#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:40:04 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180150 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104729.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_7104729
loop_
_publ_author_name
'Jiang, Chunfang'
'Blacque, Olivier'
'Berke, Heinz'
_publ_section_title
;
 Metal-free hydrogen activation and hydrogenation of imines by
 1,8-bis(dipentafluorophenylboryl)naphthalene.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5518
_journal_page_last               5520
_journal_paper_doi               10.1039/b909620e
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         '4(C60 H28 B2 F20 N2), C6 H14, 3(C H Cl3)'
_chemical_formula_sum            'C249 H129 B8 Cl9 F80 N8'
_chemical_formula_weight         5158.14
_chemical_name_common
bis(dipentafluorophenylboryl)-naphthalene-dibenzophenoneimine
_chemical_name_systematic
;
bis(dipentafluorophenylboryl)-naphthalene-dibenzophenoneimine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.977(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.6245(2)
_cell_length_b                   24.8943(3)
_cell_length_c                   22.7758(3)
_cell_measurement_reflns_used    34641
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.8164
_cell_measurement_theta_min      2.2973
_cell_volume                     10990.6(2)
_computing_cell_refinement
' CrysAlisPro Software, Oxford Diffraction Ltd., Version 1.171.32'
_computing_data_collection
' CrysAlisPro Software, Oxford Diffraction Ltd., Version 1.171.32'
_computing_data_reduction
' CrysAlisPro Software, Oxford Diffraction Ltd., Version 1.171.32'
_computing_molecular_graphics
; ORTEP-3 for Windows, Version 2.01.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX -- An integrated system of Windows programs for the solution,
refinment and analysis of single crystal X-ray diffraction data,
Version 1.80.00.
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
SHELXL97. Program for crystal structure refinement.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
PLATON for Windows, Version 1.12.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
;
_computing_structure_refinement
; SHELXL97. Program for crystal structure refinement.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_solution
; SHELXS97. Program for Crystal Structure solution.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
; Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            113766
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis Software system, Oxford Diffraction Ltd.,
Version 1.171.32.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.447
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1599
_refine_ls_number_reflns         20853
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1255P)²+4.4426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2138
_reflns_number_gt                13444
_reflns_number_total             20853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909620e.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7104729
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25775(16) 0.53148(12) 0.30981(14) 0.0223(7) Uani 1 1 d . . .
C2 C 0.30052(17) 0.56182(14) 0.35084(16) 0.0302(8) Uani 1 1 d . . .
H2 H 0.3251 0.5444 0.3836 0.036 Uiso 1 1 calc R . .
C3 C 0.3090(2) 0.61791(15) 0.34587(18) 0.0419(10) Uani 1 1 d . . .
H3 H 0.3428 0.6361 0.3716 0.050 Uiso 1 1 calc R . .
C4 C 0.2669(2) 0.64464(15) 0.30290(19) 0.0461(10) Uani 1 1 d . . .
H4 H 0.2668 0.6820 0.3028 0.055 Uiso 1 1 calc R . .
C5 C 0.2229(2) 0.61624(13) 0.25793(16) 0.0348(9) Uani 1 1 d . . .
C6 C 0.22674(16) 0.55872(12) 0.25630(14) 0.0235(7) Uani 1 1 d . . .
C7 C 0.1758(2) 0.64387(15) 0.21573(19) 0.0442(10) Uani 1 1 d . . .
H7 H 0.1724 0.6811 0.2180 0.053 Uiso 1 1 calc R . .
C8 C 0.1351(2) 0.61701(15) 0.17169(18) 0.0419(10) Uani 1 1 d . . .
H8 H 0.0984 0.6341 0.1483 0.050 Uiso 1 1 calc R . .
C9 C 0.14979(18) 0.56230(14) 0.16224(16) 0.0312(8) Uani 1 1 d . . .
H9 H 0.1258 0.5451 0.1290 0.037 Uiso 1 1 calc R . .
C10 C 0.19828(16) 0.53310(12) 0.20027(14) 0.0236(7) Uani 1 1 d . . .
C11 C 0.22291(15) 0.48792(13) 0.40679(14) 0.0222(7) Uani 1 1 d . . .
C12 C 0.25551(17) 0.46055(13) 0.45618(14) 0.0266(8) Uani 1 1 d . . .
C13 C 0.2512(2) 0.47455(16) 0.51418(16) 0.0394(9) Uani 1 1 d . . .
C14 C 0.2126(2) 0.51902(18) 0.52505(17) 0.0478(11) Uani 1 1 d . . .
C15 C 0.1796(2) 0.54739(15) 0.47807(17) 0.0404(9) Uani 1 1 d . . .
C16 C 0.18506(17) 0.53219(14) 0.42073(15) 0.0281(8) Uani 1 1 d . . .
C17 C 0.26691(15) 0.41788(12) 0.32798(13) 0.0188(7) Uani 1 1 d . . .
C18 C 0.33869(16) 0.41452(13) 0.33873(15) 0.0270(8) Uani 1 1 d . . .
C19 C 0.37552(17) 0.36749(15) 0.33980(18) 0.0376(9) Uani 1 1 d . . .
C20 C 0.34098(18) 0.31916(14) 0.32984(16) 0.0323(8) Uani 1 1 d . . .
C21 C 0.27078(17) 0.31974(13) 0.31866(14) 0.0254(7) Uani 1 1 d . . .
C22 C 0.23598(15) 0.36831(12) 0.31704(13) 0.0195(7) Uani 1 1 d . . .
C23 C 0.08877(15) 0.46387(12) 0.31475(14) 0.0214(7) Uani 1 1 d . . .
C24 C 0.02933(16) 0.47666(14) 0.26857(14) 0.0267(8) Uani 1 1 d . . .
C25 C -0.02161(18) 0.43934(17) 0.25175(17) 0.0403(9) Uani 1 1 d . . .
H25 H -0.0196 0.4060 0.2703 0.048 Uiso 1 1 calc R . .
C26 C -0.0762(2) 0.4515(2) 0.20692(19) 0.0551(12) Uani 1 1 d . . .
H26 H -0.1098 0.4259 0.1944 0.066 Uiso 1 1 calc R . .
C27 C -0.0802(2) 0.5015(2) 0.18142(18) 0.0590(14) Uani 1 1 d . . .
H27 H -0.1171 0.5100 0.1521 0.071 Uiso 1 1 calc R . .
C28 C -0.0303(2) 0.53875(19) 0.19881(19) 0.0504(11) Uani 1 1 d . . .
H28 H -0.0334 0.5726 0.1812 0.060 Uiso 1 1 calc R . .
C29 C 0.02501(19) 0.52689(15) 0.24223(16) 0.0360(9) Uani 1 1 d . . .
H29 H 0.0590 0.5525 0.2537 0.043 Uiso 1 1 calc R . .
C30 C 0.07257(15) 0.44505(13) 0.37275(14) 0.0241(7) Uani 1 1 d . . .
C31 C 0.10934(16) 0.40659(13) 0.40849(14) 0.0257(7) Uani 1 1 d . . .
H31 H 0.1482 0.3910 0.3969 0.031 Uiso 1 1 calc R . .
