#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/77/7107782.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_7107782
loop_
_publ_author_name
'Sarah Robinson'
'Jonathan McMaster'
'William Lewis'
'Alexander J. Blake'
'Stephen T. Liddle'
_publ_section_title
;
 Alkali-metal mediated reactivity of a diaminobromoborane: mono- and
 bis-borylation of naphthalene versus boryl lithium or hydroborane
 formation
;
_journal_name_full               Chem.Commun.
_journal_page_first              5769
_journal_paper_doi               10.1039/c2cc31758c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C82 H106 B2 N4'
_chemical_formula_sum            'C82 H106 B2 N4'
_chemical_formula_weight         1169.33
_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, Me from difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                116.671(5)
_cell_angle_beta                 90.773(4)
_cell_angle_gamma                96.829(4)
_cell_formula_units_Z            1
_cell_length_a                   8.9943(4)
_cell_length_b                   15.0193(8)
_cell_length_c                   15.0285(7)
_cell_measurement_reflns_used    5714
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.29
_cell_measurement_theta_min      3.3
_cell_volume                     1796.17(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12346
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       rod
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.30
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.183P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.231
_refine_ls_wR_factor_ref         0.248
_reflns_number_gt                4448
_reflns_number_total             6450
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2cc31758c.txt
_cod_data_source_block           LISRLB
_cod_original_cell_volume        1796.16(17)
_cod_database_code               7107782
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
B1 B 0.1843(3) 0.7464(2) 0.3677(2) 0.0216(6) Uani 1 1 d .
N1 N 0.1653(3) 0.69348(17) 0.26011(16) 0.0200(5) Uani 1 1 d .
N2 N 0.0833(3) 0.68764(17) 0.40121(16) 0.0192(5) Uani 1 1 d .
C1 C 0.0564(3) 0.6091(2) 0.2315(2) 0.0210(6) Uani 1 1 d .
C2 C -0.0022(3) 0.5378(2) 0.1372(2) 0.0259(6) Uani 1 1 d .
H2 H 0.0341 0.5399 0.0790 0.031 Uiso 1 1 calc R
C3 C -0.1154(4) 0.4629(2) 0.1298(2) 0.0278(6) Uani 1 1 d .
H3 H -0.1579 0.4135 0.0659 0.033 Uiso 1 1 calc R
C4 C -0.1673(3) 0.4597(2) 0.2153(2) 0.0266(6) Uani 1 1 d .
H4 H -0.2450 0.4081 0.2089 0.032 Uiso 1 1 calc R
C5 C -0.1072(3) 0.5310(2) 0.3102(2) 0.0230(6) Uani 1 1 d .
H5 H -0.1424 0.5281 0.3683 0.028 Uiso 1 1 calc R
C6 C 0.0050(3) 0.6061(2) 0.3176(2) 0.0198(6) Uani 1 1 d .
C7 C 0.2332(3) 0.7165(2) 0.18524(19) 0.0208(6) Uani 1 1 d .
C8 C 0.3756(3) 0.6895(2) 0.1568(2) 0.0232(6) Uani 1 1 d .
C9 C 0.4408(3) 0.7184(2) 0.0878(2) 0.0245(6) Uani 1 1 d .
H9 H 0.5360 0.6995 0.0660 0.029 Uiso 1 1 calc R
C10 C 0.3713(3) 0.7736(2) 0.0501(2) 0.0251(6) Uani 1 1 d .
C11 C 0.2291(3) 0.7959(2) 0.0776(2) 0.0245(6) Uani 1 1 d .
H11 H 0.1793 0.8316 0.0505 0.029 Uiso 1 1 calc R
C12 C 0.1564(3) 0.7672(2) 0.1446(2) 0.0227(6) Uani 1 1 d .
C13 C 0.4568(4) 0.6328(2) 0.1997(2) 0.0281(6) Uani 1 1 d .
H13 H 0.4262 0.6533 0.2692 0.034 Uiso 1 1 calc R
C14 C 0.4092(4) 0.5187(3) 0.1396(3) 0.0380(8) Uani 1 1 d .
H14A H 0.3005 0.5030 0.1407 0.057 Uiso 1 1 calc R
H14B H 0.4616 0.4838 0.1693 0.057 Uiso 1 1 calc R
H14C H 0.4350 0.4966 0.0704 0.057 Uiso 1 1 calc R
C15 C 0.6265(4) 0.6571(3) 0.2059(2) 0.0340(7) Uani 1 1 d .
