#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/46/7004693.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_7004693
loop_
_publ_author_name
'Vargas-Baca, Ignacio'
'Findlater, Michael'
'Powell, Adam'
'Vasudevan, Kalyan V.'
'Cowley, Alan H.'
_publ_section_title
;
 Boron di- and tri-cations
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              6421
_journal_page_last               6426
_journal_paper_doi               10.1039/b810575h
_journal_year                    2008
_chemical_formula_moiety         'C24 H28 B Br3 N4'
_chemical_formula_sum            'C24 H28 B Br3 N4'
_chemical_formula_weight         623.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL Ver. 6.10'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.704(4)
_cell_length_b                   17.664(4)
_cell_length_c                   18.891(4)
_cell_measurement_temperature    153(2)
_cell_volume                     5825(2)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23787
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    4.172
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.523
_refine_diff_density_min         -2.517
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         13255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0608
_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)+(0.0850P)²+8.0435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                8909
_reflns_number_total             13255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810575h.txt
_cod_data_source_block           vrecollectsqueeze
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               7004693
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 1.0874(3) 0.5537(3) 0.1587(3) 0.0281(11) Uani 1 1 d . . .
H1 H 1.1125 0.5972 0.1778 0.034 Uiso 1 1 calc R . .
C2 C 1.1118(3) 0.5190(3) 0.1013(3) 0.0311(11) Uani 1 1 d . . .
H2 H 1.1531 0.5388 0.0828 0.037 Uiso 1 1 calc R . .
C3 C 1.0751(3) 0.4544(3) 0.0710(3) 0.0347(12) Uani 1 1 d . . .
C4 C 1.0133(3) 0.4298(3) 0.0997(3) 0.0471(15) Uani 1 1 d . . .
H4 H 0.9861 0.3877 0.0798 0.057 Uiso 1 1 calc R . .
C5 C 0.9904(3) 0.4657(3) 0.1571(3) 0.0414(14) Uani 1 1 d . . .
H5 H 0.9480 0.4476 0.1750 0.050 Uiso 1 1 calc R . .
C6 C 1.0998(3) 0.4145(4) 0.0090(3) 0.0451(15) Uani 1 1 d . . .
H6A H 1.1259 0.3685 0.0255 0.068 Uiso 1 1 calc R . .
H6B H 1.1337 0.4465 -0.0122 0.068 Uiso 1 1 calc R . .
H6C H 1.0557 0.4026 -0.0261 0.068 Uiso 1 1 calc R . .
C7 C 1.1287(3) 0.5896(3) 0.3148(3) 0.0308(11) Uani 1 1 d . . .
H7 H 1.1393 0.5423 0.2972 0.037 Uiso 1 1 calc R . .
C8 C 1.1841(3) 0.6266(3) 0.3610(3) 0.0345(12) Uani 1 1 d . . .
H8 H 1.2321 0.6043 0.3736 0.041 Uiso 1 1 calc R . .
C9 C 1.1704(3) 0.6970(3) 0.3898(3) 0.0287(11) Uani 1 1 d . . .
C10 C 1.0965(3) 0.7255(3) 0.3707(3) 0.0301(11) Uani 1 1 d . . .
H10 H 1.0837 0.7711 0.3901 0.036 Uiso 1 1 calc R . .
C11 C 1.0420(3) 0.6871(3) 0.3235(3) 0.0287(11) Uani 1 1 d . . .
H11 H 0.9930 0.7073 0.3115 0.034 Uiso 1 1 calc R . .
C12 C 1.2300(3) 0.7380(3) 0.4399(3) 0.0366(12) Uani 1 1 d . . .
H12A H 1.2377 0.7872 0.4208 0.055 Uiso 1 1 calc R . .
H12B H 1.2771 0.7100 0.4457 0.055 Uiso 1 1 calc R . .
H12C H 1.2137 0.7433 0.4856 0.055 Uiso 1 1 calc R . .
C13 C 0.9869(3) 0.4510(3) 0.3175(3) 0.0433(14) Uani 1 1 d . . .
