#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/94/7129491.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_7129491
loop_
_publ_author_name
'Devillard, Marc'
'Cordier, Marie'
'Roisnel, Thierry'
'Dinoi, Chiara'
'Del Rosal, Iker'
'Alcaraz, Gilles'
_publ_section_title
;
 Hydroboration of vinyl halides with mesitylborane: a direct access to
 (mesityl)(alkyl)haloboranes.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1589
_journal_page_last               1592
_journal_paper_doi               10.1039/d1cc06365k
_journal_volume                  58
_journal_year                    2022
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H32 B N2, 1.5(C H2 Cl2), Br'
_chemical_formula_sum            'C27.5 H35 B Br Cl3 N2'
_chemical_formula_weight         590.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.679(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.7324(16)
_cell_length_b                   13.6027(16)
_cell_length_c                   46.542(4)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.3780
_cell_measurement_theta_min      2.3503
_cell_measurement_wavelength     0.71073
_cell_volume                     11779(2)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            91544
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.594
_diffrn_reflns_theta_min         2.107
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       prism
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.330
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1263
_refine_ls_number_reflns         26999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0457P)²+57.7240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16616
_reflns_number_total             26999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc06365k2.cif
_cod_data_source_block           MD57
_cod_depositor_comments
;
Adding full bibliography for 7129491--7129494.cif.

2025-03-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C55 H70 B2 Br2 Cl6 N4'
_cod_original_formula_weight         1181.29
_cod_original_formula_moiety         '2(C26 H32 B N2), 3(C H2 Cl2), 2(Br)'
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129491
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.7389(2) 0.5562(4) 0.53082(11) 0.0204(11) Uani 1 1 d . . . . .
N1 N 0.78392(18) 0.6498(3) 0.54396(8) 0.0202(8) Uani 1 1 d . . . . .
C2 C 0.7582(2) 0.7381(4) 0.55060(10) 0.0236(10) Uani 1 1 d . . . . .
H2 H 0.707708 0.748926 0.548406 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8038(2) 0.8132(3) 0.56054(10) 0.0245(10) Uani 1 1 d . . . . .
H3 H 0.784697 0.875495 0.564825 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8785(2) 0.7982(3) 0.56437(10) 0.0249(10) Uani 1 1 d . . . . .
C5 C 0.9290(3) 0.8809(4) 0.57439(12) 0.0373(13) Uani 1 1 d . . . . .
H5A H 0.918774 0.903568 0.593482 0.056 Uiso 1 1 calc R U . . .
H5B H 0.922210 0.935462 0.560574 0.056 Uiso 1 1 calc R U . . .
H5C H 0.978727 0.857578 0.575619 0.056 Uiso 1 1 calc R U . . .
C6 C 0.9042(2) 0.7053(3) 0.55815(10) 0.0233(10) Uani 1 1 d . . . . .
H6 H 0.954235 0.691528 0.561031 0.028 Uiso 1 1 calc R U . . .
C7 C 0.8557(2) 0.6337(3) 0.54771(9) 0.0197(9) Uani 1 1 d . . . . .
C8 C 0.8707(2) 0.5352(3) 0.53711(9) 0.0204(10) Uani 1 1 d . . . . .
C9 C 0.9359(2) 0.4898(3) 0.53699(10) 0.0236(10) Uani 1 1 d . . . . .
H9 H 0.978625 0.520521 0.545668 0.028 Uiso 1 1 calc R U . . .
C10 C 0.9388(2) 0.3977(3) 0.52392(10) 0.0229(10) Uani 1 1 d . . . . .
C11 C 1.0096(2) 0.3474(4) 0.52253(13) 0.0380(13) Uani 1 1 d . . . . .
H11A H 1.048130 0.396495 0.523930 0.057 Uiso 1 1 calc R U . . .
H11B H 1.008550 0.311958 0.504146 0.057 Uiso 1 1 calc R U . . .
H11C H 1.018430 0.300745 0.538608 0.057 Uiso 1 1 calc R U . . .
C12 C 0.8741(2) 0.3563(3) 0.51161(10) 0.0240(10) Uani 1 1 d . . . . .
H12 H 0.874110 0.293606 0.502645 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8104(2) 0.4058(3) 0.51237(10) 0.0223(10) Uani 1 1 d . . . . .
H13 H 0.766895 0.376866 0.503773 0.027 Uiso 1 1 calc R U . . .
N14 N 0.80845(17) 0.4942(3) 0.52505(8) 0.0174(8) Uani 1 1 d . . . . .
C21 C 0.6891(2) 0.5857(3) 0.50096(10) 0.0191(9) Uani 1 1 d . . . . .
C22 C 0.7213(2) 0.6089(3) 0.47553(10) 0.0230(10) Uani 1 1 d . . . . .
C23 C 0.6793(3) 0.6277(4) 0.44938(11) 0.0306(11) Uani 1 1 d . . . . .
H23 H 0.702481 0.641832 0.432771 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6049(3) 0.6264(4) 0.44677(11) 0.0312(12) Uani 1 1 d . . . . .
C25 C 0.5734(2) 0.6094(4) 0.47154(12) 0.0307(12) Uani 1 1 d . . . . .
H25 H 0.522372 0.609319 0.470261 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6126(2) 0.5921(3) 0.49859(10) 0.0225(10) Uani 1 1 d . . . . .
C27 C 0.8015(2) 0.6181(4) 0.47432(10) 0.0274(11) Uani 1 1 d . . . . .
H27A H 0.822650 0.552394 0.473474 0.041 Uiso 1 1 calc R U . . .
H27B H 0.823539 0.652373 0.491636 0.041 Uiso 1 1 calc R U . . .
H27C H 0.810191 0.655423 0.457055 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5617(3) 0.6464(5) 0.41792(12) 0.0505(16) Uani 1 1 d . . . . .
H28A H 0.514052 0.616352 0.417536 0.076 Uiso 1 1 calc R U . . .
H28B H 0.586533 0.618390 0.402424 0.076 Uiso 1 1 calc R U . . .
H28C H 0.556461 0.717568 0.415072 0.076 Uiso 1 1 calc R U . . .
C29 C 0.5685(2) 0.5919(4) 0.52401(12) 0.0337(12) Uani 1 1 d . . . . .
H29A H 0.517880 0.604360 0.517016 0.051 Uiso 1 1 calc R U . . .
H29B H 0.586120 0.643463 0.537748 0.051 Uiso 1 1 calc R U . . .
H29C H 0.572905 0.527818 0.533664 0.051 Uiso 1 1 calc R U . . .
C31 C 0.7056(2) 0.4984(4) 0.55690(10) 0.0266(10) Uani 1 1 d . . . . .
H31 H 0.667709 0.541811 0.563570 0.032 Uiso 1 1 calc R U . . .
C32 C 0.6704(3) 0.3973(4) 0.54978(11) 0.0327(12) Uani 1 1 d . . . . .
H32A H 0.625860 0.404287 0.536265 0.039 Uiso 1 1 calc R U . . .
H32B H 0.703841 0.352803 0.541112 0.039 Uiso 1 1 calc R U . . .
C33 C 0.6540(3) 0.3590(5) 0.57921(13) 0.0499(16) Uani 1 1 d . . . . .
H33A H 0.649004 0.286502 0.579031 0.060 Uiso 1 1 calc R U . . .
H33B H 0.609417 0.388686 0.584827 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7198(3) 0.3914(5) 0.59965(12) 0.0493(16) Uani 1 1 d . . . . .
H34A H 0.752532 0.335103 0.604375 0.059 Uiso 1 1 calc R U . . .
H34B H 0.704787 0.417614 0.617871 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7579(3) 0.4722(4) 0.58372(11) 0.0363(13) Uani 1 1 d . . . . .
H35A H 0.767850 0.530572 0.596264 0.044 Uiso 1 1 calc R U . . .
H35B H 0.803886 0.447498 0.577977 0.044 Uiso 1 1 calc R U . . .
B51 B 0.7658(2) 0.0533(4) 0.47231(11) 0.0182(10) Uani 1 1 d . . . . .
N51 N 0.72154(18) 0.1466(3) 0.45849(8) 0.0189(8) Uani 1 1 d . . . . .
C52 C 0.7482(2) 0.2335(3) 0.45121(10) 0.0238(10) Uani 1 1 d . . . . .
H52 H 0.798654 0.244015 0.453598 0.029 Uiso 1 1 calc R U . . .
C53 C 0.7025(2) 0.3079(4) 0.44023(10) 0.0269(11) Uani 1 1 d . . . . .
H53 H 0.722012 0.369195 0.435256 0.032 Uiso 1 1 calc R U . . .
C54 C 0.6283(2) 0.2939(4) 0.43637(11) 0.0277(11) Uani 1 1 d . . . . .
C55 C 0.5778(3) 0.3740(4) 0.42487(13) 0.0413(14) Uani 1 1 d . . . . .
H55A H 0.589162 0.434559 0.435887 0.062 Uiso 1 1 calc R U . . .
H55B H 0.528233 0.354309 0.426792 0.062 Uiso 1 1 calc R U . . .
H55C H 0.582905 0.385587 0.404430 0.062 Uiso 1 1 calc R U . . .
C56 C 0.6016(2) 0.2028(3) 0.44379(10) 0.0231(10) Uani 1 1 d . . . . .
H56 H 0.551361 0.190279 0.441378 0.028 Uiso 1 1 calc R U . . .
C57 C 0.6497(2) 0.1309(3) 0.45473(9) 0.0186(9) Uani 1 1 d . . . . .
C58 C 0.6340(2) 0.0330(3) 0.46477(9) 0.0181(9) Uani 1 1 d . . . . .
C59 C 0.5682(2) -0.0129(3) 0.46445(9) 0.0194(9) Uani 1 1 d . . . . .
