H13B . . 111.300000 ?
C129 C130 H13B . . 111.300000 ?
H13A C130 H13B . . 109.200000 ?
C132 C131 C130 . . 100.7(7) ?
C130 C131 C141 . . 105.0(11) ?
C132 C131 H13C . . 111.600000 ?
C130 C131 H13C . . 111.600000 ?
C132 C131 H13D . . 111.600000 ?
C130 C131 H13D . . 111.600000 ?
H13C C131 H13D . . 109.400000 ?
C130 C131 H13E . . 110.800000 ?
C141 C131 H13E . . 110.800000 ?
C130 C131 H13F . . 110.800000 ?
C141 C131 H13F . . 110.800000 ?
H13E C131 H13F . . 108.800000 ?
O1 C132 C131 . . 109.9(7) ?
O1 C132 H13G . . 109.700000 ?
C131 C132 H13G . . 109.700000 ?
O1 C132 H13H . . 109.700000 ?
C131 C132 H13H . . 109.700000 ?
H13G C132 H13H . . 108.200000 ?
C136 O2 C133 . . 108.9(4) ?
O2 C133 C134 . . 106.6(4) ?
O2 C133 H13I . . 110.400000 ?
C134 C133 H13I . . 110.400000 ?
O2 C133 H13J . . 110.400000 ?
C134 C133 H13J . . 110.400000 ?
H13I C133 H13J . . 108.600000 ?
C133 C134 C135 . . 101.6(4) ?
C133 C134 H13K . . 111.500000 ?
C135 C134 H13K . . 111.500000 ?
C133 C134 H13L . . 111.500000 ?
C135 C134 H13L . . 111.500000 ?
H13K C134 H13L . . 109.300000 ?
C136 C135 C134 . . 100.8(4) ?
C136 C135 H13M . . 111.600000 ?
C134 C135 H13M . . 111.600000 ?
C136 C135 H13N . . 111.600000 ?
C134 C135 H13N . . 111.600000 ?
H13M C135 H13N . . 109.400000 ?
O2 C136 C135 . . 107.2(4) ?
O2 C136 H13O . . 110.300000 ?
C135 C136 H13O . . 110.300000 ?
O2 C136 H13P . . 110.300000 ?
C135 C136 H13P . . 110.300000 ?
H13O C136 H13P . . 108.500000 ?
C137 O3 C140 . . 105.6(6) ?
O3 C137 C138 . . 107.0(6) ?
O3 C137 H13Q . . 110.300000 ?
C138 C137 H13Q . . 110.300000 ?
O3 C137 H13R . . 110.300000 ?
C138 C137 H13R . . 110.300000 ?
H13Q C137 H13R . . 108.600000 ?
C137 C138 C139 . . 101.7(6) ?
C137 C138 H13S . . 111.400000 ?
C139 C138 H13S . . 111.400000 ?
C137 C138 H13T . . 111.400000 ?
C139 C138 H13T . . 111.400000 ?
H13S C138 H13T . . 109.300000 ?
C140 C139 C138 . . 99.5(6) ?
C140 C139 H13U . . 111.900000 ?
C138 C139 H13U . . 111.900000 ?
C140 C139 H13V . . 111.900000 ?
C138 C139 H13V . . 111.900000 ?
H13U C139 H13V . . 109.600000 ?
O3 C140 C139 . . 109.3(6) ?
O3 C140 H14C . . 109.800000 ?
C139 C140 H14C . . 109.800000 ?
O3 C140 H14D . . 109.800000 ?
C139 C140 H14D . . 109.800000 ?
H14C C140 H14D . . 108.300000 ?
C131 C141 O1 . . 99.1(15) ?
C131 C141 H14A . . 111.900000 ?
O1 C141 H14A . . 111.900000 ?
C131 C141 H14B . . 111.900000 ?
O1 C141 H14B . . 111.900000 ?
H14A C141 H14B . . 109.600000 ?
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 C13 . 1.616(6) ?
B1 C1 . 1.620(6) ?
B1 P2 . 1.976(4) ?
B1 Se1 . 2.035(4) ?
B2 C45 . 1.609(5) ?
B2 C33 . 1.615(5) ?
B2 P1 . 1.989(5) ?
B2 Se1 . 2.047(4) ?
P1 C21 . 1.809(4) ?
P1 C27 . 1.824(4) ?
P1 C14 . 1.828(4) ?
P2 C59 . 1.819(4) ?
P2 C46 . 1.826(4) ?
P2 C53 . 1.827(4) ?
C1 C2 . 1.402(6) ?
C1 C6 . 1.408(5) ?
C2 C3 . 1.394(6) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.383(6) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.386(6) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.399(6) ?
C5 H5 . 0.950000 ?
C6 C7 . 1.486(6) ?
C7 C12 . 1.411(6) ?
C7 C8 . 1.411(6) ?
C8 C9 . 1.385(6) ?
C8 H8 . 0.950000 ?
C9 C10 . 1.377(7) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.391(6) ?
C10 H10 . 0.950000 ?
C11 C12 . 1.407(6) ?
C11 H11 . 0.950000 ?
C12 C13 . 1.494(5) ?
