#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:46:55 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178963 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/92/4119274.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_4119274
loop_
_publ_author_name
'Holger Braunschweig'
'Alexander Damme'
'Rian D. Dewhurst'
'Sundargopal Ghosh'
'Thomas Kramer'
'Bernd Pfaffinger'
'Krzysztof Radacki'
'Alfredo Vargas'
_publ_contact_author_address
; Institut für Anorganische Chemie
Universität Würzburg
Am Hubland
97074 Würzburg, Germany
;
_publ_contact_author_email       H.Braunschweig@mail.uni-wuerzburg.de
_publ_contact_author_fax         +49-931-3184623
_publ_contact_author_name        'Prof. Dr. Holger Braunschweig'
_publ_contact_author_phone       +49-931-3185260
_publ_section_title
;
 Electronic and Structural Effects of Stepwise Borylation and
 Quaternization on Borirene Aromaticity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1903
_journal_page_last               1911
_journal_paper_doi               10.1021/ja3110126
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C33 H37 B N2, C7 H8'
_chemical_formula_sum            'C40 H45 B N2'
_chemical_formula_weight         564.59
_chemical_name_common
;
?
;
_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                78.514(4)
_cell_angle_beta                 72.072(3)
_cell_angle_gamma                76.311(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9744(8)
_cell_length_b                   11.7456(9)
_cell_length_c                   13.8486(11)
_cell_measurement_reflns_used    8145
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.22
_cell_volume                     1634.7(2)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            65651
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6706
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0533
_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)+(0.0653P)²+1.0178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                5507
_reflns_number_total             6706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3110126_si_001_5.cif
_cod_data_source_block           05
_cod_database_code               4119274
