#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:48:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179937 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/32/7023270.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_7023270
loop_
_publ_author_name
'Weber, Lothar'
'Kahlert, Jan'
'Brockhinke, Regina'
'Böhling, Lena'
'Halama, Johannes'
'Brockhinke, Andreas'
'Stammler, Hans-Georg'
'Neumann, Beate'
'Nervi, Carlo'
'Harder, Rachel A.'
'Fox, Mark A.'
_publ_section_title
;
 C,C'-bis(benzodiazaborolyl)dicarba-closo-dodecaboranes: synthesis,
 structures, photophysics and electrochemistry.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10982
_journal_page_last               10996
_journal_paper_doi               10.1039/c3dt51125a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '3(C38 H38 B12 N4), 4(C H2 Cl2)'
_chemical_formula_sum            'C118 H122 B36 Cl8 N12'
_chemical_formula_weight         2381.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 130.554(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.3487(16)
_cell_length_b                   24.8869(12)
_cell_length_c                   22.5365(11)
_cell_measurement_reflns_used    9475
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.954
_cell_measurement_theta_min      2.314
_cell_volume                     12506.7(12)
_computing_cell_refinement       'APEX2 v2009.11-0 (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 v2009.11-0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker KAPPA APEX II   '
_diffrn_measurement_device_type  'four three circle diffractometer'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'graphite monochromator  '
_diffrn_radiation_source         'fine focus sealed tube  '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            180817
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.9222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         14347
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0703
_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)+(0.1288P)²+20.3583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2173
_reflns_number_gt                12351
_reflns_number_total             14347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51125a.txt
_cod_data_source_block           compound21
_cod_original_cell_volume        12506.7(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7023270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
N1 N 0.69136(12) 0.46609(10) 0.57758(15) 0.0264(5) Uani 1 1 d . . .
N2 N 0.78900(12) 0.49435(10) 0.65781(15) 0.0278(5) Uani 1 1 d . . .
N3 N 0.61761(13) 0.76173(10) 0.65672(15) 0.0277(5) Uani 1 1 d . . .
N4 N 0.63508(12) 0.78836(9) 0.57591(15) 0.0248(5) Uani 1 1 d . . .
B1 B 0.72908(16) 0.51124(13) 0.6223(2) 0.0256(7) Uani 1 1 d . . .
B2 B 0.64256(16) 0.74417(13) 0.62254(19) 0.0250(6) Uani 1 1 d . . .
B3 B 0.65650(17) 0.57629(14) 0.6372(2) 0.0297(7) Uani 1 1 d . . .
H3 H 0.6352 0.5419 0.6434 0.036 Uiso 1 1 calc R . .
B4 B 0.63924(16) 0.59030(13) 0.5471(2) 0.0277(7) Uani 1 1 d . . .
H4 H 0.6068 0.5652 0.4937 0.033 Uiso 1 1 calc R . .
B5 B 0.70362(18) 0.61817(14) 0.5686(2) 0.0297(7) Uani 1 1 d . . .
H5 H 0.7141 0.6114 0.5294 0.036 Uiso 1 1 calc R . .
B6 B 0.76046(16) 0.62119(14) 0.6706(2) 0.0320(8) Uani 1 1 d . . .
H6 H 0.8088 0.6164 0.6992 0.038 Uiso 1 1 calc R . .
B7 B 0.73181(19) 0.59462(15) 0.7135(2) 0.0342(8) Uani 1 1 d . . .
H7 H 0.7609 0.5721 0.7701 0.041 Uiso 1 1 calc R . .
B8 B 0.67375(19) 0.63738(15) 0.6878(2) 0.0325(8) Uani 1 1 d . . .
H8 H 0.6640 0.6442 0.7277 0.039 Uiso 1 1 calc R . .
B9 B 0.61639(16) 0.63473(13) 0.5849(2) 0.0288(7) Uani 1 1 d . . .
H9 H 0.5680 0.6399 0.5560 0.035 Uiso 1 1 calc R . .
B10 B 0.64576(17) 0.66030(12) 0.5427(2) 0.0265(7) Uani 1 1 d . . .
H10 H 0.6171 0.6826 0.4859 0.032 Uiso 1 1 calc R . .
B11 B 0.72020(17) 0.67898(14) 0.6187(2) 0.0300(7) Uani 1 1 d . . .
H11 H 0.7414 0.7136 0.6128 0.036 Uiso 1 1 calc R . .
B12 B 0.73733(18) 0.66534(15) 0.7082(2) 0.0349(8) Uani 1 1 d . . .
H12 H 0.7695 0.6908 0.7613 0.042 Uiso 1 1 calc R . .
C1 C 0.72667(16) 0.42458(12) 0.58451(18) 0.0303(7) Uani 1 1 d . . .
C2 C 0.78581(15) 0.44207(12) 0.63316(18) 0.0286(6) Uani 1 1 d . . .
C3 C 0.83154(17) 0.40877(14) 0.6511(2) 0.0370(8) Uani 1 1 d . . .
H3A H 0.8721 0.4203 0.6851 0.044 Uiso 1 1 calc R . .
C4 C 0.81525(19) 0.35794(16) 0.6173(2) 0.0422(8) Uani 1 1 d . . .
H4A H 0.8453 0.3344 0.6280 0.051 Uiso 1 1 calc R . .
C5 C 0.7557(2) 0.34081(15) 0.5678(2) 0.0433(9) Uani 1 1 d . . .
H5A H 0.7460 0.3060 0.5452 0.052 Uiso 1 1 calc R . .
C6 C 0.71015(19) 0.37375(12) 0.5510(2) 0.0354(7) Uani 1 1 d . . .
H6A H 0.6696 0.3620 0.5180 0.043 Uiso 1 1 calc R . .
C7 C 0.62842(15) 0.45672(11) 0.52930(19) 0.0285(6) Uani 1 1 d . . .
C8 C 0.60256(17) 0.44504(13) 0.5620(2) 0.0339(7) Uani 1 1 d . . .
