#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:57:20 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718928.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_7718928
loop_
_publ_author_name
'Chan, Tek Long'
'Zhang, Jie'
'Xie, Zuowei'
_publ_section_title
;
 Carboranyl diphosphenes: synthesis, structure and reactivity.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10946
_journal_page_last               10955
_journal_paper_doi               10.1039/d5dt01239b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C13 H25 B10 N'
_chemical_formula_weight         303.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2025-06-13 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                101.757(4)
_cell_angle_beta                 111.650(4)
_cell_angle_gamma                90.553(4)
_cell_formula_units_Z            4
_cell_length_a                   11.8212(9)
_cell_length_b                   12.4383(9)
_cell_length_c                   13.9058(10)
_cell_measurement_reflns_used    97
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     1852.4(2)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27353
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.616
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0830P)²+0.4254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4743
_reflns_number_total             6682
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01239b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7718922--7718935.cif.'
_cod_database_code               7718928
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.984
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1' N 0.30623(15) 0.60910(13) 0.30305(12) 0.0478(4) Uani 1 1 d . . . . .
N1 N 0.78772(14) 0.02540(12) 0.28930(12) 0.0435(4) Uani 1 1 d . . . . .
C1 C 0.93799(15) 0.07662(14) 0.23226(13) 0.0373(4) Uani 1 1 d . . . . .
C2 C 0.95637(17) 0.19034(14) 0.32497(15) 0.0446(4) Uani 1 1 d . . . . .
H2 H 0.8922 0.2025 0.3660 0.054 Uiso 1 1 calc R U . . .
C11 C 0.82540(16) -0.00166(14) 0.21456(13) 0.0389(4) Uani 1 1 d . . . . .
C12 C 0.77093(19) -0.09365(16) 0.11293(15) 0.0525(5) Uani 1 1 d . . . . .
C13 C 0.6903(2) -0.18167(19) 0.1276(2) 0.0794(8) Uani 1 1 d . . . . .
H13A H 0.6268 -0.1476 0.1466 0.119 Uiso 1 1 calc R U . . .
H13B H 0.6545 -0.2363 0.0625 0.119 Uiso 1 1 calc R U . . .
H13C H 0.7394 -0.2162 0.1829 0.119 Uiso 1 1 calc R U . . .
C14 C 0.8689(2) -0.15544(18) 0.08298(18) 0.0677(6) Uani 1 1 d . . . . .
H14A H 0.9225 -0.1043 0.0727 0.102 Uiso 1 1 calc R U . . .
H14B H 0.9153 -0.1903 0.1389 0.102 Uiso 1 1 calc R U . . .
H14C H 0.8304 -0.2104 0.0185 0.102 Uiso 1 1 calc R U . . .
C15 C 0.6918(2) -0.0407(2) 0.02215(17) 0.0734(7) Uani 1 1 d . . . . .
H15A H 0.6309 -0.0023 0.0420 0.110 Uiso 1 1 calc R U . . .
H15B H 0.7428 0.0104 0.0090 0.110 Uiso 1 1 calc R U . . .
H15C H 0.6526 -0.0972 -0.0410 0.110 Uiso 1 1 calc R U . . .
C16 C 0.68050(17) -0.01083(14) 0.30006(14) 0.0424(4) Uani 1 1 d . . . . .
C17 C 0.6852(2) -0.07761(18) 0.36998(16) 0.0579(5) Uani 1 1 d . . . . .
H17A H 0.7574 -0.1071 0.4037 0.070 Uiso 1 1 calc R U . . .
C18 C 0.5811(2) -0.0999(2) 0.38908(17) 0.0681(7) Uani 1 1 d . . . . .
H18A H 0.5837 -0.1456 0.4349 0.082 Uiso 1 1 calc R U . . .
C19 C 0.4745(2) -0.0555(2) 0.34137(19) 0.0693(6) Uani 1 1 d . . . . .
H19A H 0.4057 -0.0697 0.3558 0.083 Uiso 1 1 calc R U . . .
C20 C 0.4702(2) 0.00985(19) 0.2725(2) 0.0703(7) Uani 1 1 d . . . . .
H20A H 0.3978 0.0392 0.2391 0.084 Uiso 1 1 calc R U . . .
C21 C 0.57235(18) 0.03265(17) 0.25202(18) 0.0571(5) Uani 1 1 d . . . . .
