#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:55:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178707 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/18/4081801.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_4081801
loop_
_publ_author_name
'Breunig, Jens Michael'
'Hübner, Alexander'
'Bolte, Michael'
'Wagner, Matthias'
'Lerner, Hans-Wolfram'
_publ_section_title
;
 Reactivity of Phosphaboradibenzofulvene toward Hydrogen, Acetonitrile,
 Benzophenone, and 2,3-Dimethylbutadiene
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6792
_journal_paper_doi               10.1021/om400553j
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C44 H58 B2 N2 P2'
_chemical_formula_sum            'C44 H58 B2 N2 P2'
_chemical_formula_weight         698.48
_chemical_name_systematic        ?
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.113(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   11.9846(11)
_cell_length_b                   20.522(2)
_cell_length_c                   25.216(2)
_cell_measurement_reflns_used    13180
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      3.23
_cell_volume                     6200.7(10)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Genix 3D multilayer optics'
_diffrn_radiation_source         'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_sigmaI/netI    0.1943
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            74652
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         3.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         11756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                5150
_reflns_number_total             11756
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om400553j_si_002.cif
_cod_data_source_block           wa1438
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4081801
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
B1 B 0.5305(4) 0.5060(3) 0.7217(3) 0.0368(15) Uani 1 1 d .
C1 C 0.4331(4) 0.5522(2) 0.6973(2) 0.0376(13) Uani 1 1 d .
C2 C 0.4218(4) 0.6070(2) 0.7311(2) 0.0358(13) Uani 1 1 d .
C3 C 0.3413(4) 0.6551(3) 0.7212(2) 0.0417(14) Uani 1 1 d .
H3 H 0.3335 0.6910 0.7447 0.050 Uiso 1 1 calc R
C4 C 0.2738(4) 0.6491(3) 0.6769(2) 0.0498(15) Uani 1 1 d .
H4 H 0.2187 0.6813 0.6697 0.060 Uiso 1 1 calc R
C5 C 0.2846(4) 0.5978(3) 0.6430(3) 0.0559(16) Uani 1 1 d .
H5 H 0.2371 0.5949 0.6125 0.067 Uiso 1 1 calc R
C6 C 0.3642(4) 0.5497(3) 0.6526(2) 0.0493(15) Uani 1 1 d .
H6 H 0.3714 0.5147 0.6283 0.059 Uiso 1 1 calc R
C11 C 0.5698(4) 0.5480(2) 0.7724(2) 0.0366(13) Uani 1 1 d .
C12 C 0.5025(4) 0.6043(2) 0.7758(2) 0.0340(12) Uani 1 1 d .
C13 C 0.5156(4) 0.6483(3) 0.8168(2) 0.0416(14) Uani 1 1 d .
H13 H 0.4693 0.6858 0.8182 0.050 Uiso 1 1 calc R
C14 C 0.5961(4) 0.6378(3) 0.8557(2) 0.0480(15) Uani 1 1 d .
H14 H 0.6057 0.6680 0.8840 0.058 Uiso 1 1 calc R
C15 C 0.6633(4) 0.5825(3) 0.8532(3) 0.0522(15) Uani 1 1 d .
H15 H 0.7186 0.5749 0.8799 0.063 Uiso 1 1 calc R
C16 C 0.6499(4) 0.5389(3) 0.8121(2) 0.0458(14) Uani 1 1 d .
H16 H 0.6968 0.5016 0.8109 0.055 Uiso 1 1 calc R
N1 N 0.4997(3) 0.43240(18) 0.73279(16) 0.0330(10) Uani 1 1 d .
C7 C 0.4249(4) 0.4086(2) 0.7637(2) 0.0377(13) Uani 1 1 d .
C8 C 0.3517(4) 0.4573(3) 0.7921(3) 0.0601(19) Uani 1 1 d .
H8A H 0.3986 0.4865 0.8137 0.090 Uiso 1 1 calc R
H8B H 0.2999 0.4340 0.8149 0.090 Uiso 1 1 calc R
H8C H 0.3092 0.4829 0.7658 0.090 Uiso 1 1 calc R
P1 P 0.41503(10) 0.31929(6) 0.77028(6) 0.0381(4) Uani 1 1 d .
C21 C 0.2603(4) 0.3049(3) 0.7549(2) 0.0459(15) Uani 1 1 d .
C22 C 0.2477(5) 0.2320(3) 0.7472(3) 0.073(2) Uani 1 1 d .
H22A H 0.2637 0.2097 0.7808 0.110 Uiso 1 1 calc R
H22B H 0.3002 0.2170 0.7204 0.110 Uiso 1 1 calc R
H22C H 0.1713 0.2221 0.7353 0.110 Uiso 1 1 calc R
C23 C 0.1734(4) 0.3257(4) 0.7953(3) 0.083(2) Uani 1 1 d .
H23A H 0.1883 0.3035 0.8291 0.125 Uiso 1 1 calc R
H23B H 0.0986 0.3140 0.7821 0.125 Uiso 1 1 calc R
H23C H 0.1776 0.3730 0.8007 0.125 Uiso 1 1 calc R
C24 C 0.2360(6) 0.3389(4) 0.7033(3) 0.090(2) Uani 1 1 d .
