#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307480.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_4307480
loop_
_publ_author_name
'Gregor Reeske'
'Alan H. Cowley'
_publ_contact_author_address
;
   Department of Chemistry and Biochemistry
   University of Texas-Austin
   1 University Station, A5300
   Austin, TX 78701
   USA 
;
_publ_contact_author_email       cowley@mail.utexas.edu
_publ_contact_author_fax         512-471-6822
_publ_contact_author_name
;
Alan H. Cowley
;
_publ_contact_author_phone       512-471-7710
_publ_section_title
;
One-Step Redox Route to N-Heterocyclic Phosphenium Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1426
_journal_page_last               1430
_journal_paper_doi               10.1021/ic061956z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C26 H36 N2 P, C24 H20 B'
_chemical_formula_sum            'C50 H56 B N2 P'
_chemical_formula_weight         726.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 91.069(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   20.593(5)
_cell_length_b                   17.637(5)
_cell_length_c                   23.597(5)
_cell_measurement_temperature    153(2)
_cell_volume                     8569(4)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       φ-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33860
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         19610
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+2.7220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                11896
_reflns_number_total             19610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061956zsi20061012_022712.cif
_cod_data_source_block           try1
_cod_original_sg_symbol_Hall     -p2ybc
_cod_database_code               4307480
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.21198(14) 0.25912(16) 0.88288(10) 0.0277(5) Uani 0.8908(18) 1 d PD A 1
H1 H 0.2495 0.2904 0.8848 0.033 Uiso 0.8908(18) 1 calc PR A 1
C2 C 0.21249(10) 0.18314(12) 0.89136(8) 0.0260(5) Uani 0.8908(18) 1 d PD A 1
H2 H 0.2503 0.1542 0.9000 0.031 Uiso 0.8908(18) 1 calc PR A 1
N1 N 0.14977(10) 0.28548(12) 0.87102(17) 0.0252(6) Uani 0.8908(18) 1 d P A 1
N2 N 0.15122(13) 0.15354(12) 0.88577(18) 0.0243(7) Uani 0.8908(18) 1 d P A 1
P1 P 0.09310(3) 0.21646(4) 0.87101(2) 0.02460(17) Uani 0.8908(18) 1 d P A 1
P1A P 0.1908(3) 0.2358(4) 0.8871(2) 0.02460(17) Uani 0.1092(18) 1 d P A 2
N1A N 0.1322(13) 0.2860(7) 0.8727(17) 0.0252(6) Uani 0.1092(18) 1 d PD A 2
N2A N 0.1362(16) 0.1573(6) 0.8912(18) 0.0243(7) Uani 0.1092(18) 1 d PD A 2
C1A C 0.0671(8) 0.2687(9) 0.8616(7) 0.0277(5) Uani 0.1092(18) 1 d PD A 2
H1A H 0.0317 0.2999 0.8500 0.033 Uiso 0.1092(18) 1 calc PR A 2
C2A C 0.0704(11) 0.1937(9) 0.8725(9) 0.0260(5) Uani 0.1092(18) 1 d PD A 2
H2A H 0.0325 0.1632 0.8688 0.031 Uiso 0.1092(18) 1 calc PR A 2
C3 C 0.13830(9) 0.36662(11) 0.86093(7) 0.0259(4) Uani 1 1 d D . .
C4 C 0.11280(9) 0.41098(11) 0.90433(7) 0.0289(4) Uani 1 1 d . A .
C5 C 0.10816(10) 0.48848(12) 0.89392(8) 0.0359(5) Uani 1 1 d . . .
H5 H 0.0902 0.5205 0.9220 0.043 Uiso 1 1 calc R A .
C6 C 0.12897(10) 0.52019(12) 0.84386(8) 0.0370(5) Uani 1 1 d . A .
H6 H 0.1270 0.5735 0.8385 0.044 Uiso 1 1 calc R . .
C7 C 0.15257(10) 0.47442(12) 0.80177(8) 0.0341(5) Uani 1 1 d . . .
H7 H 0.1661 0.4967 0.7673 0.041 Uiso 1 1 calc R A .
C8 C 0.15703(9) 0.39622(11) 0.80852(8) 0.0281(4) Uani 1 1 d . A .
C9 C 0.08782(10) 0.37888(12) 0.95977(7) 0.0345(5) Uani 1 1 d . . .
H9 H 0.1040 0.3256 0.9635 0.041 Uiso 1 1 calc R A .
C10 C 0.11260(12) 0.42319(14) 1.01123(8) 0.0476(6) Uani 1 1 d . A .
H10A H 0.1601 0.4263 1.0104 0.071 Uiso 1 1 calc R . .
H10B H 0.0995 0.3973 1.0459 0.071 Uiso 1 1 calc R . .
H10C H 0.0942 0.4744 1.0104 0.071 Uiso 1 1 calc R . .
C11 C 0.01342(11) 0.37623(17) 0.95668(10) 0.0604(8) Uani 1 1 d . A .
H11A H -0.0037 0.4280 0.9546 0.091 Uiso 1 1 calc R . .
H11B H -0.0029 0.3511 0.9906 0.091 Uiso 1 1 calc R . .
H11C H -0.0006 0.3479 0.9229 0.091 Uiso 1 1 calc R . .
C12 C 0.18141(10) 0.34734(12) 0.76034(8) 0.0336(5) Uani 1 1 d . . .
H12 H 0.1703 0.2934 0.7690 0.040 Uiso 1 1 calc R A .
C13 C 0.25489(11) 0.35276(18) 0.75601(11) 0.0638(8) Uani 1 1 d . A .
H13A H 0.2672 0.4052 0.7476 0.096 Uiso 1 1 calc R . .
H13B H 0.2696 0.3195 0.7256 0.096 Uiso 1 1 calc R . .
H13C H 0.2752 0.3371 0.7920 0.096 Uiso 1 1 calc R . .
C14 C 0.14847(12) 0.36804(15) 0.70402(9) 0.0521(6) Uani 1 1 d . A .
H14A H 0.1012 0.3649 0.7078 0.078 Uiso 1 1 calc R . .
H14B H 0.1624 0.3327 0.6746 0.078 Uiso 1 1 calc R . .
H14C H 0.1606 0.4198 0.6935 0.078 Uiso 1 1 calc R . .
C15 C 0.13805(8) 0.07414(11) 0.89723(7) 0.0246(4) Uani 1 1 d D . .
C16 C 0.12692(9) 0.05317(11) 0.95344(7) 0.0262(4) Uani 1 1 d . A .
C17 C 0.10902(10) -0.02174(11) 0.96311(8) 0.0333(5) Uani 1 1 d . . .
H17 H 0.1013 -0.0379 1.0008 0.040 Uiso 1 1 calc R A .
C18 C 0.10228(10) -0.07285(12) 0.91943(9) 0.0375(5) Uani 1 1 d . A .
H18 H 0.0874 -0.1228 0.9268 0.045 Uiso 1 1 calc R . .
C19 C 0.11717(10) -0.05180(12) 0.86463(8) 0.0361(5) Uani 1 1 d . . .
H19 H 0.1143 -0.0884 0.8351 0.043 Uiso 1 1 calc R A .
C20 C 0.13630(9) 0.02193(12) 0.85187(8) 0.0307(5) Uani 1 1 d . A .
