#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/33/7013318.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_7013318
loop_
_publ_author_name
'Carey, David T.'
'Mair, Francis S.'
'Pritchard, Robin G.'
'Warren, John E.'
'Woods, Rebecca J.'
_publ_section_title
;
 Borane and alane reductions of bulky N,N?-diaryl-1,3-diimines:
 structural characterization of products and intermediates in the
 diastereoselective synthesis of 1,3-diaminesElectronic supplementary
 information (ESI) available: preparative and characterization details;
 substructure of 5. See http://www.rsc.org/suppdata/dt/b3/b306401h/
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3792
_journal_paper_doi               10.1039/b306401h
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H49 B1 N2'
_chemical_formula_sum            'C31 H49 B N2'
_chemical_formula_weight         460.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-07-27T22:29:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.29(5)
_cell_angle_beta                 94.25(5)
_cell_angle_gamma                112.19(7)
_cell_formula_units_Z            2
_cell_length_a                   8.539(8)
_cell_length_b                   9.459(7)
_cell_length_c                   19.457(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      6.7
_cell_measurement_wavelength     0.71073
_cell_volume                     1401(2)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.52965E-1
_diffrn_orient_matrix_UB_12      0.106571
_diffrn_orient_matrix_UB_13      0.34988E-1
_diffrn_orient_matrix_UB_21      -0.6925E-2
_diffrn_orient_matrix_UB_22      -0.51586E-1
_diffrn_orient_matrix_UB_23      0.40219E-1
_diffrn_orient_matrix_UB_31      0.117004
_diffrn_orient_matrix_UB_32      0.1102E-2
_diffrn_orient_matrix_UB_33      -0.3387E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5200
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.37
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1577P)²+0.2040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.214
_refine_ls_wR_factor_ref         0.2562
_reflns_number_gt                2988
_reflns_number_total             4876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306401h.txt
_cod_data_source_block           2a
_cod_original_cell_volume        1401.0(17)
_cod_database_code               7013318
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_factor_mur        0.019
_exptl_absorpt_correction_t_ave  0.9602
_diffrn_standards_decay_corr_max 1.049
_diffrn_standards_decay_corr_min 0.991
#END Tags that were not found in dictionaries
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
B1 B 0.6997(4) 0.3600(4) 0.7690(2) 0.0340(8) Uani 1 1 d . . .
H1 H 0.835(3) 0.3546(5) 0.7838(4) 0.007(6) Uiso 1 1 calc R . .
N1 N 0.6253(3) 0.4215(3) 0.82379(13) 0.0312(6) Uani 1 1 d . . .
N2 N 0.6184(3) 0.3054(3) 0.69783(13) 0.0332(6) Uani 1 1 d . . .
C1 C 0.4964(4) 0.6072(4) 0.8059(2) 0.0421(8) Uani 1 1 d . . .
H1A H 0.575 0.6787 0.8481 0.063 Uiso 1 1 calc R . .
H1B H 0.3905 0.6209 0.8044 0.063 Uiso 1 1 calc R . .
H1C H 0.5453 0.6289 0.7645 0.063 Uiso 1 1 calc R . .
C2 C 0.4621(4) 0.4369(4) 0.80701(17) 0.0332(7) Uani 1 1 d . . .
H2 H 0.3984 0.4146 0.8461 0.04 Uiso 1 1 calc R . .
C3 C 0.3515(4) 0.3117(4) 0.73803(18) 0.0367(8) Uani 1 1 d . . .
C4 C 0.4558(4) 0.3192(4) 0.67650(17) 0.0384(8) Uani 1 1 d . . .
H4 H 0.4865 0.4244 0.6684 0.046 Uiso 1 1 calc R . .
C5 C 0.3557(4) 0.1992(5) 0.60622(19) 0.0516(10) Uani 1 1 d . . .
H5A H 0.4256 0.2138 0.5698 0.077 Uiso 1 1 calc R . .
H5B H 0.2536 0.214 0.5928 0.077 Uiso 1 1 calc R . .
H5C H 0.3247 0.0941 0.6118 0.077 Uiso 1 1 calc R . .
