#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:39:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179071 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303399.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_4303399
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            'C41 H48 B11 N P2'
_chemical_formula_weight         735.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.984(3)
_cell_angle_beta                 102.220(3)
_cell_angle_gamma                90.320(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3701(14)
_cell_length_b                   14.283(2)
_cell_length_c                   15.939(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2079.3(5)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29743
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.747444
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0442
_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)+(0.0744P)²+0.9834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                5760
_reflns_number_total             7237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901335w_si_001_5.cif
_cod_data_source_block           '[PPN][4]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        2079.4(5)
_cod_database_code               4303399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.62989(19) 0.79217(13) 0.16269(11) 0.0401(4) Uani 1 1 d . . .
P1 P 0.68823(5) 0.79740(4) 0.26359(3) 0.03279(15) Uani 1 1 d . . .
P2 P 0.69115(6) 0.78083(4) 0.07730(3) 0.03482(15) Uani 1 1 d . . .
C21 C 0.6304(2) 0.90372(15) 0.31279(14) 0.0419(5) Uani 1 1 d . . .
C22 C 0.7003(3) 0.93949(18) 0.39455(17) 0.0609(7) Uani 1 1 d . . .
H22A H 0.7835 0.9110 0.4236 0.073 Uiso 1 1 calc R . .
C23 C 0.6460(4) 1.0175(2) 0.4327(2) 0.0867(10) Uani 1 1 d . . .
H23A H 0.6925 1.0412 0.4875 0.104 Uiso 1 1 calc R . .
C24 C 0.5249(5) 1.0597(2) 0.3902(3) 0.0948(12) Uani 1 1 d . . .
H24A H 0.4892 1.1121 0.4163 0.114 Uiso 1 1 calc R . .
C25 C 0.4549(4) 1.0255(2) 0.3093(3) 0.0826(10) Uani 1 1 d . . .
H25A H 0.3725 1.0552 0.2807 0.099 Uiso 1 1 calc R . .
C26 C 0.5065(3) 0.94727(17) 0.27023(19) 0.0562(6) Uani 1 1 d . . .
H26A H 0.4583 0.9238 0.2156 0.067 Uiso 1 1 calc R . .
C31 C 0.6040(2) 0.70356(14) 0.30715(13) 0.0362(5) Uani 1 1 d . . .
C32 C 0.6156(3) 0.70273(18) 0.39484(15) 0.0525(6) Uani 1 1 d . . .
H32A H 0.6737 0.7478 0.4317 0.063 Uiso 1 1 calc R . .
C33 C 0.5415(3) 0.6354(2) 0.42825(17) 0.0609(7) Uani 1 1 d . . .
H33A H 0.5502 0.6353 0.4875 0.073 Uiso 1 1 calc R . .
C34 C 0.4555(3) 0.56903(18) 0.37470(18) 0.0576(7) Uani 1 1 d . . .
H34A H 0.4045 0.5245 0.3973 0.069 Uiso 1 1 calc R . .
C35 C 0.4447(3) 0.56820(18) 0.28754(19) 0.0635(7) Uani 1 1 d . . .
H35A H 0.3872 0.5224 0.2512 0.076 Uiso 1 1 calc R . .
C36 C 0.5186(3) 0.63507(16) 0.25317(16) 0.0523(6) Uani 1 1 d . . .
H36A H 0.5110 0.6340 0.1940 0.063 Uiso 1 1 calc R . .
C41 C 0.8826(2) 0.79157(15) 0.29960(13) 0.0367(5) Uani 1 1 d . . .
C42 C 0.9484(2) 0.70593(16) 0.31661(14) 0.0431(5) Uani 1 1 d . . .
H42A H 0.8911 0.6517 0.3125 0.052 Uiso 1 1 calc R . .
C43 C 1.0981(3) 0.70127(19) 0.33943(16) 0.0549(6) Uani 1 1 d . . .
H43A H 1.1416 0.6438 0.3505 0.066 Uiso 1 1 calc R . .