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 0.82385(17) 0.29406(16) 0.16707(14) 0.0194(4) Uani 1 1 d U
C2 C 0.73236(15) 0.41038(14) 0.20829(13) 0.0205(3) Uani 1 1 d U
C3 C 0.71613(15) 0.31010(14) 0.27050(13) 0.0208(3) Uani 1 1 d U
C1_1 C 0.68148(16) 0.53777(14) 0.19885(12) 0.0203(3) Uani 1 1 d U
C2_1 C 0.76110(16) 0.61685(15) 0.19669(12) 0.0218(3) Uani 1 1 d U
C3_1 C 0.71488(17) 0.73771(15) 0.18284(13) 0.0233(4) Uani 1 1 d U
H3_1 H 0.7691 0.7901 0.1824 0.028 Uiso 1 1 calc R
C4_1 C 0.59094(17) 0.78449(15) 0.16952(13) 0.0249(4) Uani 1 1 d U
C5_1 C 0.51351(17) 0.70574(15) 0.17145(14) 0.0257(4) Uani 1 1 d U
H5_1 H 0.4288 0.7360 0.1626 0.031 Uiso 1 1 calc R
C6_1 C 0.55597(16) 0.58402(15) 0.18594(13) 0.0236(4) Uani 1 1 d U
C7_1 C 0.89610(17) 0.56855(16) 0.20891(15) 0.0300(4) Uani 1 1 d U
H7A_1 H 0.9401 0.6342 0.2028 0.045 Uiso 1 1 calc R
H7B_1 H 0.9458 0.5187 0.1555 0.045 Uiso 1 1 calc R
H7C_1 H 0.8903 0.5213 0.2764 0.045 Uiso 1 1 calc R
C8_1 C 0.5428(2) 0.91627(16) 0.15257(16) 0.0344(4) Uani 1 1 d U
H8A_1 H 0.4969 0.9445 0.2187 0.052 Uiso 1 1 calc R
H8B_1 H 0.4832 0.9340 0.1092 0.052 Uiso 1 1 calc R
H8C_1 H 0.6172 0.9560 0.1188 0.052 Uiso 1 1 calc R
C9_1 C 0.46886(18) 0.50237(16) 0.18445(16) 0.0321(4) Uani 1 1 d U
H9A_1 H 0.4307 0.4674 0.2546 0.048 Uiso 1 1 calc R
H9B_1 H 0.5204 0.4394 0.1435 0.048 Uiso 1 1 calc R
H9C_1 H 0.3990 0.5474 0.1542 0.048 Uiso 1 1 calc R
C1_2 C 0.63568(16) 0.27302(15) 0.37247(13) 0.0218(3) Uani 1 1 d U
C2_2 C 0.65351(18) 0.15527(16) 0.41665(14) 0.0304(4) Uani 1 1 d U
H2_2 H 0.7198 0.0986 0.3804 0.036 Uiso 1 1 calc R
C3_2 C 0.5761(2) 0.11941(19) 0.51269(15) 0.0398(5) Uani 1 1 d U
H3_2 H 0.5888 0.0384 0.5411 0.048 Uiso 1 1 calc R
C4_2 C 0.4807(2) 0.20028(19) 0.56725(15) 0.0370(5) Uani 1 1 d U
H4_2 H 0.4274 0.1754 0.6329 0.044 Uiso 1 1 calc R
C5_2 C 0.46345(19) 0.31827(18) 0.52538(15) 0.0358(4) Uani 1 1 d U
H5_2 H 0.3991 0.3748 0.5632 0.043 Uiso 1 1 calc R
C6_2 C 0.53893(17) 0.35448(17) 0.42909(14) 0.0292(4) Uani 1 1 d U
H6_2 H 0.5251 0.4356 0.4009 0.035 Uiso 1 1 calc R
C1_3 C 0.81921(14) 0.23720(14) 0.07200(12) 0.0188(3) Uani 1 1 d U
C2_3 C 0.80712(15) 0.30651(14) -0.02150(13) 0.0200(3) Uani 1 1 d U
C3_3 C 0.80879(16) 0.25367(15) -0.10374(13) 0.0227(3) Uani 1 1 d U