H8A H 0.6264 0.4443 0.6171 0.041 Uiso 1 1 calc R . .
C9 C 0.54259(18) 0.43459(15) 0.5143(2) 0.0443(9) Uani 1 1 d . . .
H9A H 0.5243 0.4281 0.5362 0.053 Uiso 1 1 calc R . .
C10 C 0.50798(17) 0.43334(15) 0.4335(2) 0.0435(9) Uani 1 1 d . . .
H10A H 0.4665 0.4248 0.4007 0.052 Uiso 1 1 calc R . .
C11 C 0.53324(17) 0.44432(14) 0.4012(2) 0.0389(8) Uani 1 1 d . . .
H11A H 0.5093 0.4437 0.3460 0.047 Uiso 1 1 calc R . .
C12 C 0.59385(16) 0.45647(12) 0.4486(2) 0.0317(7) Uani 1 1 d . . .
H12A H 0.6115 0.4645 0.4262 0.038 Uiso 1 1 calc R . .
C13 C 0.84569(14) 0.52042(13) 0.7078(2) 0.0320(7) Uani 1 1 d . . .
C14 C 0.8686(2) 0.54364(18) 0.6762(3) 0.0484(10) Uani 1 1 d . . .
H14 H 0.8462 0.5425 0.6214 0.058 Uiso 1 1 calc R . .
C15 C 0.9242(2) 0.5685(2) 0.7245(3) 0.0593(12) Uani 1 1 d . . .
H15 H 0.9394 0.5853 0.7028 0.071 Uiso 1 1 calc R . .
C16 C 0.95759(18) 0.56869(18) 0.8049(3) 0.0572(12) Uani 1 1 d . . .
H16 H 0.9964 0.5843 0.8384 0.069 Uiso 1 1 calc R . .
C17 C 0.93358(19) 0.54565(15) 0.8363(3) 0.0526(12) Uani 1 1 d . . .
H17 H 0.9556 0.5466 0.8910 0.063 Uiso 1 1 calc R . .
C18 C 0.87824(17) 0.52179(14) 0.7876(2) 0.0402(8) Uani 1 1 d . . .
H18 H 0.8621 0.5061 0.8088 0.048 Uiso 1 1 calc R . .
C19 C 0.59695(15) 0.81438(12) 0.63270(19) 0.0296(6) Uani 1 1 d . . .
C20 C 0.60747(15) 0.83089(12) 0.58314(18) 0.0266(6) Uani 1 1 d . . .
C21 C 0.59107(16) 0.88133(13) 0.54992(19) 0.0321(7) Uani 1 1 d . . .
H21 H 0.5981 0.8924 0.5162 0.039 Uiso 1 1 calc R . .
C22 C 0.56389(17) 0.91527(13) 0.5676(2) 0.0362(8) Uani 1 1 d . . .
H22 H 0.5518 0.9502 0.5452 0.043 Uiso 1 1 calc R . .
C23 C 0.55416(17) 0.89930(15) 0.6169(2) 0.0402(8) Uani 1 1 d . . .
H23 H 0.5362 0.9238 0.6287 0.048 Uiso 1 1 calc R . .
C24 C 0.56983(16) 0.84848(14) 0.6499(2) 0.0350(7) Uani 1 1 d . . .
H24 H 0.5622 0.8375 0.6831 0.042 Uiso 1 1 calc R . .
C25 C 0.61028(18) 0.73570(13) 0.7074(2) 0.0342(7) Uani 1 1 d . . .
C26 C 0.6553(2) 0.73740(15) 0.7864(2) 0.0461(9) Uani 1 1 d . . .
H26 H 0.6923 0.7545 0.8087 0.055 Uiso 1 1 calc R . .
C27 C 0.6461(3) 0.71325(17) 0.8346(3) 0.0537(11) Uani 1 1 d . . .
H27 H 0.6767 0.7147 0.8898 0.064 Uiso 1 1 calc R . .
C28 C 0.5942(3) 0.68825(19) 0.8027(3) 0.0599(13) Uani 1 1 d . . .
H28 H 0.5886 0.6720 0.8358 0.072 Uiso 1 1 calc R . .
C29 C 0.5490(2) 0.6858(2) 0.7234(3) 0.0593(12) Uani 1 1 d . . .
H29 H 0.5126 0.6676 0.7015 0.071 Uiso 1 1 calc R . .
C30 C 0.55699(19) 0.70997(17) 0.6753(3) 0.0440(9) Uani 1 1 d . . .
H30 H 0.5258 0.7089 0.6202 0.053 Uiso 1 1 calc R . .
C31 C 0.64947(14) 0.79699(11) 0.52633(18) 0.0244(6) Uani 1 1 d . . .
C32 C 0.60488(16) 0.79319(12) 0.44644(19) 0.0292(6) Uani 1 1 d . . .
H32 H 0.5653 0.7833 0.4242 0.035 Uiso 1 1 calc R . .
C33 C 0.61820(18) 0.80391(14) 0.3986(2) 0.0380(8) Uani 1 1 d . . .
H33 H 0.5875 0.8014 0.3435 0.046 Uiso 1 1 calc R . .
C34 C 0.6753(2) 0.81815(15) 0.4303(2) 0.0409(8) Uani 1 1 d . . .
H34 H 0.6843 0.8249 0.3974 0.049 Uiso 1 1 calc R . .
C35 C 0.71987(18) 0.82261(15) 0.5107(2) 0.0387(8) Uani 1 1 d . . .
H35 H 0.7595 0.8323 0.5330 0.046 Uiso 1 1 calc R . .
C36 C 0.70652(16) 0.81286(13) 0.5591(2) 0.0325(7) Uani 1 1 d . . .
H36 H 0.7365 0.8171 0.6140 0.039 Uiso 1 1 calc R . .
C37 C 0.70908(13) 0.56907(11) 0.62681(16) 0.0221(5) Uani 1 1 d . . .
C38 C 0.66703(14) 0.68592(11) 0.62827(17) 0.0232(6) Uani 1 1 d . . .