C32 C 0.08854(19) 0.39109(15) 0.46156(16) 0.0368(9) Uani 1 1 d . . .
H32 H 0.1135 0.3651 0.4852 0.044 Uiso 1 1 calc R . .
C33 C 0.0310(2) 0.41398(18) 0.47946(17) 0.0456(10) Uani 1 1 d . . .
H33 H 0.0173 0.4036 0.5150 0.055 Uiso 1 1 calc R . .
C34 C -0.00558(19) 0.45209(18) 0.44444(17) 0.0457(10) Uani 1 1 d . . .
H34 H -0.0441 0.4678 0.4565 0.055 Uiso 1 1 calc R . .
C35 C 0.01424(17) 0.46751(16) 0.39119(16) 0.0356(9) Uani 1 1 d . . .
H35 H -0.0115 0.4930 0.3675 0.043 Uiso 1 1 calc R . .
C36 C 0.21356(16) 0.42207(12) 0.17429(13) 0.0197(7) Uani 1 1 d . . .
C37 C 0.14369(16) 0.40927(13) 0.16338(14) 0.0241(7) Uani 1 1 d . . .
C38 C 0.11816(16) 0.35778(14) 0.16174(16) 0.0314(8) Uani 1 1 d . . .
C39 C 0.16289(17) 0.31502(13) 0.17076(16) 0.0299(8) Uani 1 1 d . . .
C40 C 0.23239(16) 0.32493(13) 0.18103(14) 0.0246(7) Uani 1 1 d . . .
C41 C 0.25596(15) 0.37714(12) 0.18309(13) 0.0204(7) Uani 1 1 d . . .
C42 C 0.23478(16) 0.50236(13) 0.09754(14) 0.0257(7) Uani 1 1 d . . .
C43 C 0.20977(17) 0.47166(14) 0.04779(15) 0.0287(8) Uani 1 1 d . . .
C44 C 0.20846(18) 0.48844(16) -0.01018(16) 0.0373(9) Uani 1 1 d . . .
C45 C 0.2315(2) 0.53857(17) -0.02110(17) 0.0436(10) Uani 1 1 d . . .
C46 C 0.2571(2) 0.57101(15) 0.02606(19) 0.0424(10) Uani 1 1 d . . .
C47 C 0.25784(18) 0.55257(14) 0.08321(16) 0.0314(8) Uani 1 1 d . . .
C48 C 0.37757(16) 0.49389(13) 0.18405(15) 0.0269(8) Uani 1 1 d . . .
C49 C 0.43675(17) 0.50790(15) 0.22895(16) 0.0338(9) Uani 1 1 d . . .
C50 C 0.43208(19) 0.54709(15) 0.27171(16) 0.0380(9) Uani 1 1 d . . .
H50 H 0.3909 0.5656 0.2715 0.046 Uiso 1 1 calc R . .
C51 C 0.4882(2) 0.55871(19) 0.31445(18) 0.0499(11) Uani 1 1 d . . .
H51 H 0.4844 0.5847 0.3431 0.060 Uiso 1 1 calc R . .
C52 C 0.5481(2) 0.5327(2) 0.3148(2) 0.0655(14) Uani 1 1 d . . .
H52 H 0.5856 0.5407 0.3438 0.079 Uiso 1 1 calc R . .
C53 C 0.5547(2) 0.4940(3) 0.2720(2) 0.0735(16) Uani 1 1 d . . .
H53 H 0.5965 0.4762 0.2727 0.088 Uiso 1 1 calc R . .
C54 C 0.4999(2) 0.4816(2) 0.2289(2) 0.0573(12) Uani 1 1 d . . .
H54 H 0.5047 0.4561 0.1999 0.069 Uiso 1 1 calc R . .
C55 C 0.38939(15) 0.48886(14) 0.12165(15) 0.0288(8) Uani 1 1 d . . .
C56 C 0.36711(17) 0.44586(15) 0.08498(16) 0.0340(9) Uani 1 1 d . . .
H56 H 0.3452 0.4169 0.0998 0.041 Uiso 1 1 calc R . .
C57 C 0.37739(19) 0.44605(18) 0.02659(18) 0.0469(11) Uani 1 1 d . . .
H57 H 0.3630 0.4169 0.0022 0.056 Uiso 1 1 calc R . .
C58 C 0.40892(19) 0.4892(2) 0.00406(18) 0.0524(12) Uani 1 1 d . . .
H58 H 0.4145 0.4896 -0.0358 0.063 Uiso 1 1 calc R . .
C59 C 0.4323(2) 0.53184(19) 0.04039(19) 0.0524(11) Uani 1 1 d . . .
H59 H 0.4542 0.5607 0.0252 0.063 Uiso 1 1 calc R . .
C60 C 0.42320(18) 0.53158(17) 0.09916(17) 0.0429(10) Uani 1 1 d . . .
H60 H 0.4397 0.5600 0.1239 0.052 Uiso 1 1 calc R . .
B1 B 0.22746(17) 0.47508(14) 0.33612(15) 0.0195(8) Uani 1 1 d . . .
B2 B 0.23887(18) 0.48443(14) 0.16834(16) 0.0211(8) Uani 1 1 d . . .
N1 N 0.15012(12) 0.47151(10) 0.30171(11) 0.0200(6) Uani 1 1 d . . .
H1 H 0.1488 0.4759 0.2641 0.024 Uiso 1 1 calc R . .
N2 N 0.31733(13) 0.48945(10) 0.20013(11) 0.0217(6) Uani 1 1 d . . .
H2A H 0.3203 0.4891 0.2382 0.026 Uiso 1 1 calc R . .
F1 F 0.29318(10) 0.41618(8) 0.45070(8) 0.0366(5) Uani 1 1 d . . .
F2 F 0.28487(14) 0.44620(10) 0.55975(9) 0.0576(7) Uani 1 1 d . . .
F3 F 0.20771(18) 0.53265(13) 0.58104(10) 0.0875(11) Uani 1 1 d . . .
F4 F 0.14112(15) 0.59057(10) 0.48799(11) 0.0651(8) Uani 1 1 d . . .
F5 F 0.14935(10) 0.56227(8) 0.37701(8) 0.0356(5) Uani 1 1 d . . .
F6 F 0.37612(10) 0.45955(8) 0.35170(11) 0.0469(6) Uani 1 1 d . . .
F7 F 0.44479(10) 0.36773(10) 0.35086(14) 0.0675(8) Uani 1 1 d . . .
F8 F 0.37614(11) 0.27305(8) 0.33037(11) 0.0502(6) Uani 1 1 d . . .
F9 F 0.23618(10) 0.27346(7) 0.30807(9) 0.0349(5) Uani 1 1 d . . .
F10 F 0.16658(9) 0.36361(7) 0.30276(8) 0.0287(4) Uani 1 1 d . . .
F11 F 0.09707(9) 0.44906(8) 0.15095(10) 0.0368(5) Uani 1 1 d . . .
F12 F 0.04978(10) 0.34880(9) 0.15057(12) 0.0568(7) Uani 1 1 d . . .
F13 F 0.13910(11) 0.26465(8) 0.17040(11) 0.0493(6) Uani 1 1 d . . .