H15A H 0.6726 0.6224 0.2387 0.051 Uiso 1 1 calc R
H15C H 0.6561 0.7299 0.2447 0.051 Uiso 1 1 calc R
H15B H 0.6604 0.6346 0.1385 0.051 Uiso 1 1 calc R
C16 C 0.4557(4) 0.8093(3) -0.0178(3) 0.0332(7) Uani 1 1 d .
H16 H 0.5176 0.7562 -0.0589 0.040 Uiso 1 1 calc R
C17 C 0.3548(4) 0.8262(3) -0.0891(3) 0.0400(8) Uani 1 1 d .
H17A H 0.2806 0.7662 -0.1254 0.060 Uiso 1 1 calc R
H17C H 0.4159 0.8390 -0.1368 0.060 Uiso 1 1 calc R
H17B H 0.3030 0.8843 -0.0512 0.060 Uiso 1 1 calc R
C18 C 0.5630(4) 0.9050(3) 0.0455(3) 0.0445(9) Uani 1 1 d .
H18B H 0.5052 0.9594 0.0845 0.067 Uiso 1 1 calc R
H18C H 0.6246 0.9240 0.0018 0.067 Uiso 1 1 calc R
H18A H 0.6281 0.8932 0.0908 0.067 Uiso 1 1 calc R
C19 C -0.0009(3) 0.7912(2) 0.1707(2) 0.0278(6) Uani 1 1 d .
H19 H -0.0457 0.7456 0.1984 0.033 Uiso 1 1 calc R
C20 C -0.1015(4) 0.7712(4) 0.0800(3) 0.0469(10) Uani 1 1 d .
H20C H -0.0629 0.8167 0.0524 0.070 Uiso 1 1 calc R
H20B H -0.2037 0.7827 0.0995 0.070 Uiso 1 1 calc R
H20A H -0.1028 0.7014 0.0294 0.070 Uiso 1 1 calc R
C21 C 0.0038(5) 0.8994(3) 0.2525(3) 0.0490(10) Uani 1 1 d .
H21A H 0.0642 0.9086 0.3115 0.073 Uiso 1 1 calc R
H21B H -0.0985 0.9126 0.2703 0.073 Uiso 1 1 calc R
H21C H 0.0486 0.9462 0.2280 0.073 Uiso 1 1 calc R
C22 C 0.0424(3) 0.7060(2) 0.49999(19) 0.0195(6) Uani 1 1 d .
C23 C 0.1347(3) 0.6813(2) 0.5594(2) 0.0204(6) Uani 1 1 d .
C24 C 0.0927(3) 0.7021(2) 0.6550(2) 0.0227(6) Uani 1 1 d .
H24 H 0.1537 0.6863 0.6965 0.027 Uiso 1 1 calc R
C25 C -0.0362(3) 0.7455(2) 0.6914(2) 0.0255(6) Uani 1 1 d D
C26 C -0.1245(3) 0.7680(2) 0.6302(2) 0.0243(6) Uani 1 1 d .
H26 H -0.2125 0.7975 0.6547 0.029 Uiso 1 1 calc R
C27 C -0.0885(3) 0.7487(2) 0.5335(2) 0.0213(6) Uani 1 1 d .
C28 C 0.2773(3) 0.6360(2) 0.5213(2) 0.0247(6) Uani 1 1 d .
H28 H 0.3255 0.6712 0.4840 0.030 Uiso 1 1 calc R
C29 C 0.2425(4) 0.5235(2) 0.4472(2) 0.0327(7) Uani 1 1 d .
H29C H 0.1907 0.4870 0.4805 0.049 Uiso 1 1 calc R
H29B H 0.3365 0.4968 0.4239 0.049 Uiso 1 1 calc R
H29A H 0.1782 0.5151 0.3901 0.049 Uiso 1 1 calc R
C30 C 0.3920(3) 0.6512(3) 0.6050(2) 0.0300(7) Uani 1 1 d .