H21A H 0.5683 0.0778 0.2054 0.068 Uiso 1 1 calc R U . . .
B3 B 1.0554(2) 0.09281(19) 0.35490(17) 0.0475(5) Uani 1 1 d . . . . .
H3 H 1.0598 0.0411 0.4114 0.057 Uiso 1 1 calc R U . . .
B4 B 1.0797(2) 0.0422(2) 0.23635(17) 0.0491(5) Uani 1 1 d . . . . .
H4 H 1.1020 -0.0430 0.2159 0.059 Uiso 1 1 calc R U . . .
B5 B 0.9852(2) 0.10908(19) 0.13779(17) 0.0465(5) Uani 1 1 d . . . . .
H5 H 0.9463 0.0670 0.0534 0.056 Uiso 1 1 calc R U . . .
B6 B 0.9027(2) 0.20140(18) 0.19607(19) 0.0482(5) Uani 1 1 d . . . . .
H6 H 0.8094 0.2191 0.1508 0.058 Uiso 1 1 calc R U . . .
B7 B 1.1043(2) 0.2358(2) 0.39684(19) 0.0572(6) Uani 1 1 d . . . . .
H7 H 1.1422 0.2768 0.4816 0.069 Uiso 1 1 calc R U . . .
B8 B 1.1858(2) 0.1441(2) 0.33897(19) 0.0593(6) Uani 1 1 d . . . . .
H8 H 1.2781 0.1254 0.3855 0.071 Uiso 1 1 calc R U . . .
B9 B 1.1423(2) 0.1551(2) 0.20520(19) 0.0556(6) Uani 1 1 d . . . . .
H9 H 1.2068 0.1436 0.1645 0.067 Uiso 1 1 calc R U . . .
B10 B 1.0327(2) 0.2525(2) 0.1799(2) 0.0572(6) Uani 1 1 d . . . . .
H10 H 1.0249 0.3041 0.1226 0.069 Uiso 1 1 calc R U . . .
B11 B 1.0098(2) 0.3031(2) 0.2993(2) 0.0598(6) Uani 1 1 d . . . . .
H11 H 0.9862 0.3876 0.3209 0.072 Uiso 1 1 calc R U . . .
B12 B 1.1574(2) 0.2748(2) 0.3040(2) 0.0616(7) Uani 1 1 d . . . . .
H12 H 1.2309 0.3411 0.3276 0.074 Uiso 1 1 calc R U . . .
C1' C 0.44948(16) 0.52684(14) 0.24138(13) 0.0377(4) Uani 1 1 d . . . . .
C2' C 0.46348(17) 0.45289(14) 0.33126(14) 0.0438(4) Uani 1 1 d . . . . .
H2' H 0.3977 0.4584 0.3707 0.053 Uiso 1 1 calc R U . . .
C11' C 0.33905(16) 0.59780(14) 0.22520(14) 0.0411(4) Uani 1 1 d . . . . .
C12' C 0.28206(19) 0.64009(17) 0.12203(15) 0.0517(5) Uani 1 1 d . . . . .
C13' C 0.2043(2) 0.5424(2) 0.03263(17) 0.0739(7) Uani 1 1 d . . . . .
H13D H 0.1439 0.5120 0.0531 0.111 Uiso 1 1 calc R U . . .
H13E H 0.1644 0.5678 -0.0313 0.111 Uiso 1 1 calc R U . . .
H13F H 0.2562 0.4867 0.0206 0.111 Uiso 1 1 calc R U . . .
C14' C 0.1991(2) 0.7319(2) 0.13402(18) 0.0721(7) Uani 1 1 d . . . . .
H14D H 0.1362 0.7051 0.1536 0.108 Uiso 1 1 calc R U . . .
H14E H 0.2469 0.7940 0.1881 0.108 Uiso 1 1 calc R U . . .
H14F H 0.1626 0.7541 0.0679 0.108 Uiso 1 1 calc R U . . .
C15' C 0.3793(2) 0.68998(19) 0.09091(18) 0.0663(6) Uani 1 1 d . . . . .
H15D H 0.4341 0.6357 0.0823 0.099 Uiso 1 1 calc R U . . .
H15E H 0.3402 0.7128 0.0254 0.099 Uiso 1 1 calc R U . . .
H15F H 0.4244 0.7526 0.1456 0.099 Uiso 1 1 calc R U . . .
