#------------------------------------------------------------------------------
#$Date: 2022-02-26 01:10:45 +0200 (Sat, 26 Feb 2022) $
#$Revision: 273167 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/64/1566418.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_1566418
loop_
_publ_author_name
'Keener, Megan'
'Mattejat, Maxwell'
'Zheng, Shao-Liang'
'Wu, Guang'
'Hayton, Trevor W.'
'Ménard, Gabriel'
_publ_section_title
;
 Selective electrochemical capture and release of uranyl from aqueous
 alkali, lanthanide, and actinide mixtures using redox-switchable
 carboranes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC07070C
_journal_year                    2022
_chemical_formula_sum            'C42 H67 B10 N O2 P2'
_chemical_formula_weight         788.00
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-24 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                93.075(4)
_cell_angle_beta                 96.139(4)
_cell_angle_gamma                101.822(4)
_cell_formula_units_Z            4
_cell_length_a                   11.082(3)
_cell_length_b                   11.112(3)
_cell_length_c                   37.623(10)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.35
_cell_volume                     4495(2)
_computing_cell_refinement       'SAINT 8.37A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.37A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
;
Bruker D8 goniometer with Photon100 area detector  
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_source         'I\mS microfocus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            56154
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.137
_diffrn_reflns_theta_max         25.137
_diffrn_reflns_theta_min         2.184
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0078(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         15821
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1031P)²+27.8485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2651
_refine_ls_wR_factor_ref         0.2988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10572
_reflns_number_total             15821
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc07070c2.cif
_cod_data_source_block           mk-1178
_cod_database_code               1566418
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.987
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
P1 P 0.34783(19) 1.0604(2) 0.85700(7) 0.0370(6) Uani 1 1 d . . . . .
P2 P -0.08206(18) 0.67836(19) 0.83546(6) 0.0318(5) Uani 1 1 d . . . . .
O1 O 0.4654(5) 1.1031(6) 0.88194(18) 0.0462(16) Uani 1 1 d . . . . .
O2 O -0.0652(5) 0.5567(5) 0.82188(16) 0.0369(13) Uani 1 1 d . . . . .
C1 C 0.2345(7) 0.9363(7) 0.8711(2) 0.0338(19) Uani 1 1 d D . . . .
H1 H 0.175(7) 0.899(8) 0.8496(15) 0.05(3) Uiso 1 1 d D . . . .
C2 C 0.0265(6) 0.7441(7) 0.8748(2) 0.0288(17) Uani 1 1 d . . . . .
C3 C 0.3778(7) 1.0086(7) 0.8126(2) 0.0343(19) Uani 1 1 d . . . . .
C4 C 0.3941(8) 0.8890(9) 0.8071(3) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.3844 0.8344 0.8256 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4253(9) 0.8486(9) 0.7735(3) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.4365 0.7667 0.7696 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4394(9) 0.9287(9) 0.7467(3) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.4594 0.9008 0.7242 0.061 Uiso 1 1 calc R U . . .
C7 C 0.4249(10) 1.0478(10) 0.7520(3) 0.056(3) Uani 1 1 d . . . . .
H7 H 0.4340 1.1019 0.7333 0.067 Uiso 1 1 calc R U . . .
C8 C 0.3967(9) 1.0888(9) 0.7853(3) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.3901 1.1722 0.7894 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2640(7) 1.1814(8) 0.8489(3) 0.040(2) Uani 1 1 d . . . . .
C10 C 0.1560(8) 1.1619(8) 0.8242(3) 0.046(2) Uani 1 1 d . . . . .
H10 H 0.1255 1.0834 0.8115 0.055 Uiso 1 1 calc R U . . .
C11 C 0.0943(8) 1.2554(8) 0.8183(3) 0.045(2) Uani 1 1 d . . . . .
H11 H 0.0241 1.2426 0.8006 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1341(8) 1.3696(8) 0.8381(3) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.0898 1.4335 0.8346 0.054 Uiso 1 1 calc R U . . .
C13 C 0.2388(8) 1.3880(8) 0.8630(3) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.2662 1.4647 0.8768 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3046(8) 1.2945(7) 0.8678(3) 0.042(2) Uani 1 1 d . . . . .
H14 H 0.3780 1.3090 0.8844 0.050 Uiso 1 1 calc R U . . .
C15 C -0.0543(7) 0.7890(7) 0.8023(2) 0.0335(19) Uani 1 1 d . . . . .
C16 C -0.1303(8) 0.8684(7) 0.7918(2) 0.0360(19) Uani 1 1 d . . . . .
H16 H -0.2036 0.8681 0.8028 0.043 Uiso 1 1 calc R U . . .
C17 C -0.1006(9) 0.9488(8) 0.7653(3) 0.044(2) Uani 1 1 d . . . . .
H17 H -0.1556 1.0007 0.7580 0.053 Uiso 1 1 calc R U . . .
C18 C 0.0053(9) 0.9544(8) 0.7498(2) 0.043(2) Uani 1 1 d . . . . .
H18 H 0.0245 1.0097 0.7318 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0856(9) 0.8780(9) 0.7605(2) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.1609 0.8830 0.7502 0.053 Uiso 1 1 calc R U . . .
C20 C 0.0569(8) 0.7945(8) 0.7862(2) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.1112 0.7414 0.7928 0.048 Uiso 1 1 calc R U . . .
C21 C -0.2398(7) 0.6733(7) 0.8457(2) 0.0321(18) Uani 1 1 d . . . . .
C22 C -0.3231(8) 0.5608(8) 0.8370(2) 0.038(2) Uani 1 1 d . . . . .
H22 H -0.2962 0.4916 0.8272 0.046 Uiso 1 1 calc R U . . .
C23 C -0.4480(7) 0.5516(8) 0.8428(3) 0.041(2) Uani 1 1 d . . . . .
H23 H -0.5061 0.4754 0.8372 0.049 Uiso 1 1 calc R U . . .
C24 C -0.4856(8) 0.6520(9) 0.8566(3) 0.048(2) Uani 1 1 d . . . . .
H24 H -0.5705 0.6458 0.8598 0.058 Uiso 1 1 calc R U . . .
C25 C -0.4022(7) 0.7624(8) 0.8661(3) 0.042(2) Uani 1 1 d . . . . .
H25 H -0.4289 0.8310 0.8764 0.050 Uiso 1 1 calc R U . . .
C26 C -0.2806(7) 0.7720(8) 0.8605(3) 0.039(2) Uani 1 1 d . . . . .
H26 H -0.2232 0.8480 0.8670 0.047 Uiso 1 1 calc R U . . .
B1 B 0.2001(8) 0.9622(8) 0.9114(3) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.2278 1.0651 0.9162 0.044 Uiso 1 1 calc R U . . .
B2 B 0.2899(8) 0.8477(9) 0.8988(3) 0.040(2) Uani 1 1 d . . . . .
H2 H 0.3889 0.8592 0.8934 0.048 Uiso 1 1 calc R U . . .
B3 B 0.1690(8) 0.7213(8) 0.8741(3) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.1906 0.6912 0.8476 0.042 Uiso 1 1 d R U . . .
B4 B 0.0665(9) 0.6434(8) 0.9042(3) 0.036(2) Uani 1 1 d . . . . .
H4A H 0.0275 0.5417 0.9025 0.043 Uiso 1 1 calc R U . . .
B5 B -0.0218(9) 0.7513(9) 0.9162(3) 0.039(2) Uani 1 1 d . . . . .
H5A H -0.1195 0.7223 0.9225 0.047 Uiso 1 1 calc R U . . .
B6 B 0.0389(8) 0.8851(8) 0.8917(3) 0.033(2) Uani 1 1 d . . . . .
H6A H -0.0117 0.9602 0.8803 0.039 Uiso 1 1 d R U . . .
B7 B 0.2388(9) 0.8551(10) 0.9434(3) 0.040(2) Uani 1 1 d . . . . .
H7A H 0.3068 0.8882 0.9679 0.048 Uiso 1 1 calc R U . . .
B8 B 0.2226(8) 0.7083(9) 0.9180(3) 0.035(2) Uani 1 1 d . . . . .
H8A H 0.2856 0.6435 0.9247 0.042 Uiso 1 1 calc R U . . .
B9 B 0.1086(9) 0.7335(10) 0.9452(3) 0.044(3) Uani 1 1 d . . . . .
H9 H 0.0973 0.6914 0.9714 0.053 Uiso 1 1 calc R U . . .
B10 B 0.0830(8) 0.8843(9) 0.9375(3) 0.039(2) Uani 1 1 d . . . . .
H10A H 0.0476 0.9426 0.9575 0.047 Uiso 1 1 calc R U . . .
P3 P 0.43396(19) 0.56185(19) 0.63712(6) 0.0340(5) Uani 1 1 d . . . . .
P4 P 0.03554(19) 0.18952(19) 0.66487(6) 0.0336(5) Uani 1 1 d . . . . .
O3 O 0.5215(5) 0.5952(5) 0.60996(16) 0.0374(14) Uani 1 1 d . . . . .
O4 O 0.0635(5) 0.0716(5) 0.67644(16) 0.0385(14) Uani 1 1 d . . . . .
C31 C 0.3112(7) 0.4246(7) 0.6254(2) 0.0341(19) Uani 1 1 d D . . . .
H31 H 0.256(8) 0.395(9) 0.644(2) 0.07(3) Uiso 1 1 d D . . . .
C32 C 0.1027(7) 0.2329(7) 0.6243(2) 0.0333(19) Uani 1 1 d . . . . .
C33 C 0.3538(7) 0.6828(7) 0.6468(2) 0.0350(19) Uani 1 1 d . . . . .
C34 C 0.2646(7) 0.6686(7) 0.6713(2) 0.037(2) Uani 1 1 d . . . . .
H34 H 0.2474 0.5954 0.6835 0.045 Uiso 1 1 calc R U . . .
C35 C 0.2035(8) 0.7618(8) 0.6774(3) 0.045(2) Uani 1 1 d . . . . .
H35 H 0.1432 0.7523 0.6938 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2284(8) 0.8708(8) 0.6599(3) 0.050(3) Uani 1 1 d . . . . .
H36 H 0.1854 0.9348 0.6644 0.060 Uiso 1 1 calc R U . . .
C37 C 0.3146(9) 0.8844(8) 0.6364(3) 0.051(3) Uani 1 1 d . . . . .
H37 H 0.3313 0.9580 0.6244 0.061 Uiso 1 1 calc R U . . .
C38 C 0.3781(8) 0.7924(7) 0.6298(3) 0.041(2) Uani 1 1 d . . . . .
H38 H 0.4388 0.8038 0.6136 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5117(7) 0.5368(7) 0.6800(2) 0.037(2) Uani 1 1 d . . . . .
C40 C 0.5593(8) 0.6319(8) 0.7066(3) 0.043(2) Uani 1 1 d . . . . .
H40 H 0.5436 0.7117 0.7033 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6295(9) 0.6124(8) 0.7377(3) 0.043(2) Uani 1 1 d . . . . .
H41 H 0.6617 0.6782 0.7556 0.052 Uiso 1 1 calc R U . . .
C42 C 0.6521(9) 0.4951(9) 0.7424(3) 0.048(2) Uani 1 1 d . . . . .
H42 H 0.7010 0.4817 0.7636 0.057 Uiso 1 1 calc R U . . .
C43 C 0.6052(8) 0.3994(8) 0.7173(3) 0.045(2) Uani 1 1 d . . . . .
H43 H 0.6209 0.3198 0.7210 0.054 Uiso 1 1 calc R U . . .
C44 C 0.5342(8) 0.4194(8) 0.6863(2) 0.039(2) Uani 1 1 d . . . . .
H44 H 0.5002 0.3523 0.6690 0.046 Uiso 1 1 calc R U . . .
C45 C -0.1307(7) 0.1806(7) 0.6581(2) 0.0336(19) Uani 1 1 d . . . . .
C46 C -0.2057(8) 0.0782(8) 0.6712(3) 0.044(2) Uani 1 1 d . . . . .
H46 H -0.1681 0.0201 0.6834 0.052 Uiso 1 1 calc R U . . .
C47 C -0.3335(8) 0.0618(8) 0.6664(3) 0.049(2) Uani 1 1 d . . . . .
H47 H -0.3838 -0.0079 0.6749 0.058 Uiso 1 1 calc R U . . .
C48 C -0.3868(8) 0.1460(9) 0.6493(3) 0.051(3) Uani 1 1 d . . . . .
H48 H -0.4749 0.1328 0.6458 0.061 Uiso 1 1 calc R U . . .
C49 C -0.3177(8) 0.2503(9) 0.6369(3) 0.051(2) Uani 1 1 d . . . . .
H49 H -0.3570 0.3094 0.6258 0.062 Uiso 1 1 calc R U . . .
C50 C -0.1869(8) 0.2662(8) 0.6412(3) 0.045(2) Uani 1 1 d . . . . .
H50 H -0.1372 0.3358 0.6324 0.054 Uiso 1 1 calc R U . . .
C51 C 0.0984(7) 0.3126(7) 0.6994(2) 0.0329(18) Uani 1 1 d . . . . .
C52 C 0.2231(8) 0.3295(8) 0.7136(3) 0.043(2) Uani 1 1 d . . . . .
H52 H 0.2740 0.2800 0.7040 0.052 Uiso 1 1 calc R U . . .
C53 C 0.2739(8) 0.4193(9) 0.7421(2) 0.043(2) Uani 1 1 d . . . . .
H53 H 0.3594 0.4315 0.7510 0.052 Uiso 1 1 calc R U . . .
C54 C 0.2019(9) 0.4882(9) 0.7568(3) 0.049(2) Uani 1 1 d . . . . .
H54 H 0.2374 0.5485 0.7760 0.058 Uiso 1 1 calc R U . . .
C55 C 0.0781(9) 0.4719(9) 0.7444(3) 0.050(2) Uani 1 1 d . . . . .