H24A H 0.2435 0.3861 0.7083 0.134 Uiso 1 1 calc R
H24B H 0.1598 0.3287 0.6912 0.134 Uiso 1 1 calc R
H24C H 0.2889 0.3242 0.6767 0.134 Uiso 1 1 calc R
C31 C 0.4490(4) 0.3089(3) 0.8435(2) 0.0450(14) Uani 1 1 d .
C32 C 0.5743(4) 0.3228(3) 0.8490(3) 0.0644(18) Uani 1 1 d .
H32A H 0.5885 0.3687 0.8407 0.097 Uiso 1 1 calc R
H32B H 0.6150 0.2950 0.8243 0.097 Uiso 1 1 calc R
H32C H 0.5996 0.3136 0.8854 0.097 Uiso 1 1 calc R
C33 C 0.4308(5) 0.2379(3) 0.8566(3) 0.072(2) Uani 1 1 d .
H33A H 0.3511 0.2276 0.8535 0.109 Uiso 1 1 calc R
H33B H 0.4571 0.2293 0.8930 0.109 Uiso 1 1 calc R
H33C H 0.4724 0.2107 0.8320 0.109 Uiso 1 1 calc R
C34 C 0.3918(5) 0.3520(4) 0.8847(3) 0.078(2) Uani 1 1 d .
H34A H 0.4035 0.3979 0.8759 0.118 Uiso 1 1 calc R
H34B H 0.4237 0.3429 0.9200 0.118 Uiso 1 1 calc R
H34C H 0.3116 0.3426 0.8844 0.118 Uiso 1 1 calc R
B2 B 0.5905(4) 0.4051(3) 0.6923(3) 0.0356(15) Uani 1 1 d .
C41 C 0.5477(4) 0.3655(2) 0.6410(2) 0.0391(14) Uani 1 1 d .
C42 C 0.6192(4) 0.3112(2) 0.6339(2) 0.0443(15) Uani 1 1 d .
C43 C 0.6048(5) 0.2695(3) 0.5905(3) 0.0541(17) Uani 1 1 d .
H43 H 0.6533 0.2334 0.5859 0.065 Uiso 1 1 calc R
C44 C 0.5193(6) 0.2814(3) 0.5543(3) 0.070(2) Uani 1 1 d .
H44 H 0.5092 0.2533 0.5247 0.084 Uiso 1 1 calc R
C45 C 0.4483(5) 0.3337(3) 0.5608(3) 0.0607(17) Uani 1 1 d .
H45 H 0.3899 0.3414 0.5355 0.073 Uiso 1 1 calc R
C46 C 0.4621(4) 0.3751(3) 0.6042(2) 0.0494(15) Uani 1 1 d .
H46 H 0.4119 0.4104 0.6086 0.059 Uiso 1 1 calc R
C51 C 0.6918(4) 0.3587(2) 0.7135(2) 0.0384(13) Uani 1 1 d .
C52 C 0.7038(4) 0.3074(2) 0.6769(2) 0.0419(14) Uani 1 1 d .
C53 C 0.7893(5) 0.2628(3) 0.6827(3) 0.0559(18) Uani 1 1 d .
H53 H 0.7981 0.2294 0.6570 0.067 Uiso 1 1 calc R
C54 C 0.8617(5) 0.2665(3) 0.7255(3) 0.0607(19) Uani 1 1 d .
H54 H 0.9192 0.2350 0.7298 0.073 Uiso 1 1 calc R
C55 C 0.8510(4) 0.3158(3) 0.7621(3) 0.0585(17) Uani 1 1 d .
H55 H 0.9018 0.3184 0.7914 0.070 Uiso 1 1 calc R
C56 C 0.7655(4) 0.3621(3) 0.7562(2) 0.0485(15) Uani 1 1 d .
H56 H 0.7584 0.3959 0.7817 0.058 Uiso 1 1 calc R
N2 N 0.6229(3) 0.47960(18) 0.68268(17) 0.0355(10) Uani 1 1 d .
C9 C 0.6922(4) 0.5123(2) 0.6549(2) 0.0398(13) Uani 1 1 d .
C10 C 0.6880(5) 0.5843(2) 0.6581(3) 0.062(2) Uani 1 1 d .
H10A H 0.6131 0.5994 0.6479 0.094 Uiso 1 1 calc R
H10B H 0.7427 0.6031 0.6341 0.094 Uiso 1 1 calc R
H10C H 0.7055 0.5981 0.6946 0.094 Uiso 1 1 calc R
P2 P 0.78786(10) 0.46484(6) 0.61149(6) 0.0369(3) Uani 1 1 d .
C61 C 0.9310(4) 0.4924(3) 0.6367(2) 0.0450(15) Uani 1 1 d .
C62 C 0.9490(5) 0.4528(4) 0.6876(3) 0.074(2) Uani 1 1 d .
H62A H 0.9347 0.4066 0.6803 0.111 Uiso 1 1 calc R
H62B H 0.8977 0.4681 0.7147 0.111 Uiso 1 1 calc R
H62C H 1.0262 0.4582 0.7005 0.111 Uiso 1 1 calc R
C63 C 1.0163(4) 0.4667(3) 0.5973(3) 0.075(2) Uani 1 1 d .
H63A H 1.0007 0.4208 0.5895 0.112 Uiso 1 1 calc R
H63B H 1.0916 0.4708 0.6128 0.112 Uiso 1 1 calc R
H63C H 1.0111 0.4921 0.5644 0.112 Uiso 1 1 calc R
C64 C 0.9537(5) 0.5633(3) 0.6490(3) 0.073(2) Uani 1 1 d .