H30B H 0.3535 0.6106 0.6378 0.045 Uiso 1 1 calc R
H30C H 0.4091 0.7224 0.6539 0.045 Uiso 1 1 calc R
H30A H 0.4868 0.6303 0.5766 0.045 Uiso 1 1 calc R
C31 C -0.0742(3) 0.7698(2) 0.7979(2) 0.0288(7) Uani 1 1 d D
H31 H 0.0025 0.7449 0.8267 0.035 Uiso 1 1 calc R
C32 C -0.0634(5) 0.8826(3) 0.8625(2) 0.0471(9) Uani 1 1 d .
H32A H 0.0371 0.9151 0.8611 0.071 Uiso 1 1 calc R
H32C H -0.0820 0.8966 0.9313 0.071 Uiso 1 1 calc R
H32B H -0.1386 0.9091 0.8367 0.071 Uiso 1 1 calc R
C33 C -0.2274(4) 0.7162(3) 0.8005(3) 0.0465(9) Uani 1 1 d .
H33B H -0.3054 0.7401 0.7740 0.070 Uiso 1 1 calc R
H33C H -0.2450 0.7305 0.8695 0.070 Uiso 1 1 calc R
H33A H -0.2305 0.6435 0.7596 0.070 Uiso 1 1 calc R
C34 C -0.1837(3) 0.7791(2) 0.4703(2) 0.0249(6) Uani 1 1 d .
H34 H -0.1561 0.7436 0.3998 0.030 Uiso 1 1 calc R
C35 C -0.1476(4) 0.8922(3) 0.5046(3) 0.0377(8) Uani 1 1 d .
H35C H -0.1789 0.9290 0.5723 0.057 Uiso 1 1 calc R
H35B H -0.2013 0.9101 0.4590 0.057 Uiso 1 1 calc R
H35A H -0.0392 0.9102 0.5043 0.057 Uiso 1 1 calc R
C36 C -0.3519(3) 0.7496(3) 0.4713(2) 0.0324(7) Uani 1 1 d .
H36A H -0.3740 0.6765 0.4462 0.049 Uiso 1 1 calc R
H36B H -0.4076 0.7699 0.4285 0.049 Uiso 1 1 calc R
H36C H -0.3819 0.7834 0.5397 0.049 Uiso 1 1 calc R
C37 C 0.4059(3) 0.9748(2) 0.5970(2) 0.0240(6) Uani 1 1 d .
H37 H 0.4096 1.0022 0.6677 0.029 Uiso 1 1 calc R
C38 C 0.3039(3) 0.8914(2) 0.5401(2) 0.0249(6) Uani 1 1 d .
H38 H 0.2383 0.8631 0.5726 0.030 Uiso 1 1 calc R
C39 C 0.2935(3) 0.8460(2) 0.4334(2) 0.0218(6) Uani 1 1 d .
C40 C 0.3895(3) 0.8928(2) 0.3899(2) 0.0223(6) Uani 1 1 d .
H40 H 0.3840 0.8655 0.3192 0.027 Uiso 1 1 calc R
C41 C 0.4945(3) 0.9791(2) 0.4471(2) 0.0212(6) Uani 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
N2 B1 N1 105.1(2) . .
N2 B1 C39 127.9(3) . .
N1 B1 C39 127.0(3) . .
C1 N1 C7 119.9(2) . .
C1 N1 B1 109.0(2) . .
C7 N1 B1 131.1(2) . .
C6 N2 B1 108.8(2) . .
C6 N2 C22 119.4(2) . .
B1 N2 C22 131.4(2) . .
C2 C1 N1 130.1(3) . .
C2 C1 C6 121.4(3) . .
N1 C1 C6 108.5(2) . .
C1 C2 C3 118.3(3) . .
C1 C2 H2 120.9 . .
C3 C2 H2 120.9 . .
C2 C3 C4 120.6(3) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C3 C4 C5 121.2(3) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 118.3(3) . .
C6 C5 H5 120.8 . .
C4 C5 H5 120.8 . .
C5 C6 C1 120.3(3) . .
C5 C6 N2 131.1(2) . .
C1 C6 N2 108.6(2) . .
C12 C7 C8 122.0(2) . .
C12 C7 N1 119.0(2) . .
C8 C7 N1 119.1(2) . .
C9 C8 C7 117.1(3) . .
C9 C8 C13 121.3(3) . .
C7 C8 C13 121.7(2) . .
C10 C9 C8 122.4(3) . .
