#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:08:38 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302611 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/91/7719112.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_7719112
loop_
_publ_author_name
'Haidar Ahmad, Zainab'
'Cordier, Marie'
'Naoufal, Daoud'
'Darcel, Christophe'
_publ_section_title
;
 Synthesis and characterization of
 closo-decahydrido-decaborate-phosphine mediated by palladium(0)
 complexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12135
_journal_page_last               12140
_journal_paper_doi               10.1039/d5dt01302j
_journal_volume                  54
_journal_year                    2025
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C18 H21 B10 Cl3 P, C16 H36 N'
_chemical_formula_sum            'C34 H57 B10 Cl3 N P'
_chemical_formula_weight         725.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.015(6)
_cell_angle_beta                 101.885(6)
_cell_angle_gamma                90.362(7)
_cell_formula_units_Z            4
_cell_length_a                   10.3000(15)
_cell_length_b                   17.292(3)
_cell_length_c                   23.231(4)
_cell_measurement_reflns_used    9149
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.6408
_cell_measurement_theta_min      2.3557
_cell_measurement_wavelength     0.710730
_cell_volume                     4048.8(12)
_computing_molecular_graphics
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2023)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0012029
_diffrn_orient_matrix_UB_12      -0.0128295
_diffrn_orient_matrix_UB_13      -0.0420833
_diffrn_orient_matrix_UB_21      -0.0435220
_diffrn_orient_matrix_UB_22      -0.0505781
_diffrn_orient_matrix_UB_23      0.0123200
_diffrn_orient_matrix_UB_31      -0.0891534
_diffrn_orient_matrix_UB_32      0.0249362
_diffrn_orient_matrix_UB_33      0.0035000
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.035
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         15358
_refine_ls_number_restraints     538
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0722
_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)+11.9562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                13077
_reflns_number_total             15358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt01302j2.cif
_cod_data_source_block           ZH216
_cod_depositor_comments
'Adding full bibliography for 7719107--7719112.cif.'
_cod_database_code               7719112
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.32243(17) 0.51169(10) 0.97765(8) 0.0510(4) Uani 1 1 d . . . . .
Cl2 Cl 0.63834(16) 1.08612(9) 0.96169(8) 0.0467(4) Uani 1 1 d . . . . .
Cl3 Cl 1.08427(14) 0.81460(11) 1.07010(7) 0.0430(4) Uani 1 1 d . . . . .
P1 P 0.59283(12) 0.77172(8) 0.93262(5) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.4379(5) 0.7259(3) 0.9426(2) 0.0247(11) Uani 1 1 d . . . . .
C2 C 0.4393(5) 0.6466(3) 0.9542(2) 0.0275(11) Uani 1 1 d . . . . .
H2 H 0.519167 0.618140 0.957629 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3221(6) 0.6094(4) 0.9607(2) 0.0338(13) Uani 1 1 d . . . . .
C4 C 0.2051(5) 0.6488(4) 0.9541(3) 0.0364(14) Uani 1 1 d . . . . .
H4 H 0.125590 0.623057 0.958097 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2056(6) 0.7265(4) 0.9416(3) 0.0403(14) Uani 1 1 d . . . . .
H5 H 0.124560 0.754159 0.936356 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3212(5) 0.7663(4) 0.9365(2) 0.0309(12) Uani 1 1 d . . . . .
H6 H 0.319193 0.820323 0.928836 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6969(5) 0.7811(3) 1.0050(2) 0.0238(10) Uani 1 1 d . . . . .
C8 C 0.8336(5) 0.7882(3) 1.0096(2) 0.0250(11) Uani 1 1 d . . . . .
H8 H 0.871319 0.783010 0.975781 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9140(5) 0.8031(3) 1.0645(2) 0.0284(11) Uani 1 1 d . . . . .
C10 C 0.8612(5) 0.8099(3) 1.1143(2) 0.0328(12) Uani 1 1 d . . . . .
H10 H 0.916850 0.821234 1.151337 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7254(6) 0.7998(4) 1.1095(2) 0.0356(13) Uani 1 1 d . . . . .
H11 H 0.688495 0.801855 1.143665 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6439(5) 0.7869(3) 1.0552(2) 0.0301(12) Uani 1 1 d . . . . .
H12 H 0.550851 0.781902 1.052114 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5513(5) 0.8693(3) 0.9083(2) 0.0258(11) Uani 1 1 d . . . . .
C14 C 0.6032(5) 0.9335(3) 0.9420(2) 0.0271(11) Uani 1 1 d . . . . .
H14 H 0.660953 0.927031 0.979239 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5686(5) 1.0073(3) 0.9200(3) 0.0319(12) Uani 1 1 d . . . . .
C16 C 0.4835(6) 1.0179(4) 0.8667(3) 0.0394(14) Uani 1 1 d . . . . .
H16 H 0.460613 1.068672 0.852706 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4314(7) 0.9542(4) 0.8337(3) 0.0420(15) Uani 1 1 d . . . . .
H17 H 0.371903 0.961023 0.796937 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4660(5) 0.8804(4) 0.8542(2) 0.0335(13) Uani 1 1 d . . . . .
H18 H 0.431167 0.836815 0.831065 0.040 Uiso 1 1 calc R U . . .
B1 B 0.6697(5) 0.7173(3) 0.8794(2) 0.0228(12) Uani 1 1 d . . . . .
B2 B 0.6013(6) 0.6413(4) 0.8384(3) 0.0275(13) Uani 1 1 d . . . . .
H2B H 0.503028 0.618041 0.844204 0.033 Uiso 1 1 d R U . . .
B3 B 0.6460(6) 0.7332(4) 0.8057(3) 0.0275(13) Uani 1 1 d . . . . .
H3B H 0.583338 0.782849 0.785763 0.033 Uiso 1 1 d R U . . .
B4 B 0.8111(5) 0.7310(4) 0.8548(3) 0.0249(12) Uani 1 1 d . . . . .
H4B H 0.880421 0.778982 0.873788 0.030 Uiso 1 1 d R U . . .
B5 B 0.7657(6) 0.6392(4) 0.8877(3) 0.0298(13) Uani 1 1 d . . . . .
H5B H 0.799084 0.613980 0.932692 0.036 Uiso 1 1 d R U . . .
B6 B 0.7257(7) 0.5772(4) 0.8232(3) 0.0342(14) Uani 1 1 d . . . . .
H6B H 0.714341 0.513277 0.828573 0.041 Uiso 1 1 d R U . . .
B7 B 0.6427(6) 0.6435(4) 0.7669(3) 0.0349(15) Uani 1 1 d . . . . .
H7B H 0.563181 0.632974 0.726882 0.042 Uiso 1 1 d R U . . .
B8 B 0.7907(6) 0.7062(4) 0.7778(3) 0.0303(14) Uani 1 1 d . . . . .
H8B H 0.830841 0.745302 0.747183 0.036 Uiso 1 1 d R U . . .
B9 B 0.8736(6) 0.6394(4) 0.8350(3) 0.0296(13) Uani 1 1 d . . . . .
H9B H 0.981224 0.625477 0.850188 0.036 Uiso 1 1 d R U . . .
B10 B 0.7952(6) 0.6091(4) 0.7676(3) 0.0346(15) Uani 1 1 d . . . . .
H10B H 0.833374 0.575591 0.733318 0.042 Uiso 1 1 d R U . . .
Cl4 Cl 0.32132(18) 0.97657(11) 0.48412(8) 0.0547(5) Uani 1 1 d . . . . .
Cl5 Cl 0.65213(18) 0.41402(9) 0.46543(8) 0.0520(4) Uani 1 1 d . . . . .
Cl6 Cl 1.07597(14) 0.69504(12) 0.57431(7) 0.0524(5) Uani 1 1 d . . . . .
P2 P 0.58918(13) 0.72682(8) 0.43353(5) 0.0232(3) Uani 1 1 d . . . . .
C19 C 0.4343(5) 0.7687(3) 0.4421(2) 0.0296(12) Uani 1 1 d . . . . .
C20 C 0.4374(5) 0.8468(3) 0.4578(2) 0.0304(12) Uani 1 1 d . . . . .
H20 H 0.517925 0.875602 0.465091 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3179(6) 0.8805(4) 0.4625(2) 0.0385(14) Uani 1 1 d . . . . .
C22 C 0.2008(6) 0.8409(4) 0.4514(3) 0.0436(16) Uani 1 1 d . . . . .
H22 H 0.120951 0.866567 0.453935 0.052 Uiso 1 1 calc R U . . .
C23 C 0.1975(6) 0.7633(5) 0.4364(3) 0.0447(16) Uani 1 1 d . . . . .
H23 H 0.115997 0.735376 0.428913 0.054 Uiso 1 1 calc R U . . .
C24 C 0.3139(6) 0.7273(4) 0.4324(2) 0.0363(13) Uani 1 1 d . . . . .
H24 H 0.313038 0.673760 0.423041 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5507(5) 0.6275(3) 0.4105(2) 0.0256(11) Uani 1 1 d . . . . .
C26 C 0.6063(6) 0.5662(3) 0.4449(2) 0.0300(12) Uani 1 1 d . . . . .
H26 H 0.662518 0.574969 0.482222 0.036 Uiso 1 1 calc R U . . .
C27 C 0.5784(6) 0.4917(4) 0.4238(3) 0.0364(13) Uani 1 1 d . . . . .
C28 C 0.4943(7) 0.4771(4) 0.3708(3) 0.0468(17) Uani 1 1 d . . . . .
H28 H 0.474704 0.425404 0.357766 0.056 Uiso 1 1 calc R U . . .
C29 C 0.4392(7) 0.5383(4) 0.3369(3) 0.0446(16) Uani 1 1 d . . . . .
H29 H 0.381399 0.528715 0.300056 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4667(6) 0.6138(4) 0.3556(2) 0.0362(13) Uani 1 1 d . . . . .
H30 H 0.429166 0.655813 0.331655 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6923(5) 0.7215(3) 0.5066(2) 0.0229(10) Uani 1 1 d . . . . .
C32 C 0.8286(5) 0.7154(3) 0.5123(2) 0.0291(12) Uani 1 1 d . . . . .
H32 H 0.868011 0.718978 0.478801 0.035 Uiso 1 1 calc R U . . .
C33 C 0.9049(5) 0.7040(3) 0.5672(2) 0.0314(12) Uani 1 1 d . . . . .
C34 C 0.8516(6) 0.6993(4) 0.6170(2) 0.0333(13) Uani 1 1 d . . . . .
H34 H 0.907463 0.691946 0.654532 0.040 Uiso 1 1 calc R U . . .
C35 C 0.7167(5) 0.7054(4) 0.6114(2) 0.0317(12) Uani 1 1 d . . . . .
H35 H 0.678718 0.701885 0.645272 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6356(5) 0.7168(3) 0.5564(2) 0.0282(11) Uani 1 1 d . . . . .
H36 H 0.542354 0.721427 0.552552 0.034 Uiso 1 1 calc R U . . .
B11 B 0.6651(5) 0.7821(4) 0.3793(2) 0.0236(12) Uani 1 1 d . . . . .
B12 B 0.6567(6) 0.7612(4) 0.3079(2) 0.0262(12) Uani 1 1 d . . . . .
H12B H 0.607630 0.705728 0.289936 0.031 Uiso 1 1 d R U . . .
B13 B 0.5887(6) 0.8499(4) 0.3320(3) 0.0275(13) Uani 1 1 d . . . . .
H13B H 0.484448 0.866043 0.333678 0.033 Uiso 1 1 d R U . . .
B14 B 0.7464(6) 0.8684(4) 0.3847(3) 0.0309(13) Uani 1 1 d . . . . .
H14B H 0.768579 0.898519 0.428368 0.037 Uiso 1 1 d R U . . .
B15 B 0.8145(6) 0.7797(4) 0.3599(3) 0.0307(13) Uani 1 1 d . . . . .
H15B H 0.891786 0.739057 0.383473 0.037 Uiso 1 1 d R U . . .
B16 B 0.6403(6) 0.8475(4) 0.2630(3) 0.0305(13) Uani 1 1 d . . . . .
H16B H 0.564504 0.849236 0.220902 0.037 Uiso 1 1 d R U . . .
B17 B 0.7027(7) 0.9234(4) 0.3165(3) 0.0367(15) Uani 1 1 d . . . . .
H17B H 0.677345 0.986240 0.317479 0.044 Uiso 1 1 d R U . . .
B18 B 0.8614(7) 0.8736(4) 0.3365(3) 0.0337(14) Uani 1 1 d . . . . .
H18B H 0.964048 0.896440 0.353731 0.040 Uiso 1 1 d R U . . .
B19 B 0.7995(6) 0.7982(4) 0.2821(3) 0.0314(14) Uani 1 1 d . . . . .
H19B H 0.852217 0.760402 0.255230 0.038 Uiso 1 1 d R U . . .
B20 B 0.7880(7) 0.8940(4) 0.2656(3) 0.0317(14) Uani 1 1 d . . . . .
H20B H 0.825692 0.927815 0.231212 0.038 Uiso 1 1 d R U . . .
N1 N 0.2073(4) 0.0215(3) 0.27562(19) 0.0273(9) Uani 1 1 d . . . . .
C37 C 0.1624(5) -0.0627(3) 0.2804(2) 0.0339(12) Uani 1 1 d . . . . .
H37A H 0.184582 -0.078149 0.322315 0.041 Uiso 1 1 calc R U . . .
H37B H 0.064605 -0.065193 0.267615 0.041 Uiso 1 1 calc R U . . .
C38 C 0.2220(5) -0.1205(3) 0.2452(2) 0.0354(12) Uani 1 1 d . . . . .
H38A H 0.318821 -0.111356 0.250729 0.042 Uiso 1 1 calc R U . . .
H38B H 0.182120 -0.114885 0.202851 0.042 Uiso 1 1 calc R U . . .
C39 C 0.1952(6) -0.2019(4) 0.2661(3) 0.0447(14) Uani 1 1 d . . . . .
H39A H 0.232609 -0.206036 0.308765 0.054 Uiso 1 1 calc R U . . .
H39B H 0.098182 -0.210407 0.259942 0.054 Uiso 1 1 calc R U . . .
