#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:08:38 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302611 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/91/7719111.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_7719111
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         'C21 H30 B10 P, C16 H36 N'
_chemical_formula_sum            'C37 H66 B10 N P'
_chemical_formula_weight         663.97
_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
;
2025-06-04 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.264(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7560(11)
_cell_length_b                   18.4904(16)
_cell_length_c                   23.185(2)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.5623
_cell_measurement_theta_min      2.3905
_cell_measurement_wavelength     0.710730
_cell_volume                     4115.5(7)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.1019137
_diffrn_orient_matrix_UB_12      0.0083392
_diffrn_orient_matrix_UB_13      0.0135914
_diffrn_orient_matrix_UB_21      0.0120159
_diffrn_orient_matrix_UB_22      -0.0519209
_diffrn_orient_matrix_UB_23      0.0118993
_diffrn_orient_matrix_UB_31      0.0178914
_diffrn_orient_matrix_UB_32      -0.0126318
_diffrn_orient_matrix_UB_33      -0.0399371
_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  0.0808
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29744
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.203
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.931
_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    1.072
_exptl_crystal_description       stick
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.087
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8412
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0797P)²+7.6122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2314
_reflns_number_gt                6105
_reflns_number_total             8412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt01302j2.cif
_cod_data_source_block           ZH142x1
_cod_depositor_comments
'Adding full bibliography for 7719107--7719112.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719111
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.57189(8) 0.23629(4) 0.41394(3) 0.01528(19) Uani 1 1 d . . . . .
C1 C 0.5192(3) 0.14366(16) 0.39291(13) 0.0202(6) Uani 1 1 d . . . . .
C2 C 0.4197(3) 0.12671(18) 0.34269(13) 0.0265(7) Uani 1 1 d . . . . .
C3 C 0.3940(4) 0.0538(2) 0.32971(16) 0.0375(9) Uani 1 1 d . . . . .
H3 H 0.327759 0.041568 0.295891 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4600(5) -0.0010(2) 0.3636(2) 0.0484(11) Uani 1 1 d . . . . .
H4 H 0.438462 -0.050011 0.353691 0.058 Uiso 1 1 calc R U . . .
C5 C 0.5584(5) 0.01583(19) 0.41243(19) 0.0446(10) Uani 1 1 d . . . . .
H5 H 0.605322 -0.021589 0.436202 0.054 Uiso 1 1 calc R U . . .
C6 C 0.5877(4) 0.08729(17) 0.42634(15) 0.0290(7) Uani 1 1 d . . . . .
H6 H 0.656487 0.098504 0.459576 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3366(4) 0.1815(2) 0.30322(14) 0.0328(8) Uani 1 1 d . . . . .
H7A H 0.240285 0.181664 0.310010 0.049 Uiso 1 1 calc R U . . .
H7B H 0.337730 0.168958 0.262236 0.049 Uiso 1 1 calc R U . . .
H7C H 0.377561 0.229558 0.311662 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6872(3) 0.22999(15) 0.48477(12) 0.0184(6) Uani 1 1 d . . . . .
C9 C 0.6414(3) 0.20928(17) 0.53694(13) 0.0237(7) Uani 1 1 d . . . . .
C10 C 0.7397(4) 0.2095(2) 0.58866(14) 0.0332(8) Uani 1 1 d . . . . .
H10 H 0.711346 0.196020 0.624270 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8769(4) 0.2288(2) 0.58975(14) 0.0381(9) Uani 1 1 d . . . . .
H11 H 0.940989 0.228618 0.625783 0.046 Uiso 1 1 calc R U . . .
C12 C 0.9213(4) 0.2485(2) 0.53858(14) 0.0342(8) Uani 1 1 d . . . . .
H12 H 1.015717 0.261387 0.539112 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8260(3) 0.24907(18) 0.48639(13) 0.0248(7) Uani 1 1 d . . . . .
H13 H 0.856044 0.262742 0.451146 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4959(4) 0.1859(2) 0.54034(14) 0.0337(8) Uani 1 1 d . . . . .
H14A H 0.495022 0.162605 0.578260 0.051 Uiso 1 1 calc R U . . .
H14B H 0.463119 0.151501 0.508700 0.051 Uiso 1 1 calc R U . . .
H14C H 0.434412 0.228168 0.536291 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4179(3) 0.28469(16) 0.42822(12) 0.0202(6) Uani 1 1 d . . . . .
C16 C 0.4246(4) 0.35706(17) 0.44710(14) 0.0259(7) Uani 1 1 d . . . . .
C17 C 0.3021(4) 0.3898(2) 0.45647(17) 0.0381(9) Uani 1 1 d . . . . .
H17 H 0.305202 0.438794 0.469062 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1763(4) 0.3539(2) 0.44817(18) 0.0431(10) Uani 1 1 d . . . . .
H18 H 0.094082 0.378356 0.453844 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1708(4) 0.2824(2) 0.43162(16) 0.0380(9) Uani 1 1 d . . . . .
H19 H 0.085220 0.256742 0.426774 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2906(3) 0.24829(18) 0.42209(13) 0.0260(7) Uani 1 1 d . . . . .
H20 H 0.286435 0.198737 0.411084 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5575(4) 0.39989(18) 0.45817(17) 0.0357(8) Uani 1 1 d . . . . .
H21A H 0.587123 0.410217 0.420794 0.054 Uiso 1 1 calc R U . . .
H21B H 0.630009 0.371946 0.483318 0.054 Uiso 1 1 calc R U . . .
H21C H 0.542054 0.445460 0.477632 0.054 Uiso 1 1 calc R U . . .
B1 B 0.6589(4) 0.27968(18) 0.35557(13) 0.0184(7) Uani 1 1 d . . . . .
B2 B 0.8120(4) 0.26310(18) 0.33270(14) 0.0194(7) Uani 1 1 d . . . . .
H2 H 0.883171 0.220708 0.355971 0.023 Uiso 1 1 calc R U . . .
B3 B 0.6429(4) 0.25499(18) 0.28413(14) 0.0195(7) Uani 1 1 d . . . . .
H3A H 0.579379 0.206037 0.268498 0.023 Uiso 1 1 calc R U . . .
B4 B 0.5908(4) 0.34483(18) 0.30799(14) 0.0194(7) Uani 1 1 d . . . . .
H4A H 0.486082 0.367620 0.311306 0.023 Uiso 1 1 calc R U . . .
B5 B 0.7635(4) 0.35305(18) 0.35689(14) 0.0198(7) Uani 1 1 d . . . . .
H5A H 0.796584 0.382519 0.399288 0.024 Uiso 1 1 calc R U . . .
B6 B 0.7974(4) 0.27573(19) 0.25437(14) 0.0222(7) Uani 1 1 d . . . . .
H6A H 0.842135 0.234672 0.227420 0.027 Uiso 1 1 calc R U . . .
B7 B 0.6416(4) 0.33312(18) 0.23710(14) 0.0206(7) Uani 1 1 d . . . . .
H7 H 0.561297 0.337809 0.196226 0.025 Uiso 1 1 calc R U . . .
B8 B 0.7262(4) 0.40264(19) 0.28834(14) 0.0230(7) Uani 1 1 d . . . . .
H8 H 0.713884 0.462855 0.288683 0.028 Uiso 1 1 calc R U . . .
B9 B 0.8827(4) 0.34458(19) 0.30557(14) 0.0221(7) Uani 1 1 d . . . . .
H9 H 0.995440 0.358422 0.319570 0.026 Uiso 1 1 calc R U . . .
B10 B 0.8046(4) 0.36471(19) 0.23561(15) 0.0231(7) Uani 1 1 d . . . . .
H10A H 0.848098 0.390884 0.199218 0.028 Uiso 1 1 calc R U . . .
