#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:39:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179071 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303398.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_4303398
loop_
_publ_author_name
'Jian Zhang'
'Fangrui Zheng'
'Hoi-Shan Chan'
'Zuowei Xie'
_publ_section_title
;
Reaction of a 14-Vertex Carborane with Nucleophiles: Formation
of nido-C2B12, nido-C2B11, and closo-CB11 Carborane Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9786
_journal_page_last               9791
_journal_paper_doi               10.1021/ic901335w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C43 H54 B12 N2 P2'
_chemical_formula_weight         790.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 112.6820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.3618(9)
_cell_length_b                   9.2408(4)
_cell_length_c                   23.6618(9)
_cell_measurement_temperature    296(2)
_cell_volume                     4511.3(3)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56691
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.754377
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         21390
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+0.4960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                17950
_reflns_number_total             21390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901335w_si_001_4.cif
_cod_data_source_block           '[PPN][3c]'
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1' N 0.93281(12) 0.4240(3) 0.05121(11) 0.0575(6) Uani 1 1 d . . .
N2' N 0.37137(9) 0.6511(2) 0.12797(8) 0.0383(4) Uani 1 1 d . . .
N2 N 0.09706(9) 1.1285(2) 0.36304(8) 0.0418(4) Uani 1 1 d . . .
N1 N 0.33422(14) 0.5022(3) 0.70825(11) 0.0681(7) Uani 1 1 d . . .
P1 P 0.06795(3) 1.19301(7) 0.40884(2) 0.03777(13) Uani 1 1 d . . .
P2 P 0.13254(2) 1.16701(6) 0.31856(2) 0.03278(11) Uani 1 1 d . . .
P1' P 0.43020(3) 0.71638(6) 0.11522(2) 0.03445(12) Uani 1 1 d . . .
P2' P 0.31951(2) 0.68093(6) 0.15657(2) 0.03091(11) Uani 1 1 d . . .
C21' C 0.43863(11) 0.9104(3) 0.12274(10) 0.0383(5) Uani 1 1 d . . .
C22' C 0.48772(12) 0.9737(3) 0.17257(10) 0.0452(5) Uani 1 1 d . . .
H22A H 0.5184 0.9160 0.2016 0.054 Uiso 1 1 calc R . .
C23' C 0.49071(13) 1.1229(3) 0.17877(12) 0.0517(6) Uani 1 1 d . . .
H23A H 0.5236 1.1654 0.2119 0.062 Uiso 1 1 calc R . .
C24' C 0.44544(14) 1.2078(3) 0.13623(12) 0.0581(7) Uani 1 1 d . . .
H24A H 0.4476 1.3079 0.1405 0.070 Uiso 1 1 calc R . .
C25' C 0.39649(15) 1.1456(3) 0.08686(13) 0.0607(7) Uani 1 1 d . . .
H25A H 0.3658 1.2041 0.0581 0.073 Uiso 1 1 calc R . .
C26' C 0.39283(12) 0.9976(3) 0.08000(11) 0.0494(6) Uani 1 1 d . . .
H26A H 0.3597 0.9561 0.0468 0.059 Uiso 1 1 calc R . .
C27' C 0.42162(11) 0.6668(3) 0.03884(9) 0.0427(5) Uani 1 1 d . . .
C28' C 0.44676(15) 0.7514(4) 0.00487(12) 0.0662(8) Uani 1 1 d . . .
H28A H 0.4652 0.8409 0.0196 0.079 Uiso 1 1 calc R . .
C29' C 0.44417(18) 0.7013(5) -0.05145(14) 0.0866(12) Uani 1 1 d . . .
H29A H 0.4612 0.7575 -0.0743 0.104 Uiso 1 1 calc R . .
C30' C 0.41697(19) 0.5705(5) -0.07353(14) 0.0825(12) Uani 1 1 d . . .
H30A H 0.4157 0.5382 -0.1112 0.099 Uiso 1 1 calc R . .
C31' C 0.39177(17) 0.4871(4) -0.04109(13) 0.0735(9) Uani 1 1 d . . .
H31A H 0.3732 0.3982 -0.0567 0.088 Uiso 1 1 calc R . .
C32' C 0.39363(14) 0.5344(3) 0.01618(12) 0.0553(7) Uani 1 1 d . . .
H32A H 0.3763 0.4774 0.0385 0.066 Uiso 1 1 calc R . .
C33' C 0.50509(11) 0.6342(3) 0.16557(10) 0.0404(5) Uani 1 1 d . . .
C34' C 0.55164(14) 0.5890(4) 0.14500(14) 0.0704(9) Uani 1 1 d . . .
H34A H 0.5460 0.6034 0.1044 0.084 Uiso 1 1 calc R . .
C35' C 0.60738(17) 0.5213(5) 0.18539(19) 0.0935(13) Uani 1 1 d . . .
H35A H 0.6392 0.4917 0.1717 0.112 Uiso 1 1 calc R . .
C36' C 0.61567(16) 0.4983(4) 0.24452(18) 0.0817(10) Uani 1 1 d . . .
H36A H 0.6527 0.4510 0.2707 0.098 Uiso 1 1 calc R . .
C37' C 0.57031(15) 0.5435(4) 0.26608(14) 0.0674(8) Uani 1 1 d . . .
H37A H 0.5769 0.5294 0.3070 0.081 Uiso 1 1 calc R . .
C38' C 0.51472(12) 0.6103(3) 0.22681(11) 0.0523(6) Uani 1 1 d . . .
H38A H 0.4833 0.6396 0.2412 0.063 Uiso 1 1 calc R . .
C39' C 0.30165(11) 0.8691(2) 0.16151(9) 0.0358(4) Uani 1 1 d . . .
C40' C 0.34498(13) 0.9533(3) 0.20752(11) 0.0490(6) Uani 1 1 d . . .
H40A H 0.3814 0.9110 0.2371 0.059 Uiso 1 1 calc R . .
C41' C 0.33415(17) 1.1005(3) 0.20950(14) 0.0647(8) Uani 1 1 d . . .
H41A H 0.3632 1.1568 0.2406 0.078 Uiso 1 1 calc R . .
C42' C 0.28084(17) 1.1632(3) 0.16585(15) 0.0693(8) Uani 1 1 d . . .
H42A H 0.2737 1.2619 0.1677 0.083 Uiso 1 1 calc R . .
C43' C 0.23799(16) 1.0821(3) 0.11961(15) 0.0661(8) Uani 1 1 d . . .
