#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:09:48 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295193 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572285.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_1572285
loop_
_publ_author_name
'Hollister, Kimberly K.'
'Molino, Andrew'
'Le, VuongVy V'
'Jones, Nula'
'Smith, Wyatt J.'
'Müller, Peter'
'Dickie, Diane A.'
'Wilson, David J. D.'
'Gilliard, Jr, Robert J'
_publ_section_title
;
 Pentacyclic fused diborepinium ions with carbene- and carbone-mediated
 deep-blue to red emission.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              14358
_journal_page_last               14370
_journal_paper_doi               10.1039/d4sc03835e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C142 H114 B4 Cl4 F48.03 N4'
_chemical_formula_weight         2973.88
_chemical_name_common            'FBP-IPr dication BARF'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.006(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.601(3)
_cell_length_b                   23.955(6)
_cell_length_c                   21.060(4)
_cell_measurement_reflns_used    7237
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      20.5254
_cell_measurement_theta_min      2.2712
_cell_volume                     6824(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77462
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         12495
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0497P)²+6.7128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7365
_reflns_number_total             12495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03835e2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572276--1572287.cif.
;
_cod_original_cell_volume        6824.(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572285
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.0381(3) 0.61857(16) 0.96663(17) 0.0183(8) Uani d . . . 1.0 . .
N N1 0.20755(18) 0.63665(10) 0.90818(12) 0.0181(6) Uani d . . . 1.0 . .
N N2 0.07750(17) 0.60585(10) 0.85109(12) 0.0156(6) Uani d . . . 1.0 . .
C C1 0.0117(2) 0.55749(13) 0.98177(14) 0.0161(7) Uani d . . . 1.0 . .
C C2 0.0791(2) 0.51577(13) 0.97051(14) 0.0173(7) Uani d . . . 1.0 . .
H H2 0.134459 0.526299 0.949229 0.021 Uiso calc U . R 1.0 . .
C C3 -0.0721(2) 0.54000(13) 1.01222(14) 0.0165(7) Uani d . . . 1.0 . .
C C4 -0.1535(2) 0.57519(13) 1.02620(15) 0.0227(8) Uani d . . . 1.0 . .
H H4 -0.212629 0.555613 1.032096 0.027 Uiso calc U . R 1.0 . .
C C5 -0.1597(2) 0.63077(14) 1.03226(15) 0.0239(8) Uani d . . . 1.0 . .
H H5 -0.222941 0.643701 1.040988 0.029 Uiso calc U . R 1.0 . .
C C6 -0.0878(2) 0.67452(13) 1.02793(14) 0.0188(7) Uani d . . . 1.0 . .
C C7 -0.1144(2) 0.72602(14) 1.05261(15) 0.0245(8) Uani d . . . 1.0 . .
H H7 -0.176614 0.729287 1.06894 0.029 Uiso calc U . R 1.0 . .
C C8 -0.0544(2) 0.77150(14) 1.05406(15) 0.0261(8) Uani d . . . 1.0 . .
H H8 -0.074538 0.805719 1.071464 0.031 Uiso calc U . R 1.0 . .
C C9 0.0368(3) 0.76758(15) 1.02987(17) 0.0307(9) Uani d . . . 1.0 . .
H H9 0.081124 0.79835 1.032683 0.037 Uiso calc U . R 1.0 . .
C C10 0.0615(2) 0.71854(14) 1.00192(16) 0.0277(8) Uani d . . . 1.0 . .
H H10 0.12171 0.717184 0.982766 0.033 Uiso calc U . R 1.0 . .
C C11 0.0027(2) 0.67017(13) 1.00005(14) 0.0193(7) Uani d . . . 1.0 . .
C C12 0.1107(2) 0.62331(12) 0.91078(14) 0.0161(7) Uani d . . . 1.0 . .
C C13 0.2718(2) 0.66724(14) 0.95581(16) 0.0257(8) Uani d . . . 1.0 . .
C C14 0.3126(2) 0.64031(16) 1.01077(17) 0.0321(9) Uani d . . . 1.0 . .
C C15 0.3048(3) 0.57767(18) 1.02094(19) 0.0465(11) Uani d . . . 1.0 . .
H H15 0.261178 0.562273 0.983878 0.056 Uiso calc U . R 1.0 . .
C C16 0.2565(4) 0.5643(3) 1.0808(2) 0.088(2) Uani d . . . 1.0 . .
H H16A 0.300353 0.575804 1.118427 0.132 Uiso calc U . R 1.0 . .
H H16B 0.244363 0.524038 1.082798 0.132 Uiso calc U . R 1.0 . .
H H16C 0.193627 0.584388 1.079911 0.132 Uiso calc U . R 1.0 . .
C C17 0.4051(3) 0.5492(2) 1.0215(3) 0.0794(17) Uani d . . . 1.0 . .
H H17A 0.432003 0.556189 0.980808 0.119 Uiso calc U . R 1.0 . .
H H17B 0.397447 0.508965 1.027426 0.119 Uiso calc U . R 1.0 . .
H H17C 0.450456 0.564312 1.056542 0.119 Uiso calc U . R 1.0 . .
C C18 0.3664(3) 0.6729(2) 1.05670(19) 0.0496(12) Uani d . . . 1.0 . .
H H18 0.39367 0.656259 1.095588 0.059 Uiso calc U . R 1.0 . .
C C19 0.3807(3) 0.7289(2) 1.0464(2) 0.0571(13) Uani d . . . 1.0 . .
H H19 0.4166 0.750648 1.078664 0.068 Uiso calc U . R 1.0 . .
C C20 0.3436(3) 0.75370(18) 0.9901(2) 0.0464(11) Uani d . . . 1.0 . .
H H20 0.356974 0.792054 0.983414 0.056 Uiso calc U . R 1.0 . .
C C21 0.2868(2) 0.72397(15) 0.94246(18) 0.0317(9) Uani d . . . 1.0 . .
C C22 0.2464(3) 0.75295(14) 0.88149(18) 0.0316(9) Uani d . . . 1.0 . .
H H22 0.195103 0.728118 0.858713 0.038 Uiso calc U . R 1.0 . .
C C23 0.1977(3) 0.80927(16) 0.8928(2) 0.0524(12) Uani d . . . 1.0 . .
H H23A 0.145262 0.803995 0.920783 0.079 Uiso calc U . R 1.0 . .
H H23B 0.169347 0.824765 0.851864 0.079 Uiso calc U . R 1.0 . .
H H23C 0.247455 0.83508 0.912997 0.079 Uiso calc U . R 1.0 . .
C C24 0.3285(3) 0.76148(16) 0.8379(2) 0.0408(10) Uani d . . . 1.0 . .
H H24A 0.380844 0.784708 0.859824 0.061 Uiso calc U . R 1.0 . .
H H24B 0.30125 0.780028 0.798478 0.061 Uiso calc U . R 1.0 . .
H H24C 0.355963 0.725172 0.827596 0.061 Uiso calc U . R 1.0 . .
C C25 0.2338(2) 0.62610(13) 0.84769(15) 0.0200(7) Uani d . . . 1.0 . .
H H25 0.297595 0.630953 0.83397 0.024 Uiso calc U . R 1.0 . .
C C26 0.1526(2) 0.60771(13) 0.81171(15) 0.0183(7) Uani d . . . 1.0 . .
H H26 0.147873 0.597907 0.767786 0.022 Uiso calc U . R 1.0 . .
C C27 -0.0266(2) 0.59325(13) 0.83229(14) 0.0169(7) Uani d . . . 1.0 . .