N1A N 0.8402(4) 0.0235(2) 0.24741(18) 0.0303(8) Uani 0.618(3) 1 d D . P A 1
C22A C 0.8920(8) 0.0682(4) 0.3028(3) 0.0567(9) Uani 0.618(3) 1 d D . P A 1
H22A H 0.919898 0.116487 0.290532 0.068 Uiso 0.618(3) 1 calc R U P A 1
H22B H 0.812953 0.075296 0.323685 0.068 Uiso 0.618(3) 1 calc R U P A 1
C23A C 1.0130(11) 0.0366(8) 0.3456(4) 0.0567(9) Uani 0.618(3) 1 d D . P A 1
H23A H 0.989065 -0.013186 0.356035 0.068 Uiso 0.618(3) 1 calc R U P A 1
H23B H 1.095739 0.033784 0.326464 0.068 Uiso 0.618(3) 1 calc R U P A 1
C24A C 1.0484(9) 0.0813(4) 0.4011(3) 0.0567(9) Uani 0.618(3) 1 d D . P A 1
H24A H 1.074111 0.130543 0.390113 0.068 Uiso 0.618(3) 1 calc R U P A 1
H24B H 0.963579 0.085647 0.418723 0.068 Uiso 0.618(3) 1 calc R U P A 1
C25A C 1.1634(9) 0.0527(4) 0.4466(3) 0.0567(9) Uani 0.618(3) 1 d D . P A 1
H25A H 1.159629 -0.000290 0.446828 0.085 Uiso 0.618(3) 1 calc R U P A 1
H25B H 1.152745 0.071149 0.485173 0.085 Uiso 0.618(3) 1 calc R U P A 1
H25C H 1.253261 0.068392 0.437688 0.085 Uiso 0.618(3) 1 calc R U P A 1
C26A C 0.8259(8) -0.0559(3) 0.2624(3) 0.0416(7) Uani 0.618(3) 1 d D . P A 1
H26A H 0.919630 -0.075638 0.277901 0.050 Uiso 0.618(3) 1 calc R U P A 1
H26B H 0.788251 -0.082648 0.226063 0.050 Uiso 0.618(3) 1 calc R U P A 1
C27A C 0.7310(7) -0.0695(3) 0.3077(3) 0.0416(7) Uani 0.618(3) 1 d D . P A 1
H27A H 0.732444 -0.026082 0.332789 0.050 Uiso 0.618(3) 1 calc R U P A 1
H27B H 0.634284 -0.076231 0.286666 0.050 Uiso 0.618(3) 1 calc R U P A 1
C28A C 0.7716(7) -0.1329(3) 0.3453(3) 0.0416(7) Uani 0.618(3) 1 d D . P A 1
H28A H 0.706632 -0.137996 0.373366 0.050 Uiso 0.618(3) 1 calc R U P A 1
H28B H 0.866273 -0.125215 0.368185 0.050 Uiso 0.618(3) 1 calc R U P A 1
C29A C 0.7701(7) -0.2021(3) 0.3100(3) 0.0416(7) Uani 0.618(3) 1 d D . P A 1
H29A H 0.680183 -0.206748 0.283565 0.062 Uiso 0.618(3) 1 calc R U P A 1
H29B H 0.783995 -0.243625 0.336645 0.062 Uiso 0.618(3) 1 calc R U P A 1
H29C H 0.845040 -0.200545 0.286953 0.062 Uiso 0.618(3) 1 calc R U P A 1
C30A C 0.9446(6) 0.0271(3) 0.2065(3) 0.0373(16) Uani 0.618(3) 1 d D . P A 1
H30A H 1.034553 0.008859 0.228355 0.045 Uiso 0.618(3) 1 calc R U P A 1
H30B H 0.913736 -0.007356 0.174122 0.045 Uiso 0.618(3) 1 calc R U P A 1
C31A C 0.9726(7) 0.0980(3) 0.1796(3) 0.0445(16) Uani 0.618(3) 1 d D . P A 1
H31A H 1.015159 0.131918 0.210761 0.053 Uiso 0.618(3) 1 calc R U P A 1
H31B H 0.883725 0.119238 0.159477 0.053 Uiso 0.618(3) 1 calc R U P A 1
C32A C 1.0699(17) 0.0876(12) 0.1360(6) 0.052(5) Uani 0.618(3) 1 d D . P A 1
H32A H 1.103679 0.135745 0.126151 0.062 Uiso 0.618(3) 1 calc R U P A 1
H32B H 1.151820 0.059651 0.155402 0.062 Uiso 0.618(3) 1 calc R U P A 1
C33A C 1.0089(16) 0.0500(7) 0.0800(5) 0.086(4) Uani 0.618(3) 1 d D . P A 1
H33A H 0.986608 -0.000163 0.088527 0.128 Uiso 0.618(3) 1 calc R U P A 1
H33B H 1.076390 0.050475 0.053408 0.128 Uiso 0.618(3) 1 calc R U P A 1
H33C H 0.923721 0.074999 0.061605 0.128 Uiso 0.618(3) 1 calc R U P A 1
C34A C 0.7047(6) 0.0587(4) 0.2200(3) 0.0454(7) Uani 0.618(3) 1 d D . P A 1
H34A H 0.643769 0.059075 0.249871 0.054 Uiso 0.618(3) 1 calc R U P A 1
H34B H 0.725285 0.109761 0.211977 0.054 Uiso 0.618(3) 1 calc R U P A 1
C35A C 0.6259(7) 0.0293(3) 0.1675(3) 0.0454(7) Uani 0.618(3) 1 d D . P A 1
H35A H 0.607539 -0.022310 0.174608 0.054 Uiso 0.618(3) 1 calc R U P A 1
H35B H 0.684054 0.031192 0.136660 0.054 Uiso 0.618(3) 1 calc R U P A 1
C36A C 0.4885(6) 0.0655(3) 0.1442(3) 0.0454(7) Uani 0.618(3) 1 d D . P A 1
H36A H 0.438086 0.037474 0.110579 0.054 Uiso 0.618(3) 1 calc R U P A 1
H36B H 0.430416 0.066557 0.175070 0.054 Uiso 0.618(3) 1 calc R U P A 1
C37A C 0.5122(8) 0.1409(3) 0.1250(3) 0.0454(7) Uani 0.618(3) 1 d D . P A 1
H37A H 0.542085 0.171425 0.159492 0.068 Uiso 0.618(3) 1 calc R U P A 1
H37B H 0.425525 0.160098 0.102239 0.068 Uiso 0.618(3) 1 calc R U P A 1
H37C H 0.584650 0.140695 0.100610 0.068 Uiso 0.618(3) 1 calc R U P A 1
N1B N 0.8315(6) 0.0309(3) 0.2533(3) 0.0303(8) Uani 0.382(3) 1 d D . P A 2
C22B C 0.8624(11) 0.0607(6) 0.3162(4) 0.0567(9) Uani 0.382(3) 1 d D . P A 2
H22C H 0.853660 0.113993 0.314183 0.068 Uiso 0.382(3) 1 calc R U P A 2
H22D H 0.789417 0.042583 0.337276 0.068 Uiso 0.382(3) 1 calc R U P A 2
C23B C 1.0030(16) 0.0424(14) 0.3526(5) 0.0567(9) Uani 0.382(3) 1 d D . P A 2
H23C H 1.075835 0.072070 0.339217 0.068 Uiso 0.382(3) 1 calc R U P A 2
H23D H 1.024500 -0.009113 0.346815 0.068 Uiso 0.382(3) 1 calc R U P A 2
C24B C 1.0046(12) 0.0565(7) 0.4173(4) 0.0567(9) Uani 0.382(3) 1 d D . P A 2
H24C H 0.992058 0.108959 0.423014 0.068 Uiso 0.382(3) 1 calc R U P A 2
H24D H 0.924259 0.031265 0.428965 0.068 Uiso 0.382(3) 1 calc R U P A 2
C25B C 1.1348(13) 0.0325(7) 0.4569(5) 0.0567(9) Uani 0.382(3) 1 d D . P A 2
H25D H 1.191390 0.003656 0.434453 0.085 Uiso 0.382(3) 1 calc R U P A 2
H25E H 1.110502 0.003121 0.488742 0.085 Uiso 0.382(3) 1 calc R U P A 2
H25F H 1.187961 0.074971 0.473281 0.085 Uiso 0.382(3) 1 calc R U P A 2
C26B C 0.8474(12) -0.0506(4) 0.2527(4) 0.0416(7) Uani 0.382(3) 1 d D . P A 2