C16' C 0.20722(19) 0.65827(16) 0.32154(16) 0.0486(5) Uani 1 1 d . . . . .
C17' C 0.0920(2) 0.6029(2) 0.2764(2) 0.0710(7) Uani 1 1 d . . . . .
H17B H 0.0775 0.5353 0.2284 0.085 Uiso 1 1 calc R U . . .
C18' C -0.0021(3) 0.6482(3) 0.3027(3) 0.0936(9) Uani 1 1 d . . . . .
H18B H -0.0800 0.6110 0.2722 0.112 Uiso 1 1 calc R U . . .
C19' C 0.0192(3) 0.7479(3) 0.3737(3) 0.0966(11) Uani 1 1 d . . . . .
H19B H -0.0447 0.7792 0.3895 0.116 Uiso 1 1 calc R U . . .
C20' C 0.1345(3) 0.8010(2) 0.4213(2) 0.0830(8) Uani 1 1 d . . . . .
H20B H 0.1490 0.8676 0.4706 0.100 Uiso 1 1 calc R U . . .
C21' C 0.2296(2) 0.75638(18) 0.39672(17) 0.0632(6) Uani 1 1 d . . . . .
H21B H 0.3082 0.7919 0.4304 0.076 Uiso 1 1 calc R U . . .
B3' B 0.4112(2) 0.38566(17) 0.20151(18) 0.0458(5) Uani 1 1 d . . . . .
H3' H 0.3175 0.3474 0.1543 0.055 Uiso 1 1 calc R U . . .
B4' B 0.4980(2) 0.45392(18) 0.14745(17) 0.0460(5) Uani 1 1 d . . . . .
H4' H 0.4613 0.4592 0.0636 0.055 Uiso 1 1 calc R U . . .
B5' B 0.5932(2) 0.56500(19) 0.24906(18) 0.0491(5) Uani 1 1 d . . . . .
H5' H 0.6177 0.6422 0.2313 0.059 Uiso 1 1 calc R U . . .
B6' B 0.5667(2) 0.56459(19) 0.36622(17) 0.0483(5) Uani 1 1 d . . . . .
H6' H 0.5726 0.6410 0.4246 0.058 Uiso 1 1 calc R U . . .
B7' B 0.5146(2) 0.32896(19) 0.3038(2) 0.0535(6) Uani 1 1 d . . . . .
H7' H 0.4880 0.2532 0.3225 0.064 Uiso 1 1 calc R U . . .
B8' B 0.5415(2) 0.32877(19) 0.18624(18) 0.0499(5) Uani 1 1 d . . . . .
H8' H 0.5335 0.2521 0.1275 0.060 Uiso 1 1 calc R U . . .
B9' B 0.6542(2) 0.43883(19) 0.21583(19) 0.0519(6) Uani 1 1 d . . . . .
H9' H 0.7200 0.4337 0.1764 0.062 Uiso 1 1 calc R U . . .
B10' B 0.6964(2) 0.5074(2) 0.3509(2) 0.0575(6) Uani 1 1 d . . . . .
H10' H 0.7893 0.5469 0.3995 0.069 Uiso 1 1 calc R U . . .
B11' B 0.6100(2) 0.4386(2) 0.40440(19) 0.0548(6) Uani 1 1 d . . . . .
H11' H 0.6451 0.4336 0.4883 0.066 Uiso 1 1 calc R U . . .
B12' B 0.6644(2) 0.3611(2) 0.31194(19) 0.0546(6) Uani 1 1 d . . . . .
H12' H 0.7364 0.3054 0.3351 0.066 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C11' N1' C16' 131.83(16) . . ?
C11 N1 C16 130.93(16) . . ?
C11 C1 C2 112.42(13) . . ?
C11 C1 B4 128.11(15) . . ?
C2 C1 B4 108.33(14) . . ?
C11 C1 B5 127.81(15) . . ?
C2 C1 B5 108.34(14) . . ?
B4 C1 B5 62.45(11) . . ?
C11 C1 B3 115.01(14) . . ?
C2 C1 B3 60.20(11) . . ?
B4 C1 B3 61.80(12) . . ?
B5 C1 B3 112.92(14) . . ?
C11 C1 B6 114.59(14) . . ?
C2 C1 B6 60.13(12) . . ?
B4 C1 B6 112.96(14) . . ?
B5 C1 B6 61.88(12) . . ?
B3 C1 B6 112.42(15) . . ?
