#------------------------------------------------------------------------------
#$Date: 2017-06-27 04:13:01 +0300 (Tue, 27 Jun 2017) $
#$Revision: 198148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/63/1546397.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_1546397
loop_
_publ_author_name
'Landmann, Johannes'
'Hennig, Philipp T.'
'Ignat'ev, Nikolai'
'Finze, Maik'
_publ_section_title
;
 Borylation of Fluorinated Arenes with the Boron-centred Nucleophile
 B(CN)32− -- a Unique Entry to Aryltricyanoborates
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC02249B
_journal_year                    2017
_chemical_formula_moiety         'C12 B2 F4 N6, 2(C8 H20 N)'
_chemical_formula_sum            'C28 H40 B2 F4 N8'
_chemical_formula_weight         586.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-09 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                103.804(2)
_cell_angle_beta                 92.966(2)
_cell_angle_gamma                107.242(2)
_cell_formula_units_Z            3
_cell_length_a                   9.2925(5)
_cell_length_b                   13.9870(7)
_cell_length_c                   19.7322(10)
_cell_measurement_reflns_used    8531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.32
_cell_volume                     2357.9(2)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31095
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.886
_diffrn_reflns_theta_min         1.072
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         10150
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0775P)²+1.1324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6261
_reflns_number_total             10150
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc02249b2.cif
_cod_data_source_block           JL022_JL_Et4N2B4c
_cod_original_cell_volume        2357.8(2)
_cod_database_code               1546397
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3261(3) 0.3143(2) 0.02789(14) 0.0180(6) Uani 1 1 d . . . . .
C1 C 0.1825(3) 0.23004(19) 0.04356(12) 0.0189(5) Uani 1 1 d . . . . .
N1 N 0.0770(3) 0.17176(17) 0.05482(11) 0.0275(5) Uani 1 1 d . . . . .
C2 C 0.4581(3) 0.26269(19) 0.01351(12) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.5534(3) 0.22719(18) 0.00657(12) 0.0305(5) Uani 1 1 d . . . . .
C3 C 0.2709(3) 0.33916(19) -0.04162(13) 0.0208(5) Uani 1 1 d . . . . .
N3 N 0.2230(3) 0.35202(18) -0.09148(12) 0.0329(6) Uani 1 1 d . . . . .
B2 B 0.5682(3) 0.6792(2) 0.29086(16) 0.0242(7) Uani 1 1 d . . . . .
C4 C 0.6660(3) 0.6565(2) 0.34987(14) 0.0275(6) Uani 1 1 d . . . . .
N4 N 0.7452(3) 0.6459(2) 0.39068(14) 0.0483(7) Uani 1 1 d . . . . .
C5 C 0.4344(3) 0.7174(2) 0.32030(15) 0.0379(8) Uani 1 1 d . . . . .
N5 N 0.3350(3) 0.7445(2) 0.33879(15) 0.0554(8) Uani 1 1 d . . . . .
C6 C 0.6856(3) 0.7739(2) 0.26994(15) 0.0317(7) Uani 1 1 d . . . . .
N6 N 0.7764(3) 0.8408(2) 0.25745(14) 0.0499(7) Uani 1 1 d . . . . .
C11 C 0.3852(3) 0.41278(18) 0.09633(12) 0.0164(5) Uani 1 1 d . . . . .
C12 C 0.3988(3) 0.51442(19) 0.09847(12) 0.0192(5) Uani 1 1 d . . . . .
F12 F 0.35982(18) 0.53951(11) 0.03978(7) 0.0308(4) Uani 1 1 d . . . . .
C13 C 0.4512(3) 0.59375(18) 0.15929(13) 0.0203(5) Uani 1 1 d . . . . .
F13 F 0.45538(18) 0.68991(11) 0.15516(8) 0.0321(4) Uani 1 1 d . . . . .
C14 C 0.4981(3) 0.58049(18) 0.22256(12) 0.0179(5) Uani 1 1 d . . . . .
C15 C 0.4815(3) 0.47825(19) 0.22094(12) 0.0176(5) Uani 1 1 d . . . . .
F15 F 0.52139(16) 0.45379(11) 0.27974(7) 0.0262(4) Uani 1 1 d . . . . .
C16 C 0.4282(3) 0.39868(17) 0.16039(12) 0.0156(5) Uani 1 1 d . . . . .
F16 F 0.41900(16) 0.30187(10) 0.16420(7) 0.0220(3) Uani 1 1 d . . . . .
B3 B 0.4008(3) 0.2935(2) 0.38711(15) 0.0227(6) Uani 1 1 d . . . . .
