#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:02:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179773 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/69/7006923.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_7006923
loop_
_publ_author_name
'Hannant, Mark H.'
'Wright, Joseph A.'
'Lancaster, Simon J.'
'Hughes, David L.'
'Horton, Peter N.'
'Bochmann, Manfred'
_publ_section_title
;
 The synthesis of new weakly coordinating diborate anions: anion
 stability as a function of linker structure and steric bulk.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2415
_journal_page_last               2426
_journal_paper_doi               10.1039/b515548g
_journal_year                    2006
_chemical_formula_moiety         'C19 H15, C38 B2 F30 N3'
_chemical_formula_structural     '[Ph3C][N{CN-B(C6F5)3}2]'
_chemical_formula_sum            'C57 H15 B2 F30 N3'
_chemical_formula_weight         1333.34
_chemical_name_common            'Compound 4b'
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.132(4)
_cell_length_b                   9.1300(18)
_cell_length_c                   28.525(6)
_cell_measurement_temperature    140(1)
_cell_volume                     4988.7(19)
_computing_cell_refinement       'DENZO (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_computing_data_reduction
'DENZO, Scalepack (Otwinowski and Minor, 1985)'
_computing_molecular_graphics    'XP (SHELXTL, v.5, 1994)'
_computing_publication_material  'XL (SHELXTL, v.5, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.525
_diffrn_measured_fraction_theta_max 0.525
_diffrn_measurement_device_type  'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.1334
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            7531
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         5117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0646
_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)+(0.0924P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                2271
_reflns_number_total             5117
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b515548g.txt
_cod_data_source_block           markh8
_cod_original_cell_volume        4988.6(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006923
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3247(5) 0.0069(9) 0.2283(3) 0.063(2) Uani 1 d . . .
N2 N 0.4016(4) -0.0817(7) 0.3053(3) 0.049(2) Uani 1 d . . .
N3 N 0.2086(5) 0.1109(7) 0.2133(2) 0.048(2) Uani 1 d . . .
C1 C 0.3626(6) -0.0370(10) 0.2706(4) 0.056(3) Uani 1 d . . .
C2 C 0.2645(6) 0.0633(10) 0.2233(3) 0.051(3) Uani 1 d . . .
B1 B 0.4444(6) -0.1437(10) 0.3547(3) 0.041(3) Uani 1 d . . .
B2 B 0.1368(6) 0.1831(11) 0.1961(3) 0.046(3) Uani 1 d . . .
C11 C 0.5242(5) -0.1236(8) 0.3583(3) 0.043(2) Uani 1 d . . .
C12 C 0.5524(5) -0.0209(8) 0.3336(3) 0.047(3) Uani 1 d . . .
C13 C 0.6205(5) -0.0129(9) 0.3367(3) 0.047(2) Uani 1 d . . .
C14 C 0.6669(5) -0.1053(9) 0.3668(3) 0.043(2) Uani 1 d . . .
C15 C 0.6424(5) -0.2043(9) 0.3925(3) 0.049(2) Uani 1 d . . .
C16 C 0.5742(6) -0.2101(9) 0.3885(3) 0.046(2) Uani 1 d . . .
F12 F 0.5094(3) 0.0803(5) 0.30523(17) 0.0622(15) Uani 1 d . . .
F13 F 0.6431(3) 0.0887(5) 0.31017(17) 0.0623(15) Uani 1 d . . .
F14 F 0.7335(3) -0.0944(5) 0.36907(17) 0.0633(15) Uani 1 d . . .
F15 F 0.6887(3) -0.2963(5) 0.42304(17) 0.0603(15) Uani 1 d . . .
F16 F 0.5546(3) -0.3091(5) 0.41727(17) 0.0561(14) Uani 1 d . . .
C21 C 0.4250(5) -0.3174(9) 0.3525(3) 0.046(2) Uani 1 d . . .
C22 C 0.4015(5) -0.3961(9) 0.3841(4) 0.056(3) Uani 1 d . . .
C23 C 0.3833(6) -0.5394(11) 0.3797(4) 0.069(3) Uani 1 d . . .
C24 C 0.3864(6) -0.6138(10) 0.3398(4) 0.064(3) Uani 1 d . . .
C25 C 0.4104(6) -0.5468(10) 0.3060(4) 0.061(3) Uani 1 d . . .
C26 C 0.4290(5) -0.4009(10) 0.3132(3) 0.053(3) Uani 1 d . . .