H43A H 0.2021 1.1260 0.0901 0.079 Uiso 1 1 calc R . .
C44' C 0.24786(13) 0.9330(3) 0.11646(11) 0.0486(6) Uani 1 1 d . . .
H44A H 0.2190 0.8777 0.0848 0.058 Uiso 1 1 calc R . .
C45' C 0.24597(10) 0.5879(2) 0.11078(9) 0.0358(4) Uani 1 1 d . . .
C46' C 0.23579(14) 0.5439(4) 0.05215(11) 0.0570(7) Uani 1 1 d . . .
H46A H 0.2660 0.5663 0.0354 0.068 Uiso 1 1 calc R . .
C47' C 0.18044(16) 0.4660(4) 0.01802(13) 0.0716(9) Uani 1 1 d . . .
H47A H 0.1736 0.4368 -0.0216 0.086 Uiso 1 1 calc R . .
C48' C 0.13629(14) 0.4325(4) 0.04241(15) 0.0659(8) Uani 1 1 d . . .
H48A H 0.0994 0.3801 0.0194 0.079 Uiso 1 1 calc R . .
C49' C 0.14565(14) 0.4749(4) 0.10027(14) 0.0675(8) Uani 1 1 d . . .
H49A H 0.1150 0.4516 0.1165 0.081 Uiso 1 1 calc R . .
C50' C 0.20030(12) 0.5523(4) 0.13516(12) 0.0563(7) Uani 1 1 d . . .
H50A H 0.2065 0.5806 0.1748 0.068 Uiso 1 1 calc R . .
C51' C 0.34450(10) 0.6053(2) 0.23228(9) 0.0351(4) Uani 1 1 d . . .
C52' C 0.32457(12) 0.6622(3) 0.27679(10) 0.0489(6) Uani 1 1 d . . .
H52A H 0.2975 0.7425 0.2682 0.059 Uiso 1 1 calc R . .
C53' C 0.34575(17) 0.5970(4) 0.33434(12) 0.0649(8) Uani 1 1 d . . .
H53A H 0.3327 0.6345 0.3642 0.078 Uiso 1 1 calc R . .
C54' C 0.38541(16) 0.4790(4) 0.34732(12) 0.0663(9) Uani 1 1 d . . .
H54A H 0.3996 0.4373 0.3861 0.080 Uiso 1 1 calc R . .
C55' C 0.40452(14) 0.4212(3) 0.30337(12) 0.0580(7) Uani 1 1 d . . .
H55A H 0.4316 0.3408 0.3124 0.070 Uiso 1 1 calc R . .
C56' C 0.38337(12) 0.4831(3) 0.24558(11) 0.0455(5) Uani 1 1 d . . .
H56A H 0.3953 0.4422 0.2156 0.055 Uiso 1 1 calc R . .
C21 C -0.01493(11) 1.1321(3) 0.38646(10) 0.0435(5) Uani 1 1 d . . .
C22 C -0.03267(13) 1.0003(3) 0.35675(13) 0.0548(6) Uani 1 1 d . . .
H22B H -0.0033 0.9489 0.3455 0.066 Uiso 1 1 calc R . .
C23 C -0.09428(15) 0.9448(4) 0.34377(16) 0.0693(8) Uani 1 1 d . . .
H23B H -0.1060 0.8564 0.3238 0.083 Uiso 1 1 calc R . .
C24 C -0.13799(15) 1.0199(4) 0.36032(16) 0.0716(9) Uani 1 1 d . . .
H24B H -0.1788 0.9815 0.3526 0.086 Uiso 1 1 calc R . .
C25 C -0.12092(14) 1.1518(4) 0.38827(14) 0.0695(9) Uani 1 1 d . . .
H25B H -0.1509 1.2038 0.3985 0.083 Uiso 1 1 calc R . .
C26 C -0.05975(12) 1.2090(4) 0.40158(12) 0.0560(7) Uani 1 1 d . . .
H26B H -0.0489 1.2988 0.4206 0.067 Uiso 1 1 calc R . .
C27 C 0.06881(11) 1.3868(3) 0.41335(10) 0.0405(5) Uani 1 1 d . . .
C28 C 0.11453(13) 1.4597(3) 0.46275(11) 0.0504(6) Uani 1 1 d . . .
H28B H 0.1423 1.4077 0.4963 0.060 Uiso 1 1 calc R . .
C29 C 0.11882(15) 1.6086(3) 0.46217(14) 0.0627(7) Uani 1 1 d . . .
H29B H 0.1503 1.6562 0.4948 0.075 Uiso 1 1 calc R . .
C30 C 0.07685(14) 1.6869(3) 0.41364(14) 0.0643(7) Uani 1 1 d . . .
H30B H 0.0795 1.7873 0.4137 0.077 Uiso 1 1 calc R . .
C31 C 0.03076(14) 1.6160(3) 0.36485(14) 0.0610(7) Uani 1 1 d . . .
H31B H 0.0020 1.6692 0.3323 0.073 Uiso 1 1 calc R . .
C32 C 0.02696(12) 1.4668(3) 0.36397(11) 0.0471(6) Uani 1 1 d . . .
H32B H -0.0035 1.4197 0.3305 0.057 Uiso 1 1 calc R . .
C33 C 0.11145(12) 1.1258(3) 0.48538(10) 0.0435(5) Uani 1 1 d . . .
C34 C 0.08301(15) 1.1262(4) 0.52864(12) 0.0632(8) Uani 1 1 d . . .
H34B H 0.0403 1.1564 0.5174 0.076 Uiso 1 1 calc R . .
C35 C 0.11801(17) 1.0820(4) 0.58762(13) 0.0721(9) Uani 1 1 d . . .
H35B H 0.0990 1.0840 0.6163 0.087 Uiso 1 1 calc R . .
C36 C 0.18091(17) 1.0350(4) 0.60486(13) 0.0750(9) Uani 1 1 d . . .
H36B H 0.2042 1.0059 0.6450 0.090 Uiso 1 1 calc R . .
C37 C 0.20932(16) 1.0309(5) 0.56266(15) 0.0861(12) Uani 1 1 d . . .
H37B H 0.2514 0.9966 0.5739 0.103 Uiso 1 1 calc R . .
C38 C 0.17472(13) 1.0785(4) 0.50287(12) 0.0657(9) Uani 1 1 d . . .
H38B H 0.1943 1.0784 0.4746 0.079 Uiso 1 1 calc R . .
C39 C 0.09268(11) 1.0730(2) 0.24712(10) 0.0379(5) Uani 1 1 d . . .