H13 H 1.0225 0.4298 0.2922 0.052 Uiso 1 1 calc R . .
C14 C 0.9626(4) 0.4099(3) 0.3712(4) 0.0527(18) Uani 1 1 d . . .
H14 H 0.9815 0.3613 0.3815 0.063 Uiso 1 1 calc R . .
C15 C 0.9100(4) 0.4404(3) 0.4104(3) 0.0447(15) Uani 1 1 d . . .
C16 C 0.8817(3) 0.5116(3) 0.3916(3) 0.0368(13) Uani 1 1 d . . .
H16 H 0.8449 0.5331 0.4151 0.044 Uiso 1 1 calc R . .
C17 C 0.9085(3) 0.5507(3) 0.3378(3) 0.0304(11) Uani 1 1 d . . .
H17 H 0.8899 0.5992 0.3266 0.037 Uiso 1 1 calc R . .
C18 C 0.8834(4) 0.3964(4) 0.4688(4) 0.073(3) Uani 1 1 d . . .
H18A H 0.9242 0.3928 0.5091 0.109 Uiso 1 1 calc R . .
H18B H 0.8685 0.3465 0.4517 0.109 Uiso 1 1 calc R . .
H18C H 0.8403 0.4215 0.4832 0.109 Uiso 1 1 calc R . .
C19 C 0.8581(3) 0.5961(3) 0.1850(3) 0.0339(12) Uani 1 1 d . . .
H19 H 0.8454 0.5504 0.2044 0.041 Uiso 1 1 calc R . .
C20 C 0.8030(3) 0.6346(3) 0.1390(3) 0.0353(12) Uani 1 1 d . . .
H20 H 0.7538 0.6148 0.1281 0.042 Uiso 1 1 calc R . .
C21 C 0.8203(3) 0.7034(3) 0.1086(2) 0.0274(10) Uani 1 1 d . . .
C22 C 0.8954(3) 0.7280(3) 0.1262(3) 0.0287(11) Uani 1 1 d . . .
H22 H 0.9100 0.7727 0.1063 0.034 Uiso 1 1 calc R . .
C23 C 0.9485(3) 0.6882(3) 0.1722(3) 0.0255(10) Uani 1 1 d . . .
H23 H 0.9984 0.7064 0.1828 0.031 Uiso 1 1 calc R . .
C24 C 0.7617(3) 0.7452(3) 0.0582(3) 0.0374(12) Uani 1 1 d . . .
H24A H 0.7548 0.7946 0.0771 0.056 Uiso 1 1 calc R . .
H24B H 0.7141 0.7181 0.0523 0.056 Uiso 1 1 calc R . .
H24C H 0.7783 0.7498 0.0125 0.056 Uiso 1 1 calc R . .
C25 C 0.5930(3) 0.7255(3) 0.2104(2) 0.0247(10) Uani 1 1 d . . .
H25 H 0.6263 0.7060 0.2495 0.030 Uiso 1 1 calc R . .
C26 C 0.6180(3) 0.7832(3) 0.1715(3) 0.0271(10) Uani 1 1 d . . .
H26 H 0.6674 0.8021 0.1841 0.033 Uiso 1 1 calc R . .
C27 C 0.5686(3) 0.8136(3) 0.1125(3) 0.0269(11) Uani 1 1 d . . .
C28 C 0.4948(3) 0.7846(3) 0.0975(3) 0.0272(11) Uani 1 1 d . . .
H28 H 0.4601 0.8043 0.0596 0.033 Uiso 1 1 calc R . .
C29 C 0.4729(3) 0.7270(3) 0.1386(2) 0.0244(10) Uani 1 1 d . . .
H29 H 0.4230 0.7086 0.1282 0.029 Uiso 1 1 calc R . .
C30 C 0.5946(3) 0.8751(3) 0.0672(3) 0.0433(14) Uani 1 1 d . . .
H30A H 0.6043 0.8540 0.0227 0.065 Uiso 1 1 calc R . .
H30B H 0.6408 0.8975 0.0923 0.065 Uiso 1 1 calc R . .