H55 H 0.0278 0.5185 0.7556 0.060 Uiso 1 1 calc R U . . .
C56 C 0.0246(9) 0.3852(8) 0.7146(3) 0.045(2) Uani 1 1 d . . . . .
H56 H -0.0600 0.3768 0.7052 0.054 Uiso 1 1 calc R U . . .
B11 B 0.3450(9) 0.3228(8) 0.5971(3) 0.035(2) Uani 1 1 d . . . . .
H11A H 0.4488 0.3385 0.6010 0.042 Uiso 1 1 calc R U . . .
B12 B 0.2407(9) 0.4280(9) 0.5848(3) 0.036(2) Uani 1 1 d . . . . .
H12A H 0.2633 0.5272 0.5788 0.043 Uiso 1 1 calc R U . . .
B13 B 0.1025(8) 0.3657(8) 0.6072(3) 0.036(2) Uani 1 1 d . . . . .
H13A H 0.0677 0.4554 0.6188 0.043 Uiso 1 1 d R U . . .
B14 B 0.0180(8) 0.2189(8) 0.5834(3) 0.033(2) Uani 1 1 d . . . . .
H14A H -0.0853 0.1872 0.5777 0.039 Uiso 1 1 calc R U . . .
B15 B 0.1138(9) 0.1167(8) 0.5950(3) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.0747 0.0165 0.5972 0.041 Uiso 1 1 calc R U . . .
B16 B 0.2443(9) 0.2095(8) 0.6235(3) 0.037(2) Uani 1 1 d . . . . .
H16A H 0.2824 0.1688 0.6459 0.045 Uiso 1 1 d R U . . .
B17 B 0.2505(9) 0.3037(9) 0.5548(3) 0.036(2) Uani 1 1 d . . . . .
H17A H 0.2964 0.3214 0.5300 0.044 Uiso 1 1 calc R U . . .
B18 B 0.1020(8) 0.3408(8) 0.5609(3) 0.036(2) Uani 1 1 d . . . . .
H18A H 0.0484 0.3892 0.5415 0.043 Uiso 1 1 calc R U . . .
B19 B 0.1197(9) 0.1840(8) 0.5528(3) 0.036(2) Uani 1 1 d . . . . .
H19A H 0.0848 0.1285 0.5267 0.043 Uiso 1 1 calc R U . . .
B20 B 0.2588(9) 0.1716(8) 0.5799(3) 0.035(2) Uani 1 1 d . . . . .
H20A H 0.3150 0.1020 0.5734 0.042 Uiso 1 1 calc R U . . .
N1 N 0.7937(6) 0.2095(6) 0.92459(19) 0.0353(16) Uani 1 1 d . . . . .
C61 C 0.6917(7) 0.2798(8) 0.9289(2) 0.036(2) Uani 1 1 d . . . . .
H61A H 0.6983 0.3444 0.9117 0.044 Uiso 1 1 calc R U . . .
H61B H 0.6107 0.2221 0.9221 0.044 Uiso 1 1 calc R U . . .
C62 C 0.6904(8) 0.3408(8) 0.9657(3) 0.043(2) Uani 1 1 d . . . . .
H62A H 0.7661 0.4063 0.9721 0.051 Uiso 1 1 calc R U . . .
H62B H 0.6884 0.2793 0.9839 0.051 Uiso 1 1 calc R U . . .
C63 C 0.5737(8) 0.3969(9) 0.9651(3) 0.049(2) Uani 1 1 d . . . . .
H63A H 0.4992 0.3304 0.9582 0.059 Uiso 1 1 calc R U . . .
H63B H 0.5687 0.4313 0.9896 0.059 Uiso 1 1 calc R U . . .
C64 C 0.5717(9) 0.4981(9) 0.9394(3) 0.053(3) Uani 1 1 d . . . . .
H64A H 0.5562 0.4614 0.9147 0.080 Uiso 1 1 calc R U . . .
H64B H 0.6520 0.5566 0.9430 0.080 Uiso 1 1 calc R U . . .
H64C H 0.5057 0.5414 0.9441 0.080 Uiso 1 1 calc R U . . .
C65 C 0.7747(7) 0.1485(8) 0.8873(2) 0.037(2) Uani 1 1 d . . . . .
H65A H 0.6966 0.0851 0.8846 0.045 Uiso 1 1 calc R U . . .
H65B H 0.8433 0.1053 0.8846 0.045 Uiso 1 1 calc R U . . .
C66 C 0.7683(8) 0.2322(9) 0.8567(3) 0.044(2) Uani 1 1 d . . . . .
H66A H 0.6959 0.2712 0.8576 0.053 Uiso 1 1 calc R U . . .
H66B H 0.8443 0.2984 0.8593 0.053 Uiso 1 1 calc R U . . .
C67 C 0.7570(8) 0.1600(8) 0.8220(2) 0.043(2) Uani 1 1 d . . . . .
H67A H 0.6831 0.0916 0.8202 0.052 Uiso 1 1 calc R U . . .
H67B H 0.8309 0.1232 0.8212 0.052 Uiso 1 1 calc R U . . .
C68 C 0.7450(9) 0.2378(9) 0.7893(3) 0.052(2) Uani 1 1 d . . . . .
H68A H 0.7424 0.1862 0.7672 0.077 Uiso 1 1 calc R U . . .
H68B H 0.8166 0.3072 0.7912 0.077 Uiso 1 1 calc R U . . .
H68C H 0.6685 0.2692 0.7889 0.077 Uiso 1 1 calc R U . . .
C69 C 0.9183(7) 0.2978(7) 0.9334(3) 0.039(2) Uani 1 1 d . . . . .
H69A H 0.9277 0.3270 0.9591 0.047 Uiso 1 1 calc R U . . .
H69B H 0.9173 0.3705 0.9193 0.047 Uiso 1 1 calc R U . . .
C70 C 1.0322(7) 0.2472(8) 0.9264(3) 0.043(2) Uani 1 1 d . . . . .
H70A H 1.0387 0.2426 0.9003 0.051 Uiso 1 1 calc R U . . .
H70B H 1.0234 0.1629 0.9345 0.051 Uiso 1 1 calc R U . . .
C71 C 1.1494(7) 0.3302(8) 0.9463(3) 0.048(2) Uani 1 1 d . . . . .
H71A H 1.2225 0.3014 0.9389 0.057 Uiso 1 1 calc R U . . .
H71B H 1.1545 0.4150 0.9388 0.057 Uiso 1 1 calc R U . . .
C72 C 1.1565(9) 0.3341(10) 0.9862(3) 0.058(3) Uani 1 1 d . . . . .
H72A H 1.1444 0.2499 0.9938 0.088 Uiso 1 1 calc R U . . .
H72B H 1.0916 0.3736 0.9942 0.088 Uiso 1 1 calc R U . . .
H72C H 1.2381 0.3814 0.9969 0.088 Uiso 1 1 calc R U . . .
C73 C 0.7909(8) 0.1066(7) 0.9502(3) 0.042(2) Uani 1 1 d . . . . .
H73A H 0.8484 0.0548 0.9430 0.050 Uiso 1 1 calc R U . . .
H73B H 0.8241 0.1452 0.9746 0.050 Uiso 1 1 calc R U . . .
C74 C 0.6685(8) 0.0238(7) 0.9525(3) 0.040(2) Uani 1 1 d . . . . .
H74A H 0.6232 0.0003 0.9282 0.048 Uiso 1 1 calc R U . . .
H74B H 0.6177 0.0669 0.9667 0.048 Uiso 1 1 calc R U . . .
C75 C 0.6904(8) -0.0919(8) 0.9704(3) 0.043(2) Uani 1 1 d . . . . .
H75A H 0.7323 -0.1393 0.9544 0.052 Uiso 1 1 calc R U . . .
H75B H 0.7468 -0.0664 0.9930 0.052 Uiso 1 1 calc R U . . .
C76 C 0.5719(9) -0.1747(9) 0.9787(3) 0.057(3) Uani 1 1 d . . . . .
H76A H 0.5158 -0.2009 0.9565 0.085 Uiso 1 1 calc R U . . .
H76B H 0.5316 -0.1295 0.9953 0.085 Uiso 1 1 calc R U . . .
H76C H 0.5916 -0.2474 0.9897 0.085 Uiso 1 1 calc R U . . .
N2 N 0.8332(6) 0.7131(6) 0.57364(19) 0.0358(16) Uani 1 1 d . . . . .
C81 C 0.7315(7) 0.7810(8) 0.5604(3) 0.041(2) Uani 1 1 d . . . . .
H81A H 0.7022 0.7528 0.5349 0.049 Uiso 1 1 calc R U . . .
H81B H 0.6603 0.7571 0.5742 0.049 Uiso 1 1 calc R U . . .
C82 C 0.7705(8) 0.9203(8) 0.5634(3) 0.047(2) Uani 1 1 d . . . . .
H82A H 0.8499 0.9449 0.5532 0.057 Uiso 1 1 calc R U . . .
H82B H 0.7845 0.9509 0.5890 0.057 Uiso 1 1 calc R U . . .
C83 C 0.6727(9) 0.9797(8) 0.5437(3) 0.052(3) Uani 1 1 d . . . . .
H83A H 0.7060 1.0696 0.5444 0.062 Uiso 1 1 calc R U . . .
H83B H 0.6576 0.9468 0.5183 0.062 Uiso 1 1 calc R U . . .
C84 C 0.5504(9) 0.9583(10) 0.5591(3) 0.062(3) Uani 1 1 d . . . . .
H84A H 0.4995 1.0133 0.5489 0.093 Uiso 1 1 calc R U . . .
H84B H 0.5657 0.9754 0.5852 0.093 Uiso 1 1 calc R U . . .
H84C H 0.5066 0.8724 0.5533 0.093 Uiso 1 1 calc R U . . .
C85 C 0.7756(8) 0.5766(8) 0.5729(3) 0.042(2) Uani 1 1 d . . . . .
H85A H 0.8421 0.5331 0.5809 0.050 Uiso 1 1 calc R U . . .
H85B H 0.7155 0.5657 0.5907 0.050 Uiso 1 1 calc R U . . .
C86 C 0.7097(9) 0.5141(8) 0.5374(3) 0.050(2) Uani 1 1 d . . . . .
H86A H 0.7665 0.5276 0.5187 0.060 Uiso 1 1 calc R U . . .
H86B H 0.6369 0.5499 0.5300 0.060 Uiso 1 1 calc R U . . .
C87 C 0.6674(9) 0.3765(8) 0.5409(3) 0.051(2) Uani 1 1 d . . . . .
H87A H 0.6300 0.3643 0.5636 0.061 Uiso 1 1 calc R U . . .
H87B H 0.7406 0.3380 0.5423 0.061 Uiso 1 1 calc R U . . .
C88 C 0.5724(9) 0.3119(10) 0.5094(3) 0.062(3) Uani 1 1 d . . . . .
H88A H 0.6070 0.3281 0.4868 0.093 Uiso 1 1 calc R U . . .
H88B H 0.4961 0.3435 0.5095 0.093 Uiso 1 1 calc R U . . .
H88C H 0.5536 0.2228 0.5119 0.093 Uiso 1 1 calc R U . . .
C89 C 0.9354(7) 0.7375(8) 0.5489(3) 0.040(2) Uani 1 1 d . . . . .
H89A H 0.8989 0.7062 0.5242 0.048 Uiso 1 1 calc R U . . .
H89B H 0.9660 0.8277 0.5490 0.048 Uiso 1 1 calc R U . . .
C90 C 1.0460(9) 0.6782(9) 0.5593(3) 0.055(3) Uani 1 1 d . . . . .
H90A H 1.0170 0.5882 0.5603 0.066 Uiso 1 1 calc R U . . .
H90B H 1.0880 0.7132 0.5833 0.066 Uiso 1 1 calc R U . . .
C91 C 1.1366(8) 0.7040(8) 0.5312(3) 0.045(2) Uani 1 1 d . . . . .
H91A H 1.2047 0.6599 0.5366 0.054 Uiso 1 1 calc R U . . .
H91B H 1.0924 0.6711 0.5073 0.054 Uiso 1 1 calc R U . . .
C92 C 1.1914(10) 0.8393(9) 0.5301(4) 0.066(3) Uani 1 1 d . . . . .
H92A H 1.2617 0.8495 0.5160 0.099 Uiso 1 1 calc R U . . .
H92B H 1.2199 0.8764 0.5546 0.099 Uiso 1 1 calc R U . . .
H92C H 1.1280 0.8802 0.5190 0.099 Uiso 1 1 calc R U . . .
C93 C 0.8873(8) 0.7571(8) 0.6119(3) 0.041(2) Uani 1 1 d . . . . .
H93A H 0.9412 0.7013 0.6205 0.049 Uiso 1 1 calc R U . . .
H93B H 0.9410 0.8401 0.6117 0.049 Uiso 1 1 calc R U . . .
C94 C 0.7966(8) 0.7646(8) 0.6385(3) 0.045(2) Uani 1 1 d . . . . .
H94A H 0.7251 0.6938 0.6334 0.054 Uiso 1 1 calc R U . . .
H94B H 0.7651 0.8413 0.6362 0.054 Uiso 1 1 calc R U . . .
C95 C 0.8584(8) 0.7632(8) 0.6763(3) 0.042(2) Uani 1 1 d . . . . .
H95A H 0.8051 0.7892 0.6935 0.051 Uiso 1 1 calc R U . . .
H95B H 0.9386 0.8236 0.6797 0.051 Uiso 1 1 calc R U . . .
C96 C 0.8815(9) 0.6350(9) 0.6847(3) 0.053(2) Uani 1 1 d . . . . .
H96A H 0.9446 0.6145 0.6704 0.079 Uiso 1 1 calc R U . . .
H96B H 0.8040 0.5731 0.6787 0.079 Uiso 1 1 calc R U . . .
H96C H 0.9106 0.6357 0.7103 0.079 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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
O1 P1 C9 112.9(4) . . ?