C1 C2 B7 113.05(15) . . ?
C1 C2 B11 113.41(15) . . ?
B7 C2 B11 63.53(14) . . ?
C1 C2 B3 61.87(11) . . ?
B7 C2 B3 63.23(14) . . ?
B11 C2 B3 116.28(16) . . ?
C1 C2 B6 62.15(11) . . ?
B7 C2 B6 115.92(15) . . ?
B11 C2 B6 63.19(14) . . ?
B3 C2 B6 115.56(15) . . ?
N1 C11 C12 128.68(16) . . ?
N1 C11 C1 110.97(15) . . ?
C12 C11 C1 120.27(15) . . ?
C14 C12 C13 105.67(18) . . ?
C14 C12 C11 112.83(17) . . ?
C13 C12 C11 110.89(16) . . ?
C14 C12 C15 110.39(17) . . ?
C13 C12 C15 109.04(19) . . ?
C11 C12 C15 107.97(17) . . ?
C21 C16 C17 118.96(18) . . ?
C21 C16 N1 119.50(16) . . ?
C17 C16 N1 120.93(17) . . ?
C18 C17 C16 119.4(2) . . ?
C19 C18 C17 121.0(2) . . ?
C20 C19 C18 119.4(2) . . ?
C19 C20 C21 120.6(2) . . ?
C20 C21 C16 120.65(19) . . ?
C2 B3 C1 57.93(11) . . ?
C2 B3 B8 103.46(16) . . ?
C1 B3 B8 105.37(15) . . ?
C2 B3 B4 104.24(14) . . ?
C1 B3 B4 58.82(11) . . ?
B8 B3 B4 60.01(13) . . ?
C2 B3 B7 57.97(13) . . ?
C1 B3 B7 105.64(15) . . ?
B8 B3 B7 59.59(14) . . ?
B4 B3 B7 107.70(16) . . ?
C1 B4 B8 105.76(15) . . ?
C1 B4 B3 59.38(11) . . ?
B8 B4 B3 59.96(13) . . ?
C1 B4 B9 105.01(15) . . ?
B8 B4 B9 59.93(14) . . ?
B3 B4 B9 107.67(17) . . ?
C1 B4 B5 58.82(11) . . ?
B8 B4 B5 107.82(17) . . ?
B3 B4 B5 108.01(15) . . ?
B9 B4 B5 59.58(13) . . ?
C1 B5 B9 105.43(15) . . ?
C1 B5 B10 105.87(15) . . ?
B9 B5 B10 59.97(14) . . ?
C1 B5 B6 59.53(11) . . ?
B9 B5 B6 107.46(17) . . ?
B10 B5 B6 59.59(13) . . ?
C1 B5 B4 58.73(11) . . ?
B9 B5 B4 60.20(13) . . ?
B10 B5 B4 108.32(16) . . ?
B6 B5 B4 108.04(15) . . ?
C2 B6 C1 57.73(10) . . ?
C2 B6 B10 103.87(16) . . ?
C1 B6 B10 105.62(15) . . ?
C2 B6 B5 103.89(14) . . ?
C1 B6 B5 58.59(11) . . ?
B10 B6 B5 60.20(13) . . ?
C2 B6 B11 58.00(13) . . ?
C1 B6 B11 105.64(16) . . ?
B10 B6 B11 60.05(13) . . ?
B5 B6 B11 107.95(16) . . ?
C2 B7 B8 104.42(16) . . ?
C2 B7 B12 103.98(17) . . ?
B8 B7 B12 60.89(14) . . ?
C2 B7 B3 58.79(12) . . ?
B8 B7 B3 60.02(14) . . ?
B12 B7 B3 108.73(17) . . ?
C2 B7 B11 58.32(13) . . ?
B8 B7 B11 108.44(17) . . ?
B12 B7 B11 59.61(14) . . ?
B3 B7 B11 108.30(16) . . ?
B7 B8 B3 60.39(13) . . ?
B7 B8 B4 108.37(16) . . ?
B3 B8 B4 60.03(13) . . ?
B7 B8 B9 107.50(18) . . ?
B3 B8 B9 108.08(16) . . ?
B4 B8 B9 60.38(14) . . ?
B7 B8 B12 59.91(14) . . ?
B3 B8 B12 108.24(17) . . ?
B4 B8 B12 108.13(17) . . ?
B9 B8 B12 59.42(14) . . ?