C21 C 0.5273(3) 0.2638(2) 0.34269(14) 0.0240(6) Uani 1 1 d . . . . .
N21 N 0.6079(3) 0.23390(19) 0.30798(13) 0.0348(6) Uani 1 1 d . . . . .
C22 C 0.2667(3) 0.2829(2) 0.32864(14) 0.0264(6) Uani 1 1 d . . . . .
N22 N 0.1723(3) 0.26996(19) 0.28476(13) 0.0360(6) Uani 1 1 d . . . . .
C23 C 0.3419(3) 0.2051(2) 0.42661(14) 0.0248(6) Uani 1 1 d . . . . .
N23 N 0.3038(3) 0.14110(19) 0.45487(13) 0.0350(6) Uani 1 1 d . . . . .
C24 C 0.4559(3) 0.40488(19) 0.44490(13) 0.0225(6) Uani 1 1 d . . . . .
C25 C 0.3533(3) 0.4445(2) 0.47876(16) 0.0215(7) Uani 0.870(3) 1 d . . P A 1
F25 F 0.20390(18) 0.39114(13) 0.45950(9) 0.0299(5) Uani 0.870(3) 1 d . . P A 1
C26 C 0.3927(3) 0.5348(2) 0.53145(16) 0.0233(7) Uani 0.870(3) 1 d . . P A 1
F26 F 0.27888(18) 0.56462(13) 0.56061(9) 0.0322(5) Uani 0.870(3) 1 d . . P A 1
C27 C 0.412(2) 0.4883(19) 0.4409(11) 0.033(6) Uani 0.130(3) 1 d . . P A 2
F27 F 0.3267(14) 0.4905(9) 0.3825(6) 0.036(4) Uani 0.130(3) 1 d . . P A 2
C28 C 0.470(2) 0.5843(16) 0.4929(11) 0.026(5) Uani 0.130(3) 1 d . . P A 2
F28 F 0.4345(15) 0.6663(9) 0.4802(6) 0.038(4) Uani 0.130(3) 1 d . . P A 2
N30 N 0.9271(2) 0.43920(16) 0.19703(11) 0.0248(5) Uani 1 1 d . . . . .
C31 C 0.8728(3) 0.5334(2) 0.20976(15) 0.0308(6) Uani 1 1 d . . . . .
H31A H 0.8028 0.5260 0.1679 0.037 Uiso 1 1 calc R U . . .
H31B H 0.8138 0.5338 0.2501 0.037 Uiso 1 1 calc R U . . .
C32 C 0.9968(4) 0.6371(2) 0.22453(17) 0.0413(8) Uani 1 1 d . . . . .
H32A H 1.0607 0.6364 0.1865 0.062 Uiso 1 1 calc R U . . .
H32B H 1.0592 0.6499 0.2693 0.062 Uiso 1 1 calc R U . . .
H32C H 0.9507 0.6923 0.2273 0.062 Uiso 1 1 calc R U . . .
C33 C 1.0300(3) 0.4463(2) 0.26243(16) 0.0367(7) Uani 1 1 d . . . . .
H33A H 1.0709 0.3873 0.2520 0.044 Uiso 1 1 calc R U . . .
H33B H 1.1172 0.5110 0.2721 0.044 Uiso 1 1 calc R U . . .
C34 C 0.9542(4) 0.4452(3) 0.32740(16) 0.0451(8) Uani 1 1 d . . . . .
H34A H 0.9098 0.5017 0.3374 0.068 Uiso 1 1 calc R U . . .
H34B H 1.0294 0.4547 0.3672 0.068 Uiso 1 1 calc R U . . .
H34C H 0.8739 0.3785 0.3202 0.068 Uiso 1 1 calc R U . . .
C35 C 0.7864(3) 0.3457(2) 0.18291(15) 0.0312(7) Uani 1 1 d . . . . .
H35A H 0.7204 0.3455 0.1418 0.037 Uiso 1 1 calc R U . . .
H35B H 0.7298 0.3525 0.2240 0.037 Uiso 1 1 calc R U . . .
C36 C 0.8168(3) 0.2421(2) 0.16868(16) 0.0364(7) Uani 1 1 d . . . . .
H36A H 0.8724 0.2342 0.1279 0.055 Uiso 1 1 calc R U . . .
H36B H 0.7200 0.1855 0.1590 0.055 Uiso 1 1 calc R U . . .
H36C H 0.8777 0.2399 0.2100 0.055 Uiso 1 1 calc R U . . .