C10 C9 H9 118.8 . .
C8 C9 H9 118.8 . .
C11 C10 C9 118.6(3) . .
C11 C10 C16 122.5(3) . .
C9 C10 C16 119.0(3) . .
C10 C11 C12 121.7(3) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C7 C12 C11 118.1(3) . .
C7 C12 C19 122.1(2) . .
C11 C12 C19 119.8(3) . .
C8 C13 C15 113.1(2) . .
C8 C13 C14 110.9(3) . .
C15 C13 C14 109.9(3) . .
C8 C13 H13 107.6 . .
C15 C13 H13 107.6 . .
C14 C13 H13 107.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
H15C C15 H15B 109.5 . .
C17 C16 C10 114.2(3) . .
C17 C16 C18 110.0(3) . .
C10 C16 C18 109.6(3) . .
C17 C16 H16 107.6 . .
C10 C16 H16 107.6 . .
C18 C16 H16 107.6 . .
C16 C17 H17A 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
H17C C17 H17B 109.5 . .
C16 C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C18 H18A 109.5 . .
H18B C18 H18A 109.5 . .
H18C C18 H18A 109.5 . .
C12 C19 C20 112.4(3) . .
C12 C19 C21 110.7(3) . .
C20 C19 C21 111.5(3) . .
C12 C19 H19 107.3 . .
C20 C19 H19 107.3 . .
C21 C19 H19 107.3 . .
C19 C20 H20C 109.5 . .
C19 C20 H20B 109.5 . .
H20C C20 H20B 109.5 . .
C19 C20 H20A 109.5 . .
H20C C20 H20A 109.5 . .
H20B C20 H20A 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C27 C22 C23 122.1(2) . .
C27 C22 N2 118.4(2) . .
C23 C22 N2 119.5(2) . .
C24 C23 C22 117.6(2) . .
C24 C23 C28 121.5(2) . .
C22 C23 C28 120.8(2) . .
C23 C24 C25 122.0(3) . .
C23 C24 H24 119.0 . .
C25 C24 H24 119.0 . .
C26 C25 C24 118.6(2) . .
C26 C25 C31 121.6(3) . .
C24 C25 C31 119.8(3) . .
C25 C26 C27 122.1(3) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C22 C27 C26 117.5(3) . .
C22 C27 C34 121.6(2) . .
C26 C27 C34 120.8(3) . .
C23 C28 C30 113.4(2) . .
C23 C28 C29 111.6(2) . .
C30 C28 C29 109.9(2) . .
C23 C28 H28 107.2 . .
C30 C28 H28 107.2 . .
C29 C28 H28 107.2 . .
C28 C29 H29C 109.5 . .
C28 C29 H29B 109.5 . .
H29C C29 H29B 109.5 . .
C28 C29 H29A 109.5 . .
H29C C29 H29A 109.5 . .
H29B C29 H29A 109.5 . .
C28 C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C30 H30A 109.5 . .
H30B C30 H30A 109.5 . .
H30C C30 H30A 109.5 . .
C32 C31 C33 111.1(3) . .
C32 C31 C25 110.9(3) . .
C33 C31 C25 112.0(3) . .
C32 C31 H31 107.5 . .
C33 C31 H31 107.5 . .
C25 C31 H31 107.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
H32C C32 H32B 109.5 . .
C31 C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C33 H33A 109.5 . .
H33B C33 H33A 109.5 . .
H33C C33 H33A 109.5 . .
C27 C34 C36 112.9(2) . .
C27 C34 C35 110.0(2) . .
C36 C34 C35 110.4(3) . .
C27 C34 H34 107.8 . .
C36 C34 H34 107.8 . .
C35 C34 H34 107.8 . .
C34 C35 H35C 109.5 . .
C34 C35 H35B 109.5 . .
H35C C35 H35B 109.5 . .
C34 C35 H35A 109.5 . .
H35C C35 H35A 109.5 . .
H35B C35 H35A 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C41 121.6(3) . 2_676
C38 C37 H37 119.2 . .
C41 C37 H37 119.2 2_676 .
C37 C38 C39 122.0(3) . .
C37 C38 H38 119.0 . .
C39 C38 H38 119.0 . .
C40 C39 C38 116.4(3) . .
C40 C39 B1 121.4(2) . .
C38 C39 B1 122.2(2) . .