F14 F 0.27690(9) 0.28383(7) 0.19012(9) 0.0324(5) Uani 1 1 d . . .
F15 F 0.32531(9) 0.38222(7) 0.19496(9) 0.0311(5) Uani 1 1 d . . .
F16 F 0.18776(11) 0.42087(8) 0.05324(8) 0.0402(5) Uani 1 1 d . . .
F17 F 0.18663(12) 0.45506(10) -0.05533(9) 0.0530(6) Uani 1 1 d . . .
F18 F 0.23131(15) 0.55554(12) -0.07695(10) 0.0703(8) Uani 1 1 d . . .
F19 F 0.28283(14) 0.61971(9) 0.01657(11) 0.0619(7) Uani 1 1 d . . .
F20 F 0.28673(11) 0.58593(8) 0.12737(9) 0.0405(5) Uani 1 1 d . . .
C61 C 0.21638(16) 0.72235(12) 0.68835(15) 0.0244(7) Uani 1 1 d . . .
C62 C 0.17380(18) 0.69336(14) 0.64511(16) 0.0334(8) Uani 1 1 d . . .
H62 H 0.1538 0.7114 0.6110 0.040 Uiso 1 1 calc R . .
C63 C 0.1593(2) 0.63850(15) 0.65003(19) 0.0441(10) Uani 1 1 d . . .
H63 H 0.1259 0.6217 0.6227 0.053 Uiso 1 1 calc R . .
C64 C 0.1956(2) 0.61046(15) 0.6960(2) 0.0473(11) Uani 1 1 d . . .
H64 H 0.1930 0.5732 0.6964 0.057 Uiso 1 1 calc R . .
C65 C 0.23682(19) 0.63737(14) 0.74279(16) 0.0348(9) Uani 1 1 d . . .
C66 C 0.23926(16) 0.69465(13) 0.74416(14) 0.0251(7) Uani 1 1 d . . .
C67 C 0.2768(2) 0.60771(15) 0.7893(2) 0.0481(11) Uani 1 1 d . . .
H67 H 0.2774 0.5704 0.7874 0.058 Uiso 1 1 calc R . .
C68 C 0.3141(2) 0.63290(15) 0.83635(18) 0.0427(10) Uani 1 1 d . . .
H68 H 0.3459 0.6142 0.8634 0.051 Uiso 1 1 calc R . .
C69 C 0.30326(17) 0.68815(14) 0.84309(16) 0.0308(8) Uani 1 1 d . . .
H69 H 0.3239 0.7044 0.8781 0.037 Uiso 1 1 calc R . .
C70 C 0.26385(16) 0.71985(13) 0.80101(15) 0.0242(7) Uani 1 1 d . . .
C71 C 0.26163(16) 0.76330(13) 0.59324(14) 0.0255(7) Uani 1 1 d . . .
C72 C 0.2957(2) 0.71714(15) 0.57903(16) 0.0399(9) Uani 1 1 d . . .
C73 C 0.3036(3) 0.7031(2) 0.5219(2) 0.0680(15) Uani 1 1 d . . .
C74 C 0.2761(3) 0.7349(2) 0.47518(19) 0.0727(16) Uani 1 1 d . . .
C75 C 0.2406(2) 0.78050(18) 0.48605(17) 0.0471(11) Uani 1 1 d . . .
C76 C 0.23548(17) 0.79342(14) 0.54397(15) 0.0304(8) Uani 1 1 d . . .
C77 C 0.21929(15) 0.83489(12) 0.66917(13) 0.0193(7) Uani 1 1 d . . .
C78 C 0.14853(16) 0.84188(13) 0.65306(14) 0.0248(7) Uani 1 1 d . . .
C79 C 0.11548(18) 0.89075(15) 0.64729(15) 0.0329(9) Uani 1 1 d . . .
C80 C 0.1538(2) 0.93692(14) 0.65730(15) 0.0353(9) Uani 1 1 d . . .
C81 C 0.22338(19) 0.93324(13) 0.67346(15) 0.0313(8) Uani 1 1 d . . .
C82 C 0.25425(16) 0.88303(13) 0.68006(14) 0.0232(7) Uani 1 1 d . . .
C83 C 0.39409(16) 0.77629(13) 0.69231(15) 0.0258(7) Uani 1 1 d . . .
C84 C 0.44884(17) 0.75966(16) 0.74162(16) 0.0353(9) Uani 1 1 d . . .
C85 C 0.4428(2) 0.71176(18) 0.77086(18) 0.0492(11) Uani 1 1 d . . .
H85 H 0.4040 0.6903 0.7605 0.059 Uiso 1 1 calc R . .
C86 C 0.4952(3) 0.6957(2) 0.8160(2) 0.0731(16) Uani 1 1 d . . .
H86 H 0.4919 0.6630 0.8351 0.088 Uiso 1 1 calc R . .
C87 C 0.5512(2) 0.7277(3) 0.8322(2) 0.084(2) Uani 1 1 d . . .
H87 H 0.5856 0.7170 0.8627 0.101 Uiso 1 1 calc R . .
C88 C 0.5570(2) 0.7757(3) 0.8034(2) 0.0753(17) Uani 1 1 d . . .
H88 H 0.5951 0.7975 0.8151 0.090 Uiso 1 1 calc R . .
C89 C 0.50675(19) 0.7918(2) 0.75743(18) 0.0528(12) Uani 1 1 d . . .
H89 H 0.5116 0.8237 0.7373 0.063 Uiso 1 1 calc R . .
C90 C 0.41683(16) 0.79059(14) 0.63553(15) 0.0275(8) Uani 1 1 d . . .
C91 C 0.38787(18) 0.83154(15) 0.59821(15) 0.0326(8) Uani 1 1 d . . .
H91 H 0.3519 0.8520 0.6087 0.039 Uiso 1 1 calc R . .
C92 C 0.4123(2) 0.84196(16) 0.54572(17) 0.0414(10) Uani 1 1 d . . .
H92 H 0.3923 0.8691 0.5208 0.050 Uiso 1 1 calc R . .
C93 C 0.4661(2) 0.81241(18) 0.53001(18) 0.0496(11) Uani 1 1 d . . .
H93 H 0.4825 0.8197 0.4947 0.060 Uiso 1 1 calc R . .
C94 C 0.4954(2) 0.77197(18) 0.56705(18) 0.0485(11) Uani 1 1 d . . .
H94 H 0.5314 0.7516 0.5565 0.058 Uiso 1 1 calc R . .
C95 C 0.47168(18) 0.76181(16) 0.61920(17) 0.0387(9) Uani 1 1 d . . .
H95 H 0.4926 0.7351 0.6443 0.046 Uiso 1 1 calc R . .
C96 C 0.26853(15) 0.83242(12) 0.82384(13) 0.0192(7) Uani 1 1 d . . .
C97 C 0.33945(16) 0.83688(13) 0.84145(14) 0.0252(7) Uani 1 1 d . . .
C98 C 0.37544(16) 0.88501(15) 0.84511(15) 0.0313(8) Uani 1 1 d . . .
C99 C 0.34003(17) 0.93209(13) 0.83190(15) 0.0293(8) Uani 1 1 d . . .