H59 H 0.525572 0.018753 0.456012 0.023 Uiso 1 1 calc R U . . .
C60 C 0.5649(2) -0.1057(3) 0.47660(10) 0.0223(10) Uani 1 1 d . . . . .
C61 C 0.4938(2) -0.1561(4) 0.47767(13) 0.0340(12) Uani 1 1 d . . . . .
H61A H 0.455179 -0.107178 0.475596 0.051 Uiso 1 1 calc R U . . .
H61B H 0.493924 -0.190127 0.496243 0.051 Uiso 1 1 calc R U . . .
H61C H 0.486003 -0.203983 0.461874 0.051 Uiso 1 1 calc R U . . .
C62 C 0.6290(2) -0.1493(3) 0.48866(10) 0.0219(10) Uani 1 1 d . . . . .
H62 H 0.628291 -0.213074 0.496975 0.026 Uiso 1 1 calc R U . . .
C63 C 0.6931(2) -0.0999(3) 0.48849(9) 0.0188(9) Uani 1 1 d . . . . .
H63 H 0.736328 -0.129940 0.496910 0.023 Uiso 1 1 calc R U . . .
N64 N 0.69570(17) -0.0104(3) 0.47669(7) 0.0161(7) Uani 1 1 d . . . . .
C71 C 0.8120(2) 0.0848(3) 0.50281(9) 0.0178(9) Uani 1 1 d . . . . .
C72 C 0.7766(2) 0.1071(3) 0.52761(9) 0.0208(10) Uani 1 1 d . . . . .
C73 C 0.8153(2) 0.1326(4) 0.55393(10) 0.0271(11) Uani 1 1 d . . . . .
H73 H 0.789890 0.146934 0.569948 0.033 Uiso 1 1 calc R U . . .
C74 C 0.8896(2) 0.1378(4) 0.55744(10) 0.0266(11) Uani 1 1 d . . . . .
C75 C 0.9244(2) 0.1195(3) 0.53335(10) 0.0235(10) Uani 1 1 d . . . . .
H75 H 0.975400 0.122956 0.535337 0.028 Uiso 1 1 calc R U . . .
C76 C 0.8884(2) 0.0961(3) 0.50639(10) 0.0188(9) Uani 1 1 d . . . . .
C77 C 0.6954(2) 0.1100(4) 0.52781(10) 0.0263(11) Uani 1 1 d . . . . .
H77A H 0.676588 0.042763 0.527490 0.039 Uiso 1 1 calc R U . . .
H77B H 0.673441 0.145672 0.510726 0.039 Uiso 1 1 calc R U . . .
H77C H 0.683923 0.143523 0.545340 0.039 Uiso 1 1 calc R U . . .
C78 C 0.9297(3) 0.1664(5) 0.58620(12) 0.0473(16) Uani 1 1 d . . . . .
H78A H 0.902878 0.143927 0.601843 0.071 Uiso 1 1 calc R U . . .
H78B H 0.934899 0.238040 0.587159 0.071 Uiso 1 1 calc R U . . .
H78C H 0.977367 0.135772 0.588302 0.071 Uiso 1 1 calc R U . . .
C79 C 0.9350(2) 0.0939(4) 0.48182(10) 0.0269(11) Uani 1 1 d . . . . .
H79A H 0.985164 0.106519 0.489489 0.040 Uiso 1 1 calc R U . . .
H79B H 0.918716 0.144534 0.467582 0.040 Uiso 1 1 calc R U . . .
H79C H 0.931373 0.029128 0.472538 0.040 Uiso 1 1 calc R U . . .
C81 C 0.8026(2) -0.0015(4) 0.44659(9) 0.0223(10) Uani 1 1 d . . . . .
H81 H 0.841280 0.042930 0.441050 0.027 Uiso 1 1 calc R U . . .
C82 C 0.7529(3) -0.0255(4) 0.41862(10) 0.0342(12) Uani 1 1 d . . . . .
H82A H 0.706853 -0.053772 0.423227 0.041 Uiso 1 1 calc R U . . .
H82B H 0.742597 0.034447 0.406784 0.041 Uiso 1 1 calc R U . . .
C83 C 0.7951(3) -0.1011(4) 0.40245(11) 0.0413(14) Uani 1 1 d . . . . .
H83A H 0.763404 -0.156200 0.395262 0.050 Uiso 1 1 calc R U . . .
H83B H 0.814248 -0.069704 0.385755 0.050 Uiso 1 1 calc R U . . .
C84 C 0.8571(3) -0.1387(5) 0.42436(12) 0.0444(14) Uani 1 1 d . . . . .
H84A H 0.860131 -0.211346 0.423894 0.053 Uiso 1 1 calc R U . . .
H84B H 0.903642 -0.110749 0.420255 0.053 Uiso 1 1 calc R U . . .
C85 C 0.8374(3) -0.1029(4) 0.45353(10) 0.0285(11) Uani 1 1 d . . . . .
H85A H 0.880745 -0.096808 0.467772 0.034 Uiso 1 1 calc R U . . .
H85B H 0.803087 -0.148409 0.461264 0.034 Uiso 1 1 calc R U . . .
B101 B 0.9892(2) 0.1058(4) 0.27947(11) 0.0160(10) Uani 1 1 d . . . . .
N101 N 1.05911(17) 0.0433(3) 0.27471(7) 0.0161(7) Uani 1 1 d . . . . .
C102 C 1.0617(2) -0.0455(3) 0.26236(9) 0.0195(9) Uani 1 1 d . . . . .
H102 H 1.018540 -0.074698 0.253510 0.023 Uiso 1 1 calc R U . . .
C103 C 1.1257(2) -0.0952(3) 0.26226(9) 0.0220(10) Uani 1 1 d . . . . .
H103 H 1.126308 -0.158154 0.253442 0.026 Uiso 1 1 calc R U . . .
C104 C 1.1896(2) -0.0535(3) 0.27503(10) 0.0223(10) Uani 1 1 d . . . . .
C105 C 1.2605(2) -0.1048(4) 0.27451(12) 0.0329(12) Uani 1 1 d . . . . .
H10A H 1.265885 -0.155506 0.289564 0.049 Uiso 1 1 calc R U . . .
H10B H 1.299560 -0.056908 0.278076 0.049 Uiso 1 1 calc R U . . .
H10C H 1.262159 -0.135439 0.255541 0.049 Uiso 1 1 calc R U . . .
C106 C 1.1866(2) 0.0385(3) 0.28780(10) 0.0204(9) Uani 1 1 d . . . . .
H106 H 1.229090 0.069135 0.296710 0.024 Uiso 1 1 calc R U . . .
C107 C 1.1211(2) 0.0845(3) 0.28732(9) 0.0178(9) Uani 1 1 d . . . . .
C108 C 1.1053(2) 0.1831(3) 0.29761(9) 0.0184(9) Uani 1 1 d . . . . .
C109 C 1.1532(2) 0.2546(3) 0.30872(10) 0.0222(10) Uani 1 1 d . . . . .
H109 H 1.203105 0.240588 0.312440 0.027 Uiso 1 1 calc R U . . .
C110 C 1.1269(2) 0.3477(3) 0.31436(10) 0.0233(10) Uani 1 1 d . . . . .
C111 C 1.1762(3) 0.4299(4) 0.32504(12) 0.0359(12) Uani 1 1 d . . . . .
H11D H 1.225931 0.406111 0.327462 0.054 Uiso 1 1 calc R U . . .
H11E H 1.163424 0.453484 0.343674 0.054 Uiso 1 1 calc R U . . .
H11F H 1.171549 0.483818 0.310991 0.054 Uiso 1 1 calc R U . . .
C112 C 1.0522(2) 0.3622(3) 0.30984(10) 0.0250(10) Uani 1 1 d . . . . .
H112 H 1.032686 0.424217 0.314123 0.030 Uiso 1 1 calc R U . . .
C113 C 1.0070(2) 0.2874(3) 0.29926(9) 0.0218(10) Uani 1 1 d . . . . .
H113 H 0.956628 0.298404 0.296357 0.026 Uiso 1 1 calc R U . . .
N114 N 1.03343(18) 0.1993(3) 0.29301(8) 0.0179(8) Uani 1 1 d . . . . .
C121 C 0.9422(2) 0.1361(3) 0.24903(9) 0.0177(9) Uani 1 1 d . . . . .
C122 C 0.8660(2) 0.1448(3) 0.24555(10) 0.0223(10) Uani 1 1 d . . . . .
C123 C 0.8289(2) 0.1670(3) 0.21836(10) 0.0250(10) Uani 1 1 d . . . . .
H123 H 0.777913 0.169030 0.216448 0.030 Uiso 1 1 calc R U . . .
C124 C 0.8632(3) 0.1860(4) 0.19431(10) 0.0280(11) Uani 1 1 d . . . . .
C125 C 0.9376(2) 0.1829(4) 0.19774(10) 0.0264(10) Uani 1 1 d . . . . .
H125 H 0.962601 0.197765 0.181658 0.032 Uiso 1 1 calc R U . . .
C126 C 0.9770(2) 0.1585(3) 0.22418(10) 0.0212(10) Uani 1 1 d . . . . .
C127 C 0.8193(2) 0.1428(4) 0.27011(11) 0.0281(11) Uani 1 1 d . . . . .
H12A H 0.768907 0.152992 0.262325 0.042 Uiso 1 1 calc R U . . .
H12B H 0.834421 0.195161 0.283954 0.042 Uiso 1 1 calc R U . . .
H12C H 0.824281 0.078978 0.279896 0.042 Uiso 1 1 calc R U . . .
C128 C 0.8226(3) 0.2132(5) 0.16543(12) 0.0488(16) Uani 1 1 d . . . . .