H3_3 H 0.8019 0.3023 -0.1662 0.027 Uiso 1 1 calc R
C4_3 C 0.82020(16) 0.13224(15) -0.09721(13) 0.0233(4) Uani 1 1 d U
C5_3 C 0.83122(16) 0.06362(15) -0.00539(13) 0.0229(3) Uani 1 1 d U
H5_3 H 0.8387 -0.0196 0.0010 0.028 Uiso 1 1 calc R
C6_3 C 0.83157(15) 0.11366(14) 0.07786(13) 0.0202(3) Uani 1 1 d U
C7_3 C 0.79235(17) 0.43951(15) -0.03538(13) 0.0245(4) Uani 1 1 d U
H7A_3 H 0.8078 0.4703 -0.1084 0.037 Uiso 1 1 calc R
H7B_3 H 0.8557 0.4604 -0.0085 0.037 Uiso 1 1 calc R
H7C_3 H 0.7039 0.4740 0.0017 0.037 Uiso 1 1 calc R
C8_3 C 0.82524(19) 0.07682(17) -0.18831(15) 0.0328(4) Uani 1 1 d U
H8A_3 H 0.9097 0.0793 -0.2393 0.049 Uiso 1 1 calc R
H8B_3 H 0.7551 0.1208 -0.2187 0.049 Uiso 1 1 calc R
H8C_3 H 0.8142 -0.0056 -0.1659 0.049 Uiso 1 1 calc R
C9_3 C 0.84372(17) 0.03192(15) 0.17482(13) 0.0248(4) Uani 1 1 d U
H9A_3 H 0.7566 0.0236 0.2193 0.037 Uiso 1 1 calc R
H9B_3 H 0.8889 0.0649 0.2106 0.037 Uiso 1 1 calc R
H9C_3 H 0.8936 -0.0458 0.1575 0.037 Uiso 1 1 calc R
N1_4 N 0.97325(13) 0.27069(11) 0.17265(10) 0.0192(3) Uani 1 1 d U
C2_4 C 1.07422(15) 0.27275(13) 0.08694(12) 0.0194(3) Uani 1 1 d U
H2_4 H 1.0560 0.2831 0.0226 0.023 Uiso 1 1 calc R
C3_4 C 1.20135(16) 0.26077(14) 0.08755(13) 0.0202(3) Uani 1 1 d U
H3_4 H 1.2682 0.2640 0.0248 0.024 Uiso 1 1 calc R
C4_4 C 1.23285(16) 0.24364(14) 0.18158(13) 0.0214(3) Uani 1 1 d U
C5_4 C 1.12696(17) 0.24104(15) 0.27067(13) 0.0243(4) Uani 1 1 d U
H5_4 H 1.1418 0.2296 0.3363 0.029 Uiso 1 1 calc R
C6_4 C 1.00261(17) 0.25502(15) 0.26264(13) 0.0229(3) Uani 1 1 d U
H6_4 H 0.9333 0.2536 0.3239 0.027 Uiso 1 1 calc R
N7_4 N 1.35741(14) 0.22951(13) 0.18557(11) 0.0255(3) Uani 1 1 d U
C8_4 C 1.46378(16) 0.23202(16) 0.09159(14) 0.0277(4) Uani 1 1 d U
H8A_4 H 1.4674 0.1679 0.0545 0.041 Uiso 1 1 calc R
H8B_4 H 1.5464 0.2217 0.1086 0.041 Uiso 1 1 calc R
H8C_4 H 1.4491 0.3082 0.0485 0.041 Uiso 1 1 calc R
C9_4 C 1.38748(19) 0.20371(18) 0.28381(15) 0.0327(4) Uani 1 1 d U
H9A_4 H 1.3428 0.2693 0.3236 0.049 Uiso 1 1 calc R
H9B_4 H 1.4818 0.1937 0.2725 0.049 Uiso 1 1 calc R
H9C_4 H 1.3580 0.1308 0.3216 0.049 Uiso 1 1 calc R
C1_5 C 1.0985(2) 0.6930(2) 0.43930(18) 0.0516(6) Uani 1 1 d U
C2_5 C 1.0695(3) 0.8066(2) 0.45882(18) 0.0564(6) Uani 1 1 d U