C44 C 1.1832(3) 0.7806(2) 0.34599(18) 0.0649(7) Uani 1 1 d . . .
H44A H 1.2843 0.7771 0.3622 0.078 Uiso 1 1 calc R . .
C45 C 1.1194(3) 0.8658(2) 0.3286(2) 0.0655(7) Uani 1 1 d . . .
H45A H 1.1778 0.9195 0.3328 0.079 Uiso 1 1 calc R . .
C46 C 0.9697(3) 0.87212(17) 0.30511(17) 0.0511(6) Uani 1 1 d . . .
H46A H 0.9271 0.9297 0.2930 0.061 Uiso 1 1 calc R . .
C51 C 0.5544(2) 0.71945(15) -0.00485(13) 0.0389(5) Uani 1 1 d . . .
C52 C 0.4174(2) 0.70187(17) 0.00980(15) 0.0482(6) Uani 1 1 d . . .
H52A H 0.3967 0.7197 0.0631 0.058 Uiso 1 1 calc R . .
C53 C 0.3104(3) 0.6579(2) -0.05432(17) 0.0646(7) Uani 1 1 d . . .
H53A H 0.2178 0.6468 -0.0441 0.078 Uiso 1 1 calc R . .
C54 C 0.3402(3) 0.6307(2) -0.13255(18) 0.0696(8) Uani 1 1 d . . .
H54A H 0.2685 0.6002 -0.1751 0.084 Uiso 1 1 calc R . .
C55 C 0.4749(3) 0.6483(2) -0.14839(18) 0.0761(9) Uani 1 1 d . . .
H55A H 0.4939 0.6309 -0.2022 0.091 Uiso 1 1 calc R . .
C56 C 0.5834(3) 0.6919(2) -0.08503(16) 0.0618(7) Uani 1 1 d . . .
H56A H 0.6756 0.7027 -0.0959 0.074 Uiso 1 1 calc R . .
C61 C 0.8537(2) 0.71332(15) 0.08610(13) 0.0400(5) Uani 1 1 d . . .
C62 C 0.8432(3) 0.61562(17) 0.07989(16) 0.0546(6) Uani 1 1 d . . .
H62A H 0.7518 0.5860 0.0651 0.065 Uiso 1 1 calc R . .
C63 C 0.9667(4) 0.5628(2) 0.09538(19) 0.0686(8) Uani 1 1 d . . .
H63A H 0.9590 0.4976 0.0911 0.082 Uiso 1 1 calc R . .
C64 C 1.1012(3) 0.6064(2) 0.11708(18) 0.0712(8) Uani 1 1 d . . .
H64A H 1.1849 0.5706 0.1267 0.085 Uiso 1 1 calc R . .
C65 C 1.1135(3) 0.7022(2) 0.12471(18) 0.0648(7) Uani 1 1 d . . .
H65A H 1.2055 0.7309 0.1409 0.078 Uiso 1 1 calc R . .
C66 C 0.9908(2) 0.75661(18) 0.10862(15) 0.0499(6) Uani 1 1 d . . .
H66A H 0.9999 0.8217 0.1128 0.060 Uiso 1 1 calc R . .
C71 C 0.7263(2) 0.89243(15) 0.03932(13) 0.0393(5) Uani 1 1 d . . .
C72 C 0.7905(3) 0.89817(18) -0.03114(16) 0.0580(7) Uani 1 1 d . . .
H72A H 0.8215 0.8440 -0.0572 0.070 Uiso 1 1 calc R . .
C73 C 0.8081(3) 0.9839(2) -0.06247(19) 0.0694(8) Uani 1 1 d . . .
H73A H 0.8508 0.9877 -0.1098 0.083 Uiso 1 1 calc R . .
C74 C 0.7626(3) 1.06372(19) -0.02377(18) 0.0646(7) Uani 1 1 d . . .
H74A H 0.7740 1.1215 -0.0454 0.077 Uiso 1 1 calc R . .
C75 C 0.7005(3) 1.05946(17) 0.04638(18) 0.0596(7) Uani 1 1 d . . .