C39 C40 C41 122.5(3) . .
C39 C40 H40 118.7 . .
C41 C40 H40 118.7 . .
C40 C41 C37 122.6(3) . 2_676
C40 C41 C41 119.8(3) . 2_676
C37 C41 C41 117.6(3) 2_676 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N1 1.443(4) .
B1 N2 1.441(4) .
B1 C39 1.573(4) .
N1 C1 1.397(4) .
N1 C7 1.441(3) .
N2 C6 1.402(4) .
N2 C22 1.445(3) .
C1 C2 1.385(4) .
C1 C6 1.399(4) .
C2 C3 1.387(4) .
C2 H2 0.9500 .
C3 C4 1.392(4) .
C3 H3 0.9500 .
C4 C5 1.393(4) .
C4 H4 0.9500 .
C5 C6 1.385(4) .
C5 H5 0.9500 .
C7 C12 1.400(4) .
C7 C8 1.404(4) .
C8 C9 1.403(4) .
C8 C13 1.517(4) .
C9 C10 1.391(4) .
C9 H9 0.9500 .
C10 C11 1.383(4) .
C10 C16 1.523(4) .
C11 C12 1.402(4) .
C11 H11 0.9500 .
C12 C19 1.515(4) .
C13 C15 1.518(4) .
C13 C14 1.537(5) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15C 0.9800 .
C15 H15B 0.9800 .
C16 C17 1.520(5) .
C16 C18 1.523(5) .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17C 0.9800 .
C17 H17B 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C18 H18A 0.9800 .
C19 C20 1.517(5) .
C19 C21 1.530(5) .
C19 H19 1.0000 .
C20 H20C 0.9800 .
C20 H20B 0.9800 .
C20 H20A 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.400(4) .
C22 C23 1.405(4) .
C23 C24 1.393(4) .
C23 C28 1.522(4) .
C24 C25 1.394(4) .
C24 H24 0.9500 .
C25 C26 1.384(4) .
C25 C31 1.527(4) .
C26 C27 1.400(4) .
C26 H26 0.9500 .
C27 C34 1.518(4) .
C28 C30 1.533(4) .
C28 C29 1.538(4) .
C28 H28 1.0000 .
C29 H29C 0.9800 .
C29 H29B 0.9800 .
C29 H29A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30 H30A 0.9800 .
C31 C32 1.519(5) .
C31 C33 1.521(5) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32C 0.9800 .
C32 H32B 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33 H33A 0.9800 .
C34 C36 1.527(4) .
C34 C35 1.529(4) .
C34 H34 1.0000 .
C35 H35C 0.9800 .
C35 H35B 0.9800 .
C35 H35A 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.373(4) .
C37 C41 1.414(4) 2_676
C37 H37 0.9500 .
C38 C39 1.429(4) .
C38 H38 0.9500 .
C39 C40 1.396(4) .
C40 C41 1.413(4) .
C40 H40 0.9500 .
C41 C37 1.414(4) 2_676
C41 C41 1.421(6) 2_676
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 B1 N1 C1 1.2(3) . .
C39 B1 N1 C1 -179.4(3) . .
N2 B1 N1 C7 178.5(3) . .
C39 B1 N1 C7 -2.1(5) . .
N1 B1 N2 C6 -1.9(3) . .
C39 B1 N2 C6 178.7(3) . .
N1 B1 N2 C22 -174.1(3) . .
C39 B1 N2 C22 6.5(5) . .
C7 N1 C1 C2 0.5(5) . .
B1 N1 C1 C2 178.1(3) . .
C7 N1 C1 C6 -177.7(2) . .
B1 N1 C1 C6 -0.1(3) . .
N1 C1 C2 C3 -177.3(3) . .
C6 C1 C2 C3 0.7(4) . .
C1 C2 C3 C4 -0.5(5) . .
C2 C3 C4 C5 -0.1(5) . .
C3 C4 C5 C6 0.6(4) . .
C4 C5 C6 C1 -0.4(4) . .
C4 C5 C6 N2 178.7(3) . .
C2 C1 C6 C5 -0.2(4) . .
N1 C1 C6 C5 178.2(2) . .
C2 C1 C6 N2 -179.5(3) . .
N1 C1 C6 N2 -1.1(3) . .