C40 C 0.2542(6) -0.2636(3) 0.2342(3) 0.0507(15) Uani 1 1 d . . . . .
H40A H 0.230758 -0.314562 0.247625 0.076 Uiso 1 1 calc R U . . .
H40B H 0.350933 -0.257656 0.242438 0.076 Uiso 1 1 calc R U . . .
H40C H 0.219415 -0.258854 0.191836 0.076 Uiso 1 1 calc R U . . .
C41 C 0.2095(5) 0.0447(3) 0.2131(2) 0.0308(11) Uani 1 1 d . . . . .
H41A H 0.273109 0.011413 0.198080 0.037 Uiso 1 1 calc R U . . .
H41B H 0.241551 0.098754 0.212930 0.037 Uiso 1 1 calc R U . . .
C42 C 0.0748(5) 0.0382(4) 0.1720(2) 0.0364(12) Uani 1 1 d . . . . .
H42A H 0.017488 0.080749 0.180267 0.044 Uiso 1 1 calc R U . . .
H42B H 0.032274 -0.011361 0.179180 0.044 Uiso 1 1 calc R U . . .
C43 C 0.0869(5) 0.0420(4) 0.1078(2) 0.0367(12) Uani 1 1 d . . . . .
H43A H 0.134541 -0.004240 0.098153 0.044 Uiso 1 1 calc R U . . .
H43B H 0.139530 0.088266 0.101745 0.044 Uiso 1 1 calc R U . . .
C44 C -0.0496(6) 0.0457(4) 0.0666(2) 0.0504(15) Uani 1 1 d . . . . .
H44A H -0.038520 0.048532 0.025750 0.076 Uiso 1 1 calc R U . . .
H44B H -0.096536 0.091704 0.075856 0.076 Uiso 1 1 calc R U . . .
H44C H -0.100965 -0.000697 0.071823 0.076 Uiso 1 1 calc R U . . .
C45 C 0.3454(5) 0.0307(3) 0.3142(2) 0.0337(11) Uani 1 1 d . . . . .
H45A H 0.339950 0.017152 0.355017 0.040 Uiso 1 1 calc R U . . .
H45B H 0.404277 -0.007617 0.301019 0.040 Uiso 1 1 calc R U . . .
C46 C 0.4110(5) 0.1097(3) 0.3152(2) 0.0324(12) Uani 1 1 d . . . . .
H46A H 0.452100 0.115462 0.280466 0.039 Uiso 1 1 calc R U . . .
H46B H 0.343590 0.150640 0.313579 0.039 Uiso 1 1 calc R U . . .
C47 C 0.5162(5) 0.1183(3) 0.3710(2) 0.0393(12) Uani 1 1 d . . . . .
H47A H 0.571514 0.071172 0.376959 0.047 Uiso 1 1 calc R U . . .
H47B H 0.472845 0.123602 0.405077 0.047 Uiso 1 1 calc R U . . .
C48 C 0.6060(6) 0.1900(4) 0.3679(3) 0.0515(17) Uani 1 1 d . . . . .
H48A H 0.661775 0.199835 0.406807 0.077 Uiso 1 1 calc R U . . .
H48B H 0.550422 0.235186 0.355385 0.077 Uiso 1 1 calc R U . . .
H48C H 0.662549 0.180223 0.339552 0.077 Uiso 1 1 calc R U . . .
C49 C 0.1076(5) 0.0725(3) 0.2974(2) 0.0343(12) Uani 1 1 d . . . . .
H49A H 0.017931 0.060409 0.274166 0.041 Uiso 1 1 calc R U . . .
H49B H 0.127421 0.127135 0.289481 0.041 Uiso 1 1 calc R U . . .
C50 C 0.1044(5) 0.0649(3) 0.3625(2) 0.0353(12) Uani 1 1 d . . . . .
H50A H 0.112155 0.009737 0.374111 0.042 Uiso 1 1 calc R U . . .
H50B H 0.180412 0.093378 0.386398 0.042 Uiso 1 1 calc R U . . .
C51 C -0.0236(6) 0.0970(4) 0.3739(3) 0.0423(14) Uani 1 1 d . . . . .
H51A H -0.099157 0.070943 0.347654 0.051 Uiso 1 1 calc R U . . .
H51B H -0.028090 0.152839 0.364505 0.051 Uiso 1 1 calc R U . . .
C52 C -0.0358(8) 0.0857(5) 0.4375(3) 0.0575(19) Uani 1 1 d . . . . .
H52A H -0.122206 0.104633 0.442655 0.086 Uiso 1 1 calc R U . . .
H52B H 0.035041 0.114641 0.463503 0.086 Uiso 1 1 calc R U . . .
H52C H -0.028112 0.030618 0.447449 0.086 Uiso 1 1 calc R U . . .
N2A N 0.1919(8) 0.4767(5) 0.7709(3) 0.0338(8) Uani 0.811(4) 1 d D U P A 1
C53A C 0.3010(6) 0.4175(4) 0.7769(3) 0.0329(9) Uani 0.811(4) 1 d D U P A 1
H53A H 0.347836 0.424480 0.744112 0.040 Uiso 0.811(4) 1 calc R U P A 1
H53B H 0.260215 0.365269 0.773013 0.040 Uiso 0.811(4) 1 calc R U P A 1
C54A C 0.4022(6) 0.4215(4) 0.8346(3) 0.0339(11) Uani 0.811(4) 1 d D U P A 1
H54A H 0.358402 0.412248 0.868143 0.041 Uiso 0.811(4) 1 calc R U P A 1
H54B H 0.444989 0.473187 0.839484 0.041 Uiso 0.811(4) 1 calc R U P A 1
C55A C 0.5062(7) 0.3589(4) 0.8326(4) 0.0360(13) Uani 0.811(4) 1 d D U P A 1
H55A H 0.462311 0.307704 0.825218 0.043 Uiso 0.811(4) 1 calc R U P A 1
H55B H 0.553068 0.369894 0.800288 0.043 Uiso 0.811(4) 1 calc R U P A 1
C56A C 0.6053(7) 0.3582(5) 0.8914(3) 0.0382(14) Uani 0.811(4) 1 d D U P A 1
H56A H 0.677114 0.322096 0.889246 0.057 Uiso 0.811(4) 1 calc R U P A 1
H56B H 0.560040 0.341734 0.922629 0.057 Uiso 0.811(4) 1 calc R U P A 1
H56C H 0.642245 0.410237 0.900197 0.057 Uiso 0.811(4) 1 calc R U P A 1
C57A C 0.2562(6) 0.5575(4) 0.7698(3) 0.0321(9) Uani 0.811(4) 1 d D U P A 1
H57A H 0.313932 0.567171 0.808808 0.039 Uiso 0.811(4) 1 calc R U P A 1
H57B H 0.314024 0.556448 0.740622 0.039 Uiso 0.811(4) 1 calc R U P A 1
C58A C 0.1640(6) 0.6239(4) 0.7555(3) 0.0337(10) Uani 0.811(4) 1 d D U P A 1
H58A H 0.093087 0.619464 0.778377 0.040 Uiso 0.811(4) 1 calc R U P A 1
H58B H 0.121783 0.622338 0.713215 0.040 Uiso 0.811(4) 1 calc R U P A 1
C59A C 0.2367(7) 0.7010(5) 0.7697(4) 0.0390(14) Uani 0.811(4) 1 d D U P A 1
H59A H 0.285715 0.699975 0.811112 0.047 Uiso 0.811(4) 1 calc R U P A 1
H59B H 0.302726 0.706641 0.744449 0.047 Uiso 0.811(4) 1 calc R U P A 1
C60A C 0.1492(10) 0.7690(6) 0.7613(4) 0.0449(19) Uani 0.811(4) 1 d D U P A 1
H60A H 0.202426 0.815973 0.772005 0.067 Uiso 0.811(4) 1 calc R U P A 1
H60B H 0.083708 0.764189 0.786306 0.067 Uiso 0.811(4) 1 calc R U P A 1
H60C H 0.103360 0.772015 0.719987 0.067 Uiso 0.811(4) 1 calc R U P A 1
C61A C 0.0915(6) 0.4615(4) 0.7137(3) 0.0407(10) Uani 0.811(4) 1 d D U P A 1
H61A H 0.055011 0.408669 0.715644 0.049 Uiso 0.811(4) 1 calc R U P A 1
H61B H 0.017237 0.498050 0.711746 0.049 Uiso 0.811(4) 1 calc R U P A 1
C62A C 0.1408(8) 0.4681(5) 0.6573(3) 0.0509(12) Uani 0.811(4) 1 d D U P A 1
H62A H 0.216155 0.432522 0.658454 0.061 Uiso 0.811(4) 1 calc R U P A 1
H62B H 0.172963 0.521523 0.653214 0.061 Uiso 0.811(4) 1 calc R U P A 1
C63A C 0.0303(10) 0.4484(6) 0.6043(4) 0.0622(15) Uani 0.811(4) 1 d D U P A 1
H63A H 0.070914 0.448962 0.569211 0.075 Uiso 0.811(4) 1 calc R U P A 1
H63B H 0.002915 0.394297 0.609518 0.075 Uiso 0.811(4) 1 calc R U P A 1
C64A C -0.0763(11) 0.4884(7) 0.5914(5) 0.088(2) Uani 0.811(4) 1 d D U P A 1
H64A H -0.117736 0.480523 0.549929 0.132 Uiso 0.811(4) 1 calc R U P A 1
H64B H -0.054601 0.543319 0.598449 0.132 Uiso 0.811(4) 1 calc R U P A 1
H64C H -0.137896 0.471915 0.616121 0.132 Uiso 0.811(4) 1 calc R U P A 1
C65A C 0.1191(6) 0.4732(4) 0.8213(3) 0.0358(10) Uani 0.811(4) 1 d D U P A 1
H65A H 0.042661 0.508756 0.812415 0.043 Uiso 0.811(4) 1 calc R U P A 1
H65B H 0.179460 0.492682 0.857225 0.043 Uiso 0.811(4) 1 calc R U P A 1
C66A C 0.0678(7) 0.3928(4) 0.8347(3) 0.0429(11) Uani 0.811(4) 1 d D U P A 1
H66A H 0.035600 0.364980 0.797160 0.051 Uiso 0.811(4) 1 calc R U P A 1
H66B H 0.142281 0.362922 0.857825 0.051 Uiso 0.811(4) 1 calc R U P A 1
C67A C -0.0406(8) 0.3959(5) 0.8676(4) 0.0442(13) Uani 0.811(4) 1 d D U P A 1
H67A H -0.063216 0.342081 0.876438 0.053 Uiso 0.811(4) 1 calc R U P A 1
H67B H -0.119441 0.417735 0.841072 0.053 Uiso 0.811(4) 1 calc R U P A 1
C68A C -0.0182(9) 0.4409(6) 0.9243(4) 0.0545(18) Uani 0.811(4) 1 d D U P A 1
H68A H -0.100554 0.442052 0.939116 0.082 Uiso 0.811(4) 1 calc R U P A 1
H68B H 0.009048 0.493903 0.917220 0.082 Uiso 0.811(4) 1 calc R U P A 1
H68C H 0.051576 0.416130 0.953335 0.082 Uiso 0.811(4) 1 calc R U P A 1
N2B N 0.202(3) 0.4834(18) 0.7717(13) 0.0354(10) Uani 0.189(4) 1 d D U P A 2
C53B C 0.338(2) 0.4722(16) 0.8114(13) 0.0340(12) Uani 0.189(4) 1 d D U P A 2
H53C H 0.403862 0.497527 0.791975 0.041 Uiso 0.189(4) 1 calc R U P A 2
H53D H 0.338526 0.500885 0.848308 0.041 Uiso 0.189(4) 1 calc R U P A 2
C54B C 0.385(3) 0.3935(17) 0.8275(16) 0.0347(14) Uani 0.189(4) 1 d D U P A 2
H54C H 0.341613 0.358191 0.795690 0.042 Uiso 0.189(4) 1 calc R U P A 2
H54D H 0.353021 0.378664 0.863370 0.042 Uiso 0.189(4) 1 calc R U P A 2
C55B C 0.529(3) 0.3782(19) 0.8387(17) 0.0358(16) Uani 0.189(4) 1 d D U P A 2
H55C H 0.551067 0.365202 0.800351 0.043 Uiso 0.189(4) 1 calc R U P A 2
H55D H 0.574758 0.427714 0.851633 0.043 Uiso 0.189(4) 1 calc R U P A 2
C56B C 0.590(3) 0.319(2) 0.8807(15) 0.040(3) Uani 0.189(4) 1 d D U P A 2
H56D H 0.686538 0.318601 0.882964 0.060 Uiso 0.189(4) 1 calc R U P A 2
H56E H 0.553249 0.267985 0.867599 0.060 Uiso 0.189(4) 1 calc R U P A 2
H56F H 0.572588 0.330277 0.919679 0.060 Uiso 0.189(4) 1 calc R U P A 2
C57B C 0.174(3) 0.5730(15) 0.7736(13) 0.0344(13) Uani 0.189(4) 1 d D U P A 2
H57C H 0.078459 0.581536 0.756486 0.041 Uiso 0.189(4) 1 calc R U P A 2
H57D H 0.189535 0.589546 0.815267 0.041 Uiso 0.189(4) 1 calc R U P A 2
C58B C 0.253(3) 0.6228(15) 0.7425(13) 0.0357(14) Uani 0.189(4) 1 d D U P A 2
H58C H 0.207516 0.625453 0.700624 0.043 Uiso 0.189(4) 1 calc R U P A 2
H58D H 0.339887 0.598224 0.744309 0.043 Uiso 0.189(4) 1 calc R U P A 2
C59B C 0.276(3) 0.7045(17) 0.7661(18) 0.0371(16) Uani 0.189(4) 1 d D U P A 2
H59C H 0.295459 0.702183 0.809588 0.044 Uiso 0.189(4) 1 calc R U P A 2
H59D H 0.355532 0.725588 0.753910 0.044 Uiso 0.189(4) 1 calc R U P A 2
C60B C 0.165(4) 0.759(3) 0.747(2) 0.041(3) Uani 0.189(4) 1 d D U P A 2
H60D H 0.182682 0.806959 0.770180 0.062 Uiso 0.189(4) 1 calc R U P A 2
H60E H 0.082117 0.735720 0.753238 0.062 Uiso 0.189(4) 1 calc R U P A 2
H60F H 0.157018 0.771143 0.705263 0.062 Uiso 0.189(4) 1 calc R U P A 2
C61B C 0.203(3) 0.460(2) 0.7101(11) 0.0407(12) Uani 0.189(4) 1 d D U P A 2
H61C H 0.238378 0.407156 0.710903 0.049 Uiso 0.189(4) 1 calc R U P A 2
H61D H 0.265947 0.494727 0.695403 0.049 Uiso 0.189(4) 1 calc R U P A 2
C62B C 0.074(3) 0.462(2) 0.6668(12) 0.0499(15) Uani 0.189(4) 1 d D U P A 2
H62C H 0.029031 0.511580 0.670063 0.060 Uiso 0.189(4) 1 calc R U P A 2
H62D H 0.015970 0.419562 0.675579 0.060 Uiso 0.189(4) 1 calc R U P A 2
C63B C 0.098(4) 0.452(3) 0.6036(13) 0.0565(17) Uani 0.189(4) 1 d D U P A 2
H63C H 0.174784 0.486873 0.603137 0.068 Uiso 0.189(4) 1 calc R U P A 2
H63D H 0.134034 0.399137 0.603846 0.068 Uiso 0.189(4) 1 calc R U P A 2
C64B C 0.027(4) 0.459(2) 0.5506(14) 0.063(3) Uani 0.189(4) 1 d D U P A 2
H64D H 0.050675 0.417937 0.525544 0.095 Uiso 0.189(4) 1 calc R U P A 2
H64E H 0.043932 0.509475 0.534526 0.095 Uiso 0.189(4) 1 calc R U P A 2
H64F H -0.067284 0.454305 0.551866 0.095 Uiso 0.189(4) 1 calc R U P A 2
C65B C 0.102(3) 0.4408(19) 0.7975(12) 0.0385(12) Uani 0.189(4) 1 d D U P A 2
H65C H 0.113672 0.385061 0.790328 0.046 Uiso 0.189(4) 1 calc R U P A 2
H65D H 0.013678 0.455345 0.774890 0.046 Uiso 0.189(4) 1 calc R U P A 2
C66B C 0.101(3) 0.4502(19) 0.8614(12) 0.0414(14) Uani 0.189(4) 1 d D U P A 2
H66C H 0.193731 0.457517 0.882329 0.050 Uiso 0.189(4) 1 calc R U P A 2
H66D H 0.054290 0.499377 0.865356 0.050 Uiso 0.189(4) 1 calc R U P A 2
C67B C 0.041(3) 0.3909(17) 0.8945(13) 0.0449(16) Uani 0.189(4) 1 d D U P A 2
H67C H -0.021483 0.360628 0.864843 0.054 Uiso 0.189(4) 1 calc R U P A 2
H67D H 0.114184 0.355309 0.911476 0.054 Uiso 0.189(4) 1 calc R U P A 2
C68B C -0.025(4) 0.407(2) 0.9394(16) 0.050(3) Uani 0.189(4) 1 d D U P A 2
H68D H -0.072287 0.360720 0.948239 0.075 Uiso 0.189(4) 1 calc R U P A 2
H68E H -0.088391 0.448825 0.927040 0.075 Uiso 0.189(4) 1 calc R U P A 2
H68F H 0.039420 0.423202 0.974663 0.075 Uiso 0.189(4) 1 calc R U P 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 P1 C7 105.6(2) . . ?
