#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:15:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000556.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_7000556
loop_
_publ_author_name
'Weber, Lothar'
'Werner, Vanessa'
'Fox, Mark A.'
'Marder, Todd B.'
'Schwedler, Stefanie'
'Brockhinke, Andreas'
'Stammler, Hans-Georg'
'Neumann, Beate'
_publ_section_title
;
 Synthetic, structural, photophysical and computational studies of
 π-conjugated bis- and tris-1,3,2-benzodiazaboroles and related
 bis(boryl) dithiophenes
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1339
_journal_paper_doi               10.1039/b815931a
_journal_year                    2009
_chemical_formula_moiety         'C54 H57 B3 N6, 4 (C H2 Cl2)'
_chemical_formula_sum            'C58 H65 B3 Cl8 N6'
_chemical_formula_weight         1162.19
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.039(7)
_cell_angle_beta                 96.110(9)
_cell_angle_gamma                101.902(9)
_cell_formula_units_Z            2
_cell_length_a                   12.3528(12)
_cell_length_b                   14.9195(14)
_cell_length_c                   18.265(2)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.795
_cell_measurement_theta_min      3.903
_cell_volume                     2939.0(6)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_data_reduction
'EVALCCD (Duisenberg,1998,Thesis.Utrecht University.'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60087
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.8935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS - Bruker Nonius - V2.10'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.893
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         13396
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0651P)²+5.3598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                9667
_reflns_number_total             13396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815931a.txt
_cod_data_source_block           compound3c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2939.1(5)
_cod_database_code               7000556
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.85468(18) 0.99727(16) 1.46974(13) 0.0200(4) Uani 1 1 d . . .
N2 N 0.87279(18) 1.09075(16) 1.39645(13) 0.0212(4) Uani 1 1 d . . .
N3 N 0.77278(19) 0.48077(17) 0.58774(13) 0.0236(5) Uani 1 1 d . . .
N4 N 0.65944(18) 0.31860(17) 0.54590(13) 0.0218(5) Uani 1 1 d . . .
N5 N 0.31258(19) -0.04606(16) 1.02769(13) 0.0215(5) Uani 1 1 d . . .
N6 N 0.27128(19) 0.06038(16) 1.14672(13) 0.0218(5) Uani 1 1 d . . .
B1 B 0.8356(2) 0.9888(2) 1.38813(18) 0.0207(6) Uani 1 1 d . . .
B2 B 0.7167(3) 0.4121(2) 0.61733(18) 0.0216(6) Uani 1 1 d . . .
B3 B 0.3243(3) 0.0593(2) 1.08025(18) 0.0210(6) Uani 1 1 d . . .
C1 C 0.9027(2) 1.0999(2) 1.52448(16) 0.0224(5) Uani 1 1 d . . .
C2 C 0.9394(2) 1.1466(2) 1.60951(17) 0.0279(6) Uani 1 1 d . . .
H2 H 0.9321 1.1078 1.6399 0.034 Uiso 1 1 calc R . .
C3 C 0.9872(3) 1.2520(2) 1.64861(19) 0.0362(7) Uani 1 1 d . . .
H3 H 1.0143 1.2855 1.7064 0.043 Uiso 1 1 calc R . .
C4 C 0.9958(3) 1.3088(2) 1.6041(2) 0.0386(7) Uani 1 1 d . . .
H4 H 1.0276 1.3806 1.6324 0.046 Uiso 1 1 calc R . .
C5 C 0.9591(3) 1.2631(2) 1.51920(18) 0.0295(6) Uani 1 1 d . . .
H5 H 0.9650 1.3025 1.4893 0.035 Uiso 1 1 calc R . .
C6 C 0.9132(2) 1.15711(19) 1.47948(16) 0.0227(5) Uani 1 1 d . . .
C7 C 0.8349(2) 0.9170(2) 1.49766(16) 0.0223(5) Uani 1 1 d . . .
H7A H 0.9014 0.9304 1.5398 0.027 Uiso 1 1 calc R . .
H7B H 0.8270 0.8503 1.4508 0.027 Uiso 1 1 calc R . .