O1 P1 C1 116.2(4) . . ?
C9 P1 C1 104.5(4) . . ?
O1 P1 C3 111.8(4) . . ?
C9 P1 C3 104.4(4) . . ?
C1 P1 C3 106.0(4) . . ?
O2 P2 C15 110.8(4) . . ?
O2 P2 C2 113.0(3) . . ?
C15 P2 C2 105.2(4) . . ?
O2 P2 C21 112.0(4) . . ?
C15 P2 C21 106.3(4) . . ?
C2 P2 C21 109.1(4) . . ?
B1 C1 B2 68.8(6) . . ?
B1 C1 P1 113.6(6) . . ?
B2 C1 P1 115.5(6) . . ?
B1 C1 H1 127(5) . . ?
B2 C1 H1 120(5) . . ?
P1 C1 H1 108(5) . . ?
B6 C2 B3 107.1(6) . . ?
B6 C2 B5 66.9(6) . . ?
B3 C2 B5 115.3(7) . . ?
B6 C2 B4 115.6(7) . . ?
B3 C2 B4 65.5(5) . . ?
B5 C2 B4 62.4(5) . . ?
B6 C2 P2 122.4(5) . . ?
B3 C2 P2 115.1(6) . . ?
B5 C2 P2 120.9(5) . . ?
B4 C2 P2 116.7(5) . . ?
C4 C3 C8 119.3(8) . . ?
C4 C3 P1 118.3(7) . . ?
C8 C3 P1 122.1(6) . . ?
C3 C4 C5 119.6(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.8(9) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 121.0(10) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.3(10) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C3 120.9(9) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C14 C9 C10 119.0(8) . . ?
C14 C9 P1 119.6(7) . . ?
C10 C9 P1 121.4(7) . . ?
C11 C10 C9 120.5(8) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.4(9) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.1(8) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 120.4(9) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.6(9) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C20 118.2(8) . . ?
C16 C15 P2 125.8(6) . . ?
C20 C15 P2 116.0(6) . . ?
C15 C16 C17 120.8(8) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 121.2(8) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.2(9) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.9(9) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 119.6(8) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C26 C21 C22 119.5(7) . . ?
C26 C21 P2 124.7(6) . . ?
C22 C21 P2 115.7(6) . . ?
C21 C22 C23 118.8(8) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 119.9(8) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 121.1(8) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 119.3(8) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C21 121.3(8) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C1 B1 B7 115.2(7) . . ?
C1 B1 B10 133.8(7) . . ?
B7 B1 B10 59.9(5) . . ?
C1 B1 B2 55.6(5) . . ?
B7 B1 B2 60.1(5) . . ?
B10 B1 B2 106.4(6) . . ?
C1 B1 B6 84.1(6) . . ?
B7 B1 B6 102.4(6) . . ?
B10 B1 B6 56.4(5) . . ?
B2 B1 B6 101.9(6) . . ?
C1 B1 H1A 103.2 . . ?
B7 B1 H1A 124.4 . . ?
B10 B1 H1A 116.7 . . ?
B2 B1 H1A 130.9 . . ?
B6 B1 H1A 120.9 . . ?
C1 B2 B8 133.7(7) . . ?
C1 B2 B7 114.4(6) . . ?
B8 B2 B7 59.9(6) . . ?
C1 B2 B1 55.6(5) . . ?
B8 B2 B1 105.8(6) . . ?
B7 B2 B1 59.3(5) . . ?
C1 B2 B3 85.0(6) . . ?
B8 B2 B3 56.0(5) . . ?
B7 B2 B3 102.6(7) . . ?
B1 B2 B3 102.9(6) . . ?
C1 B2 H2 103.1 . . ?
B8 B2 H2 117.1 . . ?
B7 B2 H2 125.0 . . ?
B1 B2 H2 130.9 . . ?
B3 B2 H2 120.0 . . ?
C2 B3 B8 105.4(7) . . ?
C2 B3 B4 58.6(5) . . ?
B8 B3 B4 59.0(6) . . ?
C2 B3 B2 113.3(6) . . ?
B8 B3 B2 60.3(6) . . ?
B4 B3 B2 111.1(7) . . ?
C2 B3 H3 114.9 . . ?
B8 B3 H3 136.2 . . ?
B4 B3 H3 131.4 . . ?
B2 B3 H3 114.3 . . ?
C2 B4 B8 102.1(6) . . ?
C2 B4 B9 103.8(7) . . ?
B8 B4 B9 60.5(6) . . ?
C2 B4 B5 58.8(5) . . ?
B8 B4 B5 108.1(7) . . ?
B9 B4 B5 60.2(6) . . ?
C2 B4 B3 55.9(4) . . ?
B8 B4 B3 57.7(5) . . ?
B9 B4 B3 104.7(7) . . ?
B5 B4 B3 104.6(6) . . ?
C2 B4 H4A 126.1 . . ?
B8 B4 H4A 122.9 . . ?
B9 B4 H4A 122.7 . . ?
B5 B4 H4A 121.6 . . ?
B3 B4 H4A 125.0 . . ?
C2 B5 B4 58.9(5) . . ?
C2 B5 B9 103.5(6) . . ?
B4 B5 B9 59.7(6) . . ?
C2 B5 B10 101.7(7) . . ?
B4 B5 B10 107.6(7) . . ?
B9 B5 B10 60.7(6) . . ?
C2 B5 B6 54.7(5) . . ?
B4 B5 B6 103.1(6) . . ?
B9 B5 B6 103.8(7) . . ?
B10 B5 B6 57.6(6) . . ?
C2 B5 H5A 126.3 . . ?
B4 B5 H5A 122.2 . . ?
B9 B5 H5A 122.9 . . ?
B10 B5 H5A 122.9 . . ?
B6 B5 H5A 126.1 . . ?
C2 B6 B10 106.1(7) . . ?
C2 B6 B5 58.4(5) . . ?
B10 B6 B5 59.3(6) . . ?
C2 B6 B1 113.9(6) . . ?
B10 B6 B1 60.3(5) . . ?
B5 B6 B1 111.1(7) . . ?
C2 B6 H6A 127.6 . . ?
B10 B6 H6A 121.2 . . ?
B5 B6 H6A 129.3 . . ?
B1 B6 H6A 108.6 . . ?
B9 B7 B8 59.0(6) . . ?
B9 B7 B10 59.8(5) . . ?
B8 B7 B10 103.3(7) . . ?
B9 B7 B1 110.2(7) . . ?
B8 B7 B1 106.4(7) . . ?
B10 B7 B1 60.1(5) . . ?
B9 B7 B2 109.3(8) . . ?
B8 B7 B2 59.2(6) . . ?
B10 B7 B2 107.0(7) . . ?
B1 B7 B2 60.6(5) . . ?
B9 B7 H7A 120.3 . . ?
B8 B7 H7A 124.7 . . ?
B10 B7 H7A 123.8 . . ?
B1 B7 H7A 120.8 . . ?
B2 B7 H7A 121.2 . . ?
B3 B8 B4 63.3(5) . . ?
B3 B8 B9 108.6(7) . . ?
B4 B8 B9 60.2(6) . . ?
B3 B8 B2 63.7(6) . . ?
B4 B8 B2 117.5(7) . . ?
B9 B8 B2 111.1(7) . . ?
B3 B8 B7 109.2(7) . . ?
B4 B8 B7 110.5(6) . . ?
B9 B8 B7 59.4(6) . . ?
B2 B8 B7 60.9(5) . . ?
B3 B8 H8A 120.2 . . ?
B4 B8 H8A 117.3 . . ?
B9 B8 H8A 122.4 . . ?
B2 B8 H8A 116.6 . . ?
B7 B8 H8A 122.1 . . ?
B4 B9 B8 59.3(5) . . ?
B4 B9 B5 60.1(5) . . ?
B8 B9 B5 107.0(7) . . ?
B4 B9 B7 111.7(8) . . ?
B8 B9 B7 61.6(6) . . ?
B5 B9 B7 111.8(8) . . ?
B4 B9 B10 107.3(7) . . ?
B8 B9 B10 106.3(8) . . ?
B5 B9 B10 59.9(6) . . ?
B7 B9 B10 61.2(6) . . ?
B4 B9 H9 121.2 . . ?
B8 B9 H9 123.0 . . ?
B5 B9 H9 121.1 . . ?
B7 B9 H9 118.0 . . ?
B10 B9 H9 122.9 . . ?
B6 B10 B5 63.0(6) . . ?
B6 B10 B9 107.0(7) . . ?
B5 B10 B9 59.5(6) . . ?
B6 B10 B7 107.8(7) . . ?
B5 B10 B7 109.6(7) . . ?
B9 B10 B7 59.0(6) . . ?
B6 B10 B1 63.4(6) . . ?
B5 B10 B1 116.7(8) . . ?
B9 B10 B1 109.5(7) . . ?
B7 B10 B1 60.1(5) . . ?
B6 B10 H10A 121.0 . . ?
B5 B10 H10A 117.7 . . ?
B9 B10 H10A 123.5 . . ?
B7 B10 H10A 122.9 . . ?
B1 B10 H10A 117.3 . . ?
O3 P3 C33 111.9(4) . . ?
O3 P3 C39 112.8(4) . . ?
C33 P3 C39 104.8(4) . . ?
O3 P3 C31 116.3(4) . . ?
C33 P3 C31 104.7(4) . . ?
C39 P3 C31 105.2(4) . . ?
O4 P4 C51 110.2(4) . . ?
O4 P4 C32 111.8(3) . . ?
C51 P4 C32 107.6(4) . . ?
O4 P4 C45 110.9(3) . . ?
C51 P4 C45 106.2(4) . . ?
C32 P4 C45 109.9(4) . . ?
B11 C31 B12 68.5(6) . . ?
B11 C31 P3 114.5(6) . . ?
B12 C31 P3 110.7(6) . . ?
B11 C31 H31 119(6) . . ?
B12 C31 H31 116(6) . . ?
P3 C31 H31 118(6) . . ?
B13 C32 B16 105.9(6) . . ?
B13 C32 B15 115.3(7) . . ?
B16 C32 B15 65.5(6) . . ?
B13 C32 B14 66.7(6) . . ?
B16 C32 B14 114.3(7) . . ?
B15 C32 B14 62.2(5) . . ?
B13 C32 P4 123.8(6) . . ?
B16 C32 P4 114.0(6) . . ?
B15 C32 P4 116.6(5) . . ?
B14 C32 P4 123.3(5) . . ?
C38 C33 C34 118.8(7) . . ?
C38 C33 P3 120.3(6) . . ?
C34 C33 P3 120.9(6) . . ?
C35 C34 C33 119.2(8) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 121.1(8) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 119.5(8) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.7(9) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 120.6(9) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C40 C39 C44 117.7(8) . . ?
C40 C39 P3 122.5(6) . . ?
C44 C39 P3 119.6(7) . . ?
C41 C40 C39 121.2(8) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 119.2(8) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C43 C42 C41 121.2(9) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 119.3(8) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C39 121.4(8) . . ?
C43 C44 H44 119.3 . . ?
C39 C44 H44 119.3 . . ?
C50 C45 C46 119.1(8) . . ?
C50 C45 P4 124.6(6) . . ?
C46 C45 P4 116.3(6) . . ?
C47 C46 C45 120.4(8) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C46 119.6(8) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 122.5(8) . . ?
C47 C48 H48 118.8 . . ?
C49 C48 H48 118.8 . . ?
C48 C49 C50 118.1(9) . . ?
C48 C49 H49 121.0 . . ?
C50 C49 H49 121.0 . . ?
C45 C50 C49 120.3(9) . . ?
C45 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C56 118.5(8) . . ?
C52 C51 P4 118.8(6) . . ?
C56 C51 P4 122.5(7) . . ?
C51 C52 C53 120.7(8) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 120.5(9) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.7(9) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C54 C55 C56 120.3(9) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 119.3(8) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C31 B11 B17 113.2(7) . . ?
C31 B11 B20 130.6(7) . . ?
B17 B11 B20 60.2(6) . . ?
C31 B11 B12 55.9(5) . . ?
B17 B11 B12 58.1(5) . . ?
B20 B11 B12 105.0(7) . . ?
C31 B11 B16 82.8(6) . . ?
B17 B11 B16 100.8(7) . . ?
B20 B11 B16 54.7(5) . . ?
B12 B11 B16 101.5(6) . . ?
C31 B11 H11A 104.9 . . ?
B17 B11 H11A 125.4 . . ?
B20 B11 H11A 117.9 . . ?
B12 B11 H11A 130.9 . . ?
B16 B11 H11A 121.9 . . ?
C31 B12 B17 113.9(7) . . ?
C31 B12 B18 133.3(8) . . ?
B17 B12 B18 61.7(5) . . ?
C31 B12 B11 55.6(5) . . ?
B17 B12 B11 59.2(5) . . ?
B18 B12 B11 108.7(7) . . ?
C31 B12 B13 81.5(6) . . ?
B17 B12 B13 103.2(7) . . ?
B18 B12 B13 57.7(6) . . ?
B11 B12 B13 102.3(6) . . ?
C31 B12 H12A 105.0 . . ?
B17 B12 H12A 124.3 . . ?
B18 B12 H12A 114.7 . . ?
B11 B12 H12A 130.0 . . ?
B13 B12 H12A 121.1 . . ?
C32 B13 B18 107.1(7) . . ?
C32 B13 B14 58.1(5) . . ?
B18 B13 B14 59.7(6) . . ?
C32 B13 B12 115.2(6) . . ?
B18 B13 B12 58.6(5) . . ?
B14 B13 B12 109.6(7) . . ?
C32 B13 H13A 129.8 . . ?
B18 B13 H13A 118.9 . . ?
B14 B13 H13A 132.2 . . ?
B12 B13 H13A 105.5 . . ?
C32 B14 B15 58.5(5) . . ?