C100 C 0.27013(17) 0.93028(13) 0.81477(14) 0.0247(7) Uani 1 1 d . . .
C101 C 0.23692(15) 0.88136(12) 0.81008(13) 0.0194(7) Uani 1 1 d . . .
C102 C 0.21940(16) 0.75907(13) 0.89698(14) 0.0250(7) Uani 1 1 d . . .
C103 C 0.17874(17) 0.71504(14) 0.90725(15) 0.0308(8) Uani 1 1 d . . .
C104 C 0.16738(19) 0.69961(15) 0.96304(18) 0.0397(9) Uani 1 1 d . . .
C105 C 0.1979(2) 0.72748(18) 1.01232(16) 0.0433(10) Uani 1 1 d . . .
C106 C 0.23851(19) 0.77043(16) 1.00479(16) 0.0372(9) Uani 1 1 d . . .
C107 C 0.24812(16) 0.78533(14) 0.94855(15) 0.0282(8) Uani 1 1 d . . .
C108 C 0.09033(15) 0.78372(12) 0.79940(14) 0.0205(7) Uani 1 1 d . . .
C109 C 0.07040(15) 0.80257(13) 0.85591(14) 0.0234(7) Uani 1 1 d . . .
C110 C 0.00992(17) 0.78104(15) 0.87163(16) 0.0339(8) Uani 1 1 d . . .
H110 H -0.0151 0.7557 0.8471 0.041 Uiso 1 1 calc R . .
C111 C -0.01287(19) 0.79702(17) 0.92309(17) 0.0443(10) Uani 1 1 d . . .
H111 H -0.0530 0.7823 0.9334 0.053 Uiso 1 1 calc R . .
C112 C 0.0238(2) 0.83487(17) 0.95944(17) 0.0441(10) Uani 1 1 d . . .
H112 H 0.0081 0.8459 0.9940 0.053 Uiso 1 1 calc R . .
C113 C 0.08365(18) 0.85647(15) 0.94459(15) 0.0317(8) Uani 1 1 d . . .
H113 H 0.1084 0.8819 0.9692 0.038 Uiso 1 1 calc R . .
C114 C 0.10651(16) 0.84030(13) 0.89335(14) 0.0253(7) Uani 1 1 d . . .
H114 H 0.1469 0.8549 0.8836 0.030 Uiso 1 1 calc R . .
C115 C 0.03388(16) 0.76979(14) 0.75022(15) 0.0269(8) Uani 1 1 d . . .
C116 C 0.03724(18) 0.72186(14) 0.71941(16) 0.0348(9) Uani 1 1 d . . .
H116 H 0.0746 0.6989 0.7294 0.042 Uiso 1 1 calc R . .
C117 C -0.0149(2) 0.70862(18) 0.67404(17) 0.0481(11) Uani 1 1 d . . .
H117 H -0.0127 0.6766 0.6534 0.058 Uiso 1 1 calc R . .
C118 C -0.0705(2) 0.7426(2) 0.65904(19) 0.0583(13) Uani 1 1 d . . .
H118 H -0.1057 0.7334 0.6285 0.070 Uiso 1 1 calc R . .
C119 C -0.0740(2) 0.7899(2) 0.6891(2) 0.0565(12) Uani 1 1 d . . .
H119 H -0.1113 0.8129 0.6785 0.068 Uiso 1 1 calc R . .
C120 C -0.02220(18) 0.80378(17) 0.73527(17) 0.0413(10) Uani 1 1 d . . .
H120 H -0.0250 0.8356 0.7561 0.050 Uiso 1 1 calc R . .
B3 B 0.25496(17) 0.77599(14) 0.66354(16) 0.0204(8) Uani 1 1 d . . .
B4 B 0.22891(18) 0.77410(14) 0.82764(16) 0.0198(8) Uani 1 1 d . . .
N3 N 0.33066(12) 0.77472(10) 0.70185(11) 0.0211(6) Uani 1 1 d . . .
H3A H 0.3287 0.7723 0.7392 0.025 Uiso 1 1 calc R . .
N4 N 0.15326(12) 0.77720(10) 0.78943(11) 0.0195(6) Uani 1 1 d . . .
H4A H 0.1546 0.7735 0.7521 0.023 Uiso 1 1 calc R . .
F21 F 0.32562(12) 0.68426(9) 0.62290(10) 0.0501(6) Uani 1 1 d . . .
F22 F 0.3391(2) 0.65886(14) 0.51187(14) 0.1233(16) Uani 1 1 d . . .
F23 F 0.2837(2) 0.72195(16) 0.41967(12) 0.1283(17) Uani 1 1 d . . .
F24 F 0.21278(14) 0.81200(11) 0.44102(9) 0.0645(8) Uani 1 1 d . . .
F25 F 0.20330(11) 0.84064(9) 0.54911(8) 0.0413(5) Uani 1 1 d . . .
F26 F 0.10807(9) 0.79871(8) 0.63806(9) 0.0359(5) Uani 1 1 d . . .
F27 F 0.04697(11) 0.89299(10) 0.63068(11) 0.0561(7) Uani 1 1 d . . .
F28 F 0.12272(13) 0.98535(9) 0.65155(10) 0.0556(7) Uani 1 1 d . . .
F29 F 0.26136(12) 0.97781(8) 0.68381(10) 0.0460(6) Uani 1 1 d . . .
F30 F 0.32337(9) 0.88396(7) 0.69816(8) 0.0306(5) Uani 1 1 d . . .
F31 F 0.37696(9) 0.79273(8) 0.85859(9) 0.0373(5) Uani 1 1 d . . .
F32 F 0.44391(10) 0.88594(9) 0.86273(10) 0.0479(6) Uani 1 1 d . . .
F33 F 0.37373(11) 0.97901(8) 0.83503(11) 0.0478(6) Uani 1 1 d . . .
F34 F 0.23446(10) 0.97597(7) 0.80219(9) 0.0350(5) Uani 1 1 d . . .
F35 F 0.16803(8) 0.88465(7) 0.79038(8) 0.0240(4) Uani 1 1 d . . .
F36 F 0.14725(10) 0.68559(8) 0.86132(9) 0.0392(5) Uani 1 1 d . . .
F37 F 0.12725(13) 0.65680(10) 0.96943(11) 0.0632(7) Uani 1 1 d . . .
F38 F 0.18770(15) 0.71239(12) 1.06695(11) 0.0721(8) Uani 1 1 d . . .
F39 F 0.26904(13) 0.79826(10) 1.05259(9) 0.0549(7) Uani 1 1 d . . .
F40 F 0.28658(10) 0.83005(8) 0.94645(8) 0.0387(5) Uani 1 1 d . . .
C121 C 0.5167(8) 0.2739(7) 0.0343(7) 0.072(2) Uani 0.335(7) 1 d P A 1
H121 H 0.5287 0.2700 0.0775 0.086 Uiso 0.335(7) 1 calc PR A 1
C122 C 0.5076(4) 0.2813(3) -0.0203(3) 0.072(2) Uani 0.665(7) 1 d P A 2
H122 H 0.4961 0.2852 -0.0635 0.086 Uiso 0.665(7) 1 calc PR A 2
Cl1 Cl 0.46636(18) 0.22145(9) 0.00265(13) 0.1812(13) Uani 1 1 d . . .