H26C H 0.948217 -0.061941 0.259980 0.050 Uiso 0.382(3) 1 calc R U P A 2
H26D H 0.808195 -0.068034 0.212831 0.050 Uiso 0.382(3) 1 calc R U P A 2
C27B C 0.7796(11) -0.0939(4) 0.2967(4) 0.0416(7) Uani 0.382(3) 1 d D . P A 2
H27C H 0.818074 -0.077177 0.336837 0.050 Uiso 0.382(3) 1 calc R U P A 2
H27D H 0.678220 -0.084125 0.289259 0.050 Uiso 0.382(3) 1 calc R U P A 2
C28B C 0.8022(11) -0.1724(4) 0.2931(4) 0.0416(7) Uani 0.382(3) 1 d D . P A 2
H28C H 0.903067 -0.181809 0.295950 0.050 Uiso 0.382(3) 1 calc R U P A 2
H28D H 0.754281 -0.190157 0.254444 0.050 Uiso 0.382(3) 1 calc R U P A 2
C29B C 0.7491(11) -0.2144(5) 0.3411(5) 0.0416(7) Uani 0.382(3) 1 d D . P A 2
H29D H 0.787522 -0.193359 0.379314 0.062 Uiso 0.382(3) 1 calc R U P A 2
H29E H 0.778495 -0.265060 0.340158 0.062 Uiso 0.382(3) 1 calc R U P A 2
H29F H 0.647198 -0.212005 0.334625 0.062 Uiso 0.382(3) 1 calc R U P A 2
C30B C 0.9374(10) 0.0623(4) 0.2199(4) 0.041(3) Uani 0.382(3) 1 d D . P A 2
H30C H 0.924293 0.115399 0.218785 0.049 Uiso 0.382(3) 1 calc R U P A 2
H30D H 1.030851 0.052916 0.243405 0.049 Uiso 0.382(3) 1 calc R U P A 2
C31B C 0.9403(10) 0.0379(6) 0.1586(4) 0.046(3) Uani 0.382(3) 1 d D . P A 2
H31C H 0.850253 0.049393 0.133188 0.055 Uiso 0.382(3) 1 calc R U P A 2
H31D H 0.953648 -0.015194 0.158075 0.055 Uiso 0.382(3) 1 calc R U P A 2
C32B C 1.058(3) 0.075(2) 0.1349(7) 0.057(8) Uani 0.382(3) 1 d D . P A 2
H32C H 1.042235 0.127824 0.135588 0.068 Uiso 0.382(3) 1 calc R U P A 2
H32D H 1.146179 0.064529 0.161797 0.068 Uiso 0.382(3) 1 calc R U P A 2
C33B C 1.074(2) 0.0536(14) 0.0741(7) 0.075(6) Uani 0.382(3) 1 d D . P A 2
H33D H 1.102712 0.002909 0.073946 0.112 Uiso 0.382(3) 1 calc R U P A 2
H33E H 1.144103 0.084328 0.061100 0.112 Uiso 0.382(3) 1 calc R U P A 2
H33F H 0.984343 0.059700 0.047439 0.112 Uiso 0.382(3) 1 calc R U P A 2
C34B C 0.6880(8) 0.0590(7) 0.2309(4) 0.0454(7) Uani 0.382(3) 1 d D . P A 2
H34C H 0.624173 0.018395 0.234708 0.054 Uiso 0.382(3) 1 calc R U P A 2
H34D H 0.670455 0.096017 0.259617 0.054 Uiso 0.382(3) 1 calc R U P A 2
C35B C 0.6394(8) 0.0894(6) 0.1753(4) 0.0454(7) Uani 0.382(3) 1 d D . P A 2
H35C H 0.683930 0.063118 0.146371 0.054 Uiso 0.382(3) 1 calc R U P A 2
H35D H 0.672205 0.140120 0.176007 0.054 Uiso 0.382(3) 1 calc R U P A 2
C36B C 0.4837(8) 0.0894(5) 0.1535(5) 0.0454(7) Uani 0.382(3) 1 d D . P A 2
H36C H 0.456659 0.046633 0.128288 0.054 Uiso 0.382(3) 1 calc R U P A 2
H36D H 0.433562 0.087340 0.187010 0.054 Uiso 0.382(3) 1 calc R U P A 2
C37B C 0.4471(12) 0.1573(5) 0.1192(5) 0.0454(7) Uani 0.382(3) 1 d D . P A 2
H37D H 0.483554 0.199084 0.143172 0.068 Uiso 0.382(3) 1 calc R U P A 2
H37E H 0.345588 0.161307 0.108468 0.068 Uiso 0.382(3) 1 calc R U P A 2
H37F H 0.488168 0.156109 0.083634 0.068 Uiso 0.382(3) 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'
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
C8 P1 C15 105.27(13) . . ?
C8 P1 C1 106.24(13) . . ?
C15 P1 C1 107.78(14) . . ?
C8 P1 B1 112.77(14) . . ?
C15 P1 B1 114.09(14) . . ?
C1 P1 B1 110.23(14) . . ?
C6 C1 C2 118.9(3) . . ?
C6 C1 P1 117.8(2) . . ?
C2 C1 P1 123.2(2) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 C7 117.6(3) . . ?
C1 C2 C7 124.7(3) . . ?
C4 C3 C2 122.8(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 119.9(3) . . ?
C13 C8 P1 116.7(2) . . ?
C9 C8 P1 123.4(2) . . ?
C10 C9 C8 117.4(3) . . ?
C10 C9 C14 117.9(3) . . ?
C8 C9 C14 124.7(3) . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C8 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.8(3) . . ?
C20 C15 P1 119.3(2) . . ?
C16 C15 P1 121.8(2) . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 C21 118.9(3) . . ?
C15 C16 C21 123.1(3) . . ?
C18 C17 C16 122.5(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 119.5(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C15 121.7(3) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
B4 B1 B5 66.8(2) . . ?
B4 B1 B3 66.25(19) . . ?
B5 B1 B3 100.5(2) . . ?
B4 B1 B2 101.0(2) . . ?
B5 B1 B2 65.8(2) . . ?
B3 B1 B2 65.2(2) . . ?
B4 B1 P1 126.4(2) . . ?
B5 B1 P1 132.0(2) . . ?
B3 B1 P1 127.3(2) . . ?
B2 B1 P1 132.5(2) . . ?
B1 B2 B6 111.9(2) . . ?
B1 B2 B9 111.6(2) . . ?
B6 B2 B9 60.81(19) . . ?
B1 B2 B3 57.36(18) . . ?
B6 B2 B3 59.51(18) . . ?
B9 B2 B3 102.2(2) . . ?
B1 B2 B5 56.97(19) . . ?
B6 B2 B5 102.1(2) . . ?
B9 B2 B5 59.38(19) . . ?
B3 B2 B5 90.5(2) . . ?
B1 B2 H2 118.7 . . ?
B6 B2 H2 120.3 . . ?
B9 B2 H2 120.4 . . ?
B3 B2 H2 130.7 . . ?
B5 B2 H2 131.0 . . ?
B1 B3 B6 112.2(2) . . ?
B1 B3 B7 111.3(2) . . ?
B6 B3 B7 61.1(2) . . ?
B1 B3 B2 57.45(18) . . ?
B6 B3 B2 59.72(18) . . ?
B7 B3 B2 102.4(2) . . ?
B1 B3 B4 56.60(18) . . ?
B6 B3 B4 102.5(2) . . ?
B7 B3 B4 59.36(18) . . ?
B2 B3 B4 90.5(2) . . ?
B1 B3 H3A 118.8 . . ?
B6 B3 H3A 119.9 . . ?
B7 B3 H3A 120.4 . . ?
B2 B3 H3A 130.6 . . ?
B4 B3 H3A 131.1 . . ?
B1 B4 B7 111.6(2) . . ?
B1 B4 B8 111.4(2) . . ?
B7 B4 B8 60.98(19) . . ?
B1 B4 B3 57.15(18) . . ?
B7 B4 B3 59.17(18) . . ?
B8 B4 B3 101.7(2) . . ?
B1 B4 B5 56.78(18) . . ?
B7 B4 B5 101.4(2) . . ?
B8 B4 B5 59.05(18) . . ?
B3 B4 B5 89.3(2) . . ?