C32 B14 B19 104.6(6) . . ?
B15 B14 B19 61.1(5) . . ?
C32 B14 B18 103.0(6) . . ?
B15 B14 B18 109.3(6) . . ?
B19 B14 B18 61.0(5) . . ?
C32 B14 B13 55.2(5) . . ?
B15 B14 B13 103.2(6) . . ?
B19 B14 B13 103.9(6) . . ?
B18 B14 B13 57.6(5) . . ?
C32 B14 H14A 125.8 . . ?
B15 B14 H14A 121.6 . . ?
B19 B14 H14A 122.3 . . ?
B18 B14 H14A 122.0 . . ?
B13 B14 H14A 126.4 . . ?
C32 B15 B14 59.3(5) . . ?
C32 B15 B20 102.4(6) . . ?
B14 B15 B20 107.9(7) . . ?
C32 B15 B19 104.5(6) . . ?
B14 B15 B19 60.1(5) . . ?
B20 B15 B19 60.4(5) . . ?
C32 B15 B16 56.2(5) . . ?
B14 B15 B16 104.7(6) . . ?
B20 B15 B16 57.1(5) . . ?
B19 B15 B16 104.1(7) . . ?
C32 B15 H15 125.4 . . ?
B14 B15 H15 121.6 . . ?
B20 B15 H15 123.2 . . ?
B19 B15 H15 122.8 . . ?
B16 B15 H15 125.4 . . ?
C32 B16 B20 106.8(8) . . ?
C32 B16 B15 58.3(5) . . ?
B20 B16 B15 60.3(6) . . ?
C32 B16 B11 113.9(6) . . ?
B20 B16 B11 59.7(5) . . ?
B15 B16 B11 111.3(7) . . ?
C32 B16 H16A 116.8 . . ?
B20 B16 H16A 124.7 . . ?
B15 B16 H16A 117.7 . . ?
B11 B16 H16A 122.2 . . ?
B19 B17 B12 111.4(7) . . ?
B19 B17 B11 112.7(7) . . ?
B12 B17 B11 62.7(5) . . ?
B19 B17 B20 60.5(5) . . ?
B12 B17 B20 108.6(7) . . ?
B11 B17 B20 60.3(5) . . ?
B19 B17 B18 61.0(5) . . ?
B12 B17 B18 59.2(5) . . ?
B11 B17 B18 109.5(7) . . ?
B20 B17 B18 105.8(7) . . ?
B19 B17 H17A 118.7 . . ?
B12 B17 H17A 120.2 . . ?
B11 B17 H17A 118.9 . . ?
B20 B17 H17A 123.1 . . ?
B18 B17 H17A 123.0 . . ?
B13 B18 B12 63.7(6) . . ?
B13 B18 B14 62.7(6) . . ?
B12 B18 B14 116.3(8) . . ?
B13 B18 B19 106.3(7) . . ?
B12 B18 B19 108.6(6) . . ?
B14 B18 B19 59.2(5) . . ?
B13 B18 B17 105.7(7) . . ?
B12 B18 B17 59.1(5) . . ?
B14 B18 B17 107.2(6) . . ?
B19 B18 B17 57.8(5) . . ?
B13 B18 H18A 121.5 . . ?
B12 B18 H18A 117.5 . . ?
B14 B18 H18A 118.4 . . ?
B19 B18 H18A 124.0 . . ?
B17 B18 H18A 124.9 . . ?
B17 B19 B14 110.6(7) . . ?
B17 B19 B20 61.2(5) . . ?
B14 B19 B20 105.6(7) . . ?
B17 B19 B15 110.3(7) . . ?
B14 B19 B15 58.7(5) . . ?
B20 B19 B15 59.0(5) . . ?
B17 B19 B18 61.2(5) . . ?
B14 B19 B18 59.8(5) . . ?
B20 B19 B18 106.4(7) . . ?
B15 B19 B18 106.5(7) . . ?
B17 B19 H19A 118.7 . . ?
B14 B19 H19A 122.1 . . ?
B20 B19 H19A 123.3 . . ?
B15 B19 H19A 122.2 . . ?
B18 B19 H19A 122.6 . . ?
B16 B20 B15 62.6(6) . . ?
B16 B20 B19 108.4(7) . . ?
B15 B20 B19 60.6(5) . . ?
B16 B20 B17 108.3(7) . . ?
B15 B20 B17 109.2(6) . . ?
B19 B20 B17 58.3(5) . . ?
B16 B20 B11 65.6(6) . . ?
B15 B20 B11 118.1(7) . . ?
B19 B20 B11 109.9(6) . . ?
B17 B20 B11 59.4(5) . . ?
B16 B20 H20A 119.8 . . ?
B15 B20 H20A 117.4 . . ?
B19 B20 H20A 122.9 . . ?
B17 B20 H20A 123.8 . . ?
B11 B20 H20A 116.3 . . ?
C65 N1 C69 113.0(7) . . ?
C65 N1 C61 109.1(6) . . ?
C69 N1 C61 108.8(6) . . ?
C65 N1 C73 106.7(6) . . ?
C69 N1 C73 107.2(6) . . ?
C61 N1 C73 112.1(6) . . ?
C62 C61 N1 116.8(7) . . ?
C62 C61 H61A 108.1 . . ?
N1 C61 H61A 108.1 . . ?
C62 C61 H61B 108.1 . . ?
N1 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?
C61 C62 C63 108.3(8) . . ?
C61 C62 H62A 110.0 . . ?
C63 C62 H62A 110.0 . . ?
C61 C62 H62B 110.0 . . ?
C63 C62 H62B 110.0 . . ?
H62A C62 H62B 108.4 . . ?
C64 C63 C62 113.9(8) . . ?
C64 C63 H63A 108.8 . . ?
C62 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
C62 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N1 C65 C66 116.6(7) . . ?
N1 C65 H65A 108.1 . . ?
C66 C65 H65A 108.1 . . ?
N1 C65 H65B 108.1 . . ?
C66 C65 H65B 108.1 . . ?
H65A C65 H65B 107.3 . . ?
C67 C66 C65 110.0(7) . . ?
C67 C66 H66A 109.7 . . ?
C65 C66 H66A 109.7 . . ?
C67 C66 H66B 109.7 . . ?
C65 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C66 C67 C68 113.3(8) . . ?
C66 C67 H67A 108.9 . . ?
C68 C67 H67A 108.9 . . ?
C66 C67 H67B 108.9 . . ?
C68 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N1 C69 C70 116.4(7) . . ?
N1 C69 H69A 108.2 . . ?
C70 C69 H69A 108.2 . . ?
N1 C69 H69B 108.2 . . ?
C70 C69 H69B 108.2 . . ?
H69A C69 H69B 107.3 . . ?
C69 C70 C71 110.3(7) . . ?
C69 C70 H70A 109.6 . . ?
C71 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
C71 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C72 C71 C70 114.6(8) . . ?
C72 C71 H71A 108.6 . . ?
C70 C71 H71A 108.6 . . ?
C72 C71 H71B 108.6 . . ?
C70 C71 H71B 108.6 . . ?
H71A C71 H71B 107.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N1 117.3(7) . . ?
C74 C73 H73A 108.0 . . ?
N1 C73 H73A 108.0 . . ?
C74 C73 H73B 108.0 . . ?
N1 C73 H73B 108.0 . . ?
H73A C73 H73B 107.2 . . ?
C73 C74 C75 108.8(7) . . ?
C73 C74 H74A 109.9 . . ?
C75 C74 H74A 109.9 . . ?
C73 C74 H74B 109.9 . . ?
C75 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
C76 C75 C74 113.2(8) . . ?
C76 C75 H75A 108.9 . . ?
C74 C75 H75A 108.9 . . ?
C76 C75 H75B 108.9 . . ?
C74 C75 H75B 108.9 . . ?
H75A C75 H75B 107.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C93 N2 C85 107.7(6) . . ?
C93 N2 C89 109.8(6) . . ?
C85 N2 C89 111.6(6) . . ?
C93 N2 C81 111.3(6) . . ?
C85 N2 C81 108.5(6) . . ?
C89 N2 C81 108.0(6) . . ?
C82 C81 N2 115.2(7) . . ?
C82 C81 H81A 108.5 . . ?
N2 C81 H81A 108.5 . . ?
C82 C81 H81B 108.5 . . ?
N2 C81 H81B 108.5 . . ?
H81A C81 H81B 107.5 . . ?
C81 C82 C83 111.8(8) . . ?
C81 C82 H82A 109.3 . . ?
C83 C82 H82A 109.3 . . ?
C81 C82 H82B 109.3 . . ?
C83 C82 H82B 109.3 . . ?
H82A C82 H82B 107.9 . . ?
C84 C83 C82 114.2(9) . . ?
C84 C83 H83A 108.7 . . ?
C82 C83 H83A 108.7 . . ?
C84 C83 H83B 108.7 . . ?
C82 C83 H83B 108.7 . . ?
H83A C83 H83B 107.6 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 N2 116.8(7) . . ?
C86 C85 H85A 108.1 . . ?
N2 C85 H85A 108.1 . . ?
C86 C85 H85B 108.1 . . ?
N2 C85 H85B 108.1 . . ?
H85A C85 H85B 107.3 . . ?
C85 C86 C87 109.5(8) . . ?
C85 C86 H86A 109.8 . . ?
C87 C86 H86A 109.8 . . ?
C85 C86 H86B 109.8 . . ?
C87 C86 H86B 109.8 . . ?
H86A C86 H86B 108.2 . . ?
C86 C87 C88 112.5(9) . . ?
C86 C87 H87A 109.1 . . ?
C88 C87 H87A 109.1 . . ?
C86 C87 H87B 109.1 . . ?
C88 C87 H87B 109.1 . . ?
H87A C87 H87B 107.8 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 N2 114.3(7) . . ?
C90 C89 H89A 108.7 . . ?
N2 C89 H89A 108.7 . . ?
C90 C89 H89B 108.7 . . ?
N2 C89 H89B 108.7 . . ?
H89A C89 H89B 107.6 . . ?
C89 C90 C91 108.5(8) . . ?
C89 C90 H90A 110.0 . . ?
C91 C90 H90A 110.0 . . ?
C89 C90 H90B 110.0 . . ?
C91 C90 H90B 110.0 . . ?
H90A C90 H90B 108.4 . . ?
C92 C91 C90 112.9(8) . . ?
C92 C91 H91A 109.0 . . ?
C90 C91 H91A 109.0 . . ?
C92 C91 H91B 109.0 . . ?
C90 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 N2 116.9(7) . . ?
C94 C93 H93A 108.1 . . ?
N2 C93 H93A 108.1 . . ?
C94 C93 H93B 108.1 . . ?
N2 C93 H93B 108.1 . . ?
H93A C93 H93B 107.3 . . ?
C93 C94 C95 110.5(7) . . ?
C93 C94 H94A 109.5 . . ?
C95 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C95 C94 H94B 109.5 . . ?
H94A C94 H94B 108.1 . . ?
C94 C95 C96 112.5(8) . . ?
C94 C95 H95A 109.1 . . ?
C96 C95 H95A 109.1 . . ?
C94 C95 H95B 109.1 . . ?
C96 C95 H95B 109.1 . . ?
H95A C95 H95B 107.8 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 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 O1 1.497(6) . ?
P1 C9 1.805(8) . ?
P1 C1 1.808(8) . ?
P1 C3 1.825(9) . ?
P2 O2 1.474(6) . ?
P2 C15 1.804(8) . ?
P2 C2 1.820(8) . ?
P2 C21 1.820(8) . ?
C1 B1 1.630(14) . ?
C1 B2 1.630(13) . ?
C1 H1 1.00(2) . ?
C2 B6 1.632(12) . ?
C2 B3 1.653(10) . ?
C2 B5 1.703(13) . ?
C2 B4 1.705(11) . ?
C3 C4 1.384(12) . ?
C3 C8 1.400(13) . ?
C4 C5 1.417(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.375(12) . ?
C9 C10 1.407(12) . ?
C10 C11 1.371(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(12) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.383(11) . ?
C15 C20 1.423(11) . ?
C16 C17 1.396(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.358(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.382(11) . ?
C21 C22 1.393(12) . ?
C22 C23 1.409(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
B1 B7 1.817(14) . ?
B1 B10 1.817(13) . ?
B1 B2 1.841(12) . ?
B1 B6 1.870(13) . ?
B1 H1A 1.1200 . ?
B2 B8 1.800(14) . ?
B2 B7 1.831(14) . ?
B2 B3 1.858(15) . ?
B2 H2 1.1200 . ?
B3 B8 1.719(15) . ?
B3 B4 1.817(13) . ?
B3 H3 1.0997 . ?
B4 B8 1.744(13) . ?
B4 B9 1.759(15) . ?
B4 B5 1.765(12) . ?
B4 H4A 1.1200 . ?
B5 B9 1.767(14) . ?
B5 B10 1.775(15) . ?
B5 B6 1.839(14) . ?
B5 H5A 1.1200 . ?
B6 B10 1.742(15) . ?
B6 H6A 1.1721 . ?
B7 B9 1.773(16) . ?
B7 B8 1.812(14) . ?
B7 B10 1.813(12) . ?
B7 H7A 1.1200 . ?
B8 B9 1.765(14) . ?
B8 H8A 1.1200 . ?
B9 B10 1.789(15) . ?
B9 H9 1.1200 . ?
B10 H10A 1.1200 . ?
P3 O3 1.493(6) . ?
P3 C33 1.799(8) . ?
P3 C39 1.810(9) . ?
P3 C31 1.822(9) . ?
P4 O4 1.484(5) . ?
P4 C51 1.808(9) . ?
P4 C32 1.813(9) . ?
P4 C45 1.814(8) . ?
C31 B11 1.639(12) . ?
C31 B12 1.645(13) . ?
C31 H31 1.00(2) . ?
C32 B13 1.642(12) . ?
C32 B16 1.645(11) . ?