Cl2 Cl 0.59241(10) 0.27931(14) -0.00150(9) 0.1723(13) Uani 1 1 d . . .
Cl3 Cl 0.46917(9) 0.33370(7) 0.01425(8) 0.1032(6) Uani 1 1 d . . .
C123 C 0.5145(4) 1.0116(4) 0.5176(4) 0.052(2) Uani 0.50 1 d P . .
H123 H 0.5589 1.0220 0.5408 0.063 Uiso 0.50 1 calc PR . .
Cl4 Cl 0.49462(18) 0.94831(13) 0.54218(15) 0.0866(9) Uani 0.50 1 d P . .
Cl5 Cl 0.52615(16) 1.00926(16) 0.44360(12) 0.0875(9) Uani 0.50 1 d P . .
Cl6 Cl 0.45590(15) 1.05900(12) 0.53086(17) 0.0909(10) Uani 0.50 1 d P . .
C124 C 0.5885(6) 0.4329(5) 0.4177(5) 0.250(4) Uiso 1 1 d D . .
H12A H 0.6359 0.4223 0.4204 0.376 Uiso 1 1 calc R . .
H12B H 0.5764 0.4561 0.3840 0.376 Uiso 1 1 calc R . .
H12C H 0.5596 0.4015 0.4131 0.376 Uiso 1 1 calc R . .
C125 C 0.5781(4) 0.4629(5) 0.4747(5) 0.250(4) Uiso 1 1 d D . .
H12D H 0.6081 0.4940 0.4795 0.300 Uiso 1 1 calc R . .
H12E H 0.5914 0.4395 0.5086 0.300 Uiso 1 1 calc R . .
C126 C 0.5028(3) 0.4812(6) 0.4735(5) 0.250(4) Uiso 1 1 d D . .
H12F H 0.4736 0.4500 0.4755 0.300 Uiso 1 1 calc R . .
H12G H 0.4869 0.4999 0.4366 0.300 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 116.5(3) . . ?
C2 C1 B1 115.5(3) . . ?
C6 C1 B1 124.8(3) . . ?
C1 C2 C3 123.6(3) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C7 C5 C4 120.7(3) . . ?
C7 C5 C6 120.2(3) . . ?
C4 C5 C6 119.1(3) . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 C10 116.4(3) . . ?
C1 C6 C10 125.9(3) . . ?
C8 C7 C5 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C5 C7 H7 119.6 . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C10 C9 C8 123.0(3) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 C10 C6 116.7(3) . . ?
C9 C10 B2 115.7(3) . . ?
C6 C10 B2 123.6(3) . . ?
C12 C11 C16 113.6(3) . . ?
C12 C11 B1 127.3(3) . . ?
C16 C11 B1 119.0(3) . . ?
F1 C12 C13 114.3(3) . . ?
F1 C12 C11 121.3(3) . . ?
C13 C12 C11 124.3(3) . . ?
F2 C13 C12 120.8(3) . . ?
F2 C13 C14 120.0(3) . . ?
C12 C13 C14 119.3(3) . . ?
F3 C14 C15 121.5(4) . . ?
F3 C14 C13 119.7(4) . . ?
C15 C14 C13 118.8(3) . . ?
F4 C15 C14 119.4(3) . . ?
F4 C15 C16 120.3(3) . . ?
C14 C15 C16 120.3(3) . . ?
F5 C16 C15 115.9(3) . . ?
F5 C16 C11 120.3(3) . . ?
C15 C16 C11 123.8(3) . . ?
C22 C17 C18 112.5(3) . . ?
C22 C17 B1 126.3(3) . . ?
C18 C17 B1 120.8(3) . . ?
F6 C18 C19 115.9(3) . . ?
F6 C18 C17 119.3(3) . . ?
C19 C18 C17 124.6(3) . . ?
F7 C19 C18 120.9(3) . . ?
F7 C19 C20 119.4(3) . . ?
C18 C19 C20 119.7(3) . . ?
F8 C20 C21 121.1(3) . . ?
F8 C20 C19 120.4(3) . . ?
C21 C20 C19 118.5(3) . . ?
F9 C21 C20 119.6(3) . . ?
F9 C21 C22 120.8(3) . . ?
C20 C21 C22 119.6(3) . . ?
F10 C22 C17 121.2(3) . . ?
F10 C22 C21 113.8(3) . . ?
C17 C22 C21 125.0(3) . . ?
N1 C23 C24 117.6(3) . . ?
N1 C23 C30 125.9(3) . . ?
C24 C23 C30 116.5(3) . . ?
C25 C24 C29 119.8(3) . . ?
C25 C24 C23 120.8(3) . . ?
C29 C24 C23 119.4(3) . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C24 119.5(4) . . ?
C28 C29 H29 120.3 . . ?
C24 C29 H29 120.3 . . ?
C31 C30 C35 118.5(3) . . ?
C31 C30 C23 125.3(3) . . ?
C35 C30 C23 116.2(3) . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 119.5(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 120.5(3) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C41 C36 C37 113.1(3) . . ?
C41 C36 B2 126.2(3) . . ?
C37 C36 B2 120.3(3) . . ?
F11 C37 C38 116.5(3) . . ?
F11 C37 C36 119.1(3) . . ?
C38 C37 C36 124.3(3) . . ?
F12 C38 C37 120.6(3) . . ?
F12 C38 C39 119.7(3) . . ?
C37 C38 C39 119.8(3) . . ?
F13 C39 C40 120.5(3) . . ?
F13 C39 C38 120.7(3) . . ?
C40 C39 C38 118.8(3) . . ?
F14 C40 C39 119.8(3) . . ?
F14 C40 C41 120.5(3) . . ?
C39 C40 C41 119.7(3) . . ?
F15 C41 C40 114.7(3) . . ?
F15 C41 C36 121.0(3) . . ?
C40 C41 C36 124.3(3) . . ?
C47 C42 C43 113.0(3) . . ?
C47 C42 B2 120.2(3) . . ?
C43 C42 B2 126.9(3) . . ?
F16 C43 C44 114.4(3) . . ?
F16 C43 C42 121.2(3) . . ?
C44 C43 C42 124.3(3) . . ?
F17 C44 C45 120.2(3) . . ?
F17 C44 C43 120.2(3) . . ?
C45 C44 C43 119.6(4) . . ?
F18 C45 C44 120.7(4) . . ?
F18 C45 C46 120.2(4) . . ?
C44 C45 C46 119.1(3) . . ?
F19 C46 C45 120.3(3) . . ?
F19 C46 C47 120.2(4) . . ?
C45 C46 C47 119.4(3) . . ?
F20 C47 C46 115.9(3) . . ?
F20 C47 C42 119.4(3) . . ?
C46 C47 C42 124.6(3) . . ?
N2 C48 C49 118.8(3) . . ?
N2 C48 C55 123.4(3) . . ?
C49 C48 C55 117.7(3) . . ?
C50 C49 C54 118.9(3) . . ?
C50 C49 C48 121.6(3) . . ?
C54 C49 C48 119.5(3) . . ?
C51 C50 C49 120.5(4) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 120.5(4) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 120.6(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C49 119.2(4) . . ?