F22 F 0.3986(3) -0.3325(5) 0.42687(19) 0.0714(17) Uani 1 d . . .
F23 F 0.3599(3) -0.6066(5) 0.4137(2) 0.0820(19) Uani 1 d . . .
F24 F 0.3660(3) -0.7563(5) 0.3336(2) 0.091(2) Uani 1 d . . .
F25 F 0.4158(4) -0.6202(5) 0.2671(2) 0.103(3) Uani 1 d . . .
F26 F 0.4530(3) -0.3385(5) 0.27942(17) 0.0701(18) Uani 1 d . . .
C31 C 0.4185(5) -0.0532(9) 0.3940(3) 0.042(2) Uani 1 d . . .
C32 C 0.3514(6) -0.0544(9) 0.3935(3) 0.047(3) Uani 1 d . . .
C33 C 0.3241(6) 0.0248(10) 0.4242(4) 0.054(3) Uani 1 d . . .
C34 C 0.3667(6) 0.1089(10) 0.4597(4) 0.057(3) Uani 1 d . . .
C35 C 0.4327(6) 0.1191(10) 0.4620(3) 0.059(3) Uani 1 d . . .
C36 C 0.4594(6) 0.0388(9) 0.4309(3) 0.048(3) Uani 1 d . . .
F32 F 0.3041(3) -0.1324(5) 0.35981(17) 0.0584(15) Uani 1 d . . .
F33 F 0.2571(3) 0.0184(5) 0.42221(17) 0.0680(17) Uani 1 d . . .
F34 F 0.3411(3) 0.1862(5) 0.49077(18) 0.0661(16) Uani 1 d . . .
F35 F 0.4780(3) 0.2051(5) 0.49519(17) 0.0658(16) Uani 1 d . . .
F36 F 0.5272(3) 0.0526(5) 0.43541(16) 0.0619(15) Uani 1 d . . .
C41 C 0.0987(5) 0.1719(9) 0.2377(3) 0.043(2) Uani 1 d . . .
C42 C 0.0340(6) 0.2371(10) 0.2299(3) 0.053(3) Uani 1 d . . .
C43 C -0.0050(6) 0.2373(9) 0.2611(3) 0.048(3) Uani 1 d . . .
C44 C 0.0211(6) 0.1656(10) 0.3050(4) 0.057(3) Uani 1 d . . .
C45 C 0.0832(6) 0.1001(10) 0.3154(3) 0.053(3) Uani 1 d . . .
C46 C 0.1220(6) 0.1051(10) 0.2836(3) 0.055(3) Uani 1 d . . .
F42 F 0.0056(3) 0.3064(5) 0.18703(17) 0.0582(15) Uani 1 d . . .
F43 F -0.0683(3) 0.2954(5) 0.25013(18) 0.0659(16) Uani 1 d . . .
F44 F -0.0158(3) 0.1620(5) 0.33669(19) 0.0636(15) Uani 1 d . . .
F45 F 0.1101(3) 0.0342(5) 0.35888(18) 0.0692(17) Uani 1 d . . .
F46 F 0.1827(3) 0.0342(5) 0.29561(17) 0.0654(16) Uani 1 d . . .
C51 C 0.0991(5) 0.0901(8) 0.1465(3) 0.046(3) Uani 1 d . . .
C52 C 0.0388(5) 0.0077(9) 0.1366(3) 0.046(2) Uani 1 d . . .
C53 C 0.0099(6) -0.0669(10) 0.0938(4) 0.056(3) Uani 1 d . . .
C54 C 0.0440(6) -0.0703(9) 0.0600(3) 0.052(3) Uani 1 d . . .
C55 C 0.1040(6) 0.0074(11) 0.0669(3) 0.053(3) Uani 1 d . . .
C56 C 0.1294(5) 0.0790(10) 0.1093(3) 0.050(3) Uani 1 d . . .
F52 F 0.0021(3) 0.0010(5) 0.16919(17) 0.0556(15) Uani 1 d . . .
F53 F -0.0490(3) -0.1408(5) 0.08677(17) 0.0648(16) Uani 1 d . . .
F54 F 0.0181(3) -0.1454(5) 0.01798(17) 0.0628(16) Uani 1 d . . .
F55 F 0.1372(3) 0.0062(5) 0.03211(17) 0.0582(15) Uani 1 d . . .
F56 F 0.1900(3) 0.1535(5) 0.11395(16) 0.0572(14) Uani 1 d . . .
