#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:09:48 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295193 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572283.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_1572283
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            'C83.99 H94 B2 Cl8 F11.99 N6 O7.99 S3.99'
_chemical_formula_weight         1976.41
_chemical_name_common            'FBP-IPr2+ NTF2'
_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                 112.1310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7454(5)
_cell_length_b                   27.4896(9)
_cell_length_c                   21.7003(6)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.3399
_cell_measurement_theta_min      2.5104
_cell_volume                     9253.2(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonIII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'HELIOS double bounce multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            155109
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.94
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4087
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.280
_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     1426
_refine_ls_number_reflns         18917
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0812P)²+15.0385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12619
_reflns_number_total             18917
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03835e2.cif
_cod_data_source_block           S6
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572283
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 0.3241(2) 0.02850(12) 0.40601(16) 0.0188(7) Uani d . . . 1.000000 . .
N N1 0.27675(17) 0.12211(9) 0.42225(12) 0.0233(6) Uani d . . . 1.000000 . .
N N2 0.26951(16) 0.06679(9) 0.49067(12) 0.0198(5) Uani d . . . 1.000000 . .
C C1 0.41322(18) 0.01106(10) 0.45497(14) 0.0178(6) Uani d . . . 1.000000 . .
C C2 0.46659(19) 0.04501(11) 0.49980(14) 0.0194(6) Uani d . . . 1.000000 . .
H H2 0.443903 0.076668 0.499897 0.023000 Uiso calc U . R 1.000000 . .
C C3 0.55069(19) 0.03595(10) 0.54445(14) 0.0184(6) Uani d . . . 1.000000 . .
C C4 0.5927(2) 0.07624(11) 0.58748(15) 0.0246(7) Uani d . . . 1.000000 . .
H H4 0.569317 0.107287 0.571209 0.029000 Uiso calc U . R 1.000000 . .
C C5 0.6589(2) 0.07713(11) 0.64625(16) 0.0251(7) Uani d . . . 1.000000 . .
H H5 0.672542 0.108687 0.665176 0.030000 Uiso calc U . R 1.000000 . .
C C6 0.71366(19) 0.03895(11) 0.68641(15) 0.0210(6) Uani d . . . 1.000000 . .
C C7 0.72573(19) -0.00806(11) 0.66406(14) 0.0199(6) Uani d . . . 1.000000 . .
C C8 0.78740(19) -0.03821(11) 0.71023(15) 0.0218(6) Uani d . . . 1.000000 . .
H H8 0.798711 -0.069108 0.695661 0.026000 Uiso calc U . R 1.000000 . .
C C9 0.8323(2) -0.02517(12) 0.77564(15) 0.0258(7) Uani d . . . 1.000000 . .
H H9 0.872274 -0.047047 0.805484 0.031000 Uiso calc U . R 1.000000 . .
C C10 0.8182(2) 0.02029(13) 0.79710(16) 0.0280(7) Uani d . . . 1.000000 . .
H H10 0.847680 0.029537 0.842210 0.034000 Uiso calc U . R 1.000000 . .
C C11 0.7617(2) 0.05193(12) 0.75328(16) 0.0269(7) Uani d . . . 1.000000 . .
H H11 0.754649 0.083515 0.768253 0.032000 Uiso calc U . R 1.000000 . .
C C12 0.28654(18) 0.07346(11) 0.43483(14) 0.0187(6) Uani d . . . 1.000000 . .
C C13 0.2569(2) 0.14498(12) 0.47124(16) 0.0324(8) Uani d . . . 1.000000 . .
H H13 0.248870 0.178926 0.474698 0.039000 Uiso calc U . R 1.000000 . .
C C14 0.2512(2) 0.11042(11) 0.51325(16) 0.0298(8) Uani d . . . 1.000000 . .
H H14 0.237061 0.115276 0.551304 0.036000 Uiso calc U . R 1.000000 . .
C C15 0.2678(2) 0.14723(11) 0.36079(15) 0.0244(7) Uani d . . . 1.000000 . .
C C16 0.3407(2) 0.16026(11) 0.34811(15) 0.0262(7) Uani d . . . 1.000000 . .
C C17 0.3261(2) 0.18313(13) 0.28711(17) 0.0340(8) Uani d . . . 1.000000 . .
H H17 0.373790 0.191230 0.275499 0.041000 Uiso calc U . R 1.000000 . .
C C18 0.2439(3) 0.19407(14) 0.24369(17) 0.0383(9) Uani d . . . 1.000000 . .
H H18 0.235612 0.209614 0.202628 0.046000 Uiso calc U . R 1.000000 . .
C C19 0.1732(2) 0.18265(13) 0.25927(17) 0.0342(8) Uani d . . . 1.000000 . .
H H19 0.116985 0.191199 0.229296 0.041000 Uiso calc U . R 1.000000 . .
C C20 0.1835(2) 0.15875(11) 0.31844(16) 0.0266(7) Uani d . . . 1.000000 . .
C C21 0.1042(2) 0.14725(12) 0.33419(18) 0.0315(8) Uani d . . . 1.000000 . .
H H21 0.121440 0.123281 0.371597 0.038000 Uiso calc U . R 1.000000 . .
C C22 0.0309(2) 0.12463(14) 0.2747(2) 0.0419(9) Uani d . . . 1.000000 . .
H H22A 0.012375 0.147708 0.237587 0.063000 Uiso calc U . R 1.000000 . .
H H22B -0.017869 0.117092 0.287676 0.063000 Uiso calc U . R 1.000000 . .
H H22C 0.051373 0.094674 0.261090 0.063000 Uiso calc U . R 1.000000 . .
C C23 0.0722(3) 0.19346(14) 0.3573(2) 0.0430(9) Uani d . . . 1.000000 . .
H H23A 0.118554 0.206911 0.396278 0.065000 Uiso calc U . R 1.000000 . .
H H23B 0.022650 0.185458 0.369047 0.065000 Uiso calc U . R 1.000000 . .
H H23C 0.054857 0.217526 0.321328 0.065000 Uiso calc U . R 1.000000 . .
C C24 0.4322(2) 0.15252(12) 0.39631(17) 0.0298(7) Uani d . . . 1.000000 . .
H H24 0.429837 0.137272 0.437436 0.036000 Uiso calc U . R 1.000000 . .
C C25 0.4814(3) 0.11811(14) 0.3681(2) 0.0419(9) Uani d . . . 1.000000 . .
H H25A 0.449451 0.087509 0.354810 0.063000 Uiso calc U . R 1.000000 . .
H H25B 0.538503 0.111553 0.402121 0.063000 Uiso calc U . R 1.000000 . .
H H25C 0.487762 0.133163 0.329286 0.063000 Uiso calc U . R 1.000000 . .
C C26 0.4788(3) 0.20114(14) 0.4159(2) 0.0469(10) Uani d . . . 1.000000 . .
H H26A 0.481562 0.216992 0.376306 0.070000 Uiso calc U . R 1.000000 . .
H H26B 0.537407 0.195616 0.448325 0.070000 Uiso calc U . R 1.000000 . .
H H26C 0.447450 0.222046 0.435694 0.070000 Uiso calc U . R 1.000000 . .
C C27 0.2593(2) 0.01928(10) 0.51631(14) 0.0203(6) Uani d . . . 1.000000 . .
C C28 0.3154(2) 0.00597(11) 0.58027(15) 0.0237(7) Uani d . . . 1.000000 . .
C C29 0.3031(2) -0.04013(12) 0.60193(16) 0.0300(7) Uani d . . . 1.000000 . .
H H29 0.339985 -0.050732 0.644924 0.036000 Uiso calc U . R 1.000000 . .
C C30 0.2393(2) -0.07057(13) 0.56287(17) 0.0353(8) Uani d . . . 1.000000 . .
H H30 0.233852 -0.102246 0.578339 0.042000 Uiso calc U . R 1.000000 . .
C C31 0.1828(2) -0.05537(13) 0.50094(17) 0.0338(8) Uani d . . . 1.000000 . .
H H31 0.137855 -0.076486 0.474915 0.041000 Uiso calc U . R 1.000000 . .
C C32 0.1907(2) -0.00977(12) 0.47623(15) 0.0240(7) Uani d . . . 1.000000 . .
C C33 0.1211(2) 0.00837(12) 0.41205(16) 0.0264(7) Uani d . . . 1.000000 . .
H H33 0.147414 0.034238 0.393305 0.032000 Uiso calc U . R 1.000000 . .
C C34 0.0483(2) 0.03191(15) 0.42811(19) 0.0392(9) Uani d . . . 1.000000 . .
H H34A 0.018389 0.006897 0.443451 0.059000 Uiso calc U . R 1.000000 . .
H H34B 0.007432 0.047546 0.388058 0.059000 Uiso calc U . R 1.000000 . .
H H34C 0.072530 0.056357 0.463095 0.059000 Uiso calc U . R 1.000000 . .
C C35 0.0861(2) -0.03091(13) 0.35922(16) 0.0321(8) Uani d . . . 1.000000 . .
H H35A 0.133935 -0.046385 0.351132 0.048000 Uiso calc U . R 1.000000 . .
H H35B 0.046366 -0.016225 0.317881 0.048000 Uiso calc U . R 1.000000 . .
H H35C 0.055323 -0.055409 0.374649 0.048000 Uiso calc U . R 1.000000 . .
C C36 0.3847(2) 0.03937(12) 0.62658(15) 0.0257(7) Uani d . . . 1.000000 . .
H H36 0.394705 0.066392 0.599470 0.031000 Uiso calc U . R 1.000000 . .
C C37 0.3542(3) 0.06164(13) 0.67886(17) 0.0352(8) Uani d . . . 1.000000 . .
H H37A 0.300225 0.079356 0.656477 0.053000 Uiso calc U . R 1.000000 . .
H H37B 0.398256 0.084099 0.707160 0.053000 Uiso calc U . R 1.000000 . .
H H37C 0.344815 0.035672 0.706323 0.053000 Uiso calc U . R 1.000000 . .
C C38 0.4696(2) 0.01276(14) 0.66111(16) 0.0339(8) Uani d . . . 1.000000 . .
H H38A 0.462373 -0.011918 0.691176 0.051000 Uiso calc U . R 1.000000 . .
H H38B 0.514025 0.036066 0.686684 0.051000 Uiso calc U . R 1.000000 . .
H H38C 0.487173 -0.003012 0.627696 0.051000 Uiso calc U . R 1.000000 . .
B B2 0.8244(2) 0.47281(12) 0.40322(16) 0.0191(7) Uani d . . . 1.000000 . .
N N3 0.76621(15) 0.43246(9) 0.48420(12) 0.0179(5) Uani d . . . 1.000000 . .