C40 C 0.12525(13) 1.0391(3) 0.20947(11) 0.0544(6) Uani 1 1 d . . .
H40B H 0.1684 1.0661 0.2207 0.065 Uiso 1 1 calc R . .
C41 C 0.09378(17) 0.9652(4) 0.15536(13) 0.0672(8) Uani 1 1 d . . .
H41B H 0.1162 0.9417 0.1307 0.081 Uiso 1 1 calc R . .
C42 C 0.03092(17) 0.9265(4) 0.13761(13) 0.0697(8) Uani 1 1 d . . .
H42B H 0.0103 0.8777 0.1008 0.084 Uiso 1 1 calc R . .
C43 C -0.00242(15) 0.9591(4) 0.17383(14) 0.0717(9) Uani 1 1 d . . .
H43B H -0.0456 0.9318 0.1618 0.086 Uiso 1 1 calc R . .
C44 C 0.02831(13) 1.0333(4) 0.22871(12) 0.0578(7) Uani 1 1 d . . .
H44B H 0.0055 1.0563 0.2531 0.069 Uiso 1 1 calc R . .
C45 C 0.13495(10) 1.3556(2) 0.30118(10) 0.0351(4) Uani 1 1 d . . .
C46 C 0.09402(12) 1.4128(3) 0.24505(11) 0.0465(6) Uani 1 1 d . . .
H46B H 0.0657 1.3528 0.2151 0.056 Uiso 1 1 calc R . .
C47 C 0.09586(15) 1.5596(3) 0.23421(13) 0.0612(7) Uani 1 1 d . . .
H47B H 0.0689 1.5980 0.1967 0.073 Uiso 1 1 calc R . .
C48 C 0.13701(15) 1.6484(3) 0.27812(15) 0.0643(8) Uani 1 1 d . . .
H48B H 0.1379 1.7469 0.2703 0.077 Uiso 1 1 calc R . .
C49 C 0.17756(14) 1.5930(3) 0.33449(14) 0.0576(7) Uani 1 1 d . . .
H49B H 0.2053 1.6539 0.3645 0.069 Uiso 1 1 calc R . .
C50 C 0.17625(11) 1.4476(3) 0.34543(11) 0.0456(5) Uani 1 1 d . . .
H50B H 0.2034 1.4101 0.3830 0.055 Uiso 1 1 calc R . .
C51 C 0.21488(10) 1.1021(2) 0.34912(10) 0.0339(4) Uani 1 1 d . . .
C52 C 0.22738(11) 0.9745(3) 0.38275(11) 0.0422(5) Uani 1 1 d . . .
H52B H 0.1938 0.9273 0.3891 0.051 Uiso 1 1 calc R . .
C53 C 0.28946(12) 0.9168(3) 0.40702(12) 0.0496(6) Uani 1 1 d . . .
H53B H 0.2975 0.8321 0.4299 0.059 Uiso 1 1 calc R . .
C54 C 0.33888(12) 0.9854(3) 0.39702(12) 0.0483(6) Uani 1 1 d . . .
H54B H 0.3806 0.9474 0.4134 0.058 Uiso 1 1 calc R . .
C55 C 0.32687(12) 1.1107(3) 0.36267(13) 0.0537(6) Uani 1 1 d . . .
H55B H 0.3604 1.1563 0.3556 0.064 Uiso 1 1 calc R . .
C56 C 0.26475(11) 1.1691(3) 0.33862(11) 0.0457(5) Uani 1 1 d . . .
H56B H 0.2568 1.2534 0.3154 0.055 Uiso 1 1 calc R . .
C1 C 0.44459(12) 0.4088(3) 0.59813(10) 0.0442(5) Uani 1 1 d . . .
C2 C 0.37599(13) 0.3611(3) 0.55447(10) 0.0472(6) Uani 1 1 d . . .
C11 C 0.48503(16) 0.2710(4) 0.61752(15) 0.0688(9) Uani 1 1 d . . .
H11A H 0.5276 0.2859 0.6166 0.083 Uiso 1 1 calc R . .
H11B H 0.4904 0.2438 0.6588 0.083 Uiso 1 1 calc R . .
C12 C 0.4489(2) 0.1537(4) 0.5726(2) 0.0951(13) Uani 1 1 d . . .
H12A H 0.4565 0.0597 0.5924 0.114 Uiso 1 1 calc R . .
H12B H 0.4626 0.1504 0.5383 0.114 Uiso 1 1 calc R . .
C13 C 0.37813(19) 0.1956(4) 0.55118(16) 0.0794(9) Uani 1 1 d . . .
H13A H 0.3588 0.1523 0.5774 0.095 Uiso 1 1 calc R . .
H13B H 0.3545 0.1627 0.5095 0.095 Uiso 1 1 calc R . .
C14 C 0.3308(2) 0.3777(5) 0.74525(15) 0.0892(12) Uani 1 1 d . . .
H14A H 0.3476 0.2936 0.7327 0.134 Uiso 1 1 calc R . .
H14B H 0.2865 0.3609 0.7397 0.134 Uiso 1 1 calc R . .
H14C H 0.3560 0.3972 0.7877 0.134 Uiso 1 1 calc R . .
C15 C 0.30942(19) 0.6332(5) 0.72554(16) 0.0863(11) Uani 1 1 d . . .
H15A H 0.3122 0.7121 0.7002 0.129 Uiso 1 1 calc R . .
H15B H 0.3347 0.6553 0.7677 0.129 Uiso 1 1 calc R . .
H15C H 0.2650 0.6188 0.7201 0.129 Uiso 1 1 calc R . .
B3 B 0.35764(15) 0.4855(4) 0.66097(13) 0.0506(7) Uani 1 1 d . . .
B4 B 0.30967(14) 0.4405(4) 0.55096(12) 0.0498(7) Uani 1 1 d . . .
H4 H 0.2802 0.3633 0.5646 0.060 Uiso 1 1 calc R . .
B5 B 0.31261(14) 0.6035(3) 0.59255(14) 0.0489(6) Uani 1 1 d . . .
H5 H 0.2682 0.6266 0.6005 0.059 Uiso 1 1 calc R . .
B6 B 0.39169(15) 0.6586(4) 0.64287(14) 0.0556(7) Uani 1 1 d . . .
H6 H 0.4018 0.7198 0.6854 0.067 Uiso 1 1 calc R . .
B7 B 0.45665(14) 0.5440(4) 0.64530(13) 0.0511(7) Uani 1 1 d . . .