C C28 -0.0942(2) 0.63723(13) 0.83355(14) 0.0171(7) Uani d . . . 1.0 . .
C C29 -0.0627(2) 0.69786(13) 0.84042(15) 0.0225(8) Uani d . . . 1.0 . .
H H29 -0.000774 0.699117 0.870498 0.027 Uiso calc U . R 1.0 . .
C C30 -0.0377(3) 0.71968(16) 0.77639(18) 0.0435(11) Uani d . . . 1.0 . .
H H30A 0.012414 0.695611 0.760292 0.065 Uiso calc U . R 1.0 . .
H H30B -0.01197 0.757808 0.781535 0.065 Uiso calc U . R 1.0 . .
H H30C -0.097402 0.719719 0.745992 0.065 Uiso calc U . R 1.0 . .
C C31 -0.1383(2) 0.73548(14) 0.86768(16) 0.0273(8) Uani d . . . 1.0 . .
H H31A -0.195399 0.740569 0.835804 0.041 Uiso calc U . R 1.0 . .
H H31B -0.108156 0.771838 0.878704 0.041 Uiso calc U . R 1.0 . .
H H31C -0.159831 0.718215 0.906074 0.041 Uiso calc U . R 1.0 . .
C C32 -0.1936(2) 0.62318(14) 0.82161(15) 0.0228(8) Uani d . . . 1.0 . .
H H32 -0.242158 0.651517 0.823094 0.027 Uiso calc U . R 1.0 . .
C C33 -0.2233(2) 0.56927(14) 0.80770(16) 0.0248(8) Uani d . . . 1.0 . .
H H33 -0.291771 0.560524 0.80131 0.03 Uiso calc U . R 1.0 . .
C C34 -0.1542(2) 0.52803(14) 0.80304(15) 0.0239(8) Uani d . . . 1.0 . .
H H34 -0.175783 0.491372 0.791398 0.029 Uiso calc U . R 1.0 . .
C C35 -0.0532(2) 0.53866(13) 0.81498(14) 0.0186(7) Uani d . . . 1.0 . .
C C36 0.0209(2) 0.49253(13) 0.80666(15) 0.0232(8) Uani d . . . 1.0 . .
H H36 0.084966 0.502808 0.831539 0.028 Uiso calc U . R 1.0 . .
C C37 0.0381(3) 0.48778(16) 0.73600(16) 0.0344(9) Uani d . . . 1.0 . .
H H37A -0.023215 0.475823 0.711088 0.052 Uiso calc U . R 1.0 . .
H H37B 0.090191 0.460306 0.731287 0.052 Uiso calc U . R 1.0 . .
H H37C 0.058197 0.524175 0.7205 0.052 Uiso calc U . R 1.0 . .
C C38 -0.0116(3) 0.43612(14) 0.83040(17) 0.0304(9) Uani d . . . 1.0 . .
H H38A -0.031449 0.44022 0.873555 0.046 Uiso calc U . R 1.0 . .
H H38B 0.043491 0.409646 0.831206 0.046 Uiso calc U . R 1.0 . .
H H38C -0.067564 0.422181 0.801723 0.046 Uiso calc U . R 1.0 . .
F F1 0.83807(16) 0.63040(15) 0.65790(13) 0.0916(12) Uani d . . . 1.0 . .
F F2 0.84917(16) 0.54656(13) 0.62835(13) 0.0742(9) Uani d . . . 1.0 . .
F F3 0.85767(14) 0.61169(10) 0.56157(10) 0.0469(6) Uani d . . . 1.0 . .
F F4 0.57191(15) 0.56026(10) 0.41311(10) 0.0491(6) Uani d . . . 1.0 . .
F F5 0.48385(15) 0.63075(9) 0.43160(10) 0.0414(6) Uani d . . . 1.0 . .
F F6 0.42939(15) 0.54878(9) 0.44658(9) 0.0402(5) Uani d . . . 1.0 . .
F F7 0.17574(15) 0.45890(9) 0.60648(11) 0.0487(6) Uani d . . . 1.0 . .
F F8 0.17180(16) 0.50314(10) 0.51872(10) 0.0506(6) Uani d . . . 1.0 . .
F F9 0.05096(15) 0.51073(11) 0.57607(11) 0.0560(7) Uani d . . . 1.0 . .
F F10 0.16408(19) 0.73742(11) 0.59682(15) 0.0835(10) Uani d . . . 1.0 . .
F F11 0.05291(14) 0.70076(10) 0.64434(10) 0.0470(6) Uani d . . . 1.0 . .
F F12 0.17816(19) 0.73379(11) 0.69940(16) 0.0845(10) Uani d . . . 1.0 . .
F F16 0.6423(2) 0.69351(10) 0.95485(11) 0.0734(9) Uani d . . . 1.0 . .
F F17 0.50351(18) 0.65281(14) 0.95112(12) 0.0808(10) Uani d . . . 1.0 . .
F F18 0.63026(17) 0.60738(9) 0.93460(10) 0.0500(6) Uani d . . . 1.0 . .
C C39 0.5375(2) 0.58851(13) 0.63450(15) 0.0197(7) Uani d . . . 1.0 . .
C C40 0.6401(2) 0.59412(14) 0.64471(16) 0.0232(8) Uani d . . . 1.0 . .
H H40 0.669917 0.598973 0.687196 0.028 Uiso calc U . R 1.0 . .
C C41 0.7006(2) 0.59291(14) 0.59547(17) 0.0268(8) Uani d . . . 1.0 . .
C C42 0.8095(3) 0.59665(18) 0.61100(18) 0.0393(10) Uani d . . . 1.0 . .
C C43 0.6597(2) 0.58679(13) 0.53267(16) 0.0237(8) Uani d . . . 1.0 . .
H H43 0.700483 0.585556 0.498744 0.028 Uiso calc U . R 1.0 . .
C C44 0.5578(2) 0.58253(13) 0.52070(15) 0.0214(8) Uani d . . . 1.0 . .
C C45 0.5111(3) 0.58003(15) 0.45374(16) 0.0285(8) Uani d . . . 1.0 . .
C C46 0.4989(2) 0.58300(13) 0.57085(15) 0.0209(7) Uani d . . . 1.0 . .
H H46 0.429364 0.579401 0.561315 0.025 Uiso calc U . R 1.0 . .
C C47 0.3519(2) 0.59519(14) 0.66835(15) 0.0214(8) Uani d . . . 1.0 . .
C C48 0.2983(2) 0.55101(15) 0.63866(15) 0.0237(8) Uani d . . . 1.0 . .
H H48 0.330167 0.515936 0.636015 0.028 Uiso calc U . R 1.0 . .
C C49 0.2001(2) 0.55588(15) 0.61272(15) 0.0264(8) Uani d . . . 1.0 . .
C C50 0.1493(3) 0.50764(17) 0.57957(17) 0.0338(9) Uani d . . . 1.0 . .
C C51 0.1509(2) 0.60617(16) 0.61554(16) 0.0287(9) Uani d . . . 1.0 . .
H H51 0.08412 0.609982 0.597831 0.034 Uiso calc U . R 1.0 . .
C C52 0.2018(2) 0.65081(15) 0.64485(16) 0.0265(8) Uani d . . . 1.0 . .
C C53 0.1504(3) 0.70553(17) 0.6474(2) 0.0400(10) Uani d . . . 1.0 . .
C C54 0.3001(2) 0.64529(14) 0.67090(15) 0.0241(8) Uani d . . . 1.0 . .
H H54 0.33278 0.67668 0.691006 0.029 Uiso calc U . R 1.0 . .