N N4 0.77527(16) 0.37853(9) 0.41457(12) 0.0203(5) Uani d . . . 1.000000 . .
C C39 0.77524(18) 0.49532(11) 0.33459(14) 0.0197(6) Uani d . . . 1.000000 . .
C C40 0.71411(19) 0.46592(12) 0.28631(15) 0.0232(7) Uani d . . . 1.000000 . .
H H40 0.703577 0.434150 0.298742 0.028000 Uiso calc U . R 1.000000 . .
C C41 0.6689(2) 0.48110(13) 0.22199(15) 0.0279(7) Uani d . . . 1.000000 . .
H H41 0.629685 0.459744 0.190651 0.033000 Uiso calc U . R 1.000000 . .
C C42 0.6814(2) 0.52788(13) 0.20353(16) 0.0306(8) Uani d . . . 1.000000 . .
H H42 0.651072 0.538728 0.159258 0.037000 Uiso calc U . R 1.000000 . .
C C43 0.7377(2) 0.55840(13) 0.24939(16) 0.0287(7) Uani d . . . 1.000000 . .
H H43 0.744192 0.590760 0.236633 0.034000 Uiso calc U . R 1.000000 . .
C C44 0.78627(19) 0.54325(11) 0.31489(15) 0.0221(6) Uani d . . . 1.000000 . .
C C45 0.8411(2) 0.58044(11) 0.35752(16) 0.0254(7) Uani d . . . 1.000000 . .
H H45 0.827466 0.612512 0.340467 0.031000 Uiso calc U . R 1.000000 . .
C C46 0.9076(2) 0.57821(11) 0.41664(15) 0.0240(7) Uani d . . . 1.000000 . .
H H46 0.930840 0.608901 0.434754 0.029000 Uiso calc U . R 1.000000 . .
C C47 0.94947(19) 0.53695(11) 0.45711(14) 0.0189(6) Uani d . . . 1.000000 . .
C C48 1.03377(18) 0.54514(11) 0.50256(14) 0.0182(6) Uani d . . . 1.000000 . .
H H48 1.056879 0.576877 0.504042 0.022000 Uiso calc U . R 1.000000 . .
C C49 1.08658(18) 0.51024(10) 0.54593(14) 0.0174(6) Uani d . . . 1.000000 . .
C C50 0.78571(18) 0.42675(10) 0.42947(14) 0.0175(6) Uani d . . . 1.000000 . .
C C51 0.7462(2) 0.38846(11) 0.50426(16) 0.0261(7) Uani d . . . 1.000000 . .
H H51 0.730698 0.382837 0.541520 0.031000 Uiso calc U . R 1.000000 . .
C C52 0.7524(2) 0.35485(12) 0.46164(15) 0.0265(7) Uani d . . . 1.000000 . .
H H52 0.742744 0.320912 0.463431 0.032000 Uiso calc U . R 1.000000 . .
C C53 0.75494(19) 0.47955(11) 0.51016(14) 0.0203(6) Uani d . . . 1.000000 . .
C C54 0.8103(2) 0.49306(11) 0.57415(14) 0.0224(6) Uani d . . . 1.000000 . .
C C55 0.7976(2) 0.53892(12) 0.59590(16) 0.0296(7) Uani d . . . 1.000000 . .
H H55 0.834034 0.549518 0.639027 0.035000 Uiso calc U . R 1.000000 . .
C C56 0.7332(3) 0.56938(13) 0.55624(17) 0.0365(8) Uani d . . . 1.000000 . .
H H56 0.727431 0.601106 0.571410 0.044000 Uiso calc U . R 1.000000 . .
C C57 0.6775(2) 0.55393(13) 0.49479(16) 0.0325(8) Uani d . . . 1.000000 . .
H H57 0.632224 0.574831 0.468630 0.039000 Uiso calc U . R 1.000000 . .
C C58 0.6859(2) 0.50843(11) 0.47023(15) 0.0236(7) Uani d . . . 1.000000 . .
C C59 0.6166(2) 0.48971(12) 0.40627(16) 0.0264(7) Uani d . . . 1.000000 . .
H H59 0.643603 0.464354 0.387290 0.032000 Uiso calc U . R 1.000000 . .
C C60 0.5449(2) 0.46494(15) 0.42305(19) 0.0374(8) Uani d . . . 1.000000 . .
H H60A 0.570356 0.440313 0.457569 0.056000 Uiso calc U . R 1.000000 . .
H H60B 0.503858 0.449354 0.383028 0.056000 Uiso calc U . R 1.000000 . .
H H60C 0.514860 0.489358 0.439223 0.056000 Uiso calc U . R 1.000000 . .
C C61 0.5791(2) 0.52871(14) 0.35345(16) 0.0336(8) Uani d . . . 1.000000 . .
H H61A 0.546467 0.552149 0.368687 0.050000 Uiso calc U . R 1.000000 . .
H H61B 0.540787 0.513533 0.311998 0.050000 Uiso calc U . R 1.000000 . .
H H61C 0.626050 0.545556 0.345641 0.050000 Uiso calc U . R 1.000000 . .
C C62 0.8795(2) 0.45967(12) 0.62063(15) 0.0242(7) Uani d . . . 1.000000 . .
H H62 0.890206 0.432968 0.593369 0.029000 Uiso calc U . R 1.000000 . .
C C63 0.9647(2) 0.48624(13) 0.65644(16) 0.0327(8) Uani d . . . 1.000000 . .
H H63A 0.982235 0.503007 0.623708 0.049000 Uiso calc U . R 1.000000 . .
H H63B 1.009169 0.462673 0.681109 0.049000 Uiso calc U . R 1.000000 . .
H H63C 0.957283 0.510063 0.687452 0.049000 Uiso calc U . R 1.000000 . .
C C64 0.8482(2) 0.43663(13) 0.67176(16) 0.0331(8) Uani d . . . 1.000000 . .
H H64A 0.839855 0.462091 0.700361 0.050000 Uiso calc U . R 1.000000 . .
H H64B 0.891320 0.413299 0.699045 0.050000 Uiso calc U . R 1.000000 . .
H H64C 0.793519 0.419759 0.648606 0.050000 Uiso calc U . R 1.000000 . .
C C65 0.7704(2) 0.35476(11) 0.35307(14) 0.0218(6) Uani d . . . 1.000000 . .
C C66 0.8458(2) 0.34244(11) 0.34341(15) 0.0234(7) Uani d . . . 1.000000 . .
C C67 0.8362(2) 0.32254(13) 0.28168(16) 0.0317(8) Uani d . . . 1.000000 . .
H H67 0.886021 0.314639 0.272770 0.038000 Uiso calc U . R 1.000000 . .
C C68 0.7556(2) 0.31421(14) 0.23354(17) 0.0363(8) Uani d . . . 1.000000 . .
H H68 0.750352 0.301595 0.191436 0.044000 Uiso calc U . R 1.000000 . .
C C69 0.6825(2) 0.32413(12) 0.24628(16) 0.0307(7) Uani d . . . 1.000000 . .
H H69 0.627542 0.317096 0.213227 0.037000 Uiso calc U . R 1.000000 . .
C C70 0.6877(2) 0.34425(11) 0.30658(16) 0.0257(7) Uani d . . . 1.000000 . .
C C71 0.6049(2) 0.35187(12) 0.31940(17) 0.0289(7) Uani d . . . 1.000000 . .
H H71 0.618986 0.372121 0.360432 0.035000 Uiso calc U . R 1.000000 . .
C C72 0.5342(2) 0.37770(14) 0.26255(19) 0.0393(9) Uani d . . . 1.000000 . .
H H72A 0.555788 0.409088 0.254005 0.059000 Uiso calc U . R 1.000000 . .
H H72B 0.484144 0.383056 0.274753 0.059000 Uiso calc U . R 1.000000 . .
H H72C 0.517144 0.357565 0.222383 0.059000 Uiso calc U . R 1.000000 . .
C C73 0.5725(2) 0.30240(14) 0.3324(2) 0.0409(9) Uani d . . . 1.000000 . .
H H73A 0.561732 0.281247 0.293755 0.061000 Uiso calc U . R 1.000000 . .
H H73B 0.518897 0.306774 0.340086 0.061000 Uiso calc U . R 1.000000 . .
H H73C 0.616118 0.287476 0.371735 0.061000 Uiso calc U . R 1.000000 . .
C C74 0.9356(2) 0.34769(12) 0.39611(16) 0.0265(7) Uani d . . . 1.000000 . .
H H74 0.930035 0.361994 0.436673 0.032000 Uiso calc U . R 1.000000 . .
C C75 0.9789(3) 0.29771(14) 0.4151(2) 0.0487(11) Uani d . . . 1.000000 . .
H H75A 0.985159 0.282880 0.376134 0.073000 Uiso calc U . R 1.000000 . .
H H75B 0.943216 0.276694 0.430861 0.073000 Uiso calc U . R 1.000000 . .
H H75C 1.035872 0.301648 0.450536 0.073000 Uiso calc U . R 1.000000 . .
C C76 0.9908(2) 0.38203(15) 0.3737(2) 0.0411(9) Uani d . . . 1.000000 . .
H H76A 1.045766 0.387782 0.410786 0.062000 Uiso calc U . R 1.000000 . .
H H76B 0.960471 0.412999 0.359518 0.062000 Uiso calc U . R 1.000000 . .
H H76C 1.001801 0.367391 0.336493 0.062000 Uiso calc U . R 1.000000 . .