H30C H 0.5555 0.9131 0.0575 0.065 Uiso 1 1 calc R . .
C31 C 0.5133(3) 0.7211(3) 0.3597(2) 0.0251(10) Uani 1 1 d . . .
H31 H 0.5623 0.7007 0.3699 0.030 Uiso 1 1 calc R . .
C32 C 0.4936(3) 0.7783(3) 0.4018(3) 0.0308(11) Uani 1 1 d . . .
H32 H 0.5293 0.7958 0.4401 0.037 Uiso 1 1 calc R . .
C33 C 0.4213(3) 0.8107(3) 0.3884(3) 0.0286(11) Uani 1 1 d . . .
C34 C 0.3708(3) 0.7819(3) 0.3295(2) 0.0258(10) Uani 1 1 d . . .
H34 H 0.3218 0.8020 0.3180 0.031 Uiso 1 1 calc R . .
C35 C 0.3925(3) 0.7247(3) 0.2890(2) 0.0263(10) Uani 1 1 d . . .
H35 H 0.3578 0.7067 0.2503 0.032 Uiso 1 1 calc R . .
C36 C 0.3982(3) 0.8730(3) 0.4341(3) 0.0432(14) Uani 1 1 d . . .
H36A H 0.3571 0.9015 0.4070 0.065 Uiso 1 1 calc R . .
H36B H 0.4411 0.9057 0.4490 0.065 Uiso 1 1 calc R . .
H36C H 0.3815 0.8516 0.4756 0.065 Uiso 1 1 calc R . .
C37 C 0.6056(3) 0.5534(3) 0.2436(2) 0.0262(10) Uani 1 1 d . . .
H37 H 0.6106 0.5755 0.1999 0.031 Uiso 1 1 calc R . .
C38 C 0.6493(3) 0.4918(3) 0.2669(3) 0.0307(11) Uani 1 1 d . . .
H38 H 0.6838 0.4728 0.2393 0.037 Uiso 1 1 calc R . .
C39 C 0.6425(3) 0.4571(3) 0.3318(3) 0.0340(12) Uani 1 1 d . . .
C40 C 0.5900(3) 0.4880(3) 0.3709(3) 0.0327(12) Uani 1 1 d . . .
H40 H 0.5839 0.4663 0.4144 0.039 Uiso 1 1 calc R . .
C41 C 0.5473(3) 0.5500(3) 0.3460(3) 0.0288(11) Uani 1 1 d . . .
H41 H 0.5124 0.5697 0.3729 0.035 Uiso 1 1 calc R . .
C42 C 0.6895(4) 0.3888(3) 0.3578(3) 0.0450(15) Uani 1 1 d . . .
H42A H 0.6995 0.3885 0.4093 0.068 Uiso 1 1 calc R . .
H42B H 0.7371 0.3903 0.3398 0.068 Uiso 1 1 calc R . .
H42C H 0.6619 0.3438 0.3407 0.068 Uiso 1 1 calc R . .
C43 C 0.4347(3) 0.5571(3) 0.1430(2) 0.0268(10) Uani 1 1 d . . .
H43 H 0.4698 0.5786 0.1173 0.032 Uiso 1 1 calc R . .
C44 C 0.3917(3) 0.4970(3) 0.1140(3) 0.0323(12) Uani 1 1 d . . .
H44 H 0.3971 0.4789 0.0689 0.039 Uiso 1 1 calc R . .
C45 C 0.3397(3) 0.4628(3) 0.1519(3) 0.0318(11) Uani 1 1 d . . .
C46 C 0.3330(3) 0.4929(3) 0.2187(3) 0.0307(11) Uani 1 1 d . . .
H46 H 0.2988 0.4716 0.2454 0.037 Uiso 1 1 calc R . .
C47 C 0.3765(3) 0.5537(3) 0.2451(2) 0.0237(10) Uani 1 1 d . . .
H47 H 0.3708 0.5734 0.2896 0.028 Uiso 1 1 calc R . .
C48 C 0.2939(4) 0.3951(3) 0.1224(3) 0.0463(15) Uani 1 1 d . . .