C C55 0.5092(2) 0.63462(13) 0.74598(16) 0.0205(7) Uani d . . . 1.0 . .
C C56 0.5286(2) 0.68880(14) 0.72516(16) 0.0248(8) Uani d . . . 1.0 . .
H H56 0.517789 0.696789 0.680794 0.03 Uiso calc U . R 1.0 . .
C C57 0.5626(2) 0.73089(14) 0.76634(16) 0.0251(8) Uani d . . . 1.0 . .
C C58 0.5780(3) 0.78751(17) 0.7404(2) 0.0443(11) Uani d . . . 1.0 . .
C C59 0.5817(2) 0.72132(14) 0.83133(16) 0.0250(8) Uani d . . . 1.0 . .
H H59 0.605764 0.750251 0.859662 0.03 Uiso calc U . R 1.0 . .
C C60 0.5648(2) 0.66848(14) 0.85349(16) 0.0222(8) Uani d . . . 1.0 . .
C C61 0.5852(3) 0.65597(15) 0.92289(17) 0.0309(9) Uani d . . . 1.0 . .
C C62 0.5285(2) 0.62654(14) 0.81179(15) 0.0207(7) Uani d . . . 1.0 . .
H H62 0.516368 0.590776 0.828819 0.025 Uiso calc U . R 1.0 . .
C C63 0.4803(2) 0.52451(13) 0.72864(15) 0.0193(7) Uani d . . . 1.0 . .
C C64 0.4115(2) 0.50711(14) 0.76945(15) 0.0233(8) Uani d . . . 1.0 . .
H H64 0.35998 0.532014 0.777743 0.028 Uiso calc U . R 1.0 . .
C C65 0.4153(2) 0.45519(14) 0.79817(16) 0.0253(8) Uani d . . . 1.0 . .
C C66 0.3375(3) 0.43982(16) 0.8405(2) 0.0405(10) Uani d . . D 1.0 . .
C C67 0.4888(2) 0.41780(14) 0.78758(16) 0.0275(8) Uani d . . . 1.0 . .
H H67 0.491027 0.381886 0.806817 0.033 Uiso calc U . R 1.0 . .
C C68 0.5590(2) 0.43370(13) 0.74836(15) 0.0218(8) Uani d . . . 1.0 . .
C C69 0.6400(3) 0.39485(14) 0.73580(16) 0.0309(9) Uani d . . D 1.0 . .
C C70 0.5545(2) 0.48591(13) 0.71937(15) 0.0206(7) Uani d . . . 1.0 . .
H H70 0.603468 0.495662 0.692324 0.025 Uiso calc U . R 1.0 . .
B B2 0.4700(3) 0.58604(16) 0.69485(18) 0.0202(8) Uani d . . . 1.0 . .
F F13 0.6137(8) 0.7884(3) 0.6853(4) 0.0525(11) Uani d . P . 0.414(5) A 1
F F14 0.4846(5) 0.8130(3) 0.7280(5) 0.0525(11) Uani d . P . 0.414(5) A 1
F F15 0.6360(7) 0.8191(4) 0.7842(5) 0.0525(11) Uani d . P . 0.414(5) A 1
F F19 0.2889(6) 0.4839(2) 0.8643(4) 0.0485(9) Uani d . P D 0.504(7) B 1
F F20 0.3678(6) 0.4081(3) 0.8896(3) 0.0485(9) Uani d . P D 0.504(7) B 1
F F21 0.2621(4) 0.4110(3) 0.8071(3) 0.0485(9) Uani d . P D 0.504(7) B 1
F F22 0.6432(3) 0.34900(16) 0.7771(2) 0.0443(14) Uani d . P D 0.627(6) C 1
F F23 0.6256(4) 0.3718(2) 0.6786(2) 0.0489(15) Uani d . P D 0.627(6) C 1
F F24 0.7274(3) 0.41671(19) 0.7433(3) 0.0498(17) Uani d . P D 0.627(6) C 1
F F13A 0.5684(11) 0.7959(4) 0.6804(5) 0.0525(11) Uani d . P . 0.285(5) A 2
F F14A 0.5073(8) 0.8250(4) 0.7644(5) 0.0525(11) Uani d . P . 0.285(5) A 2
F F15A 0.6545(11) 0.8145(5) 0.7649(6) 0.0525(11) Uani d . P . 0.285(5) A 2
F F19A 0.3304(7) 0.4819(3) 0.8848(4) 0.0485(9) Uani d . P D 0.409(7) B 2
F F20A 0.3613(7) 0.3936(3) 0.8742(4) 0.0485(9) Uani d . P D 0.409(7) B 2
F F21A 0.2484(4) 0.4359(5) 0.8101(4) 0.0485(9) Uani d . P D 0.409(7) B 2
F F22A 0.6114(12) 0.3525(6) 0.7018(9) 0.0443(14) Uani d . P D 0.188(5) C 2
F F23A 0.7084(11) 0.4189(6) 0.6984(8) 0.0489(15) Uani d . P D 0.188(5) C 2
F F24A 0.6981(10) 0.3805(7) 0.7865(6) 0.0498(17) Uani d . P D 0.188(5) C 2
F F13B 0.6668(8) 0.7830(3) 0.7060(5) 0.0525(11) Uani d . P . 0.298(4) A 3
F F14B 0.5104(9) 0.8018(3) 0.6923(5) 0.0525(11) Uani d . P . 0.298(4) A 3
F F15B 0.5960(10) 0.8280(4) 0.7779(6) 0.0525(11) Uani d . P . 0.298(4) A 3
F F19B 0.2521(18) 0.4690(17) 0.833(2) 0.0485(9) Uani d . P D 0.079(3) B 3
F F20B 0.364(2) 0.4581(15) 0.9010(8) 0.0485(9) Uani d . P D 0.079(3) B 3
F F21B 0.305(2) 0.3866(8) 0.8241(14) 0.0485(9) Uani d . P D 0.079(3) B 3
F F22B 0.6206(10) 0.3420(4) 0.7369(10) 0.0443(14) Uani d . P D 0.194(5) C 3
F F23B 0.6770(13) 0.4046(7) 0.6774(6) 0.0489(15) Uani d . P D 0.194(5) C 3
F F24B 0.7244(11) 0.4033(9) 0.7760(9) 0.0498(17) Uani d . P D 0.194(5) C 3
Cl Cl1 0.7556(5) 0.33985(18) 0.5372(2) 0.0569(15) Uani d . P . 0.68(3) D 1
C C71 0.8358(18) 0.3844(12) 0.5776(15) 0.059(6) Uani d . P . 0.68(3) D 1
H H71A 0.825013 0.382756 0.623326 0.071 Uiso calc U P R 0.68(3) D 1
H H71B 0.819186 0.422742 0.5625 0.071 Uiso calc U P R 0.68(3) D 1
Cl Cl2 0.9624(5) 0.3730(5) 0.5714(7) 0.120(3) Uani d . P . 0.68(3) D 1
Cl Cl1A 0.7773(15) 0.3472(9) 0.5435(9) 0.142(8) Uani d . P . 0.32(3) D 2
C C71A 0.868(4) 0.390(2) 0.583(3) 0.050(10) Uani d . P . 0.32(3) D 2
H H71C 0.860376 0.42935 0.570114 0.06 Uiso calc U P R 0.32(3) D 2
H H71D 0.871023 0.386349 0.629937 0.06 Uiso calc U P R 0.32(3) D 2
Cl Cl2A 0.9675(8) 0.3581(7) 0.5525(5) 0.075(4) Uani d . P . 0.32(3) D 2
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'
Cl Cl 0.1484 0.1585 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 B1 C1 . . 125.5(3) ?