C13 C14 . 1.349(5) ?
C14 C15 . 1.507(6) ?
C15 C16 . 1.396(6) ?
C15 C20 . 1.397(6) ?
C16 C17 . 1.397(6) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.383(7) ?
C17 H17 . 0.950000 ?
C18 C19 . 1.361(7) ?
C18 H18 . 0.950000 ?
C19 C20 . 1.393(6) ?
C19 H19 . 0.950000 ?
C20 H20 . 0.950000 ?
C21 C22 . 1.400(6) ?
C21 C26 . 1.405(6) ?
C22 C23 . 1.385(6) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.402(7) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.383(7) ?
C24 H24 . 0.950000 ?
C25 C26 . 1.377(6) ?
C25 H25 . 0.950000 ?
C26 H26 . 0.950000 ?
C27 C28 . 1.394(6) ?
C27 C32 . 1.400(5) ?
C28 C29 . 1.387(6) ?
C28 H28 . 0.950000 ?
C29 C30 . 1.403(7) ?
C29 H29 . 0.950000 ?
C30 C31 . 1.374(7) ?
C30 H30 . 0.950000 ?
C31 C32 . 1.388(6) ?
C31 H31 . 0.950000 ?
C32 H32 . 0.950000 ?
C33 C38 . 1.407(5) ?
C33 C34 . 1.413(5) ?
C34 C35 . 1.388(6) ?
C34 H34 . 0.950000 ?
C35 C36 . 1.379(6) ?
C35 H35 . 0.950000 ?
C36 C37 . 1.392(6) ?
C36 H36 . 0.950000 ?
C37 C38 . 1.403(6) ?
C37 H37 . 0.950000 ?
C38 C39 . 1.481(5) ?
C39 C40 . 1.402(6) ?
C39 C44 . 1.418(5) ?
C40 C41 . 1.376(6) ?
C40 H40 . 0.950000 ?
C41 C42 . 1.388(6) ?
C41 H41 . 0.950000 ?
C42 C43 . 1.382(5) ?
C42 H42 . 0.950000 ?
C43 C44 . 1.406(5) ?
C43 H43 . 0.950000 ?
C44 C45 . 1.496(5) ?
C45 C46 . 1.368(5) ?
C46 C47 . 1.503(5) ?
C47 C52 . 1.402(5) ?
C47 C48 . 1.408(5) ?
C48 C49 . 1.378(6) ?
C48 H48 . 0.950000 ?
C49 C50 . 1.376(6) ?
C49 H49 . 0.950000 ?
C50 C51 . 1.389(6) ?
C50 H50 . 0.950000 ?
C51 C52 . 1.382(6) ?
C51 H51 . 0.950000 ?
C52 H52 . 0.950000 ?
C53 C54 . 1.392(6) ?
C53 C58 . 1.398(6) ?
C54 C55 . 1.380(6) ?
C54 H54 . 0.950000 ?
C55 C56 . 1.387(7) ?
C55 H55 . 0.950000 ?
C56 C57 . 1.382(7) ?
C56 H56 . 0.950000 ?
C57 C58 . 1.388(6) ?
C57 H57 . 0.950000 ?
C58 H58 . 0.950000 ?
C59 C60 . 1.395(5) ?
C59 C64 . 1.401(5) ?
C60 C61 . 1.390(6) ?
C60 H60 . 0.950000 ?
C61 C62 . 1.384(6) ?
C61 H61 . 0.950000 ?
C62 C63 . 1.387(6) ?
C62 H62 . 0.950000 ?
C63 C64 . 1.382(6) ?
C63 H63 . 0.950000 ?
C64 H64 . 0.950000 ?
B3 C65 . 1.615(5) ?
B3 C77 . 1.620(5) ?
B3 P4 . 1.983(5) ?
B3 Se2 . 2.040(4) ?
B4 C97 . 1.605(6) ?
B4 C109 . 1.618(6) ?
B4 P3 . 1.997(4) ?
B4 Se2 . 2.040(4) ?
P3 C85 . 1.812(4) ?
P3 C91 . 1.829(4) ?
P3 C78 . 1.829(4) ?
P4 C117 . 1.813(4) ?
P4 C123 . 1.820(4) ?
P4 C110 . 1.837(4) ?
C65 C66 . 1.404(5) ?
C65 C70 . 1.407(6) ?
C66 C67 . 1.397(6) ?
C66 H66 . 0.950000 ?
C67 C68 . 1.378(7) ?
C67 H67 . 0.950000 ?
C68 C69 . 1.375(6) ?
C68 H68 . 0.950000 ?
C69 C70 . 1.408(5) ?
C69 H69 . 0.950000 ?
C70 C71 . 1.485(5) ?
C71 C76 . 1.403(5) ?
C71 C72 . 1.413(6) ?
C72 C73 . 1.382(6) ?
C72 H72 . 0.950000 ?
C73 C74 . 1.394(6) ?
C73 H73 . 0.950000 ?
C74 C75 . 1.380(6) ?
C74 H74 . 0.950000 ?
C75 C76 . 1.404(5) ?
C75 H75 . 0.950000 ?
C76 C77 . 1.496(5) ?