C21 C 0.13488(10) 0.10705(11) 1.00360(7) 0.0311(5) Uani 1 1 d . . .
H21 H 0.1542 0.1553 0.9893 0.037 Uiso 1 1 calc R A .
C22 C 0.18175(11) 0.07400(14) 1.04823(8) 0.0443(6) Uani 1 1 d . A .
H22A H 0.1613 0.0306 1.0667 0.067 Uiso 1 1 calc R . .
H22B H 0.1923 0.1128 1.0767 0.067 Uiso 1 1 calc R . .
H22C H 0.2217 0.0575 1.0299 0.067 Uiso 1 1 calc R . .
C23 C 0.07033(12) 0.12614(15) 1.03003(10) 0.0552(7) Uani 1 1 d . A .
H23A H 0.0432 0.1540 1.0026 0.083 Uiso 1 1 calc R . .
H23B H 0.0778 0.1575 1.0638 0.083 Uiso 1 1 calc R . .
H23C H 0.0483 0.0792 1.0408 0.083 Uiso 1 1 calc R . .
C24 C 0.15782(10) 0.03625(13) 0.79148(8) 0.0398(5) Uani 1 1 d . . .
H24 H 0.1405 -0.0077 0.7691 0.048 Uiso 1 1 calc R A .
C25 C 0.23154(11) 0.03056(17) 0.78722(11) 0.0619(7) Uani 1 1 d . A .
H25A H 0.2517 0.0752 0.8050 0.093 Uiso 1 1 calc R . .
H25B H 0.2435 0.0282 0.7472 0.093 Uiso 1 1 calc R . .
H25C H 0.2468 -0.0154 0.8067 0.093 Uiso 1 1 calc R . .
C26 C 0.13124(12) 0.10595(13) 0.76154(9) 0.0471(6) Uani 1 1 d . A .
H26A H 0.0851 0.1119 0.7701 0.071 Uiso 1 1 calc R . .
H26B H 0.1362 0.1002 0.7205 0.071 Uiso 1 1 calc R . .
H26C H 0.1552 0.1509 0.7746 0.071 Uiso 1 1 calc R . .
C27 C 0.58115(9) 0.24640(12) 0.94166(8) 0.0327(5) Uani 1 1 d . . .
H27 H 0.5675 0.2611 0.9783 0.039 Uiso 1 1 calc R . .
C28 C 0.54510(9) 0.20691(12) 0.90553(7) 0.0311(5) Uani 1 1 d . . .
H28 H 0.5026 0.1889 0.9129 0.037 Uiso 1 1 calc R . .
C29 C 0.68782(9) 0.30906(12) 0.95213(8) 0.0309(5) Uani 1 1 d . . .
C30 C 0.72625(10) 0.27146(13) 0.99282(8) 0.0382(5) Uani 1 1 d . . .
C31 C 0.76909(11) 0.31718(16) 1.02367(10) 0.0574(7) Uani 1 1 d . . .
H31 H 0.7959 0.2952 1.0524 0.069 Uiso 1 1 calc R . .
C32 C 0.77332(13) 0.39380(17) 1.01322(12) 0.0688(8) Uani 1 1 d . . .
H32 H 0.8040 0.4232 1.0342 0.083 Uiso 1 1 calc R . .
C33 C 0.73442(12) 0.42877(15) 0.97327(11) 0.0563(7) Uani 1 1 d . . .
H33 H 0.7384 0.4818 0.9670 0.068 Uiso 1 1 calc R . .
C34 C 0.68893(10) 0.38657(12) 0.94180(9) 0.0389(5) Uani 1 1 d . . .
C35 C 0.72293(10) 0.18649(13) 1.00133(9) 0.0417(5) Uani 1 1 d . . .
H35 H 0.6781 0.1698 0.9900 0.050 Uiso 1 1 calc R . .
C36 C 0.73506(13) 0.16110(17) 1.06240(10) 0.0637(8) Uani 1 1 d . . .
H36A H 0.7796 0.1741 1.0741 0.096 Uiso 1 1 calc R . .
H36B H 0.7290 0.1061 1.0651 0.096 Uiso 1 1 calc R . .
H36C H 0.7044 0.1868 1.0872 0.096 Uiso 1 1 calc R . .
C37 C 0.76995(13) 0.14735(16) 0.96205(10) 0.0610(7) Uani 1 1 d . . .
H37A H 0.7602 0.1623 0.9228 0.091 Uiso 1 1 calc R . .
H37B H 0.7655 0.0923 0.9658 0.091 Uiso 1 1 calc R . .
H37C H 0.8145 0.1623 0.9722 0.091 Uiso 1 1 calc R . .
C38 C 0.64304(11) 0.42600(12) 0.90025(9) 0.0429(5) Uani 1 1 d . . .
H38 H 0.6131 0.3864 0.8843 0.052 Uiso 1 1 calc R . .
C39 C 0.60120(12) 0.48390(14) 0.93042(10) 0.0528(6) Uani 1 1 d . . .
H39A H 0.5780 0.4590 0.9611 0.079 Uiso 1 1 calc R . .
H39B H 0.5698 0.5058 0.9034 0.079 Uiso 1 1 calc R . .
H39C H 0.6289 0.5242 0.9462 0.079 Uiso 1 1 calc R . .
C40 C 0.67893(14) 0.46053(17) 0.85071(11) 0.0708(8) Uani 1 1 d . . .
H40A H 0.7088 0.4998 0.8648 0.106 Uiso 1 1 calc R . .
H40B H 0.6475 0.4832 0.8240 0.106 Uiso 1 1 calc R . .
H40C H 0.7035 0.4209 0.8315 0.106 Uiso 1 1 calc R . .
C41 C 0.54892(9) 0.15090(11) 0.80911(7) 0.0268(4) Uani 1 1 d . . .
C42 C 0.56298(10) 0.07394(12) 0.80757(8) 0.0345(5) Uani 1 1 d . . .
C43 C 0.54056(12) 0.03465(14) 0.75973(10) 0.0499(6) Uani 1 1 d . . .
H43 H 0.5500 -0.0178 0.7560 0.060 Uiso 1 1 calc R . .
C44 C 0.50489(12) 0.07086(15) 0.71773(10) 0.0560(7) Uani 1 1 d . . .
H44 H 0.4911 0.0434 0.6850 0.067 Uiso 1 1 calc R . .
C45 C 0.48905(10) 0.14637(14) 0.72265(9) 0.0446(6) Uani 1 1 d . . .
H45 H 0.4633 0.1698 0.6938 0.054 Uiso 1 1 calc R . .
C46 C 0.51007(9) 0.18898(12) 0.76913(7) 0.0305(5) Uani 1 1 d . . .
C47 C 0.59639(11) 0.03247(12) 0.85669(9) 0.0429(5) Uani 1 1 d . . .
H47 H 0.6192 0.0715 0.8805 0.051 Uiso 1 1 calc R . .
C48 C 0.54592(16) -0.0046(2) 0.89329(14) 0.0927(11) Uani 1 1 d . . .
H48A H 0.5135 0.0332 0.9040 0.139 Uiso 1 1 calc R . .
H48B H 0.5670 -0.0253 0.9275 0.139 Uiso 1 1 calc R . .
H48C H 0.5246 -0.0456 0.8720 0.139 Uiso 1 1 calc R . .
C49 C 0.64675(15) -0.02452(18) 0.83896(13) 0.0827(10) Uani 1 1 d . . .