C11 B1 C12 . . 121.7(3) ?
C1 B1 C12 . . 112.9(3) ?
C12 N1 C25 . . 109.8(2) ?
C12 N1 C13 . . 127.1(3) ?
C25 N1 C13 . . 122.1(2) ?
C12 N2 C26 . . 110.5(3) ?
C12 N2 C27 . . 122.3(2) ?
C26 N2 C27 . . 126.9(3) ?
C2 C1 C3 . . 115.9(3) ?
C2 C1 B1 . . 118.2(3) ?
C3 C1 B1 . . 125.6(3) ?
C3 C2 C1 3_567 . 125.5(3) ?
C3 C2 H2 3_567 . 117.2 ?
C1 C2 H2 . . 117.2 ?
C2 C3 C1 3_567 . 118.6(3) ?
C2 C3 C4 3_567 . 115.6(3) ?
C1 C3 C4 . . 125.8(3) ?
C5 C4 C3 . . 130.9(3) ?
C5 C4 H4 . . 114.5 ?
C3 C4 H4 . . 114.5 ?
C4 C5 C6 . . 131.7(3) ?
C4 C5 H5 . . 114.1 ?
C6 C5 H5 . . 114.1 ?
C7 C6 C11 . . 119.1(3) ?
C7 C6 C5 . . 114.4(3) ?
C11 C6 C5 . . 126.5(3) ?
C8 C7 C6 . . 122.4(3) ?
C8 C7 H7 . . 118.8 ?
C6 C7 H7 . . 118.8 ?
C7 C8 C9 . . 119.5(3) ?
C7 C8 H8 . . 120.2 ?
C9 C8 H8 . . 120.2 ?
C10 C9 C8 . . 118.9(3) ?
C10 C9 H9 . . 120.6 ?
C8 C9 H9 . . 120.6 ?
C9 C10 C11 . . 123.6(3) ?
C9 C10 H10 . . 118.2 ?
C11 C10 H10 . . 118.2 ?
C10 C11 C6 . . 116.3(3) ?
C10 C11 B1 . . 118.4(3) ?
C6 C11 B1 . . 125.3(3) ?
N2 C12 N1 . . 105.3(2) ?
N2 C12 B1 . . 118.9(3) ?
N1 C12 B1 . . 135.4(3) ?
C14 C13 C21 . . 124.2(3) ?
C14 C13 N1 . . 119.9(3) ?
C21 C13 N1 . . 115.9(3) ?
C13 C14 C18 . . 117.0(4) ?
C13 C14 C15 . . 123.2(3) ?
C18 C14 C15 . . 119.7(4) ?
C16 C15 C14 . . 111.6(4) ?
C16 C15 C17 . . 111.4(4) ?
C14 C15 C17 . . 111.5(3) ?
C16 C15 H15 . . 107.4 ?
C14 C15 H15 . . 107.4 ?
C17 C15 H15 . . 107.4 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C19 C18 C14 . . 120.7(4) ?
C19 C18 H18 . . 119.7 ?
C14 C18 H18 . . 119.7 ?
C20 C19 C18 . . 120.8(4) ?
C20 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
C19 C20 C21 . . 121.7(4) ?
C19 C20 H20 . . 119.2 ?
C21 C20 H20 . . 119.2 ?
C20 C21 C13 . . 115.5(4) ?
C20 C21 C22 . . 120.1(3) ?
C13 C21 C22 . . 124.5(3) ?
C21 C22 C24 . . 110.3(3) ?
C21 C22 C23 . . 113.4(3) ?
C24 C22 C23 . . 109.2(3) ?
C21 C22 H22 . . 107.9 ?
C24 C22 H22 . . 107.9 ?
C23 C22 H22 . . 107.9 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C26 C25 N1 . . 107.6(3) ?
C26 C25 H25 . . 126.2 ?
N1 C25 H25 . . 126.2 ?
C25 C26 N2 . . 106.7(3) ?
C25 C26 H26 . . 126.7 ?
N2 C26 H26 . . 126.7 ?
C35 C27 C28 . . 123.8(3) ?
C35 C27 N2 . . 118.8(3) ?
C28 C27 N2 . . 117.3(3) ?
C32 C28 C27 . . 116.3(3) ?
C32 C28 C29 . . 120.6(3) ?
C27 C28 C29 . . 122.8(3) ?
C28 C29 C30 . . 109.4(3) ?
C28 C29 C31 . . 114.0(3) ?
C30 C29 C31 . . 110.7(3) ?
C28 C29 H29 . . 107.5 ?
C30 C29 H29 . . 107.5 ?
C31 C29 H29 . . 107.5 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C31 H31A . . 109.5 ?
C29 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C29 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C33 C32 C28 . . 121.6(3) ?
C33 C32 H32 . . 119.2 ?
C28 C32 H32 . . 119.2 ?
C34 C33 C32 . . 120.1(3) ?
C34 C33 H33 . . 119.9 ?
C32 C33 H33 . . 119.9 ?
C33 C34 C35 . . 121.6(3) ?
C33 C34 H34 . . 119.2 ?
C35 C34 H34 . . 119.2 ?
C34 C35 C27 . . 116.3(3) ?
C34 C35 C36 . . 120.0(3) ?
C27 C35 C36 . . 123.7(3) ?
C35 C36 C38 . . 113.0(3) ?
C35 C36 C37 . . 109.7(3) ?
C38 C36 C37 . . 109.4(3) ?
C35 C36 H36 . . 108.3 ?
C38 C36 H36 . . 108.3 ?
C37 C36 H36 . . 108.3 ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C36 C38 H38A . . 109.5 ?
C36 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C36 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C46 C39 C40 . . 115.3(3) ?
C46 C39 B2 . . 123.7(3) ?
C40 C39 B2 . . 120.9(3) ?
C41 C40 C39 . . 122.9(3) ?
C41 C40 H40 . . 118.6 ?
C39 C40 H40 . . 118.6 ?
C43 C41 C40 . . 120.3(3) ?
C43 C41 C42 . . 120.5(3) ?
C40 C41 C42 . . 119.3(3) ?
F1 C42 F3 . . 107.0(3) ?
F1 C42 F2 . . 105.5(3) ?
F3 C42 F2 . . 103.6(3) ?
F1 C42 C41 . . 114.5(3) ?
F3 C42 C41 . . 113.8(3) ?
F2 C42 C41 . . 111.5(3) ?
C44 C43 C41 . . 118.3(3) ?
C44 C43 H43 . . 120.8 ?
C41 C43 H43 . . 120.8 ?
C43 C44 C46 . . 120.4(3) ?
C43 C44 C45 . . 119.7(3) ?
C46 C44 C45 . . 119.9(3) ?
F6 C45 F4 . . 107.0(3) ?
F6 C45 F5 . . 105.8(3) ?
F4 C45 F5 . . 105.4(3) ?
F6 C45 C44 . . 113.4(3) ?
F4 C45 C44 . . 113.0(3) ?
F5 C45 C44 . . 111.7(3) ?
C44 C46 C39 . . 122.8(3) ?
C44 C46 H46 . . 118.6 ?
C39 C46 H46 . . 118.6 ?
C54 C47 C48 . . 115.3(3) ?
C54 C47 B2 . . 125.2(3) ?
C48 C47 B2 . . 119.5(3) ?
C49 C48 C47 . . 123.2(3) ?