C77 C78 . 1.347(5) ?
C78 C79 . 1.507(5) ?
C79 C80 . 1.396(5) ?
C79 C84 . 1.403(5) ?
C80 C81 . 1.384(6) ?
C80 H80 . 0.950000 ?
C81 C82 . 1.387(6) ?
C81 H81 . 0.950000 ?
C82 C83 . 1.385(6) ?
C82 H82 . 0.950000 ?
C83 C84 . 1.382(6) ?
C83 H83 . 0.950000 ?
C84 H84 . 0.950000 ?
C85 C86 . 1.387(6) ?
C85 C90 . 1.408(6) ?
C86 C87 . 1.387(6) ?
C86 H86 . 0.950000 ?
C87 C88 . 1.387(7) ?
C87 H87 . 0.950000 ?
C88 C89 . 1.381(7) ?
C88 H88 . 0.950000 ?
C89 C90 . 1.395(6) ?
C89 H89 . 0.950000 ?
C90 H90 . 0.950000 ?
C91 C92 . 1.397(6) ?
C91 C96 . 1.400(5) ?
C92 C93 . 1.392(5) ?
C92 H92 . 0.950000 ?
C93 C94 . 1.369(6) ?
C93 H93 . 0.950000 ?
C94 C95 . 1.386(6) ?
C94 H94 . 0.950000 ?
C95 C96 . 1.381(6) ?
C95 H95 . 0.950000 ?
C96 H96 . 0.950000 ?
C97 C98 . 1.398(5) ?
C97 C102 . 1.399(5) ?
C98 C99 . 1.393(5) ?
C98 H98 . 0.950000 ?
C99 C100 . 1.377(6) ?
C99 H99 . 0.950000 ?
C100 C101 . 1.391(6) ?
C100 H100 . 0.950000 ?
C101 C102 . 1.405(5) ?
C101 H101 . 0.950000 ?
C102 C103 . 1.484(5) ?
C103 C104 . 1.391(6) ?
C103 C108 . 1.413(6) ?
C104 C105 . 1.384(6) ?
C104 H104 . 0.950000 ?
C105 C106 . 1.383(7) ?
C105 H105 . 0.950000 ?
C106 C107 . 1.382(6) ?
C106 H106 . 0.950000 ?
C107 C108 . 1.420(5) ?
C107 H107 . 0.950000 ?
C108 C109 . 1.505(5) ?
C109 C110 . 1.364(6) ?
C110 C111 . 1.508(6) ?
C111 C112 . 1.392(6) ?
C111 C116 . 1.403(6) ?
C112 C113 . 1.396(7) ?
C112 H112 . 0.950000 ?
C113 C114 . 1.385(7) ?
C113 H113 . 0.950000 ?
C114 C115 . 1.370(7) ?
C114 H114 . 0.950000 ?
C115 C116 . 1.379(6) ?
C115 H115 . 0.950000 ?
C116 H116 . 0.950000 ?
C117 C118 . 1.393(6) ?
C117 C122 . 1.403(6) ?
C118 C119 . 1.393(6) ?
C118 H118 . 0.950000 ?
C119 C120 . 1.374(6) ?
C119 H119 . 0.950000 ?
C120 C121 . 1.401(6) ?
C120 H120 . 0.950000 ?
C121 C122 . 1.387(6) ?
C121 H121 . 0.950000 ?
C122 H122 . 0.950000 ?
C123 C124 . 1.384(6) ?
C123 C128 . 1.399(6) ?
C124 C125 . 1.397(6) ?
C124 H124 . 0.950000 ?
C125 C126 . 1.373(7) ?
C125 H125 . 0.950000 ?
C126 C127 . 1.385(7) ?
C126 H126 . 0.950000 ?
C127 C128 . 1.390(6) ?
C127 H127 . 0.950000 ?
C128 H128 . 0.950000 ?
O1 C132 . 1.391(10) ?
O1 C129 . 1.431(8) ?
O1 C141 . 1.57(3) ?
C129 C130 . 1.548(11) ?
C129 H12A . 0.990000 ?
C129 H12B . 0.990000 ?
C130 C131 . 1.511(10) ?
C130 H13A . 0.990000 ?
C130 H13B . 0.990000 ?
C131 C132 . 1.474(10) ?
C131 C141 . 1.51(2) ?
C131 H13C . 0.990000 ?
C131 H13D . 0.990000 ?
C131 H13E . 0.990000 ?
C131 H13F . 0.990000 ?
C132 H13G . 0.990000 ?
C132 H13H . 0.990000 ?
O2 C136 . 1.422(6) ?
O2 C133 . 1.423(6) ?
C133 C134 . 1.517(8) ?
C133 H13I . 0.990000 ?
C133 H13J . 0.990000 ?
C134 C135 . 1.523(8) ?
C134 H13K . 0.990000 ?
C134 H13L . 0.990000 ?
C135 C136 . 1.513(7) ?
C135 H13M . 0.990000 ?
C135 H13N . 0.990000 ?
C136 H13O . 0.990000 ?
C136 H13P . 0.990000 ?
O3 C137 . 1.375(9) ?
O3 C140 . 1.428(9) ?
C137 C138 . 1.456(9) ?