C61 C 0.1512(5) 0.3530(9) 0.1863(3) 0.048(3) Uani 1 d . . .
C62 C 0.1960(5) 0.4341(9) 0.2215(3) 0.050(3) Uani 1 d . . .
C63 C 0.2117(5) 0.5799(10) 0.2171(4) 0.058(3) Uani 1 d . . .
C64 C 0.1819(6) 0.6488(9) 0.1747(4) 0.064(3) Uani 1 d . . .
C65 C 0.1383(5) 0.5741(10) 0.1374(3) 0.049(3) Uani 1 d . . .
C66 C 0.1222(5) 0.4306(10) 0.1445(3) 0.052(3) Uani 1 d . . .
F62 F 0.2271(3) 0.3710(5) 0.26528(18) 0.0647(16) Uani 1 d . . .
F63 F 0.2570(3) 0.6502(5) 0.25420(18) 0.0678(17) Uani 1 d . . .
F64 F 0.1987(3) 0.7894(5) 0.16821(18) 0.0718(17) Uani 1 d . . .
F65 F 0.1088(3) 0.6425(5) 0.09539(18) 0.0668(17) Uani 1 d . . .
F66 F 0.0760(3) 0.3685(5) 0.10584(17) 0.0575(15) Uani 1 d . . .
C4 C 0.2234(5) 0.7813(9) -0.0112(3) 0.049(3) Uani 1 d . . .
C71 C 0.2074(5) 0.8674(9) -0.0547(4) 0.056(3) Uani 1 d . . .
C72 C 0.2210(5) 1.0225(9) -0.0504(3) 0.061(3) Uani 1 d . . .
H72 H 0.2406 1.0648 -0.0195 0.074 Uiso 1 calc R . .
C73 C 0.2052(6) 1.1059(10) -0.0914(4) 0.077(4) Uani 1 d . . .
H73 H 0.2131 1.2064 -0.0887 0.092 Uiso 1 calc R . .
C74 C 0.1781(6) 1.0449(11) -0.1363(4) 0.077(4) Uani 1 d . . .
H74 H 0.1673 1.1040 -0.1642 0.093 Uiso 1 calc R . .
C75 C 0.1662(6) 0.8965(11) -0.1414(3) 0.070(3) Uani 1 d . . .
H75 H 0.1498 0.8550 -0.1726 0.084 Uiso 1 calc R . .
C76 C 0.1787(5) 0.8097(10) -0.1003(3) 0.063(3) Uani 1 d . . .
H76 H 0.1673 0.7107 -0.1037 0.076 Uiso 1 calc R . .
C81 C 0.2803(6) 0.8157(9) 0.0284(3) 0.055(3) Uani 1 d . . .
C82 C 0.3429(6) 0.8620(8) 0.0218(4) 0.057(3) Uani 1 d . . .
H82 H 0.3445 0.8778 -0.0101 0.068 Uiso 1 calc R . .
C83 C 0.4007(6) 0.8846(10) 0.0597(4) 0.068(3) Uani 1 d . . .
H83 H 0.4432 0.9065 0.0549 0.082 Uiso 1 calc R . .
C84 C 0.3944(7) 0.8737(10) 0.1069(5) 0.084(4) Uani 1 d . . .
H84 H 0.4331 0.8937 0.1339 0.101 Uiso 1 calc R . .
C85 C 0.3334(7) 0.8348(9) 0.1147(3) 0.065(3) Uani 1 d . . .
H85 H 0.3304 0.8302 0.1466 0.079 Uiso 1 calc R . .
C86 C 0.2770(5) 0.8028(9) 0.0754(4) 0.055(3) Uani 1 d . . .
H86 H 0.2358 0.7719 0.0806 0.066 Uiso 1 calc R . .
C91 C 0.1818(6) 0.6555(9) -0.0092(3) 0.055(3) Uani 1 d . . .
C92 C 0.2115(5) 0.5334(9) 0.0182(3) 0.053(3) Uani 1 d . . .
H92 H 0.2588 0.5343 0.0359 0.063 Uiso 1 calc R . .
C93 C 0.1718(6) 0.4090(9) 0.0198(3) 0.061(3) Uani 1 d . . .
H93 H 0.1923 0.3278 0.0383 0.073 Uiso 1 calc R . .
C94 C 0.1034(6) 0.4087(9) -0.0059(3) 0.058(3) Uani 1 d . . .
H94 H 0.0770 0.3253 -0.0057 0.070 Uiso 1 calc R . .