C32 B15 1.686(12) . ?
C32 B14 1.699(13) . ?
C33 C38 1.395(11) . ?
C33 C34 1.415(11) . ?
C34 C35 1.370(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.402(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.361(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(11) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.392(12) . ?
C39 C44 1.405(11) . ?
C40 C41 1.387(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.361(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(12) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.386(12) . ?
C45 C46 1.410(12) . ?
C46 C47 1.380(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.359(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.415(12) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.398(12) . ?
C51 C56 1.402(11) . ?
C52 C53 1.410(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.352(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.374(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.430(14) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
B11 B17 1.784(14) . ?
B11 B20 1.801(14) . ?
B11 B12 1.847(13) . ?
B11 B16 1.900(13) . ?
B11 H11A 1.1200 . ?
B12 B17 1.764(14) . ?
B12 B18 1.765(14) . ?
B12 B13 1.854(13) . ?
B12 H12A 1.1200 . ?
B13 B18 1.748(16) . ?
B13 B14 1.838(13) . ?
B13 H13A 1.2178 . ?
B14 B15 1.748(12) . ?
B14 B19 1.774(13) . ?
B14 B18 1.786(13) . ?
B14 H14A 1.1200 . ?
B15 B20 1.763(13) . ?
B15 B19 1.792(14) . ?
B15 B16 1.801(14) . ?
B15 H15 1.1200 . ?
B16 B20 1.704(15) . ?
B16 H16A 1.0661 . ?
B17 B19 1.747(14) . ?
B17 B20 1.800(13) . ?
B17 B18 1.810(13) . ?
B17 H17A 1.1200 . ?
B18 B19 1.806(12) . ?
B18 H18A 1.1200 . ?
B19 B20 1.788(14) . ?
B19 H19A 1.1200 . ?
B20 H20A 1.1200 . ?
N1 C65 1.499(11) . ?
N1 C69 1.513(10) . ?
N1 C61 1.518(10) . ?
N1 C73 1.533(11) . ?
C61 C62 1.512(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.544(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.522(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.521(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.476(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.551(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.525(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.525(12) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.496(14) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.489(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.533(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.514(12) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
N2 C93 1.512(12) . ?
N2 C85 1.517(11) . ?
N2 C89 1.532(10) . ?
N2 C81 1.536(10) . ?
C81 C82 1.514(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.527(12) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.510(14) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.513(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.522(13) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.536(14) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.532(12) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.534(12) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.507(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.503(12) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.515(13) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.542(12) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 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
O1 P1 C1 B1 52.2(7) . . . . ?
C9 P1 C1 B1 -72.9(6) . . . . ?
C3 P1 C1 B1 177.1(5) . . . . ?
O1 P1 C1 B2 -24.6(8) . . . . ?
C9 P1 C1 B2 -149.7(6) . . . . ?
C3 P1 C1 B2 100.3(7) . . . . ?
O2 P2 C2 B6 171.8(6) . . . . ?
C15 P2 C2 B6 50.8(7) . . . . ?
C21 P2 C2 B6 -62.8(7) . . . . ?
O2 P2 C2 B3 38.8(7) . . . . ?
C15 P2 C2 B3 -82.2(6) . . . . ?
C21 P2 C2 B3 164.2(5) . . . . ?
O2 P2 C2 B5 -107.4(6) . . . . ?
C15 P2 C2 B5 131.5(6) . . . . ?
C21 P2 C2 B5 17.9(7) . . . . ?
O2 P2 C2 B4 -35.1(6) . . . . ?
C15 P2 C2 B4 -156.1(6) . . . . ?
C21 P2 C2 B4 90.2(6) . . . . ?
O1 P1 C3 C4 83.4(7) . . . . ?
C9 P1 C3 C4 -154.2(7) . . . . ?
C1 P1 C3 C4 -44.2(7) . . . . ?
O1 P1 C3 C8 -90.4(8) . . . . ?
C9 P1 C3 C8 32.0(8) . . . . ?
C1 P1 C3 C8 142.1(7) . . . . ?
C8 C3 C4 C5 -2.1(13) . . . . ?
P1 C3 C4 C5 -176.0(7) . . . . ?
C3 C4 C5 C6 0.1(14) . . . . ?
C4 C5 C6 C7 0.7(15) . . . . ?
C5 C6 C7 C8 0.6(16) . . . . ?
C6 C7 C8 C3 -2.7(15) . . . . ?
C4 C3 C8 C7 3.5(14) . . . . ?
P1 C3 C8 C7 177.1(8) . . . . ?
O1 P1 C9 C14 -6.2(9) . . . . ?
C1 P1 C9 C14 120.9(8) . . . . ?
C3 P1 C9 C14 -127.9(7) . . . . ?
O1 P1 C9 C10 175.4(7) . . . . ?
C1 P1 C9 C10 -57.5(9) . . . . ?
C3 P1 C9 C10 53.7(8) . . . . ?
C14 C9 C10 C11 2.1(14) . . . . ?
P1 C9 C10 C11 -179.5(7) . . . . ?
C9 C10 C11 C12 -3.5(15) . . . . ?
C10 C11 C12 C13 2.1(14) . . . . ?
C11 C12 C13 C14 0.7(13) . . . . ?
C10 C9 C14 C13 0.8(14) . . . . ?
P1 C9 C14 C13 -177.7(7) . . . . ?
C12 C13 C14 C9 -2.1(13) . . . . ?
O2 P2 C15 C16 132.0(7) . . . . ?
C2 P2 C15 C16 -105.5(8) . . . . ?
C21 P2 C15 C16 10.0(9) . . . . ?
O2 P2 C15 C20 -48.7(7) . . . . ?
C2 P2 C15 C20 73.7(7) . . . . ?
C21 P2 C15 C20 -170.7(6) . . . . ?
C20 C15 C16 C17 2.0(12) . . . . ?
P2 C15 C16 C17 -178.7(7) . . . . ?
C15 C16 C17 C18 -2.0(14) . . . . ?
C16 C17 C18 C19 0.2(14) . . . . ?
C17 C18 C19 C20 1.7(14) . . . . ?
C18 C19 C20 C15 -1.6(14) . . . . ?
C16 C15 C20 C19 -0.2(13) . . . . ?
P2 C15 C20 C19 -179.6(7) . . . . ?
O2 P2 C21 C26 176.6(7) . . . . ?
C15 P2 C21 C26 -62.3(8) . . . . ?
C2 P2 C21 C26 50.7(8) . . . . ?
O2 P2 C21 C22 -4.7(8) . . . . ?
C15 P2 C21 C22 116.5(7) . . . . ?
C2 P2 C21 C22 -130.6(6) . . . . ?
C26 C21 C22 C23 1.2(13) . . . . ?
P2 C21 C22 C23 -177.6(7) . . . . ?
C21 C22 C23 C24 0.5(13) . . . . ?
C22 C23 C24 C25 -2.1(15) . . . . ?
C23 C24 C25 C26 2.0(15) . . . . ?
C24 C25 C26 C21 -0.2(14) . . . . ?
C22 C21 C26 C25 -1.4(13) . . . . ?
P2 C21 C26 C25 177.3(7) . . . . ?
B2 C1 B1 B7 -7.9(7) . . . . ?
P1 C1 B1 B7 -117.5(7) . . . . ?
B2 C1 B1 B10 -79.4(10) . . . . ?
P1 C1 B1 B10 171.0(7) . . . . ?
P1 C1 B1 B2 -109.6(7) . . . . ?
B2 C1 B1 B6 -108.8(6) . . . . ?
P1 C1 B1 B6 141.7(5) . . . . ?
B1 C1 B2 B8 78.6(10) . . . . ?
P1 C1 B2 B8 -174.5(8) . . . . ?
B1 C1 B2 B7 7.8(7) . . . . ?
P1 C1 B2 B7 114.7(7) . . . . ?
P1 C1 B2 B1 106.9(7) . . . . ?
B1 C1 B2 B3 109.4(6) . . . . ?
P1 C1 B2 B3 -143.7(6) . . . . ?
B7 B1 B2 C1 171.7(8) . . . . ?
B10 B1 B2 C1 132.4(8) . . . . ?
B6 B1 B2 C1 74.2(7) . . . . ?
C1 B1 B2 B8 -132.6(8) . . . . ?
B7 B1 B2 B8 39.2(7) . . . . ?
B10 B1 B2 B8 -0.2(9) . . . . ?
B6 B1 B2 B8 -58.3(8) . . . . ?
C1 B1 B2 B7 -171.7(8) . . . . ?
B10 B1 B2 B7 -39.4(7) . . . . ?
B6 B1 B2 B7 -97.5(7) . . . . ?
C1 B1 B2 B3 -74.6(7) . . . . ?
B7 B1 B2 B3 97.1(7) . . . . ?
B10 B1 B2 B3 57.7(8) . . . . ?
B6 B1 B2 B3 -0.4(8) . . . . ?
B6 C2 B3 B8 73.4(8) . . . . ?
B5 C2 B3 B8 1.4(9) . . . . ?
B4 C2 B3 B8 -37.5(6) . . . . ?
P2 C2 B3 B8 -146.8(6) . . . . ?
B6 C2 B3 B4 110.9(7) . . . . ?
B5 C2 B3 B4 38.9(7) . . . . ?
P2 C2 B3 B4 -109.3(6) . . . . ?
B6 C2 B3 B2 9.6(9) . . . . ?
B5 C2 B3 B2 -62.5(9) . . . . ?
B4 C2 B3 B2 -101.3(8) . . . . ?
P2 C2 B3 B2 149.3(6) . . . . ?
C1 B2 B3 C2 -58.5(8) . . . . ?
B8 B2 B3 C2 95.1(8) . . . . ?
B7 B2 B3 C2 55.5(8) . . . . ?
B1 B2 B3 C2 -5.5(9) . . . . ?
C1 B2 B3 B8 -153.5(7) . . . . ?
B7 B2 B3 B8 -39.6(6) . . . . ?
B1 B2 B3 B8 -100.5(7) . . . . ?
C1 B2 B3 B4 -122.3(6) . . . . ?
B8 B2 B3 B4 31.3(6) . . . . ?
B7 B2 B3 B4 -8.3(7) . . . . ?
B1 B2 B3 B4 -69.3(8) . . . . ?
B6 C2 B4 B8 -61.8(8) . . . . ?
B3 C2 B4 B8 36.3(6) . . . . ?
B5 C2 B4 B8 -103.9(7) . . . . ?
P2 C2 B4 B8 143.3(6) . . . . ?
B6 C2 B4 B9 0.5(9) . . . . ?
B3 C2 B4 B9 98.5(7) . . . . ?
B5 C2 B4 B9 -41.7(6) . . . . ?
P2 C2 B4 B9 -154.4(5) . . . . ?
B6 C2 B4 B5 42.1(7) . . . . ?
B3 C2 B4 B5 140.2(7) . . . . ?
P2 C2 B4 B5 -112.7(6) . . . . ?
B6 C2 B4 B3 -98.0(7) . . . . ?
B5 C2 B4 B3 -140.2(7) . . . . ?
P2 C2 B4 B3 107.1(7) . . . . ?
B8 B3 B4 C2 136.8(7) . . . . ?
B2 B3 B4 C2 105.1(7) . . . . ?
C2 B3 B4 B8 -136.8(7) . . . . ?
B2 B3 B4 B8 -31.7(6) . . . . ?
C2 B3 B4 B9 -96.9(7) . . . . ?
B8 B3 B4 B9 39.9(6) . . . . ?
B2 B3 B4 B9 8.2(8) . . . . ?
C2 B3 B4 B5 -34.5(6) . . . . ?
B8 B3 B4 B5 102.4(7) . . . . ?
B2 B3 B4 B5 70.6(8) . . . . ?
B6 C2 B5 B4 -138.8(7) . . . . ?
B3 C2 B5 B4 -40.1(7) . . . . ?
P2 C2 B5 B4 106.1(7) . . . . ?
B6 C2 B5 B9 -97.5(7) . . . . ?
B3 C2 B5 B9 1.2(9) . . . . ?
B4 C2 B5 B9 41.4(7) . . . . ?
P2 C2 B5 B9 147.5(6) . . . . ?
B6 C2 B5 B10 -35.2(6) . . . . ?
B3 C2 B5 B10 63.5(8) . . . . ?
B4 C2 B5 B10 103.7(7) . . . . ?
P2 C2 B5 B10 -150.2(5) . . . . ?
B3 C2 B5 B6 98.7(7) . . . . ?
B4 C2 B5 B6 138.8(7) . . . . ?
P2 C2 B5 B6 -115.1(6) . . . . ?
B8 B4 B5 C2 93.5(7) . . . . ?
B9 B4 B5 C2 131.9(7) . . . . ?
B3 B4 B5 C2 33.2(6) . . . . ?
C2 B4 B5 B9 -131.9(7) . . . . ?
B8 B4 B5 B9 -38.4(7) . . . . ?
B3 B4 B5 B9 -98.7(8) . . . . ?
C2 B4 B5 B10 -93.3(7) . . . . ?
B8 B4 B5 B10 0.2(9) . . . . ?
B9 B4 B5 B10 38.7(7) . . . . ?
B3 B4 B5 B10 -60.1(9) . . . . ?
C2 B4 B5 B6 -33.5(6) . . . . ?
B8 B4 B5 B6 60.0(8) . . . . ?
B9 B4 B5 B6 98.5(8) . . . . ?
B3 B4 B5 B6 -0.3(8) . . . . ?
B3 C2 B6 B10 -74.0(8) . . . . ?
B5 C2 B6 B10 36.7(6) . . . . ?
B4 C2 B6 B10 -3.5(8) . . . . ?
P2 C2 B6 B10 149.8(5) . . . . ?
B3 C2 B6 B5 -110.8(7) . . . . ?
B4 C2 B6 B5 -40.3(6) . . . . ?
P2 C2 B6 B5 113.0(7) . . . . ?