C6 C 0.7055(4) 0.2562(4) 0.64280(16) 0.0337(8) Uani 1 1 d . . .
C7 C 0.6989(4) 0.1032(4) 0.62772(18) 0.0385(8) Uani 1 1 d . . .
C8 C 0.7853(4) 0.0587(4) 0.57492(18) 0.0419(9) Uani 1 1 d . . .
H8 H 0.782 -0.0431 0.5646 0.05 Uiso 1 1 calc R . .
C9 C 0.8753(5) 0.1621(5) 0.53777(19) 0.0462(9) Uani 1 1 d . . .
H9 H 0.9302 0.1301 0.5019 0.055 Uiso 1 1 calc R . .
C10 C 0.8830(4) 0.3133(5) 0.55426(19) 0.0471(9) Uani 1 1 d . . .
H10 H 0.946 0.3838 0.5297 0.056 Uiso 1 1 calc R . .
C11 C 0.8000(4) 0.3644(4) 0.60642(17) 0.0375(8) Uani 1 1 d . . .
C12 C 0.8149(4) 0.5320(4) 0.6220(2) 0.0450(9) Uani 1 1 d . . .
H12 H 0.757 0.5495 0.6626 0.054 Uiso 1 1 calc R . .
C13 C 0.7272(5) 0.5607(5) 0.5592(2) 0.0618(11) Uani 1 1 d . . .
H13A H 0.7449 0.6701 0.5694 0.093 Uiso 1 1 calc R . .
H13B H 0.6064 0.4958 0.5509 0.093 Uiso 1 1 calc R . .
H13C H 0.7745 0.5346 0.5175 0.093 Uiso 1 1 calc R . .
C14 C 1.0034(5) 0.6495(5) 0.6430(2) 0.0591(11) Uani 1 1 d . . .
H14A H 1.0095 0.7554 0.6562 0.089 Uiso 1 1 calc R . .
H14B H 1.0618 0.6376 0.6032 0.089 Uiso 1 1 calc R . .
H14C H 1.057 0.629 0.6827 0.089 Uiso 1 1 calc R . .
C15 C 0.6072(4) -0.0138(4) 0.6687(2) 0.0491(9) Uani 1 1 d . . .
H15 H 0.5453 0.0339 0.6998 0.059 Uiso 1 1 calc R . .
C16 C 0.4749(5) -0.1686(5) 0.6198(3) 0.0692(13) Uani 1 1 d . . .
H16A H 0.417 -0.2374 0.648 0.104 Uiso 1 1 calc R . .
H16B H 0.5317 -0.2185 0.5885 0.104 Uiso 1 1 calc R . .
H16C H 0.3929 -0.1473 0.5919 0.104 Uiso 1 1 calc R . .
C17 C 0.7353(6) -0.0422(5) 0.7162(2) 0.0635(12) Uani 1 1 d . . .
H17A H 0.675 -0.1155 0.7423 0.095 Uiso 1 1 calc R . .
H17B H 0.8106 0.056 0.7491 0.095 Uiso 1 1 calc R . .
H17C H 0.8013 -0.0851 0.6873 0.095 Uiso 1 1 calc R . .
C18 C 0.2871(4) 0.1483(4) 0.7523(2) 0.0459(9) Uani 1 1 d . . .
H18A H 0.3832 0.1281 0.7691 0.069 Uiso 1 1 calc R . .
H18B H 0.2232 0.0694 0.709 0.069 Uiso 1 1 calc R . .
H18C H 0.2144 0.1445 0.7878 0.069 Uiso 1 1 calc R . .
C19 C 0.1935(4) 0.3449(5) 0.7185(2) 0.0493(10) Uani 1 1 d . . .
H19A H 0.228 0.4384 0.7015 0.074 Uiso 1 1 calc R . .
H19B H 0.1416 0.3603 0.76 0.074 Uiso 1 1 calc R . .
H19C H 0.1123 0.2567 0.6819 0.074 Uiso 1 1 calc R . .
C20 C 0.7167(4) 0.4919(4) 0.89632(17) 0.0338(8) Uani 1 1 d . . .
C21 C 0.6648(4) 0.4098(4) 0.94853(17) 0.0353(8) Uani 1 1 d . . .