C49 C48 H48 . . 118.4 ?
C47 C48 H48 . . 118.4 ?
C51 C49 C48 . . 120.3(3) ?
C51 C49 C50 . . 119.7(3) ?
C48 C49 C50 . . 120.0(3) ?
F7 C50 F9 . . 107.3(3) ?
F7 C50 F8 . . 104.8(3) ?
F9 C50 F8 . . 106.1(3) ?
F7 C50 C49 . . 113.0(3) ?
F9 C50 C49 . . 113.4(3) ?
F8 C50 C49 . . 111.6(3) ?
C49 C51 C52 . . 118.2(3) ?
C49 C51 H51 . . 120.9 ?
C52 C51 H51 . . 120.9 ?
C51 C52 C54 . . 121.0(3) ?
C51 C52 C53 . . 118.8(3) ?
C54 C52 C53 . . 120.1(3) ?
F12 C53 F11 . . 106.6(3) ?
F12 C53 F10 . . 108.6(4) ?
F11 C53 F10 . . 103.4(3) ?
F12 C53 C52 . . 113.0(3) ?
F11 C53 C52 . . 113.1(3) ?
F10 C53 C52 . . 111.6(3) ?
C47 C54 C52 . . 122.2(3) ?
C47 C54 H54 . . 118.9 ?
C52 C54 H54 . . 118.9 ?
C62 C55 C56 . . 114.6(3) ?
C62 C55 B2 . . 124.7(3) ?
C56 C55 B2 . . 120.7(3) ?
C57 C56 C55 . . 122.8(3) ?
C57 C56 H56 . . 118.6 ?
C55 C56 H56 . . 118.6 ?
C56 C57 C59 . . 121.1(3) ?
C56 C57 C58 . . 119.2(3) ?
C59 C57 C58 . . 119.7(3) ?
F13A C58 F15A . . 108.3(7) ?
F15B C58 F14B . . 110.5(7) ?
F13 C58 F15 . . 110.3(5) ?
F13 C58 F14 . . 103.9(5) ?
F15 C58 F14 . . 109.2(6) ?
F13A C58 F14A . . 104.2(7) ?
F15A C58 F14A . . 94.9(7) ?
F15B C58 F13B . . 104.4(7) ?
F14B C58 F13B . . 100.4(7) ?
F15B C58 C57 . . 119.9(6) ?
F13A C58 C57 . . 120.4(6) ?
F15A C58 C57 . . 116.8(6) ?
F13 C58 C57 . . 114.9(5) ?
F14B C58 C57 . . 113.6(5) ?
F15 C58 C57 . . 110.4(5) ?
F14 C58 C57 . . 107.8(4) ?
F14A C58 C57 . . 108.3(4) ?
F13B C58 C57 . . 105.5(4) ?
C60 C59 C57 . . 117.8(3) ?
C60 C59 H59 . . 121.1 ?
C57 C59 H59 . . 121.1 ?
C59 C60 C62 . . 120.7(3) ?
C59 C60 C61 . . 119.8(3) ?
C62 C60 C61 . . 119.5(3) ?
F17 C61 F16 . . 106.7(3) ?
F17 C61 F18 . . 105.1(3) ?
F16 C61 F18 . . 105.4(3) ?
F17 C61 C60 . . 112.1(3) ?
F16 C61 C60 . . 113.6(3) ?
F18 C61 C60 . . 113.2(3) ?
C60 C62 C55 . . 123.0(3) ?
C60 C62 H62 . . 118.5 ?
C55 C62 H62 . . 118.5 ?
C70 C63 C64 . . 115.3(3) ?
C70 C63 B2 . . 124.5(3) ?
C64 C63 B2 . . 120.2(3) ?
C65 C64 C63 . . 122.7(3) ?
C65 C64 H64 . . 118.7 ?
C63 C64 H64 . . 118.7 ?
C67 C65 C64 . . 120.6(3) ?
C67 C65 C66 . . 120.4(3) ?
C64 C65 C66 . . 119.0(3) ?
F21A C66 F20A . . 111.0(5) ?
F19B C66 F20B . . 94.(2) ?
F20 C66 F21 . . 105.6(5) ?
F20 C66 F19 . . 106.4(5) ?
F21 C66 F19 . . 102.3(4) ?
F19B C66 F21B . . 102.(2) ?
F20B C66 F21B . . 125.2(18) ?
F21A C66 F19A . . 104.7(5) ?
F20A C66 F19A . . 105.9(5) ?
F21A C66 C65 . . 113.7(4) ?
F20 C66 C65 . . 115.2(4) ?
F20A C66 C65 . . 111.8(5) ?
F19B C66 C65 . . 117.4(12) ?
F20B C66 C65 . . 110.1(11) ?
F21 C66 C65 . . 110.9(4) ?
F19 C66 C65 . . 115.3(4) ?
F21B C66 C65 . . 107.7(11) ?
F19A C66 C65 . . 109.0(4) ?
C65 C67 C68 . . 118.5(3) ?
C65 C67 H67 . . 120.8 ?
C68 C67 H67 . . 120.8 ?
C67 C68 C70 . . 120.6(3) ?
C67 C68 C69 . . 120.4(3) ?
C70 C68 C69 . . 119.0(3) ?
F22A C69 F24A . . 111.8(10) ?
F24 C69 F23 . . 109.2(4) ?
F22B C69 F24B . . 107.1(11) ?
F22B C69 F23B . . 105.8(10) ?
F24B C69 F23B . . 99.4(10) ?
F24 C69 F22 . . 105.8(4) ?
F23 C69 F22 . . 103.3(4) ?
F22A C69 F23A . . 101.1(10) ?
F24A C69 F23A . . 100.8(10) ?
F22A C69 C68 . . 114.1(8) ?
F24 C69 C68 . . 114.4(3) ?
F22B C69 C68 . . 117.0(6) ?
F24A C69 C68 . . 114.5(6) ?
F23 C69 C68 . . 112.5(3) ?
F24B C69 C68 . . 112.7(8) ?
F23B C69 C68 . . 113.2(5) ?
F22 C69 C68 . . 110.9(3) ?
F23A C69 C68 . . 112.9(6) ?
C68 C70 C63 . . 122.3(3) ?
C68 C70 H70 . . 118.9 ?
C63 C70 H70 . . 118.9 ?
C63 B2 C55 . . 110.3(3) ?
C63 B2 C39 . . 109.8(3) ?
C55 B2 C39 . . 108.3(3) ?
C63 B2 C47 . . 107.6(3) ?
C55 B2 C47 . . 111.4(3) ?
C39 B2 C47 . . 109.5(3) ?
Cl1 C71 Cl2 . . 116.7(18) ?
Cl1 C71 H71A . . 108.1 ?
Cl2 C71 H71A . . 108.1 ?
Cl1 C71 H71B . . 108.1 ?
Cl2 C71 H71B . . 108.1 ?
H71A C71 H71B . . 107.3 ?
Cl2A C71A Cl1A . . 96.(3) ?
Cl2A C71A H71C . . 112.5 ?
Cl1A C71A H71C . . 112.5 ?
Cl2A C71A H71D . . 112.5 ?
Cl1A C71A H71D . . 112.5 ?
H71C C71A H71D . . 110.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C11 . 1.525(5) ?
B1 C1 . 1.547(5) ?
B1 C12 . 1.617(5) ?
N1 C12 . 1.362(4) ?
N1 C25 . 1.382(4) ?
N1 C13 . 1.457(4) ?
N2 C12 . 1.356(4) ?
N2 C26 . 1.382(4) ?