B3 C2 B6 B1 -9.9(9) . . . . ?
B5 C2 B6 B1 100.9(8) . . . . ?
B4 C2 B6 B1 60.6(9) . . . . ?
P2 C2 B6 B1 -146.1(6) . . . . ?
B4 B5 B6 C2 35.3(6) . . . . ?
B9 B5 B6 C2 96.9(7) . . . . ?
B10 B5 B6 C2 138.1(7) . . . . ?
C2 B5 B6 B10 -138.1(7) . . . . ?
B4 B5 B6 B10 -102.7(7) . . . . ?
B9 B5 B6 B10 -41.1(6) . . . . ?
C2 B5 B6 B1 -105.9(7) . . . . ?
B4 B5 B6 B1 -70.5(8) . . . . ?
B9 B5 B6 B1 -8.9(8) . . . . ?
B10 B5 B6 B1 32.2(6) . . . . ?
C1 B1 B6 C2 59.3(8) . . . . ?
B7 B1 B6 C2 -55.2(9) . . . . ?
B10 B1 B6 C2 -95.5(8) . . . . ?
B2 B1 B6 C2 6.3(9) . . . . ?
C1 B1 B6 B10 154.8(7) . . . . ?
B7 B1 B6 B10 40.3(6) . . . . ?
B2 B1 B6 B10 101.9(7) . . . . ?
C1 B1 B6 B5 123.0(7) . . . . ?
B7 B1 B6 B5 8.4(8) . . . . ?
B10 B1 B6 B5 -31.9(6) . . . . ?
B2 B1 B6 B5 70.0(8) . . . . ?
C1 B1 B7 B9 -93.8(8) . . . . ?
B10 B1 B7 B9 33.9(7) . . . . ?
B2 B1 B7 B9 -101.4(8) . . . . ?
B6 B1 B7 B9 -4.6(9) . . . . ?
C1 B1 B7 B8 -31.5(9) . . . . ?
B10 B1 B7 B8 96.2(7) . . . . ?
B2 B1 B7 B8 -39.0(6) . . . . ?
B6 B1 B7 B8 57.7(7) . . . . ?
C1 B1 B7 B10 -127.7(8) . . . . ?
B2 B1 B7 B10 -135.2(7) . . . . ?
B6 B1 B7 B10 -38.5(6) . . . . ?
C1 B1 B7 B2 7.5(7) . . . . ?
B10 B1 B7 B2 135.2(7) . . . . ?
B6 B1 B7 B2 96.7(7) . . . . ?
C1 B2 B7 B9 95.4(9) . . . . ?
B8 B2 B7 B9 -32.4(6) . . . . ?
B1 B2 B7 B9 102.9(7) . . . . ?
B3 B2 B7 B9 5.2(8) . . . . ?
C1 B2 B7 B8 127.9(8) . . . . ?
B1 B2 B7 B8 135.3(7) . . . . ?
B3 B2 B7 B8 37.7(5) . . . . ?
C1 B2 B7 B10 32.2(10) . . . . ?
B8 B2 B7 B10 -95.7(7) . . . . ?
B1 B2 B7 B10 39.6(6) . . . . ?
B3 B2 B7 B10 -58.0(8) . . . . ?
C1 B2 B7 B1 -7.5(7) . . . . ?
B8 B2 B7 B1 -135.3(7) . . . . ?
B3 B2 B7 B1 -97.7(6) . . . . ?
C2 B3 B8 B4 37.3(6) . . . . ?
B2 B3 B8 B4 145.6(6) . . . . ?
C2 B3 B8 B9 -3.4(9) . . . . ?
B4 B3 B8 B9 -40.7(7) . . . . ?
B2 B3 B8 B9 104.9(7) . . . . ?
C2 B3 B8 B2 -108.3(7) . . . . ?
B4 B3 B8 B2 -145.6(6) . . . . ?
C2 B3 B8 B7 -66.6(8) . . . . ?
B4 B3 B8 B7 -103.9(7) . . . . ?
B2 B3 B8 B7 41.7(6) . . . . ?
C2 B4 B8 B3 -35.4(6) . . . . ?
B9 B4 B8 B3 -134.5(7) . . . . ?
B5 B4 B8 B3 -96.2(7) . . . . ?
C2 B4 B8 B9 99.1(7) . . . . ?
B5 B4 B8 B9 38.3(7) . . . . ?
B3 B4 B8 B9 134.5(7) . . . . ?
C2 B4 B8 B2 -0.6(9) . . . . ?
B9 B4 B8 B2 -99.7(8) . . . . ?
B5 B4 B8 B2 -61.4(9) . . . . ?
B3 B4 B8 B2 34.8(7) . . . . ?
C2 B4 B8 B7 66.4(8) . . . . ?
B9 B4 B8 B7 -32.7(7) . . . . ?
B5 B4 B8 B7 5.6(9) . . . . ?
B3 B4 B8 B7 101.8(7) . . . . ?
C1 B2 B8 B3 37.9(10) . . . . ?
B7 B2 B8 B3 134.0(6) . . . . ?
B1 B2 B8 B3 95.1(7) . . . . ?
C1 B2 B8 B4 3.2(14) . . . . ?
B7 B2 B8 B4 99.4(8) . . . . ?
B1 B2 B8 B4 60.5(9) . . . . ?
B3 B2 B8 B4 -34.6(7) . . . . ?
C1 B2 B8 B9 -63.1(12) . . . . ?
B7 B2 B8 B9 33.0(7) . . . . ?
B1 B2 B8 B9 -5.9(9) . . . . ?
B3 B2 B8 B9 -101.0(7) . . . . ?
C1 B2 B8 B7 -96.1(10) . . . . ?
B1 B2 B8 B7 -38.9(6) . . . . ?
B3 B2 B8 B7 -134.0(6) . . . . ?
B9 B7 B8 B3 100.8(7) . . . . ?
B10 B7 B8 B3 59.0(8) . . . . ?
B1 B7 B8 B3 -3.3(8) . . . . ?
B2 B7 B8 B3 -43.0(6) . . . . ?
B9 B7 B8 B4 33.0(7) . . . . ?
B10 B7 B8 B4 -8.8(9) . . . . ?
B1 B7 B8 B4 -71.1(8) . . . . ?
B2 B7 B8 B4 -110.8(7) . . . . ?
B10 B7 B8 B9 -41.8(7) . . . . ?
B1 B7 B8 B9 -104.1(7) . . . . ?
B2 B7 B8 B9 -143.8(7) . . . . ?
B9 B7 B8 B2 143.8(7) . . . . ?
B10 B7 B8 B2 102.0(7) . . . . ?
B1 B7 B8 B2 39.7(6) . . . . ?
C2 B4 B9 B8 -96.3(7) . . . . ?
B5 B4 B9 B8 -137.2(7) . . . . ?
B3 B4 B9 B8 -38.5(6) . . . . ?
C2 B4 B9 B5 40.9(6) . . . . ?
B8 B4 B9 B5 137.2(7) . . . . ?
B3 B4 B9 B5 98.7(7) . . . . ?
C2 B4 B9 B7 -62.5(8) . . . . ?
B8 B4 B9 B7 33.8(6) . . . . ?
B5 B4 B9 B7 -103.4(8) . . . . ?
B3 B4 B9 B7 -4.7(8) . . . . ?
C2 B4 B9 B10 2.7(8) . . . . ?
B8 B4 B9 B10 99.0(8) . . . . ?
B5 B4 B9 B10 -38.2(6) . . . . ?
B3 B4 B9 B10 60.5(8) . . . . ?
B3 B8 B9 B4 42.2(6) . . . . ?
B2 B8 B9 B4 110.4(8) . . . . ?
B7 B8 B9 B4 144.0(7) . . . . ?
B3 B8 B9 B5 4.3(10) . . . . ?
B4 B8 B9 B5 -38.0(6) . . . . ?
B2 B8 B9 B5 72.4(9) . . . . ?
B7 B8 B9 B5 106.0(8) . . . . ?
B3 B8 B9 B7 -101.8(7) . . . . ?
B4 B8 B9 B7 -144.0(7) . . . . ?
B2 B8 B9 B7 -33.6(7) . . . . ?
B3 B8 B9 B10 -58.5(9) . . . . ?
B4 B8 B9 B10 -100.8(7) . . . . ?
B2 B8 B9 B10 9.7(9) . . . . ?
B7 B8 B9 B10 43.2(7) . . . . ?
C2 B5 B9 B4 -40.9(6) . . . . ?
B10 B5 B9 B4 -136.9(7) . . . . ?
B6 B5 B9 B4 -97.3(7) . . . . ?
C2 B5 B9 B8 -3.3(9) . . . . ?
B4 B5 B9 B8 37.6(6) . . . . ?
B10 B5 B9 B8 -99.3(8) . . . . ?
B6 B5 B9 B8 -59.7(8) . . . . ?
C2 B5 B9 B7 62.3(9) . . . . ?
B4 B5 B9 B7 103.2(8) . . . . ?
B10 B5 B9 B7 -33.7(7) . . . . ?
B6 B5 B9 B7 5.9(9) . . . . ?
C2 B5 B9 B10 96.0(7) . . . . ?
B4 B5 B9 B10 136.9(7) . . . . ?
B6 B5 B9 B10 39.6(6) . . . . ?
B8 B7 B9 B4 -33.0(6) . . . . ?
B10 B7 B9 B4 98.4(8) . . . . ?
B1 B7 B9 B4 64.5(9) . . . . ?
B2 B7 B9 B4 -0.4(9) . . . . ?
B10 B7 B9 B8 131.4(7) . . . . ?
B1 B7 B9 B8 97.4(8) . . . . ?
B2 B7 B9 B8 32.5(6) . . . . ?
B8 B7 B9 B5 -98.2(8) . . . . ?
B10 B7 B9 B5 33.2(7) . . . . ?
B1 B7 B9 B5 -0.7(10) . . . . ?
B2 B7 B9 B5 -65.6(8) . . . . ?
B8 B7 B9 B10 -131.4(7) . . . . ?
B1 B7 B9 B10 -34.0(7) . . . . ?
B2 B7 B9 B10 -98.9(7) . . . . ?
C2 B6 B10 B5 -36.3(6) . . . . ?
B1 B6 B10 B5 -145.1(6) . . . . ?
C2 B6 B10 B9 5.0(8) . . . . ?
B5 B6 B10 B9 41.3(6) . . . . ?
B1 B6 B10 B9 -103.7(7) . . . . ?
C2 B6 B10 B7 67.1(8) . . . . ?
B5 B6 B10 B7 103.4(7) . . . . ?
B1 B6 B10 B7 -41.7(6) . . . . ?
C2 B6 B10 B1 108.7(6) . . . . ?
B5 B6 B10 B1 145.1(6) . . . . ?
C2 B5 B10 B6 33.8(5) . . . . ?
B4 B5 B10 B6 94.6(7) . . . . ?
B9 B5 B10 B6 132.9(7) . . . . ?
C2 B5 B10 B9 -99.0(7) . . . . ?
B4 B5 B10 B9 -38.2(7) . . . . ?
B6 B5 B10 B9 -132.9(7) . . . . ?
C2 B5 B10 B7 -66.7(8) . . . . ?
B4 B5 B10 B7 -5.9(9) . . . . ?
B9 B5 B10 B7 32.3(7) . . . . ?
B6 B5 B10 B7 -100.5(7) . . . . ?
C2 B5 B10 B1 -1.1(9) . . . . ?
B4 B5 B10 B1 59.6(9) . . . . ?
B9 B5 B10 B1 97.9(8) . . . . ?
B6 B5 B10 B1 -35.0(6) . . . . ?
B4 B9 B10 B6 -4.8(9) . . . . ?
B8 B9 B10 B6 57.4(8) . . . . ?
B5 B9 B10 B6 -43.1(6) . . . . ?
B7 B9 B10 B6 100.9(7) . . . . ?
B4 B9 B10 B5 38.3(6) . . . . ?
B8 B9 B10 B5 100.5(8) . . . . ?
B7 B9 B10 B5 144.0(8) . . . . ?
B4 B9 B10 B7 -105.7(8) . . . . ?
B8 B9 B10 B7 -43.4(7) . . . . ?
B5 B9 B10 B7 -144.0(8) . . . . ?
B4 B9 B10 B1 -71.9(9) . . . . ?
B8 B9 B10 B1 -9.6(9) . . . . ?
B5 B9 B10 B1 -110.2(8) . . . . ?
B7 B9 B10 B1 33.8(7) . . . . ?
B9 B7 B10 B6 -99.5(8) . . . . ?
B8 B7 B10 B6 -58.1(8) . . . . ?
B1 B7 B10 B6 43.3(7) . . . . ?
B2 B7 B10 B6 3.4(9) . . . . ?
B9 B7 B10 B5 -32.5(7) . . . . ?
B8 B7 B10 B5 8.8(9) . . . . ?
B1 B7 B10 B5 110.2(8) . . . . ?
B2 B7 B10 B5 70.3(9) . . . . ?
B8 B7 B10 B9 41.4(7) . . . . ?
B1 B7 B10 B9 142.8(8) . . . . ?
B2 B7 B10 B9 102.9(8) . . . . ?
B9 B7 B10 B1 -142.8(8) . . . . ?
B8 B7 B10 B1 -101.4(7) . . . . ?
B2 B7 B10 B1 -39.9(7) . . . . ?
C1 B1 B10 B6 -35.9(9) . . . . ?
B7 B1 B10 B6 -133.1(7) . . . . ?
B2 B1 B10 B6 -93.6(7) . . . . ?
C1 B1 B10 B5 -1.0(13) . . . . ?
B7 B1 B10 B5 -98.2(8) . . . . ?
B2 B1 B10 B5 -58.7(9) . . . . ?
B6 B1 B10 B5 34.9(6) . . . . ?
C1 B1 B10 B9 63.8(11) . . . . ?
B7 B1 B10 B9 -33.4(7) . . . . ?