B1 B4 H4A 118.8 . . ?
B7 B4 H4A 120.5 . . ?
B8 B4 H4A 120.5 . . ?
B3 B4 H4A 131.4 . . ?
B5 B4 H4A 131.7 . . ?
B1 B5 B9 111.9(2) . . ?
B1 B5 B8 111.3(2) . . ?
B9 B5 B8 61.4(2) . . ?
B1 B5 B2 57.24(19) . . ?
B9 B5 B2 59.53(19) . . ?
B8 B5 B2 102.2(2) . . ?
B1 B5 B4 56.42(18) . . ?
B9 B5 B4 102.1(2) . . ?
B8 B5 B4 59.31(18) . . ?
B2 B5 B4 89.7(2) . . ?
B1 B5 H5A 118.9 . . ?
B9 B5 H5A 120.0 . . ?
B8 B5 H5A 120.3 . . ?
B2 B5 H5A 131.0 . . ?
B4 B5 H5A 131.5 . . ?
B10 B6 B3 112.1(3) . . ?
B10 B6 B2 112.4(2) . . ?
B3 B6 B2 60.77(19) . . ?
B10 B6 B9 57.43(19) . . ?
B3 B6 B9 102.3(2) . . ?
B2 B6 B9 59.70(18) . . ?
B10 B6 B7 57.2(2) . . ?
B3 B6 B7 59.47(19) . . ?
B2 B6 B7 101.9(2) . . ?
B9 B6 B7 90.1(2) . . ?
B10 B6 H6A 118.3 . . ?
B3 B6 H6A 120.2 . . ?
B2 B6 H6A 120.2 . . ?
B9 B6 H6A 130.9 . . ?
B7 B6 H6A 131.2 . . ?
B10 B7 B3 112.4(2) . . ?
B10 B7 B4 112.7(2) . . ?
B3 B7 B4 61.46(18) . . ?
B10 B7 B6 57.5(2) . . ?
B3 B7 B6 59.41(19) . . ?
B4 B7 B6 102.7(2) . . ?
B10 B7 B8 57.3(2) . . ?
B3 B7 B8 102.4(2) . . ?
B4 B7 B8 59.70(19) . . ?
B6 B7 B8 90.2(2) . . ?
B10 B7 H7 118.1 . . ?
B3 B7 H7 120.0 . . ?
B4 B7 H7 119.7 . . ?
B6 B7 H7 130.9 . . ?
B8 B7 H7 131.1 . . ?
B10 B8 B5 112.0(3) . . ?
B10 B8 B4 112.1(2) . . ?
B5 B8 B4 61.64(19) . . ?
B10 B8 B7 57.1(2) . . ?
B5 B8 B7 102.1(2) . . ?
B4 B8 B7 59.32(19) . . ?
B10 B8 B9 57.2(2) . . ?
B5 B8 B9 59.27(19) . . ?
B4 B8 B9 102.3(2) . . ?
B7 B8 B9 89.5(2) . . ?
B10 B8 H8 118.5 . . ?
B5 B8 H8 120.1 . . ?
B4 B8 H8 119.9 . . ?
B7 B8 H8 131.4 . . ?
B9 B8 H8 131.3 . . ?
B10 B9 B5 112.0(3) . . ?
B10 B9 B2 112.2(2) . . ?
B5 B9 B2 61.09(19) . . ?
B10 B9 B6 57.47(19) . . ?
B5 B9 B6 102.4(2) . . ?
B2 B9 B6 59.49(18) . . ?
B10 B9 B8 57.1(2) . . ?
B5 B9 B8 59.38(19) . . ?
B2 B9 B8 101.9(2) . . ?
B6 B9 B8 90.1(2) . . ?
B10 B9 H9 118.4 . . ?
B5 B9 H9 120.1 . . ?
B2 B9 H9 120.2 . . ?
B6 B9 H9 130.9 . . ?
B8 B9 H9 131.3 . . ?
B7 B10 B8 65.5(2) . . ?
B7 B10 B9 99.6(2) . . ?
B8 B10 B9 65.7(2) . . ?
B7 B10 B6 65.3(2) . . ?
B8 B10 B6 99.8(2) . . ?
B9 B10 B6 65.1(2) . . ?
B7 B10 H10A 130.2 . . ?
B8 B10 H10A 129.9 . . ?
B9 B10 H10A 130.2 . . ?
B6 B10 H10A 130.3 . . ?
C34A N1A C30A 110.8(4) . . ?
C34A N1A C26A 113.8(4) . . ?
C30A N1A C26A 106.6(4) . . ?
C34A N1A C22A 104.6(4) . . ?
C30A N1A C22A 110.1(4) . . ?
C26A N1A C22A 111.0(4) . . ?
C23A C22A N1A 116.2(5) . . ?
C23A C22A H22A 108.2 . . ?
N1A C22A H22A 108.2 . . ?
C23A C22A H22B 108.2 . . ?
N1A C22A H22B 108.2 . . ?
H22A C22A H22B 107.4 . . ?
C24A C23A C22A 112.3(6) . . ?
C24A C23A H23A 109.1 . . ?
C22A C23A H23A 109.1 . . ?
C24A C23A H23B 109.1 . . ?
C22A C23A H23B 109.1 . . ?
H23A C23A H23B 107.9 . . ?
C25A C24A C23A 115.8(6) . . ?
C25A C24A H24A 108.3 . . ?
C23A C24A H24A 108.3 . . ?
C25A C24A H24B 108.3 . . ?
C23A C24A H24B 108.3 . . ?
H24A C24A H24B 107.4 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
N1A C26A C27A 113.8(4) . . ?
N1A C26A H26A 108.8 . . ?
C27A C26A H26A 108.8 . . ?
N1A C26A H26B 108.8 . . ?
C27A C26A H26B 108.8 . . ?
H26A C26A H26B 107.7 . . ?
C28A C27A C26A 113.8(5) . . ?
C28A C27A H27A 108.8 . . ?
C26A C27A H27A 108.8 . . ?
C28A C27A H27B 108.8 . . ?
C26A C27A H27B 108.8 . . ?
H27A C27A H27B 107.7 . . ?
C27A C28A C29A 112.1(5) . . ?
C27A C28A H28A 109.2 . . ?
C29A C28A H28A 109.2 . . ?
C27A C28A H28B 109.2 . . ?
C29A C28A H28B 109.2 . . ?
H28A C28A H28B 107.9 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C31A C30A N1A 119.5(5) . . ?
C31A C30A H30A 107.4 . . ?
N1A C30A H30A 107.4 . . ?
C31A C30A H30B 107.4 . . ?
N1A C30A H30B 107.4 . . ?
H30A C30A H30B 107.0 . . ?
C30A C31A C32A 110.4(9) . . ?
C30A C31A H31A 109.6 . . ?
C32A C31A H31A 109.6 . . ?
C30A C31A H31B 109.6 . . ?
C32A C31A H31B 109.6 . . ?
H31A C31A H31B 108.1 . . ?
C33A C32A C31A 115.9(10) . . ?
C33A C32A H32A 108.3 . . ?
C31A C32A H32A 108.3 . . ?
C33A C32A H32B 108.3 . . ?
C31A C32A H32B 108.3 . . ?
H32A C32A H32B 107.4 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C35A C34A N1A 119.6(5) . . ?
C35A C34A H34A 107.4 . . ?
N1A C34A H34A 107.4 . . ?
C35A C34A H34B 107.4 . . ?
N1A C34A H34B 107.4 . . ?
H34A C34A H34B 107.0 . . ?
C34A C35A C36A 116.5(5) . . ?
C34A C35A H35A 108.2 . . ?
C36A C35A H35A 108.2 . . ?
C34A C35A H35B 108.2 . . ?
C36A C35A H35B 108.2 . . ?
H35A C35A H35B 107.3 . . ?
C37A C36A C35A 110.2(5) . . ?
C37A C36A H36A 109.6 . . ?
C35A C36A H36A 109.6 . . ?
C37A C36A H36B 109.6 . . ?
C35A C36A H36B 109.6 . . ?
H36A C36A H36B 108.1 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C34B N1B C30B 111.8(5) . . ?
C34B N1B C26B 115.7(5) . . ?