H64A H 0.9428 0.5893 0.6167 0.110 Uiso 1 1 calc R
H64B H 1.0308 0.5682 0.6621 0.110 Uiso 1 1 calc R
H64C H 0.9024 0.5783 0.6762 0.110 Uiso 1 1 calc R
C71 C 0.7571(5) 0.5015(3) 0.5437(2) 0.0543(16) Uani 1 1 d .
C72 C 0.8071(5) 0.5678(3) 0.5288(3) 0.071(2) Uani 1 1 d .
H72A H 0.8887 0.5654 0.5312 0.106 Uiso 1 1 calc R
H72B H 0.7803 0.6012 0.5532 0.106 Uiso 1 1 calc R
H72C H 0.7840 0.5790 0.4924 0.106 Uiso 1 1 calc R
C73 C 0.6301(5) 0.5064(4) 0.5384(3) 0.097(3) Uani 1 1 d .
H73A H 0.6029 0.5392 0.5632 0.145 Uiso 1 1 calc R
H73B H 0.5967 0.4641 0.5465 0.145 Uiso 1 1 calc R
H73C H 0.6094 0.5192 0.5021 0.145 Uiso 1 1 calc R
C74 C 0.7974(7) 0.4507(3) 0.5047(3) 0.091(3) Uani 1 1 d .
H74A H 0.8789 0.4472 0.5075 0.136 Uiso 1 1 calc R
H74B H 0.7756 0.4636 0.4686 0.136 Uiso 1 1 calc R
H74C H 0.7638 0.4084 0.5130 0.136 Uiso 1 1 calc R
B1' B 0.9317(4) 0.0161(3) 0.5283(2) 0.0337(14) Uani 1 1 d .
C1' C 0.8007(4) 0.0330(2) 0.5164(2) 0.0380(13) Uani 1 1 d .
C2' C 0.7546(4) 0.0561(2) 0.5637(2) 0.0426(15) Uani 1 1 d .
C3' C 0.6435(5) 0.0774(3) 0.5639(3) 0.0569(18) Uani 1 1 d .
H3A H 0.6126 0.0946 0.5953 0.068 Uiso 1 1 calc R
C4' C 0.5798(5) 0.0733(3) 0.5185(3) 0.068(2) Uani 1 1 d .
H4A H 0.5043 0.0872 0.5190 0.081 Uiso 1 1 calc R
C5' C 0.6223(4) 0.0493(3) 0.4719(3) 0.0643(18) Uani 1 1 d .
H5A H 0.5766 0.0465 0.4407 0.077 Uiso 1 1 calc R
C6' C 0.7349(4) 0.0291(3) 0.4713(3) 0.0477(15) Uani 1 1 d .
H6A H 0.7653 0.0127 0.4395 0.057 Uiso 1 1 calc R
C11' C 0.9383(4) 0.0287(2) 0.5909(2) 0.0383(13) Uani 1 1 d .
C12' C 0.8355(4) 0.0549(2) 0.6080(2) 0.0429(14) Uani 1 1 d .
C13' C 0.8220(5) 0.0748(3) 0.6597(2) 0.0499(16) Uani 1 1 d .
H13A H 0.7534 0.0935 0.6702 0.060 Uiso 1 1 calc R
C14' C 0.9082(6) 0.0676(3) 0.6960(3) 0.0680(19) Uani 1 1 d .
H14A H 0.8991 0.0814 0.7317 0.082 Uiso 1 1 calc R
C15' C 1.0078(5) 0.0404(3) 0.6810(3) 0.0639(17) Uani 1 1 d .
H15A H 1.0664 0.0345 0.7064 0.077 Uiso 1 1 calc R
C16' C 1.0225(5) 0.0217(3) 0.6289(2) 0.0493(15) Uani 1 1 d .
H16A H 1.0920 0.0035 0.6190 0.059 Uiso 1 1 calc R
N1' N 1.0205(3) 0.05077(18) 0.49244(16) 0.0298(9) Uani 1 1 d .
C7' C 1.0446(4) 0.1099(2) 0.4822(2) 0.0362(12) Uani 1 1 d .
C8' C 1.1395(4) 0.1218(3) 0.4443(3) 0.0580(18) Uani 1 1 d .
H8A1 H 1.2095 0.1059 0.4603 0.087 Uiso 1 1 calc R
H8A2 H 1.1456 0.1685 0.4371 0.087 Uiso 1 1 calc R
H8A3 H 1.1245 0.0984 0.4110 0.087 Uiso 1 1 calc R
P1' P 0.95842(11) 0.17533(6) 0.51247(6) 0.0382(4) Uani 1 1 d .
C21' C 0.9067(4) 0.2216(3) 0.4522(2) 0.0472(15) Uani 1 1 d .
C22' C 0.9821(5) 0.2706(3) 0.4251(3) 0.077(2) Uani 1 1 d .
H22D H 1.0075 0.3033 0.4509 0.116 Uiso 1 1 calc R
H22E H 0.9405 0.2921 0.3962 0.116 Uiso 1 1 calc R
H22F H 1.0468 0.2479 0.4107 0.116 Uiso 1 1 calc R
C23' C 0.8685(5) 0.1711(3) 0.4114(3) 0.0683(18) Uani 1 1 d .