C137 H13Q . 0.990000 ?
C137 H13R . 0.990000 ?
C138 C139 . 1.534(11) ?
C138 H13S . 0.990000 ?
C138 H13T . 0.990000 ?
C139 C140 . 1.519(11) ?
C139 H13U . 0.990000 ?
C139 H13V . 0.990000 ?
C140 H14C . 0.990000 ?
C140 H14D . 0.990000 ?
C141 H14A . 0.990000 ?
C141 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
C13 B1 C1 C2 . . . . -145.7(4) ?
P2 B1 C1 C2 . . . . 85.7(4) ?
Se1 B1 C1 C2 . . . . -19.3(5) ?
C13 B1 C1 C6 . . . . 29.9(5) ?
P2 B1 C1 C6 . . . . -98.6(4) ?
Se1 B1 C1 C6 . . . . 156.3(3) ?
C6 C1 C2 C3 . . . . -3.7(6) ?
B1 C1 C2 C3 . . . . 172.1(4) ?
C1 C2 C3 C4 . . . . 1.8(6) ?
C2 C3 C4 C5 . . . . 0.9(6) ?
C3 C4 C5 C6 . . . . -1.6(7) ?
C4 C5 C6 C1 . . . . -0.4(6) ?
C4 C5 C6 C7 . . . . -178.4(4) ?
C2 C1 C6 C5 . . . . 3.0(6) ?
B1 C1 C6 C5 . . . . -172.9(4) ?
C2 C1 C6 C7 . . . . -179.0(3) ?
B1 C1 C6 C7 . . . . 5.1(5) ?
C5 C6 C7 C12 . . . . 152.9(4) ?
C1 C6 C7 C12 . . . . -25.1(6) ?
C5 C6 C7 C8 . . . . -29.6(6) ?
C1 C6 C7 C8 . . . . 152.4(4) ?
C12 C7 C8 C9 . . . . -0.7(6) ?
C6 C7 C8 C9 . . . . -178.3(4) ?
C7 C8 C9 C10 . . . . 1.4(7) ?
C8 C9 C10 C11 . . . . -1.7(7) ?
C9 C10 C11 C12 . . . . 1.5(7) ?
C10 C11 C12 C7 . . . . -0.8(6) ?
C10 C11 C12 C13 . . . . 173.0(4) ?
C8 C7 C12 C11 . . . . 0.4(6) ?
C6 C7 C12 C11 . . . . 178.0(4) ?
C8 C7 C12 C13 . . . . -173.4(4) ?
C6 C7 C12 C13 . . . . 4.2(6) ?
C11 C12 C13 C14 . . . . 48.0(5) ?
C7 C12 C13 C14 . . . . -138.3(4) ?
C11 C12 C13 B1 . . . . -140.3(4) ?
C7 C12 C13 B1 . . . . 33.5(5) ?
C1 B1 C13 C14 . . . . 123.5(4) ?
P2 B1 C13 C14 . . . . -111.4(4) ?
Se1 B1 C13 C14 . . . . 0.8(5) ?
C1 B1 C13 C12 . . . . -47.5(4) ?
P2 B1 C13 C12 . . . . 77.7(4) ?
Se1 B1 C13 C12 . . . . -170.2(3) ?
C12 C13 C14 C15 . . . . 18.4(6) ?
B1 C13 C14 C15 . . . . -152.1(4) ?
C12 C13 C14 P1 . . . . -162.3(3) ?
B1 C13 C14 P1 . . . . 27.3(6) ?
C21 P1 C14 C13 . . . . -116.9(3) ?
C27 P1 C14 C13 . . . . 132.8(3) ?
B2 P1 C14 C13 . . . . 5.3(4) ?
C21 P1 C14 C15 . . . . 62.4(3) ?
C27 P1 C14 C15 . . . . -47.9(3) ?
B2 P1 C14 C15 . . . . -175.3(3) ?
C13 C14 C15 C16 . . . . -107.3(5) ?
P1 C14 C15 C16 . . . . 73.3(4) ?
C13 C14 C15 C20 . . . . 68.3(5) ?
P1 C14 C15 C20 . . . . -111.1(4) ?
C20 C15 C16 C17 . . . . -2.3(6) ?
C14 C15 C16 C17 . . . . 173.2(4) ?
C15 C16 C17 C18 . . . . 2.2(6) ?
C16 C17 C18 C19 . . . . -0.8(7) ?
C17 C18 C19 C20 . . . . -0.5(7) ?
C18 C19 C20 C15 . . . . 0.4(7) ?
C16 C15 C20 C19 . . . . 1.0(6) ?
C14 C15 C20 C19 . . . . -174.8(4) ?
C27 P1 C21 C22 . . . . 135.8(3) ?
C14 P1 C21 C22 . . . . 27.8(4) ?
B2 P1 C21 C22 . . . . -96.6(4) ?
C27 P1 C21 C26 . . . . -49.5(4) ?
C14 P1 C21 C26 . . . . -157.5(3) ?
B2 P1 C21 C26 . . . . 78.1(4) ?
C26 C21 C22 C23 . . . . -0.3(6) ?