H7 H 0.4793 0.5031 0.6925 0.061 Uiso 1 1 calc R . .
B8 B 0.42354(15) 0.4442(4) 0.52248(12) 0.0545(8) Uani 1 1 d . . .
H8 H 0.4446 0.3974 0.4916 0.065 Uiso 1 1 calc R . .
B9 B 0.34122(15) 0.4686(4) 0.49275(12) 0.0581(8) Uani 1 1 d . . .
H9 H 0.3165 0.4354 0.4446 0.070 Uiso 1 1 calc R . .
B10 B 0.30742(14) 0.6091(4) 0.51555(14) 0.0547(8) Uani 1 1 d . . .
H10 H 0.2640 0.6522 0.4786 0.066 Uiso 1 1 calc R . .
B11 B 0.35515(15) 0.7321(3) 0.56871(16) 0.0569(8) Uani 1 1 d . . .
H11 H 0.3389 0.8454 0.5612 0.068 Uiso 1 1 calc R . .
B12 B 0.43898(14) 0.7031(4) 0.60023(16) 0.0587(8) Uani 1 1 d . . .
H12 H 0.4700 0.8000 0.6113 0.070 Uiso 1 1 calc R . .
B13 B 0.47209(14) 0.5624(4) 0.57735(15) 0.0546(7) Uani 1 1 d . . .
H13 H 0.5085 0.6056 0.5612 0.066 Uiso 1 1 calc R . .
B14 B 0.39270(14) 0.6368(4) 0.51876(14) 0.0543(8) Uani 1 1 d . . .
H14 H 0.4169 0.6935 0.4926 0.065 Uiso 1 1 calc R . .
C1' C 0.78332(12) 0.3529(3) 0.11828(12) 0.0548(7) Uani 1 1 d . . .
C2' C 0.84365(13) 0.3593(3) 0.18021(11) 0.0527(6) Uani 1 1 d . . .
C11' C 0.7625(2) 0.1951(5) 0.10909(19) 0.0925(12) Uani 1 1 d . . .
H11C H 0.7156 0.1881 0.0937 0.111 Uiso 1 1 calc R . .
H11D H 0.7771 0.1500 0.0797 0.111 Uiso 1 1 calc R . .
C12' C 0.7925(3) 0.1207(5) 0.1704(2) 0.1144(18) Uani 1 1 d . . .
H12C H 0.8022 0.0204 0.1654 0.137 Uiso 1 1 calc R . .
H12D H 0.7636 0.1242 0.1922 0.137 Uiso 1 1 calc R . .
C13' C 0.8543(2) 0.2055(4) 0.20449(18) 0.0898(12) Uani 1 1 d . . .
H13C H 0.8639 0.2051 0.2481 0.108 Uiso 1 1 calc R . .
H13D H 0.8905 0.1621 0.1978 0.108 Uiso 1 1 calc R . .
C14' C 0.9543(2) 0.2885(4) 0.0365(2) 0.0878(11) Uani 1 1 d . . .
H14D H 0.9373 0.2110 0.0530 0.132 Uiso 1 1 calc R . .
H14E H 1.0008 0.2852 0.0539 0.132 Uiso 1 1 calc R . .
H14F H 0.9391 0.2785 -0.0072 0.132 Uiso 1 1 calc R . .
C15' C 0.95728(16) 0.5461(4) 0.02808(15) 0.0688(8) Uani 1 1 d . . .
H15D H 0.9840 0.5117 0.0074 0.103 Uiso 1 1 calc R . .
H15E H 0.9825 0.6073 0.0616 0.103 Uiso 1 1 calc R . .
H15F H 0.9216 0.6002 -0.0001 0.103 Uiso 1 1 calc R . .
B3' B 0.89157(14) 0.4282(4) 0.08526(13) 0.0471(6) Uani 1 1 d . . .
B4' B 0.90530(14) 0.4628(4) 0.19011(12) 0.0552(8) Uani 1 1 d . . .
H4' H 0.9479 0.3939 0.1981 0.066 Uiso 1 1 calc R . .
B5' B 0.90393(15) 0.5943(4) 0.13429(13) 0.0510(7) Uani 1 1 d . . .
H5' H 0.9522 0.6305 0.1381 0.061 Uiso 1 1 calc R . .
B6' B 0.83601(15) 0.5878(4) 0.06482(13) 0.0525(7) Uani 1 1 d . . .
H6' H 0.8374 0.6202 0.0206 0.063 Uiso 1 1 calc R . .
B7' B 0.77785(14) 0.4510(5) 0.05913(13) 0.0585(8) Uani 1 1 d . . .
H7' H 0.7761 0.3791 0.0215 0.070 Uiso 1 1 calc R . .
B8' B 0.77362(16) 0.4349(4) 0.17909(15) 0.0610(9) Uani 1 1 d . . .
H8' H 0.7435 0.3985 0.2037 0.073 Uiso 1 1 calc R . .
B9' B 0.84805(17) 0.5089(5) 0.22322(13) 0.0648(10) Uani 1 1 d . . .
H9' H 0.8592 0.5144 0.2727 0.078 Uiso 1 1 calc R . .
B10' B 0.88049(18) 0.6437(5) 0.19523(14) 0.0678(10) Uani 1 1 d . . .
H10' H 0.9088 0.7220 0.2304 0.081 Uiso 1 1 calc R . .
B11' B 0.83901(19) 0.7099(4) 0.12131(15) 0.0647(9) Uani 1 1 d . . .
H11' H 0.8432 0.8269 0.1151 0.078 Uiso 1 1 calc R . .
B12' B 0.76482(17) 0.6310(5) 0.07697(15) 0.0687(11) Uani 1 1 d . . .
H12' H 0.7276 0.7028 0.0455 0.082 Uiso 1 1 calc R . .
B13' B 0.73298(16) 0.4958(5) 0.10511(15) 0.0689(10) Uani 1 1 d . . .
H13' H 0.6842 0.5287 0.1009 0.083 Uiso 1 1 calc R . .
B14' B 0.78787(18) 0.6309(4) 0.16381(15) 0.0664(10) Uani 1 1 d . . .
H14' H 0.7471 0.6871 0.1692 0.080 Uiso 1 1 calc R . .
H3' H 0.8790(11) 0.316(3) 0.0956(10) 0.039(6) Uiso 1 1 d . . .
H3 H 0.3786(12) 0.377(3) 0.6588(11) 0.045(7) Uiso 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14' N1' B3' 120.4(2) . . ?