H23D H 0.8199 0.1392 0.4283 0.103 Uiso 1 1 calc R
H23E H 0.9338 0.1489 0.3971 0.103 Uiso 1 1 calc R
H23F H 0.8274 0.1929 0.3825 0.103 Uiso 1 1 calc R
C24' C 0.8008(6) 0.2574(4) 0.4699(3) 0.085(2) Uani 1 1 d .
H24D H 0.7511 0.2266 0.4874 0.128 Uiso 1 1 calc R
H24E H 0.7623 0.2761 0.4388 0.128 Uiso 1 1 calc R
H24F H 0.8216 0.2923 0.4947 0.128 Uiso 1 1 calc R
C31' C 1.0632(5) 0.2249(3) 0.5518(3) 0.0574(17) Uani 1 1 d .
C32' C 1.0034(7) 0.2859(3) 0.5709(4) 0.096(3) Uani 1 1 d .
H32D H 0.9327 0.2735 0.5870 0.144 Uiso 1 1 calc R
H32E H 0.9886 0.3150 0.5407 0.144 Uiso 1 1 calc R
H32F H 1.0505 0.3084 0.5972 0.144 Uiso 1 1 calc R
C33' C 1.1731(6) 0.2444(4) 0.5277(4) 0.112(3) Uani 1 1 d .
H33D H 1.2125 0.2053 0.5159 0.169 Uiso 1 1 calc R
H33E H 1.2191 0.2673 0.5543 0.169 Uiso 1 1 calc R
H33F H 1.1589 0.2732 0.4973 0.169 Uiso 1 1 calc R
C34' C 1.0871(7) 0.1819(4) 0.6005(3) 0.093(2) Uani 1 1 d .
H34D H 1.0166 0.1696 0.6168 0.140 Uiso 1 1 calc R
H34E H 1.1333 0.2061 0.6263 0.140 Uiso 1 1 calc R
H34F H 1.1269 0.1426 0.5896 0.140 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 B1 N2 87.2(3) . .
N1 B1 C11 116.0(5) . .
N2 B1 C11 118.6(4) . .
N1 B1 C1 117.3(4) . .
N2 B1 C1 118.0(5) . .
C11 B1 C1 100.8(4) . .
C6 C1 C2 117.2(5) . .
C6 C1 B1 134.6(5) . .
C2 C1 B1 108.1(5) . .
C3 C2 C1 121.6(5) . .
C3 C2 C12 127.1(5) . .
C1 C2 C12 111.3(4) . .
C4 C3 C2 118.4(5) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C5 C4 C3 121.2(5) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C4 C5 C6 120.8(6) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C1 C6 C5 120.7(5) . .
C1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C16 C11 C12 117.0(5) . .
C16 C11 B1 133.8(5) . .
C12 C11 B1 109.2(4) . .
C13 C12 C11 121.7(5) . .
C13 C12 C2 127.8(5) . .
C11 C12 C2 110.5(5) . .
C12 C13 C14 119.9(5) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C13 C14 C15 119.4(5) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C16 C15 C14 120.4(6) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C11 121.7(5) . .
C15 C16 H16 119.2 . .
C11 C16 H16 119.2 . .
C7 N1 B1 129.3(4) . .
C7 N1 B2 137.4(4) . .
B1 N1 B2 93.3(3) . .
N1 C7 C8 116.6(5) . .
N1 C7 P1 118.4(3) . .
C8 C7 P1 125.0(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 P1 C31 100.7(2) . .
C7 P1 C21 101.5(2) . .
C31 P1 C21 111.7(2) . .
C24 C21 C22 109.4(6) . .
C24 C21 C23 108.9(6) . .
C22 C21 C23 107.1(5) . .
C24 C21 P1 106.0(4) . .
C22 C21 P1 105.8(4) . .
C23 C21 P1 119.4(4) . .
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 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C33 C31 C32 107.8(5) . .
C33 C31 C34 109.8(5) . .
C32 C31 C34 106.4(5) . .
C33 C31 P1 107.0(4) . .
C32 C31 P1 105.0(4) . .
C34 C31 P1 120.3(4) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N2 B2 C41 116.0(5) . .
N2 B2 N1 86.2(3) . .
C41 B2 N1 118.6(4) . .
N2 B2 C51 115.4(4) . .
C41 B2 C51 101.2(4) . .
N1 B2 C51 120.4(5) . .
C46 C41 C42 117.9(5) . .
C46 C41 B2 133.7(5) . .
C42 C41 B2 108.4(5) . .
C43 C42 C41 120.9(6) . .
C43 C42 C52 128.1(5) . .
C41 C42 C52 111.0(5) . .
C44 C43 C42 119.2(6) . .
C44 C43 H43 120.4 . .
C42 C43 H43 120.4 . .
C45 C44 C43 120.7(6) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C44 C45 C46 120.2(6) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C41 C46 C45 121.0(6) . .
C41 C46 H46 119.5 . .
C45 C46 H46 119.5 . .
C56 C51 C52 118.4(5) . .
C56 C51 B2 133.6(5) . .
C52 C51 B2 107.9(5) . .
C53 C52 C51 120.8(6) . .
C53 C52 C42 127.8(6) . .
C51 C52 C42 111.4(4) . .
C54 C53 C52 120.2(6) . .
C54 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C53 C54 C55 120.2(6) . .