B2 B1 B10 B9 6.1(9) . . . . ?
B6 B1 B10 B9 99.7(8) . . . . ?
C1 B1 B10 B7 97.2(10) . . . . ?
B2 B1 B10 B7 39.5(7) . . . . ?
B6 B1 B10 B7 133.1(7) . . . . ?
O3 P3 C31 B11 26.3(7) . . . . ?
C33 P3 C31 B11 150.4(6) . . . . ?
C39 P3 C31 B11 -99.4(6) . . . . ?
O3 P3 C31 B12 -48.6(6) . . . . ?
C33 P3 C31 B12 75.5(6) . . . . ?
C39 P3 C31 B12 -174.3(5) . . . . ?
O4 P4 C32 B13 -172.7(6) . . . . ?
C51 P4 C32 B13 -51.6(7) . . . . ?
C45 P4 C32 B13 63.7(7) . . . . ?
O4 P4 C32 B16 -41.5(7) . . . . ?
C51 P4 C32 B16 79.6(6) . . . . ?
C45 P4 C32 B16 -165.1(6) . . . . ?
O4 P4 C32 B15 31.9(7) . . . . ?
C51 P4 C32 B15 153.0(6) . . . . ?
C45 P4 C32 B15 -91.7(6) . . . . ?
O4 P4 C32 B14 104.7(6) . . . . ?
C51 P4 C32 B14 -134.2(6) . . . . ?
C45 P4 C32 B14 -18.9(7) . . . . ?
O3 P3 C33 C38 -0.8(8) . . . . ?
C39 P3 C33 C38 121.9(7) . . . . ?
C31 P3 C33 C38 -127.6(7) . . . . ?
O3 P3 C33 C34 178.8(7) . . . . ?
C39 P3 C33 C34 -58.6(8) . . . . ?
C31 P3 C33 C34 51.9(8) . . . . ?
C38 C33 C34 C35 0.9(13) . . . . ?
P3 C33 C34 C35 -178.6(7) . . . . ?
C33 C34 C35 C36 -0.4(14) . . . . ?
C34 C35 C36 C37 0.1(15) . . . . ?
C35 C36 C37 C38 -0.4(15) . . . . ?
C36 C37 C38 C33 0.9(15) . . . . ?
C34 C33 C38 C37 -1.2(13) . . . . ?
P3 C33 C38 C37 178.4(7) . . . . ?
O3 P3 C39 C40 87.8(8) . . . . ?
C33 P3 C39 C40 -34.2(8) . . . . ?
C31 P3 C39 C40 -144.3(7) . . . . ?
O3 P3 C39 C44 -87.1(7) . . . . ?
C33 P3 C39 C44 150.9(7) . . . . ?
C31 P3 C39 C44 40.7(8) . . . . ?
C44 C39 C40 C41 1.7(13) . . . . ?
P3 C39 C40 C41 -173.3(7) . . . . ?
C39 C40 C41 C42 -0.2(14) . . . . ?
C40 C41 C42 C43 -0.9(14) . . . . ?
C41 C42 C43 C44 0.4(14) . . . . ?
C42 C43 C44 C39 1.2(14) . . . . ?
C40 C39 C44 C43 -2.2(12) . . . . ?
P3 C39 C44 C43 172.9(7) . . . . ?
O4 P4 C45 C50 -167.5(8) . . . . ?
C51 P4 C45 C50 72.7(9) . . . . ?
C32 P4 C45 C50 -43.4(9) . . . . ?
O4 P4 C45 C46 12.2(8) . . . . ?
C51 P4 C45 C46 -107.6(7) . . . . ?
C32 P4 C45 C46 136.3(7) . . . . ?
C50 C45 C46 C47 1.6(14) . . . . ?
P4 C45 C46 C47 -178.1(7) . . . . ?
C45 C46 C47 C48 -0.9(15) . . . . ?
C46 C47 C48 C49 -1.2(16) . . . . ?
C47 C48 C49 C50 2.4(15) . . . . ?
C46 C45 C50 C49 -0.3(14) . . . . ?
P4 C45 C50 C49 179.3(7) . . . . ?
C48 C49 C50 C45 -1.6(15) . . . . ?
O4 P4 C51 C52 51.2(7) . . . . ?
C32 P4 C51 C52 -70.9(7) . . . . ?
C45 P4 C51 C52 171.4(6) . . . . ?
O4 P4 C51 C56 -123.4(7) . . . . ?
C32 P4 C51 C56 114.5(7) . . . . ?
C45 P4 C51 C56 -3.2(8) . . . . ?
C56 C51 C52 C53 -1.3(12) . . . . ?
P4 C51 C52 C53 -176.1(7) . . . . ?
C51 C52 C53 C54 1.9(14) . . . . ?
C52 C53 C54 C55 0.1(15) . . . . ?
C53 C54 C55 C56 -2.6(15) . . . . ?
C52 C51 C56 C55 -1.2(12) . . . . ?
P4 C51 C56 C55 173.4(7) . . . . ?
C54 C55 C56 C51 3.2(14) . . . . ?
B12 C31 B11 B17 -10.4(7) . . . . ?
P3 C31 B11 B17 -114.2(7) . . . . ?
B12 C31 B11 B20 -80.3(10) . . . . ?
P3 C31 B11 B20 175.9(7) . . . . ?
P3 C31 B11 B12 -103.8(7) . . . . ?
B12 C31 B11 B16 -109.2(6) . . . . ?
P3 C31 B11 B16 147.0(6) . . . . ?
B11 C31 B12 B17 10.6(7) . . . . ?
P3 C31 B12 B17 119.7(7) . . . . ?
B11 C31 B12 B18 83.5(10) . . . . ?
P3 C31 B12 B18 -167.4(7) . . . . ?
P3 C31 B12 B11 109.1(6) . . . . ?
B11 C31 B12 B13 111.4(6) . . . . ?
P3 C31 B12 B13 -139.6(5) . . . . ?
B17 B11 B12 C31 168.7(7) . . . . ?
B20 B11 B12 C31 129.2(7) . . . . ?
B16 B11 B12 C31 73.0(7) . . . . ?
C31 B11 B12 B17 -168.7(7) . . . . ?
B20 B11 B12 B17 -39.5(6) . . . . ?
B16 B11 B12 B17 -95.7(7) . . . . ?
C31 B11 B12 B18 -130.3(8) . . . . ?
B17 B11 B12 B18 38.4(7) . . . . ?
B20 B11 B12 B18 -1.1(9) . . . . ?
B16 B11 B12 B18 -57.3(8) . . . . ?
C31 B11 B12 B13 -70.5(7) . . . . ?
B17 B11 B12 B13 98.2(7) . . . . ?
B20 B11 B12 B13 58.7(8) . . . . ?
B16 B11 B12 B13 2.5(8) . . . . ?
B16 C32 B13 B18 74.6(8) . . . . ?
B15 C32 B13 B18 4.6(9) . . . . ?
B14 C32 B13 B18 -35.5(6) . . . . ?
P4 C32 B13 B18 -151.1(6) . . . . ?
B16 C32 B13 B14 110.1(7) . . . . ?
B15 C32 B13 B14 40.2(6) . . . . ?
P4 C32 B13 B14 -115.5(7) . . . . ?
B16 C32 B13 B12 11.8(10) . . . . ?
B15 C32 B13 B12 -58.1(9) . . . . ?
B14 C32 B13 B12 -98.3(8) . . . . ?
P4 C32 B13 B12 146.2(6) . . . . ?
C31 B12 B13 C32 -60.9(8) . . . . ?
B17 B12 B13 C32 51.8(9) . . . . ?
B18 B12 B13 C32 95.4(8) . . . . ?
B11 B12 B13 C32 -9.0(10) . . . . ?
C31 B12 B13 B18 -156.3(7) . . . . ?
B17 B12 B13 B18 -43.6(6) . . . . ?
B11 B12 B13 B18 -104.4(7) . . . . ?
C31 B12 B13 B14 -124.0(6) . . . . ?
B17 B12 B13 B14 -11.3(8) . . . . ?
B18 B12 B13 B14 32.3(6) . . . . ?
B11 B12 B13 B14 -72.1(8) . . . . ?
B13 C32 B14 B15 138.7(7) . . . . ?
B16 C32 B14 B15 41.1(6) . . . . ?
P4 C32 B14 B15 -105.0(7) . . . . ?
B13 C32 B14 B19 96.9(7) . . . . ?
B16 C32 B14 B19 -0.7(8) . . . . ?
B15 C32 B14 B19 -41.8(6) . . . . ?
P4 C32 B14 B19 -146.9(6) . . . . ?
B13 C32 B14 B18 33.9(6) . . . . ?
B16 C32 B14 B18 -63.7(8) . . . . ?
B15 C32 B14 B18 -104.8(6) . . . . ?
P4 C32 B14 B18 150.2(5) . . . . ?
B16 C32 B14 B13 -97.6(7) . . . . ?
B15 C32 B14 B13 -138.7(7) . . . . ?
P4 C32 B14 B13 116.3(7) . . . . ?
B18 B13 B14 C32 139.9(7) . . . . ?
B12 B13 B14 C32 108.1(7) . . . . ?
C32 B13 B14 B15 -35.3(6) . . . . ?
B18 B13 B14 B15 104.7(7) . . . . ?
B12 B13 B14 B15 72.8(8) . . . . ?
C32 B13 B14 B19 -98.4(7) . . . . ?
B18 B13 B14 B19 41.6(6) . . . . ?
B12 B13 B14 B19 9.7(8) . . . . ?
C32 B13 B14 B18 -139.9(7) . . . . ?
B12 B13 B14 B18 -31.9(6) . . . . ?
B13 C32 B15 B14 -42.1(7) . . . . ?
B16 C32 B15 B14 -138.8(7) . . . . ?
P4 C32 B15 B14 115.5(6) . . . . ?
B13 C32 B15 B20 61.5(8) . . . . ?
B16 C32 B15 B20 -35.2(6) . . . . ?
B14 C32 B15 B20 103.6(7) . . . . ?
P4 C32 B15 B20 -141.0(6) . . . . ?
B13 C32 B15 B19 -0.8(9) . . . . ?
B16 C32 B15 B19 -97.5(7) . . . . ?
B14 C32 B15 B19 41.3(6) . . . . ?
P4 C32 B15 B19 156.8(5) . . . . ?
B13 C32 B15 B16 96.7(7) . . . . ?
B14 C32 B15 B16 138.8(7) . . . . ?
P4 C32 B15 B16 -105.7(7) . . . . ?
B19 B14 B15 C32 132.5(7) . . . . ?
B18 B14 B15 C32 93.8(7) . . . . ?
B13 B14 B15 C32 33.8(6) . . . . ?
C32 B14 B15 B20 -94.1(7) . . . . ?
B19 B14 B15 B20 38.4(7) . . . . ?
B18 B14 B15 B20 -0.3(9) . . . . ?
B13 B14 B15 B20 -60.3(8) . . . . ?
C32 B14 B15 B19 -132.5(7) . . . . ?
B18 B14 B15 B19 -38.8(7) . . . . ?
B13 B14 B15 B19 -98.8(7) . . . . ?
C32 B14 B15 B16 -34.5(6) . . . . ?
B19 B14 B15 B16 98.1(7) . . . . ?
B18 B14 B15 B16 59.3(8) . . . . ?
B13 B14 B15 B16 -0.7(8) . . . . ?
B13 C32 B16 B20 -73.5(8) . . . . ?
B15 C32 B16 B20 37.5(6) . . . . ?
B14 C32 B16 B20 -2.2(8) . . . . ?
P4 C32 B16 B20 147.1(6) . . . . ?
B13 C32 B16 B15 -111.0(8) . . . . ?
B14 C32 B16 B15 -39.8(6) . . . . ?
P4 C32 B16 B15 109.6(6) . . . . ?
B13 C32 B16 B11 -9.8(10) . . . . ?
B15 C32 B16 B11 101.2(8) . . . . ?
B14 C32 B16 B11 61.4(9) . . . . ?
P4 C32 B16 B11 -149.2(6) . . . . ?
B14 B15 B16 C32 35.8(6) . . . . ?
B20 B15 B16 C32 137.8(7) . . . . ?
B19 B15 B16 C32 98.1(7) . . . . ?
C32 B15 B16 B20 -137.8(7) . . . . ?
B14 B15 B16 B20 -102.0(7) . . . . ?
B19 B15 B16 B20 -39.7(6) . . . . ?
C32 B15 B16 B11 -105.7(7) . . . . ?
B14 B15 B16 B11 -69.9(8) . . . . ?
B20 B15 B16 B11 32.1(6) . . . . ?
B19 B15 B16 B11 -7.6(8) . . . . ?
C31 B12 B17 B19 95.1(8) . . . . ?
B18 B12 B17 B19 -32.8(7) . . . . ?
B11 B12 B17 B19 105.3(7) . . . . ?
B13 B12 B17 B19 8.7(9) . . . . ?
C31 B12 B17 B11 -10.2(7) . . . . ?
B18 B12 B17 B11 -138.1(7) . . . . ?
B13 B12 B17 B11 -96.6(7) . . . . ?
C31 B12 B17 B20 30.3(9) . . . . ?
B18 B12 B17 B20 -97.6(7) . . . . ?
B11 B12 B17 B20 40.4(6) . . . . ?
B13 B12 B17 B20 -56.2(8) . . . . ?
C31 B12 B17 B18 127.9(9) . . . . ?
B11 B12 B17 B18 138.1(7) . . . . ?
B13 B12 B17 B18 41.4(6) . . . . ?
C31 B11 B17 B19 -93.2(8) . . . . ?
B20 B11 B17 B19 31.7(6) . . . . ?
B12 B11 B17 B19 -103.3(8) . . . . ?
B16 B11 B17 B19 -6.5(8) . . . . ?
C31 B11 B17 B12 10.2(7) . . . . ?
B20 B11 B17 B12 135.0(7) . . . . ?