Cl Cl3 0.54828(10) 0.32184(6) 0.47662(8) 0.0719(4) Uani d . P D 0.864(2) A 1
Cl Cl4 0.58928(16) 0.38267(9) 0.59064(13) 0.0719(4) Uani d . P D 0.864(2) A 1
C C82 0.5841(4) 0.3235(2) 0.5617(3) 0.0597(15) Uani d . P D 0.864(2) A 1
H H82A 0.642014 0.308461 0.580892 0.072000 Uiso calc U P R 0.864(2) A 1
H H82B 0.544649 0.304250 0.576587 0.072000 Uiso calc U P R 0.864(2) A 1
Cl Cl3A 0.6055(7) 0.2999(4) 0.5316(5) 0.0719(4) Uani d . P D 0.136(2) A 2
Cl Cl4A 0.6014(11) 0.3929(6) 0.5922(9) 0.0719(4) Uani d . P D 0.136(2) A 2
C C82A 0.566(3) 0.3357(8) 0.576(2) 0.0597(15) Uani d . P D 0.136(2) A 2
H H82C 0.502387 0.337008 0.552671 0.072000 Uiso calc U P R 0.136(2) A 2
H H82D 0.577245 0.319443 0.619432 0.072000 Uiso calc U P R 0.136(2) A 2
S S1 0.89005(12) 0.27337(6) 0.63561(7) 0.0293(5) Uani d . P D 0.696(4) B 1
S S2 0.8132(2) 0.20786(9) 0.53163(16) 0.0320(6) Uani d . P D 0.696(4) B 1
F F1 0.9430(4) 0.3207(2) 0.5534(3) 0.0462(17) Uani d . P D 0.696(4) B 1
F F2 0.9838(3) 0.35132(13) 0.6521(3) 0.0458(10) Uani d . P D 0.696(4) B 1
F F3 1.0453(5) 0.2866(4) 0.6353(7) 0.044(3) Uani d . P D 0.696(4) B 1
F F4 0.7171(4) 0.1978(3) 0.6021(4) 0.0591(17) Uani d U P D 0.696(4) B 1
F F5 0.6865(4) 0.1477(3) 0.5192(5) 0.055(2) Uani d U P D 0.696(4) B 1
F F6 0.7989(4) 0.1373(2) 0.6069(4) 0.0517(17) Uani d U P D 0.696(4) B 1
O O1 0.8124(6) 0.3024(4) 0.6114(6) 0.034(2) Uani d . P D 0.696(4) B 1
O O2 0.9300(5) 0.2629(2) 0.7053(3) 0.0428(16) Uani d . P D 0.696(4) B 1
O O3 0.8440(8) 0.1740(3) 0.4949(4) 0.0408(16) Uani d . P D 0.696(4) B 1
O O4 0.7521(5) 0.2425(3) 0.4928(3) 0.0427(12) Uani d U P D 0.696(4) B 1
N N5 0.8892(3) 0.22605(19) 0.5936(3) 0.0340(11) Uani d . P . 0.696(4) B 1
C C77 0.9703(5) 0.3100(2) 0.6177(3) 0.0349(10) Uani d . P D 0.696(4) B 1
C C78 0.7487(5) 0.1706(3) 0.5669(4) 0.0349(10) Uani d . P D 0.696(4) B 1
S S1A 0.8909(4) 0.3031(2) 0.5914(3) 0.0276(17) Uani d . P D 0.144(2) C 2
S S2A 0.7824(5) 0.2245(3) 0.5388(4) 0.0320(6) Uani d . P D 0.144(2) C 2
F F1A 0.9659(15) 0.2689(10) 0.7116(13) 0.0428(16) Uani d . P D 0.144(2) C 2
F F2A 0.9972(13) 0.3429(7) 0.6991(10) 0.070(7) Uani d . P D 0.144(2) C 2
F F3A 1.051(2) 0.287(2) 0.6603(13) 0.067(16) Uani d . P D 0.144(2) C 2
F F4A 0.6858(19) 0.1980(14) 0.605(2) 0.058(8) Uani d U P D 0.144(2) C 2
F F5A 0.693(3) 0.1580(17) 0.5291(19) 0.070(12) Uani d U P D 0.144(2) C 2
F F6A 0.806(3) 0.1549(14) 0.623(2) 0.054(10) Uani d U P D 0.144(2) C 2
O O1A 0.822(3) 0.316(2) 0.613(4) 0.050(16) Uani d . P D 0.144(2) C 2
O O2A 0.918(2) 0.3374(10) 0.5528(19) 0.031(7) Uani d . P D 0.144(2) C 2
O O3A 0.8325(15) 0.1972(8) 0.5080(12) 0.0408(16) Uani d . P D 0.144(2) C 2
O O4A 0.7064(12) 0.2494(7) 0.4976(10) 0.0427(12) Uani d U P D 0.144(2) C 2
N N5A 0.8882(14) 0.2485(8) 0.5670(15) 0.038(6) Uani d . P . 0.144(2) C 2
C C77A 0.9805(14) 0.2997(6) 0.6699(11) 0.0349(10) Uani d . P D 0.144(2) C 2
C C78A 0.7430(19) 0.1816(15) 0.5824(16) 0.0349(10) Uani d . P D 0.144(2) C 2
S S1B 0.9322(5) 0.2551(3) 0.6445(3) 0.0285(18) Uani d . P D 0.155(4) D 3
S S2B 0.8037(12) 0.2191(5) 0.5232(10) 0.0320(6) Uani d . P D 0.155(4) D 3
F F1B 0.9597(11) 0.2904(8) 0.5427(8) 0.048(5) Uani d . P D 0.155(4) D 3
F F2B 0.9464(13) 0.3448(6) 0.6087(15) 0.058(6) Uani d . P D 0.155(4) D 3
F F3B 1.060(2) 0.3001(18) 0.632(2) 0.041(9) Uani d . P D 0.155(4) D 3
F F4B 0.7545(19) 0.2173(8) 0.6242(13) 0.073(7) Uani d U P D 0.155(4) D 3
F F5B 0.707(2) 0.1591(13) 0.5507(19) 0.078(11) Uani d U P D 0.155(4) D 3
F F6B 0.845(2) 0.1597(18) 0.628(2) 0.112(16) Uani d U P D 0.155(4) D 3
O O1B 0.9732(8) 0.2105(4) 0.6403(7) 0.027(4) Uani d . P D 0.155(4) D 3
O O2B 0.942(3) 0.2794(10) 0.7051(11) 0.0428(16) Uani d . P D 0.155(4) D 3
O O3B 0.845(4) 0.1771(16) 0.510(3) 0.0408(16) Uani d . P D 0.155(4) D 3
O O4B 0.738(3) 0.2503(15) 0.4784(18) 0.0427(12) Uani d U P D 0.155(4) D 3
N N5B 0.8292(13) 0.2583(6) 0.5974(9) 0.031(5) Uani d . P . 0.155(4) D 3
C C77B 0.974(2) 0.2996(9) 0.6062(11) 0.0349(10) Uani d . P D 0.155(4) D 3
C C78B 0.7757(16) 0.1839(9) 0.5891(14) 0.0349(10) Uani d . P D 0.155(4) D 3
Cl Cl1 0.17806(9) 0.32361(5) 0.33205(9) 0.0802(5) Uani d . . . 1.000000 . .
Cl Cl2 0.32553(8) 0.31629(4) 0.29398(7) 0.0607(3) Uani d . . . 1.000000 . .
C C81 0.2800(3) 0.29833(15) 0.3515(2) 0.0491(10) Uani d . . . 1.000000 . .
H H81A 0.275577 0.262418 0.351508 0.059000 Uiso calc U . R 1.000000 . .
H H81B 0.318090 0.308759 0.396718 0.059000 Uiso calc U . R 1.000000 . .
Cl Cl5 0.65768(8) 0.17185(5) 0.30529(8) 0.0703(4) Uani d . . . 1.000000 . .
Cl Cl6 0.83364(11) 0.18360(6) 0.31810(14) 0.1323(9) Uani d . . . 1.000000 . .
C C83 0.7507(3) 0.20760(15) 0.3364(2) 0.0537(11) Uani d . . . 1.000000 . .
H H83A 0.737495 0.240700 0.317314 0.064000 Uiso calc U . R 1.000000 . .
H H83B 0.768947 0.210418 0.385319 0.064000 Uiso calc U . R 1.000000 . .
Cl Cl7 1.12592(7) 0.20575(4) 0.54741(5) 0.0444(2) Uani d . . . 1.000000 . .
Cl Cl8 1.06932(9) 0.11280(4) 0.58000(6) 0.0607(3) Uani d . . . 1.000000 . .
C C84 1.0382(3) 0.16993(19) 0.5399(3) 0.0636(13) Uani d . . . 1.000000 . .
H H84A 1.003416 0.164536 0.492174 0.076000 Uiso calc U . R 1.000000 . .
H H84B 1.001617 0.187220 0.559578 0.076000 Uiso calc U . R 1.000000 . .
S S3 0.34235(6) 0.29065(4) 0.54344(5) 0.0397(2) Uani d . . . 1.000000 . .
O O5 0.37298(18) 0.32939(9) 0.51483(14) 0.0438(7) Uani d . . . 1.000000 . .
O O6 0.28159(19) 0.25779(9) 0.50101(14) 0.0467(7) Uani d . . . 1.000000 . .
O O7 0.34568(17) 0.19260(12) 0.62220(13) 0.0501(8) Uani d . . . 1.000000 . .
S S4 0.42045(10) 0.22880(6) 0.64792(8) 0.0277(5) Uani d . P . 0.530(3) E 1
F F7 0.2057(6) 0.3462(3) 0.5294(4) 0.0547(19) Uani d . P . 0.530(3) E 1
F F8 0.2441(5) 0.2995(2) 0.6149(4) 0.0585(19) Uani d . P . 0.530(3) E 1
F F9 0.3138(4) 0.36469(19) 0.6173(3) 0.0478(13) Uani d . P . 0.530(3) E 1
F F10 0.4682(5) 0.1853(3) 0.5598(4) 0.0482(17) Uani d . P . 0.530(3) E 1
F F11 0.5839(7) 0.2117(4) 0.6689(3) 0.048(2) Uani d . P . 0.530(3) E 1
F F12 0.5098(3) 0.15030(16) 0.6564(3) 0.0506(12) Uani d . P . 0.530(3) E 1
O O8 0.4609(4) 0.2356(3) 0.7170(3) 0.0364(15) Uani d . P . 0.530(3) E 1
N N6 0.4193(4) 0.2779(3) 0.6107(3) 0.0363(15) Uani d . P . 0.530(3) E 1
C C79 0.2701(9) 0.3287(4) 0.5787(7) 0.042(3) Uani d . P . 0.530(3) E 1
C C80 0.4965(4) 0.1933(3) 0.6250(4) 0.0356(16) Uani d . P . 0.530(3) E 1
S S4A 0.41758(11) 0.19934(6) 0.60167(8) 0.0245(5) Uani d . P . 0.470(3) E 2
F F7A 0.2266(9) 0.3387(4) 0.5620(6) 0.075(4) Uani d . P . 0.470(3) E 2
F F8A 0.2744(6) 0.2806(3) 0.6325(4) 0.058(2) Uani d . P . 0.470(3) E 2
F F9A 0.3544(5) 0.3431(2) 0.6391(3) 0.0657(18) Uani d . P . 0.470(3) E 2
F F10A 0.5036(4) 0.2256(2) 0.7251(3) 0.0421(15) Uani d . P . 0.470(3) E 2
F F11A 0.5713(7) 0.2141(5) 0.6412(4) 0.043(2) Uani d . P . 0.470(3) E 2
F F12A 0.5234(3) 0.15171(18) 0.7015(3) 0.0428(12) Uani d . P . 0.470(3) E 2
O O8A 0.4386(5) 0.1686(3) 0.5574(4) 0.0297(17) Uani d . P . 0.470(3) E 2
N N6A 0.4222(4) 0.2554(3) 0.5868(4) 0.0341(16) Uani d . P . 0.470(3) E 2
C C79A 0.2971(10) 0.3133(5) 0.5967(8) 0.042(3) Uani d . P . 0.470(3) E 2
C C80A 0.5138(5) 0.1972(3) 0.6784(4) 0.0316(17) Uani d . P . 0.470(3) E 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C7 B1 C1 3_656 . 126.1(3) ?