B12 B9 B5 108.57(17) . . ?
B12 B9 B10 60.21(15) . . ?
B5 B9 B10 60.19(13) . . ?
B12 B9 B8 60.77(15) . . ?
B5 B9 B8 108.14(16) . . ?
B10 B9 B8 108.71(17) . . ?
B12 B9 B4 108.66(16) . . ?
B5 B9 B4 60.22(12) . . ?
B10 B9 B4 108.51(16) . . ?
B8 B9 B4 59.69(14) . . ?
B6 B10 B9 107.85(16) . . ?
B6 B10 B11 60.29(13) . . ?
B9 B10 B11 107.31(17) . . ?
B6 B10 B12 108.08(16) . . ?
B9 B10 B12 59.72(14) . . ?
B11 B10 B12 59.64(15) . . ?
B6 B10 B5 60.21(12) . . ?
B9 B10 B5 59.84(13) . . ?
B11 B10 B5 108.15(16) . . ?
B12 B10 B5 107.90(17) . . ?
C2 B11 B12 104.25(17) . . ?
C2 B11 B10 104.18(16) . . ?
B12 B11 B10 60.26(14) . . ?
C2 B11 B7 58.16(13) . . ?
B12 B11 B7 60.12(14) . . ?
B10 B11 B7 108.04(18) . . ?
C2 B11 B6 58.81(12) . . ?
B12 B11 B6 108.07(17) . . ?
B10 B11 B6 59.66(14) . . ?
B7 B11 B6 107.89(16) . . ?
B11 B12 B9 107.95(17) . . ?
B11 B12 B7 60.27(14) . . ?
B9 B12 B7 107.24(17) . . ?
B11 B12 B10 60.10(14) . . ?
B9 B12 B10 60.06(14) . . ?
B7 B12 B10 108.03(17) . . ?
B11 B12 B8 107.61(16) . . ?
B9 B12 B8 59.80(14) . . ?
B7 B12 B8 59.20(14) . . ?
B10 B12 B8 107.82(18) . . ?
C11' C1' C2' 112.15(13) . . ?
C11' C1' B4' 128.51(15) . . ?
C2' C1' B4' 108.35(13) . . ?
C11' C1' B5' 127.74(14) . . ?
C2' C1' B5' 108.36(14) . . ?
B4' C1' B5' 62.51(12) . . ?
C11' C1' B3' 114.99(14) . . ?
C2' C1' B3' 60.11(11) . . ?
B4' C1' B3' 62.03(11) . . ?
B5' C1' B3' 113.23(14) . . ?
C11' C1' B6' 114.65(14) . . ?
C2' C1' B6' 60.14(11) . . ?
B4' C1' B6' 112.50(14) . . ?
B5' C1' B6' 61.52(12) . . ?
B3' C1' B6' 112.23(14) . . ?
C1' C2' B7' 113.49(14) . . ?
C1' C2' B11' 113.41(15) . . ?
B7' C2' B11' 63.18(14) . . ?
C1' C2' B3' 62.05(11) . . ?
B7' C2' B3' 63.35(13) . . ?
B11' C2' B3' 115.88(15) . . ?
C1' C2' B6' 62.33(11) . . ?
B7' C2' B6' 115.92(15) . . ?
B11' C2' B6' 63.12(13) . . ?
B3' C2' B6' 115.72(14) . . ?
N1' C11' C12' 128.96(17) . . ?
N1' C11' C1' 110.68(15) . . ?
C12' C11' C1' 120.32(14) . . ?
C15' C12' C14' 105.87(17) . . ?
C15' C12' C13' 110.33(17) . . ?
C14' C12' C13' 108.62(18) . . ?
C15' C12' C11' 112.28(16) . . ?
C14' C12' C11' 111.57(15) . . ?
C13' C12' C11' 108.12(16) . . ?
C17' C16' C21' 119.8(2) . . ?
C17' C16' N1' 120.47(19) . . ?
C21' C16' N1' 119.1(2) . . ?
C16' C17' C18' 119.7(3) . . ?
C19' C18' C17' 120.2(3) . . ?
C20' C19' C18' 120.0(2) . . ?
C19' C20' C21' 120.4(3) . . ?
C20' C21' C16' 119.7(3) . . ?
C2' B3' C1' 57.84(10) . . ?
C2' B3' B8' 103.71(16) . . ?