C22 C 0.7509(4) 0.4811(5) 1.01783(18) 0.0440(9) Uani 1 1 d . . .
H22 H 0.7154 0.4302 1.0534 0.053 Uiso 1 1 calc R . .
C23 C 0.8880(4) 0.6258(5) 1.03555(19) 0.0471(9) Uani 1 1 d . . .
H23 H 0.9444 0.6716 1.0826 0.056 Uiso 1 1 calc R . .
C24 C 0.9408(4) 0.7018(4) 0.98388(18) 0.0402(8) Uani 1 1 d . . .
H24 H 1.0351 0.7986 0.9961 0.048 Uiso 1 1 calc R . .
C25 C 0.8573(4) 0.6383(4) 0.91335(17) 0.0351(8) Uani 1 1 d . . .
C26 C 0.9283(4) 0.7295(4) 0.85911(18) 0.0389(8) Uani 1 1 d . . .
H26 H 0.8494 0.675 0.8135 0.047 Uiso 1 1 calc R . .
C27 C 0.9407(5) 0.8975(4) 0.8799(2) 0.0519(10) Uani 1 1 d . . .
H27A H 0.9796 0.9481 0.8428 0.078 Uiso 1 1 calc R . .
H27B H 1.0206 0.9548 0.9236 0.078 Uiso 1 1 calc R . .
H27C H 0.8298 0.8962 0.8863 0.078 Uiso 1 1 calc R . .
C28 C 1.1034(4) 0.7293(5) 0.8478(2) 0.0492(10) Uani 1 1 d . . .
H28A H 1.0916 0.6224 0.8297 0.074 Uiso 1 1 calc R . .
H28B H 1.1814 0.7762 0.8924 0.074 Uiso 1 1 calc R . .
H28C H 1.1473 0.789 0.8142 0.074 Uiso 1 1 calc R . .
C29 C 0.5258(4) 0.2445(4) 0.92886(18) 0.0390(8) Uani 1 1 d . . .
H29 H 0.4382 0.2391 0.8917 0.047 Uiso 1 1 calc R . .
C30 C 0.4378(5) 0.1960(5) 0.9901(2) 0.0508(10) Uani 1 1 d . . .
H30A H 0.3448 0.0937 0.9726 0.076 Uiso 1 1 calc R . .
H30B H 0.394 0.2719 1.0109 0.076 Uiso 1 1 calc R . .
H30C H 0.5189 0.1916 1.0256 0.076 Uiso 1 1 calc R . .
C31 C 0.5996(5) 0.1254(5) 0.8972(2) 0.0501(10) Uani 1 1 d . . .
H31A H 0.5082 0.0224 0.8792 0.075 Uiso 1 1 calc R . .
H31B H 0.6797 0.1223 0.9336 0.075 Uiso 1 1 calc R . .
H31C H 0.6574 0.1568 0.859 0.075 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 0 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -1 4
-1 -3 2
-1 -2 7
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
N2 B1 N1 121.4(3) . . ?
N2 B1 H1 119.3 . . ?
N1 B1 H1 119.3 . . ?
B1 N1 C20 121.4(3) . . ?
B1 N1 C2 120.8(3) . . ?
C20 N1 C2 117.3(2) . . ?
B1 N2 C6 119.6(3) . . ?
B1 N2 C4 121.0(3) . . ?
C6 N2 C4 118.8(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 110.3(3) . . ?
N1 C2 C3 110.7(3) . . ?
C1 C2 C3 114.2(3) . . ?
N1 C2 H2 107.1 . . ?
C1 C2 H2 107.1 . . ?
C3 C2 H2 107.1 . . ?
C18 C3 C19 107.4(3) . . ?
C18 C3 C4 111.5(3) . . ?
C19 C3 C4 109.8(3) . . ?
C18 C3 C2 109.1(3) . . ?
C19 C3 C2 108.5(3) . . ?
C4 C3 C2 110.4(2) . . ?
N2 C4 C5 111.4(3) . . ?
N2 C4 C3 110.3(3) . . ?
C5 C4 C3 113.7(3) . . ?
N2 C4 H4 107 . . ?