C13 P1 C1 106.4(2) . . ?
C7 P1 C1 106.5(2) . . ?
C13 P1 B1 112.0(3) . . ?
C7 P1 B1 114.2(2) . . ?
C1 P1 B1 111.6(2) . . ?
C6 C1 C2 119.9(5) . . ?
C6 C1 P1 122.2(4) . . ?
C2 C1 P1 117.9(4) . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 Cl1 118.4(5) . . ?
C2 C3 Cl1 120.3(5) . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 122.3(5) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C5 118.8(6) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C12 C7 C8 119.7(5) . . ?
C12 C7 P1 121.8(4) . . ?
C8 C7 P1 118.3(4) . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 Cl3 119.4(4) . . ?
C8 C9 Cl3 119.2(4) . . ?
C9 C10 C11 119.0(5) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 120.5(5) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C18 C13 C14 119.4(5) . . ?
C18 C13 P1 118.7(4) . . ?
C14 C13 P1 121.8(4) . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 Cl2 120.6(5) . . ?
C14 C15 Cl2 117.8(4) . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 120.8(6) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
B5 B1 B4 67.5(4) . . ?
B5 B1 B2 66.6(4) . . ?
B4 B1 B2 101.8(4) . . ?
B5 B1 B3 102.0(4) . . ?
B4 B1 B3 65.9(4) . . ?
B2 B1 B3 66.5(4) . . ?
B5 B1 P1 131.4(4) . . ?
B4 B1 P1 132.3(4) . . ?
B2 B1 P1 125.8(4) . . ?
B3 B1 P1 126.4(4) . . ?
B1 B2 B6 111.3(4) . . ?
B1 B2 B7 110.8(5) . . ?
B6 B2 B7 60.9(4) . . ?
B1 B2 B5 56.2(3) . . ?
B6 B2 B5 60.1(3) . . ?
B7 B2 B5 102.3(4) . . ?
B1 B2 B3 57.1(3) . . ?
B6 B2 B3 101.8(4) . . ?
B7 B2 B3 58.6(4) . . ?
B5 B2 B3 90.1(4) . . ?
B1 B2 H2B 119.3 . . ?
B6 B2 H2B 120.3 . . ?
B7 B2 H2B 120.7 . . ?
B5 B2 H2B 130.9 . . ?
B3 B2 H2B 131.1 . . ?
B1 B3 B7 110.5(5) . . ?
B1 B3 B8 111.1(4) . . ?
B7 B3 B8 61.5(4) . . ?
B1 B3 B4 56.7(3) . . ?
B7 B3 B4 102.0(4) . . ?
B8 B3 B4 59.4(3) . . ?
B1 B3 B2 56.4(3) . . ?
B7 B3 B2 59.1(4) . . ?
B8 B3 B2 102.4(4) . . ?
B4 B3 B2 90.0(4) . . ?
B1 B3 H3B 119.6 . . ?
B7 B3 H3B 120.6 . . ?
B8 B3 H3B 120.2 . . ?
B4 B3 H3B 131.0 . . ?
B2 B3 H3B 131.1 . . ?
B1 B4 B9 110.1(4) . . ?
B1 B4 B8 111.8(4) . . ?
B9 B4 B8 61.0(3) . . ?
B1 B4 B3 57.4(3) . . ?
B9 B4 B3 101.4(4) . . ?
B8 B4 B3 59.3(3) . . ?
B1 B4 B5 55.8(3) . . ?
B9 B4 B5 59.3(3) . . ?
B8 B4 B5 102.5(4) . . ?
B3 B4 B5 89.9(4) . . ?
B1 B4 H4B 119.4 . . ?
B9 B4 H4B 121.0 . . ?
B8 B4 H4B 119.9 . . ?
B3 B4 H4B 131.1 . . ?
B5 B4 H4B 131.2 . . ?
B1 B5 B9 110.7(4) . . ?
B1 B5 B6 110.8(4) . . ?
B9 B5 B6 60.6(4) . . ?
B1 B5 B2 57.2(3) . . ?
B9 B5 B2 101.2(4) . . ?
B6 B5 B2 58.6(3) . . ?
B1 B5 B4 56.8(3) . . ?
B9 B5 B4 58.9(3) . . ?
B6 B5 B4 101.3(4) . . ?
B2 B5 B4 90.0(4) . . ?
B1 B5 H5B 119.2 . . ?
B9 B5 H5B 121.0 . . ?
B6 B5 H5B 120.9 . . ?
B2 B5 H5B 131.1 . . ?
B4 B5 H5B 131.4 . . ?
B10 B6 B2 112.5(5) . . ?
B10 B6 B5 112.3(5) . . ?
B2 B6 B5 61.3(3) . . ?
B10 B6 B7 57.1(4) . . ?
B2 B6 B7 59.8(3) . . ?
B5 B6 B7 102.3(4) . . ?
B10 B6 B9 57.1(4) . . ?
B2 B6 B9 102.3(4) . . ?
B5 B6 B9 59.6(3) . . ?
B7 B6 B9 89.5(4) . . ?
B10 B6 H6B 118.3 . . ?
B2 B6 H6B 119.9 . . ?
B5 B6 H6B 119.9 . . ?
B7 B6 H6B 131.4 . . ?
B9 B6 H6B 131.2 . . ?
B10 B7 B3 112.8(5) . . ?
B10 B7 B2 112.6(5) . . ?
B3 B7 B2 62.3(3) . . ?
B10 B7 B6 57.7(4) . . ?
B3 B7 B6 103.3(4) . . ?
B2 B7 B6 59.3(4) . . ?
B10 B7 B8 57.5(4) . . ?
B3 B7 B8 59.7(3) . . ?
B2 B7 B8 103.4(4) . . ?
B6 B7 B8 91.0(4) . . ?
B10 B7 H7B 118.2 . . ?
B3 B7 H7B 119.4 . . ?
B2 B7 H7B 119.4 . . ?
B6 B7 H7B 130.6 . . ?
B8 B7 H7B 130.6 . . ?
B10 B8 B3 111.1(5) . . ?
B10 B8 B4 111.9(5) . . ?
B3 B8 B4 61.3(3) . . ?
B10 B8 B9 57.0(4) . . ?
B3 B8 B9 101.6(4) . . ?
B4 B8 B9 59.5(3) . . ?
B10 B8 B7 56.6(4) . . ?
B3 B8 B7 58.8(3) . . ?
B4 B8 B7 101.5(4) . . ?
B9 B8 B7 88.8(4) . . ?
B10 B8 H8B 118.8 . . ?
B3 B8 H8B 120.6 . . ?
B4 B8 H8B 120.2 . . ?
B9 B8 H8B 131.5 . . ?
B7 B8 H8B 131.9 . . ?
B10 B9 B4 112.2(4) . . ?
B10 B9 B5 112.6(4) . . ?
B4 B9 B5 61.9(3) . . ?
B10 B9 B6 57.2(4) . . ?
B4 B9 B6 102.8(4) . . ?
B5 B9 B6 59.8(3) . . ?
B10 B9 B8 57.4(4) . . ?
B4 B9 B8 59.5(3) . . ?
B5 B9 B8 103.3(4) . . ?
B6 B9 B8 90.6(4) . . ?
B10 B9 H9B 118.4 . . ?
B4 B9 H9B 119.8 . . ?
B5 B9 H9B 119.5 . . ?
B6 B9 H9B 131.0 . . ?
B8 B9 H9B 130.5 . . ?
B7 B10 B9 99.4(4) . . ?
B7 B10 B6 65.3(4) . . ?
B9 B10 B6 65.7(4) . . ?
B7 B10 B8 65.9(4) . . ?
B9 B10 B8 65.6(4) . . ?
B6 B10 B8 100.6(5) . . ?
B7 B10 H10B 130.2 . . ?
B9 B10 H10B 130.4 . . ?
B6 B10 H10B 129.8 . . ?
B8 B10 H10B 129.5 . . ?
C19 P2 C31 106.3(2) . . ?
C19 P2 C25 105.8(3) . . ?
C31 P2 C25 105.9(2) . . ?
C19 P2 B11 111.6(3) . . ?
C31 P2 B11 114.4(2) . . ?
C25 P2 B11 112.2(3) . . ?
C20 C19 C24 120.0(5) . . ?
C20 C19 P2 116.7(4) . . ?
C24 C19 P2 123.3(5) . . ?
C21 C20 C19 117.3(6) . . ?
C21 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
C22 C21 C20 122.6(6) . . ?
C22 C21 Cl4 119.8(5) . . ?
C20 C21 Cl4 117.7(5) . . ?
C21 C22 C23 120.3(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.0(6) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C19 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C26 C25 C30 120.1(5) . . ?
C26 C25 P2 121.2(4) . . ?
C30 C25 P2 118.6(4) . . ?
C25 C26 C27 118.7(5) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 122.0(6) . . ?
C28 C27 Cl5 118.7(5) . . ?
C26 C27 Cl5 119.3(5) . . ?
C29 C28 C27 119.0(6) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 120.9(6) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 119.2(6) . . ?
C29 C30 H30 120.4 . . ?
C25 C30 H30 120.4 . . ?
C32 C31 C36 120.3(4) . . ?
C32 C31 P2 118.6(4) . . ?
C36 C31 P2 120.9(4) . . ?
C33 C32 C31 118.3(5) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C32 C33 C34 122.6(5) . . ?
C32 C33 Cl6 118.4(4) . . ?
C34 C33 Cl6 119.0(4) . . ?
C35 C34 C33 119.0(5) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 119.5(5) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
B12 B11 B13 65.5(4) . . ?
B12 B11 B15 66.1(4) . . ?
B13 B11 B15 100.1(4) . . ?
B12 B11 B14 100.7(4) . . ?
B13 B11 B14 66.1(4) . . ?
B15 B11 B14 65.4(4) . . ?
B12 B11 P2 127.6(4) . . ?
B13 B11 P2 126.0(4) . . ?
B15 B11 P2 133.8(4) . . ?
B14 B11 P2 131.5(4) . . ?
B11 B12 B16 111.7(5) . . ?
B11 B12 B19 111.8(4) . . ?
B16 B12 B19 60.5(3) . . ?
B11 B12 B13 57.4(3) . . ?
B16 B12 B13 59.0(3) . . ?
B19 B12 B13 101.3(4) . . ?
B11 B12 B15 57.1(3) . . ?
B16 B12 B15 101.8(4) . . ?
B19 B12 B15 59.4(3) . . ?
B13 B12 B15 89.9(4) . . ?
B11 B12 H12B 118.5 . . ?
B16 B12 H12B 120.6 . . ?
B19 B12 H12B 120.6 . . ?
B13 B12 H12B 131.3 . . ?