H12D H 0.774956 0.182497 0.163572 0.073 Uiso 1 1 calc R U . . .
H12E H 0.849186 0.190044 0.149816 0.073 Uiso 1 1 calc R U . . .
H12F H 0.817259 0.284828 0.164196 0.073 Uiso 1 1 calc R U . . .
C129 C 1.0580(2) 0.1641(4) 0.22392(10) 0.0277(11) Uani 1 1 d . . . . .
H12G H 1.078022 0.097445 0.224233 0.041 Uiso 1 1 calc R U . . .
H12H H 1.079451 0.200278 0.240994 0.041 Uiso 1 1 calc R U . . .
H12I H 1.068871 0.198094 0.206381 0.041 Uiso 1 1 calc R U . . .
C131 C 0.9533(2) 0.0492(4) 0.30507(10) 0.0249(10) Uani 1 1 d . . . . .
H131 H 0.914885 0.093115 0.311050 0.030 Uiso 1 1 calc R U . . .
C132 C 1.0038(3) 0.0235(4) 0.33277(11) 0.0354(12) Uani 1 1 d . . . . .
H13A H 1.050830 -0.000060 0.327804 0.043 Uiso 1 1 calc R U . . .
H13B H 1.011761 0.081717 0.345489 0.043 Uiso 1 1 calc R U . . .
C133 C 0.9650(3) -0.0584(5) 0.34785(12) 0.0474(15) Uani 1 1 d . . . . .
H13C H 0.997566 -0.115040 0.352368 0.057 Uiso 1 1 calc R U . . .
H13D H 0.949420 -0.033656 0.366135 0.057 Uiso 1 1 calc R U . . .
C134 C 0.9001(3) -0.0893(5) 0.32707(13) 0.0462(15) Uani 1 1 d . . . . .
H13E H 0.855554 -0.058367 0.332286 0.055 Uiso 1 1 calc R U . . .
H13F H 0.894162 -0.161617 0.326892 0.055 Uiso 1 1 calc R U . . .
C135 C 0.9184(3) -0.0520(4) 0.29792(11) 0.0312(11) Uani 1 1 d . . . . .
H13G H 0.874584 -0.045356 0.283979 0.037 Uiso 1 1 calc R U . . .
H13H H 0.952408 -0.096916 0.289738 0.037 Uiso 1 1 calc R U . . .
B151 B 0.4836(2) 0.4962(4) 0.27885(11) 0.0183(10) Uani 1 1 d . . . . .
N151 N 0.55316(17) 0.5588(3) 0.27349(7) 0.0160(7) Uani 1 1 d . . . . .
C152 C 0.5553(2) 0.6479(3) 0.26154(9) 0.0197(9) Uani 1 1 d . . . . .
H152 H 0.511782 0.677880 0.253401 0.024 Uiso 1 1 calc R U . . .
C153 C 0.6192(2) 0.6971(3) 0.26077(10) 0.0229(10) Uani 1 1 d . . . . .
H153 H 0.619476 0.760981 0.252513 0.028 Uiso 1 1 calc R U . . .
C154 C 0.6835(2) 0.6532(3) 0.27212(10) 0.0218(10) Uani 1 1 d . . . . .
C155 C 0.7546(2) 0.7038(4) 0.27068(13) 0.0372(13) Uani 1 1 d . . . . .
H15A H 0.763232 0.750891 0.286640 0.056 Uiso 1 1 calc R U . . .
H15B H 0.753635 0.738615 0.252209 0.056 Uiso 1 1 calc R U . . .
H15C H 0.793180 0.654725 0.272261 0.056 Uiso 1 1 calc R U . . .
C156 C 0.6810(2) 0.5609(3) 0.28468(10) 0.0209(10) Uani 1 1 d . . . . .
H156 H 0.723750 0.529416 0.292995 0.025 Uiso 1 1 calc R U . . .
C157 C 0.6152(2) 0.5157(3) 0.28484(9) 0.0183(9) Uani 1 1 d . . . . .
C158 C 0.6000(2) 0.4179(3) 0.29548(9) 0.0192(9) Uani 1 1 d . . . . .
C159 C 0.6481(2) 0.3456(3) 0.30547(10) 0.0244(10) Uani 1 1 d . . . . .
H159 H 0.698338 0.357510 0.307092 0.029 Uiso 1 1 calc R U . . .
C160 C 0.6218(2) 0.2551(3) 0.31312(11) 0.0263(11) Uani 1 1 d . . . . .
C161 C 0.6734(3) 0.1742(4) 0.32421(14) 0.0456(15) Uani 1 1 d . . . . .
H16A H 0.722784 0.198885 0.325656 0.068 Uiso 1 1 calc R U . . .
H16B H 0.668118 0.118361 0.310813 0.068 Uiso 1 1 calc R U . . .
H16C H 0.662506 0.152864 0.343347 0.068 Uiso 1 1 calc R U . . .
C162 C 0.5474(2) 0.2415(4) 0.31028(11) 0.0285(11) Uani 1 1 d . . . . .
H162 H 0.528145 0.180196 0.315427 0.034 Uiso 1 1 calc R U . . .
C163 C 0.5019(2) 0.3164(3) 0.30006(10) 0.0233(10) Uani 1 1 d . . . . .
H163 H 0.451395 0.306594 0.298441 0.028 Uiso 1 1 calc R U . . .
N164 N 0.52804(18) 0.4028(3) 0.29239(8) 0.0191(8) Uani 1 1 d . . . . .
C171 C 0.4349(2) 0.4652(3) 0.24878(9) 0.0170(9) Uani 1 1 d . . . . .
C172 C 0.3585(2) 0.4568(3) 0.24588(10) 0.0205(9) Uani 1 1 d . . . . .
C173 C 0.3201(2) 0.4370(3) 0.21902(10) 0.0252(10) Uani 1 1 d . . . . .
H173 H 0.269131 0.435227 0.217593 0.030 Uiso 1 1 calc R U . . .
C174 C 0.3529(3) 0.4198(4) 0.19438(11) 0.0281(11) Uani 1 1 d . . . . .
C175 C 0.4272(3) 0.4203(4) 0.19751(10) 0.0279(11) Uani 1 1 d . . . . .
H175 H 0.451172 0.405352 0.181146 0.033 Uiso 1 1 calc R U . . .
C176 C 0.4684(2) 0.4418(3) 0.22361(9) 0.0210(9) Uani 1 1 d . . . . .
C177 C 0.3132(2) 0.4588(4) 0.27099(11) 0.0281(11) Uani 1 1 d . . . . .
H17A H 0.263170 0.443625 0.263862 0.042 Uiso 1 1 calc R U . . .
H17B H 0.315876 0.524330 0.279822 0.042 Uiso 1 1 calc R U . . .
H17C H 0.331528 0.409867 0.285453 0.042 Uiso 1 1 calc R U . . .
C178 C 0.3109(3) 0.3983(5) 0.16548(12) 0.0479(15) Uani 1 1 d . . . . .
H17D H 0.290780 0.459582 0.156933 0.072 Uiso 1 1 calc R U . . .
H17E H 0.271724 0.352538 0.168104 0.072 Uiso 1 1 calc R U . . .
H17F H 0.342739 0.368716 0.152611 0.072 Uiso 1 1 calc R U . . .
C179 C 0.5489(2) 0.4346(4) 0.22288(10) 0.0277(11) Uani 1 1 d . . . . .
H17G H 0.558717 0.400313 0.205248 0.042 Uiso 1 1 calc R U . . .
H17H H 0.570524 0.398109 0.239854 0.042 Uiso 1 1 calc R U . . .
H17I H 0.569582 0.500866 0.223070 0.042 Uiso 1 1 calc R U . . .
C181 C 0.4491(2) 0.5524(4) 0.30502(9) 0.0224(10) Uani 1 1 d . . . . .
H181 H 0.410758 0.508467 0.311072 0.027 Uiso 1 1 calc R U . . .
C182 C 0.5004(3) 0.5757(4) 0.33245(10) 0.0330(12) Uani 1 1 d . . . . .
H18A H 0.546297 0.603056 0.327341 0.040 Uiso 1 1 calc R U . . .
H18B H 0.510806 0.515798 0.344260 0.040 Uiso 1 1 calc R U . . .
C183 C 0.4603(3) 0.6522(4) 0.34899(12) 0.0426(14) Uani 1 1 d . . . . .
H18C H 0.441879 0.621364 0.365928 0.051 Uiso 1 1 calc R U . . .
H18D H 0.492982 0.706649 0.355869 0.051 Uiso 1 1 calc R U . . .
C184 C 0.3979(3) 0.6907(5) 0.32768(12) 0.0470(15) Uani 1 1 d . . . . .
H18E H 0.351388 0.664499 0.332427 0.056 Uiso 1 1 calc R U . . .
H18F H 0.396089 0.763458 0.327993 0.056 Uiso 1 1 calc R U . . .
C185 C 0.4143(3) 0.6537(4) 0.29846(10) 0.0300(11) Uani 1 1 d . . . . .
H18G H 0.447888 0.698536 0.289987 0.036 Uiso 1 1 calc R U . . .
H18H H 0.369802 0.647541 0.284871 0.036 Uiso 1 1 calc R U . . .
Br1 Br 0.59719(2) 0.87438(4) 0.56025(2) 0.02580(12) Uani 1 1 d . . . . .
Br2 Br 0.89215(3) 0.39612(4) 0.43847(2) 0.03427(14) Uani 1 1 d . . . . .
Br3 Br 1.15307(2) 0.92373(4) 0.19031(2) 0.02611(12) Uani 1 1 d . . . . .
Br4 Br 0.64272(3) 0.65476(4) 0.18801(2) 0.03358(13) Uani 1 1 d . . . . .