C14' N1' C15' 112.3(2) . . ?
B3' N1' C15' 127.3(2) . . ?
P2' N2' P1' 145.17(13) . . ?
P1 N2 P2 144.60(14) . . ?
B3 N1 C15 127.6(3) . . ?
B3 N1 C14 120.5(3) . . ?
C15 N1 C14 111.8(3) . . ?
N2 P1 C27 114.82(11) . . ?
N2 P1 C33 110.69(11) . . ?
C27 P1 C33 107.14(11) . . ?
N2 P1 C21 109.16(11) . . ?
C27 P1 C21 108.32(11) . . ?
C33 P1 C21 106.35(11) . . ?
N2 P2 C45 115.93(10) . . ?
N2 P2 C39 108.77(10) . . ?
C45 P2 C39 107.50(10) . . ?
N2 P2 C51 110.77(10) . . ?
C45 P2 C51 107.39(10) . . ?
C39 P2 C51 105.98(10) . . ?
N2' P1' C27' 108.68(10) . . ?
N2' P1' C21' 115.08(10) . . ?
C27' P1' C21' 108.57(11) . . ?
N2' P1' C33' 110.02(10) . . ?
C27' P1' C33' 105.52(11) . . ?
C21' P1' C33' 108.54(11) . . ?
N2' P2' C39' 114.56(10) . . ?
N2' P2' C51' 111.23(10) . . ?
C39' P2' C51' 107.59(10) . . ?
N2' P2' C45' 108.11(10) . . ?
C39' P2' C45' 109.06(10) . . ?
C51' P2' C45' 105.94(10) . . ?
C26' C21' C22' 119.5(2) . . ?
C26' C21' P1' 119.08(18) . . ?
C22' C21' P1' 121.30(18) . . ?
C23' C22' C21' 119.9(2) . . ?
C24' C23' C22' 120.1(2) . . ?
C23' C24' C25' 120.3(3) . . ?
C26' C25' C24' 120.3(3) . . ?
C25' C26' C21' 119.9(2) . . ?
C32' C27' C28' 119.9(2) . . ?
C32' C27' P1' 118.07(18) . . ?
C28' C27' P1' 121.9(2) . . ?
C27' C28' C29' 119.4(3) . . ?
C30' C29' C28' 120.7(3) . . ?
C31' C30' C29' 120.6(3) . . ?
C30' C31' C32' 120.3(3) . . ?
C27' C32' C31' 119.2(3) . . ?
C34' C33' C38' 119.0(2) . . ?
C34' C33' P1' 122.1(2) . . ?
C38' C33' P1' 118.89(18) . . ?
C33' C34' C35' 119.6(3) . . ?
C36' C35' C34' 120.6(3) . . ?
C35' C36' C37' 120.8(3) . . ?
C36' C37' C38' 119.5(3) . . ?
C37' C38' C33' 120.5(3) . . ?
C40' C39' C44' 119.9(2) . . ?
C40' C39' P2' 119.28(18) . . ?
C44' C39' P2' 120.54(18) . . ?
C39' C40' C41' 120.0(3) . . ?
C42' C41' C40' 120.2(3) . . ?
C43' C42' C41' 120.6(3) . . ?
C42' C43' C44' 120.3(3) . . ?
C39' C44' C43' 118.9(3) . . ?
C46' C45' C50' 119.0(2) . . ?
C46' C45' P2' 120.31(18) . . ?
C50' C45' P2' 120.60(17) . . ?
C45' C46' C47' 120.2(3) . . ?
C48' C47' C46' 120.1(3) . . ?
C47' C48' C49' 120.5(3) . . ?
C48' C49' C50' 120.5(3) . . ?
C49' C50' C45' 119.7(2) . . ?
C56' C51' C52' 119.4(2) . . ?
C56' C51' P2' 118.01(17) . . ?
C52' C51' P2' 122.58(18) . . ?
C51' C52' C53' 119.2(3) . . ?
C54' C53' C52' 120.8(3) . . ?
C53' C54' C55' 120.3(2) . . ?
C54' C55' C56' 119.9(3) . . ?
C55' C56' C51' 120.4(2) . . ?
C26 C21 C22 119.3(2) . . ?
C26 C21 P1 121.8(2) . . ?
C22 C21 P1 118.84(19) . . ?
C21 C22 C23 120.2(3) . . ?
C24 C23 C22 120.3(3) . . ?
C25 C24 C23 119.4(3) . . ?
C24 C25 C26 121.1(3) . . ?
C21 C26 C25 119.7(3) . . ?
C32 C27 C28 119.0(2) . . ?
C32 C27 P1 119.43(19) . . ?
C28 C27 P1 121.33(18) . . ?
C29 C28 C27 120.3(2) . . ?
C30 C29 C28 120.4(3) . . ?
C29 C30 C31 119.8(3) . . ?
C30 C31 C32 120.5(3) . . ?
C31 C32 C27 120.0(2) . . ?
C38 C33 C34 118.9(2) . . ?
C38 C33 P1 120.18(18) . . ?
C34 C33 P1 120.86(19) . . ?
C35 C34 C33 120.1(3) . . ?
C34 C35 C36 120.8(3) . . ?
C37 C36 C35 120.0(3) . . ?
C36 C37 C38 119.8(3) . . ?
C33 C38 C37 120.4(3) . . ?
C44 C39 C40 118.6(2) . . ?
C44 C39 P2 120.12(18) . . ?
C40 C39 P2 121.30(18) . . ?
C41 C40 C39 120.1(3) . . ?
C42 C41 C40 121.1(3) . . ?
C41 C42 C43 120.0(3) . . ?
C42 C43 C44 120.0(3) . . ?
C39 C44 C43 120.2(3) . . ?
C50 C45 C46 119.2(2) . . ?
C50 C45 P2 119.45(17) . . ?
C46 C45 P2 121.30(18) . . ?
C47 C46 C45 119.5(3) . . ?
C48 C47 C46 120.5(2) . . ?
C47 C48 C49 120.5(3) . . ?
C50 C49 C48 119.3(3) . . ?
C49 C50 C45 121.0(2) . . ?
C56 C51 C52 119.1(2) . . ?
C56 C51 P2 123.38(17) . . ?
C52 C51 P2 117.47(16) . . ?
C53 C52 C51 120.8(2) . . ?
C54 C53 C52 119.7(2) . . ?
C53 C54 C55 120.2(2) . . ?
C54 C55 C56 120.2(2) . . ?
C51 C56 C55 120.1(2) . . ?