B15 B12 H12B 131.1 . . ?
B11 B13 B16 112.4(4) . . ?
B11 B13 B17 112.4(4) . . ?
B16 B13 B17 61.0(4) . . ?
B11 B13 B12 57.1(3) . . ?
B16 B13 B12 60.0(3) . . ?
B17 B13 B12 102.8(4) . . ?
B11 B13 B14 57.2(3) . . ?
B16 B13 B14 102.4(4) . . ?
B17 B13 B14 59.8(3) . . ?
B12 B13 B14 90.3(4) . . ?
B11 B13 H13B 118.5 . . ?
B16 B13 H13B 120.1 . . ?
B17 B13 H13B 119.6 . . ?
B12 B13 H13B 131.1 . . ?
B14 B13 H13B 130.7 . . ?
B11 B14 B18 111.9(5) . . ?
B11 B14 B17 111.3(4) . . ?
B18 B14 B17 60.6(4) . . ?
B11 B14 B15 57.1(3) . . ?
B18 B14 B15 59.8(4) . . ?
B17 B14 B15 102.0(4) . . ?
B11 B14 B13 56.7(3) . . ?
B18 B14 B13 101.4(4) . . ?
B17 B14 B13 59.1(3) . . ?
B15 B14 B13 89.6(4) . . ?
B11 B14 H14B 118.6 . . ?
B18 B14 H14B 120.4 . . ?
B17 B14 H14B 120.7 . . ?
B15 B14 H14B 130.9 . . ?
B13 B14 H14B 131.7 . . ?
B11 B15 B18 111.6(5) . . ?
B11 B15 B19 111.4(4) . . ?
B18 B15 B19 60.9(4) . . ?
B11 B15 B14 57.5(3) . . ?
B18 B15 B14 59.0(4) . . ?
B19 B15 B14 101.9(4) . . ?
B11 B15 B12 56.7(3) . . ?
B18 B15 B12 102.0(4) . . ?
B19 B15 B12 59.5(3) . . ?
B14 B15 B12 90.3(4) . . ?
B11 B15 H15B 118.9 . . ?
B18 B15 H15B 120.5 . . ?
B19 B15 H15B 120.4 . . ?
B14 B15 H15B 131.0 . . ?
B12 B15 H15B 131.0 . . ?
B20 B16 B13 112.6(4) . . ?
B20 B16 B12 112.8(4) . . ?
B13 B16 B12 61.0(3) . . ?
B20 B16 B19 57.4(4) . . ?
B13 B16 B19 102.2(4) . . ?
B12 B16 B19 59.8(3) . . ?
B20 B16 B17 57.1(4) . . ?
B13 B16 B17 60.1(4) . . ?
B12 B16 B17 102.9(4) . . ?
B19 B16 B17 90.1(4) . . ?
B20 B16 H16B 118.1 . . ?
B13 B16 H16B 120.0 . . ?
B12 B16 H16B 119.6 . . ?
B19 B16 H16B 131.0 . . ?
B17 B16 H16B 131.0 . . ?
B20 B17 B13 112.2(5) . . ?
B20 B17 B14 112.2(5) . . ?
B13 B17 B14 61.0(3) . . ?
B20 B17 B18 57.7(4) . . ?
B13 B17 B18 101.5(4) . . ?
B14 B17 B18 58.8(3) . . ?
B20 B17 B16 57.9(4) . . ?
B13 B17 B16 58.9(4) . . ?
B14 B17 B16 101.8(4) . . ?
B18 B17 B16 90.1(4) . . ?
B20 B17 H17B 117.8 . . ?
B13 B17 H17B 120.7 . . ?
B14 B17 H17B 120.5 . . ?
B18 B17 H17B 131.2 . . ?
B16 B17 H17B 131.2 . . ?
B20 B18 B14 113.3(5) . . ?
B20 B18 B15 112.8(5) . . ?
B14 B18 B15 61.2(4) . . ?
B20 B18 B17 57.2(4) . . ?
B14 B18 B17 60.6(4) . . ?
B15 B18 B17 103.0(4) . . ?
B20 B18 B19 57.4(4) . . ?
B14 B18 B19 102.6(4) . . ?
B15 B18 B19 59.7(4) . . ?
B17 B18 B19 89.8(4) . . ?
B20 B18 H18B 118.1 . . ?
B14 B18 H18B 119.3 . . ?
B15 B18 H18B 119.7 . . ?
B17 B18 H18B 130.9 . . ?
B19 B18 H18B 131.4 . . ?
B20 B19 B15 112.7(5) . . ?
B20 B19 B12 113.0(5) . . ?
B15 B19 B12 61.1(3) . . ?
B20 B19 B16 57.8(4) . . ?
B15 B19 B16 102.3(4) . . ?
B12 B19 B16 59.7(3) . . ?
B20 B19 B18 57.5(4) . . ?
B15 B19 B18 59.4(4) . . ?
B12 B19 B18 102.1(4) . . ?
B16 B19 B18 90.0(4) . . ?
B20 B19 H19B 117.7 . . ?
B15 B19 H19B 120.0 . . ?
B12 B19 H19B 119.9 . . ?
B16 B19 H19B 131.0 . . ?
B18 B19 H19B 131.3 . . ?
B17 B20 B19 99.2(5) . . ?
B17 B20 B18 65.1(4) . . ?
B19 B20 B18 65.2(4) . . ?
B17 B20 B16 65.0(4) . . ?
B19 B20 B16 64.8(4) . . ?
B18 B20 B16 98.6(4) . . ?
B17 B20 H20B 130.3 . . ?
B19 B20 H20B 130.5 . . ?
B18 B20 H20B 130.5 . . ?
B16 B20 H20B 130.9 . . ?
C41 N1 C49 108.0(4) . . ?
C41 N1 C45 110.0(4) . . ?
C49 N1 C45 111.0(4) . . ?
C41 N1 C37 112.7(4) . . ?
C49 N1 C37 107.1(4) . . ?
C45 N1 C37 108.0(4) . . ?
C38 C37 N1 115.3(4) . . ?
C38 C37 H37A 108.4 . . ?
N1 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
N1 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 C39 108.6(5) . . ?
C37 C38 H38A 110.0 . . ?
C39 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
C39 C38 H38B 110.0 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 C38 112.4(5) . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 C42 113.2(4) . . ?
N1 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
N1 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 C43 111.4(5) . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 C44 111.4(5) . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N1 117.1(4) . . ?
C46 C45 H45A 108.0 . . ?
N1 C45 H45A 108.0 . . ?
C46 C45 H45B 108.0 . . ?
N1 C45 H45B 108.0 . . ?
H45A C45 H45B 107.3 . . ?
C47 C46 C45 109.5(4) . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C46 C47 C48 111.2(5) . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 C50 115.6(4) . . ?
N1 C49 H49A 108.4 . . ?
C50 C49 H49A 108.4 . . ?
N1 C49 H49B 108.4 . . ?
C50 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
C51 C50 C49 109.9(5) . . ?
C51 C50 H50A 109.7 . . ?
C49 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C50 C51 C52 111.9(5) . . ?
C50 C51 H51A 109.2 . . ?
C52 C51 H51A 109.2 . . ?
C50 C51 H51B 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53A N2A C65A 112.3(6) . . ?
C53A N2A C61A 108.9(6) . . ?
C65A N2A C61A 108.2(6) . . ?
C53A N2A C57A 107.7(6) . . ?
C65A N2A C57A 109.1(6) . . ?
C61A N2A C57A 110.6(6) . . ?
N2A C53A C54A 114.6(6) . . ?
N2A C53A H53A 108.6 . . ?
C54A C53A H53A 108.6 . . ?
N2A C53A H53B 108.6 . . ?
C54A C53A H53B 108.6 . . ?
H53A C53A H53B 107.6 . . ?
C53A C54A C55A 107.5(6) . . ?
C53A C54A H54A 110.2 . . ?
C55A C54A H54A 110.2 . . ?
C53A C54A H54B 110.2 . . ?
C55A C54A H54B 110.2 . . ?
H54A C54A H54B 108.5 . . ?
C56A C55A C54A 108.8(6) . . ?
C56A C55A H55A 109.9 . . ?
C54A C55A H55A 109.9 . . ?
C56A C55A H55B 109.9 . . ?
C54A C55A H55B 109.9 . . ?
H55A C55A H55B 108.3 . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C58A C57A N2A 116.6(6) . . ?
C58A C57A H57A 108.2 . . ?
N2A C57A H57A 108.2 . . ?
C58A C57A H57B 108.2 . . ?
N2A C57A H57B 108.2 . . ?
H57A C57A H57B 107.3 . . ?
C57A C58A C59A 111.4(5) . . ?
C57A C58A H58A 109.4 . . ?
C59A C58A H58A 109.4 . . ?
C57A C58A H58B 109.4 . . ?
C59A C58A H58B 109.4 . . ?
H58A C58A H58B 108.0 . . ?
C60A C59A C58A 114.2(7) . . ?
C60A C59A H59A 108.7 . . ?
C58A C59A H59A 108.7 . . ?
C60A C59A H59B 108.7 . . ?
C58A C59A H59B 108.7 . . ?
H59A C59A H59B 107.6 . . ?
C59A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C59A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C62A C61A N2A 117.2(6) . . ?
C62A C61A H61A 108.0 . . ?
N2A C61A H61A 108.0 . . ?
C62A C61A H61B 108.0 . . ?
N2A C61A H61B 108.0 . . ?
H61A C61A H61B 107.3 . . ?
C61A C62A C63A 110.9(7) . . ?
C61A C62A H62A 109.5 . . ?
C63A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
C63A C62A H62B 109.5 . . ?
H62A C62A H62B 108.1 . . ?
C64A C63A C62A 121.8(9) . . ?
C64A C63A H63A 106.9 . . ?
C62A C63A H63A 106.9 . . ?
C64A C63A H63B 106.9 . . ?
C62A C63A H63B 106.9 . . ?
H63A C63A H63B 106.7 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
N2A C65A C66A 115.8(6) . . ?
N2A C65A H65A 108.3 . . ?
C66A C65A H65A 108.3 . . ?
N2A C65A H65B 108.3 . . ?
C66A C65A H65B 108.3 . . ?
H65A C65A H65B 107.4 . . ?
C67A C66A C65A 113.3(6) . . ?
C67A C66A H66A 108.9 . . ?
C65A C66A H66A 108.9 . . ?
C67A C66A H66B 108.9 . . ?
C65A C66A H66B 108.9 . . ?
H66A C66A H66B 107.7 . . ?
C66A C67A C68A 118.5(7) . . ?
C66A C67A H67A 107.7 . . ?
C68A C67A H67A 107.7 . . ?
C66A C67A H67B 107.7 . . ?
C68A C67A H67B 107.7 . . ?
H67A C67A H67B 107.1 . . ?
C67A C68A H68A 109.5 . . ?
C67A C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C67A C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C65B N2B C61B 114(3) . . ?
C65B N2B C53B 108(2) . . ?
C61B N2B C53B 111(2) . . ?
C65B N2B C57B 109(2) . . ?
C61B N2B C57B 109(2) . . ?
C53B N2B C57B 105(2) . . ?
C54B C53B N2B 120(2) . . ?
C54B C53B H53C 107.4 . . ?
N2B C53B H53C 107.4 . . ?
C54B C53B H53D 107.4 . . ?
N2B C53B H53D 107.4 . . ?
H53C C53B H53D 107.0 . . ?
C53B C54B C55B 119(3) . . ?
C53B C54B H54C 107.6 . . ?
C55B C54B H54C 107.6 . . ?
C53B C54B H54D 107.6 . . ?
C55B C54B H54D 107.6 . . ?
H54C C54B H54D 107.0 . . ?
C56B C55B C54B 122(3) . . ?
C56B C55B H55C 106.9 . . ?
C54B C55B H55C 106.9 . . ?
C56B C55B H55D 106.9 . . ?
C54B C55B H55D 106.9 . . ?
H55C C55B H55D 106.7 . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C58B C57B N2B 116(2) . . ?
C58B C57B H57C 108.3 . . ?
N2B C57B H57C 108.3 . . ?
C58B C57B H57D 108.3 . . ?
N2B C57B H57D 108.3 . . ?
H57C C57B H57D 107.4 . . ?
C57B C58B C59B 115(3) . . ?
C57B C58B H58C 108.4 . . ?
C59B C58B H58C 108.4 . . ?
C57B C58B H58D 108.4 . . ?
C59B C58B H58D 108.4 . . ?
H58C C58B H58D 107.5 . . ?
C60B C59B C58B 116(3) . . ?
C60B C59B H59C 108.3 . . ?
C58B C59B H59C 108.3 . . ?
C60B C59B H59D 108.3 . . ?
C58B C59B H59D 108.3 . . ?
H59C C59B H59D 107.4 . . ?
C59B C60B H60D 109.5 . . ?
C59B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C59B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
N2B C61B C62B 117(3) . . ?
N2B C61B H61C 107.9 . . ?
C62B C61B H61C 107.9 . . ?
N2B C61B H61D 107.9 . . ?
C62B C61B H61D 107.9 . . ?
H61C C61B H61D 107.2 . . ?
C61B C62B C63B 110(3) . . ?
C61B C62B H62C 109.6 . . ?
C63B C62B H62C 109.6 . . ?
C61B C62B H62D 109.6 . . ?
C63B C62B H62D 109.6 . . ?
H62C C62B H62D 108.2 . . ?
C64B C63B C62B 136(4) . . ?
C64B C63B H63C 103.2 . . ?
C62B C63B H63C 103.2 . . ?
C64B C63B H63D 103.2 . . ?
C62B C63B H63D 103.2 . . ?
H63C C63B H63D 105.2 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
N2B C65B C66B 120(3) . . ?
N2B C65B H65C 107.3 . . ?
C66B C65B H65C 107.3 . . ?
N2B C65B H65D 107.3 . . ?
C66B C65B H65D 107.3 . . ?
H65C C65B H65D 106.9 . . ?
C67B C66B C65B 122(3) . . ?
C67B C66B H66C 106.8 . . ?
C65B C66B H66C 106.8 . . ?
C67B C66B H66D 106.8 . . ?
C65B C66B H66D 106.8 . . ?