H49A H 0.6261 -0.0634 0.8151 0.124 Uiso 1 1 calc R . .
H49B H 0.6662 -0.0484 0.8727 0.124 Uiso 1 1 calc R . .
H49C H 0.6806 0.0012 0.8176 0.124 Uiso 1 1 calc R . .
C50 C 0.49133(9) 0.27171(12) 0.77554(8) 0.0327(5) Uani 1 1 d . . .
H50 H 0.4934 0.2839 0.8169 0.039 Uiso 1 1 calc R . .
C51 C 0.53886(11) 0.32434(14) 0.74600(10) 0.0489(6) Uani 1 1 d . . .
H51A H 0.5827 0.3162 0.7616 0.073 Uiso 1 1 calc R . .
H51B H 0.5260 0.3772 0.7521 0.073 Uiso 1 1 calc R . .
H51C H 0.5383 0.3135 0.7053 0.073 Uiso 1 1 calc R . .
C52 C 0.42178(10) 0.28731(14) 0.75468(9) 0.0470(6) Uani 1 1 d . . .
H52A H 0.4194 0.2826 0.7133 0.070 Uiso 1 1 calc R . .
H52B H 0.4091 0.3387 0.7657 0.070 Uiso 1 1 calc R . .
H52C H 0.3922 0.2506 0.7717 0.070 Uiso 1 1 calc R . .
C53 C -0.18928(9) 0.23259(12) 0.75698(7) 0.0305(5) Uani 1 1 d . . .
C54 C -0.23168(9) 0.28666(14) 0.73343(8) 0.0377(5) Uani 1 1 d . . .
H54 H -0.2171 0.3375 0.7300 0.045 Uiso 1 1 calc R . .
C55 C -0.29439(10) 0.26878(16) 0.71479(8) 0.0459(6) Uani 1 1 d . . .
H55 H -0.3215 0.3072 0.6989 0.055 Uiso 1 1 calc R . .
C56 C -0.31734(10) 0.19591(16) 0.71917(8) 0.0471(6) Uani 1 1 d . . .
H56 H -0.3598 0.1834 0.7058 0.056 Uiso 1 1 calc R . .
C57 C -0.27773(10) 0.14117(15) 0.74328(9) 0.0462(6) Uani 1 1 d . . .
H57 H -0.2930 0.0906 0.7469 0.055 Uiso 1 1 calc R . .
C58 C -0.21536(10) 0.15997(13) 0.76224(9) 0.0376(5) Uani 1 1 d . . .
H58 H -0.1894 0.1216 0.7795 0.045 Uiso 1 1 calc R . .
C59 C -0.07307(9) 0.23759(11) 0.70917(8) 0.0289(4) Uani 1 1 d . . .
C60 C -0.10311(10) 0.23350(11) 0.65556(8) 0.0307(4) Uani 1 1 d . . .
H60 H -0.1489 0.2391 0.6527 0.037 Uiso 1 1 calc R . .
C61 C -0.06855(10) 0.22162(12) 0.60626(8) 0.0364(5) Uani 1 1 d . . .
H61 H -0.0910 0.2188 0.5708 0.044 Uiso 1 1 calc R . .
C62 C -0.00196(11) 0.21397(12) 0.60857(9) 0.0390(5) Uani 1 1 d . . .
H62 H 0.0218 0.2061 0.5749 0.047 Uiso 1 1 calc R . .
C63 C 0.02962(10) 0.21798(13) 0.66043(9) 0.0393(5) Uani 1 1 d . . .
H63 H 0.0755 0.2128 0.6627 0.047 Uiso 1 1 calc R . .
C64 C -0.00515(9) 0.22951(13) 0.70912(8) 0.0367(5) Uani 1 1 d . . .
H64 H 0.0179 0.2321 0.7443 0.044 Uiso 1 1 calc R . .
C65 C -0.08297(9) 0.19072(12) 0.81684(8) 0.0315(5) Uani 1 1 d . . .
C66 C -0.08285(9) 0.20649(14) 0.87545(8) 0.0385(5) Uani 1 1 d . . .
H66 H -0.0996 0.2538 0.8878 0.046 Uiso 1 1 calc R . .
C67 C -0.05930(10) 0.15576(16) 0.91593(9) 0.0503(6) Uani 1 1 d . . .
H67 H -0.0603 0.1687 0.9550 0.060 Uiso 1 1 calc R . .
C68 C -0.03454(11) 0.08693(16) 0.89957(10) 0.0542(7) Uani 1 1 d . . .
H68 H -0.0173 0.0527 0.9271 0.065 Uiso 1 1 calc R . .
C69 C -0.03488(10) 0.06772(14) 0.84211(10) 0.0494(6) Uani 1 1 d . . .
H69 H -0.0192 0.0197 0.8304 0.059 Uiso 1 1 calc R . .
C70 C -0.05837(10) 0.11963(13) 0.80223(9) 0.0396(5) Uani 1 1 d . . .
H70 H -0.0576 0.1061 0.7633 0.047 Uiso 1 1 calc R . .
C71 C -0.10065(9) 0.33766(12) 0.79270(7) 0.0294(4) Uani 1 1 d . . .
C72 C -0.14205(10) 0.37121(13) 0.83196(8) 0.0383(5) Uani 1 1 d . . .
H72 H -0.1802 0.3446 0.8422 0.046 Uiso 1 1 calc R . .
C73 C -0.13007(11) 0.44155(14) 0.85669(9) 0.0455(6) Uani 1 1 d . . .
H73 H -0.1597 0.4618 0.8831 0.055 Uiso 1 1 calc R . .
C74 C -0.07532(11) 0.48189(13) 0.84289(9) 0.0446(6) Uani 1 1 d . . .
H74 H -0.0664 0.5295 0.8602 0.053 Uiso 1 1 calc R . .
C75 C -0.03359(11) 0.45225(13) 0.80359(9) 0.0408(5) Uani 1 1 d . . .
H75 H 0.0039 0.4799 0.7931 0.049 Uiso 1 1 calc R . .
C76 C -0.04638(10) 0.38171(12) 0.77929(8) 0.0336(5) Uani 1 1 d . . .
H76 H -0.0169 0.3625 0.7523 0.040 Uiso 1 1 calc R . .
C77 C 0.36730(9) 0.20053(12) 0.96358(8) 0.0302(5) Uani 1 1 d . . .
C78 C 0.34968(10) 0.13292(12) 0.99099(9) 0.0387(5) Uani 1 1 d . . .
H78 H 0.3403 0.1349 1.0302 0.046 Uiso 1 1 calc R . .
C79 C 0.34540(11) 0.06366(13) 0.96352(10) 0.0474(6) Uani 1 1 d . . .
H79 H 0.3335 0.0197 0.9841 0.057 Uiso 1 1 calc R . .
C80 C 0.35821(11) 0.05792(14) 0.90640(10) 0.0483(6) Uani 1 1 d . . .
H80 H 0.3561 0.0103 0.8876 0.058 Uiso 1 1 calc R . .
C81 C 0.37412(10) 0.12305(14) 0.87716(9) 0.0420(5) Uani 1 1 d . . .
H81 H 0.3825 0.1205 0.8378 0.050 Uiso 1 1 calc R . .
C82 C 0.37787(9) 0.19229(12) 0.90518(8) 0.0327(5) Uani 1 1 d . . .
