#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/28/4022840.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_4022840
loop_
_publ_author_name
'Nicolas Christinat'
'Rosario Scopelliti'
'Kay Severin'
_publ_contact_author_address
;
Institut des Sciences et Ingénierie Chimiques 
Ecole Polytechnique Fédérale de Lausanne
1015 Lausanne
Switzerland
;
_publ_contact_author_email       kay.severin@epfl.ch
_publ_contact_author_fax         '+41 21 693 9305'
_publ_contact_author_name        'Kay Severin'
_publ_contact_author_phone       '+41 21 693 9302'
_publ_section_title
;
 Multicomponent Assembly of Boron-Based Dendritic Nanostructures
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2192
_journal_page_last               2200
_journal_paper_doi               10.1021/jo062607p
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C90 H65 B5 N10 O10, 1/2(C5 H12), 2(C H Cl3)'
_chemical_formula_sum            'C94.5 H73 B5 Cl6 N10 O10'
_chemical_formula_weight         1775.38
_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                112.104(8)
_cell_angle_beta                 101.901(9)
_cell_angle_gamma                94.520(9)
_cell_formula_units_Z            2
_cell_length_a                   15.9647(19)
_cell_length_b                   16.2747(18)
_cell_length_c                   19.192(2)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.743
_cell_measurement_theta_min      3.756
_cell_volume                     4452.9(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51049
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7178
_exptl_absorpt_correction_type   'multi-scan, SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1834
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.556
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         12101
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.556
_refine_ls_R_factor_all          0.1972
_refine_ls_R_factor_gt           0.1268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3497
_refine_ls_wR_factor_ref         0.4102
_reflns_number_gt                7286
_reflns_number_total             12101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo062607psi20061219_031726_4.cif
_cod_data_source_block           compound_7
_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_formula_sum        'C94.50 H73 B5 Cl6 N10 O10'
_cod_database_code               4022840
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
O1 O -0.1644(4) 0.1089(4) 0.2213(3) 0.0490(15) Uani 1 1 d .
O2 O -0.1888(3) 0.0628(3) 0.3204(3) 0.0440(14) Uani 1 1 d .
O3 O 0.0169(3) 0.4312(3) 0.5410(3) 0.0385(13) Uani 1 1 d .
O4 O -0.0235(3) 0.3118(3) 0.5780(3) 0.0392(13) Uani 1 1 d .
O5 O 0.3559(3) 0.2893(3) 0.6412(3) 0.0422(14) Uani 1 1 d .
O6 O 0.2487(3) 0.1966(3) 0.6629(3) 0.0371(13) Uani 1 1 d .
O7 O 0.3555(3) -0.1125(3) 0.4194(3) 0.0398(13) Uani 1 1 d .
O8 O 0.2393(3) -0.1281(3) 0.4769(3) 0.0376(13) Uani 1 1 d .
O9 O 0.0029(4) -0.2491(4) 0.1533(3) 0.0513(15) Uani 1 1 d .
O10 O -0.0432(3) -0.2133(3) 0.2698(3) 0.0433(14) Uani 1 1 d .
N1 N -0.0917(4) 0.2968(4) 0.4447(4) 0.0374(16) Uani 1 1 d .
N2 N 0.2120(4) 0.3358(4) 0.6460(4) 0.0378(16) Uani 1 1 d .
N3 N 0.3400(4) 0.0194(4) 0.5339(4) 0.0405(17) Uani 1 1 d .
N4 N 0.1121(4) -0.2188(4) 0.2760(4) 0.0441(17) Uani 1 1 d .
N5 N -0.1400(4) -0.0459(4) 0.2110(4) 0.0470(18) Uani 1 1 d .
N6 N -0.5557(5) -0.2266(5) 0.1412(4) 0.0516(19) Uani 1 1 d .
N7 N -0.2386(5) 0.7009(4) 0.6515(4) 0.0487(18) Uani 1 1 d .
N8 N 0.3481(6) 0.3378(5) 1.0241(5) 0.065(2) Uani 1 1 d .
N9 N 0.5014(4) -0.3603(4) 0.4613(4) 0.0326(15) Uani 1 1 d .
N10 N -0.2001(5) -0.6302(5) 0.1775(4) 0.055(2) Uani 1 1 d .
C1 C -0.1378(5) 0.1764(5) 0.2898(5) 0.043(2) Uani 1 1 d .
C2 C -0.1504(5) 0.1499(5) 0.3506(5) 0.0365(19) Uani 1 1 d .
C3 C -0.1288(4) 0.2096(5) 0.4253(5) 0.037(2) Uani 1 1 d .
H3 H -0.1393 0.1912 0.4647 0.044 Uiso 1 1 calc R
C4 C -0.0813(5) 0.3236(5) 0.3882(5) 0.041(2) Uani 1 1 d .
H4 H -0.0584 0.3850 0.4024 0.049 Uiso 1 1 calc R
C5 C -0.1034(5) 0.2637(5) 0.3079(5) 0.043(2) Uani 1 1 d .
H5 H -0.0945 0.2835 0.2689 0.051 Uiso 1 1 calc R
C6 C 0.0872(5) 0.4075(5) 0.5757(4) 0.0324(18) Uani 1 1 d .
C7 C 0.0625(5) 0.3357(5) 0.5967(4) 0.0305(17) Uani 1 1 d .
C8 C 0.1255(5) 0.3023(5) 0.6318(5) 0.039(2) Uani 1 1 d .
H8 H 0.1096 0.2551 0.6468 0.047 Uiso 1 1 calc R
C9 C 0.2346(5) 0.4042(5) 0.6284(5) 0.0377(19) Uani 1 1 d .
H9 H 0.2945 0.4288 0.6415 0.045 Uiso 1 1 calc R
C10 C 0.1725(4) 0.4426(5) 0.5903(4) 0.0321(18) Uani 1 1 d .
H10 H 0.1899 0.4900 0.5760 0.038 Uiso 1 1 calc R
C11 C 0.3568(5) 0.2048(5) 0.6026(5) 0.039(2) Uani 1 1 d .