C37 C 1.0208(3) 0.4340(2) 0.13803(16) 0.0386(7) Uani 1 1 d . . . . .
H37A H 1.0589 0.3741 0.1343 0.046 Uiso 1 1 calc R U . . .
H37B H 1.1101 0.4977 0.1496 0.046 Uiso 1 1 calc R U . . .
C38 C 0.9366(4) 0.4231(3) 0.06625(17) 0.0493(9) Uani 1 1 d . . . . .
H38A H 1.0068 0.4228 0.0309 0.074 Uiso 1 1 calc R U . . .
H38B H 0.8974 0.4815 0.0693 0.074 Uiso 1 1 calc R U . . .
H38C H 0.8518 0.3578 0.0527 0.074 Uiso 1 1 calc R U . . .
N40 N 0.8336(2) 0.14260(16) 0.46045(11) 0.0223(5) Uani 0.821(4) 1 d . . P B -3
C41 C 0.8815(4) 0.1713(3) 0.39460(16) 0.0275(8) Uani 0.821(4) 1 d . . P B -3
H41A H 0.7961 0.1845 0.3705 0.033 Uiso 0.821(4) 1 calc R U P B -3
H41B H 0.9675 0.2370 0.4081 0.033 Uiso 0.821(4) 1 calc R U P B -3
C42 C 0.9283(4) 0.0922(3) 0.34360(18) 0.0343(9) Uani 0.821(4) 1 d . . P B -3
H42A H 0.8426 0.0276 0.3279 0.051 Uiso 0.821(4) 1 calc R U P B -3
H42B H 1.0138 0.0788 0.3665 0.051 Uiso 0.821(4) 1 calc R U P B -3
H42C H 0.9593 0.1181 0.3029 0.051 Uiso 0.821(4) 1 calc R U P B -3
C43 C 0.7600(4) 0.2186(3) 0.49974(17) 0.0285(8) Uani 0.821(4) 1 d . . P B -3
H43A H 0.6752 0.2193 0.4676 0.034 Uiso 0.821(4) 1 calc R U P B -3
H43B H 0.7160 0.1932 0.5392 0.034 Uiso 0.821(4) 1 calc R U P B -3
C44 C 0.8641(7) 0.3278(5) 0.5286(3) 0.0428(13) Uani 0.821(4) 1 d . . P B -3
H44A H 0.9092 0.3540 0.4901 0.064 Uiso 0.821(4) 1 calc R U P B -3
H44B H 0.9449 0.3291 0.5631 0.064 Uiso 0.821(4) 1 calc R U P B -3
H44C H 0.8063 0.3719 0.5515 0.064 Uiso 0.821(4) 1 calc R U P B -3
C45 C 0.9725(4) 0.1462(2) 0.50609(15) 0.0212(7) Uani 0.821(4) 1 d . . P B -3
H45A H 1.0152 0.0936 0.4799 0.025 Uiso 0.821(4) 1 calc R U P B -3
H45B H 1.0497 0.2151 0.5129 0.025 Uiso 0.821(4) 1 calc R U P B -3
C46 C 0.9495(4) 0.1282(3) 0.57694(17) 0.0310(9) Uani 0.821(4) 1 d . . P B -3
H46A H 0.8900 0.0554 0.5714 0.047 Uiso 0.821(4) 1 calc R U P B -3
H46B H 0.8949 0.1734 0.6015 0.047 Uiso 0.821(4) 1 calc R U P B -3
H46C H 1.0485 0.1439 0.6044 0.047 Uiso 0.821(4) 1 calc R U P B -3
C47 C 0.7222(4) 0.0342(2) 0.44486(17) 0.0245(8) Uani 0.821(4) 1 d . . P B -3
H47A H 0.6932 0.0198 0.4899 0.029 Uiso 0.821(4) 1 calc R U P B -3
H47B H 0.7737 -0.0159 0.4231 0.029 Uiso 0.821(4) 1 calc R U P B -3
C48 C 0.5791(4) 0.0160(3) 0.3965(2) 0.0320(9) Uani 0.821(4) 1 d . . P B -3
H48A H 0.6064 0.0310 0.3520 0.048 Uiso 0.821(4) 1 calc R U P B -3
H48B H 0.5232 0.0617 0.4190 0.048 Uiso 0.821(4) 1 calc R U P B -3
H48C H 0.5150 -0.0566 0.3873 0.048 Uiso 0.821(4) 1 calc R U P B -3
N50 N 0.8336(2) 0.14260(16) 0.46045(11) 0.0223(5) Uani 0.179(4) 1 d D . P B -4