H75A H 0.6713 1.1142 0.0725 0.072 Uiso 1 1 calc R . .
C76 C 0.6814(3) 0.97398(16) 0.07818(15) 0.0475(5) Uani 1 1 d . . .
H76A H 0.6386 0.9709 0.1255 0.057 Uiso 1 1 calc R . .
C1 C 1.1201(3) 0.73094(17) 0.65399(16) 0.0515(6) Uani 1 1 d . . .
C2 C 1.0520(3) 0.63081(16) 0.65124(14) 0.0468(5) Uani 1 1 d . . .
C11 C 1.2598(3) 0.7183(2) 0.6186(2) 0.0747(9) Uani 1 1 d . . .
H11A H 1.2652 0.7644 0.5775 0.090 Uiso 1 1 calc R . .
H11B H 1.3455 0.7262 0.6651 0.090 Uiso 1 1 calc R . .
C12 C 1.2528(4) 0.6200(2) 0.5754(2) 0.0809(9) Uani 1 1 d . . .
H12A H 1.2127 0.6209 0.5142 0.097 Uiso 1 1 calc R . .
H12B H 1.3497 0.5939 0.5834 0.097 Uiso 1 1 calc R . .
C13 C 1.1555(3) 0.5621(2) 0.61704(18) 0.0652(7) Uani 1 1 d . . .
H13A H 1.2135 0.5299 0.6638 0.078 Uiso 1 1 calc R . .
H13B H 1.1003 0.5156 0.5753 0.078 Uiso 1 1 calc R . .
B3 B 0.9581(4) 0.5958(2) 0.7167(2) 0.0561(7) Uani 1 1 d . . .
H3 H 1.0122 0.5351 0.7477 0.067 Uiso 1 1 calc R . .
B4 B 0.9227(3) 0.6794(2) 0.79828(18) 0.0544(7) Uani 1 1 d . . .
H4 H 0.9568 0.6505 0.8615 0.065 Uiso 1 1 calc R . .
B5 B 1.0027(3) 0.7962(2) 0.8022(2) 0.0597(8) Uani 1 1 d . . .
H5 H 1.0690 0.8145 0.8670 0.072 Uiso 1 1 calc R . .
B6 B 1.1089(3) 0.8162(2) 0.7235(2) 0.0645(8) Uani 1 1 d . . .
H6 H 1.2201 0.8390 0.7567 0.077 Uiso 1 1 calc R . .
B7 B 0.9666(3) 0.7028(2) 0.57573(18) 0.0598(8) Uani 1 1 d . . .
H7 H 0.9578 0.6944 0.5057 0.072 Uiso 1 1 calc R . .
B8 B 0.8667(3) 0.6241(2) 0.6155(2) 0.0604(8) Uani 1 1 d . . .
H8 H 0.8020 0.5732 0.5671 0.073 Uiso 1 1 calc R . .
B9 B 0.7953(3) 0.6574(2) 0.7031(2) 0.0555(7) Uani 1 1 d . . .
H9 H 0.6890 0.6242 0.7027 0.067 Uiso 1 1 calc R . .
B10 B 0.8214(3) 0.77098(18) 0.75072(17) 0.0446(6) Uani 1 1 d . . .
H10 H 0.7297 0.8010 0.7759 0.053 Uiso 1 1 calc R . .
B11 B 0.9279(3) 0.8496(2) 0.7098(2) 0.0607(8) Uani 1 1 d . . .
H11 H 0.8961 0.9235 0.7133 0.073 Uiso 1 1 calc R . .
B12 B 0.9976(4) 0.8158(2) 0.6213(2) 0.0684(9) Uani 1 1 d . . .
H12 H 0.9591 0.8632 0.5702 0.082 Uiso 1 1 calc R . .
B13 B 0.8201(3) 0.7534(2) 0.63067(18) 0.0526(7) Uani 1 1 d . . .
H13 H 0.7520 0.7936 0.5813 0.063 Uiso 1 1 calc R . .