C12 C 0.2942(5) 0.1479(5) 0.6155(4) 0.0318(17) Uani 1 1 d .
C13 C 0.2879(5) 0.0567(5) 0.5825(4) 0.0336(18) Uani 1 1 d .
H13 H 0.2480 0.0192 0.5928 0.040 Uiso 1 1 calc R
C14 C 0.3995(5) 0.0719(5) 0.5221(5) 0.045(2) Uani 1 1 d .
H14 H 0.4356 0.0444 0.4895 0.054 Uiso 1 1 calc R
C15 C 0.4105(5) 0.1683(5) 0.5568(5) 0.0365(19) Uani 1 1 d .
H15 H 0.4533 0.2049 0.5484 0.044 Uiso 1 1 calc R
C16 C 0.2820(6) -0.1469(5) 0.3667(5) 0.0380(19) Uani 1 1 d .
C17 C 0.2107(5) -0.1560(5) 0.3998(5) 0.0325(18) Uani 1 1 d .
C18 C 0.1289(6) -0.1936(5) 0.3538(5) 0.041(2) Uani 1 1 d .
H18 H 0.0832 -0.2023 0.3765 0.050 Uiso 1 1 calc R
C19 C 0.1787(5) -0.2133(5) 0.2428(5) 0.044(2) Uani 1 1 d .
H19 H 0.1663 -0.2350 0.1877 0.053 Uiso 1 1 calc R
C20 C 0.2655(6) -0.1766(5) 0.2865(6) 0.048(2) Uani 1 1 d .
H20 H 0.3107 -0.1725 0.2620 0.057 Uiso 1 1 calc R
C21 C -0.0423(6) -0.1832(6) 0.1642(5) 0.051(2) Uani 1 1 d .
C22 C -0.0694(5) -0.1591(5) 0.2341(5) 0.039(2) Uani 1 1 d .
C23 C -0.1182(5) -0.0938(5) 0.2552(5) 0.041(2) Uani 1 1 d .
H23 H -0.1375 -0.0811 0.3012 0.049 Uiso 1 1 calc R
C24 C -0.1167(6) -0.0673(6) 0.1445(5) 0.048(2) Uani 1 1 d .
H24 H -0.1343 -0.0353 0.1131 0.057 Uiso 1 1 calc R
C25 C -0.0664(6) -0.1366(6) 0.1182(6) 0.060(3) Uani 1 1 d .
H25 H -0.0502 -0.1500 0.0707 0.072 Uiso 1 1 calc R
C26 C -0.2985(6) -0.0152(5) 0.1847(5) 0.048(2) Uani 1 1 d .
C27 C -0.3447(5) -0.0893(5) 0.1906(5) 0.042(2) Uani 1 1 d .
H27 H -0.3150 -0.1160 0.2225 0.050 Uiso 1 1 calc R
C28 C -0.4303(6) -0.1241(5) 0.1524(5) 0.043(2) Uani 1 1 d .
C29 C -0.4730(7) -0.0849(6) 0.1046(5) 0.060(3) Uani 1 1 d .
H29 H -0.5320 -0.1084 0.0766 0.072 Uiso 1 1 calc R
C30 C -0.4301(7) -0.0128(6) 0.0982(6) 0.069(3) Uani 1 1 d .
H30 H -0.4597 0.0149 0.0671 0.083 Uiso 1 1 calc R
C31 C -0.3435(7) 0.0194(6) 0.1370(5) 0.059(3) Uani 1 1 d .
H31 H -0.3141 0.0678 0.1301 0.070 Uiso 1 1 calc R
C32 C -0.4744(6) -0.1965(5) 0.1653(5) 0.046(2) Uani 1 1 d .
H32 H -0.4397 -0.2236 0.1942 0.056 Uiso 1 1 calc R
C33 C -0.5902(6) -0.2921(6) 0.1667(5) 0.051(2) Uani 1 1 d .
C34 C -0.5633(5) -0.2836(6) 0.2436(5) 0.047(2) Uani 1 1 d .
H34 H -0.5180 -0.2360 0.2795 0.056 Uiso 1 1 calc R
C35 C -0.6001(6) -0.3415(6) 0.2676(5) 0.047(2) Uani 1 1 d .
H35 H -0.5807 -0.3340 0.3202 0.056 Uiso 1 1 calc R
C36 C -0.6666(7) -0.4124(6) 0.2167(6) 0.059(3) Uani 1 1 d .
H36 H -0.6932 -0.4527 0.2341 0.071 Uiso 1 1 calc R
C37 C -0.6924(8) -0.4227(7) 0.1412(7) 0.081(3) Uani 1 1 d .
H37 H -0.7358 -0.4720 0.1048 0.097 Uiso 1 1 calc R
C38 C -0.6548(7) -0.3604(7) 0.1170(6) 0.070(3) Uani 1 1 d .
H38 H -0.6752 -0.3664 0.0649 0.084 Uiso 1 1 calc R
C39 C -0.1374(4) 0.4151(5) 0.5635(4) 0.0293(17) Uani 1 1 d .
C40 C -0.2104(5) 0.3710(5) 0.5742(5) 0.0377(19) Uani 1 1 d .
H40 H -0.2174 0.3078 0.5601 0.045 Uiso 1 1 calc R
C41 C -0.2726(5) 0.4183(5) 0.6051(4) 0.0328(18) Uani 1 1 d .
H41 H -0.3216 0.3871 0.6111 0.039 Uiso 1 1 calc R
C42 C -0.2631(5) 0.5100(5) 0.6267(5) 0.0367(19) Uani 1 1 d .
H42 H -0.3042 0.5426 0.6494 0.044 Uiso 1 1 calc R
C43 C -0.1925(5) 0.5547(5) 0.6150(5) 0.0358(19) Uani 1 1 d .
C44 C -0.1320(5) 0.5076(5) 0.5839(4) 0.0344(18) Uani 1 1 d .