C8 C 0.7294(3) 0.9115(2) 1.53332(19) 0.0306(6) Uani 1 1 d . . .
H8A H 0.7388 0.9759 1.5818 0.046 Uiso 1 1 calc R . .
H8B H 0.7178 0.8552 1.5490 0.046 Uiso 1 1 calc R . .
H8C H 0.6636 0.8997 1.4922 0.046 Uiso 1 1 calc R . .
C9 C 0.8755(2) 1.1259(2) 1.33236(17) 0.0254(6) Uani 1 1 d . . .
H9A H 0.8517 1.1896 1.3503 0.030 Uiso 1 1 calc R . .
H9B H 0.8208 1.0738 1.2817 0.030 Uiso 1 1 calc R . .
C10 C 0.9931(3) 1.1455(2) 1.3134(2) 0.0328(7) Uani 1 1 d . . .
H10A H 1.0471 1.1987 1.3628 0.049 Uiso 1 1 calc R . .
H10B H 0.9909 1.1678 1.2698 0.049 Uiso 1 1 calc R . .
H10C H 1.0169 1.0825 1.2953 0.049 Uiso 1 1 calc R . .
C11 C 0.7878(2) 0.88756(19) 1.30726(16) 0.0203(5) Uani 1 1 d . . .
C12 C 0.8446(2) 0.8623(2) 1.24221(16) 0.0229(5) Uani 1 1 d . . .
H12 H 0.9099 0.9112 1.2452 0.028 Uiso 1 1 calc R . .
C13 C 0.8088(2) 0.7682(2) 1.17356(16) 0.0227(5) Uani 1 1 d . . .
H13 H 0.8508 0.7535 1.1315 0.027 Uiso 1 1 calc R . .
C14 C 0.7112(2) 0.69488(19) 1.16598(15) 0.0203(5) Uani 1 1 d . . .
C15 C 0.6506(2) 0.72054(19) 1.22840(16) 0.0210(5) Uani 1 1 d . . .
H15 H 0.5822 0.6733 1.2234 0.025 Uiso 1 1 calc R . .
C16 C 0.6885(2) 0.81390(19) 1.29765(15) 0.0209(5) Uani 1 1 d . . .
H16 H 0.6464 0.8285 1.3397 0.025 Uiso 1 1 calc R . .
C17 C 0.7515(2) 0.4300(2) 0.50231(16) 0.0248(6) Uani 1 1 d . . .
C18 C 0.7843(3) 0.4632(3) 0.44474(18) 0.0318(6) Uani 1 1 d . . .
H18 H 0.8316 0.5299 0.4613 0.038 Uiso 1 1 calc R . .
C19 C 0.7447(3) 0.3943(3) 0.36159(19) 0.0389(8) Uani 1 1 d . . .
H19 H 0.7660 0.4148 0.3211 0.047 Uiso 1 1 calc R . .
C20 C 0.6757(3) 0.2975(3) 0.33725(18) 0.0376(8) Uani 1 1 d . . .
H20 H 0.6499 0.2529 0.2804 0.045 Uiso 1 1 calc R . .
C21 C 0.6429(3) 0.2637(2) 0.39397(17) 0.0316(7) Uani 1 1 d . . .
H21 H 0.5954 0.1968 0.3767 0.038 Uiso 1 1 calc R . .
C22 C 0.6816(2) 0.3304(2) 0.47673(16) 0.0249(6) Uani 1 1 d . . .
C23 C 0.8505(2) 0.5833(2) 0.63275(18) 0.0272(6) Uani 1 1 d . . .
H23A H 0.8433 0.6117 0.6908 0.033 Uiso 1 1 calc R . .
H23B H 0.8290 0.6280 0.6093 0.033 Uiso 1 1 calc R . .
C24 C 0.9727(3) 0.5836(2) 0.6292(2) 0.0353(7) Uani 1 1 d . . .
H24A H 0.9940 0.5386 0.6516 0.053 Uiso 1 1 calc R . .
H24B H 1.0219 0.6532 0.6617 0.053 Uiso 1 1 calc R . .
H24C H 0.9811 0.5592 0.5721 0.053 Uiso 1 1 calc R . .