N2 C27 . 1.461(4) ?
C1 C2 . 1.393(4) ?
C1 C3 . 1.429(4) ?
C2 C3 3_567 1.390(4) ?
C2 H2 . 0.95 ?
C3 C4 . 1.446(4) ?
C4 C5 . 1.341(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.443(4) ?
C5 H5 . 0.95 ?
C6 C7 . 1.401(4) ?
C6 C11 . 1.422(4) ?
C7 C8 . 1.359(5) ?
C7 H7 . 0.95 ?
C8 C9 . 1.392(5) ?
C8 H8 . 0.95 ?
C9 C10 . 1.372(5) ?
C9 H9 . 0.95 ?
C10 C11 . 1.406(4) ?
C10 H10 . 0.95 ?
C13 C14 . 1.389(5) ?
C13 C21 . 1.407(5) ?
C14 C18 . 1.390(5) ?
C14 C15 . 1.521(6) ?
C15 C16 . 1.515(6) ?
C15 C17 . 1.524(6) ?
C15 H15 . 1.0 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C19 . 1.376(6) ?
C18 H18 . 0.95 ?
C19 C20 . 1.375(6) ?
C19 H19 . 0.95 ?
C20 C21 . 1.395(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.512(5) ?
C22 C24 . 1.532(5) ?
C22 C23 . 1.532(5) ?
C22 H22 . 1.0 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C26 . 1.346(4) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C27 C35 . 1.395(4) ?
C27 C28 . 1.401(4) ?
C28 C32 . 1.390(4) ?
C28 C29 . 1.517(4) ?
C29 C30 . 1.518(4) ?
C29 C31 . 1.524(4) ?
C29 H29 . 1.0 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 C33 . 1.376(5) ?
C32 H32 . 0.95 ?
C33 C34 . 1.374(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.394(4) ?
C34 H34 . 0.95 ?
C35 C36 . 1.518(4) ?
C36 C38 . 1.522(5) ?
C36 C37 . 1.535(4) ?
C36 H36 . 1.0 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
F1 C42 . 1.304(5) ?
F2 C42 . 1.350(5) ?
F3 C42 . 1.336(4) ?
F4 C45 . 1.337(4) ?
F5 C45 . 1.340(4) ?
F6 C45 . 1.335(4) ?
F7 C50 . 1.331(4) ?
F8 C50 . 1.353(4) ?
F9 C50 . 1.334(4) ?
F10 C53 . 1.340(4) ?
F11 C53 . 1.326(4) ?
F12 C53 . 1.308(5) ?
F16 C61 . 1.325(4) ?
F17 C61 . 1.316(4) ?
F18 C61 . 1.327(4) ?
C39 C46 . 1.394(4) ?
C39 C40 . 1.396(4) ?
C39 B2 . 1.645(5) ?
C40 C41 . 1.390(4) ?
C40 H40 . 0.95 ?
C41 C43 . 1.388(5) ?
C41 C42 . 1.486(5) ?
C43 C44 . 1.386(4) ?
C43 H43 . 0.95 ?
C44 C46 . 1.391(4) ?
C44 C45 . 1.486(5) ?
C46 H46 . 0.95 ?
C47 C54 . 1.396(4) ?
C47 C48 . 1.396(5) ?
C47 B2 . 1.659(5) ?
C48 C49 . 1.394(4) ?
C48 H48 . 0.95 ?
C49 C51 . 1.382(5) ?
C49 C50 . 1.483(5) ?
C51 C52 . 1.383(5) ?
C51 H51 . 0.95 ?
C52 C54 . 1.398(5) ?
C52 C53 . 1.489(5) ?
C54 H54 . 0.95 ?
C55 C62 . 1.397(4) ?
C55 C56 . 1.404(4) ?
C55 B2 . 1.636(5) ?
C56 C57 . 1.378(5) ?
C56 H56 . 0.95 ?
C57 C59 . 1.385(5) ?
C57 C58 . 1.485(5) ?
C58 F15B . 1.258(13) ?
C58 F13A . 1.272(11) ?
C58 F15A . 1.286(14) ?
C58 F13 . 1.305(8) ?
C58 F14B . 1.340(10) ?
C58 F15 . 1.376(12) ?
C58 F14 . 1.410(8) ?
C58 F14A . 1.446(11) ?
C58 F13B . 1.476(11) ?
C59 C60 . 1.377(5) ?
C59 H59 . 0.95 ?
C60 C62 . 1.390(4) ?
C60 C61 . 1.489(5) ?
C62 H62 . 0.95 ?
C63 C70 . 1.397(4) ?
C63 C64 . 1.399(4) ?
C63 B2 . 1.636(5) ?
C64 C65 . 1.382(5) ?
C64 H64 . 0.95 ?
C65 C67 . 1.377(5) ?
C65 C66 . 1.499(5) ?
C66 F21A . 1.312(7) ?
C66 F20 . 1.314(7) ?
C66 F20A . 1.338(8) ?
C66 F19B . 1.351(14) ?
C66 F20B . 1.361(14) ?
C66 F21 . 1.368(6) ?
C66 F19 . 1.369(6) ?
C66 F21B . 1.381(14) ?
C66 F19A . 1.384(8) ?
C67 C68 . 1.380(5) ?
C67 H67 . 0.95 ?
C68 C70 . 1.390(4) ?
C68 C69 . 1.487(5) ?
C69 F22A . 1.279(12) ?
C69 F24 . 1.293(5) ?
C69 F22B . 1.294(10) ?
C69 F24A . 1.305(11) ?
C69 F23 . 1.321(5) ?
C69 F24B . 1.368(12) ?
C69 F23B . 1.397(11) ?
C69 F22 . 1.398(5) ?
C69 F23A . 1.404(11) ?
C70 H70 . 0.95 ?
Cl1 C71 . 1.69(2) ?
C71 Cl2 . 1.76(2) ?
C71 H71A . 0.99 ?
C71 H71B . 0.99 ?
Cl1A C71A . 1.74(5) ?
C71A Cl2A . 1.73(6) ?
C71A H71C . 0.99 ?
C71A H71D . 0.99 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 B1 C1 C2 . . . . -151.5(3) ?
C12 B1 C1 C2 . . . . 27.6(4) ?
C11 B1 C1 C3 . . . . 22.2(5) ?
C12 B1 C1 C3 . . . . -158.7(3) ?
C3 C1 C2 C3 . . . 3_567 -1.7(5) ?
B1 C1 C2 C3 . . . 3_567 172.6(3) ?
C2 C1 C3 C2 . . . 3_567 1.6(5) ?
B1 C1 C3 C2 . . . 3_567 -172.3(3) ?
C2 C1 C3 C4 . . . . -177.2(3) ?
B1 C1 C3 C4 . . . . 9.0(5) ?
C2 C3 C4 C5 3_567 . . . 159.8(3) ?
C1 C3 C4 C5 . . . . -21.4(6) ?
C3 C4 C5 C6 . . . . -1.0(6) ?
C4 C5 C6 C7 . . . . -164.8(4) ?
C4 C5 C6 C11 . . . . 17.2(6) ?
C11 C6 C7 C8 . . . . -3.6(5) ?
C5 C6 C7 C8 . . . . 178.2(3) ?
C6 C7 C8 C9 . . . . 0.5(5) ?
C7 C8 C9 C10 . . . . 3.5(5) ?
C8 C9 C10 C11 . . . . -4.6(5) ?
C9 C10 C11 C6 . . . . 1.5(5) ?
C9 C10 C11 B1 . . . . 179.2(3) ?