H2_5 H 1.1327 0.8383 0.4736 0.068 Uiso 1 1 calc R
C3_5 C 0.9457(3) 0.8790(3) 0.4574(2) 0.0609(7) Uani 1 1 d U
H3_5 H 0.9264 0.9585 0.4708 0.073 Uiso 1 1 calc R
C4_5 C 0.8561(3) 0.8329(2) 0.43681(19) 0.0535(6) Uani 1 1 d U
H4_5 H 0.7730 0.8801 0.4361 0.064 Uiso 1 1 calc R
C5_5 C 0.8847(3) 0.7174(3) 0.4168(2) 0.0665(8) Uani 1 1 d U
H5_5 H 0.8217 0.6854 0.4020 0.080 Uiso 1 1 calc R
C6_5 C 1.0036(3) 0.6495(3) 0.4184(2) 0.0673(8) Uani 1 1 d U
H6_5 H 1.0221 0.5702 0.4047 0.081 Uiso 1 1 calc R
C7_5 C 1.2274(3) 0.6168(3) 0.4411(3) 0.0788(9) Uani 1 1 d U
H7A_5 H 1.2969 0.6542 0.3916 0.118 Uiso 1 1 calc R
H7B_5 H 1.2313 0.5393 0.4230 0.118 Uiso 1 1 calc R
H7C_5 H 1.2389 0.6069 0.5099 0.118 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 0.0000 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
C3 B1 C2 49.88(10)
C3 B1 C1_3 128.04(14)
C2 B1 C1_3 126.24(14)
C3 B1 N1_4 115.98(13)
C2 B1 N1_4 116.06(13)
C1_3 B1 N1_4 109.30(13)
C3 C2 C1_1 142.32(16)
C3 C2 B1 64.25(12)
C1_1 C2 B1 153.37(15)
C2 C3 C1_2 137.69(16)
C2 C3 B1 65.87(12)
C1_2 C3 B1 156.41(15)
C6_1 C1_1 C2_1 118.81(15)
C6_1 C1_1 C2 121.12(14)
C2_1 C1_1 C2 119.97(14)
C3_1 C2_1 C1_1 119.88(15)
C3_1 C2_1 C7_1 120.81(15)
C1_1 C2_1 C7_1 119.31(15)
C2_1 C3_1 C4_1 121.80(15)
C2_1 C3_1 H3_1 119.1
C4_1 C3_1 H3_1 119.1
C5_1 C4_1 C3_1 117.82(15)
C5_1 C4_1 C8_1 120.96(16)
C3_1 C4_1 C8_1 121.22(16)
C4_1 C5_1 C6_1 122.09(16)
C4_1 C5_1 H5_1 119.0
C6_1 C5_1 H5_1 119.0
C5_1 C6_1 C1_1 119.61(15)
C5_1 C6_1 C9_1 119.82(15)
C1_1 C6_1 C9_1 120.54(15)
C2_1 C7_1 H7A_1 109.5
C2_1 C7_1 H7B_1 109.5
H7A_1 C7_1 H7B_1 109.5
C2_1 C7_1 H7C_1 109.5
H7A_1 C7_1 H7C_1 109.5
H7B_1 C7_1 H7C_1 109.5
C4_1 C8_1 H8A_1 109.5
C4_1 C8_1 H8B_1 109.5
H8A_1 C8_1 H8B_1 109.5
C4_1 C8_1 H8C_1 109.5
H8A_1 C8_1 H8C_1 109.5
H8B_1 C8_1 H8C_1 109.5
C6_1 C9_1 H9A_1 109.5
C6_1 C9_1 H9B_1 109.5
H9A_1 C9_1 H9B_1 109.5
C6_1 C9_1 H9C_1 109.5
H9A_1 C9_1 H9C_1 109.5
H9B_1 C9_1 H9C_1 109.5
C2_2 C1_2 C6_2 117.89(16)
C2_2 C1_2 C3 120.77(15)
C6_2 C1_2 C3 121.34(16)
C3_2 C2_2 C1_2 120.96(17)
C3_2 C2_2 H2_2 119.5
C1_2 C2_2 H2_2 119.5
C4_2 C3_2 C2_2 120.54(19)
C4_2 C3_2 H3_2 119.7
C2_2 C3_2 H3_2 119.7
C3_2 C4_2 C5_2 119.27(18)
C3_2 C4_2 H4_2 120.4
C5_2 C4_2 H4_2 120.4
C6_2 C5_2 C4_2 120.54(18)
C6_2 C5_2 H5_2 119.7