C25 C 0.5817(2) 0.2252(2) 0.53797(17) 0.0264(6) Uani 1 1 d . . .
H25A H 0.5154 0.2038 0.4931 0.032 Uiso 1 1 calc R . .
H25B H 0.5541 0.2398 0.5895 0.032 Uiso 1 1 calc R . .
C26 C 0.6359(3) 0.1376(2) 0.52014(19) 0.0306(6) Uani 1 1 d . . .
H26A H 0.6655 0.1240 0.4701 0.046 Uiso 1 1 calc R . .
H26B H 0.5790 0.0763 0.5125 0.046 Uiso 1 1 calc R . .
H26C H 0.6980 0.1561 0.5663 0.046 Uiso 1 1 calc R . .
C27 C 0.7100(2) 0.43378(19) 0.70788(15) 0.0206(5) Uani 1 1 d . . .
C28 C 0.7151(2) 0.3593(2) 0.73559(16) 0.0224(5) Uani 1 1 d . . .
H28 H 0.7282 0.2972 0.7000 0.027 Uiso 1 1 calc R . .
C29 C 0.7013(2) 0.37457(19) 0.81400(16) 0.0226(5) Uani 1 1 d . . .
H29 H 0.7054 0.3228 0.8309 0.027 Uiso 1 1 calc R . .
C30 C 0.6815(2) 0.46480(19) 0.86836(15) 0.0200(5) Uani 1 1 d . . .
C31 C 0.6768(2) 0.5397(2) 0.84146(16) 0.0216(5) Uani 1 1 d . . .
H31 H 0.6638 0.6019 0.8772 0.026 Uiso 1 1 calc R . .
C32 C 0.6908(2) 0.5239(2) 0.76310(16) 0.0216(5) Uani 1 1 d . . .
H32 H 0.6872 0.5760 0.7464 0.026 Uiso 1 1 calc R . .
C33 C 0.2578(2) -0.1052(2) 1.06236(16) 0.0238(5) Uani 1 1 d . . .
C34 C 0.2274(3) -0.2107(2) 1.03560(18) 0.0280(6) Uani 1 1 d . . .
H34 H 0.2448 -0.2548 0.9865 0.034 Uiso 1 1 calc R . .
C35 C 0.1709(3) -0.2496(2) 1.08287(19) 0.0314(6) Uani 1 1 d . . .
H35 H 0.1494 -0.3212 1.0655 0.038 Uiso 1 1 calc R . .
C36 C 0.1454(3) -0.1855(2) 1.15509(19) 0.0315(6) Uani 1 1 d . . .
H36 H 0.1067 -0.2141 1.1861 0.038 Uiso 1 1 calc R . .
C37 C 0.1758(2) -0.0796(2) 1.18269(18) 0.0284(6) Uani 1 1 d . . .
H37 H 0.1585 -0.0360 1.2320 0.034 Uiso 1 1 calc R . .
C38 C 0.2322(2) -0.0400(2) 1.13577(16) 0.0225(5) Uani 1 1 d . . .
C39 C 0.2493(2) 0.1453(2) 1.21372(17) 0.0263(6) Uani 1 1 d . . .
H39A H 0.1692 0.1259 1.2174 0.032 Uiso 1 1 calc R . .
H39B H 0.2607 0.2047 1.2011 0.032 Uiso 1 1 calc R . .
C40 C 0.3246(3) 0.1764(2) 1.29608(18) 0.0370(7) Uani 1 1 d . . .
H40A H 0.3191 0.1165 1.3068 0.056 Uiso 1 1 calc R . .
H40B H 0.3002 0.2281 1.3394 0.056 Uiso 1 1 calc R . .
H40C H 0.4033 0.2047 1.2954 0.056 Uiso 1 1 calc R . .
C41 C 0.3470(2) -0.0933(2) 0.94994(17) 0.0265(6) Uani 1 1 d . . .
H41A H 0.3801 -0.1484 0.9497 0.032 Uiso 1 1 calc R . .
H41B H 0.4063 -0.0416 0.9448 0.032 Uiso 1 1 calc R . .
C42 C 0.2478(3) -0.1376(2) 0.87643(17) 0.0329(7) Uani 1 1 d . . .