C7 B1 C12 3_656 . 121.1(3) ?
C1 B1 C12 . . 112.8(2) ?
C12 N1 C13 . . 109.8(2) ?
C12 N1 C15 . . 127.7(2) ?
C13 N1 C15 . . 121.2(3) ?
C12 N2 C14 . . 110.5(2) ?
C12 N2 C27 . . 123.8(2) ?
C14 N2 C27 . . 125.0(2) ?
C2 C1 C3 . 3_656 116.2(3) ?
C2 C1 B1 . . 118.0(3) ?
C3 C1 B1 3_656 . 125.7(3) ?
C3 C2 C1 . . 125.1(3) ?
C3 C2 H2 . . 117.400000 ?
C1 C2 H2 . . 117.400000 ?
C2 C3 C1 . 3_656 118.7(3) ?
C2 C3 C4 . . 115.4(3) ?
C1 C3 C4 3_656 . 125.9(3) ?
C5 C4 C3 . . 130.9(3) ?
C5 C4 H4 . . 114.500000 ?
C3 C4 H4 . . 114.500000 ?
C4 C5 C6 . . 132.0(3) ?
C4 C5 H5 . . 114.000000 ?
C6 C5 H5 . . 114.000000 ?
C11 C6 C7 . . 118.7(3) ?
C11 C6 C5 . . 114.9(3) ?
C7 C6 C5 . . 126.3(3) ?
C8 C7 C6 . . 117.0(3) ?
C8 C7 B1 . 3_656 117.9(3) ?
C6 C7 B1 . 3_656 125.1(3) ?
C9 C8 C7 . . 123.3(3) ?
C9 C8 H8 . . 118.300000 ?
C7 C8 H8 . . 118.300000 ?
C8 C9 C10 . . 119.0(3) ?
C8 C9 H9 . . 120.500000 ?
C10 C9 H9 . . 120.500000 ?
C11 C10 C9 . . 120.0(3) ?
C11 C10 H10 . . 120.000000 ?
C9 C10 H10 . . 120.000000 ?
C10 C11 C6 . . 121.9(3) ?
C10 C11 H11 . . 119.000000 ?
C6 C11 H11 . . 119.000000 ?
N2 C12 N1 . . 105.2(2) ?
N2 C12 B1 . . 119.0(2) ?
N1 C12 B1 . . 135.1(3) ?
C14 C13 N1 . . 107.5(3) ?
C14 C13 H13 . . 126.300000 ?
N1 C13 H13 . . 126.300000 ?
C13 C14 N2 . . 107.0(3) ?
C13 C14 H14 . . 126.500000 ?
N2 C14 H14 . . 126.500000 ?
C16 C15 C20 . . 123.6(3) ?
C16 C15 N1 . . 120.4(3) ?
C20 C15 N1 . . 115.9(3) ?
C15 C16 C17 . . 116.6(3) ?
C15 C16 C24 . . 124.2(3) ?
C17 C16 C24 . . 119.2(3) ?
C18 C17 C16 . . 121.2(3) ?
C18 C17 H17 . . 119.400000 ?
C16 C17 H17 . . 119.400000 ?
C17 C18 C19 . . 120.6(3) ?
C17 C18 H18 . . 119.700000 ?
C19 C18 H18 . . 119.700000 ?
C18 C19 C20 . . 120.8(3) ?
C18 C19 H19 . . 119.600000 ?
C20 C19 H19 . . 119.600000 ?
C19 C20 C15 . . 117.1(3) ?
C19 C20 C21 . . 119.3(3) ?
C15 C20 C21 . . 123.7(3) ?
C20 C21 C23 . . 110.1(3) ?
C20 C21 C22 . . 112.6(3) ?
C23 C21 C22 . . 110.0(3) ?
C20 C21 H21 . . 108.000000 ?
C23 C21 H21 . . 108.000000 ?
C22 C21 H21 . . 108.000000 ?
C21 C22 H22A . . 109.500000 ?
C21 C22 H22B . . 109.500000 ?
H22A C22 H22B . . 109.500000 ?
C21 C22 H22C . . 109.500000 ?
H22A C22 H22C . . 109.500000 ?
H22B C22 H22C . . 109.500000 ?
C21 C23 H23A . . 109.500000 ?
C21 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
C21 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
C16 C24 C26 . . 110.4(3) ?
C16 C24 C25 . . 111.7(3) ?
C26 C24 C25 . . 111.0(3) ?
C16 C24 H24 . . 107.900000 ?
C26 C24 H24 . . 107.900000 ?
C25 C24 H24 . . 107.900000 ?
C24 C25 H25A . . 109.500000 ?
C24 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
C24 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
C24 C26 H26A . . 109.500000 ?
C24 C26 H26B . . 109.500000 ?
H26A C26 H26B . . 109.500000 ?
C24 C26 H26C . . 109.500000 ?
H26A C26 H26C . . 109.500000 ?
H26B C26 H26C . . 109.500000 ?
C32 C27 C28 . . 123.7(3) ?
C32 C27 N2 . . 117.5(3) ?
C28 C27 N2 . . 118.8(3) ?
C29 C28 C27 . . 116.3(3) ?
C29 C28 C36 . . 119.9(3) ?
C27 C28 C36 . . 123.8(3) ?
C30 C29 C28 . . 121.8(3) ?
C30 C29 H29 . . 119.100000 ?
C28 C29 H29 . . 119.100000 ?
C29 C30 C31 . . 120.3(3) ?
C29 C30 H30 . . 119.900000 ?
C31 C30 H30 . . 119.900000 ?
C30 C31 C32 . . 121.1(3) ?
C30 C31 H31 . . 119.400000 ?
C32 C31 H31 . . 119.400000 ?
C31 C32 C27 . . 116.7(3) ?
C31 C32 C33 . . 119.8(3) ?
C27 C32 C33 . . 123.2(3) ?
C35 C33 C32 . . 113.7(3) ?
C35 C33 C34 . . 110.9(3) ?
C32 C33 C34 . . 109.3(3) ?
C35 C33 H33 . . 107.600000 ?
C32 C33 H33 . . 107.600000 ?
C34 C33 H33 . . 107.600000 ?
C33 C34 H34A . . 109.500000 ?
C33 C34 H34B . . 109.500000 ?
H34A C34 H34B . . 109.500000 ?
C33 C34 H34C . . 109.500000 ?
H34A C34 H34C . . 109.500000 ?
H34B C34 H34C . . 109.500000 ?
C33 C35 H35A . . 109.500000 ?
C33 C35 H35B . . 109.500000 ?
H35A C35 H35B . . 109.500000 ?
C33 C35 H35C . . 109.500000 ?
H35A C35 H35C . . 109.500000 ?
H35B C35 H35C . . 109.500000 ?
C38 C36 C28 . . 111.9(3) ?
C38 C36 C37 . . 109.7(3) ?
C28 C36 C37 . . 110.2(3) ?
C38 C36 H36 . . 108.300000 ?
C28 C36 H36 . . 108.300000 ?
C37 C36 H36 . . 108.300000 ?
C36 C37 H37A . . 109.500000 ?
C36 C37 H37B . . 109.500000 ?
H37A C37 H37B . . 109.500000 ?
C36 C37 H37C . . 109.500000 ?
H37A C37 H37C . . 109.500000 ?
H37B C37 H37C . . 109.500000 ?
C36 C38 H38A . . 109.500000 ?
C36 C38 H38B . . 109.500000 ?
H38A C38 H38B . . 109.500000 ?
C36 C38 H38C . . 109.500000 ?
H38A C38 H38C . . 109.500000 ?
H38B C38 H38C . . 109.500000 ?
C39 B2 C49 . 3_766 126.0(3) ?
C39 B2 C50 . . 121.1(3) ?
C49 B2 C50 3_766 . 112.8(2) ?
C50 N3 C51 . . 110.2(2) ?
C50 N3 C53 . . 123.6(2) ?
C51 N3 C53 . . 125.5(2) ?
C50 N4 C52 . . 109.3(2) ?
C50 N4 C65 . . 127.7(2) ?
C52 N4 C65 . . 122.0(2) ?
C40 C39 C44 . . 116.7(3) ?
C40 C39 B2 . . 117.6(3) ?
C44 C39 B2 . . 125.7(3) ?
C41 C40 C39 . . 123.1(3) ?
C41 C40 H40 . . 118.400000 ?
C39 C40 H40 . . 118.400000 ?
C40 C41 C42 . . 119.3(3) ?
C40 C41 H41 . . 120.400000 ?
C42 C41 H41 . . 120.400000 ?
C43 C42 C41 . . 119.7(3) ?
C43 C42 H42 . . 120.100000 ?
C41 C42 H42 . . 120.100000 ?
C42 C43 C44 . . 122.0(3) ?
C42 C43 H43 . . 119.000000 ?
C44 C43 H43 . . 119.000000 ?
C43 C44 C39 . . 119.2(3) ?
C43 C44 C45 . . 114.9(3) ?
C39 C44 C45 . . 125.8(3) ?
C46 C45 C44 . . 132.3(3) ?
C46 C45 H45 . . 113.900000 ?
C44 C45 H45 . . 113.900000 ?
C45 C46 C47 . . 130.8(3) ?
C45 C46 H46 . . 114.600000 ?
C47 C46 H46 . . 114.600000 ?
C48 C47 C49 . 3_766 118.4(3) ?
C48 C47 C46 . . 115.5(3) ?
C49 C47 C46 3_766 . 126.0(3) ?
C49 C48 C47 . . 125.2(3) ?
C49 C48 H48 . . 117.400000 ?
C47 C48 H48 . . 117.400000 ?
C48 C49 C47 . 3_766 116.4(3) ?
C48 C49 B2 . 3_766 117.7(3) ?
C47 C49 B2 3_766 3_766 125.7(3) ?
N3 C50 N4 . . 105.7(2) ?
N3 C50 B2 . . 118.6(2) ?
N4 C50 B2 . . 135.3(2) ?
C52 C51 N3 . . 107.3(3) ?
C52 C51 H51 . . 126.300000 ?
N3 C51 H51 . . 126.300000 ?
C51 C52 N4 . . 107.5(3) ?
C51 C52 H52 . . 126.200000 ?
N4 C52 H52 . . 126.200000 ?