C11 C1 C2 106.4(2) . . ?
C11 C1 B7 120.8(2) . . ?
C2 C1 B7 122.4(2) . . ?
C11 C1 B13 123.2(2) . . ?
C2 C1 B13 115.01(19) . . ?
B7 C1 B13 64.7(2) . . ?
C11 C1 B8 111.6(2) . . ?
C2 C1 B8 63.28(16) . . ?
B7 C1 B8 118.7(2) . . ?
B13 C1 B8 61.10(19) . . ?
C13 C2 C1 106.0(2) . . ?
C13 C2 B4 119.5(3) . . ?
C1 C2 B4 123.7(2) . . ?
C13 C2 B9 123.8(2) . . ?
C1 C2 B9 114.7(2) . . ?
B4 C2 B9 65.41(18) . . ?
C13 C2 B8 112.9(2) . . ?
C1 C2 B8 62.67(16) . . ?
B4 C2 B8 119.1(2) . . ?
B9 C2 B8 60.62(17) . . ?
C12 C11 C1 107.0(3) . . ?
C11 C12 C13 104.9(3) . . ?
C12 C13 C2 106.7(3) . . ?
N1 B3 B5 112.2(2) . . ?
N1 B3 B6 113.0(3) . . ?
B5 B3 B6 56.32(16) . . ?
C2 B4 B10 106.4(2) . . ?
C2 B4 B5 120.8(2) . . ?
B10 B4 B5 60.30(19) . . ?
C2 B4 B9 58.90(17) . . ?
B10 B4 B9 56.88(19) . . ?
B5 B4 B9 111.1(2) . . ?
B11 B5 B10 58.56(19) . . ?
B11 B5 B6 59.84(19) . . ?
B10 B5 B6 109.3(2) . . ?
B11 B5 B4 107.7(2) . . ?
B10 B5 B4 59.13(18) . . ?
B6 B5 B4 115.2(2) . . ?
B11 B5 B3 119.5(2) . . ?
B10 B5 B3 134.2(2) . . ?
B6 B5 B3 61.91(18) . . ?
B4 B5 B3 83.11(19) . . ?
B11 B6 B12 59.46(18) . . ?
B11 B6 B7 108.7(2) . . ?
B12 B6 B7 59.79(19) . . ?
B11 B6 B5 59.04(17) . . ?
B12 B6 B5 110.0(2) . . ?
B7 B6 B5 116.0(2) . . ?
B11 B6 B3 118.6(2) . . ?
B12 B6 B3 135.0(2) . . ?
B7 B6 B3 83.3(2) . . ?
B5 B6 B3 61.77(17) . . ?
C1 B7 B12 106.6(2) . . ?
C1 B7 B13 59.43(17) . . ?
B12 B7 B13 56.74(19) . . ?
C1 B7 B6 121.1(2) . . ?
B12 B7 B6 59.76(19) . . ?
B13 B7 B6 110.8(2) . . ?
C1 B8 C2 54.05(14) . . ?
C1 B8 B9 106.0(2) . . ?
C2 B8 B9 59.13(17) . . ?
C1 B8 B13 59.32(17) . . ?
C2 B8 B13 105.7(2) . . ?
B9 B8 B13 119.4(3) . . ?
C1 B8 B14 100.2(2) . . ?
C2 B8 B14 99.5(2) . . ?
B9 B8 B14 62.87(19) . . ?
B13 B8 B14 63.44(19) . . ?
C2 B9 B10 106.8(2) . . ?
C2 B9 B8 60.25(17) . . ?
B10 B9 B8 120.7(3) . . ?
C2 B9 B4 55.69(16) . . ?
B10 B9 B4 60.61(18) . . ?
B8 B9 B4 110.15(19) . . ?
C2 B9 B14 100.52(19) . . ?
B10 B9 B14 63.6(2) . . ?
B8 B9 B14 63.35(19) . . ?
B4 B9 B14 103.9(2) . . ?
B9 B10 B11 120.7(2) . . ?
B9 B10 B4 62.51(19) . . ?
B11 B10 B4 109.9(2) . . ?
B9 B10 B5 116.3(2) . . ?
B11 B10 B5 59.71(18) . . ?
B4 B10 B5 60.57(17) . . ?
B9 B10 B14 63.27(19) . . ?
B11 B10 B14 63.40(18) . . ?
B4 B10 B14 104.9(2) . . ?
B5 B10 B14 107.17(19) . . ?
B10 B11 B5 61.72(18) . . ?
B10 B11 B12 118.0(2) . . ?
B5 B11 B12 112.7(2) . . ?
B10 B11 B6 113.0(2) . . ?
B5 B11 B6 61.12(18) . . ?
B12 B11 B6 60.49(18) . . ?
B10 B11 B14 62.66(18) . . ?
B5 B11 B14 108.1(2) . . ?
B12 B11 B14 62.52(18) . . ?
B6 B11 B14 107.0(2) . . ?
B13 B12 B11 120.8(2) . . ?
B13 B12 B6 115.9(2) . . ?
B11 B12 B6 60.06(18) . . ?
B13 B12 B7 61.89(19) . . ?
B11 B12 B7 109.7(2) . . ?
B6 B12 B7 60.44(18) . . ?
B13 B12 B14 63.96(19) . . ?
B11 B12 B14 62.82(18) . . ?
B6 B12 B14 106.9(2) . . ?
B7 B12 B14 104.5(2) . . ?
B12 B13 C1 107.4(2) . . ?
B12 B13 B8 120.2(2) . . ?
C1 B13 B8 59.58(17) . . ?
B12 B13 B7 61.4(2) . . ?
C1 B13 B7 55.84(17) . . ?
B8 B13 B7 109.6(2) . . ?
B9 B14 B10 53.08(18) . . ?
B9 B14 B8 53.78(18) . . ?
B10 B14 B8 102.5(2) . . ?
B9 B14 B12 128.3(2) . . ?
B10 B14 B12 103.3(2) . . ?
B8 B14 B12 102.06(19) . . ?
B9 B14 B11 102.89(19) . . ?
B10 B14 B11 53.94(17) . . ?
B8 B14 B11 130.0(2) . . ?
B12 B14 B11 54.66(17) . . ?
C11' C1' C2' 106.0(3) . . ?
C11' C1' B7' 119.5(3) . . ?
C2' C1' B7' 122.3(2) . . ?
C11' C1' B13' 125.4(3) . . ?
C2' C1' B13' 114.7(2) . . ?
B7' C1' B13' 65.3(2) . . ?