H42A H 0.1882 -0.1877 0.8819 0.049 Uiso 1 1 calc R . .
H42B H 0.2738 -0.1709 0.8258 0.049 Uiso 1 1 calc R . .
H42C H 0.2177 -0.0826 0.8745 0.049 Uiso 1 1 calc R . .
C43 C 0.3885(2) 0.15378(19) 1.06971(16) 0.0199(5) Uani 1 1 d . . .
C44 C 0.4661(2) 0.23788(19) 1.13609(16) 0.0207(5) Uani 1 1 d . . .
H44 H 0.4745 0.2392 1.1888 0.025 Uiso 1 1 calc R . .
C45 C 0.5309(2) 0.31930(19) 1.12686(15) 0.0202(5) Uani 1 1 d . . .
H45 H 0.5836 0.3741 1.1729 0.024 Uiso 1 1 calc R . .
C46 C 0.5191(2) 0.32120(19) 1.05044(15) 0.0189(5) Uani 1 1 d . . .
C47 C 0.4408(2) 0.23856(19) 0.98421(15) 0.0211(5) Uani 1 1 d . . .
H47 H 0.4307 0.2384 0.9319 0.025 Uiso 1 1 calc R . .
C48 C 0.3779(2) 0.15689(19) 0.99366(16) 0.0214(5) Uani 1 1 d . . .
H48 H 0.3262 0.1016 0.9473 0.026 Uiso 1 1 calc R . .
C49 C 0.6752(2) 0.59148(19) 1.09486(16) 0.0207(5) Uani 1 1 d . . .
C50 C 0.6965(2) 0.57679(19) 1.01777(15) 0.0200(5) Uani 1 1 d . . .
H50 H 0.7346 0.6337 1.0104 0.024 Uiso 1 1 calc R . .
C51 C 0.6629(2) 0.47985(19) 0.95131(15) 0.0197(5) Uani 1 1 d . . .
C52 C 0.6080(2) 0.39694(19) 0.96350(15) 0.0206(5) Uani 1 1 d . . .
H52 H 0.5864 0.3305 0.9191 0.025 Uiso 1 1 calc R . .
C53 C 0.5844(2) 0.40969(19) 1.03964(15) 0.0194(5) Uani 1 1 d . . .
C54 C 0.6189(2) 0.50739(18) 1.10480(15) 0.0196(5) Uani 1 1 d . . .
H54 H 0.6036 0.5168 1.1570 0.024 Uiso 1 1 calc R . .
Cl1 Cl 0.44347(8) -0.06176(7) 1.32056(5) 0.0468(2) Uani 1 1 d . . .
Cl2 Cl 0.54858(8) 0.00593(6) 1.20899(5) 0.0443(2) Uani 1 1 d . . .
C55 C 0.4707(3) -0.0986(2) 1.22137(17) 0.0314(6) Uani 1 1 d . . .
H55A H 0.3979 -0.1306 1.1807 0.038 Uiso 1 1 calc R . .
H55B H 0.5136 -0.1502 1.2105 0.038 Uiso 1 1 calc R . .
Cl3 Cl 0.38161(10) 0.40751(8) 0.65102(6) 0.0586(3) Uani 1 1 d . . .
Cl4 Cl 0.40745(7) 0.37979(6) 0.48793(5) 0.03941(19) Uani 1 1 d . . .
C56 C 0.4490(3) 0.4633(3) 0.59400(19) 0.0374(7) Uani 1 1 d . . .
H56A H 0.5321 0.4797 0.6118 0.045 Uiso 1 1 calc R . .
H56B H 0.4292 0.5278 0.6043 0.045 Uiso 1 1 calc R . .