C50 C 0.885(2) 0.0959(18) 0.3916(5) 0.064(6) Uani 0.179(4) 1 d D U P B -4
H50A H 0.9972 0.1272 0.3968 0.077 Uiso 0.179(4) 1 calc R U P B -4
H50B H 0.8644 0.0210 0.3877 0.077 Uiso 0.179(4) 1 calc R U P B -4
C51 C 0.822(3) 0.1046(18) 0.3219(8) 0.062(6) Uani 0.179(4) 1 d D U P B -4
H51A H 0.8586 0.0628 0.2835 0.094 Uiso 0.179(4) 1 calc R U P B -4
H51B H 0.8569 0.1774 0.3206 0.094 Uiso 0.179(4) 1 calc R U P B -4
H51C H 0.7111 0.0791 0.3165 0.094 Uiso 0.179(4) 1 calc R U P B -4
C52 C 0.878(2) 0.2590(5) 0.4703(9) 0.054(5) Uani 0.179(4) 1 d D U P B -4
H52A H 0.9778 0.2819 0.4535 0.065 Uiso 0.179(4) 1 calc R U P B -4
H52B H 0.8031 0.2726 0.4395 0.065 Uiso 0.179(4) 1 calc R U P B -4
C53 C 0.888(6) 0.326(4) 0.5441(13) 0.094(11) Uani 0.179(4) 1 d D U P B -4
H53A H 0.9882 0.3794 0.5570 0.141 Uiso 0.179(4) 1 calc R U P B -4
H53B H 0.8752 0.2823 0.5771 0.141 Uiso 0.179(4) 1 calc R U P B -4
H53C H 0.8087 0.3587 0.5461 0.141 Uiso 0.179(4) 1 calc R U P B -4
C54 C 0.6614(6) 0.1040(9) 0.4461(7) 0.027(4) Uani 0.179(4) 1 d D U P B -4
H54A H 0.6199 0.1303 0.4893 0.032 Uiso 0.179(4) 1 calc R U P B -4
H54B H 0.6286 0.1328 0.4090 0.032 Uiso 0.179(4) 1 calc R U P B -4
C55 C 0.596(3) -0.0129(10) 0.4230(12) 0.051(6) Uani 0.179(4) 1 d D U P B -4
H55A H 0.4875 -0.0340 0.4280 0.077 Uiso 0.179(4) 1 calc R U P B -4
H55B H 0.6490 -0.0428 0.4523 0.077 Uiso 0.179(4) 1 calc R U P B -4
H55C H 0.6088 -0.0380 0.3736 0.077 Uiso 0.179(4) 1 calc R U P B -4
C56 C 0.895(2) 0.1115(14) 0.5213(7) 0.129(11) Uani 0.179(4) 1 d D U P B -4
H56A H 0.8335 0.0391 0.5182 0.155 Uiso 0.179(4) 1 calc R U P B -4
H56B H 1.0000 0.1114 0.5147 0.155 Uiso 0.179(4) 1 calc R U P B -4
C57 C 0.899(5) 0.176(3) 0.5947(11) 0.131(11) Uani 0.179(4) 1 d D U P B -4
H57A H 0.7961 0.1749 0.6033 0.196 Uiso 0.179(4) 1 calc R U P B -4
H57B H 0.9632 0.2477 0.5997 0.196 Uiso 0.179(4) 1 calc R U P B -4
H57C H 0.9418 0.1476 0.6288 0.196 Uiso 0.179(4) 1 calc R U P B -4
N60 N 0.2449(2) -0.04308(15) 0.15139(10) 0.0211(5) Uani 0.868(3) 1 d . . P C -5
C60 C 0.2979(3) 0.0350(2) 0.10993(17) 0.0264(7) Uani 0.868(3) 1 d . . P C -5
H60A H 0.4037 0.0785 0.1296 0.032 Uiso 0.868(3) 1 calc R U P C -5
H60B H 0.2341 0.0812 0.1163 0.032 Uiso 0.868(3) 1 calc R U P C -5
C61 C 0.2927(9) -0.0112(7) 0.0316(4) 0.0323(16) Uani 0.868(3) 1 d . . P C -5
H61A H 0.1870 -0.0483 0.0105 0.048 Uiso 0.868(3) 1 calc R U P C -5
H61B H 0.3515 -0.0597 0.0245 0.048 Uiso 0.868(3) 1 calc R U P C -5
H61C H 0.3363 0.0445 0.0093 0.048 Uiso 0.868(3) 1 calc R U P C -5