H66C C66B H66D 106.7 . . ?
C68B C67B C66B 124(3) . . ?
C68B C67B H67C 106.2 . . ?
C66B C67B H67C 106.2 . . ?
C68B C67B H67D 106.2 . . ?
C66B C67B H67D 106.2 . . ?
H67C C67B H67D 106.4 . . ?
C67B C68B H68D 109.5 . . ?
C67B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C67B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C3 1.735(6) . ?
Cl2 C15 1.735(6) . ?
Cl3 C9 1.742(5) . ?
P1 C13 1.805(5) . ?
P1 C7 1.806(5) . ?
P1 C1 1.835(5) . ?
P1 B1 1.858(6) . ?
C1 C6 1.376(7) . ?
C1 C2 1.398(8) . ?
C2 C3 1.399(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(8) . ?
C4 C5 1.376(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.388(7) . ?
C7 C8 1.395(7) . ?
C8 C9 1.392(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(8) . ?
C10 C11 1.389(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.391(7) . ?
C13 C14 1.397(8) . ?
C14 C15 1.397(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(8) . ?
C16 C17 1.384(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
B1 B5 1.666(8) . ?
B1 B4 1.686(8) . ?
B1 B2 1.686(8) . ?
B1 B3 1.701(8) . ?
B2 B6 1.789(9) . ?
B2 B7 1.798(9) . ?
B2 B5 1.839(8) . ?
B2 B3 1.857(9) . ?
B2 H2B 1.1200 . ?
B3 B7 1.789(9) . ?
B3 B8 1.807(8) . ?
B3 B4 1.842(8) . ?
B3 H3B 1.1200 . ?
B4 B9 1.808(9) . ?
B4 B8 1.808(8) . ?
B4 B5 1.862(9) . ?
B4 H4B 1.1200 . ?
B5 B9 1.814(9) . ?
B5 B6 1.818(9) . ?
B5 H5B 1.1199 . ?
B6 B10 1.692(9) . ?
B6 B7 1.819(10) . ?
B6 B9 1.834(9) . ?
B6 H6B 1.1200 . ?
B7 B10 1.680(9) . ?
B7 B8 1.838(10) . ?
B7 H7B 1.1200 . ?
B8 B10 1.698(10) . ?
B8 B9 1.836(9) . ?
B8 H8B 1.1201 . ?
B9 B10 1.691(9) . ?
B9 H9B 1.1200 . ?
B10 H10B 1.1200 . ?
Cl4 C21 1.734(7) . ?
Cl5 C27 1.740(6) . ?
Cl6 C33 1.744(5) . ?
P2 C19 1.803(5) . ?
P2 C31 1.811(5) . ?
P2 C25 1.815(6) . ?
P2 B11 1.873(6) . ?
C19 C20 1.397(8) . ?
C19 C24 1.405(8) . ?
C20 C21 1.390(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.361(9) . ?
C22 C23 1.384(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.382(8) . ?
C25 C30 1.405(7) . ?
C26 C27 1.385(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(9) . ?
C28 C29 1.374(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.388(7) . ?
C31 C36 1.400(7) . ?
C32 C33 1.370(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(8) . ?
C34 C35 1.374(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
B11 B12 1.683(8) . ?
B11 B13 1.689(8) . ?
B11 B15 1.691(8) . ?
B11 B14 1.698(9) . ?
B12 B16 1.809(9) . ?
B12 B19 1.812(9) . ?
B12 B13 1.826(9) . ?
B12 B15 1.842(8) . ?
B12 H12B 1.1199 . ?
B13 B16 1.790(8) . ?
B13 B17 1.812(9) . ?
B13 B14 1.848(8) . ?
B13 H13B 1.1199 . ?
B14 B18 1.793(9) . ?
B14 B17 1.826(9) . ?
B14 B15 1.832(9) . ?
B14 H14B 1.1200 . ?
B15 B18 1.806(10) . ?
B15 B19 1.811(8) . ?
B15 H15B 1.1200 . ?
B16 B20 1.707(9) . ?
B16 B19 1.825(9) . ?
B16 B17 1.827(10) . ?
B16 H16B 1.1200 . ?
B17 B20 1.692(9) . ?
B17 B18 1.827(9) . ?
B17 H17B 1.1200 . ?
B18 B20 1.703(8) . ?
B18 B19 1.832(10) . ?
B18 H18B 1.1200 . ?
B19 B20 1.700(9) . ?
B19 H19B 1.1201 . ?
B20 H20B 1.1199 . ?
N1 C41 1.512(6) . ?
N1 C49 1.522(6) . ?
N1 C45 1.525(6) . ?
N1 C37 1.535(7) . ?
C37 C38 1.503(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.532(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.499(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.517(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.522(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.531(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.519(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.515(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.553(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.525(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.506(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.522(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N2A C53A 1.510(10) . ?
N2A C65A 1.515(10) . ?
N2A C61A 1.528(10) . ?
N2A C57A 1.546(10) . ?
C53A C54A 1.520(9) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55A 1.535(9) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A C56A 1.528(9) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A C58A 1.488(8) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C58A C59A 1.526(10) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A C60A 1.475(10) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A C62A 1.502(10) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A C63A 1.532(10) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A C64A 1.284(13) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A C66A 1.539(9) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C66A C67A 1.478(10) . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C67A C68A 1.504(11) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
N2B C65B 1.48(3) . ?
N2B C61B 1.49(3) . ?
N2B C53B 1.52(3) . ?
N2B C57B 1.58(3) . ?
C53B C54B 1.47(3) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.48(3) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C56B 1.47(3) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57B C58B 1.47(3) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B C59B 1.51(3) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B C60B 1.48(3) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61B C62B 1.49(3) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.55(3) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.30(3) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B C66B 1.50(3) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66B C67B 1.48(3) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C67B C68B 1.39(3) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C6 -5.1(5) . . . . ?
C7 P1 C1 C6 107.2(5) . . . . ?
B1 P1 C1 C6 -127.5(4) . . . . ?
C13 P1 C1 C2 172.0(4) . . . . ?
C7 P1 C1 C2 -75.7(4) . . . . ?
B1 P1 C1 C2 49.6(5) . . . . ?
C6 C1 C2 C3 -1.4(8) . . . . ?
P1 C1 C2 C3 -178.5(4) . . . . ?
C1 C2 C3 C4 2.0(8) . . . . ?
C1 C2 C3 Cl1 -177.7(4) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
Cl1 C3 C4 C5 178.9(5) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C2 C1 C6 C5 -0.4(8) . . . . ?
P1 C1 C6 C5 176.6(4) . . . . ?
C4 C5 C6 C1 1.7(9) . . . . ?
C13 P1 C7 C12 86.0(5) . . . . ?
C1 P1 C7 C12 -26.9(5) . . . . ?
B1 P1 C7 C12 -150.5(5) . . . . ?
C13 P1 C7 C8 -89.3(4) . . . . ?
C1 P1 C7 C8 157.8(4) . . . . ?
B1 P1 C7 C8 34.2(5) . . . . ?
C12 C7 C8 C9 -1.6(8) . . . . ?
P1 C7 C8 C9 173.8(4) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
C7 C8 C9 Cl3 -178.3(4) . . . . ?
C8 C9 C10 C11 1.5(9) . . . . ?
Cl3 C9 C10 C11 -179.4(5) . . . . ?
C9 C10 C11 C12 -3.0(9) . . . . ?
C10 C11 C12 C7 2.2(9) . . . . ?
C8 C7 C12 C11 0.1(9) . . . . ?
P1 C7 C12 C11 -175.1(4) . . . . ?
C7 P1 C13 C18 -177.2(4) . . . . ?
C1 P1 C13 C18 -64.3(5) . . . . ?
B1 P1 C13 C18 57.9(5) . . . . ?
C7 P1 C13 C14 3.3(5) . . . . ?
C1 P1 C13 C14 116.2(4) . . . . ?
B1 P1 C13 C14 -121.6(4) . . . . ?
C18 C13 C14 C15 -0.6(7) . . . . ?
P1 C13 C14 C15 178.9(4) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C13 C14 C15 Cl2 -178.1(4) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
Cl2 C15 C16 C17 178.6(5) . . . . ?
C15 C16 C17 C18 -0.5(9) . . . . ?
C16 C17 C18 C13 1.0(9) . . . . ?
C14 C13 C18 C17 -0.5(8) . . . . ?
P1 C13 C18 C17 -179.9(5) . . . . ?
C13 P1 B1 B5 158.6(5) . . . . ?
C7 P1 B1 B5 38.7(6) . . . . ?
C1 P1 B1 B5 -82.2(6) . . . . ?
C13 P1 B1 B4 62.2(6) . . . . ?
C7 P1 B1 B4 -57.7(6) . . . . ?
C1 P1 B1 B4 -178.6(5) . . . . ?
C13 P1 B1 B2 -112.4(5) . . . . ?
C7 P1 B1 B2 127.6(5) . . . . ?
C1 P1 B1 B2 6.8(5) . . . . ?
C13 P1 B1 B3 -26.9(6) . . . . ?
C7 P1 B1 B3 -146.9(4) . . . . ?
C1 P1 B1 B3 92.3(5) . . . . ?
B5 B1 B2 B6 -25.3(4) . . . . ?
B4 B1 B2 B6 33.6(6) . . . . ?
B3 B1 B2 B6 90.5(5) . . . . ?
P1 B1 B2 B6 -150.5(4) . . . . ?
B5 B1 B2 B7 -91.1(5) . . . . ?
B4 B1 B2 B7 -32.2(5) . . . . ?
B3 B1 B2 B7 24.7(4) . . . . ?
P1 B1 B2 B7 143.7(4) . . . . ?
B4 B1 B2 B5 58.9(4) . . . . ?
B3 B1 B2 B5 115.8(4) . . . . ?
P1 B1 B2 B5 -125.2(5) . . . . ?
B5 B1 B2 B3 -115.8(4) . . . . ?
B4 B1 B2 B3 -56.9(4) . . . . ?
P1 B1 B2 B3 119.0(5) . . . . ?
B5 B1 B3 B7 32.8(5) . . . . ?
B4 B1 B3 B7 91.2(5) . . . . ?
B2 B1 B3 B7 -24.8(4) . . . . ?
P1 B1 B3 B7 -143.0(4) . . . . ?
B5 B1 B3 B8 -33.5(6) . . . . ?
B4 B1 B3 B8 24.9(5) . . . . ?
B2 B1 B3 B8 -91.1(5) . . . . ?
P1 B1 B3 B8 150.8(4) . . . . ?
B5 B1 B3 B4 -58.4(4) . . . . ?
B2 B1 B3 B4 -116.0(4) . . . . ?
P1 B1 B3 B4 125.8(5) . . . . ?
B5 B1 B3 B2 57.6(4) . . . . ?
B4 B1 B3 B2 116.0(4) . . . . ?
P1 B1 B3 B2 -118.2(5) . . . . ?
B6 B2 B3 B1 -107.9(4) . . . . ?
B7 B2 B3 B1 -152.7(5) . . . . ?
B5 B2 B3 B1 -48.4(3) . . . . ?
B1 B2 B3 B7 152.7(5) . . . . ?
B6 B2 B3 B7 44.9(4) . . . . ?
B5 B2 B3 B7 104.3(4) . . . . ?
B1 B2 B3 B8 107.3(4) . . . . ?
B6 B2 B3 B8 -0.6(5) . . . . ?
B7 B2 B3 B8 -45.5(4) . . . . ?
B5 B2 B3 B8 58.8(4) . . . . ?
B1 B2 B3 B4 48.7(3) . . . . ?
B6 B2 B3 B4 -59.2(4) . . . . ?
B7 B2 B3 B4 -104.1(4) . . . . ?
B5 B2 B3 B4 0.2(4) . . . . ?
B5 B1 B4 B9 24.7(4) . . . . ?
B2 B1 B4 B9 -33.5(5) . . . . ?
B3 B1 B4 B9 -90.9(5) . . . . ?
P1 B1 B4 B9 150.9(4) . . . . ?
B5 B1 B4 B8 90.6(5) . . . . ?
B2 B1 B4 B8 32.3(6) . . . . ?
B3 B1 B4 B8 -25.0(5) . . . . ?
P1 B1 B4 B8 -143.2(5) . . . . ?
B5 B1 B4 B3 115.6(4) . . . . ?
B2 B1 B4 B3 57.4(4) . . . . ?
P1 B1 B4 B3 -118.2(6) . . . . ?
B2 B1 B4 B5 -58.2(4) . . . . ?
B3 B1 B4 B5 -115.6(4) . . . . ?
P1 B1 B4 B5 126.2(6) . . . . ?
B7 B3 B4 B1 -106.7(5) . . . . ?
B8 B3 B4 B1 -152.8(5) . . . . ?
B2 B3 B4 B1 -48.4(4) . . . . ?
B1 B3 B4 B9 106.7(5) . . . . ?
B7 B3 B4 B9 0.0(5) . . . . ?
B8 B3 B4 B9 -46.1(4) . . . . ?
B2 B3 B4 B9 58.3(4) . . . . ?
B1 B3 B4 B8 152.8(5) . . . . ?
B7 B3 B4 B8 46.1(4) . . . . ?
B2 B3 B4 B8 104.4(4) . . . . ?
B1 B3 B4 B5 48.2(4) . . . . ?
B7 B3 B4 B5 -58.5(4) . . . . ?
B8 B3 B4 B5 -104.6(4) . . . . ?
B2 B3 B4 B5 -0.2(4) . . . . ?
B4 B1 B5 B9 -24.7(4) . . . . ?
B2 B1 B5 B9 90.1(5) . . . . ?
B3 B1 B5 B9 32.6(5) . . . . ?
P1 B1 B5 B9 -152.0(4) . . . . ?
B4 B1 B5 B6 -90.1(5) . . . . ?
B2 B1 B5 B6 24.8(4) . . . . ?
B3 B1 B5 B6 -32.8(6) . . . . ?
P1 B1 B5 B6 142.7(5) . . . . ?
B4 B1 B5 B2 -114.9(4) . . . . ?
B3 B1 B5 B2 -57.6(4) . . . . ?
P1 B1 B5 B2 117.9(6) . . . . ?