P1 C21 C22 C23 . . . . 174.4(3) ?
C21 C22 C23 C24 . . . . 1.1(7) ?
C22 C23 C24 C25 . . . . -1.3(7) ?
C23 C24 C25 C26 . . . . 0.7(7) ?
C24 C25 C26 C21 . . . . 0.1(7) ?
C22 C21 C26 C25 . . . . -0.3(6) ?
P1 C21 C26 C25 . . . . -175.1(3) ?
C21 P1 C27 C28 . . . . -18.8(4) ?
C14 P1 C27 C28 . . . . 96.6(4) ?
B2 P1 C27 C28 . . . . -140.1(3) ?
C21 P1 C27 C32 . . . . 168.4(3) ?
C14 P1 C27 C32 . . . . -76.2(3) ?
B2 P1 C27 C32 . . . . 47.1(4) ?
C32 C27 C28 C29 . . . . 1.1(6) ?
P1 C27 C28 C29 . . . . -171.6(3) ?
C27 C28 C29 C30 . . . . -0.6(6) ?
C28 C29 C30 C31 . . . . -0.6(7) ?
C29 C30 C31 C32 . . . . 1.2(7) ?
C30 C31 C32 C27 . . . . -0.7(6) ?
C28 C27 C32 C31 . . . . -0.4(6) ?
P1 C27 C32 C31 . . . . 172.7(3) ?
C45 B2 C33 C38 . . . . 29.9(5) ?
P1 B2 C33 C38 . . . . -100.6(4) ?
Se1 B2 C33 C38 . . . . 155.9(3) ?
C45 B2 C33 C34 . . . . -147.9(4) ?
P1 B2 C33 C34 . . . . 81.6(4) ?
Se1 B2 C33 C34 . . . . -22.0(5) ?
C38 C33 C34 C35 . . . . -1.2(6) ?
B2 C33 C34 C35 . . . . 176.7(4) ?
C33 C34 C35 C36 . . . . 0.0(7) ?
C34 C35 C36 C37 . . . . 0.7(7) ?
C35 C36 C37 C38 . . . . 0.0(7) ?
C36 C37 C38 C33 . . . . -1.2(6) ?
C36 C37 C38 C39 . . . . 179.3(4) ?
C34 C33 C38 C37 . . . . 1.8(6) ?
B2 C33 C38 C37 . . . . -176.1(4) ?
C34 C33 C38 C39 . . . . -178.7(4) ?
B2 C33 C38 C39 . . . . 3.4(5) ?
C37 C38 C39 C40 . . . . -25.0(6) ?
C33 C38 C39 C40 . . . . 155.5(4) ?
C37 C38 C39 C44 . . . . 155.3(4) ?
C33 C38 C39 C44 . . . . -24.2(6) ?
C44 C39 C40 C41 . . . . -1.5(6) ?
C38 C39 C40 C41 . . . . 178.8(4) ?
C39 C40 C41 C42 . . . . 0.8(7) ?
C40 C41 C42 C43 . . . . 0.4(6) ?
C41 C42 C43 C44 . . . . -0.8(6) ?
C42 C43 C44 C39 . . . . 0.1(6) ?
C42 C43 C44 C45 . . . . 174.3(4) ?
C40 C39 C44 C43 . . . . 1.1(5) ?
C38 C39 C44 C43 . . . . -179.3(3) ?
C40 C39 C44 C45 . . . . -173.2(4) ?
C38 C39 C44 C45 . . . . 6.5(6) ?
C43 C44 C45 C46 . . . . 42.6(5) ?
C39 C44 C45 C46 . . . . -143.3(4) ?
C43 C44 C45 B2 . . . . -145.1(4) ?
C39 C44 C45 B2 . . . . 29.0(5) ?
C33 B2 C45 C46 . . . . 127.0(4) ?
P1 B2 C45 C46 . . . . -107.5(4) ?
Se1 B2 C45 C46 . . . . 5.2(5) ?
C33 B2 C45 C44 . . . . -44.5(4) ?
P1 B2 C45 C44 . . . . 81.0(4) ?
Se1 B2 C45 C44 . . . . -166.3(3) ?
C44 C45 C46 C47 . . . . 18.3(5) ?
B2 C45 C46 C47 . . . . -152.8(4) ?
C44 C45 C46 P2 . . . . -166.5(3) ?
B2 C45 C46 P2 . . . . 22.4(5) ?
C59 P2 C46 C45 . . . . -114.4(3) ?
C53 P2 C46 C45 . . . . 132.7(3) ?
B1 P2 C46 C45 . . . . 7.7(4) ?
C59 P2 C46 C47 . . . . 60.9(3) ?
C53 P2 C46 C47 . . . . -52.0(3) ?
B1 P2 C46 C47 . . . . -177.0(3) ?
C45 C46 C47 C52 . . . . 59.7(5) ?
P2 C46 C47 C52 . . . . -115.6(3) ?
C45 C46 C47 C48 . . . . -118.4(4) ?
P2 C46 C47 C48 . . . . 66.3(4) ?
C52 C47 C48 C49 . . . . -1.6(6) ?
C46 C47 C48 C49 . . . . 176.5(4) ?