C53 C54 H54 120.4 . . ?
C49 C54 H54 120.4 . . ?
C56 C55 C60 119.5(3) . . ?
C56 C55 C48 124.2(3) . . ?
C60 C55 C48 116.3(3) . . ?
C57 C56 C55 120.0(4) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.3(4) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C59 120.2(4) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C60 C59 C58 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C55 120.2(4) . . ?
C59 C60 H60 119.9 . . ?
C55 C60 H60 119.9 . . ?
N1 B1 C17 108.9(2) . . ?
N1 B1 C11 107.2(2) . . ?
C17 B1 C11 112.0(2) . . ?
N1 B1 C1 103.6(2) . . ?
C17 B1 C1 119.1(3) . . ?
C11 B1 C1 105.2(2) . . ?
N2 B2 C36 108.6(2) . . ?
N2 B2 C42 108.4(3) . . ?
C36 B2 C42 111.4(3) . . ?
N2 B2 C10 103.6(2) . . ?
C36 B2 C10 118.5(3) . . ?
C42 B2 C10 105.8(2) . . ?
C23 N1 B1 137.7(3) . . ?
C23 N1 H1 111.2 . . ?
B1 N1 H1 111.2 . . ?
C48 N2 B2 137.2(3) . . ?
C48 N2 H2A 111.4 . . ?
B2 N2 H2A 111.4 . . ?
C62 C61 C66 116.3(3) . . ?
C62 C61 B3 115.3(3) . . ?
C66 C61 B3 125.3(3) . . ?
C61 C62 C63 123.8(4) . . ?
C61 C62 H62 118.1 . . ?
C63 C62 H62 118.1 . . ?
C64 C63 C62 118.2(3) . . ?
C64 C63 H63 120.9 . . ?
C62 C63 H63 120.9 . . ?
C63 C64 C65 120.6(3) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C67 120.2(3) . . ?
C64 C65 C66 120.5(3) . . ?
C67 C65 C66 119.3(3) . . ?
C65 C66 C70 117.2(3) . . ?
C65 C66 C61 116.7(3) . . ?
C70 C66 C61 126.1(3) . . ?
C68 C67 C65 121.1(3) . . ?
C68 C67 H67 119.5 . . ?
C65 C67 H67 119.5 . . ?
C67 C68 C69 117.9(3) . . ?
C67 C68 H68 121.1 . . ?
C69 C68 H68 121.1 . . ?
C70 C69 C68 124.2(3) . . ?
C70 C69 H69 117.9 . . ?
C68 C69 H69 117.9 . . ?
C69 C70 C66 116.4(3) . . ?
C69 C70 B4 115.3(3) . . ?
C66 C70 B4 125.1(3) . . ?
C76 C71 C72 113.0(3) . . ?
C76 C71 B3 127.3(3) . . ?
C72 C71 B3 119.7(3) . . ?
F21 C72 C73 116.3(3) . . ?
F21 C72 C71 119.8(3) . . ?
C73 C72 C71 123.8(4) . . ?
F22 C73 C74 119.7(4) . . ?
F22 C73 C72 120.4(4) . . ?
C74 C73 C72 119.9(4) . . ?
F23 C74 C73 120.5(4) . . ?
F23 C74 C75 120.3(4) . . ?
C73 C74 C75 119.2(4) . . ?
F24 C75 C74 120.3(4) . . ?
F24 C75 C76 121.0(4) . . ?
C74 C75 C76 118.7(4) . . ?
F25 C76 C75 113.1(3) . . ?
F25 C76 C71 121.5(3) . . ?
C75 C76 C71 125.3(3) . . ?
C82 C77 C78 112.7(3) . . ?
C82 C77 B3 125.7(3) . . ?
C78 C77 B3 120.8(3) . . ?
F26 C78 C79 115.5(3) . . ?
F26 C78 C77 119.4(3) . . ?
C79 C78 C77 124.9(3) . . ?
F27 C79 C80 120.8(3) . . ?
F27 C79 C78 120.1(3) . . ?
C80 C79 C78 119.1(3) . . ?
F28 C80 C81 120.4(4) . . ?
F28 C80 C79 120.3(3) . . ?
C81 C80 C79 119.3(3) . . ?
F29 C81 C80 120.0(3) . . ?
F29 C81 C82 120.4(3) . . ?
C80 C81 C82 119.5(3) . . ?
F30 C82 C77 120.9(3) . . ?
F30 C82 C81 114.7(3) . . ?
C77 C82 C81 124.4(3) . . ?
N3 C83 C90 125.7(3) . . ?
N3 C83 C84 117.7(3) . . ?
C90 C83 C84 116.6(3) . . ?
C85 C84 C89 120.0(4) . . ?
C85 C84 C83 119.9(3) . . ?
C89 C84 C83 120.0(4) . . ?
C84 C85 C86 119.6(4) . . ?
C84 C85 H85 120.2 . . ?
C86 C85 H85 120.2 . . ?
C87 C86 C85 120.2(5) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C86 C87 C88 120.2(4) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C87 C88 C89 120.7(5) . . ?
C87 C88 H88 119.6 . . ?
C89 C88 H88 119.6 . . ?
C88 C89 C84 119.1(5) . . ?
C88 C89 H89 120.4 . . ?
C84 C89 H89 120.4 . . ?
C91 C90 C95 118.3(3) . . ?
C91 C90 C83 124.2(3) . . ?
C95 C90 C83 117.5(3) . . ?
C92 C91 C90 120.2(3) . . ?
C92 C91 H91 119.9 . . ?
C90 C91 H91 119.9 . . ?
C93 C92 C91 120.5(4) . . ?
C93 C92 H92 119.7 . . ?
C91 C92 H92 119.7 . . ?
C92 C93 C94 119.6(4) . . ?
C92 C93 H93 120.2 . . ?
C94 C93 H93 120.2 . . ?
C95 C94 C93 120.0(4) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C90 121.4(3) . . ?
C94 C95 H95 119.3 . . ?
C90 C95 H95 119.3 . . ?
C101 C96 C97 112.9(3) . . ?
C101 C96 B4 126.0(3) . . ?
C97 C96 B4 120.8(3) . . ?
F31 C97 C98 116.0(3) . . ?
F31 C97 C96 119.7(3) . . ?
C98 C97 C96 124.3(3) . . ?
F32 C98 C99 120.0(3) . . ?
F32 C98 C97 120.7(3) . . ?
C99 C98 C97 119.3(3) . . ?
F33 C99 C100 120.6(3) . . ?
F33 C99 C98 120.3(3) . . ?
C100 C99 C98 119.1(3) . . ?
F34 C100 C99 120.0(3) . . ?
F34 C100 C101 120.5(3) . . ?
C99 C100 C101 119.5(3) . . ?
F35 C101 C100 114.0(3) . . ?
F35 C101 C96 121.1(3) . . ?
C100 C101 C96 124.9(3) . . ?
C107 C102 C103 113.3(3) . . ?
C107 C102 B4 127.5(3) . . ?
C103 C102 B4 119.2(3) . . ?
F36 C103 C104 116.4(3) . . ?
F36 C103 C102 120.1(3) . . ?