H82 H 0.3881 0.2362 0.8838 0.039 Uiso 1 1 calc R . .
C83 C 0.45236(9) 0.27890(12) 1.02875(7) 0.0313(5) Uani 1 1 d . . .
C84 C 0.48756(10) 0.34564(14) 1.03935(8) 0.0388(5) Uani 1 1 d . . .
H84 H 0.4701 0.3924 1.0261 0.047 Uiso 1 1 calc R . .
C85 C 0.54720(10) 0.34620(16) 1.06860(9) 0.0492(6) Uani 1 1 d . . .
H85 H 0.5695 0.3927 1.0749 0.059 Uiso 1 1 calc R . .
C86 C 0.57368(11) 0.27901(18) 1.08837(9) 0.0535(7) Uani 1 1 d . . .
H86 H 0.6143 0.2789 1.1082 0.064 Uiso 1 1 calc R . .
C87 C 0.54061(11) 0.21256(17) 1.07902(9) 0.0523(7) Uani 1 1 d . . .
H87 H 0.5584 0.1661 1.0926 0.063 Uiso 1 1 calc R . .
C88 C 0.48097(10) 0.21261(14) 1.04972(8) 0.0415(5) Uani 1 1 d . . .
H88 H 0.4591 0.1658 1.0439 0.050 Uiso 1 1 calc R . .
C89 C 0.37183(9) 0.35182(11) 0.95399(7) 0.0284(4) Uani 1 1 d . . .
C90 C 0.42238(10) 0.37205(12) 0.91808(8) 0.0345(5) Uani 1 1 d . . .
H90 H 0.4626 0.3461 0.9219 0.041 Uiso 1 1 calc R . .
C91 C 0.41641(11) 0.42812(13) 0.87721(9) 0.0423(5) Uani 1 1 d . . .
H91 H 0.4522 0.4397 0.8538 0.051 Uiso 1 1 calc R . .
C92 C 0.35891(12) 0.46719(13) 0.87029(9) 0.0449(6) Uani 1 1 d . . .
H92 H 0.3546 0.5055 0.8422 0.054 Uiso 1 1 calc R . .
C93 C 0.30792(11) 0.44985(13) 0.90464(9) 0.0421(5) Uani 1 1 d . . .
H93 H 0.2679 0.4763 0.9003 0.051 Uiso 1 1 calc R . .
C94 C 0.31458(10) 0.39380(12) 0.94574(8) 0.0349(5) Uani 1 1 d . . .
H94 H 0.2787 0.3835 0.9693 0.042 Uiso 1 1 calc R . .
C95 C 0.32564(9) 0.28831(11) 1.04966(8) 0.0284(4) Uani 1 1 d . . .
C96 C 0.34171(10) 0.31554(12) 1.10368(8) 0.0345(5) Uani 1 1 d . . .
H96 H 0.3857 0.3281 1.1121 0.041 Uiso 1 1 calc R . .
C97 C 0.29591(11) 0.32504(14) 1.14575(9) 0.0433(6) Uani 1 1 d . . .
H97 H 0.3091 0.3436 1.1820 0.052 Uiso 1 1 calc R . .
C98 C 0.23166(11) 0.30770(13) 1.13513(9) 0.0437(6) Uani 1 1 d . . .
H98 H 0.2002 0.3146 1.1636 0.052 Uiso 1 1 calc R . .
C99 C 0.21380(10) 0.28014(13) 1.08235(9) 0.0407(5) Uani 1 1 d . . .
H99 H 0.1697 0.2677 1.0744 0.049 Uiso 1 1 calc R . .
C100 C 0.25980(9) 0.27059(13) 1.04112(8) 0.0360(5) Uani 1 1 d . . .
H100 H 0.2462 0.2511 1.0053 0.043 Uiso 1 1 calc R . .
N3 N 0.64066(7) 0.26376(9) 0.92012(6) 0.0259(4) Uani 1 1 d . . .
N4 N 0.57723(7) 0.19520(9) 0.85569(6) 0.0244(3) Uani 1 1 d . . .
P2 P 0.65192(2) 0.23180(3) 0.85454(2) 0.02828(12) Uani 1 1 d . . .
B1 B -0.11182(10) 0.25096(14) 0.76929(9) 0.0295(5) Uani 1 1 d . . .
B2 B 0.37876(10) 0.28031(13) 0.99879(9) 0.0284(5) Uani 1 1 d . . .
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'
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'
B B 0.0013 0.0007 '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
C2 C1 N1 111.5(3) . . ?
C2 C1 H1 124.3 . . ?
N1 C1 H1 124.3 . . ?
C1 C2 N2 111.0(2) . . ?
C1 C2 H2 124.5 . . ?
N2 C2 H2 124.5 . . ?
C1 N1 C3 120.29(19) . . ?
C1 N1 P1 113.26(19) . . ?
C3 N1 P1 126.44(15) . . ?
C2 N2 C15 121.6(2) . . ?
C2 N2 P1 115.06(17) . . ?
C15 N2 P1 123.08(19) . . ?
N1 P1 N2 89.22(12) . . ?
N1A P1A N2A 88.0(11) . . ?
C3 N1A C1A 105.3(16) . . ?
C3 N1A P1A 122.5(17) . . ?
C1A N1A P1A 131.8(11) . . ?
C2A N2A C15 117(2) . . ?
C2A N2A P1A 102.2(10) . . ?
C15 N2A P1A 140(2) . . ?
C2A C1A N1A 97.7(16) . . ?
C2A C1A H1A 131.2 . . ?
N1A C1A H1A 131.2 . . ?
C1A C2A N2A 119.9(18) . . ?
C1A C2A H2A 120.0 . . ?
N2A C2A H2A 120.0 . . ?
N1A C3 C4 111.8(15) . . ?
N1A C3 C8 124.0(16) . . ?
C4 C3 C8 123.38(18) . . ?
C4 C3 N1 119.2(2) . . ?
C8 C3 N1 117.3(2) . . ?
C5 C4 C3 116.46(18) . . ?
C5 C4 C9 119.56(18) . . ?
C3 C4 C9 123.93(18) . . ?
C6 C5 C4 121.80(19) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 121.51(19) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C3 116.82(18) . . ?
C7 C8 C12 119.93(17) . . ?
C3 C8 C12 123.25(18) . . ?
C10 C9 C4 112.34(18) . . ?
C10 C9 C11 111.91(19) . . ?
C4 C9 C11 108.87(16) . . ?
C10 C9 H9 107.8 . . ?
C4 C9 H9 107.8 . . ?
C11 C9 H9 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 110.94(17) . . ?
C8 C12 C14 111.60(17) . . ?
C13 C12 C14 110.68(18) . . ?
C8 C12 H12 107.8 . . ?
C13 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 122.94(18) . . ?
C16 C15 N2 117.7(2) . . ?
C20 C15 N2 119.3(2) . . ?
C16 C15 N2A 110.5(16) . . ?
C20 C15 N2A 125.1(16) . . ?
C17 C16 C15 117.05(17) . . ?
C17 C16 C21 119.31(17) . . ?
C15 C16 C21 123.63(17) . . ?
C18 C17 C16 121.54(19) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 121.35(19) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 116.63(18) . . ?
C19 C20 C24 116.48(18) . . ?
C15 C20 C24 126.73(19) . . ?