C53 C54 H54 119.9 . .
C55 C54 H54 119.9 . .
C54 C55 C56 120.3(6) . .
C54 C55 H55 119.9 . .
C56 C55 H55 119.9 . .
C51 C56 C55 120.2(6) . .
C51 C56 H56 119.9 . .
C55 C56 H56 119.9 . .
C9 N2 B1 128.7(4) . .
C9 N2 B2 138.0(4) . .
B1 N2 B2 93.3(3) . .
N2 C9 C10 117.8(4) . .
N2 C9 P2 117.2(4) . .
C10 C9 P2 125.0(4) . .
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 P2 C71 102.1(3) . .
C9 P2 C61 102.0(2) . .
C71 P2 C61 110.0(2) . .
C64 C61 C62 108.5(6) . .
C64 C61 C63 110.1(5) . .
C62 C61 C63 106.0(5) . .
C64 C61 P2 120.8(4) . .
C62 C61 P2 103.5(3) . .
C63 C61 P2 106.8(4) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C61 C64 H64A 109.5 . .
C61 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C61 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C74 C71 C73 108.6(6) . .
C74 C71 C72 108.7(5) . .
C73 C71 C72 108.2(5) . .
C74 C71 P2 104.6(5) . .
C73 C71 P2 106.3(4) . .
C72 C71 P2 120.1(5) . .
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 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C71 C74 H74A 109.5 . .
C71 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C71 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N1' B1' N1' 87.1(3) . 3_756
N1' B1' C11' 118.0(4) . .
N1' B1' C11' 117.1(4) 3_756 .
N1' B1' C1' 117.2(4) . .
N1' B1' C1' 118.6(4) 3_756 .
C11' B1' C1' 100.1(4) . .
C6' C1' C2' 119.5(4) . .
C6' C1' B1' 132.4(5) . .
C2' C1' B1' 108.0(5) . .
C3' C2' C1' 119.7(6) . .
C3' C2' C12' 128.2(5) . .
C1' C2' C12' 112.1(4) . .
C4' C3' C2' 119.6(6) . .
C4' C3' H3A 120.2 . .
C2' C3' H3A 120.2 . .
C3' C4' C5' 121.8(6) . .
C3' C4' H4A 119.1 . .
C5' C4' H4A 119.1 . .
C4' C5' C6' 118.8(6) . .
C4' C5' H5A 120.6 . .
C6' C5' H5A 120.6 . .
C1' C6' C5' 120.5(6) . .
C1' C6' H6A 119.8 . .
C5' C6' H6A 119.8 . .
C16' C11' C12' 116.9(5) . .
C16' C11' B1' 133.4(4) . .
C12' C11' B1' 109.6(5) . .
C13' C12' C11' 121.3(6) . .
C13' C12' C2' 128.9(5) . .
C11' C12' C2' 109.8(5) . .
C14' C13' C12' 119.8(5) . .
C14' C13' H13A 120.1 . .
C12' C13' H13A 120.1 . .
C13' C14' C15' 120.2(6) . .
C13' C14' H14A 119.9 . .
C15' C14' H14A 119.9 . .
C14' C15' C16' 120.2(6) . .
C14' C15' H15A 119.9 . .
C16' C15' H15A 119.9 . .
C15' C16' C11' 121.5(5) . .
C15' C16' H16A 119.2 . .
C11' C16' H16A 119.2 . .
C7' N1' B1' 134.7(4) . .
C7' N1' B1' 132.4(4) . 3_756
B1' N1' B1' 92.9(3) . 3_756
N1' C7' C8' 117.1(4) . .
N1' C7' P1' 118.2(3) . .
C8' C7' P1' 124.7(4) . .
C7' C8' H8A1 109.5 . .
C7' C8' H8A2 109.5 . .
H8A1 C8' H8A2 109.5 . .
C7' C8' H8A3 109.5 . .
H8A1 C8' H8A3 109.5 . .
H8A2 C8' H8A3 109.5 . .
C7' P1' C31' 103.7(2) . .
C7' P1' C21' 102.0(2) . .
C31' P1' C21' 110.9(3) . .
C22' C21' C23' 108.5(6) . .
C22' C21' C24' 108.3(5) . .
C23' C21' C24' 106.4(5) . .
C22' C21' P1' 120.4(4) . .
C23' C21' P1' 107.0(4) . .
C24' C21' P1' 105.5(4) . .
C21' C22' H22D 109.5 . .
C21' C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C21' C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
C21' C23' H23D 109.5 . .
C21' C23' H23E 109.5 . .
H23D C23' H23E 109.5 . .
C21' C23' H23F 109.5 . .
H23D C23' H23F 109.5 . .
H23E C23' H23F 109.5 . .
C21' C24' H24D 109.5 . .
C21' C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
C21' C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
C33' C31' C32' 109.1(6) . .
C33' C31' C34' 108.8(6) . .
C32' C31' C34' 107.5(6) . .
C33' C31' P1' 120.5(5) . .
C32' C31' P1' 107.3(5) . .
C34' C31' P1' 102.9(4) . .
C31' C32' H32D 109.5 . .
C31' C32' H32E 109.5 . .
H32D C32' H32E 109.5 . .
C31' C32' H32F 109.5 . .
H32D C32' H32F 109.5 . .
H32E C32' H32F 109.5 . .
C31' C33' H33D 109.5 . .
C31' C33' H33E 109.5 . .