C104 C103 C102 123.5(3) . . ?
F37 C104 C105 119.9(3) . . ?
F37 C104 C103 120.1(4) . . ?
C105 C104 C103 120.0(3) . . ?
F38 C105 C106 120.7(4) . . ?
F38 C105 C104 120.4(4) . . ?
C106 C105 C104 118.9(3) . . ?
F39 C106 C105 119.8(3) . . ?
F39 C106 C107 120.3(4) . . ?
C105 C106 C107 119.9(3) . . ?
F40 C107 C106 114.5(3) . . ?
F40 C107 C102 121.0(3) . . ?
C106 C107 C102 124.5(3) . . ?
N4 C108 C109 125.4(3) . . ?
N4 C108 C115 117.1(3) . . ?
C109 C108 C115 117.5(3) . . ?
C114 C109 C110 118.3(3) . . ?
C114 C109 C108 124.8(3) . . ?
C110 C109 C108 116.8(3) . . ?
C111 C110 C109 120.6(3) . . ?
C111 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C110 C111 C112 120.0(3) . . ?
C110 C111 H111 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 C113 120.2(4) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
C114 C113 C112 119.8(3) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C113 C114 C109 121.2(3) . . ?
C113 C114 H114 119.4 . . ?
C109 C114 H114 119.4 . . ?
C120 C115 C116 119.8(3) . . ?
C120 C115 C108 120.7(3) . . ?
C116 C115 C108 119.4(3) . . ?
C117 C116 C115 119.7(4) . . ?
C117 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C116 C117 C118 120.3(4) . . ?
C116 C117 H117 119.8 . . ?
C118 C117 H117 119.8 . . ?
C119 C118 C117 120.2(4) . . ?
C119 C118 H118 119.9 . . ?
C117 C118 H118 119.9 . . ?
C118 C119 C120 120.3(4) . . ?
C118 C119 H119 119.8 . . ?
C120 C119 H119 119.8 . . ?
C119 C120 C115 119.6(4) . . ?
C119 C120 H120 120.2 . . ?
C115 C120 H120 120.2 . . ?
N3 B3 C77 110.3(2) . . ?
N3 B3 C71 108.4(2) . . ?
C77 B3 C71 110.2(3) . . ?
N3 B3 C61 103.3(2) . . ?
C77 B3 C61 117.8(3) . . ?
C71 B3 C61 106.4(2) . . ?
N4 B4 C96 109.4(2) . . ?
N4 B4 C102 107.2(2) . . ?
C96 B4 C102 111.7(2) . . ?
N4 B4 C70 103.9(2) . . ?
C96 B4 C70 117.9(3) . . ?
C102 B4 C70 106.0(2) . . ?
C83 N3 B3 137.8(3) . . ?
C83 N3 H3A 111.1 . . ?
B3 N3 H3A 111.1 . . ?
C108 N4 B4 137.4(3) . . ?
C108 N4 H4A 111.3 . . ?
B4 N4 H4A 111.3 . . ?
Cl1 C121 Cl3 106.4(7) . . ?
Cl1 C121 Cl2 108.9(8) . . ?
Cl3 C121 Cl2 104.9(9) . . ?
Cl1 C121 H121 112.1 . . ?
Cl3 C121 H121 112.1 . . ?
Cl2 C121 H121 112.1 . . ?
Cl2 C122 Cl3 113.1(5) . . ?
Cl2 C122 Cl1 112.2(4) . . ?
Cl3 C122 Cl1 103.8(5) . . ?
Cl2 C122 H122 109.2 . . ?
Cl3 C122 H122 109.2 . . ?
Cl1 C122 H122 109.2 . . ?
Cl6 C123 Cl4 112.3(5) . . ?
Cl6 C123 Cl5 112.9(5) . . ?
Cl4 C123 Cl5 110.6(5) . . ?
Cl6 C123 H123 106.9 . . ?
Cl4 C123 H123 106.9 . . ?
Cl5 C123 H123 106.9 . . ?
Cl5 Cl4 C123 72.4(4) 3_676 3_676 ?
Cl5 Cl4 C123 52.3(4) 3_676 . ?
Cl5 Cl4 Cl6 121.4(3) 3_676 3_676 ?
C123 Cl4 Cl6 70.3(3) . 3_676 ?
Cl4 Cl5 C123 84.5(5) 3_676 3_676 ?
Cl4 Cl5 C123 66.7(4) 3_676 . ?
Cl4 Cl5 Cl6 143.0(3) 3_676 3_676 ?
C123 Cl5 Cl6 62.9(4) 3_676 3_676 ?
C123 Cl5 Cl6 76.6(4) . 3_676 ?
Cl5 Cl6 Cl4 94.80(18) 3_676 3_676 ?
C125 C124 H12A 109.5 . . ?
C125 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
C125 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C124 C125 C126 112.5(6) . . ?
C124 C125 H12D 109.1 . . ?
C126 C125 H12D 109.1 . . ?
C124 C125 H12E 109.1 . . ?
C126 C125 H12E 109.1 . . ?
H12D C125 H12E 107.8 . . ?
C125 C126 C126 110.6(5) . 3_666 ?
C125 C126 H12F 109.5 . . ?
C126 C126 H12F 109.5 3_666 . ?
C125 C126 H12G 109.5 . . ?
C126 C126 H12G 109.5 3_666 . ?
H12F C126 H12G 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.380(5) . ?
C1 C6 1.444(4) . ?
C1 B1 1.672(5) . ?
C2 C3 1.413(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.353(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.421(5) . ?
C4 H4 0.9300 . ?
C5 C7 1.405(5) . ?
C5 C6 1.435(5) . ?
C6 C10 1.458(5) . ?
C7 C8 1.356(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.416(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(5) . ?
C9 H9 0.9300 . ?
C10 B2 1.677(5) . ?
C11 C12 1.384(4) . ?
C11 C16 1.393(4) . ?
C11 B1 1.657(5) . ?
C12 F1 1.346(4) . ?
C12 C13 1.381(5) . ?
C13 F2 1.341(4) . ?
C13 C14 1.386(5) . ?
C14 F3 1.337(4) . ?
C14 C15 1.359(6) . ?
C15 F4 1.353(4) . ?
C15 C16 1.380(5) . ?
C16 F5 1.351(4) . ?
C17 C22 1.381(4) . ?
C17 C18 1.394(4) . ?
C17 B1 1.645(4) . ?
C18 F6 1.347(4) . ?
C18 C19 1.374(5) . ?
C19 F7 1.343(4) . ?
C19 C20 1.382(5) . ?
C20 F8 1.338(4) . ?
C20 C21 1.361(5) . ?
C21 F9 1.340(4) . ?
C21 C22 1.387(4) . ?
C22 F10 1.355(3) . ?
C23 N1 1.298(4) . ?
C23 C24 1.478(4) . ?
C23 C30 1.482(5) . ?
C24 C25 1.375(5) . ?
C24 C29 1.384(5) . ?
C25 C26 1.394(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.363(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.384(5) . ?
C30 C35 1.396(5) . ?
C31 C32 1.390(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.390(4) . ?
C36 C37 1.392(4) . ?
C36 B2 1.642(5) . ?