H45 H 1.054(3) 0.714(2) 0.7981(17) 0.074(8) 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
P1 N1 P2 139.31(12) . . ?
N1 P1 C41 115.73(9) . . ?
N1 P1 C21 110.44(10) . . ?
C41 P1 C21 107.50(10) . . ?
N1 P1 C31 108.91(10) . . ?
C41 P1 C31 108.52(9) . . ?
C21 P1 C31 105.20(10) . . ?
N1 P2 C61 114.47(10) . . ?
N1 P2 C71 111.92(10) . . ?
C61 P2 C71 108.13(10) . . ?
N1 P2 C51 108.02(10) . . ?
C61 P2 C51 106.35(10) . . ?
C71 P2 C51 107.60(10) . . ?
C26 C21 C22 119.3(2) . . ?
C26 C21 P1 118.85(19) . . ?
C22 C21 P1 121.72(18) . . ?
C23 C22 C21 119.9(3) . . ?
C24 C23 C22 120.2(3) . . ?
C23 C24 C25 120.6(3) . . ?
C24 C25 C26 120.2(3) . . ?
C25 C26 C21 119.8(3) . . ?
C32 C31 C36 119.0(2) . . ?
C32 C31 P1 120.16(17) . . ?
C36 C31 P1 120.71(17) . . ?
C31 C32 C33 120.5(2) . . ?
C34 C33 C32 120.3(2) . . ?
C33 C34 C35 119.8(2) . . ?
C34 C35 C36 120.5(2) . . ?
C35 C36 C31 119.9(2) . . ?
C42 C41 C46 119.4(2) . . ?
C42 C41 P1 120.45(16) . . ?
C46 C41 P1 120.02(17) . . ?
C43 C42 C41 120.1(2) . . ?
C44 C43 C42 120.4(2) . . ?
C43 C44 C45 120.1(2) . . ?
C44 C45 C46 120.6(2) . . ?
C45 C46 C41 119.5(2) . . ?
C52 C51 C56 118.9(2) . . ?
C52 C51 P2 120.27(17) . . ?
C56 C51 P2 120.77(17) . . ?
C51 C52 C53 120.4(2) . . ?
C54 C53 C52 120.2(2) . . ?
C55 C54 C53 120.2(2) . . ?
C54 C55 C56 120.5(3) . . ?
C55 C56 C51 119.8(2) . . ?
C66 C61 C62 119.1(2) . . ?
C66 C61 P2 120.88(18) . . ?
C62 C61 P2 119.62(18) . . ?
C63 C62 C61 120.5(3) . . ?
C64 C63 C62 119.7(3) . . ?
C65 C64 C63 120.6(3) . . ?
C64 C65 C66 120.6(3) . . ?
C65 C66 C61 119.4(2) . . ?
C72 C71 C76 119.4(2) . . ?
C72 C71 P2 121.04(18) . . ?
C76 C71 P2 119.45(17) . . ?
C73 C72 C71 120.1(2) . . ?
C74 C73 C72 119.9(3) . . ?
C75 C74 C73 120.8(2) . . ?
C74 C75 C76 119.9(2) . . ?
C75 C76 C71 119.9(2) . . ?
C11 C1 C2 106.1(2) . . ?
C11 C1 B6 120.3(2) . . ?
C2 C1 B6 125.6(2) . . ?
C11 C1 B12 122.0(2) . . ?
C2 C1 B12 114.7(2) . . ?
B6 C1 B12 63.2(2) . . ?
C11 C1 B7 111.4(2) . . ?
C2 C1 B7 62.69(17) . . ?
B6 C1 B7 117.3(2) . . ?
B12 C1 B7 60.33(19) . . ?
C13 C2 C1 106.8(2) . . ?
C13 C2 B3 119.1(2) . . ?
C1 C2 B3 125.7(2) . . ?
C13 C2 B8 122.6(2) . . ?
C1 C2 B8 114.6(2) . . ?
B3 C2 B8 63.11(19) . . ?