N5A N 0.37754(10) 0.66458(9) 0.28104(14) 0.0206(5) Uani 1 1 d . . .
N6A N 0.34680(11) 0.58457(10) 0.21607(14) 0.0216(5) Uani 1 1 d . . .
B13A B 0.39173(14) 0.62540(14) 0.2488(2) 0.0210(5) Uani 1 1 d . . .
B14A B 0.48798(15) 0.68477(13) 0.2769(2) 0.0262(6) Uani 1 1 d . . .
H14A H 0.4797 0.7230 0.2948 0.031 Uiso 1 1 calc R . .
B15A B 0.43925(15) 0.66273(15) 0.1785(2) 0.0289(6) Uani 1 1 d . . .
H15A H 0.3983 0.6862 0.1313 0.035 Uiso 1 1 calc R . .
B16A B 0.43953(16) 0.59174(15) 0.1778(2) 0.0317(7) Uani 1 1 d . . .
H16A H 0.3989 0.5684 0.1296 0.038 Uiso 1 1 calc R . .
B17A B 0.48761(17) 0.56971(13) 0.2768(2) 0.0325(7) Uani 1 1 d . . .
H17A H 0.4791 0.5316 0.2945 0.039 Uiso 1 1 calc R . .
B18A B 0.51642(15) 0.62756(15) 0.33667(19) 0.0289(7) Uani 1 1 d . . .
H18A H 0.5266 0.6281 0.3939 0.035 Uiso 1 1 calc R . .
C39A C 0.32624(13) 0.64833(11) 0.26848(17) 0.0216(5) Uani 1 1 d . . .
C40A C 0.30767(13) 0.59932(11) 0.22915(17) 0.0217(5) Uani 1 1 d . . .
C41A C 0.25786(13) 0.57272(12) 0.20960(17) 0.0246(6) Uani 1 1 d . . .
H41A H 0.2452 0.5391 0.1833 0.030 Uiso 1 1 calc R . .
C42A C 0.22725(14) 0.59731(13) 0.23021(18) 0.0277(6) Uani 1 1 d . . .
H42A H 0.1932 0.5800 0.2181 0.033 Uiso 1 1 calc R . .
C43A C 0.24530(15) 0.64630(13) 0.2679(2) 0.0302(6) Uani 1 1 d . . .
H43A H 0.2231 0.6623 0.2804 0.036 Uiso 1 1 calc R . .
C44A C 0.29515(14) 0.67250(12) 0.28779(17) 0.0256(6) Uani 1 1 d . . .
H44A H 0.3076 0.7061 0.3140 0.031 Uiso 1 1 calc R . .
C45A C 0.40595(12) 0.71314(11) 0.32477(17) 0.0217(5) Uani 1 1 d . . .
C46A C 0.38504(15) 0.76211(13) 0.2878(2) 0.0356(7) Uani 1 1 d . . .
H46A H 0.3533 0.7637 0.2329 0.043 Uiso 1 1 calc R . .
C47A C 0.41018(17) 0.80886(14) 0.3304(3) 0.0526(12) Uani 1 1 d . . .
H47A H 0.3957 0.8427 0.3049 0.063 Uiso 1 1 calc R . .
C48A C 0.45642(17) 0.80658(15) 0.4102(3) 0.0476(10) Uani 1 1 d . . .
H48A H 0.4742 0.8388 0.4395 0.057 Uiso 1 1 calc R . .
C49A C 0.47660(17) 0.75753(15) 0.4471(2) 0.0368(7) Uani 1 1 d . . .
H49A H 0.5083 0.7560 0.5020 0.044 Uiso 1 1 calc R . .
C50A C 0.45108(14) 0.71018(13) 0.40462(19) 0.0286(6) Uani 1 1 d . . .
H50A H 0.4645 0.6763 0.4303 0.034 Uiso 1 1 calc R . .
C51A C 0.33519(14) 0.53480(12) 0.17741(18) 0.0251(6) Uani 1 1 d . . .
C52A C 0.36386(19) 0.48893(12) 0.2218(2) 0.0364(8) Uani 1 1 d . . .
H52A H 0.3936 0.4908 0.2771 0.044 Uiso 1 1 calc R . .
C53A C 0.3476(2) 0.44009(14) 0.1827(3) 0.0522(12) Uani 1 1 d . . .
H53A H 0.3658 0.4080 0.2121 0.063 Uiso 1 1 calc R . .
C54A C 0.3063(2) 0.43707(17) 0.1034(3) 0.0568(13) Uani 1 1 d . . .
H54A H 0.2969 0.4033 0.0780 0.068 Uiso 1 1 calc R . .
C55A C 0.2785(2) 0.48246(19) 0.0607(3) 0.0528(12) Uani 1 1 d . . .
H55A H 0.2491 0.4801 0.0054 0.063 Uiso 1 1 calc R . .
C56A C 0.29256(16) 0.53228(15) 0.0969(2) 0.0359(7) Uani 1 1 d . . .
H56A H 0.2732 0.5640 0.0668 0.043 Uiso 1 1 calc R . .
C57A C 0.44593(12) 0.62649(12) 0.24900(19) 0.0201(4) Uani 1 1 d . . .
Cl1 Cl 0.70265(15) 0.18626(17) 0.5621(2) 0.0937(10) Uani 0.50 1 d PD A .
Cl2A Cl 0.5862(3) 0.2282(4) 0.4470(8) 0.0746(19) Uani 0.25 1 d PD A 1
Cl2B Cl 0.5976(4) 0.2457(4) 0.4534(8) 0.0746(19) Uani 0.25 1 d PD A 2
C58 C 0.6481(4) 0.2230(4) 0.5461(4) 0.054(2) Uani 0.50 1 d P . .