C4_2 C5_2 H5_2 119.7
C5_2 C6_2 C1_2 120.77(18)
C5_2 C6_2 H6_2 119.6
C1_2 C6_2 H6_2 119.6
C2_3 C1_3 C6_3 116.91(14)
C2_3 C1_3 B1 122.25(14)
C6_3 C1_3 B1 120.81(14)
C3_3 C2_3 C1_3 120.68(15)
C3_3 C2_3 C7_3 118.25(15)
C1_3 C2_3 C7_3 121.07(14)
C4_3 C3_3 C2_3 122.07(15)
C4_3 C3_3 H3_3 119.0
C2_3 C3_3 H3_3 119.0
C5_3 C4_3 C3_3 117.59(15)
C5_3 C4_3 C8_3 121.33(16)
C3_3 C4_3 C8_3 121.04(16)
C4_3 C5_3 C6_3 121.71(15)
C4_3 C5_3 H5_3 119.1
C6_3 C5_3 H5_3 119.1
C5_3 C6_3 C1_3 121.02(15)
C5_3 C6_3 C9_3 117.95(15)
C1_3 C6_3 C9_3 121.02(15)
C2_3 C7_3 H7A_3 109.5
C2_3 C7_3 H7B_3 109.5
H7A_3 C7_3 H7B_3 109.5
C2_3 C7_3 H7C_3 109.5
H7A_3 C7_3 H7C_3 109.5
H7B_3 C7_3 H7C_3 109.5
C4_3 C8_3 H8A_3 109.5
C4_3 C8_3 H8B_3 109.5
H8A_3 C8_3 H8B_3 109.5
C4_3 C8_3 H8C_3 109.5
H8A_3 C8_3 H8C_3 109.5
H8B_3 C8_3 H8C_3 109.5
C6_3 C9_3 H9A_3 109.5
C6_3 C9_3 H9B_3 109.5
H9A_3 C9_3 H9B_3 109.5
C6_3 C9_3 H9C_3 109.5
H9A_3 C9_3 H9C_3 109.5
H9B_3 C9_3 H9C_3 109.5
C6_4 N1_4 C2_4 116.59(14)
C6_4 N1_4 B1 121.70(13)
C2_4 N1_4 B1 121.61(13)
N1_4 C2_4 C3_4 123.75(15)
N1_4 C2_4 H2_4 118.1
C3_4 C2_4 H2_4 118.1
C2_4 C3_4 C4_4 119.95(15)
C2_4 C3_4 H3_4 120.0
C4_4 C3_4 H3_4 120.0
N7_4 C4_4 C5_4 122.29(15)
N7_4 C4_4 C3_4 121.78(15)
C5_4 C4_4 C3_4 115.93(14)
C6_4 C5_4 C4_4 120.09(15)
C6_4 C5_4 H5_4 120.0
C4_4 C5_4 H5_4 120.0
N1_4 C6_4 C5_4 123.69(16)
N1_4 C6_4 H6_4 118.2
C5_4 C6_4 H6_4 118.2
C4_4 N7_4 C9_4 120.34(15)
C4_4 N7_4 C8_4 120.38(14)
C9_4 N7_4 C8_4 119.15(14)
N7_4 C8_4 H8A_4 109.5
N7_4 C8_4 H8B_4 109.5
H8A_4 C8_4 H8B_4 109.5
N7_4 C8_4 H8C_4 109.5
H8A_4 C8_4 H8C_4 109.5
H8B_4 C8_4 H8C_4 109.5
N7_4 C9_4 H9A_4 109.5
N7_4 C9_4 H9B_4 109.5
H9A_4 C9_4 H9B_4 109.5
N7_4 C9_4 H9C_4 109.5
H9A_4 C9_4 H9C_4 109.5
H9B_4 C9_4 H9C_4 109.5
C2_5 C1_5 C6_5 117.9(3)
C2_5 C1_5 C7_5 121.3(3)
C6_5 C1_5 C7_5 120.8(3)
C1_5 C2_5 C3_5 121.1(2)
C1_5 C2_5 H2_5 119.5
C3_5 C2_5 H2_5 119.5
C4_5 C3_5 C2_5 119.0(3)
C4_5 C3_5 H3_5 120.5
C2_5 C3_5 H3_5 120.5
C3_5 C4_5 C5_5 120.3(3)
C3_5 C4_5 H4_5 119.8
C5_5 C4_5 H4_5 119.8
C6_5 C5_5 C4_5 119.9(3)
C6_5 C5_5 H5_5 120.1
C4_5 C5_5 H5_5 120.1
C5_5 C6_5 C1_5 121.9(3)
C5_5 C6_5 H6_5 119.1
C1_5 C6_5 H6_5 119.1
C1_5 C7_5 H7A_5 109.5
C1_5 C7_5 H7B_5 109.5
H7A_5 C7_5 H7B_5 109.5
C1_5 C7_5 H7C_5 109.5