B1 N2 C6 C5 -177.3(3) . .
C22 N2 C6 C5 -4.0(4) . .
B1 N2 C6 C1 1.9(3) . .
C22 N2 C6 C1 175.2(2) . .
C1 N1 C7 C12 81.5(3) . .
B1 N1 C7 C12 -95.5(4) . .
C1 N1 C7 C8 -99.9(3) . .
B1 N1 C7 C8 83.1(4) . .
C12 C7 C8 C9 2.1(4) . .
N1 C7 C8 C9 -176.5(2) . .
C12 C7 C8 C13 -178.8(3) . .
N1 C7 C8 C13 2.6(4) . .
C7 C8 C9 C10 1.6(4) . .
C13 C8 C9 C10 -177.6(3) . .
C8 C9 C10 C11 -3.6(4) . .
C8 C9 C10 C16 174.9(3) . .
C9 C10 C11 C12 2.1(4) . .
C16 C10 C11 C12 -176.4(3) . .
C8 C7 C12 C11 -3.5(4) . .
N1 C7 C12 C11 175.1(2) . .
C8 C7 C12 C19 176.5(3) . .
N1 C7 C12 C19 -4.9(4) . .
C10 C11 C12 C7 1.3(4) . .
C10 C11 C12 C19 -178.6(3) . .
C9 C8 C13 C15 29.4(4) . .
C7 C8 C13 C15 -149.7(3) . .
C9 C8 C13 C14 -94.6(3) . .
C7 C8 C13 C14 86.3(3) . .
C11 C10 C16 C17 -27.1(4) . .
C9 C10 C16 C17 154.4(3) . .
C11 C10 C16 C18 96.8(4) . .
C9 C10 C16 C18 -81.6(3) . .
C7 C12 C19 C20 -137.1(3) . .
C11 C12 C19 C20 42.8(4) . .
C7 C12 C19 C21 97.5(3) . .
C11 C12 C19 C21 -82.6(4) . .
C6 N2 C22 C27 -75.6(3) . .
B1 N2 C22 C27 95.9(3) . .
C6 N2 C22 C23 104.9(3) . .
B1 N2 C22 C23 -83.6(4) . .
C27 C22 C23 C24 -0.8(4) . .
N2 C22 C23 C24 178.7(2) . .
C27 C22 C23 C28 -179.3(2) . .
N2 C22 C23 C28 0.2(4) . .
C22 C23 C24 C25 0.2(4) . .
C28 C23 C24 C25 178.7(3) . .
C23 C24 C25 C26 0.2(4) . .
C23 C24 C25 C31 -178.0(3) . .
C24 C25 C26 C27 0.0(4) . .
C31 C25 C26 C27 178.1(3) . .
C23 C22 C27 C26 0.9(4) . .
N2 C22 C27 C26 -178.6(2) . .
C23 C22 C27 C34 177.3(2) . .
N2 C22 C27 C34 -2.2(4) . .
C25 C26 C27 C22 -0.5(4) . .
C25 C26 C27 C34 -177.0(3) . .
C24 C23 C28 C30 -20.6(4) . .
C22 C23 C28 C30 157.8(3) . .
C24 C23 C28 C29 104.1(3) . .
C22 C23 C28 C29 -77.4(3) . .
C26 C25 C31 C32 -64.5(4) . .
C24 C25 C31 C32 113.6(3) . .
C26 C25 C31 C33 60.3(4) . .
C24 C25 C31 C33 -121.6(3) . .
C22 C27 C34 C36 137.1(3) . .
C26 C27 C34 C36 -46.6(4) . .
C22 C27 C34 C35 -99.1(3) . .
C26 C27 C34 C35 77.2(3) . .
C41 C37 C38 C39 0.6(5) 2_676 .
C37 C38 C39 C40 -2.0(4) . .
C37 C38 C39 B1 175.9(3) . .
N2 B1 C39 C40 177.6(3) . .
N1 B1 C39 C40 -1.7(4) . .
N2 B1 C39 C38 -0.1(5) . .
N1 B1 C39 C38 -179.4(3) . .
C38 C39 C40 C41 1.5(4) . .
B1 C39 C40 C41 -176.4(3) . .
C39 C40 C41 C37 178.6(3) . 2_676
C39 C40 C41 C41 0.3(5) . 2_676
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 102453493