Cl1 Cl 0.18880(8) 0.02735(16) 0.36859(4) 0.0656(5) Uani 1 1 d . . . . .
Cl2 Cl 0.31195(11) -0.10441(14) 0.37404(5) 0.0815(6) Uani 1 1 d . . . . .
C201 C 0.2839(3) 0.0190(4) 0.37385(12) 0.0411(14) Uani 1 1 d . . . . .
H20A H 0.304225 0.054862 0.358165 0.049 Uiso 1 1 calc R U . . .
H20B H 0.302192 0.050328 0.392464 0.049 Uiso 1 1 calc R U . . .
Cl11 Cl 0.51657(15) -0.09686(18) 0.38569(5) 0.0972(8) Uani 1 1 d . . . . .
Cl12 Cl 0.55131(11) 0.10698(18) 0.37726(4) 0.0821(7) Uani 1 1 d . . . . .
C211 C 0.4819(3) 0.0209(5) 0.37725(13) 0.0508(16) Uani 1 1 d . . . . .
H21A H 0.453453 0.019668 0.357952 0.061 Uiso 1 1 calc R U . . .
H21B H 0.449556 0.040455 0.391624 0.061 Uiso 1 1 calc R U . . .
Cl21 Cl 0.70106(11) 0.4349(2) 0.37260(4) 0.0925(8) Uani 1 1 d . . . . .
Cl22 Cl 0.72788(15) 0.6406(2) 0.36506(5) 0.1075(9) Uani 1 1 d . . . . .
C221 C 0.7681(3) 0.5259(5) 0.37301(14) 0.0537(17) Uani 1 1 d . . . . .
H22A H 0.796554 0.528089 0.392306 0.064 Uiso 1 1 calc R U . . .
H22B H 0.801034 0.509974 0.358505 0.064 Uiso 1 1 calc R U . . .
C231 C 0.8778(4) 0.2636(5) 0.37219(12) 0.0504(16) Uani 1 1 d . . . . .
H23A H 0.864741 0.305078 0.388251 0.061 Uiso 1 1 calc R U . . .
H23B H 0.852311 0.289400 0.353919 0.061 Uiso 1 1 calc R U . . .
Cl31 Cl 0.85070(14) 0.14272(15) 0.37731(5) 0.0913(7) Uani 1 1 d . . . . .
Cl32 Cl 0.97276(10) 0.27063(14) 0.37077(4) 0.0642(5) Uani 1 1 d . . . . .
Cl41 Cl 0.93313(11) 0.65604(15) 0.37430(5) 0.0857(7) Uani 1 1 d . . . . .
Cl42 Cl 1.05786(8) 0.52762(16) 0.38139(4) 0.0690(5) Uani 1 1 d . . . . .
C241 C 0.9642(3) 0.5322(5) 0.37581(13) 0.0474(15) Uani 1 1 d . . . . .
H24A H 0.944188 0.497302 0.391747 0.057 Uiso 1 1 calc R U . . .
H24B H 0.946945 0.498416 0.357469 0.057 Uiso 1 1 calc R U . . .
Cl51 Cl 0.59875(13) 0.59134(15) 0.62718(5) 0.0854(6) Uani 1 1 d . . . . .
Cl52 Cl 0.72100(10) 0.71859(13) 0.62053(3) 0.0592(4) Uani 1 1 d . . . . .
C251 C 0.6269(3) 0.7122(4) 0.62167(13) 0.0473(15) Uani 1 1 d . . . . .
H25A H 0.613640 0.754555 0.637515 0.057 Uiso 1 1 calc R U . . .
H25B H 0.601817 0.737417 0.603248 0.057 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
B B 0.0013 0.0007 '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
N14 B1 N1 94.6(3) . . ?
N14 B1 C31 105.1(4) . . ?
N1 B1 C31 109.2(4) . . ?
N14 B1 C21 112.5(4) . . ?
N1 B1 C21 110.6(4) . . ?
C31 B1 C21 121.5(4) . . ?
C2 N1 C7 119.5(4) . . ?
C2 N1 B1 127.5(4) . . ?
C7 N1 B1 113.0(4) . . ?
N1 C2 C3 121.0(4) . . ?
N1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C6 C4 C3 117.9(4) . . ?
C6 C4 C5 121.5(4) . . ?
C3 C4 C5 120.7(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C4 118.9(4) . . ?
C7 C6 H6 120.5 . . ?
C4 C6 H6 120.5 . . ?
N1 C7 C6 122.3(4) . . ?
N1 C7 C8 109.3(4) . . ?
C6 C7 C8 128.2(4) . . ?
N14 C8 C9 122.6(4) . . ?
N14 C8 C7 109.0(4) . . ?
C9 C8 C7 128.3(4) . . ?
C8 C9 C10 119.1(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C12 117.6(4) . . ?
C9 C10 C11 120.5(4) . . ?
C12 C10 C11 121.9(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C10 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C10 C12 H12 119.8 . . ?
N14 C13 C12 121.2(4) . . ?
N14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 N14 C8 119.0(4) . . ?
C13 N14 B1 127.6(4) . . ?
C8 N14 B1 113.1(4) . . ?
C22 C21 C26 116.1(4) . . ?
C22 C21 B1 120.4(4) . . ?
C26 C21 B1 123.4(4) . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 C27 114.4(4) . . ?
C21 C22 C27 124.5(4) . . ?
C24 C23 C22 122.3(5) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C25 C24 C23 117.0(4) . . ?
C25 C24 C28 122.6(5) . . ?
C23 C24 C28 120.4(5) . . ?
C24 C25 C26 123.4(4) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C25 C26 C21 119.8(4) . . ?
C25 C26 C29 115.1(4) . . ?
C21 C26 C29 124.9(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C31 C32 100.6(4) . . ?
C35 C31 B1 116.9(4) . . ?
C32 C31 B1 117.4(4) . . ?
C35 C31 H31 107.0 . . ?
C32 C31 H31 107.0 . . ?
B1 C31 H31 107.0 . . ?
C33 C32 C31 103.7(4) . . ?
C33 C32 H32A 111.0 . . ?
C31 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C31 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C32 C33 C34 103.1(5) . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
C34 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
C33 C34 C35 106.9(4) . . ?
C33 C34 H34A 110.4 . . ?
C35 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
C35 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C31 C35 C34 105.5(4) . . ?
C31 C35 H35A 110.6 . . ?
C34 C35 H35A 110.6 . . ?
C31 C35 H35B 110.6 . . ?
C34 C35 H35B 110.6 . . ?
H35A C35 H35B 108.8 . . ?
N64 B51 N51 94.9(3) . . ?
N64 B51 C81 105.6(4) . . ?
N51 B51 C81 108.1(4) . . ?
N64 B51 C71 113.0(3) . . ?
N51 B51 C71 109.7(4) . . ?
C81 B51 C71 122.1(3) . . ?
C52 N51 C57 119.9(4) . . ?
C52 N51 B51 127.4(4) . . ?
C57 N51 B51 112.7(3) . . ?
N51 C52 C53 120.4(4) . . ?
N51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C54 120.8(4) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C56 118.0(4) . . ?
C53 C54 C55 121.7(5) . . ?
C56 C54 C55 120.2(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C54 118.8(4) . . ?
C57 C56 H56 120.6 . . ?
C54 C56 H56 120.6 . . ?
N51 C57 C56 122.0(4) . . ?
N51 C57 C58 109.7(4) . . ?
C56 C57 C58 128.2(4) . . ?
N64 C58 C59 121.7(4) . . ?
N64 C58 C57 109.6(4) . . ?
C59 C58 C57 128.6(4) . . ?
C58 C59 C60 119.2(4) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
C59 C60 C62 118.4(4) . . ?
C59 C60 C61 120.6(4) . . ?
C62 C60 C61 121.0(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C60 119.9(4) . . ?
C63 C62 H62 120.0 . . ?
C60 C62 H62 120.0 . . ?
N64 C63 C62 121.3(4) . . ?
N64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C63 N64 C58 119.5(4) . . ?
C63 N64 B51 127.7(3) . . ?
C58 N64 B51 112.6(3) . . ?
C72 C71 C76 115.8(4) . . ?
C72 C71 B51 120.6(3) . . ?
C76 C71 B51 123.5(4) . . ?
C73 C72 C71 121.4(4) . . ?
C73 C72 C77 113.9(4) . . ?
C71 C72 C77 124.6(4) . . ?
C74 C73 C72 122.0(4) . . ?
C74 C73 H73 119.0 . . ?
C72 C73 H73 119.0 . . ?
C73 C74 C75 117.2(4) . . ?
C73 C74 C78 120.6(5) . . ?
C75 C74 C78 122.2(4) . . ?
C74 C75 C76 123.2(4) . . ?
C74 C75 H75 118.4 . . ?
C76 C75 H75 118.4 . . ?
C75 C76 C71 120.2(4) . . ?
C75 C76 C79 115.0(4) . . ?
C71 C76 C79 124.5(4) . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C85 C81 C82 100.8(4) . . ?
C85 C81 B51 117.4(4) . . ?
C82 C81 B51 116.7(4) . . ?
C85 C81 H81 107.1 . . ?
C82 C81 H81 107.1 . . ?
B51 C81 H81 107.1 . . ?
C83 C82 C81 104.9(4) . . ?
C83 C82 H82A 110.8 . . ?
C81 C82 H82A 110.8 . . ?
C83 C82 H82B 110.8 . . ?
C81 C82 H82B 110.8 . . ?
H82A C82 H82B 108.8 . . ?
C84 C83 C82 106.7(4) . . ?
C84 C83 H83A 110.4 . . ?
C82 C83 H83A 110.4 . . ?
C84 C83 H83B 110.4 . . ?
C82 C83 H83B 110.4 . . ?
H83A C83 H83B 108.6 . . ?