C95 C 0.0718(6) 0.5295(10) -0.0324(3) 0.062(3) Uani 1 d . . .
H95 H 0.0240 0.5294 -0.0487 0.075 Uiso 1 calc R . .
C96 C 0.1116(6) 0.6502(9) -0.0348(3) 0.062(3) Uani 1 d . . .
H96 H 0.0906 0.7299 -0.0539 0.074 Uiso 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'
F F 0.0171 0.0103 '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
C1 N1 C2 119.9(9) . . ?
C1 N2 B1 171.2(11) . . ?
C2 N3 B2 174.1(9) . . ?
N2 C1 N1 171.7(12) . . ?
N3 C2 N1 172.4(10) . . ?
N2 B1 C11 106.8(7) . . ?
N2 B1 C31 104.0(7) . . ?
C11 B1 C31 115.8(7) . . ?
N2 B1 C21 105.5(7) . . ?
C11 B1 C21 109.9(7) . . ?
C31 B1 C21 113.9(8) . . ?
N3 B2 C41 110.8(7) . . ?
N3 B2 C61 105.5(8) . . ?
C41 B2 C61 110.1(8) . . ?
N3 B2 C51 101.3(7) . . ?
C41 B2 C51 114.2(9) . . ?
C61 B2 C51 114.2(7) . . ?
C16 C11 C12 111.9(9) . . ?
C16 C11 B1 120.7(9) . . ?
C12 C11 B1 127.4(8) . . ?
C13 C12 F12 116.9(8) . . ?
C13 C12 C11 124.6(8) . . ?
F12 C12 C11 118.5(9) . . ?
C12 C13 C14 119.9(9) . . ?
C12 C13 F13 120.6(8) . . ?
C14 C13 F13 119.6(9) . . ?
F14 C14 C15 123.9(8) . . ?
F14 C14 C13 118.4(8) . . ?
C15 C14 C13 117.7(10) . . ?
C16 C15 C14 121.1(9) . . ?
C16 C15 F15 120.8(9) . . ?
C14 C15 F15 118.0(10) . . ?
C15 C16 F16 117.1(8) . . ?
C15 C16 C11 124.6(9) . . ?
F16 C16 C11 118.2(10) . . ?
C22 C21 C26 111.7(8) . . ?
C22 C21 B1 128.4(8) . . ?
C26 C21 B1 119.9(8) . . ?
C21 C22 C23 126.5(10) . . ?
C21 C22 F22 119.4(7) . . ?
C23 C22 F22 114.0(9) . . ?
C24 C23 F23 119.8(9) . . ?
C24 C23 C22 119.0(10) . . ?
F23 C23 C22 121.2(10) . . ?
C23 C24 C25 119.7(9) . . ?
C23 C24 F24 120.2(10) . . ?
C25 C24 F24 120.1(9) . . ?
F25 C25 C24 120.4(8) . . ?
F25 C25 C26 121.5(9) . . ?
C24 C25 C26 118.1(9) . . ?
F26 C26 C21 118.5(8) . . ?
F26 C26 C25 116.5(9) . . ?
C21 C26 C25 125.0(9) . . ?
C32 C31 C36 111.6(9) . . ?
C32 C31 B1 122.0(8) . . ?
C36 C31 B1 126.4(10) . . ?
F32 C32 C31 120.2(9) . . ?
F32 C32 C33 113.8(10) . . ?
C31 C32 C33 125.9(10) . . ?
F33 C33 C34 117.2(10) . . ?
F33 C33 C32 123.3(10) . . ?
C34 C33 C32 119.4(12) . . ?
C35 C34 C33 118.5(10) . . ?
C35 C34 F34 120.9(10) . . ?
C33 C34 F34 120.5(11) . . ?
C34 C35 F35 122.1(10) . . ?
C34 C35 C36 121.2(10) . . ?
F35 C35 C36 116.6(11) . . ?
F36 C36 C35 118.5(9) . . ?
F36 C36 C31 118.4(9) . . ?
C35 C36 C31 123.1(11) . . ?
C42 C41 C46 111.5(8) . . ?
C42 C41 B2 119.6(8) . . ?
C46 C41 B2 128.9(9) . . ?
F42 C42 C43 115.4(9) . . ?
F42 C42 C41 117.8(8) . . ?
C43 C42 C41 126.9(9) . . ?
F43 C43 C42 123.7(9) . . ?
F43 C43 C44 118.5(9) . . ?