H33D C33' H33E 109.5 . .
C31' C33' H33F 109.5 . .
H33D C33' H33F 109.5 . .
H33E C33' H33F 109.5 . .
C31' C34' H34D 109.5 . .
C31' C34' H34E 109.5 . .
H34D C34' H34E 109.5 . .
C31' C34' H34F 109.5 . .
H34D C34' H34F 109.5 . .
H34E C34' H34F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N1 1.581(7) .
B1 N2 1.591(6) .
B1 C11 1.605(8) .
B1 C1 1.617(8) .
C1 C6 1.384(8) .
C1 C2 1.419(7) .
C2 C3 1.399(7) .
C2 C12 1.472(7) .
C3 C4 1.373(8) .
C3 H3 0.9500 .
C4 C5 1.363(8) .
C4 H4 0.9500 .
C5 C6 1.391(7) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C11 C16 1.386(7) .
C11 C12 1.413(6) .
C12 C13 1.379(7) .
C13 C14 1.379(8) .
C13 H13 0.9500 .
C14 C15 1.394(7) .
C14 H14 0.9500 .
C15 C16 1.375(8) .
C15 H15 0.9500 .
C16 H16 0.9500 .
N1 C7 1.296(6) .
N1 B2 1.608(6) .
C7 C8 1.518(6) .
C7 P1 1.844(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
P1 C31 1.895(6) .
P1 C21 1.911(5) .
C21 C24 1.499(9) .
C21 C22 1.516(8) .
C21 C23 1.533(7) .
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 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C31 C33 1.511(8) .
C31 C32 1.532(7) .
C31 C34 1.535(8) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
B2 N2 1.596(6) .
B2 C41 1.603(8) .
B2 C51 1.625(8) .
C41 C46 1.385(8) .
C41 C42 1.420(7) .
C42 C43 1.398(8) .
C42 C52 1.471(8) .
C43 C44 1.380(9) .
C43 H43 0.9500 .
C44 C45 1.380(9) .
C44 H44 0.9500 .
C45 C46 1.393(8) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C51 C56 1.382(8) .
C51 C52 1.410(7) .
C52 C53 1.380(7) .
C53 C54 1.373(9) .
C53 H53 0.9500 .
C54 C55 1.377(9) .
C54 H54 0.9500 .
C55 C56 1.404(7) .
C55 H55 0.9500 .
C56 H56 0.9500 .
N2 C9 1.287(6) .
C9 C10 1.482(7) .
C9 P2 1.872(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
P2 C71 1.898(7) .
P2 C61 1.904(6) .
C61 C64 1.511(8) .
C61 C62 1.532(9) .
C61 C63 1.533(7) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C71 C74 1.517(9) .
C71 C73 1.529(8) .
C71 C72 1.536(8) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
B1' N1' 1.579(6) .
B1' N1' 1.580(6) 3_756
B1' C11' 1.600(8) .
B1' C1' 1.629(7) .
C1' C6' 1.375(8) .
C1' C2' 1.406(7) .
C2' C3' 1.402(7) .
C2' C12' 1.465(8) .
C3' C4' 1.365(9) .
C3' H3A 0.9500 .
C4' C5' 1.380(9) .
C4' H4A 0.9500 .
C5' C6' 1.412(7) .
C5' H5A 0.9500 .
C6' H6A 0.9500 .
C11' C16' 1.387(8) .
C11' C12' 1.419(6) .
C12' C13' 1.379(8) .
C13' C14' 1.375(9) .
C13' H13A 0.9500 .
C14' C15' 1.377(8) .
C14' H14A 0.9500 .
C15' C16' 1.382(8) .
C15' H15A 0.9500 .
C16' H16A 0.9500 .
N1' C7' 1.275(6) .
N1' B1' 1.580(6) 3_756
C7' C8' 1.518(6) .
C7' P1' 1.867(5) .
C8' H8A1 0.9800 .
C8' H8A2 0.9800 .
C8' H8A3 0.9800 .
P1' C31' 1.883(6) .
P1' C21' 1.886(6) .
C21' C22' 1.524(8) .
C21' C23' 1.524(8) .
C21' C24' 1.541(7) .
C22' H22D 0.9800 .
C22' H22E 0.9800 .
C22' H22F 0.9800 .
C23' H23D 0.9800 .
C23' H23E 0.9800 .
C23' H23F 0.9800 .
C24' H24D 0.9800 .
C24' H24E 0.9800 .
C24' H24F 0.9800 .
C31' C33' 1.516(9) .
C31' C32' 1.524(9) .
C31' C34' 1.536(9) .
C32' H32D 0.9800 .
C32' H32E 0.9800 .
C32' H32F 0.9800 .
C33' H33D 0.9800 .
C33' H33E 0.9800 .
C33' H33F 0.9800 .
C34' H34D 0.9800 .
C34' H34E 0.9800 .
C34' H34F 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_4
N1 B1 C1 C6 -56.1(8) . .
N2 B1 C1 C6 46.2(8) . .
C11 B1 C1 C6 177.0(5) . .
N1 B1 C1 C2 124.8(5) . .
N2 B1 C1 C2 -132.9(4) . .
C11 B1 C1 C2 -2.1(5) . .
C6 C1 C2 C3 2.7(7) . .
B1 C1 C2 C3 -178.0(4) . .
C6 C1 C2 C12 -178.1(4) . .