C23 C21 C16 112.03(17) . . ?
C23 C21 C22 110.36(17) . . ?
C16 C21 C22 110.75(17) . . ?
C23 C21 H21 107.8 . . ?
C16 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C20 117.56(18) . . ?
C26 C24 C25 111.9(2) . . ?
C20 C24 C25 110.98(17) . . ?
C26 C24 H24 105.0 . . ?
C20 C24 H24 105.0 . . ?
C25 C24 H24 105.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N3 112.01(17) . . ?
C28 C27 H27 124.0 . . ?
N3 C27 H27 124.0 . . ?
C27 C28 N4 110.97(17) . . ?
C27 C28 H28 124.5 . . ?
N4 C28 H28 124.5 . . ?
C34 C29 C30 125.15(18) . . ?
C34 C29 N3 117.49(17) . . ?
C30 C29 N3 117.28(19) . . ?
C31 C30 C29 115.4(2) . . ?
C31 C30 C35 122.29(19) . . ?
C29 C30 C35 122.25(18) . . ?
C32 C31 C30 121.1(2) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 C31 121.8(2) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 116.3(2) . . ?
C29 C34 C38 123.52(18) . . ?
C33 C34 C38 120.1(2) . . ?
C30 C35 C37 109.76(19) . . ?
C30 C35 C36 114.1(2) . . ?
C37 C35 C36 110.38(19) . . ?
C30 C35 H35 107.4 . . ?
C37 C35 H35 107.4 . . ?
C36 C35 H35 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C39 110.89(18) . . ?
C34 C38 C40 112.0(2) . . ?
C39 C38 C40 112.2(2) . . ?
C34 C38 H38 107.1 . . ?
C39 C38 H38 107.1 . . ?
C40 C38 H38 107.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 124.70(17) . . ?
C42 C41 N4 117.51(16) . . ?
C46 C41 N4 117.79(17) . . ?
C41 C42 C43 116.13(19) . . ?
C41 C42 C47 122.73(17) . . ?
C43 C42 C47 121.0(2) . . ?
C44 C43 C42 121.0(2) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C45 C44 C43 120.8(2) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 121.2(2) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 115.98(19) . . ?
C45 C46 C50 121.45(18) . . ?
C41 C46 C50 122.56(16) . . ?
C49 C47 C48 110.7(2) . . ?
C49 C47 C42 114.3(2) . . ?
C48 C47 C42 109.7(2) . . ?
C49 C47 H47 107.3 . . ?
C48 C47 H47 107.3 . . ?
C42 C47 H47 107.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C51 111.87(17) . . ?
C46 C50 C52 112.26(17) . . ?
C51 C50 C52 110.36(18) . . ?
C46 C50 H50 107.4 . . ?
C51 C50 H50 107.4 . . ?
C52 C50 H50 107.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 114.97(18) . . ?
C58 C53 B1 122.52(18) . . ?
C54 C53 B1 122.00(19) . . ?
C55 C54 C53 122.6(2) . . ?
C55 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
C56 C55 C54 120.4(2) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 118.9(2) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
C56 C57 C58 120.0(2) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C53 123.0(2) . . ?
C57 C58 H58 118.5 . . ?
C53 C58 H58 118.5 . . ?
C60 C59 C64 114.64(17) . . ?
C60 C59 B1 124.70(17) . . ?
C64 C59 B1 120.66(16) . . ?
C61 C60 C59 122.64(18) . . ?
C61 C60 H60 118.7 . . ?
C59 C60 H60 118.7 . . ?
C62 C61 C60 120.39(18) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C63 C62 C61 118.90(19) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 120.25(19) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C59 123.18(18) . . ?
C63 C64 H64 118.4 . . ?
C59 C64 H64 118.4 . . ?
C70 C65 C66 115.14(19) . . ?
C70 C65 B1 122.54(18) . . ?
C66 C65 B1 122.30(19) . . ?
C67 C66 C65 122.8(2) . . ?
C67 C66 H66 118.6 . . ?
C65 C66 H66 118.6 . . ?
C68 C67 C66 120.1(2) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C67 C68 C69 119.4(2) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C70 C69 C68 119.4(2) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C69 C70 C65 123.1(2) . . ?
C69 C70 H70 118.5 . . ?
C65 C70 H70 118.5 . . ?
C72 C71 C76 114.36(19) . . ?
C72 C71 B1 122.20(18) . . ?
C76 C71 B1 123.22(17) . . ?
C73 C72 C71 123.3(2) . . ?
C73 C72 H72 118.4 . . ?
C71 C72 H72 118.4 . . ?
C74 C73 C72 120.1(2) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 119.1(2) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
C74 C75 C76 120.0(2) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 123.2(2) . . ?
C75 C76 H76 118.4 . . ?
C71 C76 H76 118.4 . . ?
C82 C77 C78 114.13(19) . . ?
C82 C77 B2 123.95(18) . . ?
C78 C77 B2 121.81(17) . . ?
C79 C78 C77 123.2(2) . . ?
C79 C78 H78 118.4 . . ?
C77 C78 H78 118.4 . . ?
C80 C79 C78 120.6(2) . . ?
C80 C79 H79 119.7 . . ?
C78 C79 H79 119.7 . . ?
C79 C80 C81 118.5(2) . . ?
C79 C80 H80 120.7 . . ?
C81 C80 H80 120.7 . . ?
C80 C81 C82 120.3(2) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C81 C82 C77 123.3(2) . . ?
C81 C82 H82 118.4 . . ?
C77 C82 H82 118.4 . . ?
C88 C83 C84 115.24(18) . . ?
C88 C83 B2 122.64(19) . . ?
C84 C83 B2 121.87(18) . . ?
C85 C84 C83 122.7(2) . . ?
C85 C84 H84 118.6 . . ?
C83 C84 H84 118.6 . . ?
C86 C85 C84 119.9(2) . . ?
C86 C85 H85 120.1 . . ?
C84 C85 H85 120.1 . . ?
C87 C86 C85 119.1(2) . . ?
C87 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
C86 C87 C88 120.5(2) . . ?
C86 C87 H87 119.7 . . ?
C88 C87 H87 119.7 . . ?
C83 C88 C87 122.5(2) . . ?
C83 C88 H88 118.8 . . ?
C87 C88 H88 118.8 . . ?
C90 C89 C94 114.45(18) . . ?
C90 C89 B2 121.72(17) . . ?
C94 C89 B2 123.69(17) . . ?
C91 C90 C89 123.1(2) . . ?
C91 C90 H90 118.5 . . ?
C89 C90 H90 118.5 . . ?
C92 C91 C90 120.3(2) . . ?
C92 C91 H91 119.8 . . ?
C90 C91 H91 119.8 . . ?
C93 C92 C91 118.9(2) . . ?
C93 C92 H92 120.5 . . ?
C91 C92 H92 120.5 . . ?
C92 C93 C94 120.3(2) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C93 C94 C89 122.9(2) . . ?
C93 C94 H94 118.5 . . ?
C89 C94 H94 118.5 . . ?
C96 C95 C100 114.83(17) . . ?
C96 C95 B2 123.11(17) . . ?
C100 C95 B2 122.03(16) . . ?
C97 C96 C95 122.71(19) . . ?
C97 C96 H96 118.6 . . ?
C95 C96 H96 118.6 . . ?
C98 C97 C96 120.33(19) . . ?