C54 C53 C58 . . 123.2(3) ?
C54 C53 N3 . . 119.2(3) ?
C58 C53 N3 . . 117.6(3) ?
C55 C54 C53 . . 116.7(3) ?
C55 C54 C62 . . 119.8(3) ?
C53 C54 C62 . . 123.5(3) ?
C56 C55 C54 . . 121.5(3) ?
C56 C55 H55 . . 119.300000 ?
C54 C55 H55 . . 119.300000 ?
C57 C56 C55 . . 120.2(3) ?
C57 C56 H56 . . 119.900000 ?
C55 C56 H56 . . 119.900000 ?
C56 C57 C58 . . 121.4(3) ?
C56 C57 H57 . . 119.300000 ?
C58 C57 H57 . . 119.300000 ?
C57 C58 C53 . . 116.9(3) ?
C57 C58 C59 . . 120.0(3) ?
C53 C58 C59 . . 122.7(3) ?
C61 C59 C58 . . 113.9(3) ?
C61 C59 C60 . . 110.7(3) ?
C58 C59 C60 . . 109.2(3) ?
C61 C59 H59 . . 107.600000 ?
C58 C59 H59 . . 107.600000 ?
C60 C59 H59 . . 107.600000 ?
C59 C60 H60A . . 109.500000 ?
C59 C60 H60B . . 109.500000 ?
H60A C60 H60B . . 109.500000 ?
C59 C60 H60C . . 109.500000 ?
H60A C60 H60C . . 109.500000 ?
H60B C60 H60C . . 109.500000 ?
C59 C61 H61A . . 109.500000 ?
C59 C61 H61B . . 109.500000 ?
H61A C61 H61B . . 109.500000 ?
C59 C61 H61C . . 109.500000 ?
H61A C61 H61C . . 109.500000 ?
H61B C61 H61C . . 109.500000 ?
C54 C62 C63 . . 112.3(3) ?
C54 C62 C64 . . 110.3(3) ?
C63 C62 C64 . . 109.7(3) ?
C54 C62 H62 . . 108.100000 ?
C63 C62 H62 . . 108.100000 ?
C64 C62 H62 . . 108.100000 ?
C62 C63 H63A . . 109.500000 ?
C62 C63 H63B . . 109.500000 ?
H63A C63 H63B . . 109.500000 ?
C62 C63 H63C . . 109.500000 ?
H63A C63 H63C . . 109.500000 ?
H63B C63 H63C . . 109.500000 ?
C62 C64 H64A . . 109.500000 ?
C62 C64 H64B . . 109.500000 ?
H64A C64 H64B . . 109.500000 ?
C62 C64 H64C . . 109.500000 ?
H64A C64 H64C . . 109.500000 ?
H64B C64 H64C . . 109.500000 ?
C66 C65 C70 . . 123.1(3) ?
C66 C65 N4 . . 120.2(3) ?
C70 C65 N4 . . 116.7(3) ?
C65 C66 C67 . . 117.0(3) ?
C65 C66 C74 . . 124.1(3) ?
C67 C66 C74 . . 118.9(3) ?
C68 C67 C66 . . 121.1(3) ?
C68 C67 H67 . . 119.500000 ?
C66 C67 H67 . . 119.500000 ?
C69 C68 C67 . . 120.3(3) ?
C69 C68 H68 . . 119.900000 ?
C67 C68 H68 . . 119.900000 ?
C68 C69 C70 . . 121.4(3) ?
C68 C69 H69 . . 119.300000 ?
C70 C69 H69 . . 119.300000 ?
C69 C70 C65 . . 116.9(3) ?
C69 C70 C71 . . 119.1(3) ?
C65 C70 C71 . . 124.0(3) ?
C72 C71 C70 . . 113.4(3) ?
C72 C71 C73 . . 110.0(3) ?
C70 C71 C73 . . 108.7(3) ?
C72 C71 H71 . . 108.200000 ?
C70 C71 H71 . . 108.200000 ?
C73 C71 H71 . . 108.200000 ?
C71 C72 H72A . . 109.500000 ?
C71 C72 H72B . . 109.500000 ?
H72A C72 H72B . . 109.500000 ?
C71 C72 H72C . . 109.500000 ?
H72A C72 H72C . . 109.500000 ?
H72B C72 H72C . . 109.500000 ?
C71 C73 H73A . . 109.500000 ?
C71 C73 H73B . . 109.500000 ?
H73A C73 H73B . . 109.500000 ?
C71 C73 H73C . . 109.500000 ?
H73A C73 H73C . . 109.500000 ?
H73B C73 H73C . . 109.500000 ?
C66 C74 C76 . . 111.6(3) ?
C66 C74 C75 . . 110.6(3) ?
C76 C74 C75 . . 111.0(3) ?
C66 C74 H74 . . 107.800000 ?
C76 C74 H74 . . 107.800000 ?
C75 C74 H74 . . 107.800000 ?
C74 C75 H75A . . 109.500000 ?
C74 C75 H75B . . 109.500000 ?
H75A C75 H75B . . 109.500000 ?
C74 C75 H75C . . 109.500000 ?
H75A C75 H75C . . 109.500000 ?
H75B C75 H75C . . 109.500000 ?
C74 C76 H76A . . 109.500000 ?
C74 C76 H76B . . 109.500000 ?
H76A C76 H76B . . 109.500000 ?
C74 C76 H76C . . 109.500000 ?
H76A C76 H76C . . 109.500000 ?
H76B C76 H76C . . 109.500000 ?
Cl3 C82 Cl4 . . 111.3(3) ?
Cl3 C82 H82A . . 109.400000 ?
Cl4 C82 H82A . . 109.400000 ?
Cl3 C82 H82B . . 109.400000 ?
Cl4 C82 H82B . . 109.400000 ?
H82A C82 H82B . . 108.000000 ?
Cl4A C82A Cl3A . . 118.8(16) ?
Cl4A C82A H82C . . 107.600000 ?
Cl3A C82A H82C . . 107.600000 ?
Cl4A C82A H82D . . 107.600000 ?
Cl3A C82A H82D . . 107.600000 ?
H82C C82A H82D . . 107.100000 ?
O2 S1 O1 . . 119.5(5) ?
O2 S1 N5 . . 110.0(4) ?
O1 S1 N5 . . 115.6(5) ?
O2 S1 C77 . . 104.2(3) ?
O1 S1 C77 . . 104.5(5) ?
N5 S1 C77 . . 100.3(3) ?
O4 S2 O3 . . 115.6(6) ?
O4 S2 N5 . . 118.2(5) ?
O3 S2 N5 . . 110.0(5) ?
O4 S2 C78 . . 102.4(4) ?
O3 S2 C78 . . 105.0(6) ?
N5 S2 C78 . . 103.7(3) ?
S2 N5 S1 . . 126.3(3) ?
F1 C77 F2 . . 108.6(6) ?
F1 C77 F3 . . 108.7(8) ?
F2 C77 F3 . . 108.0(7) ?
F1 C77 S1 . . 110.8(5) ?
F2 C77 S1 . . 109.5(4) ?
F3 C77 S1 . . 111.1(6) ?
F4 C78 F5 . . 110.8(8) ?
F4 C78 F6 . . 108.0(7) ?
F5 C78 F6 . . 107.6(8) ?
F4 C78 S2 . . 110.6(6) ?
F5 C78 S2 . . 110.6(6) ?
F6 C78 S2 . . 109.2(6) ?
O1A S1A O2A . . 120.(3) ?
O1A S1A N5A . . 114.(3) ?
O2A S1A N5A . . 113.7(18) ?
O1A S1A C77A . . 101.(3) ?
O2A S1A C77A . . 104.7(18) ?
N5A S1A C77A . . 100.1(12) ?
O4A S2A O3A . . 119.3(15) ?
O4A S2A N5A . . 125.3(13) ?
O3A S2A N5A . . 71.2(13) ?
O4A S2A C78A . . 103.3(13) ?
O3A S2A C78A . . 107.1(15) ?
N5A S2A C78A . . 125.8(14) ?
S1A N5A S2A . . 111.5(12) ?
F2A C77A F1A . . 108.(2) ?
F2A C77A F3A . . 106.(3) ?
F1A C77A F3A . . 110.(3) ?
F2A C77A S1A . . 110.9(15) ?
F1A C77A S1A . . 112.1(17) ?
F3A C77A S1A . . 109.9(17) ?
F4A C78A F5A . . 101.(4) ?
F4A C78A F6A . . 117.(4) ?
F5A C78A F6A . . 114.(4) ?
F4A C78A S2A . . 116.(3) ?
F5A C78A S2A . . 96.(3) ?
F6A C78A S2A . . 111.(3) ?
O1B S1B O2B . . 124.9(16) ?
O1B S1B N5B . . 115.1(9) ?
O2B S1B N5B . . 106.0(18) ?
O1B S1B C77B . . 106.3(9) ?
O2B S1B C77B . . 100.5(15) ?
N5B S1B C77B . . 100.2(11) ?
O3B S2B O4B . . 131.(3) ?
O3B S2B N5B . . 132.(3) ?
O4B S2B N5B . . 96.(2) ?
O3B S2B C78B . . 91.(3) ?
O4B S2B C78B . . 117.(2) ?
N5B S2B C78B . . 71.8(11) ?
S1B N5B S2B . . 110.8(12) ?
F3B C77B F1B . . 100.(3) ?
F3B C77B F2B . . 108.(3) ?
F1B C77B F2B . . 107.(2) ?
F3B C77B S1B . . 111.(2) ?
F1B C77B S1B . . 114.(2) ?
F2B C77B S1B . . 115.0(19) ?
F6B C78B F4B . . 110.(4) ?
F6B C78B F5B . . 119.(3) ?
F4B C78B F5B . . 111.(3) ?
F6B C78B S2B . . 109.(3) ?
F4B C78B S2B . . 105.9(19) ?
F5B C78B S2B . . 101.(2) ?
Cl1 C81 Cl2 . . 111.3(2) ?
Cl1 C81 H81A . . 109.400000 ?
Cl2 C81 H81A . . 109.400000 ?
Cl1 C81 H81B . . 109.400000 ?
Cl2 C81 H81B . . 109.400000 ?
H81A C81 H81B . . 108.000000 ?
Cl6 C83 Cl5 . . 112.1(2) ?
Cl6 C83 H83A . . 109.200000 ?
Cl5 C83 H83A . . 109.200000 ?
Cl6 C83 H83B . . 109.200000 ?
Cl5 C83 H83B . . 109.200000 ?
H83A C83 H83B . . 107.900000 ?
Cl7 C84 Cl8 . . 112.1(3) ?
Cl7 C84 H84A . . 109.200000 ?
Cl8 C84 H84A . . 109.200000 ?