B1 C1 C2 C12 1.2(5) . .
C1 C2 C3 C4 -1.4(7) . .
C12 C2 C3 C4 179.5(5) . .
C2 C3 C4 C5 -0.1(8) . .
C3 C4 C5 C6 0.3(9) . .
C2 C1 C6 C5 -2.5(7) . .
B1 C1 C6 C5 178.5(5) . .
C4 C5 C6 C1 1.1(8) . .
N1 B1 C11 C16 52.3(7) . .
N2 B1 C11 C16 -49.6(8) . .
C1 B1 C11 C16 180.0(5) . .
N1 B1 C11 C12 -125.4(4) . .
N2 B1 C11 C12 132.8(4) . .
C1 B1 C11 C12 2.4(5) . .
C16 C11 C12 C13 -0.2(7) . .
B1 C11 C12 C13 177.9(4) . .
C16 C11 C12 C2 -179.9(4) . .
B1 C11 C12 C2 -1.9(5) . .
C3 C2 C12 C13 -0.2(8) . .
C1 C2 C12 C13 -179.3(4) . .
C3 C2 C12 C11 179.6(4) . .
C1 C2 C12 C11 0.4(5) . .
C11 C12 C13 C14 0.1(7) . .
C2 C12 C13 C14 179.8(5) . .
C12 C13 C14 C15 -0.2(8) . .
C13 C14 C15 C16 0.3(8) . .
C14 C15 C16 C11 -0.4(8) . .
C12 C11 C16 C15 0.3(7) . .
B1 C11 C16 C15 -177.2(5) . .
N2 B1 N1 C7 179.6(5) . .
C11 B1 N1 C7 58.9(7) . .
C1 B1 N1 C7 -60.1(8) . .
N2 B1 N1 B2 -1.4(4) . .
C11 B1 N1 B2 -122.1(4) . .
C1 B1 N1 B2 118.9(5) . .
B1 N1 C7 C8 3.0(8) . .
B2 N1 C7 C8 -175.6(6) . .
B1 N1 C7 P1 -176.9(4) . .
B2 N1 C7 P1 4.6(9) . .
N1 C7 P1 C31 117.8(4) . .
C8 C7 P1 C31 -62.1(5) . .
N1 C7 P1 C21 -127.2(4) . .
C8 C7 P1 C21 52.9(6) . .
C7 P1 C21 C24 51.7(5) . .
C31 P1 C21 C24 158.3(4) . .
C7 P1 C21 C22 167.8(4) . .
C31 P1 C21 C22 -85.6(5) . .
C7 P1 C21 C23 -71.6(5) . .
C31 P1 C21 C23 35.0(6) . .
C7 P1 C31 C33 173.4(3) . .
C21 P1 C31 C33 66.3(4) . .
C7 P1 C31 C32 -72.3(4) . .
C21 P1 C31 C32 -179.3(4) . .
C7 P1 C31 C34 47.3(5) . .
C21 P1 C31 C34 -59.8(5) . .
C7 N1 B2 N2 -179.7(6) . .
B1 N1 B2 N2 1.4(4) . .
C7 N1 B2 C41 62.7(8) . .
B1 N1 B2 C41 -116.2(5) . .
C7 N1 B2 C51 -62.4(8) . .
B1 N1 B2 C51 118.7(5) . .
N2 B2 C41 C46 -56.2(7) . .
N1 B2 C41 C46 44.2(8) . .
C51 B2 C41 C46 178.1(5) . .
N2 B2 C41 C42 121.5(4) . .
N1 B2 C41 C42 -138.1(4) . .
C51 B2 C41 C42 -4.2(5) . .
C46 C41 C42 C43 1.2(7) . .
B2 C41 C42 C43 -176.9(4) . .
C46 C41 C42 C52 -178.9(4) . .
B2 C41 C42 C52 3.0(5) . .
C41 C42 C43 C44 -0.4(8) . .
C52 C42 C43 C44 179.8(5) . .
C42 C43 C44 C45 -0.2(9) . .
C43 C44 C45 C46 -0.2(9) . .
C42 C41 C46 C45 -1.6(7) . .
B2 C41 C46 C45 175.9(5) . .
C44 C45 C46 C41 1.1(8) . .
N2 B2 C51 C56 54.6(7) . .
C41 B2 C51 C56 -179.4(5) . .
N1 B2 C51 C56 -46.5(7) . .
N2 B2 C51 C52 -122.0(5) . .
C41 B2 C51 C52 4.0(5) . .
N1 B2 C51 C52 136.9(4) . .
C56 C51 C52 C53 -2.0(7) . .
B2 C51 C52 C53 175.2(4) . .
C56 C51 C52 C42 -179.8(4) . .
B2 C51 C52 C42 -2.6(5) . .
C43 C42 C52 C53 2.0(8) . .
C41 C42 C52 C53 -177.9(5) . .
C43 C42 C52 C51 179.6(5) . .
C41 C42 C52 C51 -0.3(5) . .
C51 C52 C53 C54 2.4(8) . .
C42 C52 C53 C54 179.8(5) . .
C52 C53 C54 C55 -1.7(8) . .
C53 C54 C55 C56 0.7(8) . .
C52 C51 C56 C55 1.0(7) . .
B2 C51 C56 C55 -175.4(5) . .
C54 C55 C56 C51 -0.3(8) . .