H58A H 0.6635 0.2594 0.5680 0.065 Uiso 0.25 1 calc PR A 1
H58B H 0.6355 0.2064 0.5734 0.065 Uiso 0.25 1 calc PR A 1
H58C H 0.6662 0.2541 0.5821 0.065 Uiso 0.25 1 calc PR A 2
H58D H 0.6269 0.2010 0.5582 0.065 Uiso 0.25 1 calc PR A 2
Cl3 Cl 0.89456(18) 0.50632(11) 1.04897(19) 0.1175(10) Uani 0.849(4) 1 d PD B 1
Cl4 Cl 0.88942(16) 0.57953(14) 0.9463(2) 0.1246(10) Uani 0.849(4) 1 d PD B 1
C59 C 0.8615(7) 0.5548(8) 0.9839(12) 0.253(13) Uani 0.849(4) 1 d PD B 1
H59C H 0.8206 0.5419 0.9397 0.304 Uiso 0.849(4) 1 calc PR B 1
H59D H 0.8567 0.5852 1.0077 0.304 Uiso 0.849(4) 1 calc PR B 1
Cl3B Cl 0.8607(9) 0.4854(6) 1.0010(11) 0.1175(10) Uani 0.151(4) 1 d PD B 2
Cl4B Cl 0.9130(9) 0.5739(8) 0.9904(11) 0.1246(10) Uani 0.151(4) 1 d PD B 2
C59B C 0.863(3) 0.527(2) 0.947(2) 0.253(13) Uani 0.151(4) 1 d PD B 2
H59A H 0.8229 0.5442 0.9109 0.304 Uiso 0.151(4) 1 calc PR B 2
H59B H 0.8684 0.5055 0.9156 0.304 Uiso 0.151(4) 1 calc PR B 2
Cl5 Cl 0.5000 0.18088(10) 0.2500 0.1401(16) Uani 1 2 d S . .
Cl6 Cl 0.5000 0.06661(9) 0.2500 0.0946(8) Uani 1 2 d S . .
C60 C 0.5351(5) 0.1228(5) 0.3185(6) 0.067(2) Uani 0.50 1 d P . .
H60A H 0.5792 0.1226 0.3507 0.081 Uiso 0.50 1 calc PR . .
H60B H 0.5253 0.1226 0.3530 0.081 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 N1 C7 117.5(3) . .
C1 N1 B1 108.9(3) . .
C7 N1 B1 133.6(3) . .
C2 N2 C13 118.9(3) . .
C2 N2 B1 108.0(3) . .
C13 N2 B1 133.1(3) . .
C19 N3 B2 108.8(3) . .
C19 N3 C25 118.5(3) . .
B2 N3 C25 132.7(3) . .
C20 N4 B2 108.5(3) . .
C20 N4 C31 117.3(2) . .
B2 N4 C31 134.2(3) . .
N1 B1 N2 105.5(3) . .
N1 B1 C37 127.5(3) . .
N2 B1 C37 126.8(3) . .
N3 B2 N4 105.7(3) . .
N3 B2 C38 126.7(3) . .
N4 B2 C38 127.3(3) . .
C37 B3 B9 105.3(2) . .
C37 B3 B7 59.4(2) . .
B9 B3 B7 108.0(2) . .
C37 B3 B8 105.8(2) . .
B9 B3 B8 60.4(2) . .
B7 B3 B8 59.7(2) . .
C37 B3 B4 58.52(19) . .
B9 B3 B4 60.1(2) . .
B7 B3 B4 108.0(2) . .
B8 B3 B4 108.5(2) . .
C37 B3 H3 124.1 . .
B9 B3 H3 122.2 . .
B7 B3 H3 121.6 . .
B8 B3 H3 121.8 . .
B4 B3 H3 121.5 . .
C37 B4 B5 59.5(2) . .
C37 B4 B10 105.4(3) . .
B5 B4 B10 59.3(2) . .
C37 B4 B9 105.0(2) . .
B5 B4 B9 107.2(2) . .
B10 B4 B9 59.9(2) . .
C37 B4 B3 58.85(19) . .
B5 B4 B3 107.8(3) . .
B10 B4 B3 107.3(3) . .
B9 B4 B3 59.3(2) . .
C37 B4 H4 123.9 . .
B5 B4 H4 121.8 . .
B10 B4 H4 122.6 . .
B9 B4 H4 122.8 . .
B3 B4 H4 122.0 . .
C37 B5 B10 105.7(2) . .
C37 B5 B6 59.68(19) . .
B10 B5 B6 107.6(3) . .
C37 B5 B11 105.8(3) . .
B10 B5 B11 60.0(2) . .
B6 B5 B11 59.5(2) . .
C37 B5 B4 58.78(18) . .
B10 B5 B4 60.4(2) . .
B6 B5 B4 108.3(3) . .
B11 B5 B4 108.4(3) . .
C37 B5 H5 123.8 . .
B10 B5 H5 122.2 . .
B6 B5 H5 121.6 . .
B11 B5 H5 122.2 . .
B4 B5 H5 121.2 . .
C37 B6 B11 106.1(2) . .
C37 B6 B5 59.18(19) . .
B11 B6 B5 60.3(2) . .
C37 B6 B12 106.0(3) . .
B11 B6 B12 60.3(2) . .
B5 B6 B12 108.6(3) . .
C37 B6 B7 59.0(2) . .
B11 B6 B7 108.6(3) . .
B5 B6 B7 108.3(3) . .
B12 B6 B7 60.3(2) . .
C37 B6 H6 123.9 . .
B11 B6 H6 121.8 . .
B5 B6 H6 121.2 . .
B12 B6 H6 121.8 . .
B7 B6 H6 121.3 . .
C37 B7 B8 105.8(3) . .
C37 B7 B3 58.89(19) . .
B8 B7 B3 60.2(2) . .
C37 B7 B6 59.3(2) . .
B8 B7 B6 107.2(2) . .
B3 B7 B6 107.6(3) . .
C37 B7 B12 105.9(3) . .
B8 B7 B12 59.3(2) . .
B3 B7 B12 107.6(3) . .
B6 B7 B12 59.8(2) . .
C37 B7 H7 123.6 . .
B8 B7 H7 122.5 . .
B3 B7 H7 121.7 . .
B6 B7 H7 121.8 . .
B12 B7 H7 122.5 . .
C38 B8 B12 59.1(2) . .