C85 C84 C83 103.9(4) . . ?
C85 C84 H84A 111.0 . . ?
C83 C84 H84A 111.0 . . ?
C85 C84 H84B 111.0 . . ?
C83 C84 H84B 111.0 . . ?
H84A C84 H84B 109.0 . . ?
C84 C85 C81 103.8(4) . . ?
C84 C85 H85A 111.0 . . ?
C81 C85 H85A 111.0 . . ?
C84 C85 H85B 111.0 . . ?
C81 C85 H85B 111.0 . . ?
H85A C85 H85B 109.0 . . ?
N101 B101 N114 94.7(3) . . ?
N101 B101 C131 105.3(3) . . ?
N114 B101 C131 109.0(4) . . ?
N101 B101 C121 112.5(3) . . ?
N114 B101 C121 110.0(3) . . ?
C131 B101 C121 121.8(4) . . ?
C102 N101 C107 119.0(4) . . ?
C102 N101 B101 127.6(3) . . ?
C107 N101 B101 113.1(3) . . ?
N101 C102 C103 121.2(4) . . ?
N101 C102 H102 119.4 . . ?
C103 C102 H102 119.4 . . ?
C102 C103 C104 120.3(4) . . ?
C102 C103 H103 119.9 . . ?
C104 C103 H103 119.9 . . ?
C106 C104 C103 118.3(4) . . ?
C106 C104 C105 120.3(4) . . ?
C103 C104 C105 121.4(4) . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C104 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C107 C106 C104 118.9(4) . . ?
C107 C106 H106 120.6 . . ?
C104 C106 H106 120.6 . . ?
N101 C107 C106 122.3(4) . . ?
N101 C107 C108 108.9(4) . . ?
C106 C107 C108 128.7(4) . . ?
N114 C108 C109 122.3(4) . . ?
N114 C108 C107 109.3(4) . . ?
C109 C108 C107 128.2(4) . . ?
C108 C109 C110 118.7(4) . . ?
C108 C109 H109 120.6 . . ?
C110 C109 H109 120.6 . . ?
C109 C110 C112 117.9(4) . . ?
C109 C110 C111 121.4(4) . . ?
C112 C110 C111 120.7(4) . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C113 C112 C110 120.7(4) . . ?
C113 C112 H112 119.7 . . ?
C110 C112 H112 119.7 . . ?
N114 C113 C112 120.7(4) . . ?
N114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C113 N114 C108 119.7(4) . . ?
C113 N114 B101 127.4(3) . . ?
C108 N114 B101 113.0(3) . . ?
C122 C121 C126 115.9(4) . . ?
C122 C121 B101 123.6(4) . . ?
C126 C121 B101 120.5(4) . . ?
C123 C122 C121 120.3(4) . . ?
C123 C122 C127 114.5(4) . . ?
C121 C122 C127 124.8(4) . . ?
C124 C123 C122 123.0(4) . . ?
C124 C123 H123 118.5 . . ?
C122 C123 H123 118.5 . . ?
C123 C124 C125 117.3(4) . . ?
C123 C124 C128 122.3(4) . . ?
C125 C124 C128 120.4(5) . . ?
C124 C125 C126 122.0(4) . . ?
C124 C125 H125 119.0 . . ?
C126 C125 H125 119.0 . . ?
C125 C126 C121 121.3(4) . . ?
C125 C126 C129 114.0(4) . . ?
C121 C126 C129 124.6(4) . . ?
C122 C127 H12A 109.5 . . ?
C122 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C122 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C124 C128 H12D 109.5 . . ?
C124 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C124 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C126 C129 H12G 109.5 . . ?
C126 C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C126 C129 H12I 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C135 C131 C132 100.4(4) . . ?
C135 C131 B101 117.7(4) . . ?
C132 C131 B101 116.9(4) . . ?
C135 C131 H131 107.0 . . ?
C132 C131 H131 107.0 . . ?
B101 C131 H131 107.0 . . ?
C133 C132 C131 105.5(4) . . ?
C133 C132 H13A 110.6 . . ?
C131 C132 H13A 110.6 . . ?
C133 C132 H13B 110.6 . . ?
C131 C132 H13B 110.6 . . ?
H13A C132 H13B 108.8 . . ?
C134 C133 C132 107.1(4) . . ?
C134 C133 H13C 110.3 . . ?
C132 C133 H13C 110.3 . . ?
C134 C133 H13D 110.3 . . ?
C132 C133 H13D 110.3 . . ?
H13C C133 H13D 108.6 . . ?
C133 C134 C135 103.2(4) . . ?
C133 C134 H13E 111.1 . . ?
C135 C134 H13E 111.1 . . ?
C133 C134 H13F 111.1 . . ?
C135 C134 H13F 111.1 . . ?
H13E C134 H13F 109.1 . . ?
C134 C135 C131 103.8(4) . . ?
C134 C135 H13G 111.0 . . ?
C131 C135 H13G 111.0 . . ?
C134 C135 H13H 111.0 . . ?
C131 C135 H13H 111.0 . . ?
H13G C135 H13H 109.0 . . ?
N151 B151 N164 95.1(3) . . ?
N151 B151 C181 105.5(4) . . ?
N164 B151 C181 108.0(4) . . ?
N151 B151 C171 112.8(4) . . ?
N164 B151 C171 110.1(4) . . ?
C181 B151 C171 122.0(3) . . ?
C152 N151 C157 119.3(4) . . ?
C152 N151 B151 127.8(3) . . ?
C157 N151 B151 112.7(3) . . ?
N151 C152 C153 121.4(4) . . ?
N151 C152 H152 119.3 . . ?
C153 C152 H152 119.3 . . ?
C152 C153 C154 119.9(4) . . ?
C152 C153 H153 120.1 . . ?
C154 C153 H153 120.1 . . ?
C156 C154 C153 118.5(4) . . ?
C156 C154 C155 120.3(4) . . ?
C153 C154 C155 121.1(4) . . ?
C154 C155 H15A 109.5 . . ?
C154 C155 H15B 109.5 . . ?
H15A C155 H15B 109.5 . . ?
C154 C155 H15C 109.5 . . ?
H15A C155 H15C 109.5 . . ?
H15B C155 H15C 109.5 . . ?
C157 C156 C154 118.7(4) . . ?
C157 C156 H156 120.7 . . ?
C154 C156 H156 120.7 . . ?
N151 C157 C156 122.2(4) . . ?
N151 C157 C158 109.6(4) . . ?
C156 C157 C158 128.2(4) . . ?
N164 C158 C159 122.1(4) . . ?
N164 C158 C157 109.5(4) . . ?
C159 C158 C157 128.3(4) . . ?
C158 C159 C160 118.9(4) . . ?
C158 C159 H159 120.6 . . ?
C160 C159 H159 120.6 . . ?
C159 C160 C162 118.2(4) . . ?
C159 C160 C161 120.1(4) . . ?
C162 C160 C161 121.7(4) . . ?
C160 C161 H16A 109.5 . . ?
C160 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C160 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C163 C162 C160 120.3(4) . . ?
C163 C162 H162 119.8 . . ?
C160 C162 H162 119.8 . . ?
N164 C163 C162 120.7(4) . . ?
N164 C163 H163 119.6 . . ?
C162 C163 H163 119.6 . . ?
C163 N164 C158 119.7(4) . . ?
C163 N164 B151 127.6(3) . . ?
C158 N164 B151 112.6(3) . . ?
C172 C171 C176 115.9(4) . . ?
C172 C171 B151 123.8(4) . . ?
C176 C171 B151 120.3(4) . . ?
C173 C172 C171 120.5(4) . . ?
C173 C172 C177 114.6(4) . . ?
C171 C172 C177 124.7(4) . . ?
C174 C173 C172 122.9(4) . . ?
C174 C173 H173 118.5 . . ?
C172 C173 H173 118.5 . . ?
C173 C174 C175 116.8(4) . . ?
C173 C174 C178 122.5(4) . . ?
C175 C174 C178 120.7(5) . . ?
C174 C175 C176 122.8(5) . . ?
C174 C175 H175 118.6 . . ?
C176 C175 H175 118.6 . . ?
C175 C176 C171 120.7(4) . . ?
C175 C176 C179 114.8(4) . . ?
C171 C176 C179 124.5(4) . . ?
C172 C177 H17A 109.5 . . ?
C172 C177 H17B 109.5 . . ?
H17A C177 H17B 109.5 . . ?
C172 C177 H17C 109.5 . . ?
H17A C177 H17C 109.5 . . ?
H17B C177 H17C 109.5 . . ?
C174 C178 H17D 109.5 . . ?
C174 C178 H17E 109.5 . . ?
H17D C178 H17E 109.5 . . ?
C174 C178 H17F 109.5 . . ?
H17D C178 H17F 109.5 . . ?
H17E C178 H17F 109.5 . . ?
C176 C179 H17G 109.5 . . ?
C176 C179 H17H 109.5 . . ?
H17G C179 H17H 109.5 . . ?
C176 C179 H17I 109.5 . . ?
H17G C179 H17I 109.5 . . ?
H17H C179 H17I 109.5 . . ?
C185 C181 C182 100.9(4) . . ?
C185 C181 B151 117.8(4) . . ?
C182 C181 B151 116.9(4) . . ?
C185 C181 H181 106.8 . . ?
C182 C181 H181 106.8 . . ?
B151 C181 H181 106.8 . . ?
C181 C182 C183 105.1(4) . . ?
C181 C182 H18A 110.7 . . ?
C183 C182 H18A 110.7 . . ?
C181 C182 H18B 110.7 . . ?
C183 C182 H18B 110.7 . . ?
H18A C182 H18B 108.8 . . ?
C184 C183 C182 106.7(4) . . ?