C47 C48 C49 C50 . . . . 1.2(6) ?
C48 C49 C50 C51 . . . . 0.0(6) ?
C49 C50 C51 C52 . . . . -0.8(6) ?
C50 C51 C52 C47 . . . . 0.3(6) ?
C48 C47 C52 C51 . . . . 0.9(6) ?
C46 C47 C52 C51 . . . . -177.4(4) ?
C59 P2 C53 C54 . . . . -176.3(3) ?
C46 P2 C53 C54 . . . . -62.2(3) ?
B1 P2 C53 C54 . . . . 61.6(4) ?
C59 P2 C53 C58 . . . . 4.4(4) ?
C46 P2 C53 C58 . . . . 118.5(3) ?
B1 P2 C53 C58 . . . . -117.8(3) ?
C58 C53 C54 C55 . . . . 0.8(6) ?
P2 C53 C54 C55 . . . . -178.5(3) ?
C53 C54 C55 C56 . . . . 0.4(7) ?
C54 C55 C56 C57 . . . . -0.9(7) ?
C55 C56 C57 C58 . . . . 0.1(7) ?
C56 C57 C58 C53 . . . . 1.1(6) ?
C54 C53 C58 C57 . . . . -1.6(6) ?
P2 C53 C58 C57 . . . . 177.7(3) ?
C46 P2 C59 C60 . . . . 20.1(3) ?
C53 P2 C59 C60 . . . . 130.8(3) ?
B1 P2 C59 C60 . . . . -103.9(3) ?
C46 P2 C59 C64 . . . . -161.7(3) ?
C53 P2 C59 C64 . . . . -51.0(3) ?
B1 P2 C59 C64 . . . . 74.3(3) ?
C64 C59 C60 C61 . . . . 3.7(6) ?
P2 C59 C60 C61 . . . . -178.1(3) ?
C59 C60 C61 C62 . . . . 0.3(6) ?
C60 C61 C62 C63 . . . . -2.9(6) ?
C61 C62 C63 C64 . . . . 1.5(6) ?
C62 C63 C64 C59 . . . . 2.5(6) ?
C60 C59 C64 C63 . . . . -5.1(6) ?
P2 C59 C64 C63 . . . . 176.8(3) ?
C77 B3 C65 C66 . . . . 145.0(4) ?
P4 B3 C65 C66 . . . . -86.1(4) ?
Se2 B3 C65 C66 . . . . 19.4(5) ?
C77 B3 C65 C70 . . . . -27.5(5) ?
P4 B3 C65 C70 . . . . 101.4(4) ?
Se2 B3 C65 C70 . . . . -153.1(3) ?
C70 C65 C66 C67 . . . . 1.3(6) ?
B3 C65 C66 C67 . . . . -171.4(4) ?
C65 C66 C67 C68 . . . . 0.8(6) ?
C66 C67 C68 C69 . . . . -1.5(7) ?
C67 C68 C69 C70 . . . . 0.1(7) ?
C66 C65 C70 C69 . . . . -2.7(6) ?
B3 C65 C70 C69 . . . . 170.1(4) ?
C66 C65 C70 C71 . . . . 179.1(4) ?
B3 C65 C70 C71 . . . . -8.1(6) ?
C68 C69 C70 C65 . . . . 2.1(6) ?
C68 C69 C70 C71 . . . . -179.7(4) ?
C65 C70 C71 C76 . . . . 28.2(6) ?
C69 C70 C71 C76 . . . . -150.0(4) ?
C65 C70 C71 C72 . . . . -152.8(4) ?
C69 C70 C71 C72 . . . . 29.0(6) ?
C76 C71 C72 C73 . . . . 1.3(6) ?
C70 C71 C72 C73 . . . . -177.7(4) ?
C71 C72 C73 C74 . . . . -0.6(7) ?
C72 C73 C74 C75 . . . . -0.7(7) ?
C73 C74 C75 C76 . . . . 1.2(6) ?
C72 C71 C76 C75 . . . . -0.8(6) ?
C70 C71 C76 C75 . . . . 178.3(4) ?
C72 C71 C76 C77 . . . . 174.5(4) ?
C70 C71 C76 C77 . . . . -6.5(6) ?
C74 C75 C76 C71 . . . . -0.5(6) ?
C74 C75 C76 C77 . . . . -175.7(4) ?
C71 C76 C77 C78 . . . . 139.5(4) ?
C75 C76 C77 C78 . . . . -45.4(5) ?
C71 C76 C77 B3 . . . . -32.1(5) ?
C75 C76 C77 B3 . . . . 143.1(4) ?
C65 B3 C77 C78 . . . . -124.4(4) ?
P4 B3 C77 C78 . . . . 109.6(4) ?
Se2 B3 C77 C78 . . . . -2.8(5) ?
C65 B3 C77 C76 . . . . 46.2(4) ?
P4 B3 C77 C76 . . . . -79.8(4) ?
Se2 B3 C77 C76 . . . . 167.8(3) ?
C76 C77 C78 C79 . . . . -18.5(5) ?
B3 C77 C78 C79 . . . . 151.7(4) ?
C76 C77 C78 P3 . . . . 164.2(3) ?