C98 C97 H97 119.8 . . ?
C96 C97 H97 119.8 . . ?
C97 C98 C99 118.79(19) . . ?
C97 C98 H98 120.6 . . ?
C99 C98 H98 120.6 . . ?
C98 C99 C100 120.3(2) . . ?
C98 C99 H99 119.9 . . ?
C100 C99 H99 119.9 . . ?
C99 C100 C95 123.08(19) . . ?
C99 C100 H100 118.5 . . ?
C95 C100 H100 118.5 . . ?
C27 N3 C29 121.47(15) . . ?
C27 N3 P2 114.19(12) . . ?
C29 N3 P2 124.30(13) . . ?
C28 N4 C41 122.13(15) . . ?
C28 N4 P2 114.47(12) . . ?
C41 N4 P2 123.33(12) . . ?
N3 P2 N4 88.36(7) . . ?
C71 B1 C65 108.96(15) . . ?
C71 B1 C53 111.83(16) . . ?
C65 B1 C53 109.19(16) . . ?
C71 B1 C59 110.74(16) . . ?
C65 B1 C59 108.53(16) . . ?
C53 B1 C59 107.52(15) . . ?
C95 B2 C77 110.48(16) . . ?
C95 B2 C89 110.56(16) . . ?
C77 B2 C89 108.63(15) . . ?
C95 B2 C83 107.74(14) . . ?
C77 B2 C83 108.82(16) . . ?
C89 B2 C83 110.59(16) . . ?
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
C1 C2 1.355(3) . ?
C1 N1 1.387(3) . ?
C1 H1 0.9500 . ?
C2 N2 1.370(4) . ?
C2 H2 0.9500 . ?
N1 C3 1.469(3) . ?
N1 P1 1.686(2) . ?
N2 C15 1.453(3) . ?
N2 P1 1.664(3) . ?
P1A N1A 1.53(2) . ?
P1A N2A 1.79(2) . ?
N1A C3 1.455(10) . ?
N1A C1A 1.39(3) . ?
N2A C2A 1.56(4) . ?
N2A C15 1.474(10) . ?
C1A C2A 1.349(10) . ?
C1A H1A 0.9500 . ?
C2A H2A 0.9500 . ?
C3 C4 1.399(3) . ?
C3 C8 1.403(3) . ?
C4 C5 1.392(3) . ?
C4 C9 1.524(3) . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 H7 0.9500 . ?
C8 C12 1.520(3) . ?
C9 C10 1.524(3) . ?
C9 C11 1.533(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.521(3) . ?
C12 C14 1.525(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.400(2) . ?
C15 C20 1.412(3) . ?
C16 C17 1.392(3) . ?
C16 C21 1.524(3) . ?
C17 C18 1.374(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C24 1.521(3) . ?
C21 C23 1.517(3) . ?
C21 C22 1.531(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.515(3) . ?
C24 C25 1.527(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.319(3) . ?
C27 N3 1.370(2) . ?
C27 H27 0.9500 . ?
C28 N4 1.376(2) . ?
C28 H28 0.9500 . ?
C29 C34 1.389(3) . ?
C29 C30 1.400(3) . ?
C29 N3 1.458(2) . ?
C30 C31 1.391(3) . ?
C30 C35 1.514(3) . ?
C31 C32 1.377(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(3) . ?
C33 H33 0.9500 . ?
C34 C38 1.518(3) . ?
C35 C37 1.519(3) . ?
C35 C36 1.525(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.521(3) . ?
C38 C40 1.522(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.388(3) . ?
C41 C46 1.398(3) . ?
C41 N4 1.461(2) . ?
C42 C43 1.396(3) . ?
C42 C47 1.524(3) . ?
C43 C44 1.379(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(3) . ?
C45 H45 0.9500 . ?
C46 C50 1.518(3) . ?
C47 C49 1.509(3) . ?
C47 C48 1.512(4) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.527(3) . ?
C50 C52 1.531(3) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.395(3) . ?
C53 C54 1.401(3) . ?
C53 B1 1.648(3) . ?
C54 C55 1.393(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.374(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.399(3) . ?
C59 C64 1.406(3) . ?
C59 B1 1.657(3) . ?
C60 C61 1.391(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.378(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.377(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(3) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.398(3) . ?
C65 C66 1.411(3) . ?
C65 B1 1.648(3) . ?
C66 C67 1.390(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.375(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.397(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.393(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.402(3) . ?
C71 C76 1.402(3) . ?
C71 B1 1.641(3) . ?
C72 C73 1.391(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.377(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.379(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.393(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C82 1.407(3) . ?
C77 C78 1.407(3) . ?
C77 B2 1.649(3) . ?
C78 C79 1.385(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.382(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.382(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.390(3) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C88 1.396(3) . ?
C83 C84 1.403(3) . ?
C83 B2 1.661(3) . ?
C84 C85 1.398(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.382(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.371(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.398(3) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.401(3) . ?
C89 C94 1.403(3) . ?
C89 B2 1.650(3) . ?
C90 C91 1.385(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.377(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.373(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.390(3) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.396(3) . ?
C95 C100 1.402(3) . ?
C95 B2 1.645(3) . ?
C96 C97 1.392(3) . ?
C96 H96 0.9500 . ?
C97 C98 1.376(3) . ?
C97 H97 0.9500 . ?
C98 C99 1.380(3) . ?
C98 H98 0.9500 . ?
C99 C100 1.381(3) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
N3 P2 1.6672(15) . ?
N4 P2 1.6686(16) . ?
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
N1 C1 C2 N2 0.1(3) . . . . ?
C2 C1 N1 C3 179.4(3) . . . . ?
C2 C1 N1 P1 0.4(3) . . . . ?
C1 C2 N2 C15 -175.1(3) . . . . ?
C1 C2 N2 P1 -0.5(3) . . . . ?
C1 N1 P1 N2 -0.6(3) . . . . ?
C3 N1 P1 N2 -179.5(3) . . . . ?
C2 N2 P1 N1 0.6(3) . . . . ?
C15 N2 P1 N1 175.1(3) . . . . ?
N2A P1A N1A C3 -179(3) . . . . ?
N2A P1A N1A C1A -7(4) . . . . ?
N1A P1A N2A C2A 5(2) . . . . ?
N1A P1A N2A C15 172(4) . . . . ?
C3 N1A C1A C2A 178(2) . . . . ?
P1A N1A C1A C2A 5(4) . . . . ?
N1A C1A C2A N2A 0(3) . . . . ?
C15 N2A C2A C1A -174(2) . . . . ?
P1A N2A C2A C1A -4(3) . . . . ?
C1A N1A C3 C4 76(3) . . . . ?
P1A N1A C3 C4 -110(3) . . . . ?
C1A N1A C3 C8 -93(2) . . . . ?
P1A N1A C3 C8 80(3) . . . . ?
C1A N1A C3 N1 -160(9) . . . . ?
P1A N1A C3 N1 14(4) . . . . ?
C1 N1 C3 N1A -164(7) . . . . ?
P1 N1 C3 N1A 15(7) . . . . ?
C1 N1 C3 C4 -101.6(3) . . . . ?
P1 N1 C3 C4 77.2(4) . . . . ?
C1 N1 C3 C8 75.1(4) . . . . ?
P1 N1 C3 C8 -106.0(3) . . . . ?