C7 C6 C11 C10 . . . . 2.6(4) ?
C5 C6 C11 C10 . . . . -179.5(3) ?
C7 C6 C11 B1 . . . . -174.9(3) ?
C5 C6 C11 B1 . . . . 3.0(5) ?
C1 B1 C11 C10 . . . . 153.4(3) ?
C12 B1 C11 C10 . . . . -25.6(5) ?
C1 B1 C11 C6 . . . . -29.1(5) ?
C12 B1 C11 C6 . . . . 151.9(3) ?
C26 N2 C12 N1 . . . . 0.5(3) ?
C27 N2 C12 N1 . . . . -173.4(2) ?
C26 N2 C12 B1 . . . . -173.8(3) ?
C27 N2 C12 B1 . . . . 12.3(4) ?
C25 N1 C12 N2 . . . . -1.4(3) ?
C13 N1 C12 N2 . . . . 167.5(3) ?
C25 N1 C12 B1 . . . . 171.5(3) ?
C13 N1 C12 B1 . . . . -19.6(5) ?
C11 B1 C12 N2 . . . . -116.6(3) ?
C1 B1 C12 N2 . . . . 64.3(4) ?
C11 B1 C12 N1 . . . . 71.2(5) ?
C1 B1 C12 N1 . . . . -107.9(4) ?
C12 N1 C13 C14 . . . . 78.3(4) ?
C25 N1 C13 C14 . . . . -114.0(3) ?
C12 N1 C13 C21 . . . . -100.6(4) ?
C25 N1 C13 C21 . . . . 67.1(4) ?
C21 C13 C14 C18 . . . . 4.0(5) ?
N1 C13 C14 C18 . . . . -174.8(3) ?
C21 C13 C14 C15 . . . . -173.1(3) ?
N1 C13 C14 C15 . . . . 8.1(5) ?
C13 C14 C15 C16 . . . . -122.7(4) ?
C18 C14 C15 C16 . . . . 60.3(5) ?
C13 C14 C15 C17 . . . . 112.0(4) ?
C18 C14 C15 C17 . . . . -65.0(5) ?
C13 C14 C18 C19 . . . . -2.1(6) ?
C15 C14 C18 C19 . . . . 175.1(4) ?
C14 C18 C19 C20 . . . . -1.2(6) ?
C18 C19 C20 C21 . . . . 2.8(6) ?
C19 C20 C21 C13 . . . . -0.9(5) ?
C19 C20 C21 C22 . . . . 179.3(4) ?
C14 C13 C21 C20 . . . . -2.6(5) ?
N1 C13 C21 C20 . . . . 176.3(3) ?
C14 C13 C21 C22 . . . . 177.2(3) ?
N1 C13 C21 C22 . . . . -3.9(5) ?
C20 C21 C22 C24 . . . . 76.1(4) ?
C13 C21 C22 C24 . . . . -103.6(4) ?
C20 C21 C22 C23 . . . . -46.7(4) ?
C13 C21 C22 C23 . . . . 133.5(4) ?
C12 N1 C25 C26 . . . . 1.8(3) ?
C13 N1 C25 C26 . . . . -167.7(3) ?
N1 C25 C26 N2 . . . . -1.4(3) ?
C12 N2 C26 C25 . . . . 0.6(3) ?
C27 N2 C26 C25 . . . . 174.2(3) ?
C12 N2 C27 C35 . . . . -116.1(3) ?
C26 N2 C27 C35 . . . . 71.0(4) ?
C12 N2 C27 C28 . . . . 63.2(4) ?
C26 N2 C27 C28 . . . . -109.7(3) ?
C35 C27 C28 C32 . . . . 5.4(4) ?
N2 C27 C28 C32 . . . . -173.9(3) ?
C35 C27 C28 C29 . . . . -168.3(3) ?
N2 C27 C28 C29 . . . . 12.5(4) ?
C32 C28 C29 C30 . . . . -94.1(3) ?
C27 C28 C29 C30 . . . . 79.3(4) ?
C32 C28 C29 C31 . . . . 30.5(4) ?
C27 C28 C29 C31 . . . . -156.1(3) ?
C27 C28 C32 C33 . . . . -1.6(4) ?
C29 C28 C32 C33 . . . . 172.2(3) ?
C28 C32 C33 C34 . . . . -2.4(5) ?
C32 C33 C34 C35 . . . . 3.0(5) ?
C33 C34 C35 C27 . . . . 0.4(5) ?
C33 C34 C35 C36 . . . . -177.5(3) ?
C28 C27 C35 C34 . . . . -4.8(4) ?
N2 C27 C35 C34 . . . . 174.4(3) ?
C28 C27 C35 C36 . . . . 173.1(3) ?
N2 C27 C35 C36 . . . . -7.7(4) ?
C34 C35 C36 C38 . . . . -39.9(4) ?
C27 C35 C36 C38 . . . . 142.3(3) ?
C34 C35 C36 C37 . . . . 82.3(4) ?
C27 C35 C36 C37 . . . . -95.4(4) ?
C46 C39 C40 C41 . . . . -1.6(5) ?
B2 C39 C40 C41 . . . . 175.9(3) ?
C39 C40 C41 C43 . . . . 1.0(5) ?
C39 C40 C41 C42 . . . . -177.3(3) ?
C43 C41 C42 F1 . . . . 144.1(4) ?
C40 C41 C42 F1 . . . . -37.6(5) ?
C43 C41 C42 F3 . . . . 20.6(5) ?
C40 C41 C42 F3 . . . . -161.1(3) ?
C43 C41 C42 F2 . . . . -96.2(4) ?
C40 C41 C42 F2 . . . . 82.1(4) ?
C40 C41 C43 C44 . . . . 0.6(5) ?
C42 C41 C43 C44 . . . . 178.9(3) ?
C41 C43 C44 C46 . . . . -1.6(5) ?
C41 C43 C44 C45 . . . . 175.6(3) ?
C43 C44 C45 F6 . . . . 147.1(3) ?
C46 C44 C45 F6 . . . . -35.6(4) ?
C43 C44 C45 F4 . . . . 25.1(4) ?
C46 C44 C45 F4 . . . . -157.6(3) ?
C43 C44 C45 F5 . . . . -93.5(4) ?
C46 C44 C45 F5 . . . . 83.8(4) ?
C43 C44 C46 C39 . . . . 1.0(5) ?
C45 C44 C46 C39 . . . . -176.2(3) ?
C40 C39 C46 C44 . . . . 0.6(5) ?
B2 C39 C46 C44 . . . . -176.8(3) ?
C54 C47 C48 C49 . . . . 0.5(5) ?
B2 C47 C48 C49 . . . . -177.2(3) ?
C47 C48 C49 C51 . . . . 0.0(5) ?
C47 C48 C49 C50 . . . . 177.5(3) ?
C51 C49 C50 F7 . . . . -146.0(3) ?
C48 C49 C50 F7 . . . . 36.5(4) ?
C51 C49 C50 F9 . . . . -23.6(5) ?
C48 C49 C50 F9 . . . . 158.9(3) ?
C51 C49 C50 F8 . . . . 96.1(4) ?
C48 C49 C50 F8 . . . . -81.3(4) ?
C48 C49 C51 C52 . . . . -0.3(5) ?
C50 C49 C51 C52 . . . . -177.7(3) ?
C49 C51 C52 C54 . . . . 0.0(5) ?
C49 C51 C52 C53 . . . . 179.1(3) ?
C51 C52 C53 F12 . . . . 146.4(3) ?