Cl7 C84 H84B . . 109.200000 ?
Cl8 C84 H84B . . 109.200000 ?
H84A C84 H84B . . 107.900000 ?
O6 S3 O5 . . 118.96(17) ?
O6 S3 N6 . . 126.6(3) ?
O5 S3 N6 . . 105.5(3) ?
O6 S3 N6A . . 103.2(3) ?
O5 S3 N6A . . 110.1(3) ?
O6 S3 C79A . . 106.2(6) ?
O5 S3 C79A . . 110.2(5) ?
N6A S3 C79A . . 107.5(5) ?
O6 S3 C79 . . 101.4(4) ?
O5 S3 C79 . . 98.5(4) ?
N6 S3 C79 . . 99.6(5) ?
O8 S4 O7 . . 118.3(3) ?
O8 S4 N6 . . 110.1(4) ?
O7 S4 N6 . . 121.4(3) ?
O8 S4 C80 . . 104.9(4) ?
O7 S4 C80 . . 96.5(3) ?
N6 S4 C80 . . 101.2(3) ?
S4 N6 S3 . . 121.0(4) ?
F7 C79 F8 . . 111.2(12) ?
F7 C79 F9 . . 109.7(10) ?
F8 C79 F9 . . 108.0(11) ?
F7 C79 S3 . . 108.7(9) ?
F8 C79 S3 . . 107.5(8) ?
F9 C79 S3 . . 111.7(9) ?
F10 C80 F12 . . 108.6(6) ?
F10 C80 F11 . . 127.0(7) ?
F12 C80 F11 . . 92.2(6) ?
F10 C80 S4 . . 112.0(5) ?
F12 C80 S4 . . 109.5(5) ?
F11 C80 S4 . . 105.2(6) ?
O8A S4A O7 . . 125.5(3) ?
O8A S4A N6A . . 113.4(4) ?
O7 S4A N6A . . 107.4(3) ?
O8A S4A C80A . . 103.8(4) ?
O7 S4A C80A . . 105.4(3) ?
N6A S4A C80A . . 97.0(4) ?
S4A N6A S3 . . 127.1(5) ?
F9A C79A F8A . . 107.4(12) ?
F9A C79A F7A . . 108.8(12) ?
F8A C79A F7A . . 107.2(15) ?
F9A C79A S3 . . 107.6(11) ?
F8A C79A S3 . . 116.3(9) ?
F7A C79A S3 . . 109.4(13) ?
F12A C80A F10A . . 107.0(7) ?
F12A C80A F11A . . 117.9(7) ?
F10A C80A F11A . . 120.3(7) ?
F12A C80A S4A . . 108.1(5) ?
F10A C80A S4A . . 110.5(6) ?
F11A C80A S4A . . 91.4(5) ?
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 C7 3_656 1.539(4) ?
B1 C1 . 1.546(4) ?
B1 C12 . 1.616(4) ?
N1 C12 . 1.362(4) ?
N1 C13 . 1.379(4) ?
N1 C15 . 1.459(4) ?
N2 C12 . 1.358(4) ?
N2 C14 . 1.373(4) ?
N2 C27 . 1.455(4) ?
C1 C2 . 1.400(4) ?
C1 C3 3_656 1.425(4) ?
C2 C3 . 1.399(4) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.449(4) ?
C4 C5 . 1.338(4) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.449(4) ?
C5 H5 . 0.950000 ?
C6 C11 . 1.415(4) ?
C6 C7 . 1.421(4) ?
C7 C8 . 1.406(4) ?
C8 C9 . 1.380(4) ?
C8 H8 . 0.950000 ?
C9 C10 . 1.385(5) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.370(5) ?
C10 H10 . 0.950000 ?
C11 H11 . 0.950000 ?
C13 C14 . 1.345(5) ?
C13 H13 . 0.950000 ?
C14 H14 . 0.950000 ?
C15 C16 . 1.395(4) ?
C15 C20 . 1.401(5) ?
C16 C17 . 1.401(4) ?
C16 C24 . 1.509(5) ?
C17 C18 . 1.377(5) ?
C17 H17 . 0.950000 ?
C18 C19 . 1.385(5) ?
C18 H18 . 0.950000 ?
C19 C20 . 1.394(4) ?
C19 H19 . 0.950000 ?
C20 C21 . 1.523(5) ?
C21 C23 . 1.535(5) ?
C21 C22 . 1.538(5) ?
C21 H21 . 1.000000 ?
C22 H22A . 0.980000 ?
C22 H22B . 0.980000 ?
C22 H22C . 0.980000 ?
C23 H23A . 0.980000 ?
C23 H23B . 0.980000 ?
C23 H23C . 0.980000 ?
C24 C26 . 1.525(5) ?
C24 C25 . 1.526(5) ?
C24 H24 . 1.000000 ?
C25 H25A . 0.980000 ?
C25 H25B . 0.980000 ?
C25 H25C . 0.980000 ?
C26 H26A . 0.980000 ?
C26 H26B . 0.980000 ?
C26 H26C . 0.980000 ?
C27 C32 . 1.400(4) ?
C27 C28 . 1.400(4) ?
C28 C29 . 1.394(4) ?
C28 C36 . 1.523(4) ?
C29 C30 . 1.370(5) ?
C29 H29 . 0.950000 ?
C30 C31 . 1.385(5) ?
C30 H30 . 0.950000 ?
C31 C32 . 1.389(5) ?
C31 H31 . 0.950000 ?
C32 C33 . 1.524(4) ?
C33 C35 . 1.522(5) ?
C33 C34 . 1.532(5) ?
C33 H33 . 1.000000 ?
C34 H34A . 0.980000 ?
C34 H34B . 0.980000 ?
C34 H34C . 0.980000 ?
C35 H35A . 0.980000 ?
C35 H35B . 0.980000 ?
C35 H35C . 0.980000 ?
C36 C38 . 1.522(5) ?
C36 C37 . 1.536(4) ?
C36 H36 . 1.000000 ?
C37 H37A . 0.980000 ?
C37 H37B . 0.980000 ?
C37 H37C . 0.980000 ?
C38 H38A . 0.980000 ?
C38 H38B . 0.980000 ?
C38 H38C . 0.980000 ?
B2 C39 . 1.534(4) ?
B2 C49 3_766 1.555(4) ?
B2 C50 . 1.620(4) ?
N3 C50 . 1.354(4) ?
N3 C51 . 1.369(4) ?
N3 C53 . 1.452(4) ?
N4 C50 . 1.360(4) ?
N4 C52 . 1.382(4) ?
N4 C65 . 1.460(4) ?
C39 C40 . 1.411(4) ?
C39 C44 . 1.418(4) ?
C40 C41 . 1.378(4) ?
C40 H40 . 0.950000 ?
C41 C42 . 1.386(5) ?
C41 H41 . 0.950000 ?
C42 C43 . 1.369(5) ?
C42 H42 . 0.950000 ?
C43 C44 . 1.409(4) ?
C43 H43 . 0.950000 ?
C44 C45 . 1.451(4) ?
C45 C46 . 1.347(4) ?
C45 H45 . 0.950000 ?
C46 C47 . 1.444(4) ?
C46 H46 . 0.950000 ?
C47 C48 . 1.403(4) ?
C47 C49 3_766 1.422(4) ?
C48 C49 . 1.400(4) ?
C48 H48 . 0.950000 ?
C51 C52 . 1.339(4) ?
C51 H51 . 0.950000 ?
C52 H52 . 0.950000 ?
C53 C54 . 1.399(4) ?
C53 C58 . 1.401(4) ?
C54 C55 . 1.390(4) ?
C54 C62 . 1.524(4) ?
C55 C56 . 1.380(5) ?
C55 H55 . 0.950000 ?
C56 C57 . 1.376(5) ?
C56 H56 . 0.950000 ?
C57 C58 . 1.388(5) ?
C57 H57 . 0.950000 ?
C58 C59 . 1.525(4) ?
C59 C61 . 1.521(5) ?
C59 C60 . 1.539(4) ?
C59 H59 . 1.000000 ?
C60 H60A . 0.980000 ?
C60 H60B . 0.980000 ?
C60 H60C . 0.980000 ?
C61 H61A . 0.980000 ?
C61 H61B . 0.980000 ?
C61 H61C . 0.980000 ?
C62 C63 . 1.528(5) ?
C62 C64 . 1.531(4) ?
C62 H62 . 1.000000 ?
C63 H63A . 0.980000 ?
C63 H63B . 0.980000 ?
C63 H63C . 0.980000 ?
C64 H64A . 0.980000 ?
C64 H64B . 0.980000 ?
C64 H64C . 0.980000 ?
C65 C66 . 1.397(4) ?
C65 C70 . 1.403(4) ?
C66 C67 . 1.399(4) ?
C66 C74 . 1.515(4) ?
C67 C68 . 1.380(5) ?
C67 H67 . 0.950000 ?
C68 C69 . 1.379(5) ?
C68 H68 . 0.950000 ?
C69 C70 . 1.393(4) ?
C69 H69 . 0.950000 ?
C70 C71 . 1.528(4) ?
C71 C72 . 1.526(5) ?
C71 C73 . 1.529(5) ?
C71 H71 . 1.000000 ?
C72 H72A . 0.980000 ?
C72 H72B . 0.980000 ?
C72 H72C . 0.980000 ?
C73 H73A . 0.980000 ?
C73 H73B . 0.980000 ?
C73 H73C . 0.980000 ?
C74 C76 . 1.523(5) ?
C74 C75 . 1.536(5) ?
C74 H74 . 1.000000 ?
C75 H75A . 0.980000 ?
C75 H75B . 0.980000 ?
C75 H75C . 0.980000 ?
C76 H76A . 0.980000 ?
C76 H76B . 0.980000 ?
C76 H76C . 0.980000 ?
Cl3 C82 . 1.714(6) ?
Cl4 C82 . 1.734(6) ?
C82 H82A . 0.990000 ?
C82 H82B . 0.990000 ?
Cl3A C82A . 1.683(15) ?
Cl4A C82A . 1.671(16) ?
C82A H82C . 0.990000 ?
C82A H82D . 0.990000 ?
S1 O2 . 1.433(6) ?
S1 O1 . 1.445(8) ?
S1 N5 . 1.585(5) ?
S1 C77 . 1.834(8) ?
S2 O4 . 1.419(4) ?
S2 O3 . 1.442(5) ?
S2 N5 . 1.545(6) ?
S2 C78 . 1.851(9) ?
F1 C77 . 1.327(7) ?
F2 C77 . 1.330(6) ?
F3 C77 . 1.334(8) ?
F4 C78 . 1.314(8) ?
F5 C78 . 1.319(8) ?