B16 B11 B17 B12 96.9(6) . . . . ?
C31 B11 B17 B20 -124.8(8) . . . . ?
B12 B11 B17 B20 -135.0(7) . . . . ?
B16 B11 B17 B20 -38.1(5) . . . . ?
C31 B11 B17 B18 -27.3(9) . . . . ?
B20 B11 B17 B18 97.5(7) . . . . ?
B12 B11 B17 B18 -37.5(6) . . . . ?
B16 B11 B17 B18 59.4(7) . . . . ?
C32 B13 B18 B12 -109.5(7) . . . . ?
B14 B13 B18 B12 -144.3(6) . . . . ?
C32 B13 B18 B14 34.9(6) . . . . ?
B12 B13 B18 B14 144.3(6) . . . . ?
C32 B13 B18 B19 -6.4(8) . . . . ?
B14 B13 B18 B19 -41.2(6) . . . . ?
B12 B13 B18 B19 103.1(7) . . . . ?
C32 B13 B18 B17 -66.7(7) . . . . ?
B14 B13 B18 B17 -101.6(6) . . . . ?
B12 B13 B18 B17 42.8(6) . . . . ?
C31 B12 B18 B13 33.1(9) . . . . ?
B17 B12 B18 B13 130.4(7) . . . . ?
B11 B12 B18 B13 93.1(7) . . . . ?
C31 B12 B18 B14 -2.2(12) . . . . ?
B17 B12 B18 B14 95.1(7) . . . . ?
B11 B12 B18 B14 57.8(9) . . . . ?
B13 B12 B18 B14 -35.3(6) . . . . ?
C31 B12 B18 B19 -66.3(11) . . . . ?
B17 B12 B18 B19 30.9(6) . . . . ?
B11 B12 B18 B19 -6.3(9) . . . . ?
B13 B12 B18 B19 -99.4(7) . . . . ?
C31 B12 B18 B17 -97.2(10) . . . . ?
B11 B12 B18 B17 -37.3(6) . . . . ?
B13 B12 B18 B17 -130.4(7) . . . . ?
C32 B14 B18 B13 -32.8(5) . . . . ?
B15 B14 B18 B13 -93.7(7) . . . . ?
B19 B14 B18 B13 -132.5(7) . . . . ?
C32 B14 B18 B12 2.8(9) . . . . ?
B15 B14 B18 B12 -58.0(9) . . . . ?
B19 B14 B18 B12 -96.9(7) . . . . ?
B13 B14 B18 B12 35.7(6) . . . . ?
C32 B14 B18 B19 99.7(7) . . . . ?
B15 B14 B18 B19 38.9(7) . . . . ?
B13 B14 B18 B19 132.5(7) . . . . ?
C32 B14 B18 B17 66.3(8) . . . . ?
B15 B14 B18 B17 5.5(9) . . . . ?
B19 B14 B18 B17 -33.4(7) . . . . ?
B13 B14 B18 B17 99.1(7) . . . . ?
B19 B17 B18 B13 99.6(7) . . . . ?
B12 B17 B18 B13 -45.2(6) . . . . ?
B11 B17 B18 B13 -6.1(8) . . . . ?
B20 B17 B18 B13 57.4(8) . . . . ?
B19 B17 B18 B12 144.8(8) . . . . ?
B11 B17 B18 B12 39.1(7) . . . . ?
B20 B17 B18 B12 102.6(7) . . . . ?
B19 B17 B18 B14 34.0(7) . . . . ?
B12 B17 B18 B14 -110.9(8) . . . . ?
B11 B17 B18 B14 -71.8(8) . . . . ?
B20 B17 B18 B14 -8.2(9) . . . . ?
B12 B17 B18 B19 -144.8(8) . . . . ?
B11 B17 B18 B19 -105.8(7) . . . . ?
B20 B17 B18 B19 -42.2(7) . . . . ?
B12 B17 B19 B14 -2.9(9) . . . . ?
B11 B17 B19 B14 65.4(9) . . . . ?
B20 B17 B19 B14 97.0(8) . . . . ?
B18 B17 B19 B14 -35.0(7) . . . . ?
B12 B17 B19 B20 -99.9(8) . . . . ?
B11 B17 B19 B20 -31.6(6) . . . . ?
B18 B17 B19 B20 -132.0(7) . . . . ?
B12 B17 B19 B15 -66.1(8) . . . . ?
B11 B17 B19 B15 2.3(9) . . . . ?
B20 B17 B19 B15 33.9(6) . . . . ?
B18 B17 B19 B15 -98.2(7) . . . . ?
B12 B17 B19 B18 32.1(7) . . . . ?
B11 B17 B19 B18 100.4(8) . . . . ?
B20 B17 B19 B18 132.0(7) . . . . ?
C32 B14 B19 B17 -61.3(8) . . . . ?
B15 B14 B19 B17 -101.9(8) . . . . ?
B18 B14 B19 B17 35.6(7) . . . . ?
B13 B14 B19 B17 -4.3(9) . . . . ?
C32 B14 B19 B20 3.2(8) . . . . ?
B15 B14 B19 B20 -37.3(6) . . . . ?
B18 B14 B19 B20 100.2(7) . . . . ?
B13 B14 B19 B20 60.3(8) . . . . ?
C32 B14 B19 B15 40.5(6) . . . . ?
B18 B14 B19 B15 137.5(7) . . . . ?
B13 B14 B19 B15 97.6(7) . . . . ?
C32 B14 B19 B18 -96.9(7) . . . . ?
B15 B14 B19 B18 -137.5(7) . . . . ?
B13 B14 B19 B18 -39.9(6) . . . . ?
C32 B15 B19 B17 61.5(8) . . . . ?
B14 B15 B19 B17 102.4(7) . . . . ?
B20 B15 B19 B17 -34.7(6) . . . . ?
B16 B15 B19 B17 3.4(8) . . . . ?
C32 B15 B19 B14 -40.9(6) . . . . ?
B20 B15 B19 B14 -137.1(7) . . . . ?
B16 B15 B19 B14 -99.0(7) . . . . ?
C32 B15 B19 B20 96.3(7) . . . . ?
B14 B15 B19 B20 137.1(7) . . . . ?
B16 B15 B19 B20 38.1(6) . . . . ?
C32 B15 B19 B18 -3.3(8) . . . . ?
B14 B15 B19 B18 37.6(6) . . . . ?
B20 B15 B19 B18 -99.6(7) . . . . ?
B16 B15 B19 B18 -61.4(7) . . . . ?
B13 B18 B19 B17 -98.6(7) . . . . ?
B12 B18 B19 B17 -31.4(7) . . . . ?
B14 B18 B19 B17 -141.6(8) . . . . ?
B13 B18 B19 B14 43.0(6) . . . . ?
B12 B18 B19 B14 110.1(8) . . . . ?
B17 B18 B19 B14 141.6(8) . . . . ?
B13 B18 B19 B20 -55.8(8) . . . . ?
B12 B18 B19 B20 11.3(9) . . . . ?
B14 B18 B19 B20 -98.8(7) . . . . ?
B17 B18 B19 B20 42.7(6) . . . . ?
B13 B18 B19 B15 5.9(8) . . . . ?
B12 B18 B19 B15 73.1(8) . . . . ?
B14 B18 B19 B15 -37.1(6) . . . . ?
B17 B18 B19 B15 104.5(8) . . . . ?
C32 B16 B20 B15 -36.6(6) . . . . ?
B11 B16 B20 B15 -145.0(6) . . . . ?
C32 B16 B20 B19 4.3(8) . . . . ?
B15 B16 B20 B19 40.9(6) . . . . ?
B11 B16 B20 B19 -104.1(7) . . . . ?
C32 B16 B20 B17 66.0(8) . . . . ?
B15 B16 B20 B17 102.6(7) . . . . ?
B11 B16 B20 B17 -42.3(6) . . . . ?
C32 B16 B20 B11 108.3(6) . . . . ?
B15 B16 B20 B11 145.0(6) . . . . ?
C32 B15 B20 B16 34.8(6) . . . . ?
B14 B15 B20 B16 96.2(7) . . . . ?
B19 B15 B20 B16 134.5(7) . . . . ?
C32 B15 B20 B19 -99.7(7) . . . . ?
B14 B15 B20 B19 -38.3(6) . . . . ?
B16 B15 B20 B19 -134.5(7) . . . . ?
C32 B15 B20 B17 -66.4(8) . . . . ?
B14 B15 B20 B17 -5.0(9) . . . . ?
B19 B15 B20 B17 33.3(6) . . . . ?
B16 B15 B20 B17 -101.2(7) . . . . ?
C32 B15 B20 B11 -1.5(9) . . . . ?
B14 B15 B20 B11 59.9(9) . . . . ?
B19 B15 B20 B11 98.2(8) . . . . ?
B16 B15 B20 B11 -36.4(7) . . . . ?
B17 B19 B20 B16 100.6(7) . . . . ?
B14 B19 B20 B16 -4.7(8) . . . . ?
B15 B19 B20 B16 -41.8(6) . . . . ?
B18 B19 B20 B16 57.8(8) . . . . ?
B17 B19 B20 B15 142.4(7) . . . . ?
B14 B19 B20 B15 37.2(6) . . . . ?
B18 B19 B20 B15 99.7(7) . . . . ?
B14 B19 B20 B17 -105.3(7) . . . . ?
B15 B19 B20 B17 -142.4(7) . . . . ?
B18 B19 B20 B17 -42.7(6) . . . . ?
B17 B19 B20 B11 30.6(7) . . . . ?
B14 B19 B20 B11 -74.6(8) . . . . ?
B15 B19 B20 B11 -111.8(7) . . . . ?
B18 B19 B20 B11 -12.1(9) . . . . ?
B19 B17 B20 B16 -100.8(7) . . . . ?
B12 B17 B20 B16 3.9(9) . . . . ?
B11 B17 B20 B16 45.4(7) . . . . ?
B18 B17 B20 B16 -58.3(8) . . . . ?
B19 B17 B20 B15 -34.2(7) . . . . ?
B12 B17 B20 B15 70.4(8) . . . . ?
B11 B17 B20 B15 112.0(8) . . . . ?
B18 B17 B20 B15 8.2(9) . . . . ?
B12 B17 B20 B19 104.6(7) . . . . ?
B11 B17 B20 B19 146.2(7) . . . . ?
B18 B17 B20 B19 42.5(6) . . . . ?
B19 B17 B20 B11 -146.2(7) . . . . ?
B12 B17 B20 B11 -41.6(6) . . . . ?
B18 B17 B20 B11 -103.7(7) . . . . ?
C31 B11 B20 B16 -35.9(9) . . . . ?
B17 B11 B20 B16 -132.0(7) . . . . ?
B12 B11 B20 B16 -93.6(7) . . . . ?
C31 B11 B20 B15 -0.6(13) . . . . ?
B17 B11 B20 B15 -96.7(8) . . . . ?
B12 B11 B20 B15 -58.3(9) . . . . ?
B16 B11 B20 B15 35.3(7) . . . . ?
C31 B11 B20 B19 65.9(11) . . . . ?
B17 B11 B20 B19 -30.2(7) . . . . ?
B12 B11 B20 B19 8.2(9) . . . . ?
B16 B11 B20 B19 101.8(7) . . . . ?
C31 B11 B20 B17 96.1(10) . . . . ?
B12 B11 B20 B17 38.4(6) . . . . ?
B16 B11 B20 B17 132.0(7) . . . . ?
C65 N1 C61 C62 176.1(7) . . . . ?
C69 N1 C61 C62 -60.3(9) . . . . ?
C73 N1 C61 C62 58.2(9) . . . . ?
N1 C61 C62 C63 -175.1(7) . . . . ?
C61 C62 C63 C64 -62.9(10) . . . . ?
C69 N1 C65 C66 -64.9(9) . . . . ?
C61 N1 C65 C66 56.2(9) . . . . ?
C73 N1 C65 C66 177.5(7) . . . . ?
N1 C65 C66 C67 176.6(7) . . . . ?
C65 C66 C67 C68 177.9(7) . . . . ?
C65 N1 C69 C70 -51.8(10) . . . . ?
C61 N1 C69 C70 -173.1(8) . . . . ?
C73 N1 C69 C70 65.5(10) . . . . ?
N1 C69 C70 C71 -163.2(8) . . . . ?
C69 C70 C71 C72 65.4(11) . . . . ?
C65 N1 C73 C74 -72.0(9) . . . . ?
C69 N1 C73 C74 166.7(8) . . . . ?
C61 N1 C73 C74 47.3(10) . . . . ?
N1 C73 C74 C75 163.9(8) . . . . ?
C73 C74 C75 C76 172.2(9) . . . . ?
C93 N2 C81 C82 55.1(10) . . . . ?
C85 N2 C81 C82 173.4(8) . . . . ?
C89 N2 C81 C82 -65.4(10) . . . . ?
N2 C81 C82 C83 169.9(8) . . . . ?
C81 C82 C83 C84 64.2(12) . . . . ?
C93 N2 C85 C86 177.0(7) . . . . ?
C89 N2 C85 C86 -62.5(9) . . . . ?
C81 N2 C85 C86 56.4(10) . . . . ?
N2 C85 C86 C87 175.4(7) . . . . ?
C85 C86 C87 C88 165.6(8) . . . . ?
C93 N2 C89 C90 57.0(9) . . . . ?
C85 N2 C89 C90 -62.3(10) . . . . ?
C81 N2 C89 C90 178.5(8) . . . . ?
N2 C89 C90 C91 176.8(8) . . . . ?
C89 C90 C91 C92 63.6(12) . . . . ?
C85 N2 C93 C94 -70.5(9) . . . . ?
C89 N2 C93 C94 167.8(7) . . . . ?
C81 N2 C93 C94 48.3(9) . . . . ?
N2 C93 C94 C95 159.1(7) . . . . ?
C93 C94 C95 C96 -73.0(9) . . . . ?