C37 F11 1.348(4) . ?
C37 C38 1.375(5) . ?
C38 F12 1.345(4) . ?
C38 C39 1.375(5) . ?
C39 F13 1.338(4) . ?
C39 C40 1.370(5) . ?
C40 F14 1.340(4) . ?
C40 C41 1.378(4) . ?
C41 F15 1.351(3) . ?
C42 C47 1.385(5) . ?
C42 C43 1.391(5) . ?
C42 B2 1.663(5) . ?
C43 F16 1.348(4) . ?
C43 C44 1.381(5) . ?
C44 F17 1.339(4) . ?
C44 C45 1.363(6) . ?
C45 F18 1.340(4) . ?
C45 C46 1.375(6) . ?
C46 F19 1.344(4) . ?
C46 C47 1.378(5) . ?
C47 F20 1.358(4) . ?
C48 N2 1.296(4) . ?
C48 C49 1.465(5) . ?
C48 C55 1.481(5) . ?
C49 C50 1.391(5) . ?
C49 C54 1.402(5) . ?
C50 C51 1.382(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.342(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.391(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.374(6) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.386(5) . ?
C55 C60 1.393(5) . ?
C56 C57 1.376(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.378(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.380(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.378(6) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
B1 N1 1.598(4) . ?
B2 N2 1.601(4) . ?
N1 H1 0.8600 . ?
N2 H2A 0.8600 . ?
C61 C62 1.390(5) . ?
C61 C66 1.454(5) . ?
C61 B3 1.676(5) . ?
C62 C63 1.403(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.363(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.403(5) . ?
C64 H64 0.9300 . ?
C65 C67 1.423(5) . ?
C65 C66 1.427(5) . ?
C66 C70 1.452(5) . ?
C67 C68 1.353(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.404(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.381(5) . ?
C69 H69 0.9300 . ?
C70 B4 1.671(5) . ?
C71 C76 1.380(5) . ?
C71 C72 1.392(5) . ?
C71 B3 1.657(5) . ?
C72 F21 1.353(4) . ?
C72 C73 1.380(6) . ?
C73 F22 1.342(5) . ?
C73 C74 1.366(7) . ?
C74 F23 1.336(5) . ?
C74 C75 1.374(6) . ?
C75 F24 1.338(5) . ?
C75 C76 1.377(5) . ?
C76 F25 1.348(4) . ?
C77 C82 1.384(4) . ?
C77 C78 1.391(4) . ?
C77 B3 1.638(5) . ?
C78 F26 1.348(4) . ?
C78 C79 1.375(5) . ?
C79 F27 1.340(4) . ?
C79 C80 1.373(5) . ?
C80 F28 1.348(4) . ?
C80 C81 1.360(5) . ?
C81 F29 1.337(4) . ?
C81 C82 1.387(5) . ?
C82 F30 1.355(4) . ?
C83 N3 1.297(4) . ?
C83 C90 1.476(5) . ?
C83 C84 1.487(5) . ?
C84 C85 1.380(6) . ?
C84 C89 1.390(6) . ?
C85 C86 1.396(6) . ?
C85 H85 0.9300 . ?
C86 C87 1.359(8) . ?
C86 H86 0.9300 . ?
C87 C88 1.376(8) . ?
C87 H87 0.9300 . ?
C88 C89 1.381(6) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C90 C91 1.391(5) . ?
C90 C95 1.391(5) . ?
C91 C92 1.380(5) . ?
C91 H91 0.9300 . ?
C92 C93 1.379(5) . ?
C92 H92 0.9300 . ?
C93 C94 1.380(6) . ?
C93 H93 0.9300 . ?
C94 C95 1.366(5) . ?
C94 H94 0.9300 . ?
C95 H95 0.9300 . ?
C96 C101 1.381(4) . ?
C96 C97 1.391(4) . ?
C96 B4 1.656(4) . ?
C97 F31 1.346(4) . ?
C97 C98 1.387(5) . ?
C98 F32 1.341(4) . ?
C98 C99 1.372(5) . ?
C99 F33 1.339(4) . ?
C99 C100 1.367(5) . ?
C100 F34 1.343(4) . ?
C100 C101 1.378(4) . ?
C101 F35 1.359(3) . ?
C102 C107 1.385(5) . ?
C102 C103 1.397(5) . ?
C102 B4 1.662(5) . ?
C103 F36 1.346(4) . ?
C103 C104 1.379(5) . ?
C104 F37 1.346(4) . ?
C104 C105 1.375(6) . ?
C105 F38 1.344(4) . ?
C105 C106 1.361(6) . ?
C106 F39 1.349(4) . ?
C106 C107 1.375(5) . ?
C107 F40 1.350(4) . ?
C108 N4 1.300(4) . ?
C108 C109 1.479(5) . ?
C108 C115 1.488(4) . ?
C109 C114 1.387(5) . ?
C109 C110 1.399(5) . ?
C110 C111 1.377(5) . ?
C110 H110 0.9300 . ?
C111 C112 1.380(6) . ?
C111 H111 0.9300 . ?
C112 C113 1.382(5) . ?
C112 H112 0.9300 . ?
C113 C114 1.374(5) . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?
C115 C120 1.388(5) . ?
C115 C116 1.391(5) . ?
C116 C117 1.376(5) . ?
C116 H116 0.9300 . ?
C117 C118 1.382(7) . ?
C117 H117 0.9300 . ?
C118 C119 1.369(7) . ?
C118 H118 0.9300 . ?
C119 C120 1.387(5) . ?
C119 H119 0.9300 . ?
C120 H120 0.9300 . ?
B3 N3 1.601(4) . ?
B4 N4 1.601(4) . ?
N3 H3A 0.8600 . ?
N4 H4A 0.8600 . ?
C121 Cl1 1.727(17) . ?
C121 Cl3 1.777(15) . ?
C121 Cl2 1.808(17) . ?
C121 H121 0.9800 . ?
C122 Cl2 1.653(8) . ?
C122 Cl3 1.754(8) . ?
C122 Cl1 1.811(10) . ?
C122 H122 0.9800 . ?
C123 Cl6 1.706(10) . ?
C123 Cl4 1.737(10) . ?
C123 Cl5 1.738(10) . ?
C123 H123 0.9800 . ?
Cl4 Cl5 1.195(4) 3_676 ?
Cl4 C123 1.675(10) 3_676 ?
Cl4 Cl6 2.061(5) 3_676 ?
Cl5 Cl4 1.195(4) 3_676 ?
Cl5 C123 1.380(9) 3_676 ?
Cl5 Cl6 1.813(5) 3_676 ?
Cl6 Cl5 1.813(5) 3_676 ?
Cl6 Cl4 2.061(5) 3_676 ?
Cl6 C123 2.203(10) 3_676 ?
C124 C125 1.539(16) . ?
C124 H12A 0.9600 . ?
C124 H12B 0.9600 . ?
C124 H12C 0.9600 . ?
C125 C126 1.543(11) . ?
C125 H12D 0.9700 . ?
C125 H12E 0.9700 . ?
C126 C126 1.543(4) 3_666 ?
C126 H12F 0.9700 . ?
C126 H12G 0.9700 . ?