C30B N1B C26B 107.2(5) . . ?
C34B N1B C22B 102.6(5) . . ?
C30B N1B C22B 108.2(5) . . ?
C26B N1B C22B 111.2(5) . . ?
C23B C22B N1B 116.9(6) . . ?
C23B C22B H22C 108.1 . . ?
N1B C22B H22C 108.1 . . ?
C23B C22B H22D 108.1 . . ?
N1B C22B H22D 108.1 . . ?
H22C C22B H22D 107.3 . . ?
C22B C23B C24B 111.1(8) . . ?
C22B C23B H23C 109.4 . . ?
C24B C23B H23C 109.4 . . ?
C22B C23B H23D 109.4 . . ?
C24B C23B H23D 109.4 . . ?
H23C C23B H23D 108.0 . . ?
C25B C24B C23B 114.4(7) . . ?
C25B C24B H24C 108.7 . . ?
C23B C24B H24C 108.7 . . ?
C25B C24B H24D 108.7 . . ?
C23B C24B H24D 108.7 . . ?
H24C C24B H24D 107.6 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
N1B C26B C27B 117.1(6) . . ?
N1B C26B H26C 108.0 . . ?
C27B C26B H26C 108.0 . . ?
N1B C26B H26D 108.0 . . ?
C27B C26B H26D 108.0 . . ?
H26C C26B H26D 107.3 . . ?
C28B C27B C26B 113.0(6) . . ?
C28B C27B H27C 109.0 . . ?
C26B C27B H27C 109.0 . . ?
C28B C27B H27D 109.0 . . ?
C26B C27B H27D 109.0 . . ?
H27C C27B H27D 107.8 . . ?
C27B C28B C29B 112.9(6) . . ?
C27B C28B H28C 109.0 . . ?
C29B C28B H28C 109.0 . . ?
C27B C28B H28D 109.0 . . ?
C29B C28B H28D 109.0 . . ?
H28C C28B H28D 107.8 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C31B C30B N1B 120.1(5) . . ?
C31B C30B H30C 107.3 . . ?
N1B C30B H30C 107.3 . . ?
C31B C30B H30D 107.3 . . ?
N1B C30B H30D 107.3 . . ?
H30C C30B H30D 106.9 . . ?
C30B C31B C32B 110.5(8) . . ?
C30B C31B H31C 109.6 . . ?
C32B C31B H31C 109.6 . . ?
C30B C31B H31D 109.6 . . ?
C32B C31B H31D 109.6 . . ?
H31C C31B H31D 108.1 . . ?
C33B C32B C31B 115.6(10) . . ?
C33B C32B H32C 108.4 . . ?
C31B C32B H32C 108.4 . . ?
C33B C32B H32D 108.4 . . ?
C31B C32B H32D 108.4 . . ?
H32C C32B H32D 107.4 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C35B C34B N1B 126.7(7) . . ?
C35B C34B H34C 105.6 . . ?
N1B C34B H34C 105.6 . . ?
C35B C34B H34D 105.6 . . ?
N1B C34B H34D 105.6 . . ?
H34C C34B H34D 106.1 . . ?
C34B C35B C36B 117.4(7) . . ?
C34B C35B H35C 107.9 . . ?
C36B C35B H35C 107.9 . . ?
C34B C35B H35D 107.9 . . ?
C36B C35B H35D 107.9 . . ?
H35C C35B H35D 107.2 . . ?
C37B C36B C35B 107.9(6) . . ?
C37B C36B H36C 110.1 . . ?
C35B C36B H36C 110.1 . . ?
C37B C36B H36D 110.1 . . ?
C35B C36B H36D 110.1 . . ?
H36C C36B H36D 108.4 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 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
P1 C8 1.821(3) . ?
P1 C15 1.829(3) . ?
P1 C1 1.829(3) . ?
P1 B1 1.898(3) . ?
C1 C6 1.396(4) . ?
C1 C2 1.412(4) . ?
C2 C3 1.394(5) . ?
C2 C7 1.502(5) . ?
C3 C4 1.371(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.394(4) . ?
C8 C9 1.415(4) . ?
C9 C10 1.396(4) . ?
C9 C14 1.500(5) . ?
C10 C11 1.381(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.397(4) . ?
C15 C16 1.406(4) . ?
C16 C17 1.392(5) . ?
C16 C21 1.502(5) . ?
C17 C18 1.378(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B1 B4 1.688(4) . ?
B1 B5 1.695(5) . ?
B1 B3 1.698(4) . ?
B1 B2 1.700(5) . ?
B2 B6 1.811(5) . ?
B2 B9 1.815(5) . ?
B2 B3 1.831(5) . ?
B2 B5 1.844(5) . ?
B2 H2 1.1200 . ?
B3 B6 1.808(5) . ?
B3 B7 1.809(5) . ?
B3 B4 1.850(5) . ?
B3 H3A 1.1200 . ?
B4 B7 1.812(5) . ?
B4 B8 1.819(5) . ?
B4 B5 1.862(5) . ?
B4 H4A 1.1200 . ?
B5 B9 1.813(5) . ?
B5 B8 1.815(5) . ?
B5 H5A 1.1200 . ?
B6 B10 1.706(5) . ?
B6 B9 1.836(5) . ?
B6 B7 1.839(5) . ?
B6 H6A 1.1200 . ?
B7 B10 1.700(5) . ?
B7 B8 1.843(5) . ?
B7 H7 1.1200 . ?
B8 B10 1.704(5) . ?
B8 B9 1.851(5) . ?
B8 H8 1.1200 . ?
B9 B10 1.706(5) . ?
B9 H9 1.1200 . ?
B10 H10A 1.1200 . ?
N1A C34A 1.508(5) . ?
N1A C30A 1.511(6) . ?
N1A C26A 1.521(5) . ?
N1A C22A 1.534(6) . ?
C22A C23A 1.518(8) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.515(9) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.494(8) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A C27A 1.538(8) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.474(8) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C29A 1.517(7) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A C31A 1.498(7) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.517(10) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.499(10) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A C35A 1.426(8) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.509(7) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.495(7) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
N1B C34B 1.497(5) . ?
N1B C30B 1.513(6) . ?
N1B C26B 1.515(6) . ?
N1B C22B 1.537(6) . ?
C22B C23B 1.514(8) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.520(9) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.496(8) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B C27B 1.535(8) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.473(8) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.521(8) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B C31B 1.498(7) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.517(11) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.500(10) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B C35B 1.408(8) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.513(7) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.495(8) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 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
C8 P1 C1 C6 -9.9(3) . . . . ?
C15 P1 C1 C6 -122.3(3) . . . . ?
B1 P1 C1 C6 112.6(3) . . . . ?
C8 P1 C1 C2 174.3(3) . . . . ?
C15 P1 C1 C2 61.9(3) . . . . ?
B1 P1 C1 C2 -63.2(3) . . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
P1 C1 C2 C3 176.6(3) . . . . ?
C6 C1 C2 C7 179.0(3) . . . . ?
P1 C1 C2 C7 -5.2(5) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C7 C2 C3 C4 -177.8(4) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C4 C5 C6 C1 1.0(6) . . . . ?
C2 C1 C6 C5 -1.6(5) . . . . ?
P1 C1 C6 C5 -177.6(3) . . . . ?
C15 P1 C8 C13 -132.2(2) . . . . ?
C1 P1 C8 C13 113.7(2) . . . . ?
B1 P1 C8 C13 -7.2(3) . . . . ?
C15 P1 C8 C9 45.8(3) . . . . ?
C1 P1 C8 C9 -68.4(3) . . . . ?
B1 P1 C8 C9 170.8(3) . . . . ?
C13 C8 C9 C10 0.5(5) . . . . ?
P1 C8 C9 C10 -177.4(2) . . . . ?
C13 C8 C9 C14 -178.3(3) . . . . ?
P1 C8 C9 C14 3.7(5) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C14 C9 C10 C11 178.7(4) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C11 C12 C13 C8 -0.3(5) . . . . ?
C9 C8 C13 C12 -0.2(5) . . . . ?
P1 C8 C13 C12 177.8(3) . . . . ?
C8 P1 C15 C20 -112.9(2) . . . . ?