H48A H 0.2832 0.3983 0.0710 0.069 Uiso 1 1 calc R . .
H48B H 0.2467 0.3938 0.1410 0.069 Uiso 1 1 calc R . .
H48C H 0.3227 0.3499 0.1364 0.069 Uiso 1 1 calc R . .
B1 B 0.9950(3) 0.5729(3) 0.2467(3) 0.0232(11) Uani 1 1 d . . .
B2 B 0.4915(3) 0.6395(3) 0.2471(3) 0.0235(11) Uani 1 1 d . . .
N1 N 1.0287(2) 0.5272(2) 0.1882(2) 0.0226(8) Uani 1 1 d . . .
N2 N 1.0587(2) 0.6206(2) 0.2944(2) 0.0230(8) Uani 1 1 d . . .
N3 N 0.9603(2) 0.5217(2) 0.3007(2) 0.0250(9) Uani 1 1 d . . .
N4 N 0.9304(2) 0.6228(2) 0.2028(2) 0.0222(8) Uani 1 1 d . . .
N5 N 0.5220(2) 0.6962(2) 0.19389(19) 0.0215(8) Uani 1 1 d . . .
N6 N 0.4631(2) 0.6933(2) 0.30333(19) 0.0211(8) Uani 1 1 d . . .
N7 N 0.4279(2) 0.5864(2) 0.20818(19) 0.0222(8) Uani 1 1 d . . .
N8 N 0.5548(2) 0.5832(2) 0.2828(2) 0.0227(8) Uani 1 1 d . . .
Br1 Br 0.39076(3) 0.58995(3) 0.44233(2) 0.02755(13) Uani 1 1 d . . .
Br2 Br 0.59878(3) 0.60053(3) 0.05658(2) 0.02760(13) Uani 1 1 d . . .
Br3 Br 1.18667(3) 0.89614(3) 0.29972(3) 0.03689(15) Uani 1 1 d . . .
Br4 Br 0.25896(3) 0.67728(3) 0.12184(3) 0.04079(16) Uani 1 1 d . . .
Br5 Br 1.17130(3) 0.38783(3) 0.27856(3) 0.04463(18) Uani 1 1 d . . .
Br6 Br 1.28032(4) 0.16692(3) 0.12344(3) 0.04646(17) 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 0.0033 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'
Br Br -0.2901 2.4595 '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
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 116.5(5) . . ?
C4 C3 C6 121.2(5) . . ?
C2 C3 C6 122.2(5) . . ?
C3 C4 C5 121.7(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 121.0(4) . . ?
N2 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 121.5(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 116.0(5) . . ?
C10 C9 C12 121.8(4) . . ?
C8 C9 C12 122.2(5) . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N2 C11 C10 120.9(4) . . ?
N2 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 121.4(5) . . ?
N3 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 117.6(5) . . ?
C16 C15 C18 121.4(5) . . ?
C14 C15 C18 121.0(5) . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N3 C17 C16 122.9(5) . . ?
N3 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 121.9(4) . . ?
N4 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 116.1(4) . . ?
C22 C21 C24 122.6(4) . . ?
C20 C21 C24 121.3(5) . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
N4 C23 C22 121.6(4) . . ?
N4 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 122.1(4) . . ?
N5 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 119.7(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 117.5(4) . . ?
C28 C27 C30 121.3(5) . . ?
C26 C27 C30 121.3(5) . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N5 C29 C28 121.7(4) . . ?
N5 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 C32 121.8(4) . . ?
N6 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C33 121.1(5) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C34 116.2(4) . . ?
C32 C33 C36 122.0(5) . . ?
C34 C33 C36 121.7(5) . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
N6 C35 C34 122.0(4) . . ?
N6 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 C38 121.5(4) . . ?
N8 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 120.5(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 117.2(5) . . ?
C40 C39 C42 121.7(5) . . ?
C38 C39 C42 121.1(5) . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
N8 C41 C40 121.3(4) . . ?
N8 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C43 C44 122.0(4) . . ?
N7 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 117.5(5) . . ?
C44 C45 C48 121.2(5) . . ?