N1A C3 C4 C5 -171.6(13) . . . . ?
C8 C3 C4 C5 -1.8(3) . . . . ?
N1 C3 C4 C5 174.75(18) . . . . ?
N1A C3 C4 C9 5.6(13) . . . . ?
C8 C3 C4 C9 175.47(17) . . . . ?
N1 C3 C4 C9 -8.0(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C9 C4 C5 C6 -178.75(18) . . . . ?
C4 C5 C6 C7 2.7(3) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C6 C7 C8 C3 -2.0(3) . . . . ?
C6 C7 C8 C12 178.12(18) . . . . ?
N1A C3 C8 C7 172.0(14) . . . . ?
C4 C3 C8 C7 3.4(3) . . . . ?
N1 C3 C8 C7 -173.16(18) . . . . ?
N1A C3 C8 C12 -8.1(14) . . . . ?
C4 C3 C8 C12 -176.70(17) . . . . ?
N1 C3 C8 C12 6.7(3) . . . . ?
C5 C4 C9 C10 -48.8(2) . . . . ?
C3 C4 C9 C10 134.0(2) . . . . ?
C5 C4 C9 C11 75.7(2) . . . . ?
C3 C4 C9 C11 -101.5(2) . . . . ?
C7 C8 C12 C13 76.8(2) . . . . ?
C3 C8 C12 C13 -103.1(2) . . . . ?
C7 C8 C12 C14 -47.1(3) . . . . ?
C3 C8 C12 C14 133.0(2) . . . . ?
C2 N2 C15 C16 84.8(3) . . . . ?
P1 N2 C15 C16 -89.3(3) . . . . ?
C2 N2 C15 C20 -95.8(4) . . . . ?
P1 N2 C15 C20 90.1(3) . . . . ?
C2 N2 C15 N2A 145(8) . . . . ?
P1 N2 C15 N2A -29(8) . . . . ?
C2A N2A C15 C16 -94(3) . . . . ?
P1A N2A C15 C16 100(4) . . . . ?
C2A N2A C15 C20 72(3) . . . . ?
P1A N2A C15 C20 -94(4) . . . . ?
C2A N2A C15 N2 141(10) . . . . ?
P1A N2A C15 N2 -25(4) . . . . ?
C20 C15 C16 C17 -4.6(3) . . . . ?
N2 C15 C16 C17 174.76(19) . . . . ?
N2A C15 C16 C17 162.3(15) . . . . ?
C20 C15 C16 C21 173.98(17) . . . . ?
N2 C15 C16 C21 -6.7(3) . . . . ?
N2A C15 C16 C21 -19.1(15) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C21 C16 C17 C18 -178.89(18) . . . . ?
C16 C17 C18 C19 4.0(3) . . . . ?
C17 C18 C19 C20 -3.0(3) . . . . ?
C18 C19 C20 C15 -1.6(3) . . . . ?
C18 C19 C20 C24 174.11(18) . . . . ?
C16 C15 C20 C19 5.5(3) . . . . ?
N2 C15 C20 C19 -173.9(2) . . . . ?
N2A C15 C20 C19 -159.5(16) . . . . ?
C16 C15 C20 C24 -169.73(18) . . . . ?
N2 C15 C20 C24 11.0(3) . . . . ?
N2A C15 C20 C24 25.3(16) . . . . ?
C17 C16 C21 C23 -70.0(2) . . . . ?
C15 C16 C21 C23 111.5(2) . . . . ?
C17 C16 C21 C22 53.7(2) . . . . ?
C15 C16 C21 C22 -124.8(2) . . . . ?
C19 C20 C24 C26 133.9(2) . . . . ?
C15 C20 C24 C26 -50.9(3) . . . . ?
C19 C20 C24 C25 -95.4(2) . . . . ?
C15 C20 C24 C25 79.8(3) . . . . ?
N3 C27 C28 N4 -0.9(2) . . . . ?
C34 C29 C30 C31 -1.2(3) . . . . ?
N3 C29 C30 C31 -177.98(19) . . . . ?
C34 C29 C30 C35 -179.4(2) . . . . ?
N3 C29 C30 C35 3.9(3) . . . . ?
C29 C30 C31 C32 -1.2(4) . . . . ?
C35 C30 C31 C32 176.9(2) . . . . ?
C30 C31 C32 C33 1.9(4) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C30 C29 C34 C33 3.0(3) . . . . ?
N3 C29 C34 C33 179.71(19) . . . . ?
C30 C29 C34 C38 -175.4(2) . . . . ?
N3 C29 C34 C38 1.3(3) . . . . ?
C32 C33 C34 C29 -2.3(4) . . . . ?
C32 C33 C34 C38 176.2(2) . . . . ?
C31 C30 C35 C37 -89.8(3) . . . . ?
C29 C30 C35 C37 88.2(2) . . . . ?
C31 C30 C35 C36 34.7(3) . . . . ?
C29 C30 C35 C36 -147.3(2) . . . . ?
C29 C34 C38 C39 118.4(2) . . . . ?
C33 C34 C38 C39 -59.9(3) . . . . ?
C29 C34 C38 C40 -115.4(2) . . . . ?
C33 C34 C38 C40 66.3(3) . . . . ?
C46 C41 C42 C43 5.6(3) . . . . ?
N4 C41 C42 C43 -173.94(18) . . . . ?
C46 C41 C42 C47 -169.97(19) . . . . ?
N4 C41 C42 C47 10.5(3) . . . . ?
C41 C42 C43 C44 -1.9(3) . . . . ?
C47 C42 C43 C44 173.7(2) . . . . ?
C42 C43 C44 C45 -1.7(4) . . . . ?
C43 C44 C45 C46 1.9(4) . . . . ?
C44 C45 C46 C41 1.4(3) . . . . ?
C44 C45 C46 C50 -178.4(2) . . . . ?
C42 C41 C46 C45 -5.3(3) . . . . ?
N4 C41 C46 C45 174.18(17) . . . . ?
C42 C41 C46 C50 174.44(19) . . . . ?
N4 C41 C46 C50 -6.0(3) . . . . ?
C41 C42 C47 C49 -139.2(2) . . . . ?
C43 C42 C47 C49 45.4(3) . . . . ?
C41 C42 C47 C48 95.8(3) . . . . ?
C43 C42 C47 C48 -79.6(3) . . . . ?
C45 C46 C50 C51 -87.6(2) . . . . ?
C41 C46 C50 C51 92.6(2) . . . . ?
C45 C46 C50 C52 37.1(3) . . . . ?
C41 C46 C50 C52 -142.65(19) . . . . ?
C58 C53 C54 C55 -2.2(3) . . . . ?
B1 C53 C54 C55 169.90(18) . . . . ?
C53 C54 C55 C56 0.2(3) . . . . ?
C54 C55 C56 C57 1.2(3) . . . . ?
C55 C56 C57 C58 -0.6(3) . . . . ?
C56 C57 C58 C53 -1.5(3) . . . . ?
C54 C53 C58 C57 2.8(3) . . . . ?
B1 C53 C58 C57 -169.21(19) . . . . ?
C64 C59 C60 C61 0.6(3) . . . . ?
B1 C59 C60 C61 -179.51(19) . . . . ?
C59 C60 C61 C62 -0.6(3) . . . . ?
C60 C61 C62 C63 0.3(3) . . . . ?