H44 H -0.0846 0.5392 0.5761 0.041 Uiso 1 1 calc R
C45 C -0.1799(5) 0.6532(5) 0.6324(5) 0.043(2) Uani 1 1 d .
H45 H -0.1272 0.6813 0.6292 0.052 Uiso 1 1 calc R
C46 C -0.2122(6) 0.7956(6) 0.6718(6) 0.060(3) Uani 1 1 d .
C47 C -0.2721(7) 0.8406(6) 0.6450(7) 0.068(3) Uani 1 1 d .
H47 H -0.3279 0.8079 0.6134 0.082 Uiso 1 1 calc R
C48 C -0.2538(9) 0.9307(7) 0.6626(8) 0.090(4) Uani 1 1 d .
H48 H -0.2958 0.9608 0.6440 0.108 Uiso 1 1 calc R
C49 C -0.1680(8) 0.9786(6) 0.7105(9) 0.096(4) Uani 1 1 d .
H49 H -0.1510 1.0404 0.7215 0.116 Uiso 1 1 calc R
C50 C -0.1134(9) 0.9343(8) 0.7388(10) 0.120(6) Uani 1 1 d .
H50 H -0.0582 0.9662 0.7721 0.144 Uiso 1 1 calc R
C51 C -0.1342(8) 0.8435(7) 0.7216(9) 0.105(5) Uani 1 1 d .
H51 H -0.0944 0.8146 0.7443 0.125 Uiso 1 1 calc R
C52 C 0.3190(5) 0.3508(5) 0.7763(5) 0.0353(18) Uani 1 1 d .
C53 C 0.3848(5) 0.4277(5) 0.8065(5) 0.050(2) Uani 1 1 d .
H53 H 0.4039 0.4501 0.7723 0.060 Uiso 1 1 calc R
C54 C 0.4205(6) 0.4691(6) 0.8841(6) 0.060(3) Uani 1 1 d .
H54 H 0.4650 0.5204 0.9037 0.072 Uiso 1 1 calc R
C55 C 0.3938(6) 0.4387(7) 0.9356(6) 0.065(3) Uani 1 1 d .
H55 H 0.4185 0.4697 0.9900 0.078 Uiso 1 1 calc R
C56 C 0.3294(5) 0.3609(6) 0.9063(5) 0.043(2) Uani 1 1 d .
C57 C 0.2929(5) 0.3219(5) 0.8286(5) 0.040(2) Uani 1 1 d .
H57 H 0.2468 0.2721 0.8091 0.048 Uiso 1 1 calc R
C58 C 0.3046(6) 0.3187(7) 0.9562(6) 0.058(3) Uani 1 1 d .
H58 H 0.2532 0.2748 0.9361 0.069 Uiso 1 1 calc R
C59 C 0.3241(7) 0.2828(6) 1.0640(6) 0.064(3) Uani 1 1 d .
C60 C 0.3301(7) 0.3263(7) 1.1444(6) 0.069(3) Uani 1 1 d .
H60 H 0.3445 0.3900 1.1697 0.083 Uiso 1 1 calc R
C61 C 0.3149(9) 0.2754(8) 1.1865(7) 0.094(4) Uani 1 1 d .
H61 H 0.3175 0.3043 1.2403 0.113 Uiso 1 1 calc R
C62 C 0.2962(9) 0.1832(9) 1.1493(7) 0.093(4) Uani 1 1 d .
H62 H 0.2878 0.1482 1.1781 0.112 Uiso 1 1 calc R
C63 C 0.2895(8) 0.1419(7) 1.0727(7) 0.083(3) Uani 1 1 d .
H63 H 0.2741 0.0782 1.0483 0.100 Uiso 1 1 calc R
C64 C 0.3040(7) 0.1878(7) 1.0283(6) 0.067(3) Uani 1 1 d .
H64 H 0.3007 0.1565 0.9746 0.081 Uiso 1 1 calc R
C65 C 0.3969(5) -0.1204(5) 0.5575(5) 0.0376(19) Uani 1 1 d .
C66 C 0.4226(6) -0.0740(6) 0.6392(6) 0.057(3) Uani 1 1 d .
H66 H 0.4080 -0.0162 0.6626 0.068 Uiso 1 1 calc R
C67 C 0.4681(7) -0.1108(7) 0.6852(6) 0.060(3) Uani 1 1 d .
H67 H 0.4808 -0.0807 0.7403 0.072 Uiso 1 1 calc R
C68 C 0.4965(6) -0.1941(6) 0.6509(5) 0.047(2) Uani 1 1 d .
H68 H 0.5305 -0.2185 0.6826 0.057 Uiso 1 1 calc R
C69 C 0.4737(5) -0.2398(5) 0.5697(5) 0.0360(19) Uani 1 1 d .
C70 C 0.4234(5) -0.2025(5) 0.5255(5) 0.0338(18) Uani 1 1 d .
H70 H 0.4063 -0.2347 0.4706 0.041 Uiso 1 1 calc R
C71 C 0.5053(5) -0.3250(5) 0.5334(5) 0.0329(18) Uani 1 1 d .
H71 H 0.5294 -0.3543 0.5653 0.040 Uiso 1 1 calc R
C72 C 0.5375(5) -0.4382(5) 0.4297(5) 0.0306(17) Uani 1 1 d .
C73 C 0.6072(5) -0.4616(5) 0.4714(5) 0.0360(19) Uani 1 1 d .
H73 H 0.6337 -0.4236 0.5244 0.043 Uiso 1 1 calc R
C74 C 0.6381(5) -0.5411(5) 0.4351(5) 0.0365(19) Uani 1 1 d .
H74 H 0.6833 -0.5580 0.4650 0.044 Uiso 1 1 calc R
C75 C 0.6054(5) -0.5943(5) 0.3590(5) 0.041(2) Uani 1 1 d .
H75 H 0.6288 -0.6466 0.3351 0.049 Uiso 1 1 calc R
C76 C 0.5363(6) -0.5715(6) 0.3154(5) 0.048(2) Uani 1 1 d .