C54 C52 C53 F12 . . . . -34.5(5) ?
C51 C52 C53 F11 . . . . 25.2(5) ?
C54 C52 C53 F11 . . . . -155.7(3) ?
C51 C52 C53 F10 . . . . -90.9(4) ?
C54 C52 C53 F10 . . . . 88.2(4) ?
C48 C47 C54 C52 . . . . -0.7(4) ?
B2 C47 C54 C52 . . . . 176.8(3) ?
C51 C52 C54 C47 . . . . 0.5(5) ?
C53 C52 C54 C47 . . . . -178.6(3) ?
C62 C55 C56 C57 . . . . -0.9(4) ?
B2 C55 C56 C57 . . . . -179.3(3) ?
C55 C56 C57 C59 . . . . 1.5(5) ?
C55 C56 C57 C58 . . . . -178.0(3) ?
C56 C57 C58 F15B . . . . 170.4(7) ?
C59 C57 C58 F15B . . . . -9.1(9) ?
C56 C57 C58 F13A . . . . -6.2(10) ?
C59 C57 C58 F13A . . . . 174.3(9) ?
C56 C57 C58 F15A . . . . -140.9(7) ?
C59 C57 C58 F15A . . . . 39.6(8) ?
C56 C57 C58 F13 . . . . -38.2(7) ?
C59 C57 C58 F13 . . . . 142.4(6) ?
C56 C57 C58 F14B . . . . 36.6(8) ?
C59 C57 C58 F14B . . . . -142.9(7) ?
C56 C57 C58 F15 . . . . -163.7(5) ?
C59 C57 C58 F15 . . . . 16.9(7) ?
C56 C57 C58 F14 . . . . 77.2(6) ?
C59 C57 C58 F14 . . . . -102.3(6) ?
C56 C57 C58 F14A . . . . 113.4(6) ?
C59 C57 C58 F14A . . . . -66.0(7) ?
C56 C57 C58 F13B . . . . -72.4(6) ?
C59 C57 C58 F13B . . . . 108.2(6) ?
C56 C57 C59 C60 . . . . -0.6(5) ?
C58 C57 C59 C60 . . . . 178.9(3) ?
C57 C59 C60 C62 . . . . -0.7(5) ?
C57 C59 C60 C61 . . . . 179.4(3) ?
C59 C60 C61 F17 . . . . 104.3(4) ?
C62 C60 C61 F17 . . . . -75.6(4) ?
C59 C60 C61 F16 . . . . -16.8(5) ?
C62 C60 C61 F16 . . . . 163.4(3) ?
C59 C60 C61 F18 . . . . -137.0(3) ?
C62 C60 C61 F18 . . . . 43.2(4) ?
C59 C60 C62 C55 . . . . 1.3(5) ?
C61 C60 C62 C55 . . . . -178.8(3) ?
C56 C55 C62 C60 . . . . -0.5(4) ?
B2 C55 C62 C60 . . . . 177.9(3) ?
C70 C63 C64 C65 . . . . -0.7(5) ?
B2 C63 C64 C65 . . . . 178.6(3) ?
C63 C64 C65 C67 . . . . 0.1(5) ?
C63 C64 C65 C66 . . . . -179.1(3) ?
C67 C65 C66 F21A . . . . -113.9(7) ?
C64 C65 C66 F21A . . . . 65.4(7) ?
C67 C65 C66 F20 . . . . 35.2(6) ?
C64 C65 C66 F20 . . . . -145.6(5) ?
C67 C65 C66 F20A . . . . 12.9(6) ?
C64 C65 C66 F20A . . . . -167.9(5) ?
C67 C65 C66 F19B . . . . -159.(3) ?
C64 C65 C66 F19B . . . . 20.(3) ?
C67 C65 C66 F20B . . . . 94.4(17) ?
C64 C65 C66 F20B . . . . -86.4(17) ?
C67 C65 C66 F21 . . . . -84.7(5) ?
C64 C65 C66 F21 . . . . 94.5(5) ?
C67 C65 C66 F19 . . . . 159.7(5) ?
C64 C65 C66 F19 . . . . -21.1(7) ?
C67 C65 C66 F21B . . . . -45.3(15) ?
C64 C65 C66 F21B . . . . 134.0(15) ?
C67 C65 C66 F19A . . . . 129.7(6) ?
C64 C65 C66 F19A . . . . -51.1(6) ?
C64 C65 C67 C68 . . . . 0.9(5) ?
C66 C65 C67 C68 . . . . -179.9(3) ?
C65 C67 C68 C70 . . . . -1.2(5) ?
C65 C67 C68 C69 . . . . 179.7(3) ?
C67 C68 C69 F22A . . . . 69.2(11) ?
C70 C68 C69 F22A . . . . -110.0(11) ?
C67 C68 C69 F24 . . . . -130.9(5) ?
C70 C68 C69 F24 . . . . 50.0(5) ?
C67 C68 C69 F22B . . . . 30.2(12) ?
C70 C68 C69 F22B . . . . -149.0(11) ?
C67 C68 C69 F24A . . . . -61.5(11) ?
C70 C68 C69 F24A . . . . 119.3(10) ?
C67 C68 C69 F23 . . . . 103.8(5) ?
C70 C68 C69 F23 . . . . -75.3(5) ?
C67 C68 C69 F24B . . . . -94.6(12) ?
C70 C68 C69 F24B . . . . 86.2(12) ?
C67 C68 C69 F23B . . . . 153.6(10) ?
C70 C68 C69 F23B . . . . -25.6(11) ?
C67 C68 C69 F22 . . . . -11.3(5) ?
C70 C68 C69 F22 . . . . 169.6(4) ?
C67 C68 C69 F23A . . . . -176.1(10) ?
C70 C68 C69 F23A . . . . 4.7(10) ?
C67 C68 C70 C63 . . . . 0.5(5) ?
C69 C68 C70 C63 . . . . 179.7(3) ?
C64 C63 C70 C68 . . . . 0.4(5) ?
B2 C63 C70 C68 . . . . -178.8(3) ?
C70 C63 B2 C55 . . . . -103.2(3) ?
C64 C63 B2 C55 . . . . 77.6(4) ?
C70 C63 B2 C39 . . . . 16.1(4) ?
C64 C63 B2 C39 . . . . -163.2(3) ?
C70 C63 B2 C47 . . . . 135.2(3) ?
C64 C63 B2 C47 . . . . -44.1(4) ?
C62 C55 B2 C63 . . . . -12.7(4) ?
C56 C55 B2 C63 . . . . 165.6(3) ?
C62 C55 B2 C39 . . . . -132.8(3) ?
C56 C55 B2 C39 . . . . 45.4(4) ?
C62 C55 B2 C47 . . . . 106.7(3) ?
C56 C55 B2 C47 . . . . -75.0(4) ?
C46 C39 B2 C63 . . . . 101.1(3) ?
C40 C39 B2 C63 . . . . -76.1(4) ?
C46 C39 B2 C55 . . . . -138.4(3) ?
C40 C39 B2 C55 . . . . 44.4(4) ?
C46 C39 B2 C47 . . . . -16.7(4) ?
C40 C39 B2 C47 . . . . 166.0(3) ?
C54 C47 B2 C63 . . . . 140.9(3) ?
C48 C47 B2 C63 . . . . -41.6(4) ?
C54 C47 B2 C55 . . . . 19.9(4) ?
C48 C47 B2 C55 . . . . -162.6(3) ?
C54 C47 B2 C39 . . . . -99.8(4) ?
C48 C47 B2 C39 . . . . 77.6(4) ?