B3 C77 C78 P3 . . . . -25.5(5) ?
C85 P3 C78 C77 . . . . 116.9(3) ?
C91 P3 C78 C77 . . . . -131.8(3) ?
B4 P3 C78 C77 . . . . -5.6(4) ?
C85 P3 C78 C79 . . . . -60.4(3) ?
C91 P3 C78 C79 . . . . 50.8(3) ?
B4 P3 C78 C79 . . . . 177.1(3) ?
C77 C78 C79 C80 . . . . -56.9(5) ?
P3 C78 C79 C80 . . . . 120.5(3) ?
C77 C78 C79 C84 . . . . 119.6(4) ?
P3 C78 C79 C84 . . . . -63.1(5) ?
C84 C79 C80 C81 . . . . -0.8(6) ?
C78 C79 C80 C81 . . . . 175.9(4) ?
C79 C80 C81 C82 . . . . 0.7(6) ?
C80 C81 C82 C83 . . . . 0.2(6) ?
C81 C82 C83 C84 . . . . -0.9(6) ?
C82 C83 C84 C79 . . . . 0.7(6) ?
C80 C79 C84 C83 . . . . 0.1(6) ?
C78 C79 C84 C83 . . . . -176.3(4) ?
C91 P3 C85 C86 . . . . -131.4(3) ?
C78 P3 C85 C86 . . . . -21.9(4) ?
B4 P3 C85 C86 . . . . 102.5(3) ?
C91 P3 C85 C90 . . . . 51.7(4) ?
C78 P3 C85 C90 . . . . 161.1(3) ?
B4 P3 C85 C90 . . . . -74.5(3) ?
C90 C85 C86 C87 . . . . -2.0(6) ?
P3 C85 C86 C87 . . . . -179.0(3) ?
C85 C86 C87 C88 . . . . 0.0(6) ?
C86 C87 C88 C89 . . . . 1.7(7) ?
C87 C88 C89 C90 . . . . -1.4(7) ?
C88 C89 C90 C85 . . . . -0.6(7) ?
C86 C85 C90 C89 . . . . 2.3(6) ?
P3 C85 C90 C89 . . . . 179.3(3) ?
C85 P3 C91 C92 . . . . 9.3(4) ?
C78 P3 C91 C92 . . . . -105.1(4) ?
B4 P3 C91 C92 . . . . 131.0(3) ?
C85 P3 C91 C96 . . . . -176.6(3) ?
C78 P3 C91 C96 . . . . 68.9(3) ?
B4 P3 C91 C96 . . . . -55.0(4) ?
C96 C91 C92 C93 . . . . -0.2(6) ?
P3 C91 C92 C93 . . . . 173.6(3) ?
C91 C92 C93 C94 . . . . 0.2(6) ?
C92 C93 C94 C95 . . . . 1.1(7) ?
C93 C94 C95 C96 . . . . -2.3(7) ?
C94 C95 C96 C91 . . . . 2.2(7) ?
C92 C91 C96 C95 . . . . -0.9(6) ?
P3 C91 C96 C95 . . . . -175.4(3) ?
C109 B4 C97 C98 . . . . 149.6(3) ?
P3 B4 C97 C98 . . . . -82.8(4) ?
Se2 B4 C97 C98 . . . . 20.8(4) ?
C109 B4 C97 C102 . . . . -29.6(5) ?
P3 B4 C97 C102 . . . . 98.0(4) ?
Se2 B4 C97 C102 . . . . -158.4(3) ?
C102 C97 C98 C99 . . . . 1.8(6) ?
B4 C97 C98 C99 . . . . -177.4(4) ?
C97 C98 C99 C100 . . . . -1.0(6) ?
C98 C99 C100 C101 . . . . -0.3(6) ?
C99 C100 C101 C102 . . . . 0.7(6) ?
C98 C97 C102 C101 . . . . -1.4(6) ?
B4 C97 C102 C101 . . . . 177.8(3) ?
C98 C97 C102 C103 . . . . 179.2(3) ?
B4 C97 C102 C103 . . . . -1.6(5) ?
C100 C101 C102 C97 . . . . 0.2(6) ?
C100 C101 C102 C103 . . . . 179.6(4) ?
C97 C102 C103 C104 . . . . -158.3(4) ?
C101 C102 C103 C104 . . . . 22.3(6) ?
C97 C102 C103 C108 . . . . 21.2(5) ?
C101 C102 C103 C108 . . . . -158.2(4) ?
C108 C103 C104 C105 . . . . -0.7(6) ?
C102 C103 C104 C105 . . . . 178.8(4) ?
C103 C104 C105 C106 . . . . -0.2(7) ?
C104 C105 C106 C107 . . . . 0.5(7) ?
C105 C106 C107 C108 . . . . 0.2(7) ?
C104 C103 C108 C107 . . . . 1.3(6) ?
C102 C103 C108 C107 . . . . -178.2(4) ?
C104 C103 C108 C109 . . . . 174.9(4) ?
C102 C103 C108 C109 . . . . -4.6(6) ?
C106 C107 C108 C103 . . . . -1.0(6) ?
C106 C107 C108 C109 . . . . -174.8(4) ?