C61 C62 C63 C64 0.0(3) . . . . ?
C62 C63 C64 C59 0.1(3) . . . . ?
C60 C59 C64 C63 -0.4(3) . . . . ?
B1 C59 C64 C63 179.7(2) . . . . ?
C70 C65 C66 C67 0.8(3) . . . . ?
B1 C65 C66 C67 179.27(19) . . . . ?
C65 C66 C67 C68 0.2(3) . . . . ?
C66 C67 C68 C69 -1.7(4) . . . . ?
C67 C68 C69 C70 2.1(3) . . . . ?
C68 C69 C70 C65 -1.0(3) . . . . ?
C66 C65 C70 C69 -0.4(3) . . . . ?
B1 C65 C70 C69 -178.86(19) . . . . ?
C76 C71 C72 C73 -1.3(3) . . . . ?
B1 C71 C72 C73 173.41(18) . . . . ?
C71 C72 C73 C74 0.1(3) . . . . ?
C72 C73 C74 C75 1.3(3) . . . . ?
C73 C74 C75 C76 -1.3(3) . . . . ?
C74 C75 C76 C71 0.0(3) . . . . ?
C72 C71 C76 C75 1.3(3) . . . . ?
B1 C71 C76 C75 -173.38(17) . . . . ?
C82 C77 C78 C79 2.3(3) . . . . ?
B2 C77 C78 C79 -174.01(19) . . . . ?
C77 C78 C79 C80 -0.4(3) . . . . ?
C78 C79 C80 C81 -1.3(3) . . . . ?
C79 C80 C81 C82 0.9(3) . . . . ?
C80 C81 C82 C77 1.2(3) . . . . ?
C78 C77 C82 C81 -2.7(3) . . . . ?
B2 C77 C82 C81 173.53(18) . . . . ?
C88 C83 C84 C85 0.2(3) . . . . ?
B2 C83 C84 C85 174.68(18) . . . . ?
C83 C84 C85 C86 0.0(3) . . . . ?
C84 C85 C86 C87 -0.2(3) . . . . ?
C85 C86 C87 C88 0.2(3) . . . . ?
C84 C83 C88 C87 -0.3(3) . . . . ?
B2 C83 C88 C87 -174.65(19) . . . . ?
C86 C87 C88 C83 0.0(3) . . . . ?
C94 C89 C90 C91 -0.8(3) . . . . ?
B2 C89 C90 C91 175.17(18) . . . . ?
C89 C90 C91 C92 0.1(3) . . . . ?
C90 C91 C92 C93 0.3(3) . . . . ?
C91 C92 C93 C94 0.1(3) . . . . ?
C92 C93 C94 C89 -0.9(3) . . . . ?
C90 C89 C94 C93 1.2(3) . . . . ?
B2 C89 C94 C93 -174.68(18) . . . . ?
C100 C95 C96 C97 -0.5(3) . . . . ?
B2 C95 C96 C97 177.3(2) . . . . ?
C95 C96 C97 C98 -0.2(4) . . . . ?
C96 C97 C98 C99 0.6(4) . . . . ?
C97 C98 C99 C100 -0.2(3) . . . . ?
C98 C99 C100 C95 -0.6(3) . . . . ?
C96 C95 C100 C99 0.9(3) . . . . ?
B2 C95 C100 C99 -176.9(2) . . . . ?
C28 C27 N3 C29 178.18(17) . . . . ?
C28 C27 N3 P2 0.6(2) . . . . ?
C34 C29 N3 C27 -94.7(2) . . . . ?
C30 C29 N3 C27 82.3(2) . . . . ?
C34 C29 N3 P2 82.7(2) . . . . ?
C30 C29 N3 P2 -100.3(2) . . . . ?
C27 C28 N4 C41 178.01(17) . . . . ?
C27 C28 N4 P2 1.0(2) . . . . ?
C42 C41 N4 C28 -92.1(2) . . . . ?
C46 C41 N4 C28 88.3(2) . . . . ?
C42 C41 N4 P2 84.7(2) . . . . ?
C46 C41 N4 P2 -94.89(19) . . . . ?
C27 N3 P2 N4 0.01(14) . . . . ?
C29 N3 P2 N4 -177.54(16) . . . . ?
C28 N4 P2 N3 -0.56(14) . . . . ?
C41 N4 P2 N3 -177.54(15) . . . . ?
C72 C71 B1 C65 -80.3(2) . . . . ?
C76 C71 B1 C65 93.9(2) . . . . ?
C72 C71 B1 C53 40.5(2) . . . . ?
C76 C71 B1 C53 -145.28(17) . . . . ?
C72 C71 B1 C59 160.40(16) . . . . ?
C76 C71 B1 C59 -25.4(2) . . . . ?
C70 C65 B1 C71 -150.67(18) . . . . ?
C66 C65 B1 C71 31.0(2) . . . . ?
C70 C65 B1 C53 86.9(2) . . . . ?
C66 C65 B1 C53 -91.4(2) . . . . ?
C70 C65 B1 C59 -30.0(3) . . . . ?
C66 C65 B1 C59 151.66(18) . . . . ?
C58 C53 B1 C71 -149.95(18) . . . . ?
C54 C53 B1 C71 38.6(2) . . . . ?
C58 C53 B1 C65 -29.3(3) . . . . ?
C54 C53 B1 C65 159.23(18) . . . . ?
C58 C53 B1 C59 88.3(2) . . . . ?
C54 C53 B1 C59 -83.2(2) . . . . ?
C60 C59 B1 C71 -105.7(2) . . . . ?
C64 C59 B1 C71 74.2(2) . . . . ?
C60 C59 B1 C65 134.76(19) . . . . ?
C64 C59 B1 C65 -45.4(2) . . . . ?
C60 C59 B1 C53 16.8(3) . . . . ?
C64 C59 B1 C53 -163.37(18) . . . . ?
C96 C95 B2 C77 138.95(19) . . . . ?
C100 C95 B2 C77 -43.4(2) . . . . ?
C96 C95 B2 C89 -100.8(2) . . . . ?
C100 C95 B2 C89 76.9(2) . . . . ?
C96 C95 B2 C83 20.2(3) . . . . ?
C100 C95 B2 C83 -162.15(19) . . . . ?
C82 C77 B2 C95 146.16(18) . . . . ?
C78 C77 B2 C95 -37.9(2) . . . . ?
C82 C77 B2 C89 24.7(2) . . . . ?
C78 C77 B2 C89 -159.37(17) . . . . ?
C82 C77 B2 C83 -95.7(2) . . . . ?
C78 C77 B2 C83 80.2(2) . . . . ?
C90 C89 B2 C95 159.65(17) . . . . ?
C94 C89 B2 C95 -24.7(2) . . . . ?
C90 C89 B2 C77 -79.0(2) . . . . ?
C94 C89 B2 C77 96.7(2) . . . . ?
C90 C89 B2 C83 40.4(2) . . . . ?
C94 C89 B2 C83 -143.98(18) . . . . ?
C88 C83 B2 C95 85.0(2) . . . . ?
C84 C83 B2 C95 -89.0(2) . . . . ?
C88 C83 B2 C77 -34.8(2) . . . . ?
C84 C83 B2 C77 151.21(17) . . . . ?
C88 C83 B2 C89 -154.02(17) . . . . ?
C84 C83 B2 C89 32.0(2) . . . . ?