C62 C 0.0819(3) -0.1101(2) 0.12571(15) 0.0238(7) Uani 0.868(3) 1 d . . P C -5
H62A H 0.0755 -0.1491 0.0761 0.029 Uiso 0.868(3) 1 calc R U P C -5
H62B H 0.0534 -0.1616 0.1536 0.029 Uiso 0.868(3) 1 calc R U P C -5
C63 C -0.0328(4) -0.0525(3) 0.1301(2) 0.0288(9) Uani 0.868(3) 1 d . . P C -5
H63A H -0.0087 -0.0033 0.1011 0.043 Uiso 0.868(3) 1 calc R U P C -5
H63B H -0.0294 -0.0146 0.1792 0.043 Uiso 0.868(3) 1 calc R U P C -5
H63C H -0.1349 -0.1021 0.1129 0.043 Uiso 0.868(3) 1 calc R U P C -5
C64 C 0.2614(4) 0.0179(2) 0.22730(15) 0.0305(8) Uani 0.868(3) 1 d . . P C -5
H64A H 0.3697 0.0594 0.2426 0.037 Uiso 0.868(3) 1 calc R U P C -5
H64B H 0.2029 0.0672 0.2299 0.037 Uiso 0.868(3) 1 calc R U P C -5
C65 C 0.2096(5) -0.0455(4) 0.2783(2) 0.0401(11) Uani 0.868(3) 1 d . . P C -5
H65A H 0.0997 -0.0808 0.2672 0.060 Uiso 0.868(3) 1 calc R U P C -5
H65B H 0.2328 0.0002 0.3263 0.060 Uiso 0.868(3) 1 calc R U P C -5
H65C H 0.2625 -0.0973 0.2746 0.060 Uiso 0.868(3) 1 calc R U P C -5
C66 C 0.3397(3) -0.1162(2) 0.14391(16) 0.0245(7) Uani 0.868(3) 1 d . . P C -5
H66A H 0.3058 -0.1633 0.1744 0.029 Uiso 0.868(3) 1 calc R U P C -5
H66B H 0.3188 -0.1596 0.0946 0.029 Uiso 0.868(3) 1 calc R U P C -5
C67 C 0.5085(6) -0.0642(4) 0.1623(3) 0.0344(12) Uani 0.868(3) 1 d . . P C -5
H67A H 0.5591 -0.1170 0.1597 0.052 Uiso 0.868(3) 1 calc R U P C -5
H67B H 0.5307 -0.0182 0.2102 0.052 Uiso 0.868(3) 1 calc R U P C -5
H67C H 0.5457 -0.0234 0.1291 0.052 Uiso 0.868(3) 1 calc R U P C -5
N70 N 0.2449(2) -0.04308(15) 0.15139(10) 0.0211(5) Uani 0.132(3) 1 d . . P C -6
C70 C 0.223(2) -0.0972(14) 0.0710(9) 0.017(4) Uani 0.132(3) 1 d . U P C -6
H70A H 0.2855 -0.1441 0.0632 0.021 Uiso 0.132(3) 1 calc R U P C -6
H70B H 0.1153 -0.1408 0.0567 0.021 Uiso 0.132(3) 1 calc R U P C -6
C71 C 0.264(5) -0.025(4) 0.024(3) 0.017(9) Uani 0.132(3) 1 d . U P C -6
H71A H 0.2624 -0.0662 -0.0244 0.025 Uiso 0.132(3) 1 calc R U P C -6
H71B H 0.3654 0.0246 0.0409 0.025 Uiso 0.132(3) 1 calc R U P C -6
H71C H 0.1895 0.0119 0.0236 0.025 Uiso 0.132(3) 1 calc R U P C -6
C72 C 0.156(2) 0.0365(15) 0.1633(10) 0.023(5) Uani 0.132(3) 1 d . U P C -6
H72A H 0.1766 0.0750 0.2137 0.028 Uiso 0.132(3) 1 calc R U P C -6
H72B H 0.1954 0.0873 0.1359 0.028 Uiso 0.132(3) 1 calc R U P C -6
C73 C -0.015(3) -0.0098(19) 0.1429(14) 0.023(7) Uani 0.132(3) 1 d . U P C -6
H73A H -0.0372 -0.0470 0.0928 0.034 Uiso 0.132(3) 1 calc R U P C -6
H73B H -0.0607 0.0458 0.1518 0.034 Uiso 0.132(3) 1 calc R U P C -6
H73C H -0.0562 -0.0583 0.1709 0.034 Uiso 0.132(3) 1 calc R U P C -6