C38 B8 B7 106.1(3) . .
B12 B8 B7 61.0(2) . .
C38 B8 B3 105.2(2) . .
B12 B8 B3 108.7(3) . .
B7 B8 B3 60.1(2) . .
C38 B8 B9 58.34(18) . .
B12 B8 B9 107.5(3) . .
B7 B8 B9 107.5(3) . .
B3 B8 B9 59.5(2) . .
C38 B8 H8 124.1 . .
B12 B8 H8 121.0 . .
B7 B8 H8 121.8 . .
B3 B8 H8 122.2 . .
B9 B8 H8 122.4 . .
C38 B9 B3 106.3(3) . .
C38 B9 B10 59.34(18) . .
B3 B9 B10 108.2(2) . .
C38 B9 B4 106.4(2) . .
B3 B9 B4 60.6(2) . .
B10 B9 B4 59.79(19) . .
C38 B9 B8 59.2(2) . .
B3 B9 B8 60.0(2) . .
B10 B9 B8 108.1(3) . .
B4 B9 B8 108.5(3) . .
C38 B9 H9 123.4 . .
B3 B9 H9 121.9 . .
B10 B9 H9 121.6 . .
B4 B9 H9 121.8 . .
B8 B9 H9 121.4 . .
C38 B10 B5 106.5(3) . .
C38 B10 B11 59.40(19) . .
B5 B10 B11 60.4(2) . .
C38 B10 B4 106.1(3) . .
B5 B10 B4 60.26(19) . .
B11 B10 B4 108.7(3) . .
C38 B10 B9 58.53(19) . .
B5 B10 B9 108.3(2) . .
B11 B10 B9 107.8(3) . .
B4 B10 B9 60.3(2) . .
C38 B10 H10 123.7 . .
B5 B10 H10 121.7 . .
B11 B10 H10 121.3 . .
B4 B10 H10 121.7 . .
B9 B10 H10 121.8 . .
C38 B11 B6 105.9(3) . .
C38 B11 B10 59.39(19) . .
B6 B11 B10 107.9(2) . .
C38 B11 B5 105.8(2) . .
B6 B11 B5 60.2(2) . .
B10 B11 B5 59.6(2) . .
C38 B11 B12 58.9(2) . .
B6 B11 B12 60.6(2) . .
B10 B11 B12 108.3(3) . .
B5 B11 B12 108.8(2) . .
C38 B11 H11 123.9 . .
B6 B11 H11 121.9 . .
B10 B11 H11 121.6 . .
B5 B11 H11 122.0 . .
B12 B11 H11 121.1 . .
C38 B12 B8 59.5(2) . .
C38 B12 B11 59.2(2) . .
B8 B12 B11 108.3(3) . .
C38 B12 B6 104.9(3) . .
B8 B12 B6 107.6(3) . .
B11 B12 B6 59.0(2) . .
C38 B12 B7 105.5(3) . .
B8 B12 B7 59.7(2) . .
B11 B12 B7 107.3(3) . .
B6 B12 B7 59.9(2) . .
C38 B12 H12 123.9 . .
B8 B12 H12 121.3 . .
B11 B12 H12 121.9 . .
B6 B12 H12 122.9 . .
B7 B12 H12 122.5 . .
C2 C1 C6 122.0(3) . .
C2 C1 N1 108.2(3) . .
C6 C1 N1 129.9(3) . .
C1 C2 N2 109.4(3) . .
C1 C2 C3 121.0(3) . .
N2 C2 C3 129.5(3) . .
C4 C3 C2 117.3(4) . .
C4 C3 H3A 121.4 . .
C2 C3 H3A 121.4 . .
C3 C4 C5 121.4(3) . .
C3 C4 H4A 119.3 . .
C5 C4 H4A 119.3 . .
C6 C5 C4 121.3(3) . .
C6 C5 H5A 119.3 . .
C4 C5 H5A 119.3 . .
C1 C6 C5 117.0(4) . .
C1 C6 H6A 121.5 . .
C5 C6 H6A 121.5 . .
C8 C7 C12 120.5(3) . .
C8 C7 N1 120.8(3) . .
C12 C7 N1 118.6(3) . .
C9 C8 C7 119.4(3) . .
C9 C8 H8A 120.3 . .
C7 C8 H8A 120.3 . .
C8 C9 C10 120.3(4) . .
C8 C9 H9A 119.8 . .
C10 C9 H9A 119.8 . .
C11 C10 C9 120.4(4) . .
C11 C10 H10A 119.8 . .
C9 C10 H10A 119.8 . .
C10 C11 C12 120.2(4) . .
C10 C11 H11A 119.9 . .
C12 C11 H11A 119.9 . .
C11 C12 C7 119.1(4) . .
C11 C12 H12A 120.4 . .
C7 C12 H12A 120.4 . .
C18 C13 C14 120.2(4) . .
C18 C13 N2 120.3(3) . .
C14 C13 N2 119.5(3) . .
C13 C14 C15 120.0(4) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C16 119.9(4) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C17 119.6(4) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C18 C17 C16 119.7(4) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C13 120.6(4) . .
C17 C18 H18 119.7 . .
C13 C18 H18 119.7 . .
C24 C19 N3 130.7(3) . .
C24 C19 C20 120.7(3) . .
N3 C19 C20 108.6(3) . .
C21 C20 C19 121.4(3) . .
C21 C20 N4 130.3(3) . .
C19 C20 N4 108.3(3) . .
C20 C21 C22 117.5(3) . .
C20 C21 H21 121.3 . .
C22 C21 H21 121.3 . .
C23 C22 C21 121.2(3) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C22 C23 C24 121.8(3) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C19 C24 C23 117.5(3) . .
C19 C24 H24 121.2 . .
C23 C24 H24 121.2 . .
C26 C25 C30 120.3(3) . .
C26 C25 N3 120.1(3) . .
C30 C25 N3 119.6(3) . .
C25 C26 C27 118.9(4) . .
C25 C26 H26 120.6 . .
C27 C26 H26 120.6 . .