H76 H 0.5123 -0.6087 0.2618 0.058 Uiso 1 1 calc R
C77 C 0.5029(5) -0.4934(5) 0.3515(5) 0.040(2) Uani 1 1 d .
H77 H 0.4561 -0.4781 0.3219 0.048 Uiso 1 1 calc R
C78 C 0.0065(6) -0.3713(6) 0.2168(5) 0.050(2) Uani 1 1 d .
C79 C 0.0719(7) -0.4163(6) 0.2284(5) 0.056(2) Uani 1 1 d .
H79 H 0.1296 -0.3855 0.2413 0.068 Uiso 1 1 calc R
C80 C 0.0611(7) -0.5055(6) 0.2229(6) 0.066(3) Uani 1 1 d .
H80 H 0.1096 -0.5342 0.2308 0.079 Uiso 1 1 calc R
C81 C -0.0199(6) -0.5477(6) 0.2061(5) 0.053(2) Uani 1 1 d .
H81 H -0.0285 -0.6079 0.2023 0.063 Uiso 1 1 calc R
C82 C -0.0923(6) -0.5082(5) 0.1939(5) 0.049(2) Uani 1 1 d .
C83 C -0.0773(7) -0.4170(6) 0.1993(5) 0.056(2) Uani 1 1 d .
H83 H -0.1254 -0.3880 0.1907 0.067 Uiso 1 1 calc R
C84 C -0.1819(6) -0.5526(6) 0.1772(5) 0.052(2) Uani 1 1 d .
H84 H -0.2281 -0.5225 0.1659 0.062 Uiso 1 1 calc R
C85 C -0.2878(5) -0.6710(6) 0.1578(6) 0.051(2) Uani 1 1 d .
C86 C -0.3135(6) -0.7231(6) 0.1945(5) 0.056(2) Uani 1 1 d .
H86 H -0.2723 -0.7293 0.2350 0.068 Uiso 1 1 calc R
C87 C -0.3997(7) -0.7671(6) 0.1729(6) 0.060(3) Uani 1 1 d .
H87 H -0.4165 -0.8005 0.2006 0.072 Uiso 1 1 calc R
C88 C -0.4566(7) -0.7635(6) 0.1165(7) 0.069(3) Uani 1 1 d .
H88 H -0.5146 -0.7937 0.1036 0.083 Uiso 1 1 calc R
C89 C -0.4338(7) -0.7141(7) 0.0723(8) 0.086(4) Uani 1 1 d .
H89 H -0.4756 -0.7125 0.0299 0.103 Uiso 1 1 calc R
C90 C -0.3495(8) -0.6693(7) 0.0937(7) 0.072(3) Uani 1 1 d .
H90 H -0.3326 -0.6369 0.0653 0.086 Uiso 1 1 calc R
B1 B -0.2012(7) 0.0279(6) 0.2331(6) 0.045(2) Uani 1 1 d .
B2 B -0.0619(6) 0.3645(6) 0.5320(6) 0.040(2) Uani 1 1 d .
B3 B 0.2843(5) 0.2945(6) 0.6846(6) 0.037(2) Uani 1 1 d .
B4 B 0.3329(6) -0.0878(6) 0.4967(6) 0.041(2) Uani 1 1 d .
B5 B 0.0178(6) -0.2665(7) 0.2269(6) 0.046(2) Uani 1 1 d .
Cl1 Cl 0.2841(3) 0.8848(2) 0.9912(2) 0.1064(12) Uani 1 1 d .
Cl2 Cl 0.1825(3) 0.7562(3) 1.0278(2) 0.1227(14) Uani 1 1 d .
Cl3 Cl 0.2717(4) 0.9293(3) 1.1466(3) 0.148(2) Uani 1 1 d .
C91 C 0.2749(10) 0.8424(8) 1.0600(7) 0.095(4) Uani 1 1 d .
H91 H 0.3279 0.8158 1.0707 0.115 Uiso 1 1 calc R
C92 C -0.0894(18) 0.865(2) 0.5466(16) 0.107(10) Uani 0.50 1 d P
H92A H -0.1499 0.8548 0.5490 0.161 Uiso 0.67 1 calc PR
H92B H -0.0512 0.8564 0.5895 0.161 Uiso 0.67 1 calc PR
H92C H -0.0828 0.8219 0.4970 0.161 Uiso 0.67 1 calc PR
C93 C -0.0688(8) 0.9457(9) 0.5524(7) 0.081(3) Uani 1 1 d .
H93A H -0.0377 0.9842 0.6070 0.097 Uiso 1 1 calc R
H93B H -0.1228 0.9690 0.5398 0.097 Uiso 1 1 calc R
C94 C -0.0097(13) 0.9542(9) 0.4976(9) 0.131(6) Uani 1 1 d .
H94A H 0.0456 0.9337 0.5118 0.158 Uiso 1 1 calc R
H94B H -0.0394 0.9137 0.4431 0.158 Uiso 1 1 calc R
Cl4 Cl -0.0723(6) 0.4389(4) 0.9889(4) 0.210(3) Uani 1 1 d .
Cl5 Cl 0.1071(5) 0.3843(6) 1.0308(5) 0.136(3) Uani 0.50 1 d P
C95 C 0.050(2) 0.4498(17) 0.9879(17) 0.112(10) Uani 0.50 1 d P
H95 H 0.0495 0.4209 0.9317 0.134 Uiso 0.50 1 calc PR
Cl6 Cl 0.0653(9) 0.8454(9) 0.8759(9) 0.206(5) Uiso 0.50 1 d PD
Cl7 Cl -0.0793(13) 0.7648(13) 0.9049(14) 0.311(10) Uiso 0.50 1 d PD
Cl8 Cl -0.0350(16) 0.9534(13) 0.9673(16) 0.372(14) Uiso 0.50 1 d PD
C96 C -0.035(2) 0.8535(17) 0.893(2) 0.31(4) Uiso 0.50 1 d PD
H96 H -0.0736 0.8541 0.8450 0.377 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 O1 B1 107.7(6) .