C11' C1' B8' 114.4(2) . . ?
C2' C1' B8' 62.55(17) . . ?
B7' C1' B8' 118.9(3) . . ?
B13' C1' B8' 61.07(19) . . ?
C13' C2' C1' 105.8(3) . . ?
C13' C2' B4' 119.9(3) . . ?
C1' C2' B4' 122.4(2) . . ?
C13' C2' B9' 124.9(2) . . ?
C1' C2' B9' 115.0(2) . . ?
B4' C2' B9' 65.3(2) . . ?
C13' C2' B8' 113.5(2) . . ?
C1' C2' B8' 62.99(18) . . ?
B4' C2' B8' 119.0(3) . . ?
B9' C2' B8' 61.05(19) . . ?
C12' C11' C1' 107.5(3) . . ?
C11' C12' C13' 104.6(3) . . ?
C2' C13' C12' 107.6(3) . . ?
N1' B3' B6' 112.5(2) . . ?
N1' B3' B5' 113.2(2) . . ?
B6' B3' B5' 55.93(16) . . ?
C2' B4' B10' 107.1(2) . . ?
C2' B4' B5' 121.6(2) . . ?
B10' B4' B5' 59.64(19) . . ?
C2' B4' B9' 59.43(19) . . ?
B10' B4' B9' 56.8(2) . . ?
B5' B4' B9' 110.5(2) . . ?
B11' B5' B6' 59.47(19) . . ?
B11' B5' B10' 59.68(19) . . ?
B6' B5' B10' 110.5(2) . . ?
B11' B5' B4' 109.0(2) . . ?
B6' B5' B4' 115.5(2) . . ?
B10' B5' B4' 60.0(2) . . ?
B11' B5' B3' 118.7(2) . . ?
B6' B5' B3' 61.71(17) . . ?
B10' B5' B3' 133.8(2) . . ?
B4' B5' B3' 81.8(2) . . ?
B11' B6' B5' 59.52(19) . . ?
B11' B6' B12' 59.8(2) . . ?
B5' B6' B12' 110.3(2) . . ?
B11' B6' B7' 109.3(2) . . ?
B5' B6' B7' 115.9(2) . . ?
B12' B6' B7' 59.7(2) . . ?
B11' B6' B3' 119.4(2) . . ?
B5' B6' B3' 62.36(17) . . ?
B12' B6' B3' 133.3(2) . . ?
B7' B6' B3' 81.5(2) . . ?
C1' B7' B12' 106.4(2) . . ?
C1' B7' B6' 121.2(2) . . ?
B12' B7' B6' 59.8(2) . . ?
C1' B7' B13' 58.78(19) . . ?
B12' B7' B13' 56.9(2) . . ?
B6' B7' B13' 110.7(3) . . ?
C2' B8' C1' 54.45(16) . . ?
C2' B8' B13' 105.7(2) . . ?
C1' B8' B13' 58.68(19) . . ?
C2' B8' B9' 59.22(19) . . ?
C1' B8' B9' 106.2(2) . . ?
B13' B8' B9' 119.4(3) . . ?
C2' B8' B14' 100.0(2) . . ?
C1' B8' B14' 100.2(2) . . ?
B13' B8' B14' 63.7(2) . . ?
B9' B8' B14' 62.9(2) . . ?
C2' B9' B10' 107.3(2) . . ?
C2' B9' B8' 59.73(19) . . ?
B10' B9' B8' 120.7(2) . . ?
C2' B9' B4' 55.25(17) . . ?
B10' B9' B4' 61.2(2) . . ?
B8' B9' B4' 109.0(2) . . ?
C2' B9' B14' 100.3(2) . . ?
B10' B9' B14' 64.1(2) . . ?
B8' B9' B14' 62.9(2) . . ?
B4' B9' B14' 103.8(2) . . ?
B9' B10' B11' 120.4(3) . . ?
B9' B10' B5' 115.7(3) . . ?
B11' B10' B5' 58.97(18) . . ?
B9' B10' B4' 61.9(2) . . ?
B11' B10' B4' 108.7(2) . . ?
B5' B10' B4' 60.37(18) . . ?
B9' B10' B14' 63.0(2) . . ?
B11' B10' B14' 63.6(2) . . ?
B5' B10' B14' 106.4(2) . . ?
B4' B10' B14' 103.6(2) . . ?
B6' B11' B5' 61.00(18) . . ?
B6' B11' B10' 113.2(3) . . ?
B5' B11' B10' 61.35(19) . . ?
B6' B11' B12' 61.2(2) . . ?
B5' B11' B12' 112.8(3) . . ?
B10' B11' B12' 118.1(3) . . ?
B6' B11' B14' 107.5(3) . . ?
B5' B11' B14' 107.4(2) . . ?
B10' B11' B14' 62.5(2) . . ?
B12' B11' B14' 62.5(2) . . ?
B13' B12' B11' 121.2(2) . . ?
B13' B12' B7' 62.2(2) . . ?
B11' B12' B7' 109.3(2) . . ?
B13' B12' B6' 116.0(3) . . ?
B11' B12' B6' 59.01(19) . . ?
B7' B12' B6' 60.50(19) . . ?
B13' B12' B14' 63.8(2) . . ?
B11' B12' B14' 63.6(2) . . ?
B7' B12' B14' 104.7(2) . . ?
B6' B12' B14' 106.7(2) . . ?
C1' B13' B12' 107.4(2) . . ?
C1' B13' B8' 60.26(19) . . ?
B12' B13' B8' 120.1(3) . . ?
C1' B13' B7' 55.93(18) . . ?
B12' B13' B7' 60.9(2) . . ?
B8' B13' B7' 110.0(2) . . ?
B8' B14' B9' 54.20(19) . . ?
B8' B14' B12' 102.1(3) . . ?
B9' B14' B12' 128.0(2) . . ?
B8' B14' B10' 102.8(2) . . ?
B9' B14' B10' 52.9(2) . . ?
B12' B14' B10' 102.7(2) . . ?
B8' B14' B11' 129.5(2) . . ?
B9' B14' B11' 102.5(2) . . ?
B12' B14' B11' 53.88(19) . . ?
B10' B14' B11' 53.89(19) . . ?
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
N1' C14' 1.431(4) . ?
N1' B3' 1.440(3) . ?
N1' C15' 1.450(4) . ?
N2' P2' 1.5760(17) . ?
N2' P1' 1.5784(18) . ?
N2 P1 1.5806(19) . ?