C74 C 0.190(2) -0.1245(14) 0.1869(9) 0.020(4) Uani 0.132(3) 1 d . U P C -6
H74A H 0.2535 -0.1709 0.1780 0.025 Uiso 0.132(3) 1 calc R U P C -6
H74B H 0.0849 -0.1664 0.1653 0.025 Uiso 0.132(3) 1 calc R U P C -6
C75 C 0.191(4) -0.086(2) 0.2688(17) 0.030(8) Uani 0.132(3) 1 d . U P C -6
H75A H 0.2964 -0.0536 0.2918 0.045 Uiso 0.132(3) 1 calc R U P C -6
H75B H 0.1421 -0.1459 0.2868 0.045 Uiso 0.132(3) 1 calc R U P C -6
H75C H 0.1358 -0.0360 0.2788 0.045 Uiso 0.132(3) 1 calc R U P C -6
C76 C 0.406(2) 0.0274(16) 0.1773(11) 0.031(5) Uani 0.132(3) 1 d . U P C -6
H76A H 0.4110 0.0657 0.2270 0.037 Uiso 0.132(3) 1 calc R U P C -6
H76B H 0.4316 0.0790 0.1495 0.037 Uiso 0.132(3) 1 calc R U P C -6
C77 C 0.525(5) -0.030(2) 0.172(2) 0.030(9) Uani 0.132(3) 1 d . U P C -6
H77A H 0.5156 -0.0724 0.1239 0.046 Uiso 0.132(3) 1 calc R U P C -6
H77B H 0.5084 -0.0746 0.2044 0.046 Uiso 0.132(3) 1 calc R U P C -6
H77C H 0.6272 0.0211 0.1853 0.046 Uiso 0.132(3) 1 calc R U P C -6
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
C3 B1 C1 105.8(2) . .
C3 B1 C2 109.7(2) . .
C1 B1 C2 108.1(2) . .
C3 B1 C11 115.1(2) . .
C1 B1 C11 109.0(2) . .
C2 B1 C11 108.90(19) . .
N1 C1 B1 177.8(3) . .
N2 C2 B1 176.8(3) . .
N3 C3 B1 175.6(3) . .
C5 B2 C4 112.1(2) . .
C5 B2 C6 107.6(2) . .
C4 B2 C6 103.9(2) . .
C5 B2 C14 108.7(2) . .
C4 B2 C14 113.5(2) . .
C6 B2 C14 110.9(2) . .
N4 C4 B2 174.6(3) . .
N5 C5 B2 177.1(3) . .
N6 C6 B2 175.8(3) . .
C12 C11 C16 113.9(2) . .
C12 C11 B1 126.3(2) . .
C16 C11 B1 119.8(2) . .
F12 C12 C13 117.3(2) . .
F12 C12 C11 120.4(2) . .
C13 C12 C11 122.4(2) . .
F13 C13 C14 119.3(2) . .
F13 C13 C12 116.9(2) . .
C14 C13 C12 123.8(2) . .
C13 C14 C15 113.9(2) . .
C13 C14 B2 120.9(2) . .
C15 C14 B2 125.2(2) . .
F15 C15 C16 117.4(2) . .
F15 C15 C14 120.2(2) . .
C16 C15 C14 122.4(2) . .
F16 C16 C15 117.7(2) . .
F16 C16 C11 118.8(2) . .
C15 C16 C11 123.5(2) . .
C23 B3 C21 106.1(2) . .
C23 B3 C22 108.5(2) . .
C21 B3 C22 104.2(2) . .
C23 B3 C24 108.5(2) . .
C21 B3 C24 116.1(2) . .
C22 B3 C24 113.0(2) . .
N21 C21 B3 173.6(3) . .
N22 C22 B3 175.9(3) . .
N23 C23 B3 177.9(3) . .
C28 C24 C27 113.8(12) 2_666 .
C25 C24 C26 114.0(2) . 2_666
C28 C24 B3 120.1(8) 2_666 .
C27 C24 B3 125.2(9) . .
C25 C24 B3 120.9(2) . .
C26 C24 B3 124.9(2) 2_666 .
F25 C25 C24 118.2(2) . .
F25 C25 C26 117.9(3) . .
C24 C25 C26 123.9(3) . .
F26 C26 C25 117.6(3) . .
F26 C26 C24 120.4(3) . 2_666
C25 C26 C24 122.0(3) . 2_666
C24 C27 F27 123.0(16) . .
C24 C27 C28 121.2(16) . .
F27 C27 C28 115.2(19) . .
C24 C28 F28 119.2(16) 2_666 .