C2 O2 B1 106.9(6) .
C6 O3 B2 106.7(6) .
C7 O4 B2 106.9(6) .
C11 O5 B3 107.4(6) .
C12 O6 B3 106.2(5) .
C16 O7 B4 105.8(6) .
C17 O8 B4 105.7(6) .
C21 O9 B5 106.4(6) .
C22 O10 B5 106.7(6) .
C4 N1 C3 119.6(7) .
C4 N1 B2 120.4(6) .
C3 N1 B2 120.0(7) .
C9 N2 C8 119.9(7) .
C9 N2 B3 119.8(6) .
C8 N2 B3 120.4(6) .
C14 N3 C13 120.6(7) .
C14 N3 B4 120.3(6) .
C13 N3 B4 118.9(6) .
C18 N4 C19 119.7(8) .
C18 N4 B5 117.3(7) .
C19 N4 B5 122.4(7) .
C24 N5 C23 119.2(8) .
C24 N5 B1 119.4(7) .
C23 N5 B1 121.1(7) .
C32 N6 C33 118.0(7) .
C45 N7 C46 113.8(7) .
C58 N8 C59 117.9(9) .
C71 N9 C72 120.9(6) .
C84 N10 C85 119.6(8) .
O1 C1 C5 128.9(8) .
O1 C1 C2 111.5(7) .
C5 C1 C2 119.5(8) .
C3 C2 O2 128.7(7) .
C3 C2 C1 121.0(7) .
O2 C2 C1 110.2(7) .
C2 C3 N1 120.2(7) .
C2 C3 H3 119.9 .
N1 C3 H3 119.9 .
N1 C4 C5 122.8(7) .
N1 C4 H4 118.6 .
C5 C4 H4 118.6 .
C1 C5 C4 116.8(7) .
C1 C5 H5 121.6 .
C4 C5 H5 121.6 .
O3 C6 C10 128.2(6) .
O3 C6 C7 110.8(6) .
C10 C6 C7 121.0(7) .
O4 C7 C8 129.3(6) .
O4 C7 C6 111.6(6) .
C8 C7 C6 119.0(7) .
C7 C8 N2 120.9(7) .
C7 C8 H8 119.6 .
N2 C8 H8 119.6 .
N2 C9 C10 122.7(7) .
N2 C9 H9 118.6 .
C10 C9 H9 118.6 .
C6 C10 C9 116.4(6) .
C6 C10 H10 121.8 .
C9 C10 H10 121.8 .
O5 C11 C15 127.9(7) .
O5 C11 C12 111.7(7) .
C15 C11 C12 120.3(7) .
O6 C12 C13 128.4(6) .
O6 C12 C11 111.2(6) .
C13 C12 C11 120.4(7) .
C12 C13 N3 119.5(7) .
C12 C13 H13 120.2 .
N3 C13 H13 120.2 .
N3 C14 C15 122.3(7) .
N3 C14 H14 118.9 .
C15 C14 H14 118.9 .
C11 C15 C14 116.8(7) .
C11 C15 H15 121.6 .
C14 C15 H15 121.6 .
O7 C16 C20 129.4(7) .
O7 C16 C17 112.1(7) .
C20 C16 C17 118.4(8) .
O8 C17 C18 128.7(7) .
O8 C17 C16 110.1(7) .
C18 C17 C16 121.0(8) .
N4 C18 C17 120.5(7) .
N4 C18 H18 119.8 .
C17 C18 H18 119.8 .
N4 C19 C20 122.9(8) .
N4 C19 H19 118.5 .
C20 C19 H19 118.5 .
C16 C20 C19 117.3(7) .
C16 C20 H20 121.4 .
C19 C20 H20 121.4 .
O9 C21 C25 129.8(9) .
O9 C21 C22 112.7(8) .
C25 C21 C22 117.6(9) .
O10 C22 C23 128.6(7) .
O10 C22 C21 109.5(7) .
C23 C22 C21 121.7(8) .
C22 C23 N5 120.7(8) .
C22 C23 H23 119.6 .
N5 C23 H23 119.6 .
N5 C24 C25 122.8(8) .
N5 C24 H24 118.6 .
C25 C24 H24 118.6 .
C21 C25 C24 117.9(9) .
C21 C25 H25 121.1 .
C24 C25 H25 121.1 .
C31 C26 C27 116.2(8) .
C31 C26 B1 121.4(7) .
C27 C26 B1 122.3(8) .
C28 C27 C26 122.9(8) .
C28 C27 H27 118.5 .
C26 C27 H27 118.5 .
C27 C28 C29 118.0(8) .
C27 C28 C32 119.5(8) .
C29 C28 C32 122.4(8) .
C30 C29 C28 120.3(9) .
C30 C29 H29 119.9 .
C28 C29 H29 119.9 .
C29 C30 C31 119.8(9) .
C29 C30 H30 120.1 .
C31 C30 H30 120.1 .
C26 C31 C30 122.8(8) .
C26 C31 H31 118.6 .
C30 C31 H31 118.6 .
N6 C32 C28 125.3(8) .
N6 C32 H32 117.3 .
C28 C32 H32 117.3 .
C38 C33 C34 118.1(8) .
C38 C33 N6 119.8(8) .
C34 C33 N6 122.0(8) .
C35 C34 C33 121.2(9) .
C35 C34 H34 119.4 .
C33 C34 H34 119.4 .
C34 C35 C36 121.1(9) .
C34 C35 H35 119.5 .
C36 C35 H35 119.5 .
C37 C36 C35 118.4(9) .
C37 C36 H36 120.8 .
C35 C36 H36 120.8 .
C36 C37 C38 120.1(10) .
C36 C37 H37 120.0 .
C38 C37 H37 120.0 .
C33 C38 C37 121.1(10) .
C33 C38 H38 119.5 .
C37 C38 H38 119.5 .
C44 C39 C40 116.5(6) .
C44 C39 B2 120.3(6) .