C5 C4 H4 107 . . ?
C3 C4 H4 107 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.6(3) . . ?
C7 C6 N2 119.7(3) . . ?
C11 C6 N2 119.6(3) . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 C15 119.0(3) . . ?
C6 C7 C15 122.2(3) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 122.1(3) . . ?
C9 C10 H10 119 . . ?
C11 C10 H10 119 . . ?
C10 C11 C6 118.1(3) . . ?
C10 C11 C12 119.2(3) . . ?
C6 C11 C12 122.7(3) . . ?
C11 C12 C13 111.3(3) . . ?
C11 C12 C14 110.9(3) . . ?
C13 C12 C14 110.7(3) . . ?
C11 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C17 110.6(3) . . ?
C7 C15 C16 112.3(3) . . ?
C17 C15 C16 111.4(4) . . ?
C7 C15 H15 107.4 . . ?
C17 C15 H15 107.4 . . ?
C16 C15 H15 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 H18A 109.5 . . ?
C3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 121.0(3) . . ?
C25 C20 N1 119.9(3) . . ?
C21 C20 N1 119.1(3) . . ?
C22 C21 C20 118.1(3) . . ?
C22 C21 C29 120.7(3) . . ?
C20 C21 C29 121.1(3) . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.7(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C20 117.9(3) . . ?
C24 C25 C26 117.9(3) . . ?
C20 C25 C26 124.1(3) . . ?
C27 C26 C25 112.6(3) . . ?
C27 C26 C28 110.2(3) . . ?
C25 C26 C28 110.6(3) . . ?
C27 C26 H26 107.8 . . ?
C25 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 C30 114.4(3) . . ?
C21 C29 C31 109.8(3) . . ?
C30 C29 C31 109.2(3) . . ?
C21 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
C31 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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
B1 N2 1.396(4) . ?
B1 N1 1.413(5) . ?
B1 H1 1.194 . ?
N1 C20 1.445(4) . ?
N1 C2 1.475(4) . ?
N2 C6 1.444(4) . ?
N2 C4 1.480(4) . ?
C1 C2 1.529(5) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2 C3 1.545(5) . ?
C2 H2 0.98 . ?
C3 C18 1.527(5) . ?
C3 C19 1.536(4) . ?
C3 C4 1.542(5) . ?
C4 C5 1.524(5) . ?
C4 H4 0.98 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 C7 1.392(5) . ?
C6 C11 1.403(5) . ?
C7 C8 1.392(5) . ?
C7 C15 1.512(5) . ?
C8 C9 1.373(5) . ?
C8 H8 0.93 . ?
C9 C10 1.372(5) . ?
C9 H9 0.93 . ?
C10 C11 1.386(5) . ?
C10 H10 0.93 . ?
C11 C12 1.504(5) . ?
C12 C13 1.512(6) . ?
C12 C14 1.533(5) . ?
C12 H12 0.98 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 C17 1.517(5) . ?
C15 C16 1.524(6) . ?
C15 H15 0.98 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 C25 1.400(5) . ?
C20 C21 1.405(5) . ?
C21 C22 1.380(5) . ?
C21 C29 1.509(5) . ?
C22 C23 1.375(5) . ?
C22 H22 0.93 . ?
C23 C24 1.364(5) . ?
C23 H23 0.93 . ?
C24 C25 1.390(5) . ?
C24 H24 0.93 . ?
C25 C26 1.521(5) . ?
C26 C27 1.515(5) . ?
C26 C28 1.528(5) . ?
C26 H26 0.98 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C29 C30 1.517(5) . ?
C29 C31 1.531(5) . ?
C29 H29 0.98 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 B1 N1 C20 -173.9(3) . . . . ?
N2 B1 N1 C2 -2.9(5) . . . . ?
N1 B1 N2 C6 174.7(3) . . . . ?
N1 B1 N2 C4 3.9(5) . . . . ?
B1 N1 C2 C1 -99.2(3) . . . . ?
C20 N1 C2 C1 72.2(3) . . . . ?
B1 N1 C2 C3 28.2(4) . . . . ?
C20 N1 C2 C3 -160.4(3) . . . . ?
N1 C2 C3 C18 69.5(3) . . . . ?