C1' B3' B8' 105.36(15) . . ?
C2' B3' B4' 103.83(15) . . ?
C1' B3' B4' 58.50(11) . . ?
B8' B3' B4' 59.95(12) . . ?
C2' B3' B7' 57.89(12) . . ?
C1' B3' B7' 105.67(15) . . ?
B8' B3' B7' 60.17(13) . . ?
B4' B3' B7' 107.90(16) . . ?
C1' B4' B9' 105.66(15) . . ?
C1' B4' B8' 105.96(14) . . ?
B9' B4' B8' 60.19(13) . . ?
C1' B4' B3' 59.47(11) . . ?
B9' B4' B3' 107.90(16) . . ?
B8' B4' B3' 59.76(12) . . ?
C1' B4' B5' 58.85(11) . . ?
B9' B4' B5' 60.18(13) . . ?
B8' B4' B5' 108.43(16) . . ?
B3' B4' B5' 108.18(14) . . ?
C1' B5' B6' 59.90(11) . . ?
C1' B5' B10' 105.82(15) . . ?
B6' B5' B10' 59.53(13) . . ?
C1' B5' B9' 105.02(15) . . ?
B6' B5' B9' 107.39(16) . . ?
B10' B5' B9' 59.85(13) . . ?
C1' B5' B4' 58.63(11) . . ?
B6' B5' B4' 108.06(15) . . ?
B10' B5' B4' 107.62(16) . . ?
B9' B5' B4' 59.58(13) . . ?
C2' B6' C1' 57.54(11) . . ?
C2' B6' B10' 103.82(16) . . ?
C1' B6' B10' 105.55(15) . . ?
C2' B6' B5' 104.01(15) . . ?
C1' B6' B5' 58.58(11) . . ?
B10' B6' B5' 60.49(13) . . ?
C2' B6' B11' 57.91(13) . . ?
C1' B6' B11' 105.33(15) . . ?
B10' B6' B11' 60.04(14) . . ?
B5' B6' B11' 108.22(16) . . ?
C2' B7' B11' 58.48(13) . . ?
C2' B7' B12' 104.08(16) . . ?
B11' B7' B12' 59.90(14) . . ?
C2' B7' B3' 58.75(11) . . ?
B11' B7' B3' 108.21(15) . . ?
B12' B7' B3' 107.99(16) . . ?
C2' B7' B8' 103.94(15) . . ?
B11' B7' B8' 107.93(16) . . ?
B12' B7' B8' 60.16(13) . . ?
B3' B7' B8' 59.61(13) . . ?
B3' B8' B4' 60.29(12) . . ?
B3' B8' B9' 108.09(15) . . ?
B4' B8' B9' 59.90(13) . . ?
B3' B8' B12' 108.10(15) . . ?
B4' B8' B12' 108.00(16) . . ?
B9' B8' B12' 59.92(13) . . ?
B3' B8' B7' 60.21(12) . . ?
B4' B8' B7' 108.20(15) . . ?
B9' B8' B7' 107.63(16) . . ?
B12' B8' B7' 59.69(14) . . ?
B4' B9' B12' 108.17(16) . . ?
B4' B9' B8' 59.92(13) . . ?
B12' B9' B8' 60.10(14) . . ?
B4' B9' B10' 108.29(16) . . ?
B12' B9' B10' 60.32(14) . . ?
B8' B9' B10' 108.38(16) . . ?
B4' B9' B5' 60.24(13) . . ?
B12' B9' B5' 108.39(16) . . ?
B8' B9' B5' 108.26(15) . . ?
B10' B9' B5' 60.04(13) . . ?
B6' B10' B11' 60.37(13) . . ?
B6' B10' B9' 107.95(17) . . ?
B11' B10' B9' 107.39(17) . . ?
B6' B10' B5' 59.98(13) . . ?
B11' B10' B5' 108.08(17) . . ?
B9' B10' B5' 60.10(13) . . ?
B6' B10' B12' 108.03(17) . . ?
B11' B10' B12' 59.54(14) . . ?
B9' B10' B12' 59.78(13) . . ?
B5' B10' B12' 108.00(17) . . ?
C2' B11' B12' 104.15(16) . . ?
C2' B11' B7' 58.34(13) . . ?
B12' B11' B7' 60.12(14) . . ?
C2' B11' B10' 104.28(16) . . ?
B12' B11' B10' 60.60(13) . . ?