B2 B1 B5 B4 114.9(4) . . . . ?
B3 B1 B5 B4 57.3(4) . . . . ?
P1 B1 B5 B4 -127.2(6) . . . . ?
B6 B2 B5 B1 152.6(5) . . . . ?
B7 B2 B5 B1 106.9(5) . . . . ?
B3 B2 B5 B1 49.1(4) . . . . ?
B1 B2 B5 B9 -107.6(5) . . . . ?
B6 B2 B5 B9 45.1(4) . . . . ?
B7 B2 B5 B9 -0.6(5) . . . . ?
B3 B2 B5 B9 -58.5(4) . . . . ?
B1 B2 B5 B6 -152.6(5) . . . . ?
B7 B2 B5 B6 -45.7(4) . . . . ?
B3 B2 B5 B6 -103.5(4) . . . . ?
B1 B2 B5 B4 -49.4(3) . . . . ?
B6 B2 B5 B4 103.3(4) . . . . ?
B7 B2 B5 B4 57.6(5) . . . . ?
B3 B2 B5 B4 -0.2(4) . . . . ?
B9 B4 B5 B1 -152.8(5) . . . . ?
B8 B4 B5 B1 -108.0(4) . . . . ?
B3 B4 B5 B1 -49.5(3) . . . . ?
B1 B4 B5 B9 152.8(5) . . . . ?
B8 B4 B5 B9 44.8(4) . . . . ?
B3 B4 B5 B9 103.3(4) . . . . ?
B1 B4 B5 B6 107.6(4) . . . . ?
B9 B4 B5 B6 -45.2(4) . . . . ?
B8 B4 B5 B6 -0.4(5) . . . . ?
B3 B4 B5 B6 58.1(4) . . . . ?
B1 B4 B5 B2 49.7(3) . . . . ?
B9 B4 B5 B2 -103.1(4) . . . . ?
B8 B4 B5 B2 -58.2(4) . . . . ?
B3 B4 B5 B2 0.2(4) . . . . ?
B1 B2 B6 B10 -79.8(6) . . . . ?
B7 B2 B6 B10 22.8(5) . . . . ?
B5 B2 B6 B10 -104.0(5) . . . . ?
B3 B2 B6 B10 -20.7(6) . . . . ?
B1 B2 B6 B5 24.2(4) . . . . ?
B7 B2 B6 B5 126.8(5) . . . . ?
B3 B2 B6 B5 83.3(4) . . . . ?
B1 B2 B6 B7 -102.6(5) . . . . ?
B5 B2 B6 B7 -126.8(5) . . . . ?
B3 B2 B6 B7 -43.5(4) . . . . ?
B1 B2 B6 B9 -20.5(6) . . . . ?
B7 B2 B6 B9 82.1(4) . . . . ?
B5 B2 B6 B9 -44.7(4) . . . . ?
B3 B2 B6 B9 38.6(5) . . . . ?
B1 B5 B6 B10 79.8(6) . . . . ?
B9 B5 B6 B10 -22.9(4) . . . . ?
B2 B5 B6 B10 104.3(5) . . . . ?
B4 B5 B6 B10 21.3(6) . . . . ?
B1 B5 B6 B2 -24.4(4) . . . . ?
B9 B5 B6 B2 -127.2(4) . . . . ?
B4 B5 B6 B2 -82.9(4) . . . . ?
B1 B5 B6 B7 20.7(6) . . . . ?
B9 B5 B6 B7 -82.1(4) . . . . ?
B2 B5 B6 B7 45.1(4) . . . . ?
B4 B5 B6 B7 -37.9(5) . . . . ?
B1 B5 B6 B9 102.7(5) . . . . ?
B2 B5 B6 B9 127.2(4) . . . . ?
B4 B5 B6 B9 44.2(4) . . . . ?
B1 B3 B7 B10 -80.5(6) . . . . ?
B8 B3 B7 B10 23.1(5) . . . . ?
B4 B3 B7 B10 -21.8(6) . . . . ?
B2 B3 B7 B10 -104.5(5) . . . . ?
B1 B3 B7 B2 24.0(4) . . . . ?
B8 B3 B7 B2 127.6(4) . . . . ?
B4 B3 B7 B2 82.7(4) . . . . ?
B1 B3 B7 B6 -20.3(6) . . . . ?
B8 B3 B7 B6 83.3(4) . . . . ?
B4 B3 B7 B6 38.4(5) . . . . ?
B2 B3 B7 B6 -44.3(4) . . . . ?
B1 B3 B7 B8 -103.6(5) . . . . ?
B4 B3 B7 B8 -44.9(4) . . . . ?
B2 B3 B7 B8 -127.6(4) . . . . ?
B1 B2 B7 B10 80.5(6) . . . . ?
B6 B2 B7 B10 -23.0(5) . . . . ?
B5 B2 B7 B10 22.3(6) . . . . ?
B3 B2 B7 B10 104.8(5) . . . . ?
B1 B2 B7 B3 -24.3(4) . . . . ?
B6 B2 B7 B3 -127.8(4) . . . . ?
B5 B2 B7 B3 -82.5(4) . . . . ?
B1 B2 B7 B6 103.5(5) . . . . ?
B5 B2 B7 B6 45.3(4) . . . . ?
B3 B2 B7 B6 127.8(4) . . . . ?
B1 B2 B7 B8 20.4(6) . . . . ?
B6 B2 B7 B8 -83.1(4) . . . . ?
B5 B2 B7 B8 -37.8(5) . . . . ?
B3 B2 B7 B8 44.7(4) . . . . ?
B2 B6 B7 B10 154.7(5) . . . . ?
B5 B6 B7 B10 108.8(5) . . . . ?
B9 B6 B7 B10 50.1(4) . . . . ?
B10 B6 B7 B3 -108.7(5) . . . . ?
B2 B6 B7 B3 46.0(4) . . . . ?
B5 B6 B7 B3 0.0(5) . . . . ?
B9 B6 B7 B3 -58.6(4) . . . . ?
B10 B6 B7 B2 -154.7(5) . . . . ?
B5 B6 B7 B2 -45.9(4) . . . . ?
B9 B6 B7 B2 -104.6(4) . . . . ?
B10 B6 B7 B8 -49.7(4) . . . . ?
B2 B6 B7 B8 105.1(4) . . . . ?
B5 B6 B7 B8 59.1(4) . . . . ?
B9 B6 B7 B8 0.5(4) . . . . ?
B1 B3 B8 B10 80.0(6) . . . . ?
B7 B3 B8 B10 -22.6(4) . . . . ?
B4 B3 B8 B10 104.1(5) . . . . ?
B2 B3 B8 B10 21.5(5) . . . . ?
B1 B3 B8 B4 -24.1(4) . . . . ?
B7 B3 B8 B4 -126.7(4) . . . . ?
B2 B3 B8 B4 -82.6(4) . . . . ?
B1 B3 B8 B9 21.1(6) . . . . ?
B7 B3 B8 B9 -81.5(4) . . . . ?
B4 B3 B8 B9 45.2(4) . . . . ?
B2 B3 B8 B9 -37.3(5) . . . . ?
B1 B3 B8 B7 102.5(5) . . . . ?
B4 B3 B8 B7 126.7(4) . . . . ?
B2 B3 B8 B7 44.1(4) . . . . ?
B1 B4 B8 B10 -78.3(6) . . . . ?
B9 B4 B8 B10 23.4(4) . . . . ?
B3 B4 B8 B10 -102.8(5) . . . . ?
B5 B4 B8 B10 -20.5(5) . . . . ?
B1 B4 B8 B3 24.5(4) . . . . ?
B9 B4 B8 B3 126.2(4) . . . . ?
B5 B4 B8 B3 82.3(4) . . . . ?
B1 B4 B8 B9 -101.7(5) . . . . ?
B3 B4 B8 B9 -126.2(4) . . . . ?
B5 B4 B8 B9 -43.8(4) . . . . ?
B1 B4 B8 B7 -19.9(6) . . . . ?
B9 B4 B8 B7 81.8(4) . . . . ?
B3 B4 B8 B7 -44.4(4) . . . . ?
B5 B4 B8 B7 37.9(5) . . . . ?
B3 B7 B8 B10 154.6(5) . . . . ?
B2 B7 B8 B10 108.4(5) . . . . ?
B6 B7 B8 B10 49.8(4) . . . . ?
B10 B7 B8 B3 -154.6(5) . . . . ?
B2 B7 B8 B3 -46.2(4) . . . . ?
B6 B7 B8 B3 -104.8(4) . . . . ?
B10 B7 B8 B4 -108.7(5) . . . . ?
B3 B7 B8 B4 45.9(4) . . . . ?
B2 B7 B8 B4 -0.4(5) . . . . ?
B6 B7 B8 B4 -59.0(4) . . . . ?
B10 B7 B8 B9 -50.2(4) . . . . ?
B3 B7 B8 B9 104.4(4) . . . . ?
B2 B7 B8 B9 58.1(5) . . . . ?
B6 B7 B8 B9 -0.5(4) . . . . ?
B1 B4 B9 B10 80.8(6) . . . . ?
B8 B4 B9 B10 -23.5(4) . . . . ?
B3 B4 B9 B10 21.5(6) . . . . ?
B5 B4 B9 B10 104.6(5) . . . . ?
B1 B4 B9 B5 -23.7(4) . . . . ?
B8 B4 B9 B5 -128.1(4) . . . . ?
B3 B4 B9 B5 -83.0(4) . . . . ?
B1 B4 B9 B6 21.3(5) . . . . ?
B8 B4 B9 B6 -83.0(4) . . . . ?
B3 B4 B9 B6 -38.0(5) . . . . ?
B5 B4 B9 B6 45.0(4) . . . . ?
B1 B4 B9 B8 104.4(5) . . . . ?
B3 B4 B9 B8 45.1(4) . . . . ?
B5 B4 B9 B8 128.1(4) . . . . ?
B1 B5 B9 B10 -79.9(6) . . . . ?
B6 B5 B9 B10 23.0(5) . . . . ?
B2 B5 B9 B10 -20.9(6) . . . . ?
B4 B5 B9 B10 -104.0(5) . . . . ?
B1 B5 B9 B4 24.1(4) . . . . ?
B6 B5 B9 B4 127.0(4) . . . . ?
B2 B5 B9 B4 83.1(4) . . . . ?
B1 B5 B9 B6 -102.9(5) . . . . ?
B2 B5 B9 B6 -43.9(4) . . . . ?
B4 B5 B9 B6 -127.0(4) . . . . ?
B1 B5 B9 B8 -20.0(6) . . . . ?
B6 B5 B9 B8 82.8(4) . . . . ?
B2 B5 B9 B8 39.0(5) . . . . ?
B4 B5 B9 B8 -44.2(4) . . . . ?
B2 B6 B9 B10 -108.9(5) . . . . ?
B5 B6 B9 B10 -154.6(5) . . . . ?
B7 B6 B9 B10 -50.1(4) . . . . ?
B10 B6 B9 B4 108.4(5) . . . . ?
B2 B6 B9 B4 -0.5(5) . . . . ?
B5 B6 B9 B4 -46.2(4) . . . . ?
B7 B6 B9 B4 58.3(4) . . . . ?
B10 B6 B9 B5 154.6(5) . . . . ?
B2 B6 B9 B5 45.7(4) . . . . ?
B7 B6 B9 B5 104.6(4) . . . . ?
B10 B6 B9 B8 49.6(4) . . . . ?
B2 B6 B9 B8 -59.3(4) . . . . ?
B5 B6 B9 B8 -105.0(4) . . . . ?
B7 B6 B9 B8 -0.5(4) . . . . ?
B3 B8 B9 B10 107.7(5) . . . . ?
B4 B8 B9 B10 154.0(5) . . . . ?
B7 B8 B9 B10 49.9(4) . . . . ?
B10 B8 B9 B4 -154.0(5) . . . . ?
B3 B8 B9 B4 -46.3(4) . . . . ?
B7 B8 B9 B4 -104.0(4) . . . . ?
B10 B8 B9 B5 -108.5(5) . . . . ?
B3 B8 B9 B5 -0.8(5) . . . . ?
B4 B8 B9 B5 45.5(4) . . . . ?
B7 B8 B9 B5 -58.6(4) . . . . ?
B10 B8 B9 B6 -49.5(4) . . . . ?
B3 B8 B9 B6 58.2(4) . . . . ?
B4 B8 B9 B6 104.5(4) . . . . ?
B7 B8 B9 B6 0.5(4) . . . . ?
B3 B7 B10 B9 34.1(6) . . . . ?
B2 B7 B10 B9 -34.1(6) . . . . ?
B6 B7 B10 B9 -57.6(4) . . . . ?
B8 B7 B10 B9 57.8(4) . . . . ?
B3 B7 B10 B6 91.7(5) . . . . ?
B2 B7 B10 B6 23.4(5) . . . . ?
B8 B7 B10 B6 115.4(4) . . . . ?
B3 B7 B10 B8 -23.7(5) . . . . ?
B2 B7 B10 B8 -91.9(5) . . . . ?
B6 B7 B10 B8 -115.4(4) . . . . ?
B4 B9 B10 B7 -33.9(6) . . . . ?
B5 B9 B10 B7 33.6(6) . . . . ?
B6 B9 B10 B7 57.3(4) . . . . ?
B8 B9 B10 B7 -58.0(4) . . . . ?
B4 B9 B10 B6 -91.2(5) . . . . ?
B5 B9 B10 B6 -23.6(5) . . . . ?
B8 B9 B10 B6 -115.3(4) . . . . ?
B4 B9 B10 B8 24.1(4) . . . . ?
B5 B9 B10 B8 91.7(5) . . . . ?
B6 B9 B10 B8 115.3(4) . . . . ?
B2 B6 B10 B7 -23.5(5) . . . . ?
B5 B6 B10 B7 -90.4(5) . . . . ?
B9 B6 B10 B7 -114.0(5) . . . . ?
B2 B6 B10 B9 90.5(5) . . . . ?
B5 B6 B10 B9 23.5(5) . . . . ?
B7 B6 B10 B9 114.0(5) . . . . ?
B2 B6 B10 B8 33.6(6) . . . . ?