C46 C45 C48 121.3(4) . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
N7 C47 C46 121.9(4) . . ?
N7 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 B1 N3 113.6(4) . . ?
N1 B1 N4 104.3(4) . . ?
N3 B1 N4 109.8(4) . . ?
N1 B1 N2 111.1(4) . . ?
N3 B1 N2 105.1(4) . . ?
N4 B1 N2 113.2(4) . . ?
N7 B2 N8 103.4(4) . . ?
N7 B2 N6 113.4(4) . . ?
N8 B2 N6 112.4(4) . . ?
N7 B2 N5 112.3(4) . . ?
N8 B2 N5 112.5(4) . . ?
N6 B2 N5 103.2(4) . . ?
C1 N1 C5 117.6(4) . . ?
C1 N1 B1 121.7(4) . . ?
C5 N1 B1 119.7(4) . . ?
C7 N2 C11 119.3(4) . . ?
C7 N2 B1 119.0(4) . . ?
C11 N2 B1 121.0(4) . . ?
C17 N3 C13 118.0(4) . . ?
C17 N3 B1 119.8(4) . . ?
C13 N3 B1 121.8(4) . . ?
C19 N4 C23 118.3(4) . . ?
C19 N4 B1 120.8(4) . . ?
C23 N4 B1 120.1(4) . . ?
C25 N5 C29 118.6(4) . . ?
C25 N5 B2 120.1(4) . . ?
C29 N5 B2 120.1(4) . . ?
C35 N6 C31 118.0(4) . . ?
C35 N6 B2 120.2(4) . . ?
C31 N6 B2 120.5(4) . . ?
C43 N7 C47 118.0(4) . . ?
C43 N7 B2 119.4(4) . . ?
C47 N7 B2 120.4(4) . . ?
C41 N8 C37 118.8(4) . . ?
C41 N8 B2 119.1(4) . . ?
C37 N8 B2 120.1(4) . . ?
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
C1 N1 1.343(6) . ?
C1 C2 1.376(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(8) . ?
C3 C6 1.494(7) . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.361(6) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N2 1.349(6) . ?
C7 C8 1.367(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(7) . ?
C9 C12 1.482(7) . ?
C10 C11 1.378(7) . ?
C10 H10 0.9300 . ?
C11 N2 1.351(6) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N3 1.354(6) . ?
C13 C14 1.374(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(7) . ?
C15 C18 1.489(7) . ?
C16 C17 1.376(7) . ?
C16 H16 0.9300 . ?
C17 N3 1.346(6) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N4 1.352(6) . ?
C19 C20 1.372(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.399(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(7) . ?
C21 C24 1.482(7) . ?
C22 C23 1.364(7) . ?
C22 H22 0.9300 . ?
C23 N4 1.354(6) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N5 1.348(6) . ?
C25 C26 1.372(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.404(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(7) . ?
C27 C30 1.503(6) . ?
C28 C29 1.374(6) . ?
C28 H28 0.9300 . ?
C29 N5 1.356(6) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N6 1.359(6) . ?
C31 C32 1.366(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.401(7) . ?
C33 C36 1.497(7) . ?
C34 C35 1.360(6) . ?
C34 H34 0.9300 . ?
C35 N6 1.353(6) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N8 1.363(5) . ?
C37 C38 1.364(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.394(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(7) . ?
C39 C42 1.501(7) . ?
C40 C41 1.369(7) . ?
C40 H40 0.9300 . ?
C41 N8 1.356(6) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 N7 1.360(6) . ?
C43 C44 1.367(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.395(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(7) . ?
C45 C48 1.497(7) . ?
C46 C47 1.366(7) . ?
C46 H46 0.9300 . ?
C47 N7 1.364(5) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
B1 N1 1.564(6) . ?
B1 N3 1.562(6) . ?
B1 N4 1.569(6) . ?
B1 N2 1.567(7) . ?
B2 N7 1.554(7) . ?
B2 N8 1.564(7) . ?
B2 N6 1.569(6) . ?
B2 N5 1.578(6) . ?