H7A_5 C7_5 H7C_5 109.5
H7B_5 C7_5 H7C_5 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
B1 C3 1.563(2)
B1 C2 1.584(2)
B1 C1_3 1.609(2)
B1 N1_4 1.621(2)
C2 C3 1.327(2)
C2 C1_1 1.463(2)
C3 C1_2 1.460(2)
C1_1 C6_1 1.408(2)
C1_1 C2_1 1.409(2)
C2_1 C3_1 1.386(2)
C2_1 C7_1 1.505(2)
C3_1 C4_1 1.395(2)
C3_1 H3_1 0.9500
C4_1 C5_1 1.388(2)
C4_1 C8_1 1.508(2)
C5_1 C6_1 1.389(2)
C5_1 H5_1 0.9500
C6_1 C9_1 1.513(2)
C7_1 H7A_1 0.9800
C7_1 H7B_1 0.9800
C7_1 H7C_1 0.9800
C8_1 H8A_1 0.9800
C8_1 H8B_1 0.9800
C8_1 H8C_1 0.9800
C9_1 H9A_1 0.9800
C9_1 H9B_1 0.9800
C9_1 H9C_1 0.9800
C1_2 C2_2 1.391(2)
C1_2 C6_2 1.401(2)
C2_2 C3_2 1.385(3)
C2_2 H2_2 0.9500
C3_2 C4_2 1.377(3)
C3_2 H3_2 0.9500
C4_2 C5_2 1.384(3)
C4_2 H4_2 0.9500
C5_2 C6_2 1.381(3)
C5_2 H5_2 0.9500
C6_2 H6_2 0.9500
C1_3 C2_3 1.411(2)
C1_3 C6_3 1.413(2)
C2_3 C3_3 1.395(2)
C2_3 C7_3 1.511(2)
C3_3 C4_3 1.389(2)
C3_3 H3_3 0.9500
C4_3 C5_3 1.386(2)
C4_3 C8_3 1.512(2)
C5_3 C6_3 1.396(2)
C5_3 H5_3 0.9500
C6_3 C9_3 1.510(2)
C7_3 H7A_3 0.9800
C7_3 H7B_3 0.9800
C7_3 H7C_3 0.9800
C8_3 H8A_3 0.9800
C8_3 H8B_3 0.9800
C8_3 H8C_3 0.9800
C9_3 H9A_3 0.9800
C9_3 H9B_3 0.9800
C9_3 H9C_3 0.9800
N1_4 C6_4 1.349(2)
N1_4 C2_4 1.352(2)
C2_4 C3_4 1.371(2)
C2_4 H2_4 0.9500
C3_4 C4_4 1.413(2)
C3_4 H3_4 0.9500
C4_4 N7_4 1.355(2)
C4_4 C5_4 1.412(2)
C5_4 C6_4 1.372(2)
C5_4 H5_4 0.9500
C6_4 H6_4 0.9500
N7_4 C9_4 1.455(2)
N7_4 C8_4 1.457(2)
C8_4 H8A_4 0.9800
C8_4 H8B_4 0.9800
C8_4 H8C_4 0.9800
C9_4 H9A_4 0.9800
C9_4 H9B_4 0.9800
C9_4 H9C_4 0.9800
C1_5 C2_5 1.358(4)
C1_5 C6_5 1.388(4)
C1_5 C7_5 1.488(4)
C2_5 C3_5 1.426(4)
C2_5 H2_5 0.9500
C3_5 C4_5 1.353(4)
C3_5 H3_5 0.9500
C4_5 C5_5 1.382(4)
C4_5 H4_5 0.9500
C5_5 C6_5 1.362(4)
C5_5 H5_5 0.9500
C6_5 H6_5 0.9500
C7_5 H7A_5 0.9800
C7_5 H7B_5 0.9800
C7_5 H7C_5 0.9800
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
C1_3 B1 C2 C3 112.42(18)
N1_4 B1 C2 C3 -103.04(15)
C3 B1 C2 C1_1 -176.7(3)
C1_3 B1 C2 C1_1 -64.3(4)
N1_4 B1 C2 C1_1 80.2(3)
C1_1 C2 C3 C1_2 -3.7(4)
B1 C2 C3 C1_2 178.6(2)
C1_1 C2 C3 B1 177.6(3)
C1_3 B1 C3 C2 -108.80(18)
N1_4 B1 C3 C2 103.20(15)
C2 B1 C3 C1_2 -177.7(4)
C1_3 B1 C3 C1_2 73.5(4)
N1_4 B1 C3 C1_2 -74.5(4)
C3 C2 C1_1 C6_1 -68.6(3)
B1 C2 C1_1 C6_1 106.6(3)
C3 C2 C1_1 C2_1 115.0(2)
B1 C2 C1_1 C2_1 -69.8(4)