C103 C108 C109 C110 . . . . 144.3(4) ?
C107 C108 C109 C110 . . . . -42.2(5) ?
C103 C108 C109 B4 . . . . -28.4(5) ?
C107 C108 C109 B4 . . . . 145.1(4) ?
C97 B4 C109 C110 . . . . -129.1(4) ?
P3 B4 C109 C110 . . . . 107.6(4) ?
Se2 B4 C109 C110 . . . . -4.1(5) ?
C97 B4 C109 C108 . . . . 42.8(4) ?
P3 B4 C109 C108 . . . . -80.5(4) ?
Se2 B4 C109 C108 . . . . 167.8(3) ?
C108 C109 C110 C111 . . . . -15.7(6) ?
B4 C109 C110 C111 . . . . 155.8(4) ?
C108 C109 C110 P4 . . . . 167.1(3) ?
B4 C109 C110 P4 . . . . -21.4(6) ?
C117 P4 C110 C109 . . . . 112.5(3) ?
C123 P4 C110 C109 . . . . -135.7(3) ?
B3 P4 C110 C109 . . . . -9.6(4) ?
C117 P4 C110 C111 . . . . -65.0(3) ?
C123 P4 C110 C111 . . . . 46.8(3) ?
B3 P4 C110 C111 . . . . 172.9(3) ?
C109 C110 C111 C112 . . . . -62.6(5) ?
P4 C110 C111 C112 . . . . 114.8(4) ?
C109 C110 C111 C116 . . . . 114.8(5) ?
P4 C110 C111 C116 . . . . -67.9(5) ?
C116 C111 C112 C113 . . . . 1.6(6) ?
C110 C111 C112 C113 . . . . 179.2(4) ?
C111 C112 C113 C114 . . . . -1.1(7) ?
C112 C113 C114 C115 . . . . 0.5(7) ?
C113 C114 C115 C116 . . . . -0.5(8) ?
C114 C115 C116 C111 . . . . 1.0(7) ?
C112 C111 C116 C115 . . . . -1.6(6) ?
C110 C111 C116 C115 . . . . -178.9(4) ?
C123 P4 C117 C118 . . . . -131.7(4) ?
C110 P4 C117 C118 . . . . -21.2(4) ?
B3 P4 C117 C118 . . . . 103.4(4) ?
C123 P4 C117 C122 . . . . 53.4(4) ?
C110 P4 C117 C122 . . . . 164.0(3) ?
B3 P4 C117 C122 . . . . -71.5(4) ?
C122 C117 C118 C119 . . . . -1.6(6) ?
P4 C117 C118 C119 . . . . -176.4(3) ?
C117 C118 C119 C120 . . . . 1.5(7) ?
C118 C119 C120 C121 . . . . -0.8(7) ?
C119 C120 C121 C122 . . . . 0.1(7) ?
C120 C121 C122 C117 . . . . -0.2(7) ?
C118 C117 C122 C121 . . . . 0.9(6) ?
P4 C117 C122 C121 . . . . 175.9(3) ?
C117 P4 C123 C124 . . . . 7.2(4) ?
C110 P4 C123 C124 . . . . -107.8(4) ?
B3 P4 C123 C124 . . . . 127.8(4) ?
C117 P4 C123 C128 . . . . -176.0(3) ?
C110 P4 C123 C128 . . . . 69.1(3) ?
B3 P4 C123 C128 . . . . -55.4(4) ?
C128 C123 C124 C125 . . . . -0.2(6) ?
P4 C123 C124 C125 . . . . 176.6(3) ?
C123 C124 C125 C126 . . . . 0.3(7) ?
C124 C125 C126 C127 . . . . 0.4(7) ?
C125 C126 C127 C128 . . . . -1.2(7) ?
C126 C127 C128 C123 . . . . 1.4(6) ?
C124 C123 C128 C127 . . . . -0.7(6) ?
P4 C123 C128 C127 . . . . -177.7(3) ?
C132 O1 C129 C130 . . . . 12.4(9) ?
C141 O1 C129 C130 . . . . 52.1(10) ?
O1 C129 C130 C131 . . . . -30.5(8) ?
C129 C130 C131 C132 . . . . 35.7(8) ?
C129 C130 C131 C141 . . . . -5.9(11) ?
C129 O1 C132 C131 . . . . 11.3(11) ?
C130 C131 C132 O1 . . . . -30.3(10) ?
C136 O2 C133 C134 . . . . 11.8(5) ?
O2 C133 C134 C135 . . . . -31.4(5) ?
C133 C134 C135 C136 . . . . 37.4(5) ?
C133 O2 C136 C135 . . . . 13.1(5) ?
C134 C135 C136 O2 . . . . -32.1(5) ?
C140 O3 C137 C138 . . . . 34.0(8) ?
O3 C137 C138 C139 . . . . -42.5(7) ?
C137 C138 C139 C140 . . . . 32.0(6) ?
C137 O3 C140 C139 . . . . -11.5(8) ?
C138 C139 C140 O3 . . . . -13.5(7) ?
C130 C131 C141 O1 . . . . 36.3(12) ?
C129 O1 C141 C131 . . . . -54.6(11) ?