Cl5A Cl 0.8864(5) 0.4204(3) 0.18240(17) 0.0408(8) Uiso 0.337(3) 1 d P A 1
Cl6A Cl 0.9318(4) 0.5357(4) 0.0953(3) 0.0494(13) Uiso 0.337(3) 1 d P A 1
C57A C 0.9956(11) 0.4647(10) 0.1385(10) 0.033(3) Uiso 0.337(3) 1 d P A 1
H57A H 1.0143 0.4070 0.0955 0.039 Uiso 0.337(3) 1 calc PR A 1
H57B H 1.0651 0.5090 0.1808 0.039 Uiso 0.337(3) 1 calc PR A 1
Cl5B Cl 0.8548(3) 0.4433(3) 0.18635(18) 0.0370(9) Uiso 0.288(5) 1 d P B 2
Cl6B Cl 0.9851(8) 0.5283(7) 0.0934(5) 0.104(2) Uiso 0.288(5) 1 d P B 2
C57B C 0.9926(10) 0.4869(10) 0.1701(9) 0.032(3) Uiso 0.288(5) 1 d P B 2
H57C H 1.0399 0.5437 0.2219 0.039 Uiso 0.288(5) 1 calc PR B 2
H57D H 1.0293 0.4306 0.1543 0.039 Uiso 0.288(5) 1 calc PR B 2
Cl5C Cl 0.9369(4) 0.4078(2) 0.18124(18) 0.0571(10) Uiso 0.375(5) 1 d P C 3
Cl6C Cl 0.9600(4) 0.5514(3) 0.10513(19) 0.0342(9) Uiso 0.375(5) 1 d P C 3
C57C C 1.0152(13) 0.4695(12) 0.1206(10) 0.061(4) Uiso 0.375(5) 1 d P C 3
H57E H 1.0948 0.5041 0.1508 0.073 Uiso 0.375(5) 1 calc PR C 3
H57F H 1.0160 0.4150 0.0669 0.073 Uiso 0.375(5) 1 calc PR C 3
Cl7 Cl 0.93231(9) 0.95612(9) 0.07463(8) 0.0635(3) Uani 1 1 d . D .
Cl8A Cl 0.88115(13) 0.76071(11) -0.06964(10) 0.0541(7) Uani 0.709(6) 1 d P D 1
Cl8B Cl 0.9318(9) 0.7826(7) -0.0958(5) 0.127(3) Uiso 0.291(6) 1 d P D 2
C58 C 0.9838(4) 0.8606(3) 0.0077(3) 0.0627(11) Uani 1 1 d . . .
H58A H 1.0385 0.8914 -0.0171 0.075 Uiso 0.709(6) 1 calc PR D 1
H58B H 1.0253 0.8337 0.0397 0.075 Uiso 0.709(6) 1 calc PR D 1
H58C H 1.0248 0.8350 0.0388 0.075 Uiso 0.291(6) 1 d PR D 2
H58D H 1.0581 0.8946 0.0065 0.075 Uiso 0.291(6) 1 d PR D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 N1 B1 108.5(2) . . ?
C1 N1 C7 121.8(2) . . ?
B1 N1 C7 129.6(2) . . ?
C6 N2 B1 108.4(2) . . ?
C6 N2 C9 122.4(2) . . ?
B1 N2 C9 129.1(2) . . ?
C17 N3 B2 108.5(2) . . ?
C17 N3 C23 121.0(2) . . ?
B2 N3 C23 130.2(2) . . ?
C22 N4 B2 108.4(2) . . ?
C22 N4 C25 120.8(2) . . ?
B2 N4 C25 130.5(2) . . ?
C33 N5 B3 108.5(2) . . ?
C33 N5 C41 121.0(2) . . ?
B3 N5 C41 130.6(2) . . ?
C38 N6 B3 108.6(2) . . ?
C38 N6 C39 121.4(2) . . ?
B3 N6 C39 129.9(2) . . ?
N1 B1 N2 106.0(2) . . ?
N1 B1 C11 126.1(2) . . ?
N2 B1 C11 127.8(2) . . ?
N3 B2 N4 106.1(2) . . ?
N3 B2 C27 128.3(2) . . ?
N4 B2 C27 125.4(2) . . ?
N5 B3 N6 106.2(2) . . ?
N5 B3 C43 126.7(2) . . ?
N6 B3 C43 127.1(2) . . ?
C2 C1 N1 130.5(3) . . ?
C2 C1 C6 121.1(2) . . ?
N1 C1 C6 108.4(2) . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.7(3) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
N2 C6 C5 130.7(3) . . ?