C42 C43 C44 117.7(10) . . ?
C45 C44 F44 121.1(10) . . ?
C45 C44 C43 119.2(9) . . ?
F44 C44 C43 119.7(10) . . ?
F45 C45 C44 119.5(9) . . ?
F45 C45 C46 118.7(10) . . ?
C44 C45 C46 121.7(10) . . ?
F46 C46 C45 118.7(9) . . ?
F46 C46 C41 118.1(9) . . ?
C45 C46 C41 123.0(10) . . ?
C56 C51 C52 111.8(8) . . ?
C56 C51 B2 120.6(10) . . ?
C52 C51 B2 127.5(9) . . ?
F52 C52 C53 114.8(9) . . ?
F52 C52 C51 120.9(8) . . ?
C53 C52 C51 124.2(9) . . ?
F53 C53 C54 120.8(10) . . ?
F53 C53 C52 120.3(9) . . ?
C54 C53 C52 118.8(11) . . ?
F54 C54 C53 120.5(11) . . ?
F54 C54 C55 118.6(10) . . ?
C53 C54 C55 120.7(9) . . ?
C56 C55 F55 122.0(10) . . ?
C56 C55 C54 117.5(9) . . ?
F55 C55 C54 120.4(10) . . ?
C55 C56 F56 114.4(9) . . ?
C55 C56 C51 126.6(10) . . ?
F56 C56 C51 118.9(9) . . ?
C62 C61 C66 112.1(8) . . ?
C62 C61 B2 120.8(8) . . ?
C66 C61 B2 127.0(8) . . ?
F62 C62 C61 118.1(8) . . ?
F62 C62 C63 116.3(8) . . ?
C61 C62 C63 125.6(9) . . ?
F63 C63 C64 120.1(8) . . ?
F63 C63 C62 120.8(9) . . ?
C64 C63 C62 119.1(9) . . ?
C63 C64 C65 118.9(8) . . ?
C63 C64 F64 120.6(9) . . ?
C65 C64 F64 120.3(9) . . ?
F65 C65 C64 118.8(8) . . ?
F65 C65 C66 121.5(8) . . ?
C64 C65 C66 119.6(9) . . ?
F66 C66 C61 120.6(8) . . ?
F66 C66 C65 114.8(8) . . ?
C61 C66 C65 124.7(9) . . ?
C81 C4 C71 120.0(9) . . ?
C81 C4 C91 120.0(9) . . ?
C71 C4 C91 120.0(8) . . ?
C76 C71 C4 122.6(8) . . ?
C76 C71 C72 118.6(8) . . ?
C4 C71 C72 118.8(8) . . ?
C73 C72 C71 119.4(9) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C74 C73 C72 120.6(9) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 120.9(9) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 H74 119.5 . . ?
C76 C75 C74 119.8(9) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C71 C76 C75 120.4(9) . . ?
C71 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C86 C81 C4 120.5(11) . . ?
C86 C81 C82 118.4(9) . . ?
C4 C81 C82 121.0(10) . . ?
C83 C82 C81 122.2(11) . . ?
C83 C82 H82 118.9 . . ?
C81 C82 H82 118.9 . . ?
C82 C83 C84 117.1(13) . . ?
C82 C83 H83 121.5 . . ?
C84 C83 H83 121.5 . . ?
C85 C84 C83 122.2(11) . . ?
C85 C84 H84 118.9 . . ?
C83 C84 H84 118.9 . . ?
C86 C85 C84 119.1(11) . . ?
C86 C85 H85 120.4 . . ?
C84 C85 H85 120.4 . . ?
C85 C86 C81 120.7(11) . . ?
C85 C86 H86 119.7 . . ?
C81 C86 H86 119.7 . . ?
C96 C91 C92 117.7(8) . . ?
C96 C91 C4 121.7(8) . . ?
C92 C91 C4 120.7(9) . . ?
C91 C92 C93 121.3(9) . . ?
C91 C92 H92 119.3 . . ?
C93 C92 H92 119.3 . . ?
C94 C93 C92 118.9(9) . . ?
C94 C93 H93 120.6 . . ?
C92 C93 H93 120.6 . . ?
C93 C94 C95 121.3(9) . . ?
C93 C94 H94 119.3 . . ?
C95 C94 H94 119.3 . . ?
C96 C95 C94 119.4(10) . . ?
C96 C95 H95 120.3 . . ?
C94 C95 H95 120.3 . . ?