F6 C78 . 1.324(7) ?
S1A O1A . 1.438(16) ?
S1A O2A . 1.440(15) ?
S1A N5A . 1.59(2) ?
S1A C77A . 1.80(2) ?
S2A O4A . 1.427(13) ?
S2A O3A . 1.462(14) ?
S2A N5A . 1.77(2) ?
S2A C78A . 1.79(4) ?
F1A C77A . 1.326(14) ?
F2A C77A . 1.326(14) ?
F3A C77A . 1.327(14) ?
F4A C78A . 1.312(15) ?
F5A C78A . 1.318(15) ?
F6A C78A . 1.319(15) ?
S1B O1B . 1.425(11) ?
S1B O2B . 1.428(15) ?
S1B N5B . 1.64(2) ?
S1B C77B . 1.77(3) ?
S2B O3B . 1.433(15) ?
S2B O4B . 1.447(14) ?
S2B N5B . 1.85(3) ?
S2B C78B . 1.92(3) ?
F1B C77B . 1.330(15) ?
F2B C77B . 1.334(14) ?
F3B C77B . 1.329(15) ?
F4B C78B . 1.324(14) ?
F5B C78B . 1.327(14) ?
F6B C78B . 1.322(15) ?
Cl1 C81 . 1.741(5) ?
Cl2 C81 . 1.761(4) ?
C81 H81A . 0.990000 ?
C81 H81B . 0.990000 ?
Cl5 C83 . 1.748(5) ?
Cl6 C83 . 1.714(4) ?
C83 H83A . 0.990000 ?
C83 H83B . 0.990000 ?
Cl7 C84 . 1.724(5) ?
Cl8 C84 . 1.776(5) ?
C84 H84A . 0.990000 ?
C84 H84B . 0.990000 ?
S3 O6 . 1.412(3) ?
S3 O5 . 1.422(3) ?
S3 N6 . 1.579(7) ?
S3 N6A . 1.633(7) ?
S3 C79A . 1.719(16) ?
S3 C79 . 1.961(13) ?
O7 S4A . 1.445(3) ?
O7 S4 . 1.531(3) ?
S4 O8 . 1.405(7) ?
S4 N6 . 1.569(7) ?
S4 C80 . 1.816(7) ?
F7 C79 . 1.291(16) ?
F8 C79 . 1.308(16) ?
F9 C79 . 1.323(14) ?
F10 C80 . 1.330(10) ?
F11 C80 . 1.501(12) ?
F12 C80 . 1.341(8) ?
S4A O8A . 1.420(9) ?
S4A N6A . 1.582(7) ?
S4A C80A . 1.830(8) ?
F7A C79A . 1.334(14) ?
F8A C79A . 1.333(19) ?
F9A C79A . 1.331(18) ?
F10A C80A . 1.339(10) ?
F11A C80A . 1.541(13) ?
F12A C80A . 1.335(9) ?
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
C7 B1 C1 C2 3_656 . . . 150.3(3) ?
C12 B1 C1 C2 . . . . -27.8(4) ?
C7 B1 C1 C3 3_656 . . 3_656 -24.7(5) ?
C12 B1 C1 C3 . . . 3_656 157.2(3) ?
C3 C1 C2 C3 3_656 . . . -0.6(5) ?
B1 C1 C2 C3 . . . . -176.0(3) ?
C1 C2 C3 C1 . . . 3_656 0.6(5) ?
C1 C2 C3 C4 . . . . -178.2(3) ?
C2 C3 C4 C5 . . . . 157.9(3) ?
C1 C3 C4 C5 3_656 . . . -20.8(5) ?
C3 C4 C5 C6 . . . . 2.5(6) ?
C4 C5 C6 C11 . . . . -163.9(3) ?
C4 C5 C6 C7 . . . . 19.2(6) ?
C11 C6 C7 C8 . . . . -1.8(4) ?
C5 C6 C7 C8 . . . . 174.9(3) ?
C11 C6 C7 B1 . . . 3_656 177.3(3) ?
C5 C6 C7 B1 . . . 3_656 -6.0(5) ?
C6 C7 C8 C9 . . . . 3.3(4) ?
B1 C7 C8 C9 3_656 . . . -175.9(3) ?
C7 C8 C9 C10 . . . . -1.8(5) ?
C8 C9 C10 C11 . . . . -1.4(5) ?
C9 C10 C11 C6 . . . . 2.8(5) ?
C7 C6 C11 C10 . . . . -1.1(5) ?
C5 C6 C11 C10 . . . . -178.2(3) ?
C14 N2 C12 N1 . . . . -1.2(3) ?
C27 N2 C12 N1 . . . . 170.1(3) ?
C14 N2 C12 B1 . . . . 170.6(3) ?
C27 N2 C12 B1 . . . . -18.1(4) ?
C13 N1 C12 N2 . . . . 2.1(3) ?
C15 N1 C12 N2 . . . . -164.6(3) ?
C13 N1 C12 B1 . . . . -167.7(3) ?
C15 N1 C12 B1 . . . . 25.6(5) ?
C7 B1 C12 N2 3_656 . . . 119.1(3) ?
C1 B1 C12 N2 . . . . -62.7(3) ?
C7 B1 C12 N1 3_656 . . . -72.2(4) ?
C1 B1 C12 N1 . . . . 106.1(4) ?
C12 N1 C13 C14 . . . . -2.2(4) ?
C15 N1 C13 C14 . . . . 165.4(3) ?
N1 C13 C14 N2 . . . . 1.4(4) ?
C12 N2 C14 C13 . . . . -0.2(4) ?
C27 N2 C14 C13 . . . . -171.3(3) ?
C12 N1 C15 C16 . . . . -84.5(4) ?
C13 N1 C15 C16 . . . . 110.3(4) ?
C12 N1 C15 C20 . . . . 98.2(4) ?
C13 N1 C15 C20 . . . . -67.1(4) ?
C20 C15 C16 C17 . . . . -4.5(5) ?
N1 C15 C16 C17 . . . . 178.4(3) ?
C20 C15 C16 C24 . . . . 173.7(3) ?
N1 C15 C16 C24 . . . . -3.5(5) ?
C15 C16 C17 C18 . . . . 3.0(5) ?
C24 C16 C17 C18 . . . . -175.3(3) ?
C16 C17 C18 C19 . . . . -0.1(6) ?
C17 C18 C19 C20 . . . . -1.6(6) ?
C18 C19 C20 C15 . . . . 0.2(5) ?
C18 C19 C20 C21 . . . . 179.4(3) ?
C16 C15 C20 C19 . . . . 2.9(5) ?
N1 C15 C20 C19 . . . . -179.8(3) ?
C16 C15 C20 C21 . . . . -176.2(3) ?
N1 C15 C20 C21 . . . . 1.1(4) ?
C19 C20 C21 C23 . . . . -76.3(4) ?
C15 C20 C21 C23 . . . . 102.8(4) ?
C19 C20 C21 C22 . . . . 46.7(4) ?
C15 C20 C21 C22 . . . . -134.2(3) ?
C15 C16 C24 C26 . . . . -118.3(4) ?
C17 C16 C24 C26 . . . . 59.8(4) ?
C15 C16 C24 C25 . . . . 117.7(3) ?
C17 C16 C24 C25 . . . . -64.2(4) ?
C12 N2 C27 C32 . . . . -62.9(4) ?
C14 N2 C27 C32 . . . . 107.1(4) ?
C12 N2 C27 C28 . . . . 119.9(3) ?
C14 N2 C27 C28 . . . . -70.1(4) ?
C32 C27 C28 C29 . . . . 3.6(4) ?
N2 C27 C28 C29 . . . . -179.4(3) ?
C32 C27 C28 C36 . . . . -174.0(3) ?
N2 C27 C28 C36 . . . . 3.0(4) ?
C27 C28 C29 C30 . . . . -0.3(5) ?
C36 C28 C29 C30 . . . . 177.4(3) ?
C28 C29 C30 C31 . . . . -2.3(6) ?
C29 C30 C31 C32 . . . . 1.8(6) ?
C30 C31 C32 C27 . . . . 1.3(5) ?
C30 C31 C32 C33 . . . . -172.3(3) ?
C28 C27 C32 C31 . . . . -4.1(5) ?
N2 C27 C32 C31 . . . . 178.9(3) ?
C28 C27 C32 C33 . . . . 169.3(3) ?
N2 C27 C32 C33 . . . . -7.8(4) ?
C31 C32 C33 C35 . . . . -39.4(4) ?
C27 C32 C33 C35 . . . . 147.4(3) ?
C31 C32 C33 C34 . . . . 85.1(4) ?
C27 C32 C33 C34 . . . . -88.1(4) ?
C29 C28 C36 C38 . . . . 45.9(4) ?
C27 C28 C36 C38 . . . . -136.6(3) ?
C29 C28 C36 C37 . . . . -76.4(4) ?
C27 C28 C36 C37 . . . . 101.1(3) ?
C49 B2 C39 C40 3_766 . . . 157.0(3) ?
C50 B2 C39 C40 . . . . -22.5(4) ?
C49 B2 C39 C44 3_766 . . . -22.5(5) ?
C50 B2 C39 C44 . . . . 158.1(3) ?
C44 C39 C40 C41 . . . . 2.7(4) ?
B2 C39 C40 C41 . . . . -176.8(3) ?
C39 C40 C41 C42 . . . . -2.0(5) ?
C40 C41 C42 C43 . . . . -0.5(5) ?
C41 C42 C43 C44 . . . . 2.3(5) ?
C42 C43 C44 C39 . . . . -1.5(5) ?
C42 C43 C44 C45 . . . . -178.5(3) ?
C40 C39 C44 C43 . . . . -0.9(4) ?
B2 C39 C44 C43 . . . . 178.5(3) ?
C40 C39 C44 C45 . . . . 175.7(3) ?
B2 C39 C44 C45 . . . . -4.9(5) ?
C43 C44 C45 C46 . . . . -164.7(3) ?
C39 C44 C45 C46 . . . . 18.5(6) ?
C44 C45 C46 C47 . . . . 2.6(6) ?
C45 C46 C47 C48 . . . . 157.9(3) ?
C45 C46 C47 C49 . . . 3_766 -21.3(5) ?
C49 C47 C48 C49 3_766 . . . 0.1(5) ?
C46 C47 C48 C49 . . . . -179.1(3) ?
C47 C48 C49 C47 . . . 3_766 -0.1(4) ?
C47 C48 C49 B2 . . . 3_766 -175.2(3) ?
C51 N3 C50 N4 . . . . 1.6(3) ?
C53 N3 C50 N4 . . . . -169.2(3) ?
C51 N3 C50 B2 . . . . -171.5(3) ?