C24 C28 C27 123.5(16) 2_666 .
F28 C28 C27 116.9(17) . .
C37 N30 C35 112.0(2) . .
C37 N30 C31 112.1(2) . .
C35 N30 C31 106.28(19) . .
C37 N30 C33 106.1(2) . .
C35 N30 C33 110.8(2) . .
C31 N30 C33 109.5(2) . .
C32 C31 N30 115.4(2) . .
C32 C31 H31A 108.4 . .
N30 C31 H31A 108.4 . .
C32 C31 H31B 108.4 . .
N30 C31 H31B 108.4 . .
H31A C31 H31B 107.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 N30 114.9(2) . .
C34 C33 H33A 108.5 . .
N30 C33 H33A 108.5 . .
C34 C33 H33B 108.5 . .
N30 C33 H33B 108.5 . .
H33A C33 H33B 107.5 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N30 C35 C36 114.5(2) . .
N30 C35 H35A 108.6 . .
C36 C35 H35A 108.6 . .
N30 C35 H35B 108.6 . .
C36 C35 H35B 108.6 . .
H35A C35 H35B 107.6 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N30 C37 C38 114.6(2) . .
N30 C37 H37A 108.6 . .
C38 C37 H37A 108.6 . .
N30 C37 H37B 108.6 . .
C38 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C41 N40 C47 112.0(2) . .
C41 N40 C43 109.4(2) . .
C47 N40 C43 108.8(2) . .
C41 N40 C45 109.0(2) . .
C47 N40 C45 107.7(2) . .
C43 N40 C45 110.0(2) . .
C42 C41 N40 115.3(3) . .
C42 C41 H41A 108.4 . .
N40 C41 H41A 108.4 . .
C42 C41 H41B 108.4 . .
N40 C41 H41B 108.4 . .
H41A C41 H41B 107.5 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 N40 115.1(3) . .
C44 C43 H43A 108.5 . .
N40 C43 H43A 108.5 . .
C44 C43 H43B 108.5 . .
N40 C43 H43B 108.5 . .
H43A C43 H43B 107.5 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 N40 116.9(3) . .
C46 C45 H45A 108.1 . .
N40 C45 H45A 108.1 . .
C46 C45 H45B 108.1 . .
N40 C45 H45B 108.1 . .
H45A C45 H45B 107.3 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N40 C47 C48 114.4(3) . .
N40 C47 H47A 108.7 . .
C48 C47 H47A 108.7 . .
N40 C47 H47B 108.7 . .
C48 C47 H47B 108.7 . .
H47A C47 H47B 107.6 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C56 N50 C52 114.2(7) . .
C56 N50 C54 113.2(7) . .
C52 N50 C54 105.0(9) . .
C56 N50 C50 111.4(7) . .
C52 N50 C50 107.6(12) . .
C54 N50 C50 104.8(10) . .
C51 C50 N50 121.2(13) . .
C51 C50 H50A 107.0 . .
N50 C50 H50A 107.0 . .
C51 C50 H50B 107.0 . .
N50 C50 H50B 107.0 . .
H50A C50 H50B 106.8 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C53 C52 N50 117(2) . .
C53 C52 H52A 108.1 . .
N50 C52 H52A 108.1 . .
C53 C52 H52B 108.1 . .
N50 C52 H52B 108.1 . .
H52A C52 H52B 107.3 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 N50 113.0(12) . .
C55 C54 H54A 109.0 . .
N50 C54 H54A 109.0 . .
C55 C54 H54B 109.0 . .
N50 C54 H54B 109.0 . .
H54A C54 H54B 107.8 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C57 C56 N50 118.0(18) . .
C57 C56 H56A 107.8 . .
N50 C56 H56A 107.8 . .
C57 C56 H56B 107.8 . .
N50 C56 H56B 107.8 . .
H56A C56 H56B 107.2 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C60 N60 C62 111.5(2) . .
C60 N60 C64 106.6(2) . .
C62 N60 C64 110.7(2) . .
C60 N60 C66 111.0(2) . .
C62 N60 C66 106.7(2) . .
C64 N60 C66 110.5(2) . .
N60 C60 C61 114.8(4) . .
N60 C60 H60A 108.6 . .
C61 C60 H60A 108.6 . .
N60 C60 H60B 108.6 . .
C61 C60 H60B 108.6 . .
H60A C60 H60B 107.5 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C63 C62 N60 115.3(3) . .
C63 C62 H62A 108.4 . .
N60 C62 H62A 108.4 . .
C63 C62 H62B 108.4 . .
N60 C62 H62B 108.4 . .