C184 C183 H18C 110.4 . . ?
C182 C183 H18C 110.4 . . ?
C184 C183 H18D 110.4 . . ?
C182 C183 H18D 110.4 . . ?
H18C C183 H18D 108.6 . . ?
C185 C184 C183 104.3(4) . . ?
C185 C184 H18E 110.9 . . ?
C183 C184 H18E 110.9 . . ?
C185 C184 H18F 110.9 . . ?
C183 C184 H18F 110.9 . . ?
H18E C184 H18F 108.9 . . ?
C184 C185 C181 104.2(4) . . ?
C184 C185 H18G 110.9 . . ?
C181 C185 H18G 110.9 . . ?
C184 C185 H18H 110.9 . . ?
C181 C185 H18H 110.9 . . ?
H18G C185 H18H 108.9 . . ?
Cl2 C201 Cl1 110.9(3) . . ?
Cl2 C201 H20A 109.5 . . ?
Cl1 C201 H20A 109.5 . . ?
Cl2 C201 H20B 109.5 . . ?
Cl1 C201 H20B 109.5 . . ?
H20A C201 H20B 108.1 . . ?
Cl12 C211 Cl11 110.8(4) . . ?
Cl12 C211 H21A 109.5 . . ?
Cl11 C211 H21A 109.5 . . ?
Cl12 C211 H21B 109.5 . . ?
Cl11 C211 H21B 109.5 . . ?
H21A C211 H21B 108.1 . . ?
Cl22 C221 Cl21 109.5(4) . . ?
Cl22 C221 H22A 109.8 . . ?
Cl21 C221 H22A 109.8 . . ?
Cl22 C221 H22B 109.8 . . ?
Cl21 C221 H22B 109.8 . . ?
H22A C221 H22B 108.2 . . ?
Cl31 C231 Cl32 111.2(4) . . ?
Cl31 C231 H23A 109.4 . . ?
Cl32 C231 H23A 109.4 . . ?
Cl31 C231 H23B 109.4 . . ?
Cl32 C231 H23B 109.4 . . ?
H23A C231 H23B 108.0 . . ?
Cl42 C241 Cl41 111.0(3) . . ?
Cl42 C241 H24A 109.4 . . ?
Cl41 C241 H24A 109.4 . . ?
Cl42 C241 H24B 109.4 . . ?
Cl41 C241 H24B 109.4 . . ?
H24A C241 H24B 108.0 . . ?
Cl51 C251 Cl52 111.6(4) . . ?
Cl51 C251 H25A 109.3 . . ?
Cl52 C251 H25A 109.3 . . ?
Cl51 C251 H25B 109.3 . . ?
Cl52 C251 H25B 109.3 . . ?
H25A C251 H25B 108.0 . . ?
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
B1 N14 1.600(6) . ?
B1 N1 1.608(6) . ?
B1 C31 1.630(7) . ?
B1 C21 1.632(6) . ?
N1 C2 1.345(6) . ?
N1 C7 1.353(5) . ?
C2 C3 1.377(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(6) . ?
C3 H3 0.9500 . ?
C4 C6 1.394(6) . ?
C4 C5 1.508(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.382(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.467(6) . ?
C8 N14 1.354(5) . ?
C8 C9 1.370(6) . ?
C9 C10 1.396(7) . ?
C9 H9 0.9500 . ?
C10 C12 1.398(6) . ?
C10 C11 1.500(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.374(6) . ?
C12 H12 0.9500 . ?
C13 N14 1.342(6) . ?
C13 H13 0.9500 . ?
C21 C22 1.425(6) . ?
C21 C26 1.427(6) . ?
C22 C23 1.394(6) . ?
C22 C27 1.516(6) . ?
C23 C24 1.385(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(7) . ?
C24 C28 1.509(7) . ?
C25 C26 1.402(7) . ?
C25 H25 0.9500 . ?
C26 C29 1.520(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C35 1.536(7) . ?
C31 C32 1.543(7) . ?
C31 H31 1.0000 . ?
C32 C33 1.530(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.532(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.547(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
B51 N64 1.605(6) . ?
B51 N51 1.608(6) . ?
B51 C81 1.630(7) . ?
B51 C71 1.632(6) . ?
N51 C52 1.342(6) . ?
N51 C57 1.354(5) . ?
C52 C53 1.383(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(6) . ?
C53 H53 0.9500 . ?
C54 C56 1.395(7) . ?
C54 C55 1.501(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.386(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.453(6) . ?
C58 N64 1.357(5) . ?
C58 C59 1.381(6) . ?
C59 C60 1.388(6) . ?
C59 H59 0.9500 . ?
C60 C62 1.396(6) . ?
C60 C61 1.505(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.378(6) . ?
C62 H62 0.9500 . ?
C63 N64 1.339(5) . ?
C63 H63 0.9500 . ?
C71 C72 1.428(6) . ?
C71 C76 1.430(5) . ?
C72 C73 1.392(6) . ?
C72 C77 1.523(6) . ?
C73 C74 1.384(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.384(7) . ?
C74 C78 1.508(7) . ?
C75 C76 1.391(6) . ?
C75 H75 0.9500 . ?
C76 C79 1.518(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 C85 1.543(7) . ?
C81 C82 1.545(6) . ?
C81 H81 1.0000 . ?
C82 C83 1.545(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.541(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.527(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
B101 N101 1.598(5) . ?
B101 N114 1.606(6) . ?
B101 C131 1.628(7) . ?
B101 C121 1.632(6) . ?
N101 C102 1.341(6) . ?
N101 C107 1.360(5) . ?
C102 C103 1.377(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.393(6) . ?
C103 H103 0.9500 . ?
C104 C106 1.390(6) . ?
C104 C105 1.503(6) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 C107 1.375(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.466(6) . ?
C108 N114 1.357(5) . ?
C108 C109 1.382(6) . ?
C109 C110 1.395(6) . ?
C109 H109 0.9500 . ?
C110 C112 1.403(6) . ?
C110 C111 1.498(7) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C113 1.377(6) . ?
C112 H112 0.9500 . ?
C113 N114 1.342(6) . ?
C113 H113 0.9500 . ?
C121 C122 1.424(6) . ?
C121 C126 1.425(6) . ?
C122 C123 1.403(6) . ?
C122 C127 1.518(6) . ?
C123 C124 1.379(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.384(6) . ?
C124 C128 1.512(7) . ?
C125 C126 1.399(6) . ?
C125 H125 0.9500 . ?
C126 C129 1.521(6) . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C131 C135 1.543(7) . ?
C131 C132 1.548(6) . ?
C131 H131 1.0000 . ?
C132 C133 1.542(8) . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C133 C134 1.522(8) . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C134 C135 1.524(7) . ?
C134 H13E 0.9900 . ?
C134 H13F 0.9900 . ?
C135 H13G 0.9900 . ?
C135 H13H 0.9900 . ?
B151 N151 1.600(6) . ?
B151 N164 1.607(6) . ?
B151 C181 1.634(7) . ?
B151 C171 1.634(6) . ?
N151 C152 1.336(5) . ?
N151 C157 1.352(5) . ?
C152 C153 1.376(6) . ?
C152 H152 0.9500 . ?
C153 C154 1.392(6) . ?
C153 H153 0.9500 . ?
C154 C156 1.389(6) . ?
C154 C155 1.508(6) . ?
C155 H15A 0.9800 . ?
C155 H15B 0.9800 . ?
C155 H15C 0.9800 . ?
C156 C157 1.378(6) . ?
C156 H156 0.9500 . ?
C157 C158 1.460(6) . ?
C158 N164 1.354(5) . ?
C158 C159 1.378(6) . ?
C159 C160 1.387(6) . ?
C159 H159 0.9500 . ?
C160 C162 1.397(6) . ?
C160 C161 1.515(6) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C162 C163 1.378(7) . ?
C162 H162 0.9500 . ?
C163 N164 1.337(6) . ?
C163 H163 0.9500 . ?
C171 C172 1.426(6) . ?
C171 C176 1.428(6) . ?
C172 C173 1.394(6) . ?
C172 C177 1.522(6) . ?
C173 C174 1.382(7) . ?
C173 H173 0.9500 . ?
C174 C175 1.383(6) . ?
C174 C178 1.506(7) . ?
C175 C176 1.393(6) . ?
C175 H175 0.9500 . ?
C176 C179 1.515(6) . ?
C177 H17A 0.9800 . ?
C177 H17B 0.9800 . ?
C177 H17C 0.9800 . ?
C178 H17D 0.9800 . ?
C178 H17E 0.9800 . ?
C178 H17F 0.9800 . ?
C179 H17G 0.9800 . ?
C179 H17H 0.9800 . ?
C179 H17I 0.9800 . ?
C181 C185 1.539(7) . ?
C181 C182 1.539(6) . ?
C181 H181 1.0000 . ?
C182 C183 1.540(7) . ?
C182 H18A 0.9900 . ?
C182 H18B 0.9900 . ?
C183 C184 1.536(8) . ?
C183 H18C 0.9900 . ?
C183 H18D 0.9900 . ?
C184 C185 1.515(7) . ?
C184 H18E 0.9900 . ?
C184 H18F 0.9900 . ?
C185 H18G 0.9900 . ?
C185 H18H 0.9900 . ?
Cl1 C201 1.773(5) . ?
Cl2 C201 1.759(6) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
Cl11 C211 1.756(7) . ?
Cl12 C211 1.749(7) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
Cl21 C221 1.762(7) . ?
Cl22 C221 1.752(7) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C231 Cl31 1.746(7) . ?
C231 Cl32 1.790(7) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
Cl41 C241 1.781(7) . ?
Cl42 C241 1.745(6) . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
Cl51 C251 1.754(6) . ?
Cl52 C251 1.772(6) . ?