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
N1 C1 C2 C3 0.8(8) . . . . ?
C1 C2 C3 C4 1.9(8) . . . . ?
C1 C2 C3 C6 -179.6(5) . . . . ?
C2 C3 C4 C5 -2.1(9) . . . . ?
C6 C3 C4 C5 179.4(6) . . . . ?
C3 C4 C5 N1 -0.4(10) . . . . ?
N2 C7 C8 C9 1.1(8) . . . . ?
C7 C8 C9 C10 2.3(7) . . . . ?
C7 C8 C9 C12 -179.9(5) . . . . ?
C8 C9 C10 C11 -2.9(7) . . . . ?
C12 C9 C10 C11 179.4(5) . . . . ?
C9 C10 C11 N2 0.1(7) . . . . ?
N3 C13 C14 C15 -0.5(11) . . . . ?
C13 C14 C15 C16 2.1(11) . . . . ?
C13 C14 C15 C18 -179.9(7) . . . . ?
C14 C15 C16 C17 -2.6(9) . . . . ?
C18 C15 C16 C17 179.3(7) . . . . ?
C15 C16 C17 N3 1.7(9) . . . . ?
N4 C19 C20 C21 0.3(8) . . . . ?
C19 C20 C21 C22 1.6(7) . . . . ?
C19 C20 C21 C24 179.2(5) . . . . ?
C20 C21 C22 C23 -1.7(7) . . . . ?
C24 C21 C22 C23 -179.4(5) . . . . ?
C21 C22 C23 N4 0.0(7) . . . . ?
N5 C25 C26 C27 0.3(7) . . . . ?
C25 C26 C27 C28 1.9(7) . . . . ?
C25 C26 C27 C30 -178.1(5) . . . . ?
C26 C27 C28 C29 -1.7(7) . . . . ?
C30 C27 C28 C29 178.3(5) . . . . ?
C27 C28 C29 N5 -0.7(7) . . . . ?
N6 C31 C32 C33 -0.3(7) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C31 C32 C33 C36 179.4(5) . . . . ?
C32 C33 C34 C35 0.6(7) . . . . ?
C36 C33 C34 C35 -179.3(5) . . . . ?
C33 C34 C35 N6 0.0(7) . . . . ?
N8 C37 C38 C39 0.6(8) . . . . ?
C37 C38 C39 C40 -0.1(8) . . . . ?
C37 C38 C39 C42 179.3(5) . . . . ?
C38 C39 C40 C41 -0.1(8) . . . . ?
C42 C39 C40 C41 -179.5(5) . . . . ?
C39 C40 C41 N8 -0.1(8) . . . . ?
N7 C43 C44 C45 -1.2(8) . . . . ?
C43 C44 C45 C46 1.0(8) . . . . ?
C43 C44 C45 C48 -177.8(5) . . . . ?
C44 C45 C46 C47 -0.1(8) . . . . ?
C48 C45 C46 C47 178.7(5) . . . . ?
C45 C46 C47 N7 -0.7(8) . . . . ?
C2 C1 N1 C5 -3.3(7) . . . . ?
C2 C1 N1 B1 -172.0(5) . . . . ?
C4 C5 N1 C1 3.1(8) . . . . ?
C4 C5 N1 B1 172.1(5) . . . . ?
N3 B1 N1 C1 -150.4(4) . . . . ?
N4 B1 N1 C1 90.1(5) . . . . ?
N2 B1 N1 C1 -32.2(6) . . . . ?
N3 B1 N1 C5 41.1(6) . . . . ?
N4 B1 N1 C5 -78.4(5) . . . . ?
N2 B1 N1 C5 159.3(4) . . . . ?
C8 C7 N2 C11 -4.0(7) . . . . ?
C8 C7 N2 B1 -174.7(4) . . . . ?
C10 C11 N2 C7 3.5(7) . . . . ?
C10 C11 N2 B1 174.0(4) . . . . ?
N1 B1 N2 C7 -40.4(5) . . . . ?
N3 B1 N2 C7 82.8(5) . . . . ?
N4 B1 N2 C7 -157.4(4) . . . . ?