C95 C96 C91 121.4(9) . . ?
C95 C96 H96 119.3 . . ?
C91 C96 H96 119.3 . . ?
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 C1 1.279(11) . ?
N1 C2 1.285(13) . ?
N2 C1 1.133(11) . ?
N2 B1 1.517(11) . ?
N3 C2 1.157(12) . ?
N3 B2 1.526(13) . ?
B1 C11 1.590(14) . ?
B1 C31 1.602(12) . ?
B1 C21 1.629(12) . ?
B2 C41 1.601(14) . ?
B2 C61 1.618(12) . ?
B2 C51 1.625(12) . ?
C11 C16 1.360(11) . ?
C11 C12 1.394(11) . ?
C12 C13 1.348(12) . ?
C12 F12 1.351(9) . ?
C13 C14 1.353(11) . ?
C13 F13 1.361(9) . ?
C14 F14 1.324(10) . ?
C14 C15 1.350(12) . ?
C15 C16 1.343(12) . ?
C15 F15 1.355(9) . ?
C16 F16 1.358(9) . ?
C21 C22 1.349(12) . ?
C21 C26 1.376(11) . ?
C22 C23 1.354(12) . ?
C22 F22 1.369(9) . ?
C23 C24 1.344(12) . ?
C23 F23 1.347(11) . ?
C24 C25 1.351(13) . ?
C24 F24 1.359(9) . ?
C25 F25 1.329(10) . ?
C25 C26 1.381(12) . ?
C26 F26 1.333(9) . ?
C31 C32 1.346(13) . ?
C31 C36 1.400(11) . ?
C32 F32 1.333(9) . ?
C32 C33 1.373(12) . ?
C33 F33 1.335(11) . ?
C33 C34 1.348(13) . ?
C34 C35 1.314(14) . ?
C34 F34 1.353(10) . ?
C35 F35 1.347(10) . ?
C35 C36 1.380(12) . ?
C36 F36 1.338(11) . ?
C41 C42 1.386(13) . ?
C41 C46 1.390(11) . ?
C42 F42 1.338(9) . ?
C42 C43 1.356(13) . ?
C43 F43 1.325(11) . ?
C43 C44 1.367(12) . ?
C44 C45 1.335(14) . ?
C44 F44 1.336(11) . ?
C45 F45 1.335(9) . ?
C45 C46 1.365(13) . ?
C46 F46 1.332(11) . ?
C51 C56 1.381(13) . ?
C51 C52 1.381(13) . ?
C52 F52 1.357(10) . ?
C52 C53 1.362(12) . ?
C53 F53 1.325(11) . ?
C53 C54 1.343(13) . ?
C54 F54 1.340(9) . ?
C54 C55 1.361(14) . ?
C55 C56 1.333(11) . ?
C55 F55 1.356(10) . ?
C56 F56 1.368(10) . ?
C61 C62 1.346(11) . ?
C61 C66 1.355(10) . ?
C62 F62 1.343(9) . ?
C62 C63 1.383(11) . ?
C63 F63 1.331(10) . ?
C63 C64 1.332(12) . ?
C64 C65 1.339(12) . ?
C64 F64 1.354(9) . ?
C65 F65 1.319(8) . ?
C65 C66 1.380(11) . ?
C66 F66 1.330(9) . ?
C4 C81 1.374(12) . ?
C4 C71 1.420(11) . ?
C4 C91 1.433(12) . ?
C71 C76 1.355(11) . ?
C71 C72 1.441(11) . ?
C72 C73 1.350(10) . ?
C72 H72 0.9300 . ?
C73 C74 1.348(11) . ?
C73 H73 0.9300 . ?
C74 C75 1.377(12) . ?
C74 H74 0.9300 . ?
C75 C76 1.373(11) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C86 1.368(11) . ?
C81 C82 1.397(14) . ?
C82 C83 1.339(13) . ?
C82 H82 0.9300 . ?
C83 C84 1.392(13) . ?
C83 H83 0.9300 . ?
C84 C85 1.361(16) . ?
C84 H84 0.9300 . ?
C85 C86 1.359(12) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C91 C96 1.377(13) . ?
C91 C92 1.388(10) . ?
C92 C93 1.397(11) . ?
C92 H92 0.9300 . ?
C93 C94 1.346(13) . ?
C93 H93 0.9300 . ?
C94 C95 1.378(11) . ?
C94 H94 0.9300 . ?
C95 C96 1.376(12) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