C1 C2 C3 C18 -165.2(3) . . . . ?
N1 C2 C3 C19 -173.7(3) . . . . ?
C1 C2 C3 C19 -48.5(4) . . . . ?
N1 C2 C3 C4 -53.3(4) . . . . ?
C1 C2 C3 C4 71.9(3) . . . . ?
B1 N2 C4 C5 -157.3(3) . . . . ?
C6 N2 C4 C5 31.8(4) . . . . ?
B1 N2 C4 C3 -29.9(4) . . . . ?
C6 N2 C4 C3 159.1(3) . . . . ?
C18 C3 C4 N2 -67.5(3) . . . . ?
C19 C3 C4 N2 173.6(3) . . . . ?
C2 C3 C4 N2 54.0(4) . . . . ?
C18 C3 C4 C5 58.6(4) . . . . ?
C19 C3 C4 C5 -60.3(4) . . . . ?
C2 C3 C4 C5 -179.9(3) . . . . ?
B1 N2 C6 C7 84.0(4) . . . . ?
C4 N2 C6 C7 -104.9(3) . . . . ?
B1 N2 C6 C11 -94.2(4) . . . . ?
C4 N2 C6 C11 76.9(4) . . . . ?
C11 C6 C7 C8 -1.2(4) . . . . ?
N2 C6 C7 C8 -179.4(3) . . . . ?
C11 C6 C7 C15 176.4(3) . . . . ?
N2 C6 C7 C15 -1.8(4) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C15 C7 C8 C9 -177.9(3) . . . . ?
C7 C8 C9 C10 1.4(5) . . . . ?
C8 C9 C10 C11 -1.3(5) . . . . ?
C9 C10 C11 C6 -0.1(5) . . . . ?
C9 C10 C11 C12 179.7(3) . . . . ?
C7 C6 C11 C10 1.3(4) . . . . ?
N2 C6 C11 C10 179.6(3) . . . . ?
C7 C6 C11 C12 -178.4(3) . . . . ?
N2 C6 C11 C12 -0.2(4) . . . . ?
C10 C11 C12 C13 66.5(4) . . . . ?
C6 C11 C12 C13 -113.7(4) . . . . ?
C10 C11 C12 C14 -57.2(4) . . . . ?
C6 C11 C12 C14 122.5(3) . . . . ?
C8 C7 C15 C17 68.4(4) . . . . ?
C6 C7 C15 C17 -109.1(4) . . . . ?
C8 C7 C15 C16 -56.7(4) . . . . ?
C6 C7 C15 C16 125.7(4) . . . . ?
B1 N1 C20 C25 70.6(4) . . . . ?
C2 N1 C20 C25 -100.7(3) . . . . ?
B1 N1 C20 C21 -107.9(3) . . . . ?
C2 N1 C20 C21 80.8(4) . . . . ?
C25 C20 C21 C22 3.2(5) . . . . ?
N1 C20 C21 C22 -178.2(3) . . . . ?
C25 C20 C21 C29 -173.3(3) . . . . ?
N1 C20 C21 C29 5.2(4) . . . . ?
C20 C21 C22 C23 -2.4(5) . . . . ?
C29 C21 C22 C23 174.1(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C25 1.3(5) . . . . ?
C23 C24 C25 C20 -0.5(5) . . . . ?
C23 C24 C25 C26 -178.4(3) . . . . ?
C21 C20 C25 C24 -1.8(5) . . . . ?
N1 C20 C25 C24 179.7(3) . . . . ?
C21 C20 C25 C26 176.0(3) . . . . ?
N1 C20 C25 C26 -2.5(5) . . . . ?
C24 C25 C26 C27 -55.9(4) . . . . ?
C20 C25 C26 C27 126.3(3) . . . . ?
C24 C25 C26 C28 67.9(4) . . . . ?
C20 C25 C26 C28 -109.9(4) . . . . ?
C22 C21 C29 C30 25.7(4) . . . . ?
C20 C21 C29 C30 -157.9(3) . . . . ?
C22 C21 C29 C31 -97.6(4) . . . . ?
C20 C21 C29 C31 78.9(4) . . . . ?