C28 C27 C26 120.3(4) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C29 121.2(4) . .
C27 C28 H28 119.4 . .
C29 C28 H28 119.4 . .
C28 C29 C30 119.3(5) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
C25 C30 C29 120.1(4) . .
C25 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C36 C31 C32 120.7(3) . .
C36 C31 N4 119.6(3) . .
C32 C31 N4 119.6(3) . .
C31 C32 C33 119.5(3) . .
C31 C32 H32 120.2 . .
C33 C32 H32 120.2 . .
C34 C33 C32 120.5(3) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 119.7(3) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C34 C35 C36 120.0(4) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C31 C36 C35 119.4(3) . .
C31 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
B1 C37 B4 117.1(2) . .
B1 C37 B3 120.6(2) . .
B4 C37 B3 62.6(2) . .
B1 C37 B5 116.8(2) . .
B4 C37 B5 61.7(2) . .
B3 C37 B5 112.5(2) . .
B1 C37 B7 121.5(2) . .
B4 C37 B7 113.2(2) . .
B3 C37 B7 61.7(2) . .
B5 C37 B7 112.2(2) . .
B1 C37 B6 119.7(3) . .
B4 C37 B6 111.9(2) . .
B3 C37 B6 111.8(2) . .
B5 C37 B6 61.1(2) . .
B7 C37 B6 61.7(2) . .
B2 C38 B9 117.2(2) . .
B2 C38 B12 122.1(2) . .
B9 C38 B12 112.7(2) . .
B2 C38 B10 115.7(2) . .
B9 C38 B10 62.1(2) . .
B12 C38 B10 112.3(3) . .
B2 C38 B11 118.8(2) . .
B9 C38 B11 112.2(2) . .
B12 C38 B11 62.0(2) . .
B10 C38 B11 61.2(2) . .
B2 C38 B8 121.5(3) . .
B9 C38 B8 62.4(2) . .
B12 C38 B8 61.3(2) . .
B10 C38 B8 112.9(2) . .
B11 C38 B8 112.0(3) . .
C39A N5A B13A 109.3(2) . .
C39A N5A C45A 116.8(2) . .
B13A N5A C45A 133.8(2) . .
C40A N6A C51A 116.9(2) . .
C40A N6A B13A 108.1(2) . .
C51A N6A B13A 135.0(2) . .
N5A B13A N6A 105.7(2) . .
N5A B13A C57A 127.5(3) . .
N6A B13A C57A 126.8(3) . .
C57A B14A B18A 58.07(19) . .
C57A B14A B14A 105.09(19) . 2_655
B18A B14A B14A 109.1(2) . 2_655
C57A B14A B15A 105.1(2) . 2_655
B18A B14A B15A 60.81(19) . 2_655
B14A B14A B15A 60.6(2) 2_655 2_655
C57A B14A B15A 58.86(19) . .
B18A B14A B15A 107.7(2) . .
B14A B14A B15A 59.7(2) 2_655 .
B15A B14A B15A 108.1(2) 2_655 .
C57A B14A H14A 124.8 . .
B18A B14A H14A 121.3 . .
B14A B14A H14A 121.8 2_655 .
B15A B14A H14A 121.8 2_655 .
B15A B14A H14A 121.8 . .
C57A B15A B14A 105.6(2) . 2_655
C57A B15A B16A 59.12(19) . .
B14A B15A B16A 107.9(2) 2_655 .
C57A B15A B14A 59.53(18) . .
B14A B15A B14A 59.7(2) 2_655 .
B16A B15A B14A 108.4(2) . .
C57A B15A B18A 105.1(2) . 2_655
B14A B15A B18A 59.56(18) 2_655 2_655
B16A B15A B18A 59.82(19) . 2_655
B14A B15A B18A 107.3(2) . 2_655
C57A B15A H15A 123.8 . .
B14A B15A H15A 122.4 2_655 .
B16A B15A H15A 121.4 . .
B14A B15A H15A 121.5 . .
B18A B15A H15A 122.8 2_655 .
C57A B16A B17A 105.1(2) . 2_655
C57A B16A B18A 105.6(2) . 2_655
B17A B16A B18A 60.3(2) 2_655 2_655
C57A B16A B15A 59.20(18) . .
B17A B16A B15A 108.6(2) 2_655 .
B18A B16A B15A 60.3(2) 2_655 .
C57A B16A B17A 58.02(19) . .
B17A B16A B17A 60.0(2) 2_655 .
B18A B16A B17A 107.9(2) 2_655 .
B15A B16A B17A 107.5(2) . .
C57A B16A H16A 124.4 . .
B17A B16A H16A 122.0 2_655 .
B18A B16A H16A 121.9 2_655 .
B15A B16A H16A 121.2 . .
B17A B16A H16A 122.1 . .
C57A B17A B16A 105.5(2) . 2_655
C57A B17A B17A 105.4(2) . 2_655
B16A B17A B17A 60.8(2) 2_655 2_655
C57A B17A B18A 58.43(19) . .
B16A B17A B18A 60.2(2) 2_655 .
B17A B17A B18A 108.5(2) 2_655 .
C57A B17A B16A 59.3(2) . .
B16A B17A B16A 107.9(2) 2_655 .
B17A B17A B16A 59.2(2) 2_655 .
B18A B17A B16A 107.6(2) . .
C57A B17A H17A 124.2 . .
B16A B17A H17A 121.8 2_655 .
B17A B17A H17A 122.0 2_655 .
B18A B17A H17A 121.6 . .
B16A B17A H17A 121.9 . .
C57A B18A B14A 60.43(18) . .
C57A B18A B16A 105.2(2) . 2_655
B14A B18A B16A 107.9(2) . 2_655
C57A B18A B17A 58.77(19) . .
B14A B18A B17A 108.8(2) . .
B16A B18A B17A 59.5(2) 2_655 .
C57A B18A B15A 106.0(2) . 2_655
B14A B18A B15A 59.6(2) . 2_655
B16A B18A B15A 59.8(2) 2_655 2_655
B17A B18A B15A 107.5(2) . 2_655
C57A B18A H18A 123.5 . .