C13 C2 B7 113.0(2) . . ?
C1 C2 B7 63.26(17) . . ?
B3 C2 B7 116.7(2) . . ?
B8 C2 B7 59.56(18) . . ?
C12 C11 C1 107.1(2) . . ?
C13 C12 C11 106.7(2) . . ?
C12 C13 C2 106.6(2) . . ?
C2 B3 B8 61.42(17) . . ?
C2 B3 B9 108.7(2) . . ?
B8 B3 B9 58.90(17) . . ?
C2 B3 B4 117.7(2) . . ?
B8 B3 B4 110.9(2) . . ?
B9 B3 B4 58.54(17) . . ?
B9 B4 B10 60.00(16) . . ?
B9 B4 B3 59.54(17) . . ?
B10 B4 B3 109.8(2) . . ?
B9 B4 B5 109.8(2) . . ?
B10 B4 B5 58.74(16) . . ?
B3 B4 B5 116.8(2) . . ?
B11 B5 B10 60.40(17) . . ?
B11 B5 B6 59.15(19) . . ?
B10 B5 B6 109.6(2) . . ?
B11 B5 B4 110.0(2) . . ?
B10 B5 B4 58.49(16) . . ?
B6 B5 B4 116.7(2) . . ?
C1 B6 B12 61.14(19) . . ?
C1 B6 B11 108.9(2) . . ?
B12 B6 B11 59.21(19) . . ?
C1 B6 B5 117.4(2) . . ?
B12 B6 B5 110.7(2) . . ?
B11 B6 B5 58.34(18) . . ?
B8 B7 C2 60.22(17) . . ?
B8 B7 C1 107.2(2) . . ?
C2 B7 C1 54.05(14) . . ?
B8 B7 B12 121.5(2) . . ?
C2 B7 B12 106.6(2) . . ?
C1 B7 B12 59.47(18) . . ?
B8 B7 B13 63.92(17) . . ?
C2 B7 B13 100.56(18) . . ?
C1 B7 B13 100.34(19) . . ?
B12 B7 B13 63.87(18) . . ?
B7 B8 C2 60.22(16) . . ?
B7 B8 B9 119.4(2) . . ?
C2 B8 B9 105.5(2) . . ?
B7 B8 B3 110.4(2) . . ?
C2 B8 B3 55.47(16) . . ?
B9 B8 B3 60.88(18) . . ?
B7 B8 B13 63.18(18) . . ?
C2 B8 B13 100.08(19) . . ?
B9 B8 B13 62.83(16) . . ?
B3 B8 B13 104.59(19) . . ?
B8 B9 B4 115.0(2) . . ?
B8 B9 B10 120.9(2) . . ?
B4 B9 B10 60.39(16) . . ?
B8 B9 B3 60.22(18) . . ?
B4 B9 B3 61.93(18) . . ?
B10 B9 B3 112.0(2) . . ?
B8 B9 B13 63.74(18) . . ?
B4 B9 B13 107.0(2) . . ?
B10 B9 B13 63.27(16) . . ?
B3 B9 B13 104.78(19) . . ?
B9 B10 B4 59.61(18) . . ?
B9 B10 B11 118.5(2) . . ?
B4 B10 B11 112.5(2) . . ?
B9 B10 B5 112.9(2) . . ?
B4 B10 B5 62.77(18) . . ?
B11 B10 B5 59.11(18) . . ?
B9 B10 B13 62.48(16) . . ?
B4 B10 B13 105.84(18) . . ?
B11 B10 B13 63.35(17) . . ?
B5 B10 B13 106.14(19) . . ?
B12 B11 B5 115.3(2) . . ?
B12 B11 B6 60.4(2) . . ?
B5 B11 B6 62.5(2) . . ?
B12 B11 B10 120.1(2) . . ?
B5 B11 B10 60.49(17) . . ?
B6 B11 B10 112.4(2) . . ?
B12 B11 B13 63.36(19) . . ?
B5 B11 B13 106.5(2) . . ?