C40 C39 B2 123.2(6) .
C41 C40 C39 121.4(6) .
C41 C40 H40 119.3 .
C39 C40 H40 119.3 .
C42 C41 C40 120.2(7) .
C42 C41 H41 119.9 .
C40 C41 H41 119.9 .
C41 C42 C43 119.5(7) .
C41 C42 H42 120.3 .
C43 C42 H42 120.3 .
C44 C43 C42 120.0(6) .
C44 C43 C45 116.8(7) .
C42 C43 C45 123.1(7) .
C43 C44 C39 122.4(7) .
C43 C44 H44 118.8 .
C39 C44 H44 118.8 .
N7 C45 C43 121.8(7) .
N7 C45 H45 119.1 .
C43 C45 H45 119.1 .
C51 C46 C47 119.0(9) .
C51 C46 N7 122.8(9) .
C47 C46 N7 117.9(8) .
C48 C47 C46 122.1(10) .
C48 C47 H47 118.9 .
C46 C47 H47 118.9 .
C47 C48 C49 117.7(10) .
C47 C48 H48 121.2 .
C49 C48 H48 121.2 .
C50 C49 C48 118.6(9) .
C50 C49 H49 120.7 .
C48 C49 H49 120.7 .
C49 C50 C51 122.5(12) .
C49 C50 H50 118.7 .
C51 C50 H50 118.7 .
C46 C51 C50 119.7(11) .
C46 C51 H51 120.1 .
C50 C51 H51 120.1 .
C57 C52 C53 117.6(8) .
C57 C52 B3 121.7(7) .
C53 C52 B3 120.3(7) .
C54 C53 C52 119.9(8) .
C54 C53 H53 120.0 .
C52 C53 H53 120.0 .
C53 C54 C55 121.6(8) .
C53 C54 H54 119.2 .
C55 C54 H54 119.2 .
C54 C55 C56 119.3(9) .
C54 C55 H55 120.4 .
C56 C55 H55 120.4 .
C57 C56 C55 118.0(8) .
C57 C56 C58 119.5(8) .
C55 C56 C58 122.4(8) .
C56 C57 C52 123.5(8) .
C56 C57 H57 118.3 .
C52 C57 H57 118.3 .
N8 C58 C56 123.0(9) .
N8 C58 H58 118.5 .
C56 C58 H58 118.5 .
C64 C59 C60 118.6(10) .
C64 C59 N8 123.2(9) .
C60 C59 N8 117.9(9) .
C61 C60 C59 119.9(10) .
C61 C60 H60 120.0 .
C59 C60 H60 120.0 .
C62 C61 C60 119.3(11) .
C62 C61 H61 120.3 .
C60 C61 H61 120.3 .
C63 C62 C61 120.7(12) .
C63 C62 H62 119.7 .
C61 C62 H62 119.7 .
C62 C63 C64 122.8(11) .
C62 C63 H63 118.6 .
C64 C63 H63 118.6 .
C63 C64 C59 118.6(9) .
C63 C64 H64 120.7 .
C59 C64 H64 120.7 .
C70 C65 C66 117.5(7) .
C70 C65 B4 117.0(7) .
C66 C65 B4 125.5(7) .
C67 C66 C65 121.3(8) .
C67 C66 H66 119.4 .
C65 C66 H66 119.4 .
C66 C67 C68 120.1(9) .
C66 C67 H67 120.0 .
C68 C67 H67 120.0 .
C69 C68 C67 119.3(8) .
C69 C68 H68 120.4 .
C67 C68 H68 120.4 .
C70 C69 C68 118.6(7) .
C70 C69 C71 121.7(7) .
C68 C69 C71 119.7(7) .
C65 C70 C69 123.1(8) .
C65 C70 H70 118.4 .
C69 C70 H70 118.4 .
N9 C71 C69 122.6(7) .
N9 C71 H71 118.7 .
C69 C71 H71 118.7 .
C77 C72 C73 118.3(7) .
C77 C72 N9 117.5(6) .
C73 C72 N9 124.2(7) .
C72 C73 C74 120.0(8) .
C72 C73 H73 120.0 .
C74 C73 H73 120.0 .
C75 C74 C73 121.7(7) .
C75 C74 H74 119.1 .
C73 C74 H74 119.1 .
C74 C75 C76 119.3(7) .
C74 C75 H75 120.3 .
C76 C75 H75 120.3 .
C75 C76 C77 119.6(8) .
C75 C76 H76 120.2 .
C77 C76 H76 120.2 .
C72 C77 C76 120.9(7) .
C72 C77 H77 119.5 .
C76 C77 H77 119.5 .
C79 C78 C83 116.6(8) .
C79 C78 B5 125.7(8) .
C83 C78 B5 117.6(8) .
C78 C79 C80 125.1(9) .
C78 C79 H79 117.5 .
C80 C79 H79 117.5 .
C81 C80 C79 117.2(9) .
C81 C80 H80 121.4 .
C79 C80 H80 121.4 .
C80 C81 C82 123.1(9) .
C80 C81 H81 118.4 .
C82 C81 H81 118.4 .
C81 C82 C83 117.3(9) .
C81 C82 C84 124.1(8) .
C83 C82 C84 118.6(8) .
C78 C83 C82 120.8(9) .
C78 C83 H83 119.6 .
C82 C83 H83 119.6 .
N10 C84 C82 122.3(8) .
N10 C84 H84 118.8 .
C82 C84 H84 118.8 .
C86 C85 N10 120.4(8) .
C86 C85 C90 117.9(9) .
N10 C85 C90 121.3(9) .
C85 C86 C87 120.7(9) .
C85 C86 H86 119.7 .
C87 C86 H86 119.7 .
C88 C87 C86 121.7(10) .
C88 C87 H87 119.2 .
C86 C87 H87 119.2 .
C87 C88 C89 121.1(10) .
C87 C88 H88 119.5 .
C89 C88 H88 119.5 .
C90 C89 C88 117.9(10) .