N1 B1 N2 C11 149.1(4) . . . . ?
N3 B1 N2 C11 -87.7(5) . . . . ?
N4 B1 N2 C11 32.1(5) . . . . ?
C16 C17 N3 C13 -0.1(8) . . . . ?
C16 C17 N3 B1 -172.8(5) . . . . ?
C14 C13 N3 C17 -0.6(9) . . . . ?
C14 C13 N3 B1 172.0(6) . . . . ?
N1 B1 N3 C17 -158.3(4) . . . . ?
N4 B1 N3 C17 -42.0(6) . . . . ?
N2 B1 N3 C17 80.0(5) . . . . ?
N1 B1 N3 C13 29.2(7) . . . . ?
N4 B1 N3 C13 145.5(5) . . . . ?
N2 B1 N3 C13 -92.4(5) . . . . ?
C20 C19 N4 C23 -2.1(7) . . . . ?
C20 C19 N4 B1 -171.6(5) . . . . ?
C22 C23 N4 C19 1.9(7) . . . . ?
C22 C23 N4 B1 171.5(4) . . . . ?
N1 B1 N4 C19 88.3(5) . . . . ?
N3 B1 N4 C19 -33.8(6) . . . . ?
N2 B1 N4 C19 -150.8(4) . . . . ?
N1 B1 N4 C23 -81.1(5) . . . . ?
N3 B1 N4 C23 156.9(4) . . . . ?
N2 B1 N4 C23 39.8(5) . . . . ?
C26 C25 N5 C29 -2.6(6) . . . . ?
C26 C25 N5 B2 -170.2(4) . . . . ?
C28 C29 N5 C25 2.8(6) . . . . ?
C28 C29 N5 B2 170.4(4) . . . . ?
N7 B2 N5 C25 -155.2(4) . . . . ?
N8 B2 N5 C25 -39.0(5) . . . . ?
N6 B2 N5 C25 82.3(5) . . . . ?
N7 B2 N5 C29 37.5(5) . . . . ?
N8 B2 N5 C29 153.6(4) . . . . ?
N6 B2 N5 C29 -85.0(5) . . . . ?
C34 C35 N6 C31 -0.7(6) . . . . ?
C34 C35 N6 B2 -167.8(4) . . . . ?
C32 C31 N6 C35 0.9(6) . . . . ?
C32 C31 N6 B2 167.9(4) . . . . ?
N7 B2 N6 C35 -38.6(6) . . . . ?
N8 B2 N6 C35 -155.4(4) . . . . ?
N5 B2 N6 C35 83.2(5) . . . . ?
N7 B2 N6 C31 154.7(4) . . . . ?
N8 B2 N6 C31 37.9(6) . . . . ?
N5 B2 N6 C31 -83.5(5) . . . . ?
C44 C43 N7 C47 0.4(7) . . . . ?
C44 C43 N7 B2 164.0(5) . . . . ?
C46 C47 N7 C43 0.5(7) . . . . ?
C46 C47 N7 B2 -162.9(5) . . . . ?
N8 B2 N7 C43 -81.1(5) . . . . ?
N6 B2 N7 C43 156.9(4) . . . . ?
N5 B2 N7 C43 40.4(6) . . . . ?
N8 B2 N7 C47 82.1(5) . . . . ?
N6 B2 N7 C47 -39.9(6) . . . . ?
N5 B2 N7 C47 -156.5(4) . . . . ?
C40 C41 N8 C37 0.5(7) . . . . ?
C40 C41 N8 B2 164.4(5) . . . . ?
C38 C37 N8 C41 -0.8(7) . . . . ?
C38 C37 N8 B2 -164.4(5) . . . . ?
N7 B2 N8 C41 -81.4(5) . . . . ?
N6 B2 N8 C41 41.2(6) . . . . ?
N5 B2 N8 C41 157.2(4) . . . . ?
N7 B2 N8 C37 82.2(5) . . . . ?
N6 B2 N8 C37 -155.2(4) . . . . ?
N5 B2 N8 C37 -39.2(6) . . . . ?