B6 B11 B13 104.6(2) . . ?
B10 B11 B13 62.50(16) . . ?
C1 B12 B11 105.4(2) . . ?
C1 B12 B7 60.20(17) . . ?
B11 B12 B7 119.5(2) . . ?
C1 B12 B6 55.66(17) . . ?
B11 B12 B6 60.4(2) . . ?
B7 B12 B6 110.5(2) . . ?
B9 B13 B7 101.73(19) . . ?
B9 B13 B10 54.25(14) . . ?
B7 B13 B10 129.02(19) . . ?
B9 B13 B8 53.43(15) . . ?
B7 B13 B8 52.90(16) . . ?
B10 B13 B8 103.43(19) . . ?
B9 B13 B11 103.09(19) . . ?
B7 B13 B11 101.8(2) . . ?
B10 B13 B11 54.15(15) . . ?
B8 B13 B11 128.2(2) . . ?
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 P1 1.5816(18) . ?
N1 P2 1.5841(18) . ?
P1 C41 1.794(2) . ?
P1 C21 1.799(2) . ?
P1 C31 1.803(2) . ?
P2 C61 1.793(2) . ?
P2 C71 1.797(2) . ?
P2 C51 1.801(2) . ?
C21 C26 1.389(3) . ?
C21 C22 1.390(3) . ?
C22 C23 1.383(4) . ?
C23 C24 1.359(5) . ?
C24 C25 1.372(5) . ?
C25 C26 1.381(4) . ?
C31 C32 1.380(3) . ?
C31 C36 1.386(3) . ?
C32 C33 1.383(3) . ?
C33 C34 1.365(4) . ?
C34 C35 1.370(4) . ?
C35 C36 1.385(3) . ?
C41 C42 1.390(3) . ?
C41 C46 1.394(3) . ?
C42 C43 1.375(3) . ?
C43 C44 1.368(4) . ?
C44 C45 1.378(4) . ?
C45 C46 1.378(3) . ?
C51 C52 1.377(3) . ?
C51 C56 1.393(3) . ?
C52 C53 1.384(3) . ?
C53 C54 1.366(4) . ?
C54 C55 1.363(4) . ?
C55 C56 1.383(4) . ?
C61 C66 1.388(3) . ?
C61 C62 1.394(3) . ?
C62 C63 1.372(4) . ?
C63 C64 1.368(4) . ?
C64 C65 1.366(4) . ?
C65 C66 1.380(3) . ?
C71 C72 1.388(3) . ?
C71 C76 1.390(3) . ?
C72 C73 1.376(4) . ?
C73 C74 1.371(4) . ?
C74 C75 1.370(4) . ?
C75 C76 1.379(3) . ?
C1 C11 1.538(3) . ?
C1 C2 1.557(3) . ?
C1 B6 1.607(4) . ?
C1 B12 1.705(4) . ?
C1 B7 1.717(4) . ?
C2 C13 1.537(3) . ?
C2 B3 1.603(4) . ?
C2 B8 1.709(4) . ?
C2 B7 1.709(4) . ?
C11 C12 1.515(4) . ?
C12 C13 1.510(4) . ?
B3 B8 1.735(5) . ?
B3 B9 1.747(4) . ?
B3 B4 1.788(4) . ?
B4 B9 1.728(4) . ?
B4 B10 1.742(4) . ?
B4 B5 1.817(5) . ?
B5 B11 1.722(5) . ?
B5 B10 1.747(4) . ?
B5 B6 1.795(5) . ?
B6 B12 1.737(5) . ?
B6 B11 1.737(4) . ?
B7 B8 1.697(5) . ?
B7 B12 1.720(5) . ?
B7 B13 1.899(4) . ?
B8 B9 1.712(4) . ?
B8 B13 1.911(4) . ?
B9 B10 1.735(4) . ?
B9 B13 1.896(4) . ?
B10 B11 1.745(4) . ?
B10 B13 1.910(4) . ?
B11 B12 1.717(5) . ?
B11 B13 1.924(4) . ?