C251 H25A 0.9900 . ?
C251 H25B 0.9900 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N14 B1 N1 C2 171.4(4) . . . . ?
C31 B1 N1 C2 -80.9(5) . . . . ?
C21 B1 N1 C2 55.2(6) . . . . ?
N14 B1 N1 C7 -7.2(4) . . . . ?
C31 B1 N1 C7 100.5(4) . . . . ?
C21 B1 N1 C7 -123.4(4) . . . . ?
C7 N1 C2 C3 1.5(7) . . . . ?
B1 N1 C2 C3 -177.0(4) . . . . ?
N1 C2 C3 C4 -1.0(7) . . . . ?
C2 C3 C4 C6 -0.7(7) . . . . ?
C2 C3 C4 C5 178.1(5) . . . . ?
C3 C4 C6 C7 2.0(7) . . . . ?
C5 C4 C6 C7 -176.9(4) . . . . ?
C2 N1 C7 C6 -0.2(7) . . . . ?
B1 N1 C7 C6 178.5(4) . . . . ?
C2 N1 C7 C8 -176.0(4) . . . . ?
B1 N1 C7 C8 2.7(5) . . . . ?
C4 C6 C7 N1 -1.6(7) . . . . ?
C4 C6 C7 C8 173.4(4) . . . . ?
N1 C7 C8 N14 4.3(5) . . . . ?
C6 C7 C8 N14 -171.2(4) . . . . ?
N1 C7 C8 C9 -179.7(4) . . . . ?
C6 C7 C8 C9 4.8(8) . . . . ?
N14 C8 C9 C10 0.1(7) . . . . ?
C7 C8 C9 C10 -175.5(4) . . . . ?
C8 C9 C10 C12 -0.2(7) . . . . ?
C8 C9 C10 C11 178.0(5) . . . . ?
C9 C10 C12 C13 0.4(7) . . . . ?
C11 C10 C12 C13 -177.8(5) . . . . ?
C10 C12 C13 N14 -0.5(7) . . . . ?
C12 C13 N14 C8 0.4(7) . . . . ?
C12 C13 N14 B1 -172.9(4) . . . . ?
C9 C8 N14 C13 -0.2(7) . . . . ?
C7 C8 N14 C13 176.1(4) . . . . ?
C9 C8 N14 B1 174.1(4) . . . . ?
C7 C8 N14 B1 -9.7(5) . . . . ?
N1 B1 N14 C13 -176.4(4) . . . . ?
C31 B1 N14 C13 72.4(5) . . . . ?
C21 B1 N14 C13 -61.8(6) . . . . ?
N1 B1 N14 C8 10.0(4) . . . . ?
C31 B1 N14 C8 -101.3(4) . . . . ?
C21 B1 N14 C8 124.5(4) . . . . ?
N14 B1 C21 C22 -35.5(6) . . . . ?
N1 B1 C21 C22 68.8(5) . . . . ?
C31 B1 C21 C22 -161.3(4) . . . . ?
N14 B1 C21 C26 145.9(4) . . . . ?
N1 B1 C21 C26 -109.8(5) . . . . ?
C31 B1 C21 C26 20.1(7) . . . . ?
C26 C21 C22 C23 -5.7(7) . . . . ?
B1 C21 C22 C23 175.6(4) . . . . ?
C26 C21 C22 C27 172.6(4) . . . . ?
B1 C21 C22 C27 -6.1(7) . . . . ?
C21 C22 C23 C24 1.0(8) . . . . ?
C27 C22 C23 C24 -177.4(5) . . . . ?
C22 C23 C24 C25 2.5(8) . . . . ?
C22 C23 C24 C28 -179.5(5) . . . . ?
C23 C24 C25 C26 -1.0(8) . . . . ?
C28 C24 C25 C26 -179.0(5) . . . . ?
C24 C25 C26 C21 -3.9(7) . . . . ?
C24 C25 C26 C29 170.2(5) . . . . ?
C22 C21 C26 C25 7.0(6) . . . . ?
B1 C21 C26 C25 -174.3(4) . . . . ?
C22 C21 C26 C29 -166.5(4) . . . . ?
B1 C21 C26 C29 12.2(7) . . . . ?
N14 B1 C31 C35 49.5(5) . . . . ?
N1 B1 C31 C35 -50.9(5) . . . . ?
C21 B1 C31 C35 178.6(4) . . . . ?
N14 B1 C31 C32 -70.2(5) . . . . ?
N1 B1 C31 C32 -170.7(4) . . . . ?
C21 B1 C31 C32 58.9(6) . . . . ?
C35 C31 C32 C33 45.1(5) . . . . ?
B1 C31 C32 C33 173.2(4) . . . . ?
C31 C32 C33 C34 -38.9(5) . . . . ?
C32 C33 C34 C35 17.4(6) . . . . ?
C32 C31 C35 C34 -33.6(5) . . . . ?
B1 C31 C35 C34 -162.0(4) . . . . ?
C33 C34 C35 C31 10.5(6) . . . . ?
N64 B51 N51 C52 175.0(4) . . . . ?
C81 B51 N51 C52 -76.8(5) . . . . ?
C71 B51 N51 C52 58.5(5) . . . . ?
N64 B51 N51 C57 -4.1(4) . . . . ?
C81 B51 N51 C57 104.1(4) . . . . ?
C71 B51 N51 C57 -120.6(4) . . . . ?
C57 N51 C52 C53 0.9(7) . . . . ?
B51 N51 C52 C53 -178.1(4) . . . . ?
N51 C52 C53 C54 -0.4(7) . . . . ?
C52 C53 C54 C56 -0.3(7) . . . . ?
C52 C53 C54 C55 179.2(5) . . . . ?
C53 C54 C56 C57 0.4(7) . . . . ?
C55 C54 C56 C57 -179.1(5) . . . . ?
C52 N51 C57 C56 -0.8(7) . . . . ?
B51 N51 C57 C56 178.4(4) . . . . ?
C52 N51 C57 C58 -178.7(4) . . . . ?
B51 N51 C57 C58 0.5(5) . . . . ?
C54 C56 C57 N51 0.2(7) . . . . ?
C54 C56 C57 C58 177.6(5) . . . . ?
N51 C57 C58 N64 4.2(5) . . . . ?
C56 C57 C58 N64 -173.4(4) . . . . ?
N51 C57 C58 C59 -178.9(4) . . . . ?
C56 C57 C58 C59 3.5(8) . . . . ?
N64 C58 C59 C60 -0.1(7) . . . . ?
C57 C58 C59 C60 -176.7(4) . . . . ?
C58 C59 C60 C62 -0.2(7) . . . . ?
C58 C59 C60 C61 177.6(4) . . . . ?
C59 C60 C62 C63 0.5(7) . . . . ?
C61 C60 C62 C63 -177.3(4) . . . . ?
C60 C62 C63 N64 -0.6(7) . . . . ?
C62 C63 N64 C58 0.3(6) . . . . ?
C62 C63 N64 B51 -174.5(4) . . . . ?
C59 C58 N64 C63 0.0(6) . . . . ?
C57 C58 N64 C63 177.2(4) . . . . ?
C59 C58 N64 B51 175.6(4) . . . . ?
C57 C58 N64 B51 -7.3(5) . . . . ?
N51 B51 N64 C63 -178.1(4) . . . . ?
C81 B51 N64 C63 71.5(5) . . . . ?
C71 B51 N64 C63 -64.3(6) . . . . ?
N51 B51 N64 C58 6.8(4) . . . . ?
C81 B51 N64 C58 -103.6(4) . . . . ?
C71 B51 N64 C58 120.6(4) . . . . ?
N64 B51 C71 C72 -34.9(6) . . . . ?
N51 B51 C71 C72 69.7(5) . . . . ?
C81 B51 C71 C72 -162.5(4) . . . . ?
N64 B51 C71 C76 147.9(4) . . . . ?
N51 B51 C71 C76 -107.6(4) . . . . ?
C81 B51 C71 C76 20.2(7) . . . . ?
C76 C71 C72 C73 -3.5(6) . . . . ?
B51 C71 C72 C73 179.0(4) . . . . ?
C76 C71 C72 C77 173.6(4) . . . . ?
B51 C71 C72 C77 -3.9(7) . . . . ?
C71 C72 C73 C74 0.0(7) . . . . ?
C77 C72 C73 C74 -177.4(5) . . . . ?
C72 C73 C74 C75 2.0(7) . . . . ?
C72 C73 C74 C78 179.6(5) . . . . ?
C73 C74 C75 C76 -0.3(7) . . . . ?
C78 C74 C75 C76 -177.8(5) . . . . ?
C74 C75 C76 C71 -3.4(7) . . . . ?
C74 C75 C76 C79 171.1(4) . . . . ?
C72 C71 C76 C75 5.1(6) . . . . ?
B51 C71 C76 C75 -177.5(4) . . . . ?
C72 C71 C76 C79 -168.9(4) . . . . ?
B51 C71 C76 C79 8.5(7) . . . . ?
N64 B51 C81 C85 -69.4(5) . . . . ?
N51 B51 C81 C85 -170.0(4) . . . . ?
C71 B51 C81 C85 61.4(6) . . . . ?
N64 B51 C81 C82 50.3(5) . . . . ?
N51 B51 C81 C82 -50.3(5) . . . . ?
C71 B51 C81 C82 -178.9(4) . . . . ?
C85 C81 C82 C83 -35.9(5) . . . . ?
B51 C81 C82 C83 -164.2(4) . . . . ?
C81 C82 C83 C84 14.4(6) . . . . ?
C82 C83 C84 C85 13.3(6) . . . . ?
C83 C84 C85 C81 -36.3(5) . . . . ?
C82 C81 C85 C84 44.9(5) . . . . ?