C6_1 C1_1 C2_1 C3_1 0.5(2)
C2 C1_1 C2_1 C3_1 176.93(15)
C6_1 C1_1 C2_1 C7_1 -179.15(15)
C2 C1_1 C2_1 C7_1 -2.7(2)
C1_1 C2_1 C3_1 C4_1 -0.8(3)
C7_1 C2_1 C3_1 C4_1 178.84(16)
C2_1 C3_1 C4_1 C5_1 0.6(3)
C2_1 C3_1 C4_1 C8_1 -178.85(16)
C3_1 C4_1 C5_1 C6_1 -0.1(3)
C8_1 C4_1 C5_1 C6_1 179.37(17)
C4_1 C5_1 C6_1 C1_1 -0.2(3)
C4_1 C5_1 C6_1 C9_1 -178.32(17)
C2_1 C1_1 C6_1 C5_1 0.0(2)
C2 C1_1 C6_1 C5_1 -176.39(16)
C2_1 C1_1 C6_1 C9_1 178.09(16)
C2 C1_1 C6_1 C9_1 1.7(3)
C2 C3 C1_2 C2_2 -175.39(19)
B1 C3 C1_2 C2_2 1.5(4)
C2 C3 C1_2 C6_2 4.2(3)
B1 C3 C1_2 C6_2 -178.9(3)
C6_2 C1_2 C2_2 C3_2 1.4(3)
C3 C1_2 C2_2 C3_2 -178.99(18)
C1_2 C2_2 C3_2 C4_2 -1.0(3)
C2_2 C3_2 C4_2 C5_2 -0.4(3)
C3_2 C4_2 C5_2 C6_2 1.4(3)
C4_2 C5_2 C6_2 C1_2 -0.9(3)
C2_2 C1_2 C6_2 C5_2 -0.4(3)
C3 C1_2 C6_2 C5_2 179.94(16)
C3 B1 C1_3 C2_3 108.09(19)
C2 B1 C1_3 C2_3 44.3(2)
N1_4 B1 C1_3 C2_3 -102.23(16)
C3 B1 C1_3 C6_3 -74.0(2)
C2 B1 C1_3 C6_3 -137.87(16)
N1_4 B1 C1_3 C6_3 75.65(17)
C6_3 C1_3 C2_3 C3_3 -0.6(2)
B1 C1_3 C2_3 C3_3 177.35(14)
C6_3 C1_3 C2_3 C7_3 179.53(14)
B1 C1_3 C2_3 C7_3 -2.5(2)
C1_3 C2_3 C3_3 C4_3 1.0(2)
C7_3 C2_3 C3_3 C4_3 -179.11(15)
C2_3 C3_3 C4_3 C5_3 -0.6(2)
C2_3 C3_3 C4_3 C8_3 -178.43(16)
C3_3 C4_3 C5_3 C6_3 -0.3(2)
C8_3 C4_3 C5_3 C6_3 177.57(16)
C4_3 C5_3 C6_3 C1_3 0.7(2)
C4_3 C5_3 C6_3 C9_3 179.88(15)
C2_3 C1_3 C6_3 C5_3 -0.2(2)
B1 C1_3 C6_3 C5_3 -178.21(14)
C2_3 C1_3 C6_3 C9_3 -179.39(14)
B1 C1_3 C6_3 C9_3 2.6(2)
C3 B1 N1_4 C6_4 6.0(2)
C2 B1 N1_4 C6_4 62.0(2)
C1_3 B1 N1_4 C6_4 -147.75(14)
C3 B1 N1_4 C2_4 -170.10(14)
C2 B1 N1_4 C2_4 -114.13(16)
C1_3 B1 N1_4 C2_4 36.15(19)
C6_4 N1_4 C2_4 C3_4 -0.5(2)
B1 N1_4 C2_4 C3_4 175.83(14)
N1_4 C2_4 C3_4 C4_4 0.8(2)
C2_4 C3_4 C4_4 N7_4 178.91(15)
C2_4 C3_4 C4_4 C5_4 -0.5(2)
N7_4 C4_4 C5_4 C6_4 -179.56(15)
C3_4 C4_4 C5_4 C6_4 -0.2(2)
C2_4 N1_4 C6_4 C5_4 -0.3(2)
B1 N1_4 C6_4 C5_4 -176.54(15)
C4_4 C5_4 C6_4 N1_4 0.6(3)
C5_4 C4_4 N7_4 C9_4 3.7(2)
C3_4 C4_4 N7_4 C9_4 -175.63(16)
C5_4 C4_4 N7_4 C8_4 179.57(15)
C3_4 C4_4 N7_4 C8_4 0.2(2)
C6_5 C1_5 C2_5 C3_5 -0.2(4)
C7_5 C1_5 C2_5 C3_5 -179.7(3)
C1_5 C2_5 C3_5 C4_5 0.4(4)
C2_5 C3_5 C4_5 C5_5 -0.4(4)
C3_5 C4_5 C5_5 C6_5 0.3(5)
C4_5 C5_5 C6_5 C1_5 -0.2(5)
C2_5 C1_5 C6_5 C5_5 0.2(4)
C7_5 C1_5 C6_5 C5_5 179.7(3)