B7' B11' B10' 108.66(16) . . ?
C2' B11' B6' 58.97(12) . . ?
B12' B11' B6' 108.25(16) . . ?
B7' B11' B6' 108.47(16) . . ?
B10' B11' B6' 59.58(14) . . ?
B11' B12' B7' 59.98(14) . . ?
B11' B12' B9' 107.75(16) . . ?
B7' B12' B9' 108.04(16) . . ?
B11' B12' B8' 107.99(16) . . ?
B7' B12' B8' 60.15(13) . . ?
B9' B12' B8' 59.98(13) . . ?
B11' B12' B10' 59.86(14) . . ?
B7' B12' B10' 107.96(16) . . ?
B9' B12' B10' 59.90(14) . . ?
B8' B12' B10' 107.95(17) . . ?
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' C11' 1.261(2) . ?
N1' C16' 1.408(2) . ?
N1 C11 1.262(2) . ?
N1 C16 1.410(2) . ?
C1 C11 1.554(2) . ?
C1 C2 1.660(2) . ?
C1 B4 1.717(3) . ?
C1 B5 1.719(3) . ?
C1 B3 1.727(3) . ?
C1 B6 1.735(3) . ?
C2 B7 1.685(3) . ?
C2 B11 1.687(3) . ?
C2 B3 1.699(3) . ?
C2 B6 1.702(3) . ?
C11 C12 1.542(3) . ?
C12 C14 1.533(3) . ?
C12 C13 1.537(3) . ?
C12 C15 1.543(3) . ?
C16 C21 1.380(3) . ?
C16 C17 1.389(3) . ?
C17 C18 1.388(3) . ?
C18 C19 1.371(3) . ?
C19 C20 1.364(3) . ?
C20 C21 1.378(3) . ?
B3 B8 1.767(3) . ?
B3 B4 1.769(3) . ?
B3 B7 1.774(3) . ?
B4 B8 1.768(3) . ?
B4 B9 1.781(3) . ?
B4 B5 1.781(3) . ?
B5 B9 1.769(3) . ?
B5 B10 1.776(3) . ?
B5 B6 1.776(3) . ?
B6 B10 1.765(3) . ?
B6 B11 1.776(4) . ?
B7 B8 1.760(4) . ?
B7 B12 1.772(3) . ?
B7 B11 1.775(4) . ?
B8 B9 1.773(3) . ?
B8 B12 1.790(4) . ?
B9 B12 1.766(4) . ?
B9 B10 1.772(3) . ?
B10 B11 1.772(4) . ?
B10 B12 1.774(4) . ?
B11 B12 1.763(4) . ?
C1' C11' 1.556(2) . ?
C1' C2' 1.660(2) . ?
C1' B4' 1.714(3) . ?
C1' B5' 1.718(3) . ?
C1' B3' 1.732(3) . ?
C1' B6' 1.742(3) . ?
C2' B7' 1.684(3) . ?
C2' B11' 1.686(3) . ?
C2' B3' 1.700(3) . ?
C2' B6' 1.706(3) . ?
C11' C12' 1.546(2) . ?
C12' C15' 1.535(3) . ?
C12' C14' 1.536(3) . ?
C12' C13' 1.545(3) . ?
C16' C17' 1.378(3) . ?
C16' C21' 1.386(3) . ?
C17' C18' 1.385(3) . ?
C18' C19' 1.374(4) . ?
C19' C20' 1.368(4) . ?
C20' C21' 1.380(3) . ?
B3' B8' 1.766(3) . ?
B3' B4' 1.776(3) . ?
B3' B7' 1.777(3) . ?
B4' B9' 1.769(3) . ?
B4' B8' 1.770(3) . ?
B4' B5' 1.781(3) . ?
B5' B6' 1.770(3) . ?
B5' B10' 1.779(3) . ?
B5' B9' 1.780(3) . ?
B6' B10' 1.762(3) . ?
B6' B11' 1.776(3) . ?
B7' B11' 1.766(4) . ?
B7' B12' 1.768(3) . ?
B7' B8' 1.776(3) . ?
B8' B9' 1.774(3) . ?
B8' B12' 1.776(3) . ?
B9' B12' 1.773(3) . ?
B9' B10' 1.775(3) . ?
B10' B11' 1.770(4) . ?
B10' B12' 1.783(4) . ?
B11' B12' 1.764(3) . ?