B51 C81 C85 C84 172.7(4) . . . . ?
N114 B101 N101 C102 -176.7(4) . . . . ?
C131 B101 N101 C102 72.1(5) . . . . ?
C121 B101 N101 C102 -62.8(5) . . . . ?
N114 B101 N101 C107 9.5(4) . . . . ?
C131 B101 N101 C107 -101.7(4) . . . . ?
C121 B101 N101 C107 123.4(4) . . . . ?
C107 N101 C102 C103 0.0(6) . . . . ?
B101 N101 C102 C103 -173.5(4) . . . . ?
N101 C102 C103 C104 -0.2(7) . . . . ?
C102 C103 C104 C106 0.2(7) . . . . ?
C102 C103 C104 C105 -178.2(4) . . . . ?
C103 C104 C106 C107 0.0(7) . . . . ?
C105 C104 C106 C107 178.5(4) . . . . ?
C102 N101 C107 C106 0.2(6) . . . . ?
B101 N101 C107 C106 174.6(4) . . . . ?
C102 N101 C107 C108 176.5(4) . . . . ?
B101 N101 C107 C108 -9.1(5) . . . . ?
C104 C106 C107 N101 -0.2(7) . . . . ?
C104 C106 C107 C108 -175.8(4) . . . . ?
N101 C107 C108 N114 4.0(5) . . . . ?
C106 C107 C108 N114 -180.0(4) . . . . ?
N101 C107 C108 C109 -172.1(4) . . . . ?
C106 C107 C108 C109 4.0(8) . . . . ?
N114 C108 C109 C110 -2.5(7) . . . . ?
C107 C108 C109 C110 173.1(4) . . . . ?
C108 C109 C110 C112 3.3(7) . . . . ?
C108 C109 C110 C111 -177.0(4) . . . . ?
C109 C110 C112 C113 -2.1(7) . . . . ?
C111 C110 C112 C113 178.2(4) . . . . ?
C110 C112 C113 N114 -0.1(7) . . . . ?
C112 C113 N114 C108 1.1(6) . . . . ?
C112 C113 N114 B101 -177.5(4) . . . . ?
C109 C108 N114 C113 0.2(6) . . . . ?
C107 C108 N114 C113 -176.1(4) . . . . ?
C109 C108 N114 B101 179.0(4) . . . . ?
C107 C108 N114 B101 2.7(5) . . . . ?
N101 B101 N114 C113 171.7(4) . . . . ?
C131 B101 N114 C113 -80.2(5) . . . . ?
C121 B101 N114 C113 55.8(5) . . . . ?
N101 B101 N114 C108 -6.9(4) . . . . ?
C131 B101 N114 C108 101.1(4) . . . . ?
C121 B101 N114 C108 -122.9(4) . . . . ?
N101 B101 C121 C122 146.8(4) . . . . ?
N114 B101 C121 C122 -109.0(4) . . . . ?
C131 B101 C121 C122 20.4(6) . . . . ?
N101 B101 C121 C126 -35.0(5) . . . . ?
N114 B101 C121 C126 69.2(5) . . . . ?
C131 B101 C121 C126 -161.4(4) . . . . ?
C126 C121 C122 C123 4.6(6) . . . . ?
B101 C121 C122 C123 -177.2(4) . . . . ?
C126 C121 C122 C127 -168.4(4) . . . . ?
B101 C121 C122 C127 9.8(7) . . . . ?
C121 C122 C123 C124 -3.2(7) . . . . ?
C127 C122 C123 C124 170.5(4) . . . . ?
C122 C123 C124 C125 -0.2(7) . . . . ?
C122 C123 C124 C128 -177.8(5) . . . . ?
C123 C124 C125 C126 2.0(7) . . . . ?
C128 C124 C125 C126 179.6(5) . . . . ?
C124 C125 C126 C121 -0.4(7) . . . . ?
C124 C125 C126 C129 -177.1(5) . . . . ?
C122 C121 C126 C125 -2.9(6) . . . . ?
B101 C121 C126 C125 178.8(4) . . . . ?
C122 C121 C126 C129 173.5(4) . . . . ?
B101 C121 C126 C129 -4.8(7) . . . . ?
N101 B101 C131 C135 -69.8(5) . . . . ?
N114 B101 C131 C135 -170.5(4) . . . . ?
C121 B101 C131 C135 59.7(6) . . . . ?
N101 B101 C131 C132 49.8(5) . . . . ?
N114 B101 C131 C132 -50.9(5) . . . . ?
C121 B101 C131 C132 179.4(4) . . . . ?
C135 C131 C132 C133 -31.9(5) . . . . ?
B101 C131 C132 C133 -160.5(4) . . . . ?
C131 C132 C133 C134 8.4(6) . . . . ?
C132 C133 C134 C135 19.2(6) . . . . ?
C133 C134 C135 C131 -40.0(5) . . . . ?
C132 C131 C135 C134 44.5(5) . . . . ?
B101 C131 C135 C134 172.5(4) . . . . ?
N164 B151 N151 C152 178.4(4) . . . . ?
C181 B151 N151 C152 -71.3(5) . . . . ?
C171 B151 N151 C152 64.0(6) . . . . ?
N164 B151 N151 C157 -7.0(4) . . . . ?
C181 B151 N151 C157 103.3(4) . . . . ?
C171 B151 N151 C157 -121.3(4) . . . . ?
C157 N151 C152 C153 -0.6(6) . . . . ?
B151 N151 C152 C153 173.8(4) . . . . ?
N151 C152 C153 C154 1.2(7) . . . . ?
C152 C153 C154 C156 -1.6(7) . . . . ?
C152 C153 C154 C155 177.9(4) . . . . ?
C153 C154 C156 C157 1.3(7) . . . . ?
C155 C154 C156 C157 -178.1(4) . . . . ?
C152 N151 C157 C156 0.4(6) . . . . ?
B151 N151 C157 C156 -174.8(4) . . . . ?
C152 N151 C157 C158 -177.6(4) . . . . ?
B151 N151 C157 C158 7.2(5) . . . . ?
C154 C156 C157 N151 -0.7(7) . . . . ?
C154 C156 C157 C158 176.8(4) . . . . ?
N151 C157 C158 N164 -3.9(5) . . . . ?
C156 C157 C158 N164 178.3(4) . . . . ?
N151 C157 C158 C159 171.8(4) . . . . ?
C156 C157 C158 C159 -6.0(8) . . . . ?
N164 C158 C159 C160 -1.3(7) . . . . ?
C157 C158 C159 C160 -176.4(5) . . . . ?
C158 C159 C160 C162 0.1(7) . . . . ?
C158 C159 C160 C161 -179.9(5) . . . . ?
C159 C160 C162 C163 0.2(7) . . . . ?
C161 C160 C162 C163 -179.8(5) . . . . ?
C160 C162 C163 N164 0.8(7) . . . . ?
C162 C163 N164 C158 -1.9(7) . . . . ?
C162 C163 N164 B151 177.2(4) . . . . ?
C159 C158 N164 C163 2.2(7) . . . . ?
C157 C158 N164 C163 178.2(4) . . . . ?
C159 C158 N164 B151 -177.0(4) . . . . ?
C157 C158 N164 B151 -1.0(5) . . . . ?
N151 B151 N164 C163 -174.6(4) . . . . ?
C181 B151 N164 C163 77.3(5) . . . . ?
C171 B151 N164 C163 -58.1(6) . . . . ?
N151 B151 N164 C158 4.5(4) . . . . ?
C181 B151 N164 C158 -103.5(4) . . . . ?
C171 B151 N164 C158 121.1(4) . . . . ?
N151 B151 C171 C172 -146.4(4) . . . . ?
N164 B151 C171 C172 108.7(4) . . . . ?
C181 B151 C171 C172 -19.4(7) . . . . ?
N151 B151 C171 C176 35.4(5) . . . . ?
N164 B151 C171 C176 -69.4(5) . . . . ?
C181 B151 C171 C176 162.5(4) . . . . ?
C176 C171 C172 C173 -6.5(6) . . . . ?
B151 C171 C172 C173 175.3(4) . . . . ?
C176 C171 C172 C177 167.8(4) . . . . ?
B151 C171 C172 C177 -10.4(7) . . . . ?
C171 C172 C173 C174 3.3(7) . . . . ?
C177 C172 C173 C174 -171.6(4) . . . . ?
C172 C173 C174 C175 1.7(7) . . . . ?
C172 C173 C174 C178 179.9(5) . . . . ?
C173 C174 C175 C176 -3.2(7) . . . . ?
C178 C174 C175 C176 178.6(5) . . . . ?
C174 C175 C176 C171 -0.3(7) . . . . ?
C174 C175 C176 C179 177.7(5) . . . . ?
C172 C171 C176 C175 5.0(6) . . . . ?
B151 C171 C176 C175 -176.7(4) . . . . ?
C172 C171 C176 C179 -172.7(4) . . . . ?
B151 C171 C176 C179 5.6(7) . . . . ?
N151 B151 C181 C185 69.5(5) . . . . ?
N164 B151 C181 C185 170.3(4) . . . . ?
C171 B151 C181 C185 -60.7(6) . . . . ?
N151 B151 C181 C182 -50.9(5) . . . . ?
N164 B151 C181 C182 49.9(5) . . . . ?
C171 B151 C181 C182 178.8(4) . . . . ?
C185 C181 C182 C183 35.3(5) . . . . ?
B151 C181 C182 C183 164.3(4) . . . . ?
C181 C182 C183 C184 -14.6(6) . . . . ?
C182 C183 C184 C185 -12.6(6) . . . . ?
C183 C184 C185 C181 35.2(6) . . . . ?
C182 C181 C185 C184 -43.8(5) . . . . ?
B151 C181 C185 C184 -172.2(4) . . . . ?