N2 C6 C1 108.6(2) . . ?
C5 C6 C1 120.7(3) . . ?
N1 C7 C8 112.3(2) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 112.2(2) . . ?
N2 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 116.3(2) . . ?
C12 C11 B1 121.9(2) . . ?
C16 C11 B1 121.7(2) . . ?
C13 C12 C11 122.4(2) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 117.9(2) . . ?
C15 C14 C49 121.0(2) . . ?
C13 C14 C49 121.1(2) . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 121.8(2) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C18 C17 N3 131.1(3) . . ?
C18 C17 C22 120.5(3) . . ?
N3 C17 C22 108.4(2) . . ?
C17 C18 C19 117.5(3) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C22 118.1(3) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C21 C22 N4 130.4(3) . . ?
C21 C22 C17 121.0(3) . . ?
N4 C22 C17 108.6(2) . . ?
N3 C23 C24 112.2(2) . . ?
N3 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N3 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 C26 113.1(2) . . ?
N4 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N4 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 116.7(2) . . ?
C32 C27 B2 122.4(2) . . ?
C28 C27 B2 120.7(2) . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 121.2(2) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 117.8(2) . . ?
C29 C30 C51 121.2(2) . . ?
C31 C30 C51 120.9(2) . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C27 122.2(2) . . ?
C31 C32 H32 118.9 . . ?
C27 C32 H32 118.9 . . ?
N5 C33 C34 130.7(3) . . ?
N5 C33 C38 108.7(2) . . ?
C34 C33 C38 120.7(3) . . ?
C35 C34 C33 118.2(3) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C34 C35 C36 121.3(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C37 121.1(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 118.1(3) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C37 C38 N6 131.2(3) . . ?
C37 C38 C33 120.7(2) . . ?
N6 C38 C33 108.1(2) . . ?
N6 C39 C40 113.3(2) . . ?
N6 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
N6 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 C42 112.1(2) . . ?
N5 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
N5 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 116.5(2) . . ?
C48 C43 B3 122.4(2) . . ?
C44 C43 B3 120.9(2) . . ?
C45 C44 C43 122.0(2) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C44 C45 C46 120.7(2) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 117.8(2) . . ?
C45 C46 C53 121.7(2) . . ?
C47 C46 C53 120.5(2) . . ?
C48 C47 C46 121.2(2) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C47 C48 C43 121.8(2) . . ?
C47 C48 H48 119.1 . . ?
C43 C48 H48 119.1 . . ?
C54 C49 C50 118.9(2) . . ?
C54 C49 C14 119.8(2) . . ?
C50 C49 C14 121.3(2) . . ?
C49 C50 C51 121.2(2) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C52 C51 C50 118.6(2) . . ?
C52 C51 C30 120.2(2) . . ?
C50 C51 C30 121.2(2) . . ?
C51 C52 C53 121.4(2) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C54 C53 C52 118.7(2) . . ?
C54 C53 C46 120.5(2) . . ?
C52 C53 C46 120.8(2) . . ?
C49 C54 C53 121.3(2) . . ?
C49 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
Cl1 C55 Cl2 112.12(16) . . ?
Cl1 C55 H55A 109.2 . . ?
Cl2 C55 H55A 109.2 . . ?
Cl1 C55 H55B 109.2 . . ?
Cl2 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
Cl3 C56 Cl4 110.76(19) . . ?
Cl3 C56 H56A 109.5 . . ?
Cl4 C56 H56A 109.5 . . ?
Cl3 C56 H56B 109.5 . . ?
Cl4 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
Cl5A C57A Cl6A 102.3(7) . . ?
Cl5A C57A H57A 111.3 . . ?
Cl6A C57A H57A 111.3 . . ?
Cl5A C57A H57B 111.3 . . ?
Cl6A C57A H57B 111.3 . . ?
H57A C57A H57B 109.2 . . ?
Cl6B C57B Cl5B 111.6(7) . . ?
Cl6B C57B H57C 109.3 . . ?
Cl5B C57B H57C 109.3 . . ?
Cl6B C57B H57D 109.3 . . ?
Cl5B C57B H57D 109.3 . . ?