B5 B6 B10 B8 -33.4(6) . . . . ?
B7 B6 B10 B8 57.1(4) . . . . ?
B9 B6 B10 B8 -56.9(4) . . . . ?
B3 B8 B10 B7 23.1(4) . . . . ?
B4 B8 B10 B7 89.5(5) . . . . ?
B9 B8 B10 B7 113.6(4) . . . . ?
B3 B8 B10 B9 -90.4(5) . . . . ?
B4 B8 B10 B9 -24.0(4) . . . . ?
B7 B8 B10 B9 -113.6(4) . . . . ?
B3 B8 B10 B6 -33.5(6) . . . . ?
B4 B8 B10 B6 32.9(6) . . . . ?
B9 B8 B10 B6 56.9(4) . . . . ?
B7 B8 B10 B6 -56.6(4) . . . . ?
C31 P2 C19 C20 69.8(4) . . . . ?
C25 P2 C19 C20 -177.9(4) . . . . ?
B11 P2 C19 C20 -55.6(5) . . . . ?
C31 P2 C19 C24 -111.7(5) . . . . ?
C25 P2 C19 C24 0.7(5) . . . . ?
B11 P2 C19 C24 123.0(5) . . . . ?
C24 C19 C20 C21 -0.9(7) . . . . ?
P2 C19 C20 C21 177.7(4) . . . . ?
C19 C20 C21 C22 -1.1(8) . . . . ?
C19 C20 C21 Cl4 178.1(4) . . . . ?
C20 C21 C22 C23 1.9(9) . . . . ?
Cl4 C21 C22 C23 -177.4(5) . . . . ?
C21 C22 C23 C24 -0.5(9) . . . . ?
C22 C23 C24 C19 -1.5(9) . . . . ?
C20 C19 C24 C23 2.2(8) . . . . ?
P2 C19 C24 C23 -176.3(4) . . . . ?
C19 P2 C25 C26 -117.5(4) . . . . ?
C31 P2 C25 C26 -4.9(5) . . . . ?
B11 P2 C25 C26 120.6(4) . . . . ?
C19 P2 C25 C30 65.0(5) . . . . ?
C31 P2 C25 C30 177.6(4) . . . . ?
B11 P2 C25 C30 -56.9(5) . . . . ?
C30 C25 C26 C27 0.6(8) . . . . ?
P2 C25 C26 C27 -176.9(4) . . . . ?
C25 C26 C27 C28 -1.9(9) . . . . ?
C25 C26 C27 Cl5 177.8(4) . . . . ?
C26 C27 C28 C29 1.8(10) . . . . ?
Cl5 C27 C28 C29 -177.9(5) . . . . ?
C27 C28 C29 C30 -0.3(10) . . . . ?
C28 C29 C30 C25 -0.9(10) . . . . ?
C26 C25 C30 C29 0.8(9) . . . . ?
P2 C25 C30 C29 178.4(5) . . . . ?
C19 P2 C31 C32 -159.6(4) . . . . ?
C25 P2 C31 C32 88.2(5) . . . . ?
B11 P2 C31 C32 -36.0(5) . . . . ?
C19 P2 C31 C36 26.0(5) . . . . ?
C25 P2 C31 C36 -86.3(5) . . . . ?
B11 P2 C31 C36 149.6(4) . . . . ?
C36 C31 C32 C33 0.6(8) . . . . ?
P2 C31 C32 C33 -173.9(4) . . . . ?
C31 C32 C33 C34 -0.7(9) . . . . ?
C31 C32 C33 Cl6 179.2(4) . . . . ?
C32 C33 C34 C35 0.7(9) . . . . ?
Cl6 C33 C34 C35 -179.2(5) . . . . ?
C33 C34 C35 C36 -0.5(9) . . . . ?
C34 C35 C36 C31 0.4(9) . . . . ?
C32 C31 C36 C35 -0.5(8) . . . . ?
P2 C31 C36 C35 173.9(4) . . . . ?
C19 P2 B11 B12 -98.1(5) . . . . ?
C31 P2 B11 B12 141.2(4) . . . . ?
C25 P2 B11 B12 20.4(5) . . . . ?
C19 P2 B11 B13 -13.1(6) . . . . ?
C31 P2 B11 B13 -133.8(5) . . . . ?
C25 P2 B11 B13 105.5(5) . . . . ?
C19 P2 B11 B15 170.1(5) . . . . ?
C31 P2 B11 B15 49.4(6) . . . . ?
C25 P2 B11 B15 -71.4(6) . . . . ?
C19 P2 B11 B14 75.5(5) . . . . ?
C31 P2 B11 B14 -45.2(6) . . . . ?
C25 P2 B11 B14 -165.9(5) . . . . ?
B13 B11 B12 B16 24.1(4) . . . . ?
B15 B11 B12 B16 -90.2(5) . . . . ?
B14 B11 B12 B16 -33.3(5) . . . . ?
P2 B11 B12 B16 141.8(4) . . . . ?
B13 B11 B12 B19 89.8(5) . . . . ?
B15 B11 B12 B19 -24.5(4) . . . . ?
B14 B11 B12 B19 32.4(5) . . . . ?
P2 B11 B12 B19 -152.5(4) . . . . ?
B15 B11 B12 B13 -114.3(4) . . . . ?
B14 B11 B12 B13 -57.4(4) . . . . ?
P2 B11 B12 B13 117.7(5) . . . . ?
B13 B11 B12 B15 114.3(4) . . . . ?
B14 B11 B12 B15 56.9(4) . . . . ?
P2 B11 B12 B15 -128.0(5) . . . . ?
B12 B11 B13 B16 -24.5(4) . . . . ?
B15 B11 B13 B16 33.4(6) . . . . ?
B14 B11 B13 B16 90.6(5) . . . . ?
P2 B11 B13 B16 -144.4(4) . . . . ?
B12 B11 B13 B17 -91.1(5) . . . . ?
B15 B11 B13 B17 -33.2(6) . . . . ?
B14 B11 B13 B17 24.1(4) . . . . ?
P2 B11 B13 B17 149.1(4) . . . . ?
B15 B11 B13 B12 57.8(4) . . . . ?
B14 B11 B13 B12 115.1(4) . . . . ?
P2 B11 B13 B12 -119.9(5) . . . . ?
B12 B11 B13 B14 -115.1(4) . . . . ?
B15 B11 B13 B14 -57.3(4) . . . . ?
P2 B11 B13 B14 125.0(5) . . . . ?
B16 B12 B13 B11 -153.8(5) . . . . ?
B19 B12 B13 B11 -108.7(4) . . . . ?
B15 B12 B13 B11 -50.0(4) . . . . ?
B11 B12 B13 B16 153.8(5) . . . . ?
B19 B12 B13 B16 45.1(4) . . . . ?
B15 B12 B13 B16 103.8(4) . . . . ?
B11 B12 B13 B17 108.6(4) . . . . ?
B16 B12 B13 B17 -45.1(4) . . . . ?
B19 B12 B13 B17 -0.1(5) . . . . ?
B15 B12 B13 B17 58.7(4) . . . . ?
B11 B12 B13 B14 49.5(3) . . . . ?
B16 B12 B13 B14 -104.2(4) . . . . ?
B19 B12 B13 B14 -59.1(4) . . . . ?
B15 B12 B13 B14 -0.4(4) . . . . ?
B12 B11 B14 B18 -32.4(5) . . . . ?
B13 B11 B14 B18 -89.4(5) . . . . ?
B15 B11 B14 B18 25.0(4) . . . . ?
P2 B11 B14 B18 152.7(4) . . . . ?
B12 B11 B14 B17 33.4(5) . . . . ?
B13 B11 B14 B17 -23.7(4) . . . . ?
B15 B11 B14 B17 90.7(5) . . . . ?
P2 B11 B14 B17 -141.5(4) . . . . ?
B12 B11 B14 B15 -57.4(4) . . . . ?
B13 B11 B14 B15 -114.4(4) . . . . ?
P2 B11 B14 B15 127.7(5) . . . . ?
B12 B11 B14 B13 57.0(4) . . . . ?
B15 B11 B14 B13 114.4(4) . . . . ?
P2 B11 B14 B13 -117.8(5) . . . . ?
B16 B13 B14 B11 -108.8(5) . . . . ?
B17 B13 B14 B11 -154.2(5) . . . . ?
B12 B13 B14 B11 -49.5(4) . . . . ?
B11 B13 B14 B18 108.9(5) . . . . ?
B16 B13 B14 B18 0.1(5) . . . . ?
B17 B13 B14 B18 -45.3(4) . . . . ?
B12 B13 B14 B18 59.4(5) . . . . ?
B11 B13 B14 B17 154.2(5) . . . . ?
B16 B13 B14 B17 45.4(4) . . . . ?
B12 B13 B14 B17 104.7(4) . . . . ?
B11 B13 B14 B15 49.9(4) . . . . ?
B16 B13 B14 B15 -58.9(5) . . . . ?
B17 B13 B14 B15 -104.3(4) . . . . ?
B12 B13 B14 B15 0.4(4) . . . . ?
B12 B11 B15 B18 90.5(5) . . . . ?
B13 B11 B15 B18 33.0(5) . . . . ?
B14 B11 B15 B18 -24.7(4) . . . . ?
P2 B11 B15 B18 -149.5(5) . . . . ?
B12 B11 B15 B19 24.5(5) . . . . ?
B13 B11 B15 B19 -32.9(6) . . . . ?
B14 B11 B15 B19 -90.7(5) . . . . ?
P2 B11 B15 B19 144.5(5) . . . . ?
B12 B11 B15 B14 115.2(4) . . . . ?
B13 B11 B15 B14 57.7(4) . . . . ?
P2 B11 B15 B14 -124.8(6) . . . . ?
B13 B11 B15 B12 -57.4(4) . . . . ?
B14 B11 B15 B12 -115.2(4) . . . . ?
P2 B11 B15 B12 120.0(6) . . . . ?
B18 B14 B15 B11 -153.0(5) . . . . ?
B17 B14 B15 B11 -107.8(5) . . . . ?
B13 B14 B15 B11 -49.6(3) . . . . ?
B11 B14 B15 B18 153.0(5) . . . . ?
B17 B14 B15 B18 45.2(4) . . . . ?
B13 B14 B15 B18 103.5(4) . . . . ?
B11 B14 B15 B19 108.0(4) . . . . ?
B18 B14 B15 B19 -45.1(4) . . . . ?
B17 B14 B15 B19 0.2(5) . . . . ?
B13 B14 B15 B19 58.4(4) . . . . ?
B11 B14 B15 B12 49.2(3) . . . . ?
B18 B14 B15 B12 -103.9(4) . . . . ?
B17 B14 B15 B12 -58.6(4) . . . . ?
B13 B14 B15 B12 -0.4(4) . . . . ?
B16 B12 B15 B11 108.4(5) . . . . ?
B19 B12 B15 B11 153.4(5) . . . . ?
B13 B12 B15 B11 50.1(4) . . . . ?
B11 B12 B15 B18 -108.1(5) . . . . ?
B16 B12 B15 B18 0.3(5) . . . . ?
B19 B12 B15 B18 45.3(4) . . . . ?
B13 B12 B15 B18 -57.9(4) . . . . ?
B11 B12 B15 B19 -153.4(5) . . . . ?
B16 B12 B15 B19 -45.0(4) . . . . ?
B13 B12 B15 B19 -103.3(4) . . . . ?
B11 B12 B15 B14 -49.7(4) . . . . ?
B16 B12 B15 B14 58.6(4) . . . . ?
B19 B12 B15 B14 103.7(4) . . . . ?
B13 B12 B15 B14 0.4(4) . . . . ?
B11 B13 B16 B20 -80.8(6) . . . . ?
B17 B13 B16 B20 23.3(4) . . . . ?
B12 B13 B16 B20 -104.4(5) . . . . ?
B14 B13 B16 B20 -21.4(6) . . . . ?
B11 B13 B16 B12 23.7(4) . . . . ?
B17 B13 B16 B12 127.8(4) . . . . ?
B14 B13 B16 B12 83.0(4) . . . . ?
B11 B13 B16 B19 -21.2(6) . . . . ?
B17 B13 B16 B19 82.9(4) . . . . ?
B12 B13 B16 B19 -44.9(4) . . . . ?
B14 B13 B16 B19 38.2(5) . . . . ?
B11 B13 B16 B17 -104.1(5) . . . . ?
B12 B13 B16 B17 -127.8(4) . . . . ?
B14 B13 B16 B17 -44.7(4) . . . . ?
B11 B12 B16 B20 80.5(6) . . . . ?
B19 B12 B16 B20 -23.0(4) . . . . ?
B13 B12 B16 B20 104.1(5) . . . . ?
B15 B12 B16 B20 21.4(6) . . . . ?
B11 B12 B16 B13 -23.6(4) . . . . ?
B19 B12 B16 B13 -127.1(4) . . . . ?
B15 B12 B16 B13 -82.7(4) . . . . ?
B11 B12 B16 B19 103.5(5) . . . . ?
B13 B12 B16 B19 127.1(4) . . . . ?
B15 B12 B16 B19 44.4(4) . . . . ?
B11 B12 B16 B17 21.0(6) . . . . ?
B19 B12 B16 B17 -82.4(4) . . . . ?
B13 B12 B16 B17 44.7(4) . . . . ?
B15 B12 B16 B17 -38.1(5) . . . . ?
B11 B13 B17 B20 80.6(6) . . . . ?
B16 B13 B17 B20 -23.5(4) . . . . ?
B12 B13 B17 B20 21.2(6) . . . . ?
B14 B13 B17 B20 103.9(5) . . . . ?
B11 B13 B17 B14 -23.3(4) . . . . ?
B16 B13 B17 B14 -127.3(4) . . . . ?
B12 B13 B17 B14 -82.7(4) . . . . ?
B11 B13 B17 B18 20.9(6) . . . . ?
B16 B13 B17 B18 -83.1(4) . . . . ?
B12 B13 B17 B18 -38.5(5) . . . . ?
B14 B13 B17 B18 44.2(4) . . . . ?
B11 B13 B17 B16 104.0(5) . . . . ?
B12 B13 B17 B16 44.6(4) . . . . ?