C1 P1 C15 C20 0.2(3) . . . . ?
B1 P1 C15 C20 123.0(2) . . . . ?
C8 P1 C15 C16 65.0(3) . . . . ?
C1 P1 C15 C16 178.1(2) . . . . ?
B1 P1 C15 C16 -59.1(3) . . . . ?
C20 C15 C16 C17 -2.6(4) . . . . ?
P1 C15 C16 C17 179.5(3) . . . . ?
C20 C15 C16 C21 176.7(3) . . . . ?
P1 C15 C16 C21 -1.2(4) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C21 C16 C17 C18 -179.0(4) . . . . ?
C16 C17 C18 C19 1.9(6) . . . . ?
C17 C18 C19 C20 -1.7(6) . . . . ?
C18 C19 C20 C15 -0.7(5) . . . . ?
C16 C15 C20 C19 2.9(5) . . . . ?
P1 C15 C20 C19 -179.2(3) . . . . ?
C8 P1 B1 B4 -133.8(2) . . . . ?
C15 P1 B1 B4 -13.7(3) . . . . ?
C1 P1 B1 B4 107.7(3) . . . . ?
C8 P1 B1 B5 -43.4(3) . . . . ?
C15 P1 B1 B5 76.6(3) . . . . ?
C1 P1 B1 B5 -162.0(3) . . . . ?
C8 P1 B1 B3 140.1(3) . . . . ?
C15 P1 B1 B3 -99.9(3) . . . . ?
C1 P1 B1 B3 21.5(3) . . . . ?
C8 P1 B1 B2 51.0(3) . . . . ?
C15 P1 B1 B2 171.1(3) . . . . ?
C1 P1 B1 B2 -67.5(3) . . . . ?
B4 B1 B2 B6 -32.3(3) . . . . ?
B5 B1 B2 B6 -90.5(2) . . . . ?
B3 B1 B2 B6 24.9(2) . . . . ?
P1 B1 B2 B6 143.8(2) . . . . ?
B4 B1 B2 B9 33.7(3) . . . . ?
B5 B1 B2 B9 -24.5(2) . . . . ?
B3 B1 B2 B9 90.9(2) . . . . ?
P1 B1 B2 B9 -150.2(2) . . . . ?
B4 B1 B2 B3 -57.2(2) . . . . ?
B5 B1 B2 B3 -115.4(2) . . . . ?
P1 B1 B2 B3 118.9(3) . . . . ?
B4 B1 B2 B5 58.2(2) . . . . ?
B3 B1 B2 B5 115.4(2) . . . . ?
P1 B1 B2 B5 -125.7(3) . . . . ?
B4 B1 B3 B6 90.6(3) . . . . ?
B5 B1 B3 B6 31.9(3) . . . . ?
B2 B1 B3 B6 -25.0(2) . . . . ?
P1 B1 B3 B6 -150.7(2) . . . . ?
B4 B1 B3 B7 24.2(3) . . . . ?
B5 B1 B3 B7 -34.4(3) . . . . ?
B2 B1 B3 B7 -91.4(3) . . . . ?
P1 B1 B3 B7 142.9(2) . . . . ?
B4 B1 B3 B2 115.6(2) . . . . ?
B5 B1 B3 B2 56.9(2) . . . . ?
P1 B1 B3 B2 -125.7(3) . . . . ?
B5 B1 B3 B4 -58.7(2) . . . . ?
B2 B1 B3 B4 -115.6(2) . . . . ?
P1 B1 B3 B4 118.7(3) . . . . ?
B6 B2 B3 B1 -153.0(3) . . . . ?
B9 B2 B3 B1 -108.0(3) . . . . ?
B5 B2 B3 B1 -49.2(2) . . . . ?
B1 B2 B3 B6 153.0(3) . . . . ?
B9 B2 B3 B6 45.1(2) . . . . ?
B5 B2 B3 B6 103.8(2) . . . . ?
B1 B2 B3 B7 107.5(3) . . . . ?
B6 B2 B3 B7 -45.5(2) . . . . ?
B9 B2 B3 B7 -0.5(3) . . . . ?
B5 B2 B3 B7 58.3(2) . . . . ?
B1 B2 B3 B4 48.8(2) . . . . ?
B6 B2 B3 B4 -104.2(2) . . . . ?
B9 B2 B3 B4 -59.1(2) . . . . ?
B5 B2 B3 B4 -0.4(2) . . . . ?
B5 B1 B4 B7 89.7(3) . . . . ?
B3 B1 B4 B7 -24.2(2) . . . . ?
B2 B1 B4 B7 32.2(3) . . . . ?
P1 B1 B4 B7 -144.2(2) . . . . ?
B5 B1 B4 B8 23.6(2) . . . . ?
B3 B1 B4 B8 -90.3(3) . . . . ?
B2 B1 B4 B8 -33.9(3) . . . . ?
P1 B1 B4 B8 149.7(2) . . . . ?
B5 B1 B4 B3 114.0(2) . . . . ?
B2 B1 B4 B3 56.5(2) . . . . ?
P1 B1 B4 B3 -119.9(3) . . . . ?
B3 B1 B4 B5 -114.0(2) . . . . ?
B2 B1 B4 B5 -57.5(2) . . . . ?
P1 B1 B4 B5 126.1(3) . . . . ?
B6 B3 B4 B1 -108.5(2) . . . . ?
B7 B3 B4 B1 -153.6(3) . . . . ?
B2 B3 B4 B1 -49.5(2) . . . . ?
B1 B3 B4 B7 153.6(3) . . . . ?
B6 B3 B4 B7 45.1(2) . . . . ?
B2 B3 B4 B7 104.1(2) . . . . ?
B1 B3 B4 B8 108.0(2) . . . . ?
B6 B3 B4 B8 -0.5(2) . . . . ?
B7 B3 B4 B8 -45.6(2) . . . . ?
B2 B3 B4 B8 58.6(2) . . . . ?
B1 B3 B4 B5 49.9(2) . . . . ?
B6 B3 B4 B5 -58.6(2) . . . . ?
B7 B3 B4 B5 -103.7(2) . . . . ?
B2 B3 B4 B5 0.4(2) . . . . ?
B4 B1 B5 B9 -90.2(3) . . . . ?
B3 B1 B5 B9 -31.9(3) . . . . ?
B2 B1 B5 B9 24.6(2) . . . . ?
P1 B1 B5 B9 150.9(3) . . . . ?
B4 B1 B5 B8 -23.7(3) . . . . ?
B3 B1 B5 B8 34.6(3) . . . . ?
B2 B1 B5 B8 91.1(3) . . . . ?
P1 B1 B5 B8 -142.6(3) . . . . ?
B4 B1 B5 B2 -114.8(2) . . . . ?
B3 B1 B5 B2 -56.5(2) . . . . ?
P1 B1 B5 B2 126.3(3) . . . . ?
B3 B1 B5 B4 58.3(2) . . . . ?
B2 B1 B5 B4 114.8(2) . . . . ?
P1 B1 B5 B4 -118.9(3) . . . . ?
B6 B2 B5 B1 108.4(2) . . . . ?
B9 B2 B5 B1 153.4(2) . . . . ?
B3 B2 B5 B1 49.53(19) . . . . ?
B1 B2 B5 B9 -153.4(2) . . . . ?
B6 B2 B5 B9 -45.0(2) . . . . ?
B3 B2 B5 B9 -103.9(2) . . . . ?
B1 B2 B5 B8 -107.6(2) . . . . ?
B6 B2 B5 B8 0.8(3) . . . . ?
B9 B2 B5 B8 45.9(2) . . . . ?
B3 B2 B5 B8 -58.0(2) . . . . ?
B1 B2 B5 B4 -49.13(19) . . . . ?
B6 B2 B5 B4 59.3(2) . . . . ?
B9 B2 B5 B4 104.3(2) . . . . ?
B3 B2 B5 B4 0.4(2) . . . . ?
B7 B4 B5 B1 -108.5(2) . . . . ?
B8 B4 B5 B1 -154.2(3) . . . . ?
B3 B4 B5 B1 -50.1(2) . . . . ?
B1 B4 B5 B9 108.4(3) . . . . ?