H57C C57B H57D 108.0 . . ?
Cl6C C57C Cl5C 114.1(9) . . ?
Cl6C C57C H57E 108.7 . . ?
Cl5C C57C H57E 108.7 . . ?
Cl6C C57C H57F 108.7 . . ?
Cl5C C57C H57F 108.7 . . ?
H57E C57C H57F 107.6 . . ?
Cl8A C58 Cl8B 30.7(4) . . ?
Cl8A C58 Cl7 114.4(3) . . ?
Cl8B C58 Cl7 128.9(4) . . ?
Cl8A C58 H58A 108.7 . . ?
Cl8B C58 H58A 78.0 . . ?
Cl7 C58 H58A 108.7 . . ?
Cl8A C58 H58B 108.7 . . ?
Cl8B C58 H58B 117.4 . . ?
Cl7 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
Cl8A C58 H58C 109.2 . . ?
Cl8B C58 H58C 117.6 . . ?
Cl7 C58 H58C 108.7 . . ?
H58A C58 H58C 107.0 . . ?
H58B C58 H58C 0.7 . . ?
Cl8A C58 H58D 130.1 . . ?
Cl8B C58 H58D 100.0 . . ?
Cl7 C58 H58D 105.7 . . ?
H58A C58 H58D 26.7 . . ?
H58B C58 H58D 84.1 . . ?
H58C C58 H58D 83.5 . . ?
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
N1 C1 1.396(3) . ?
N1 B1 1.433(4) . ?
N1 C7 1.469(3) . ?
N2 C6 1.393(3) . ?
N2 B1 1.434(4) . ?
N2 C9 1.465(3) . ?
N3 C17 1.395(3) . ?
N3 B2 1.436(4) . ?
N3 C23 1.462(4) . ?
N4 C22 1.392(3) . ?
N4 B2 1.436(4) . ?
N4 C25 1.462(3) . ?
N5 C33 1.393(3) . ?
N5 B3 1.435(4) . ?
N5 C41 1.460(3) . ?
N6 C38 1.397(3) . ?
N6 B3 1.435(4) . ?
N6 C39 1.458(3) . ?
B1 C11 1.562(4) . ?
B2 C27 1.565(4) . ?
B3 C43 1.564(4) . ?
C1 C2 1.393(4) . ?
C1 C6 1.403(4) . ?
C2 C3 1.394(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.519(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.527(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.403(4) . ?
C11 C16 1.408(4) . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(4) . ?
C14 C49 1.492(3) . ?
C15 C16 1.389(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.395(4) . ?
C17 C22 1.411(4) . ?
C18 C19 1.402(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C21 H21 0.9500 . ?
C23 C24 1.518(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.523(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.400(4) . ?
C27 C28 1.405(4) . ?
C28 C29 1.391(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(4) . ?
C30 C51 1.489(3) . ?
C31 C32 1.389(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.395(4) . ?
C33 C38 1.414(4) . ?
C34 C35 1.392(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(4) . ?
C37 H37 0.9500 . ?
C39 C40 1.516(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.528(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.402(4) . ?
C43 C44 1.407(4) . ?
C44 C45 1.393(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.401(4) . ?
C46 C53 1.496(3) . ?
C47 C48 1.389(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.394(4) . ?
C49 C50 1.397(4) . ?
C50 C51 1.397(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.396(4) . ?
C52 C53 1.397(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(3) . ?
C54 H54 0.9500 . ?
Cl1 C55 1.758(3) . ?
Cl2 C55 1.768(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
Cl3 C56 1.754(4) . ?
Cl4 C56 1.768(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Cl5A C57A 1.787(16) . ?
Cl6A C57A 1.805(13) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
Cl5B C57B 1.794(12) . ?
Cl6B C57B 1.747(14) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
Cl5C C57C 1.923(16) . ?
Cl6C C57C 1.620(15) . ?
C57C H57E 0.9900 . ?
C57C H57F 0.9900 . ?
Cl7 C58 1.746(5) . ?
Cl8A C58 1.717(5) . ?
Cl8B C58 1.727(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9600 . ?
C58 H58D 0.9600 . ?