B14 B13 B17 B16 127.3(4) . . . . ?
B11 B14 B17 B20 -80.9(6) . . . . ?
B18 B14 B17 B20 22.9(5) . . . . ?
B15 B14 B17 B20 -21.8(6) . . . . ?
B13 B14 B17 B20 -104.0(5) . . . . ?
B11 B14 B17 B13 23.0(4) . . . . ?
B18 B14 B17 B13 126.9(5) . . . . ?
B15 B14 B17 B13 82.2(4) . . . . ?
B11 B14 B17 B18 -103.9(5) . . . . ?
B15 B14 B17 B18 -44.7(4) . . . . ?
B13 B14 B17 B18 -126.9(5) . . . . ?
B11 B14 B17 B16 -21.0(6) . . . . ?
B18 B14 B17 B16 82.8(4) . . . . ?
B15 B14 B17 B16 38.1(5) . . . . ?
B13 B14 B17 B16 -44.1(4) . . . . ?
B13 B16 B17 B20 154.2(5) . . . . ?
B12 B16 B17 B20 109.0(5) . . . . ?
B19 B16 B17 B20 50.1(4) . . . . ?
B20 B16 B17 B13 -154.2(5) . . . . ?
B12 B16 B17 B13 -45.2(4) . . . . ?
B19 B16 B17 B13 -104.1(4) . . . . ?
B20 B16 B17 B14 -108.9(5) . . . . ?
B13 B16 B17 B14 45.3(4) . . . . ?
B12 B16 B17 B14 0.1(5) . . . . ?
B19 B16 B17 B14 -58.8(4) . . . . ?
B20 B16 B17 B18 -50.9(4) . . . . ?
B13 B16 B17 B18 103.3(4) . . . . ?
B12 B16 B17 B18 58.2(4) . . . . ?
B19 B16 B17 B18 -0.8(4) . . . . ?
B11 B14 B18 B20 80.0(6) . . . . ?
B17 B14 B18 B20 -23.0(5) . . . . ?
B15 B14 B18 B20 104.2(5) . . . . ?
B13 B14 B18 B20 21.4(6) . . . . ?
B11 B14 B18 B15 -24.2(4) . . . . ?
B17 B14 B18 B15 -127.2(5) . . . . ?
B13 B14 B18 B15 -82.7(4) . . . . ?
B11 B14 B18 B17 102.9(5) . . . . ?
B15 B14 B18 B17 127.2(5) . . . . ?
B13 B14 B18 B17 44.4(4) . . . . ?
B11 B14 B18 B19 20.3(6) . . . . ?
B17 B14 B18 B19 -82.6(4) . . . . ?
B15 B14 B18 B19 44.6(4) . . . . ?
B13 B14 B18 B19 -38.2(5) . . . . ?
B11 B15 B18 B20 -80.7(6) . . . . ?
B19 B15 B18 B20 22.6(5) . . . . ?
B14 B15 B18 B20 -105.0(5) . . . . ?
B12 B15 B18 B20 -22.0(6) . . . . ?
B11 B15 B18 B14 24.3(4) . . . . ?
B19 B15 B18 B14 127.5(4) . . . . ?
B12 B15 B18 B14 83.0(4) . . . . ?
B11 B15 B18 B17 -21.2(6) . . . . ?
B19 B15 B18 B17 82.1(4) . . . . ?
B14 B15 B18 B17 -45.4(4) . . . . ?
B12 B15 B18 B17 37.6(5) . . . . ?
B11 B15 B18 B19 -103.3(5) . . . . ?
B14 B15 B18 B19 -127.5(4) . . . . ?
B12 B15 B18 B19 -44.5(4) . . . . ?
B13 B17 B18 B20 109.2(5) . . . . ?
B14 B17 B18 B20 154.7(5) . . . . ?
B16 B17 B18 B20 51.0(4) . . . . ?
B20 B17 B18 B14 -154.7(5) . . . . ?
B13 B17 B18 B14 -45.6(4) . . . . ?
B16 B17 B18 B14 -103.8(4) . . . . ?
B20 B17 B18 B15 -109.0(5) . . . . ?
B13 B17 B18 B15 0.2(5) . . . . ?
B14 B17 B18 B15 45.8(4) . . . . ?
B16 B17 B18 B15 -58.0(4) . . . . ?
B20 B17 B18 B19 -50.2(4) . . . . ?
B13 B17 B18 B19 59.0(4) . . . . ?
B14 B17 B18 B19 104.6(4) . . . . ?
B16 B17 B18 B19 0.8(4) . . . . ?
B11 B15 B19 B20 80.9(6) . . . . ?
B18 B15 B19 B20 -22.6(5) . . . . ?
B14 B15 B19 B20 21.5(6) . . . . ?
B12 B15 B19 B20 104.6(5) . . . . ?
B11 B15 B19 B12 -23.7(4) . . . . ?
B18 B15 B19 B12 -127.2(4) . . . . ?
B14 B15 B19 B12 -83.2(4) . . . . ?
B11 B15 B19 B16 20.9(6) . . . . ?
B18 B15 B19 B16 -82.6(5) . . . . ?
B14 B15 B19 B16 -38.5(5) . . . . ?
B12 B15 B19 B16 44.6(4) . . . . ?
B11 B15 B19 B18 103.5(5) . . . . ?
B14 B15 B19 B18 44.0(4) . . . . ?
B12 B15 B19 B18 127.2(4) . . . . ?
B11 B12 B19 B20 -80.3(6) . . . . ?
B16 B12 B19 B20 23.1(4) . . . . ?
B13 B12 B19 B20 -21.0(5) . . . . ?
B15 B12 B19 B20 -104.1(5) . . . . ?
B11 B12 B19 B15 23.9(4) . . . . ?
B16 B12 B19 B15 127.3(5) . . . . ?
B13 B12 B19 B15 83.1(4) . . . . ?
B11 B12 B19 B16 -103.4(5) . . . . ?
B13 B12 B19 B16 -44.2(4) . . . . ?
B15 B12 B19 B16 -127.3(5) . . . . ?
B11 B12 B19 B18 -20.6(6) . . . . ?
B16 B12 B19 B18 82.8(4) . . . . ?
B13 B12 B19 B18 38.6(5) . . . . ?
B15 B12 B19 B18 -44.5(4) . . . . ?
B13 B16 B19 B20 -109.2(5) . . . . ?
B12 B16 B19 B20 -154.7(5) . . . . ?
B17 B16 B19 B20 -49.8(4) . . . . ?
B20 B16 B19 B15 109.2(5) . . . . ?
B13 B16 B19 B15 0.0(6) . . . . ?
B12 B16 B19 B15 -45.5(4) . . . . ?
B17 B16 B19 B15 59.4(5) . . . . ?
B20 B16 B19 B12 154.7(5) . . . . ?
B13 B16 B19 B12 45.5(4) . . . . ?
B17 B16 B19 B12 104.9(4) . . . . ?
B20 B16 B19 B18 50.6(4) . . . . ?
B13 B16 B19 B18 -58.6(5) . . . . ?
B12 B16 B19 B18 -104.1(4) . . . . ?
B17 B16 B19 B18 0.8(4) . . . . ?
B14 B18 B19 B20 109.8(5) . . . . ?
B15 B18 B19 B20 155.2(5) . . . . ?
B17 B18 B19 B20 50.0(4) . . . . ?
B20 B18 B19 B15 -155.2(5) . . . . ?
B14 B18 B19 B15 -45.4(4) . . . . ?
B17 B18 B19 B15 -105.1(4) . . . . ?
B20 B18 B19 B12 -109.7(5) . . . . ?
B14 B18 B19 B12 0.1(5) . . . . ?
B15 B18 B19 B12 45.5(4) . . . . ?
B17 B18 B19 B12 -59.7(4) . . . . ?
B20 B18 B19 B16 -50.8(4) . . . . ?
B14 B18 B19 B16 59.0(5) . . . . ?
B15 B18 B19 B16 104.4(4) . . . . ?
B17 B18 B19 B16 -0.8(4) . . . . ?
B13 B17 B20 B19 -32.8(6) . . . . ?
B14 B17 B20 B19 33.8(6) . . . . ?
B18 B17 B20 B19 57.0(4) . . . . ?
B16 B17 B20 B19 -56.5(4) . . . . ?
B13 B17 B20 B18 -89.8(5) . . . . ?
B14 B17 B20 B18 -23.2(5) . . . . ?
B16 B17 B20 B18 -113.5(5) . . . . ?
B13 B17 B20 B16 23.7(4) . . . . ?
B14 B17 B20 B16 90.3(5) . . . . ?
B18 B17 B20 B16 113.5(5) . . . . ?
B15 B19 B20 B17 -33.9(6) . . . . ?
B12 B19 B20 B17 33.1(6) . . . . ?
B16 B19 B20 B17 56.7(4) . . . . ?
B18 B19 B20 B17 -57.0(4) . . . . ?
B15 B19 B20 B18 23.1(5) . . . . ?
B12 B19 B20 B18 90.0(5) . . . . ?
B16 B19 B20 B18 113.7(4) . . . . ?
B15 B19 B20 B16 -90.6(5) . . . . ?
B12 B19 B20 B16 -23.6(4) . . . . ?
B18 B19 B20 B16 -113.7(4) . . . . ?
B14 B18 B20 B17 23.9(5) . . . . ?
B15 B18 B20 B17 91.0(5) . . . . ?
B19 B18 B20 B17 114.2(5) . . . . ?
B14 B18 B20 B19 -90.3(5) . . . . ?
B15 B18 B20 B19 -23.2(5) . . . . ?
B17 B18 B20 B19 -114.2(5) . . . . ?
B14 B18 B20 B16 -33.4(6) . . . . ?
B15 B18 B20 B16 33.8(6) . . . . ?
B17 B18 B20 B16 -57.2(4) . . . . ?
B19 B18 B20 B16 56.9(4) . . . . ?
B13 B16 B20 B17 -24.1(5) . . . . ?
B12 B16 B20 B17 -90.9(5) . . . . ?
B19 B16 B20 B17 -114.5(4) . . . . ?
B13 B16 B20 B19 90.4(5) . . . . ?
B12 B16 B20 B19 23.7(4) . . . . ?
B17 B16 B20 B19 114.5(4) . . . . ?
B13 B16 B20 B18 33.2(6) . . . . ?
B12 B16 B20 B18 -33.6(6) . . . . ?
B19 B16 B20 B18 -57.2(4) . . . . ?
B17 B16 B20 B18 57.3(4) . . . . ?
C41 N1 C37 C38 44.0(6) . . . . ?
C49 N1 C37 C38 162.7(4) . . . . ?
C45 N1 C37 C38 -77.6(5) . . . . ?
N1 C37 C38 C39 166.3(4) . . . . ?
C37 C38 C39 C40 -178.6(5) . . . . ?
C49 N1 C41 C42 -57.9(6) . . . . ?
C45 N1 C41 C42 -179.2(5) . . . . ?
C37 N1 C41 C42 60.3(6) . . . . ?
N1 C41 C42 C43 -165.6(5) . . . . ?
C41 C42 C43 C44 -172.8(5) . . . . ?
C41 N1 C45 C46 55.5(6) . . . . ?
C49 N1 C45 C46 -63.9(6) . . . . ?
C37 N1 C45 C46 178.9(4) . . . . ?
N1 C45 C46 C47 157.6(5) . . . . ?
C45 C46 C47 C48 167.7(5) . . . . ?
C41 N1 C49 C50 -172.4(5) . . . . ?
C45 N1 C49 C50 -51.7(6) . . . . ?
C37 N1 C49 C50 66.0(6) . . . . ?
N1 C49 C50 C51 -161.7(5) . . . . ?
C49 C50 C51 C52 176.1(6) . . . . ?
C65A N2A C53A C54A -55.3(8) . . . . ?
C61A N2A C53A C54A -175.1(6) . . . . ?
C57A N2A C53A C54A 64.9(8) . . . . ?
N2A C53A C54A C55A -178.9(6) . . . . ?
C53A C54A C55A C56A -176.8(6) . . . . ?
C53A N2A C57A C58A 171.6(6) . . . . ?
C65A N2A C57A C58A -66.2(8) . . . . ?
C61A N2A C57A C58A 52.7(8) . . . . ?
N2A C57A C58A C59A 166.7(6) . . . . ?
C57A C58A C59A C60A -175.1(7) . . . . ?
C53A N2A C61A C62A -62.1(8) . . . . ?
C65A N2A C61A C62A 175.5(6) . . . . ?
C57A N2A C61A C62A 56.0(9) . . . . ?
N2A C61A C62A C63A 177.9(7) . . . . ?
C61A C62A C63A C64A 62.2(13) . . . . ?
C53A N2A C65A C66A -51.5(8) . . . . ?
C61A N2A C65A C66A 68.7(8) . . . . ?
C57A N2A C65A C66A -170.8(6) . . . . ?
N2A C65A C66A C67A -159.0(7) . . . . ?
C65A C66A C67A C68A -54.0(10) . . . . ?
C65B N2B C53B C54B 53(4) . . . . ?
C61B N2B C53B C54B -72(4) . . . . ?
C57B N2B C53B C54B 170(3) . . . . ?
N2B C53B C54B C55B 150(3) . . . . ?
C53B C54B C55B C56B 149(3) . . . . ?
C65B N2B C57B C58B -172(3) . . . . ?
C61B N2B C57B C58B -48(3) . . . . ?
C53B N2B C57B C58B 72(3) . . . . ?
N2B C57B C58B C59B -153(3) . . . . ?
C57B C58B C59B C60B -80(4) . . . . ?
C65B N2B C61B C62B 53(4) . . . . ?
C53B N2B C61B C62B 175(3) . . . . ?
C57B N2B C61B C62B -69(4) . . . . ?
N2B C61B C62B C63B 169(3) . . . . ?
C61B C62B C63B C64B -169(5) . . . . ?
C61B N2B C65B C66B 172(3) . . . . ?
C53B N2B C65B C66B 49(4) . . . . ?
C57B N2B C65B C66B -66(4) . . . . ?
N2B C65B C66B C67B -157(3) . . . . ?
C65B C66B C67B C68B -145(4) . . . . ?