B14A B18A H18A 120.9 . .
B16A B18A H18A 122.7 2_655 .
B17A B18A H18A 121.7 . .
B15A B18A H18A 122.5 2_655 .
C44A C39A C40A 121.1(3) . .
C44A C39A N5A 131.0(3) . .
C40A C39A N5A 107.8(3) . .
C41A C40A C39A 121.0(3) . .
C41A C40A N6A 130.0(3) . .
C39A C40A N6A 109.1(3) . .
C40A C41A C42A 117.3(3) . .
C40A C41A H41A 121.4 . .
C42A C41A H41A 121.4 . .
C43A C42A C41A 121.4(3) . .
C43A C42A H42A 119.3 . .
C41A C42A H42A 119.3 . .
C42A C43A C44A 121.2(3) . .
C42A C43A H43A 119.4 . .
C44A C43A H43A 119.4 . .
C39A C44A C43A 118.0(3) . .
C39A C44A H44A 121.0 . .
C43A C44A H44A 121.0 . .
C46A C45A C50A 120.7(3) . .
C46A C45A N5A 120.0(3) . .
C50A C45A N5A 119.2(3) . .
C45A C46A C47A 120.0(3) . .
C45A C46A H46A 120.0 . .
C47A C46A H46A 120.0 . .
C46A C47A C48A 120.0(3) . .
C46A C47A H47A 120.0 . .
C48A C47A H47A 120.0 . .
C49A C48A C47A 119.7(3) . .
C49A C48A H48A 120.1 . .
C47A C48A H48A 120.1 . .
C48A C49A C50A 120.6(3) . .
C48A C49A H49A 119.7 . .
C50A C49A H49A 119.7 . .
C45A C50A C49A 118.9(3) . .
C45A C50A H50A 120.5 . .
C49A C50A H50A 120.5 . .
C56A C51A C52A 121.2(3) . .
C56A C51A N6A 119.7(3) . .
C52A C51A N6A 119.0(3) . .
C51A C52A C53A 117.8(4) . .
C51A C52A H52A 121.1 . .
C53A C52A H52A 121.1 . .
C54A C53A C52A 121.7(4) . .
C54A C53A H53A 119.1 . .
C52A C53A H53A 119.1 . .
C55A C54A C53A 119.8(3) . .
C55A C54A H54A 120.1 . .
C53A C54A H54A 120.1 . .
C54A C55A C56A 120.8(4) . .
C54A C55A H55A 119.6 . .
C56A C55A H55A 119.6 . .
C51A C56A C55A 118.7(4) . .
C51A C56A H56A 120.6 . .
C55A C56A H56A 120.6 . .
B13A C57A B18A 117.7(3) . .
B13A C57A B17A 117.8(2) . .
B18A C57A B17A 62.8(2) . .
B13A C57A B16A 119.1(2) . .
B18A C57A B16A 113.9(2) . .
B17A C57A B16A 62.7(2) . .
B13A C57A B15A 119.5(3) . .
B18A C57A B15A 112.8(2) . .
B17A C57A B15A 113.4(2) . .
B16A C57A B15A 61.7(2) . .
B13A C57A B14A 119.4(2) . .
B18A C57A B14A 61.5(2) . .
B17A C57A B14A 112.9(2) . .
B16A C57A B14A 112.2(2) . .
B15A C57A B14A 61.6(2) . .
Cl1 C58 Cl2B 113.4(6) . .
Cl1 C58 Cl2A 111.9(6) . .
Cl2B C58 Cl2A 17.0(4) . .
Cl1 C58 H58A 109.2 . .
Cl2B C58 H58A 93.4 . .
Cl2A C58 H58A 109.2 . .
Cl1 C58 H58B 109.2 . .
Cl2B C58 H58B 121.8 . .
Cl2A C58 H58B 109.2 . .
H58A C58 H58B 107.9 . .
Cl1 C58 H58C 108.9 . .
Cl2B C58 H58C 108.9 . .
Cl2A C58 H58C 123.3 . .
H58A C58 H58C 17.7 . .
H58B C58 H58C 92.0 . .
Cl1 C58 H58D 108.9 . .
Cl2B C58 H58D 108.9 . .
Cl2A C58 H58D 94.4 . .
H58A C58 H58D 122.3 . .
H58B C58 H58D 17.1 . .
H58C C58 H58D 107.7 . .
Cl4 C59 Cl3 122.4(8) . .
Cl4 C59 H59C 106.7 . .
Cl3 C59 H59C 106.7 . .
Cl4 C59 H59D 106.7 . .
Cl3 C59 H59D 106.7 . .
H59C C59 H59D 106.6 . .
Cl3B C59B Cl4B 118(2) . .
Cl3B C59B H59A 107.7 . .
Cl4B C59B H59A 107.7 . .
Cl3B C59B H59B 107.7 . .
Cl4B C59B H59B 107.7 . .
H59A C59B H59B 107.1 . .
C60 Cl5 C60 78.1(7) 2_655 .
C60 Cl6 C60 79.9(7) . 2_655
Cl6 C60 Cl5 101.0(5) . .
Cl6 C60 H60A 111.6 . .
Cl5 C60 H60A 111.6 . .
Cl6 C60 H60B 111.6 . .
Cl5 C60 H60B 111.6 . .
H60A C60 H60B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.398(4) .
N1 C7 1.427(4) .
N1 B1 1.433(4) .
N2 C2 1.394(4) .
N2 C13 1.422(4) .
N2 B1 1.442(4) .
N3 C19 1.397(4) .
N3 B2 1.433(4) .
N3 C25 1.445(4) .
N4 C20 1.406(4) .
N4 B2 1.436(4) .
N4 C31 1.444(4) .
B1 C37 1.582(4) .
B2 C38 1.585(4) .
B3 C37 1.715(5) .
B3 B9 1.757(5) .
B3 B7 1.763(6) .
B3 B8 1.765(5) .
B3 B4 1.779(5) .
B3 H3 1.1200 .