H62A C62 H62B 107.5 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C65 C64 N60 115.6(3) . .
C65 C64 H64A 108.4 . .
N60 C64 H64A 108.4 . .
C65 C64 H64B 108.4 . .
N60 C64 H64B 108.4 . .
H64A C64 H64B 107.4 . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C67 C66 N60 115.3(3) . .
C67 C66 H66A 108.4 . .
N60 C66 H66A 108.4 . .
C67 C66 H66B 108.4 . .
N60 C66 H66B 108.4 . .
H66A C66 H66B 107.5 . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C74 N70 C76 115.3(11) . .
C74 N70 C72 112.9(10) . .
C76 N70 C72 101.3(11) . .
C74 N70 C70 107.1(10) . .
C76 N70 C70 111.8(11) . .
C72 N70 C70 108.4(10) . .
C71 C70 N70 116(2) . .
C71 C70 H70A 108.3 . .
N70 C70 H70A 108.3 . .
C71 C70 H70B 108.3 . .
N70 C70 H70B 108.3 . .
H70A C70 H70B 107.4 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C73 C72 N70 115.3(16) . .
C73 C72 H72A 108.5 . .
N70 C72 H72A 108.5 . .
C73 C72 H72B 108.5 . .
N70 C72 H72B 108.5 . .
H72A C72 H72B 107.5 . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
N70 C74 C75 115.8(16) . .
N70 C74 H74A 108.3 . .
C75 C74 H74A 108.3 . .
N70 C74 H74B 108.3 . .
C75 C74 H74B 108.3 . .
H74A C74 H74B 107.4 . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N70 C76 C77 114.1(19) . .
N70 C76 H76A 108.7 . .
C77 C76 H76A 108.7 . .
N70 C76 H76B 108.7 . .
C77 C76 H76B 108.7 . .
H76A C76 H76B 107.6 . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C3 1.589(4) .
B1 C1 1.597(4) .
B1 C2 1.603(4) .
B1 C11 1.615(3) .
C1 N1 1.145(3) .
C2 N2 1.136(3) .
C3 N3 1.134(3) .
B2 C5 1.578(4) .
B2 C4 1.587(4) .
B2 C6 1.602(4) .
B2 C14 1.623(4) .
C4 N4 1.128(3) .
C5 N5 1.143(4) .
C6 N6 1.145(4) .
C11 C12 1.380(3) .
C11 C16 1.382(3) .
C12 F12 1.350(3) .
C12 C13 1.376(3) .
C13 F13 1.356(3) .
C13 C14 1.373(3) .
C14 C15 1.384(3) .
C15 F15 1.350(3) .
C15 C16 1.374(3) .
C16 F16 1.352(3) .
B3 C23 1.593(4) .
B3 C21 1.595(4) .
B3 C22 1.602(4) .
B3 C24 1.615(4) .
C21 N21 1.143(3) .
C22 N22 1.142(3) .
C23 N23 1.144(3) .
C24 C28 1.33(2) 2_666
C24 C27 1.37(2) .
C24 C25 1.365(4) .
C24 C26 1.396(4) 2_666
C25 F25 1.351(3) .
C25 C26 1.368(4) .
C26 F26 1.354(3) .
C26 C24 1.396(4) 2_666
C27 F27 1.37(2) .
C27 C28 1.42(3) .
C28 C24 1.33(2) 2_666
C28 F28 1.36(2) .
N30 C37 1.490(3) .
N30 C35 1.507(3) .
N30 C31 1.518(3) .
N30 C33 1.531(3) .
C31 C32 1.513(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.495(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.522(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.534(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
N40 C41 1.500(4) .
N40 C47 1.509(4) .
N40 C43 1.514(4) .
N40 C45 1.516(3) .
C41 C42 1.492(5) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.499(7) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.494(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.515(4) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
N50 C56 1.511(5) .
N50 C52 1.517(5) .
N50 C54 1.517(5) .
N50 C50 1.528(5) .
C50 C51 1.512(5) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.512(5) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.510(5) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.504(5) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
N60 C60 1.502(4) .
N60 C62 1.511(3) .
N60 C64 1.511(3) .
N60 C66 1.523(3) .
C60 C61 1.519(9) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C63 1.510(5) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C65 1.501(6) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C67 1.503(6) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
N70 C74 1.457(18) .
N70 C76 1.51(2) .
N70 C72 1.556(19) .
N70 C70 1.559(17) .
C70 C71 1.51(6) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 C73 1.51(3) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C75 1.58(4) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 C77 1.54(4) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