B7 B4 B5 B9 0.0(3) . . . . ?
B8 B4 B5 B9 -45.8(2) . . . . ?
B3 B4 B5 B9 58.3(2) . . . . ?
B1 B4 B5 B8 154.2(3) . . . . ?
B7 B4 B5 B8 45.7(2) . . . . ?
B3 B4 B5 B8 104.0(2) . . . . ?
B1 B4 B5 B2 49.8(2) . . . . ?
B7 B4 B5 B2 -58.7(2) . . . . ?
B8 B4 B5 B2 -104.4(2) . . . . ?
B3 B4 B5 B2 -0.4(2) . . . . ?
B1 B3 B6 B10 -79.7(3) . . . . ?
B7 B3 B6 B10 23.2(2) . . . . ?
B2 B3 B6 B10 -104.1(3) . . . . ?
B4 B3 B6 B10 -20.9(3) . . . . ?
B1 B3 B6 B2 24.4(2) . . . . ?
B7 B3 B6 B2 127.2(2) . . . . ?
B4 B3 B6 B2 83.1(2) . . . . ?
B1 B3 B6 B9 -20.1(3) . . . . ?
B7 B3 B6 B9 82.8(2) . . . . ?
B2 B3 B6 B9 -44.5(2) . . . . ?
B4 B3 B6 B9 38.7(3) . . . . ?
B1 B3 B6 B7 -102.9(3) . . . . ?
B2 B3 B6 B7 -127.2(2) . . . . ?
B4 B3 B6 B7 -44.11(19) . . . . ?
B1 B2 B6 B10 79.4(3) . . . . ?
B9 B2 B6 B10 -23.9(3) . . . . ?
B3 B2 B6 B10 103.7(3) . . . . ?
B5 B2 B6 B10 20.3(3) . . . . ?
B1 B2 B6 B3 -24.3(2) . . . . ?
B9 B2 B6 B3 -127.6(2) . . . . ?
B5 B2 B6 B3 -83.3(2) . . . . ?
B1 B2 B6 B9 103.3(3) . . . . ?
B3 B2 B6 B9 127.6(2) . . . . ?
B5 B2 B6 B9 44.2(2) . . . . ?
B1 B2 B6 B7 20.2(3) . . . . ?
B9 B2 B6 B7 -83.1(2) . . . . ?
B3 B2 B6 B7 44.5(2) . . . . ?
B5 B2 B6 B7 -38.8(3) . . . . ?
B1 B3 B7 B10 81.0(3) . . . . ?
B6 B3 B7 B10 -23.3(2) . . . . ?
B2 B3 B7 B10 21.4(3) . . . . ?
B4 B3 B7 B10 104.5(3) . . . . ?
B1 B3 B7 B4 -23.5(2) . . . . ?
B6 B3 B7 B4 -127.8(2) . . . . ?
B2 B3 B7 B4 -83.1(2) . . . . ?
B1 B3 B7 B6 104.3(3) . . . . ?
B2 B3 B7 B6 44.7(2) . . . . ?
B4 B3 B7 B6 127.8(2) . . . . ?
B1 B3 B7 B8 21.5(3) . . . . ?
B6 B3 B7 B8 -82.8(2) . . . . ?
B2 B3 B7 B8 -38.1(3) . . . . ?
B4 B3 B7 B8 45.0(2) . . . . ?
B1 B4 B7 B10 -80.3(3) . . . . ?
B8 B4 B7 B10 22.9(2) . . . . ?
B3 B4 B7 B10 -104.0(3) . . . . ?
B5 B4 B7 B10 -21.7(3) . . . . ?
B1 B4 B7 B3 23.7(2) . . . . ?
B8 B4 B7 B3 126.9(2) . . . . ?
B5 B4 B7 B3 82.3(2) . . . . ?
B1 B4 B7 B6 -20.5(3) . . . . ?
B8 B4 B7 B6 82.7(2) . . . . ?
B3 B4 B7 B6 -44.2(2) . . . . ?
B5 B4 B7 B6 38.1(3) . . . . ?
B1 B4 B7 B8 -103.2(3) . . . . ?
B3 B4 B7 B8 -126.9(2) . . . . ?
B5 B4 B7 B8 -44.6(2) . . . . ?
B3 B6 B7 B10 154.3(2) . . . . ?
B2 B6 B7 B10 109.0(3) . . . . ?
B9 B6 B7 B10 50.0(2) . . . . ?
B10 B6 B7 B3 -154.3(2) . . . . ?
B2 B6 B7 B3 -45.2(2) . . . . ?
B9 B6 B7 B3 -104.2(2) . . . . ?
B10 B6 B7 B4 -108.9(2) . . . . ?
B3 B6 B7 B4 45.4(2) . . . . ?
B2 B6 B7 B4 0.1(3) . . . . ?
B9 B6 B7 B4 -58.9(2) . . . . ?
B10 B6 B7 B8 -50.0(2) . . . . ?
B3 B6 B7 B8 104.3(2) . . . . ?
B2 B6 B7 B8 59.0(2) . . . . ?
B9 B6 B7 B8 0.0(2) . . . . ?
B1 B5 B8 B10 -81.2(3) . . . . ?
B9 B5 B8 B10 23.0(2) . . . . ?
B2 B5 B8 B10 -21.8(3) . . . . ?
B4 B5 B8 B10 -104.1(3) . . . . ?
B1 B5 B8 B4 22.9(2) . . . . ?
B9 B5 B8 B4 127.0(2) . . . . ?
B2 B5 B8 B4 82.2(2) . . . . ?
B1 B5 B8 B7 -22.0(3) . . . . ?
B9 B5 B8 B7 82.1(2) . . . . ?
B2 B5 B8 B7 37.3(3) . . . . ?
B4 B5 B8 B7 -44.9(2) . . . . ?
B1 B5 B8 B9 -104.1(3) . . . . ?
B2 B5 B8 B9 -44.8(2) . . . . ?
B4 B5 B8 B9 -127.0(2) . . . . ?
B1 B4 B8 B10 80.9(3) . . . . ?
B7 B4 B8 B10 -22.7(2) . . . . ?
B3 B4 B8 B10 21.8(3) . . . . ?
B5 B4 B8 B10 103.9(3) . . . . ?
B1 B4 B8 B5 -23.0(2) . . . . ?
B7 B4 B8 B5 -126.6(2) . . . . ?
B3 B4 B8 B5 -82.1(2) . . . . ?
B1 B4 B8 B7 103.6(3) . . . . ?
B3 B4 B8 B7 44.5(2) . . . . ?
B5 B4 B8 B7 126.6(2) . . . . ?
B1 B4 B8 B9 21.6(3) . . . . ?
B7 B4 B8 B9 -82.0(2) . . . . ?
B3 B4 B8 B9 -37.5(2) . . . . ?
B5 B4 B8 B9 44.6(2) . . . . ?
B3 B7 B8 B10 108.8(3) . . . . ?
B4 B7 B8 B10 154.8(3) . . . . ?
B6 B7 B8 B10 50.1(2) . . . . ?
B10 B7 B8 B5 -108.6(3) . . . . ?
B3 B7 B8 B5 0.2(3) . . . . ?
B4 B7 B8 B5 46.2(2) . . . . ?
B6 B7 B8 B5 -58.4(3) . . . . ?
B10 B7 B8 B4 -154.8(3) . . . . ?
B3 B7 B8 B4 -46.0(2) . . . . ?
B6 B7 B8 B4 -104.7(2) . . . . ?
B10 B7 B8 B9 -50.2(2) . . . . ?
B3 B7 B8 B9 58.6(3) . . . . ?
B4 B7 B8 B9 104.6(2) . . . . ?
B6 B7 B8 B9 0.0(2) . . . . ?
B1 B5 B9 B10 80.1(3) . . . . ?
B8 B5 B9 B10 -23.0(2) . . . . ?
B2 B5 B9 B10 104.0(3) . . . . ?
B4 B5 B9 B10 21.6(3) . . . . ?
B1 B5 B9 B2 -23.9(2) . . . . ?
B8 B5 B9 B2 -127.0(2) . . . . ?
B4 B5 B9 B2 -82.4(2) . . . . ?