N2 P2 1.5836(18) . ?
N1 B3 1.414(4) . ?
N1 C15 1.455(4) . ?
N1 C14 1.465(5) . ?
P1 C27 1.793(3) . ?
P1 C33 1.804(2) . ?
P1 C21 1.810(2) . ?
P2 C45 1.796(2) . ?
P2 C39 1.801(2) . ?
P2 C51 1.802(2) . ?
P1' C27' 1.802(2) . ?
P1' C21' 1.804(2) . ?
P1' C33' 1.806(2) . ?
P2' C39' 1.798(2) . ?
P2' C51' 1.799(2) . ?
P2' C45' 1.801(2) . ?
C21' C26' 1.387(3) . ?
C21' C22' 1.393(3) . ?
C22' C23' 1.385(4) . ?
C23' C24' 1.366(4) . ?
C24' C25' 1.381(4) . ?
C25' C26' 1.377(4) . ?
C27' C32' 1.385(4) . ?
C27' C28' 1.386(4) . ?
C28' C29' 1.391(4) . ?
C29' C30' 1.363(6) . ?
C30' C31' 1.354(5) . ?
C31' C32' 1.409(4) . ?
C33' C34' 1.373(3) . ?
C33' C38' 1.398(3) . ?
C34' C35' 1.392(5) . ?
C35' C36' 1.356(5) . ?
C36' C37' 1.365(5) . ?
C37' C38' 1.378(4) . ?
C39' C40' 1.384(3) . ?
C39' C44' 1.394(3) . ?
C40' C41' 1.385(4) . ?
C41' C42' 1.369(5) . ?
C42' C43' 1.367(5) . ?
C43' C44' 1.401(4) . ?
C45' C46' 1.378(3) . ?
C45' C50' 1.392(3) . ?
C46' C47' 1.390(4) . ?
C47' C48' 1.358(4) . ?
C48' C49' 1.360(4) . ?
C49' C50' 1.382(4) . ?
C51' C56' 1.386(3) . ?
C51' C52' 1.395(3) . ?
C52' C53' 1.394(4) . ?
C53' C54' 1.364(5) . ?
C54' C55' 1.375(4) . ?
C55' C56' 1.386(4) . ?
C21 C26 1.384(3) . ?
C21 C22 1.385(4) . ?
C22 C23 1.389(4) . ?
C23 C24 1.373(5) . ?
C24 C25 1.369(5) . ?
C25 C26 1.385(4) . ?
C27 C32 1.395(3) . ?
C27 C28 1.394(3) . ?
C28 C29 1.380(4) . ?
C29 C30 1.376(4) . ?
C30 C31 1.381(4) . ?
C31 C32 1.381(4) . ?
C33 C38 1.383(4) . ?
C33 C34 1.398(3) . ?
C34 C35 1.373(4) . ?
C35 C36 1.375(5) . ?
C36 C37 1.375(5) . ?
C37 C38 1.396(4) . ?
C39 C44 1.383(3) . ?
C39 C40 1.387(3) . ?
C40 C41 1.381(4) . ?
C41 C42 1.351(5) . ?
C42 C43 1.369(5) . ?
C43 C44 1.393(4) . ?
C45 C50 1.388(3) . ?
C45 C46 1.394(3) . ?
C46 C47 1.384(4) . ?
C47 C48 1.365(4) . ?
C48 C49 1.390(4) . ?
C49 C50 1.371(4) . ?
C51 C56 1.379(3) . ?
C51 C52 1.389(3) . ?
C52 C53 1.388(3) . ?
C53 C54 1.371(4) . ?
C54 C55 1.380(4) . ?
C55 C56 1.391(3) . ?
C1 C11 1.527(4) . ?
C1 C2 1.547(3) . ?
C1 B7 1.627(4) . ?
C1 B13 1.693(4) . ?
C1 B8 1.698(3) . ?
C2 C13 1.533(4) . ?
C2 B4 1.628(4) . ?
C2 B9 1.688(4) . ?
C2 B8 1.707(4) . ?
C11 C12 1.515(5) . ?
C12 C13 1.515(6) . ?
B3 B5 1.888(4) . ?
B3 B6 1.891(5) . ?
B4 B10 1.760(5) . ?
B4 B5 1.786(5) . ?
B4 B9 1.792(4) . ?
B5 B11 1.747(4) . ?
B5 B10 1.781(4) . ?
B5 B6 1.783(4) . ?
B6 B11 1.761(5) . ?
B6 B12 1.769(5) . ?
B6 B7 1.781(4) . ?
B7 B12 1.769(5) . ?
B7 B13 1.778(4) . ?
B8 B9 1.713(4) . ?
B8 B13 1.723(5) . ?
B8 B14 1.898(5) . ?
B9 B10 1.692(5) . ?
B9 B14 1.890(5) . ?
B10 B11 1.726(5) . ?
B10 B14 1.896(4) . ?
B11 B12 1.750(4) . ?
B11 B14 1.909(5) . ?
B12 B13 1.686(5) . ?
B12 B14 1.904(5) . ?
C1' C11' 1.520(5) . ?
C1' C2' 1.564(4) . ?
C1' B7' 1.632(4) . ?
C1' B13' 1.685(5) . ?
C1' B8' 1.713(4) . ?
C2' C13' 1.516(5) . ?
C2' B4' 1.619(4) . ?
C2' B9' 1.697(5) . ?
C2' B8' 1.706(4) . ?
C11' C12' 1.509(6) . ?
C12' C13' 1.522(6) . ?
B3' B6' 1.868(4) . ?
B3' B5' 1.879(4) . ?
B4' B10' 1.779(6) . ?
B4' B5' 1.786(5) . ?
B4' B9' 1.791(4) . ?
B5' B11' 1.731(5) . ?
B5' B6' 1.757(4) . ?
B5' B10' 1.773(4) . ?
B6' B11' 1.730(4) . ?
B6' B12' 1.769(4) . ?
B6' B7' 1.782(5) . ?
B7' B12' 1.768(6) . ?
B7' B13' 1.790(4) . ?
B8' B13' 1.726(5) . ?
B8' B9' 1.728(5) . ?
B8' B14' 1.897(6) . ?
B9' B10' 1.699(6) . ?
B9' B14' 1.897(5) . ?
B10' B11' 1.744(5) . ?
B10' B14' 1.915(5) . ?
B11' B12' 1.744(6) . ?
B11' B14' 1.933(5) . ?
B12' B13' 1.696(6) . ?
B12' B14' 1.916(5) . ?