C90 C89 H89 121.0 .
C88 C89 H89 121.0 .
C89 C90 C85 120.6(11) .
C89 C90 H90 119.7 .
C85 C90 H90 119.7 .
O1 B1 O2 103.6(7) .
O1 B1 C26 114.4(7) .
O2 B1 C26 113.7(7) .
O1 B1 N5 108.1(7) .
O2 B1 N5 106.7(7) .
C26 B1 N5 109.7(7) .
O4 B2 O3 103.1(6) .
O4 B2 N1 106.6(6) .
O3 B2 N1 107.6(6) .
O4 B2 C39 113.4(7) .
O3 B2 C39 111.8(6) .
N1 B2 C39 113.7(7) .
O6 B3 O5 103.4(6) .
O6 B3 N2 108.2(6) .
O5 B3 N2 106.0(6) .
O6 B3 C52 112.9(7) .
O5 B3 C52 113.2(6) .
N2 B3 C52 112.4(6) .
O8 B4 O7 105.2(7) .
O8 B4 N3 107.4(6) .
O7 B4 N3 106.9(6) .
O8 B4 C65 113.3(6) .
O7 B4 C65 113.4(6) .
N3 B4 C65 110.2(7) .
O10 B5 O9 103.0(7) .
O10 B5 N4 106.5(7) .
O9 B5 N4 106.9(7) .
O10 B5 C78 113.7(7) .
O9 B5 C78 117.4(7) .
N4 B5 C78 108.6(7) .
Cl1 C91 Cl3 110.0(7) .
Cl1 C91 Cl2 112.8(8) .
Cl3 C91 Cl2 110.2(7) .
Cl1 C91 H91 107.9 .
Cl3 C91 H91 107.9 .
Cl2 C91 H91 107.9 .
C93 C92 H92A 109.5 .
C93 C92 H92B 109.5 .
H92A C92 H92B 109.5 .
C93 C92 H92C 109.5 .
H92A C92 H92C 109.5 .
H92B C92 H92C 109.5 .
C92 C93 C94 114.3(16) .
C92 C93 H93A 108.7 .
C94 C93 H93A 108.7 .
C92 C93 H93B 108.7 .
C94 C93 H93B 108.7 .
H93A C93 H93B 107.6 .
C94 C94 C93 113.3(16) 2_576
C94 C94 H94A 108.9 2_576
C93 C94 H94A 108.9 .
C94 C94 H94B 108.9 2_576
C93 C94 H94B 108.9 .
H94A C94 H94B 107.7 .
C95 Cl4 C95 80.9(17) 2_567
Cl4 C95 Cl5 128.8(18) 2_567
Cl4 C95 Cl4 99.2(17) 2_567
Cl5 C95 Cl4 112.7(15) .
Cl4 C95 H95 104.6 2_567
Cl5 C95 H95 104.6 .
Cl4 C95 H95 104.6 .
Cl8 Cl8 C96 140(2) 2_577
Cl7 C96 Cl6 113.4(18) .
Cl7 C96 Cl8 112.3(18) .
Cl6 C96 Cl8 111.8(17) .
Cl7 C96 H96 106.2 .
Cl6 C96 H96 106.2 .
Cl8 C96 H96 106.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.314(10) .
O1 B1 1.514(10) .
O2 C2 1.348(9) .
O2 B1 1.515(11) .
O3 C6 1.342(9) .
O3 B2 1.532(10) .
O4 C7 1.332(9) .
O4 B2 1.523(11) .
O5 C11 1.296(9) .
O5 B3 1.537(10) .
O6 C12 1.344(9) .
O6 B3 1.515(10) .
O7 C16 1.302(10) .
O7 B4 1.511(11) .
O8 C17 1.338(9) .
O8 B4 1.495(10) .
O9 C21 1.317(10) .
O9 B5 1.520(12) .
O10 C22 1.348(10) .
O10 B5 1.518(10) .
N1 C4 1.345(10) .
N1 C3 1.373(9) .
N1 B2 1.564(12) .
N2 C9 1.325(9) .
N2 C8 1.377(9) .
N2 B3 1.573(11) .
N3 C14 1.338(10) .
N3 C13 1.379(9) .
N3 B4 1.601(11) .
N4 C18 1.350(10) .
N4 C19 1.362(10) .
N4 B5 1.561(12) .
N5 C24 1.330(11) .
N5 C23 1.366(10) .
N5 B1 1.598(13) .
N6 C32 1.273(11) .
N6 C33 1.446(11) .
N7 C45 1.287(10) .
N7 C46 1.443(11) .
N8 C58 1.251(11) .
N8 C59 1.455(13) .
N9 C71 1.269(9) .
N9 C72 1.409(9) .
N10 C84 1.275(11) .
N10 C85 1.412(11) .
C1 C5 1.366(11) .
C1 C2 1.431(11) .
C2 C3 1.347(11) .
C3 H3 0.9500 .
C4 C5 1.430(12) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C10 1.364(10) .
C6 C7 1.425(10) .
C7 C8 1.359(11) .
C8 H8 0.9500 .
C9 C10 1.432(11) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C15 1.364(11) .
C11 C12 1.429(11) .
C12 C13 1.363(10) .
C13 H13 0.9500 .
C14 C15 1.434(11) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C20 1.386(12) .
C16 C17 1.437(11) .
C17 C18 1.361(11) .
C18 H18 0.9500 .
C19 C20 1.411(12) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C25 1.383(13) .
C21 C22 1.419(12) .
C22 C23 1.355(11) .
C23 H23 0.9500 .
C24 C25 1.432(13) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C31 1.361(12) .
C26 C27 1.417(11) .
C26 B1 1.585(13) .
C27 C28 1.370(11) .
C27 H27 0.9500 .
C28 C29 1.402(12) .
C28 C32 1.451(11) .
C29 C30 1.371(12) .
C29 H29 0.9500 .
C30 C31 1.380(13) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.351(13) .
C33 C34 1.399(12) .
C34 C35 1.340(11) .