B1 B5 B9 B6 20.4(3) . . . . ?
B8 B5 B9 B6 -82.6(2) . . . . ?
B2 B5 B9 B6 44.3(2) . . . . ?
B4 B5 B9 B6 -38.0(3) . . . . ?
B1 B5 B9 B8 103.0(3) . . . . ?
B2 B5 B9 B8 127.0(2) . . . . ?
B4 B5 B9 B8 44.6(2) . . . . ?
B1 B2 B9 B10 -80.0(3) . . . . ?
B6 B2 B9 B10 23.9(3) . . . . ?
B3 B2 B9 B10 -20.5(3) . . . . ?
B5 B2 B9 B10 -103.7(3) . . . . ?
B1 B2 B9 B5 23.8(2) . . . . ?
B6 B2 B9 B5 127.6(2) . . . . ?
B3 B2 B9 B5 83.3(2) . . . . ?
B1 B2 B9 B6 -103.8(3) . . . . ?
B3 B2 B9 B6 -44.3(2) . . . . ?
B5 B2 B9 B6 -127.6(2) . . . . ?
B1 B2 B9 B8 -20.9(3) . . . . ?
B6 B2 B9 B8 83.0(2) . . . . ?
B3 B2 B9 B8 38.6(3) . . . . ?
B5 B2 B9 B8 -44.7(2) . . . . ?
B3 B6 B9 B10 -108.6(3) . . . . ?
B2 B6 B9 B10 -153.6(3) . . . . ?
B7 B6 B9 B10 -49.8(2) . . . . ?
B10 B6 B9 B5 108.4(3) . . . . ?
B3 B6 B9 B5 -0.2(3) . . . . ?
B2 B6 B9 B5 -45.2(2) . . . . ?
B7 B6 B9 B5 58.5(2) . . . . ?
B10 B6 B9 B2 153.6(3) . . . . ?
B3 B6 B9 B2 45.1(2) . . . . ?
B7 B6 B9 B2 103.8(2) . . . . ?
B10 B6 B9 B8 49.8(2) . . . . ?
B3 B6 B9 B8 -58.7(2) . . . . ?
B2 B6 B9 B8 -103.8(2) . . . . ?
B7 B6 B9 B8 0.0(2) . . . . ?
B5 B8 B9 B10 154.5(3) . . . . ?
B4 B8 B9 B10 108.5(2) . . . . ?
B7 B8 B9 B10 50.1(2) . . . . ?
B10 B8 B9 B5 -154.5(3) . . . . ?
B4 B8 B9 B5 -46.0(2) . . . . ?
B7 B8 B9 B5 -104.4(2) . . . . ?
B10 B8 B9 B2 -108.9(2) . . . . ?
B5 B8 B9 B2 45.6(2) . . . . ?
B4 B8 B9 B2 -0.3(3) . . . . ?
B7 B8 B9 B2 -58.7(2) . . . . ?
B10 B8 B9 B6 -50.1(2) . . . . ?
B5 B8 B9 B6 104.4(2) . . . . ?
B4 B8 B9 B6 58.4(2) . . . . ?
B7 B8 B9 B6 0.0(2) . . . . ?
B3 B7 B10 B8 -90.7(3) . . . . ?
B4 B7 B10 B8 -23.5(2) . . . . ?
B6 B7 B10 B8 -114.5(2) . . . . ?
B3 B7 B10 B9 -33.0(3) . . . . ?
B4 B7 B10 B9 34.2(3) . . . . ?
B6 B7 B10 B9 -56.8(2) . . . . ?
B8 B7 B10 B9 57.7(2) . . . . ?
B3 B7 B10 B6 23.8(2) . . . . ?
B4 B7 B10 B6 91.0(3) . . . . ?
B8 B7 B10 B6 114.5(2) . . . . ?
B5 B8 B10 B7 90.4(3) . . . . ?
B4 B8 B10 B7 23.3(2) . . . . ?
B9 B8 B10 B7 113.9(2) . . . . ?
B5 B8 B10 B9 -23.5(2) . . . . ?
B4 B8 B10 B9 -90.6(3) . . . . ?
B7 B8 B10 B9 -113.9(2) . . . . ?
B5 B8 B10 B6 33.3(3) . . . . ?
B4 B8 B10 B6 -33.8(3) . . . . ?
B7 B8 B10 B6 -57.1(2) . . . . ?
B9 B8 B10 B6 56.9(2) . . . . ?
B5 B9 B10 B7 -34.0(3) . . . . ?
B2 B9 B10 B7 32.6(3) . . . . ?
B6 B9 B10 B7 57.0(2) . . . . ?
B8 B9 B10 B7 -57.5(2) . . . . ?
B5 B9 B10 B8 23.6(2) . . . . ?
B2 B9 B10 B8 90.1(3) . . . . ?
B6 B9 B10 B8 114.5(3) . . . . ?
B5 B9 B10 B6 -90.9(3) . . . . ?
B2 B9 B10 B6 -24.4(3) . . . . ?
B8 B9 B10 B6 -114.5(3) . . . . ?
B3 B6 B10 B7 -23.8(2) . . . . ?
B2 B6 B10 B7 -90.0(3) . . . . ?
B9 B6 B10 B7 -114.5(2) . . . . ?
B3 B6 B10 B8 33.4(3) . . . . ?
B2 B6 B10 B8 -32.8(3) . . . . ?
B9 B6 B10 B8 -57.3(2) . . . . ?
B7 B6 B10 B8 57.2(2) . . . . ?
B3 B6 B10 B9 90.7(3) . . . . ?
B2 B6 B10 B9 24.5(3) . . . . ?
B7 B6 B10 B9 114.5(2) . . . . ?
C34A N1A C22A C23A 168.7(9) . . . . ?
C30A N1A C22A C23A -72.3(9) . . . . ?
C26A N1A C22A C23A 45.5(10) . . . . ?
N1A C22A C23A C24A -175.1(9) . . . . ?
C22A C23A C24A C25A 178.0(9) . . . . ?
C34A N1A C26A C27A -61.9(6) . . . . ?
C30A N1A C26A C27A 175.7(6) . . . . ?
C22A N1A C26A C27A 55.9(7) . . . . ?
N1A C26A C27A C28A -148.7(5) . . . . ?
C26A C27A C28A C29A -59.3(7) . . . . ?
C34A N1A C30A C31A 50.5(7) . . . . ?
C26A N1A C30A C31A 174.8(6) . . . . ?
C22A N1A C30A C31A -64.7(7) . . . . ?
N1A C30A C31A C32A -174.7(8) . . . . ?
C30A C31A C32A C33A 71.2(19) . . . . ?
C30A N1A C34A C35A 62.7(8) . . . . ?
C26A N1A C34A C35A -57.3(8) . . . . ?
C22A N1A C34A C35A -178.7(7) . . . . ?
N1A C34A C35A C36A 177.4(5) . . . . ?
C34A C35A C36A C37A 65.8(9) . . . . ?
C34B N1B C22B C23B -179.7(14) . . . . ?
C30B N1B C22B C23B -61.5(15) . . . . ?
C26B N1B C22B C23B 56.1(16) . . . . ?
N1B C22B C23B C24B -164.2(14) . . . . ?
C22B C23B C24B C25B 173.9(14) . . . . ?
C34B N1B C26B C27B -70.1(10) . . . . ?
C30B N1B C26B C27B 164.4(9) . . . . ?
C22B N1B C26B C27B 46.4(11) . . . . ?
N1B C26B C27B C28B -179.3(8) . . . . ?
C26B C27B C28B C29B 173.5(9) . . . . ?
C34B N1B C30B C31B -72.9(9) . . . . ?
C26B N1B C30B C31B 54.8(9) . . . . ?
C22B N1B C30B C31B 174.8(8) . . . . ?
N1B C30B C31B C32B -178(2) . . . . ?
C30B C31B C32B C33B 179(3) . . . . ?
C30B N1B C34B C35B 21.3(13) . . . . ?
C26B N1B C34B C35B -101.8(12) . . . . ?
C22B N1B C34B C35B 137.0(12) . . . . ?
N1B C34B C35B C36B 158.4(9) . . . . ?
C34B C35B C36B C37B 144.7(11) . . . . ?