C53 N3 C50 B2 . . . . 17.7(4) ?
C52 N4 C50 N3 . . . . -2.0(3) ?
C65 N4 C50 N3 . . . . 166.0(3) ?
C52 N4 C50 B2 . . . . 169.3(3) ?
C65 N4 C50 B2 . . . . -22.6(5) ?
C39 B2 C50 N3 . . . . -116.8(3) ?
C49 B2 C50 N3 3_766 . . . 63.7(3) ?
C39 B2 C50 N4 . . . . 72.7(4) ?
C49 B2 C50 N4 3_766 . . . -106.8(4) ?
C50 N3 C51 C52 . . . . -0.5(4) ?
C53 N3 C51 C52 . . . . 170.1(3) ?
N3 C51 C52 N4 . . . . -0.8(4) ?
C50 N4 C52 C51 . . . . 1.8(4) ?
C65 N4 C52 C51 . . . . -167.1(3) ?
C50 N3 C53 C54 . . . . -118.1(3) ?
C51 N3 C53 C54 . . . . 72.5(4) ?
C50 N3 C53 C58 . . . . 64.5(4) ?
C51 N3 C53 C58 . . . . -104.8(3) ?
C58 C53 C54 C55 . . . . -4.0(4) ?
N3 C53 C54 C55 . . . . 178.8(3) ?
C58 C53 C54 C62 . . . . 173.4(3) ?
N3 C53 C54 C62 . . . . -3.8(4) ?
C53 C54 C55 C56 . . . . 0.2(5) ?
C62 C54 C55 C56 . . . . -177.3(3) ?
C54 C55 C56 C57 . . . . 2.8(5) ?
C55 C56 C57 C58 . . . . -2.2(6) ?
C56 C57 C58 C53 . . . . -1.4(5) ?
C56 C57 C58 C59 . . . . 172.0(3) ?
C54 C53 C58 C57 . . . . 4.7(5) ?
N3 C53 C58 C57 . . . . -178.1(3) ?
C54 C53 C58 C59 . . . . -168.6(3) ?
N3 C53 C58 C59 . . . . 8.6(4) ?
C57 C58 C59 C61 . . . . 38.3(4) ?
C53 C58 C59 C61 . . . . -148.6(3) ?
C57 C58 C59 C60 . . . . -85.9(4) ?
C53 C58 C59 C60 . . . . 87.2(4) ?
C55 C54 C62 C63 . . . . -45.6(4) ?
C53 C54 C62 C63 . . . . 137.1(3) ?
C55 C54 C62 C64 . . . . 77.1(4) ?
C53 C54 C62 C64 . . . . -100.2(3) ?
C50 N4 C65 C66 . . . . 83.5(4) ?
C52 N4 C65 C66 . . . . -109.8(3) ?
C50 N4 C65 C70 . . . . -98.2(4) ?
C52 N4 C65 C70 . . . . 68.5(4) ?
C70 C65 C66 C67 . . . . 5.6(5) ?
N4 C65 C66 C67 . . . . -176.1(3) ?
C70 C65 C66 C74 . . . . -172.1(3) ?
N4 C65 C66 C74 . . . . 6.1(5) ?
C65 C66 C67 C68 . . . . -1.9(5) ?
C74 C66 C67 C68 . . . . 176.0(3) ?
C66 C67 C68 C69 . . . . -1.9(6) ?
C67 C68 C69 C70 . . . . 2.3(6) ?
C68 C69 C70 C65 . . . . 1.2(5) ?
C68 C69 C70 C71 . . . . -176.7(3) ?
C66 C65 C70 C69 . . . . -5.3(5) ?
N4 C65 C70 C69 . . . . 176.4(3) ?
C66 C65 C70 C71 . . . . 172.5(3) ?
N4 C65 C70 C71 . . . . -5.8(4) ?
C69 C70 C71 C72 . . . . -49.3(4) ?
C65 C70 C71 C72 . . . . 133.0(3) ?
C69 C70 C71 C73 . . . . 73.4(4) ?
C65 C70 C71 C73 . . . . -104.3(4) ?
C65 C66 C74 C76 . . . . -119.8(3) ?
C67 C66 C74 C76 . . . . 62.5(4) ?
C65 C66 C74 C75 . . . . 116.1(4) ?
C67 C66 C74 C75 . . . . -61.6(4) ?
O4 S2 N5 S1 . . . . 25.5(6) ?
O3 S2 N5 S1 . . . . 161.4(6) ?
C78 S2 N5 S1 . . . . -86.8(5) ?
O2 S1 N5 S2 . . . . 137.2(5) ?
O1 S1 N5 S2 . . . . -1.8(7) ?
C77 S1 N5 S2 . . . . -113.5(4) ?
O2 S1 C77 F1 . . . . 177.3(5) ?
O1 S1 C77 F1 . . . . -56.5(7) ?
N5 S1 C77 F1 . . . . 63.5(5) ?
O2 S1 C77 F2 . . . . -62.9(5) ?
O1 S1 C77 F2 . . . . 63.2(7) ?
N5 S1 C77 F2 . . . . -176.8(4) ?
O2 S1 C77 F3 . . . . 56.3(7) ?
O1 S1 C77 F3 . . . . -177.5(8) ?
N5 S1 C77 F3 . . . . -57.5(7) ?
O4 S2 C78 F4 . . . . -59.1(7) ?
O3 S2 C78 F4 . . . . 179.8(7) ?
N5 S2 C78 F4 . . . . 64.4(6) ?
O4 S2 C78 F5 . . . . 64.0(7) ?
O3 S2 C78 F5 . . . . -57.1(8) ?
N5 S2 C78 F5 . . . . -172.5(6) ?
O4 S2 C78 F6 . . . . -177.7(6) ?
O3 S2 C78 F6 . . . . 61.1(7) ?
N5 S2 C78 F6 . . . . -54.3(6) ?
O1A S1A N5A S2A . . . . 25.(4) ?
O2A S1A N5A S2A . . . . -117.(2) ?
C77A S1A N5A S2A . . . . 131.9(16) ?
O4A S2A N5A S1A . . . . 43.(3) ?
O3A S2A N5A S1A . . . . 157.(2) ?
C78A S2A N5A S1A . . . . -106.(2) ?
O1A S1A C77A F2A . . . . -65.(3) ?
O2A S1A C77A F2A . . . . 60.(2) ?
N5A S1A C77A F2A . . . . 177.7(18) ?
O1A S1A C77A F1A . . . . 55.(3) ?
O2A S1A C77A F1A . . . . -180.(2) ?
N5A S1A C77A F1A . . . . -62.(2) ?
O1A S1A C77A F3A . . . . 178.(4) ?
O2A S1A C77A F3A . . . . -57.(3) ?
N5A S1A C77A F3A . . . . 61.(3) ?
O4A S2A C78A F4A . . . . -43.(4) ?
O3A S2A C78A F4A . . . . -170.(3) ?
N5A S2A C78A F4A . . . . 111.(3) ?
O4A S2A C78A F5A . . . . 62.(3) ?
O3A S2A C78A F5A . . . . -65.(3) ?
N5A S2A C78A F5A . . . . -144.(3) ?
O4A S2A C78A F6A . . . . 180.(3) ?
O3A S2A C78A F6A . . . . 53.(3) ?
N5A S2A C78A F6A . . . . -26.(4) ?
O1B S1B N5B S2B . . . . -27.7(15) ?
O2B S1B N5B S2B . . . . -170.0(15) ?
C77B S1B N5B S2B . . . . 85.8(12) ?
O3B S2B N5B S1B . . . . 24.(4) ?
O4B S2B N5B S1B . . . . -146.(2) ?
C78B S2B N5B S1B . . . . 97.4(13) ?
O1B S1B C77B F3B . . . . -53.(3) ?
O2B S1B C77B F3B . . . . 78.(3) ?
N5B S1B C77B F3B . . . . -173.(3) ?
O1B S1B C77B F1B . . . . 60.(2) ?
O2B S1B C77B F1B . . . . -169.(2) ?
N5B S1B C77B F1B . . . . -60.(2) ?
O1B S1B C77B F2B . . . . -176.(2) ?
O2B S1B C77B F2B . . . . -45.(3) ?
N5B S1B C77B F2B . . . . 64.(2) ?
O8 S4 N6 S3 . . . . -147.2(5) ?
O7 S4 N6 S3 . . . . -2.6(7) ?
C80 S4 N6 S3 . . . . 102.3(5) ?
O6 S3 N6 S4 . . . . -17.8(7) ?
O5 S3 N6 S4 . . . . -164.1(4) ?
C79 S3 N6 S4 . . . . 94.2(6) ?
O8 S4 C80 F10 . . . . -177.8(6) ?
O7 S4 C80 F10 . . . . 60.6(6) ?
N6 S4 C80 F10 . . . . -63.3(6) ?
O8 S4 C80 F12 . . . . 61.6(6) ?
O7 S4 C80 F12 . . . . -60.0(5) ?
N6 S4 C80 F12 . . . . 176.2(5) ?
O8 S4 C80 F11 . . . . -36.3(6) ?
O7 S4 C80 F11 . . . . -157.9(5) ?
N6 S4 C80 F11 . . . . 78.2(6) ?
O8A S4A N6A S3 . . . . 96.4(7) ?
O7 S4A N6A S3 . . . . -46.6(7) ?
C80A S4A N6A S3 . . . . -155.2(6) ?
O6 S3 N6A S4A . . . . -24.4(7) ?
O5 S3 N6A S4A . . . . -152.5(5) ?
C79A S3 N6A S4A . . . . 87.5(9) ?
O6 S3 C79A F9A . . . . 177.6(7) ?
O5 S3 C79A F9A . . . . -52.3(9) ?
N6A S3 C79A F9A . . . . 67.7(9) ?
O6 S3 C79A F8A . . . . 57.1(12) ?
O5 S3 C79A F8A . . . . -172.8(10) ?
N6A S3 C79A F8A . . . . -52.8(13) ?
O6 S3 C79A F7A . . . . -64.4(13) ?
O5 S3 C79A F7A . . . . 65.7(14) ?
N6A S3 C79A F7A . . . . -174.3(11) ?
O8A S4A C80A F12A . . . . -64.1(6) ?
O7 S4A C80A F12A . . . . 69.4(5) ?
N6A S4A C80A F12A . . . . 179.6(6) ?
O8A S4A C80A F10A . . . . 179.1(6) ?
O7 S4A C80A F10A . . . . -47.4(6) ?
N6A S4A C80A F10A . . . . 62.8(6) ?
O8A S4A C80A F11A . . . . 55.9(7) ?
O7 S4A C80A F11A . . . . -170.6(5) ?
N6A S4A C80A F11A . . . . -60.4(6) ?