B4 C37 1.709(5) .
B4 B5 1.759(5) .
B4 B10 1.762(4) .
B4 B9 1.771(5) .
B4 H4 1.1200 .
B5 C37 1.722(4) .
B5 B10 1.742(5) .
B5 B6 1.756(6) .
B5 B11 1.757(5) .
B5 H5 1.1200 .
B6 C37 1.731(4) .
B6 B11 1.742(5) .
B6 B12 1.770(6) .
B6 B7 1.772(6) .
B6 H6 1.1200 .
B7 C37 1.724(5) .
B7 B8 1.757(6) .
B7 B12 1.779(5) .
B7 H7 1.1200 .
B8 C38 1.719(4) .
B8 B12 1.750(6) .
B8 B9 1.773(6) .
B8 H8 1.1200 .
B9 C38 1.702(4) .
B9 B10 1.765(5) .
B9 H9 1.1200 .
B10 C38 1.717(4) .
B10 B11 1.748(5) .
B10 H10 1.1200 .
B11 C38 1.717(5) .
B11 B12 1.765(6) .
B11 H11 1.1200 .
B12 C38 1.712(5) .
B12 H12 1.1200 .
C1 C2 1.389(5) .
C1 C6 1.389(4) .
C2 C3 1.395(5) .
C3 C4 1.392(5) .
C3 H3A 0.9500 .
C4 C5 1.395(6) .
C4 H4A 0.9500 .
C5 C6 1.393(5) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.390(5) .
C7 C12 1.393(5) .
C8 C9 1.364(5) .
C8 H8A 0.9500 .
C9 C10 1.395(6) .
C9 H9A 0.9500 .
C10 C11 1.362(6) .
C10 H10A 0.9500 .
C11 C12 1.388(5) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C18 1.384(5) .
C13 C14 1.384(5) .
C14 C15 1.385(7) .
C14 H14 0.9500 .
C15 C16 1.390(7) .
C15 H15 0.9500 .
C16 C17 1.405(7) .
C16 H16 0.9500 .
C17 C18 1.370(6) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.380(5) .
C19 C20 1.400(5) .
C20 C21 1.378(4) .
C21 C22 1.387(5) .
C21 H21 0.9500 .
C22 C23 1.374(6) .
C22 H22 0.9500 .
C23 C24 1.385(5) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.364(5) .
C25 C30 1.381(6) .
C26 C27 1.413(6) .
C26 H26 0.9500 .
C27 C28 1.342(7) .
C27 H27 0.9500 .
C28 C29 1.370(8) .
C28 H28 0.9500 .
C29 C30 1.388(6) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.377(4) .
C31 C32 1.378(4) .
C32 C33 1.392(5) .
C32 H32 0.9500 .
C33 C34 1.374(6) .
C33 H33 0.9500 .
C34 C35 1.387(6) .
C34 H34 0.9500 .
C35 C36 1.398(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
N5A C39A 1.399(4) .
N5A B13A 1.431(4) .
N5A C45A 1.435(4) .
N6A C40A 1.407(4) .
N6A C51A 1.423(4) .
N6A B13A 1.432(4) .
B13A C57A 1.587(3) .
B14A C57A 1.736(4) .
B14A B18A 1.754(5) .
B14A B14A 1.755(6) 2_655
B14A B15A 1.755(5) 2_655
B14A B15A 1.772(5) .
B14A H14A 1.1200 .
B15A C57A 1.724(4) .
B15A B14A 1.755(5) 2_655
B15A B16A 1.767(5) .
B15A B18A 1.776(5) 2_655
B15A H15A 1.1200 .
B16A C57A 1.722(4) .
B16A B17A 1.753(5) 2_655
B16A B18A 1.767(5) 2_655
B16A B17A 1.781(6) .
B16A H16A 1.1200 .
B17A C57A 1.700(4) .
B17A B16A 1.753(5) 2_655
B17A B17A 1.767(7) 2_655
B17A B18A 1.768(5) .
B17A H17A 1.1200 .
B18A C57A 1.694(5) .
B18A B16A 1.766(5) 2_655
B18A B15A 1.776(5) 2_655
B18A H18A 1.1200 .
C39A C44A 1.378(4) .
C39A C40A 1.394(3) .
C40A C41A 1.390(4) .
C41A C42A 1.393(4) .
C41A H41A 0.9500 .
C42A C43A 1.379(4) .
C42A H42A 0.9500 .
C43A C44A 1.383(4) .
C43A H43A 0.9500 .
C44A H44A 0.9500 .
C45A C46A 1.375(4) .
C45A C50A 1.378(4) .
C46A C47A 1.378(5) .
C46A H46A 0.9500 .
C47A C48A 1.380(6) .
C47A H47A 0.9500 .
C48A C49A 1.375(6) .
C48A H48A 0.9500 .
C49A C50A 1.390(4) .
C49A H49A 0.9500 .
C50A H50A 0.9500 .
C51A C56A 1.382(5) .
C51A C52A 1.385(5) .
C52A C53A 1.391(5) .
C52A H52A 0.9500 .
C53A C54A 1.361(7) .
C53A H53A 0.9500 .
C54A C55A 1.359(7) .
C54A H54A 0.9500 .
C55A C56A 1.391(5) .
C55A H55A 0.9500 .
C56A H56A 0.9500 .
Cl1 C58 1.667(9) .
Cl2A C58 1.741(14) .
Cl2B C58 1.689(14) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58 H58C 0.9900 .
C58 H58D 0.9900 .
Cl3 C59 1.641(10) .
Cl4 C59 1.635(9) .
C59 H59C 0.9900 .
C59 H59D 0.9900 .
Cl3B C59B 1.619(18) .
Cl4B C59B 1.622(19) .
C59B H59A 0.9900 .
C59B H59B 0.9900 .
Cl5 C60 1.861(11) 2_655
Cl5 C60 1.861(11) .
Cl6 C60 1.825(12) .
Cl6 C60 1.825(11) 2_655
C60 H60A 0.9900 .
C60 H60B 0.9900 .