N1 B1 N2 C9 -179.8(5) . .
C11 B1 N2 C9 -61.5(8) . .
C1 B1 N2 C9 60.6(8) . .
N1 B1 N2 B2 1.4(4) . .
C11 B1 N2 B2 119.6(5) . .
C1 B1 N2 B2 -118.2(5) . .
C41 B2 N2 C9 -60.0(8) . .
N1 B2 N2 C9 180.0(6) . .
C51 B2 N2 C9 58.0(9) . .
C41 B2 N2 B1 118.7(4) . .
N1 B2 N2 B1 -1.4(4) . .
C51 B2 N2 B1 -123.3(5) . .
B1 N2 C9 C10 -0.4(9) . .
B2 N2 C9 C10 177.9(6) . .
B1 N2 C9 P2 -178.5(4) . .
B2 N2 C9 P2 -0.2(9) . .
N2 C9 P2 C71 124.0(5) . .
C10 C9 P2 C71 -53.9(6) . .
N2 C9 P2 C61 -122.3(5) . .
C10 C9 P2 C61 59.8(6) . .
C9 P2 C61 C64 -42.7(5) . .
C71 P2 C61 C64 65.1(5) . .
C9 P2 C61 C62 78.8(4) . .
C71 P2 C61 C62 -173.4(4) . .
C9 P2 C61 C63 -169.5(4) . .
C71 P2 C61 C63 -61.7(5) . .
C9 P2 C71 C74 -159.9(4) . .
C61 P2 C71 C74 92.4(4) . .
C9 P2 C71 C73 -45.1(5) . .
C61 P2 C71 C73 -152.8(5) . .
C9 P2 C71 C72 77.9(5) . .
C61 P2 C71 C72 -29.8(5) . .
N1' B1' C1' C6' 55.4(8) . .
N1' B1' C1' C6' -47.1(8) 3_756 .
C11' B1' C1' C6' -175.7(5) . .
N1' B1' C1' C2' -124.0(5) . .
N1' B1' C1' C2' 133.6(4) 3_756 .
C11' B1' C1' C2' 5.0(5) . .
C6' C1' C2' C3' -2.7(7) . .
B1' C1' C2' C3' 176.8(4) . .
C6' C1' C2' C12' 178.2(5) . .
B1' C1' C2' C12' -2.4(5) . .
C1' C2' C3' C4' 2.4(8) . .
C12' C2' C3' C4' -178.6(5) . .
C2' C3' C4' C5' -0.9(10) . .
C3' C4' C5' C6' -0.5(10) . .
C2' C1' C6' C5' 1.3(8) . .
B1' C1' C6' C5' -177.9(5) . .
C4' C5' C6' C1' 0.2(9) . .
N1' B1' C11' C16' -54.7(8) . .
N1' B1' C11' C16' 47.3(7) 3_756 .
C1' B1' C11' C16' 176.9(5) . .
N1' B1' C11' C12' 122.3(4) . .
N1' B1' C11' C12' -135.7(4) 3_756 .
C1' B1' C11' C12' -6.1(5) . .
C16' C11' C12' C13' 2.5(7) . .
B1' C11' C12' C13' -175.1(4) . .
C16' C11' C12' C2' -177.2(4) . .
B1' C11' C12' C2' 5.2(5) . .
C3' C2' C12' C13' -0.5(9) . .
C1' C2' C12' C13' 178.5(5) . .
C3' C2' C12' C11' 179.2(5) . .
C1' C2' C12' C11' -1.7(6) . .
C11' C12' C13' C14' -1.9(8) . .
C2' C12' C13' C14' 177.8(5) . .
C12' C13' C14' C15' -0.1(9) . .
C13' C14' C15' C16' 1.5(10) . .
C14' C15' C16' C11' -0.9(9) . .
C12' C11' C16' C15' -1.1(8) . .
B1' C11' C16' C15' 175.8(5) . .
N1' B1' N1' C7' 178.3(7) 3_756 .
C11' B1' N1' C7' -62.4(8) . .
C1' B1' N1' C7' 57.4(8) . .
N1' B1' N1' B1' 0.0 3_756 3_756
C11' B1' N1' B1' 119.3(5) . 3_756
C1' B1' N1' B1' -120.9(6) . 3_756
B1' N1' C7' C8' 179.9(5) . .
B1' N1' C7' C8' -2.4(9) 3_756 .
B1' N1' C7' P1' -2.2(8) . .
B1' N1' C7' P1' 175.5(4) 3_756 .
N1' C7' P1' C31' 121.5(5) . .
C8' C7' P1' C31' -60.8(6) . .
N1' C7' P1' C21' -123.2(4) . .
C8' C7' P1' C21' 54.5(5) . .
C7' P1' C21' C22' -79.7(5) . .
C31' P1' C21' C22' 30.2(6) . .
C7' P1' C21' C23' 44.7(4) . .
C31' P1' C21' C23' 154.6(4) . .
C7' P1' C21' C24' 157.7(4) . .
C31' P1' C21' C24' -92.4(5) . .
C7' P1' C31' C33' 45.5(6) . .
C21' P1' C31' C33' -63.3(6) . .
C7' P1' C31' C32' 171.1(5) . .
C21' P1' C31' C32' 62.3(5) . .
C7' P1' C31' C34' -75.6(5) . .
C21' P1' C31' C34' 175.6(4) . .