C34 H34 0.9500 .
C35 C36 1.395(13) .
C35 H35 0.9500 .
C36 C37 1.363(14) .
C36 H36 0.9500 .
C37 C38 1.405(14) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C44 1.397(10) .
C39 C40 1.411(10) .
C39 B2 1.605(11) .
C40 C41 1.396(10) .
C40 H40 0.9500 .
C41 C42 1.376(10) .
C41 H41 0.9500 .
C42 C43 1.396(10) .
C42 H42 0.9500 .
C43 C44 1.374(10) .
C43 C45 1.497(10) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C51 1.367(14) .
C46 C47 1.381(13) .
C47 C48 1.367(14) .
C47 H47 0.9500 .
C48 C49 1.451(17) .
C48 H48 0.9500 .
C49 C50 1.332(16) .
C49 H49 0.9500 .
C50 C51 1.382(16) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C57 1.378(11) .
C52 C53 1.414(11) .
C52 B3 1.597(12) .
C53 C54 1.353(13) .
C53 H53 0.9500 .
C54 C55 1.383(14) .
C54 H54 0.9500 .
C55 C56 1.414(13) .
C55 H55 0.9500 .
C56 C57 1.356(11) .
C56 C58 1.468(13) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C64 1.413(14) .
C59 C60 1.413(14) .
C60 C61 1.397(16) .
C60 H60 0.9500 .
C61 C62 1.374(17) .
C61 H61 0.9500 .
C62 C63 1.344(15) .
C62 H62 0.9500 .
C63 C64 1.368(15) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C70 1.386(10) .
C65 C66 1.411(13) .
C65 B4 1.657(13) .
C66 C67 1.367(13) .
C66 H66 0.9500 .
C67 C68 1.423(12) .
C67 H67 0.9500 .
C68 C69 1.401(11) .
C68 H68 0.9500 .
C69 C70 1.386(10) .
C69 C71 1.479(10) .
C70 H70 0.9500 .
C71 H71 0.9500 .
C72 C77 1.390(11) .
C72 C73 1.397(10) .
C73 C74 1.403(10) .
C73 H73 0.9500 .
C74 C75 1.349(11) .
C74 H74 0.9500 .
C75 C76 1.404(12) .
C75 H75 0.9500 .
C76 C77 1.406(11) .
C76 H76 0.9500 .
C77 H77 0.9500 .
C78 C79 1.351(13) .
C78 C83 1.387(12) .
C78 B5 1.632(13) .
C79 C80 1.408(13) .
C79 H79 0.9500 .
C80 C81 1.330(13) .
C80 H80 0.9500 .
C81 C82 1.387(12) .
C81 H81 0.9500 .
C82 C83 1.445(12) .
C82 C84 1.465(12) .
C83 H83 0.9500 .
C84 H84 0.9500 .
C85 C86 1.377(12) .
C85 C90 1.420(13) .
C86 C87 1.402(13) .
C86 H86 0.9500 .
C87 C88 1.285(14) .
C87 H87 0.9500 .
C88 C89 1.446(17) .
C88 H88 0.9500 .
C89 C90 1.380(15) .
C89 H89 0.9500 .
C90 H90 0.9500 .
Cl1 C91 1.728(12) .
Cl2 C91 1.781(14) .
Cl3 C91 1.744(13) .
C91 H91 1.0000 .
C92 C93 1.29(3) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C94 1.586(18) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C94 1.46(3) 2_576
C94 H94A 0.9900 .
C94 H94B 0.9900 .
Cl4 C95 1.68(3) 2_567
Cl4 C95 1.95(3) .
Cl5 C95 1.77(3) .
C95 Cl4 1.68(3) 2_567
C95 H95 1.0000 .
Cl6 C96 1.70(2) .
Cl7 C96 1.67(2) .
Cl8 Cl8 1.69(4) 2_577
Cl8 C96 1.71(2) .
C96 H96 1.0000 .
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_4
B1 O1 C1 C5 -177.1(8) . .
B1 O1 C1 C2 1.5(9) . .
B1 O2 C2 C3 177.9(8) . .
B1 O2 C2 C1 1.1(8) . .
O1 C1 C2 C3 -178.8(7) . .
C5 C1 C2 C3 -0.1(11) . .
O1 C1 C2 O2 -1.7(9) . .
C5 C1 C2 O2 177.0(7) . .
O2 C2 C3 N1 -178.4(7) . .
C1 C2 C3 N1 -1.9(11) . .
C4 N1 C3 C2 3.6(10) . .
B2 N1 C3 C2 -176.6(7) . .
C3 N1 C4 C5 -3.3(10) . .
B2 N1 C4 C5 176.9(7) . .
O1 C1 C5 C4 178.9(7) . .
C2 C1 C5 C4 0.4(11) . .
N1 C4 C5 C1 1.3(11) . .
B2 O3 C6 C10 174.5(8) . .
B2 O3 C6 C7 -4.8(8) . .
B2 O4 C7 C8 -174.0(8) . .
B2 O4 C7 C6 6.6(8) . .
O3 C6 C7 O4 -1.2(9) . .
C10 C6 C7 O4 179.5(7) . .
O3 C6 C7 C8 179.3(7) . .
C10 C6 C7 C8 0.0(11) . .
O4 C7 C8 N2 179.6(7) . .
C6 C7 C8 N2 -1.1(11) . .
C9 N2 C8 C7 3.0(11) . .
B3 N2 C8 C7 -178.2(7) . .
C8 N2 C9 C10 -3.8(11) . .
B3 N2 C9 C10 177.4(7) . .
O3 C6 C10 C9 -179.9(7) . .
C7 C6 C10 C9 -0.8(11) . .
N2 C9 C10 C6 2.7(11) . .
B3 O5 C11 C15 -178.9(8) . .
B3 O5 C11 C12 -1.6(8) . .
B3 O6 C12 C13 177.9(8) . .
B3 O6 C12 C11 -0.7(8) . .
O5 C11 C12 O6 1.6(9) . .
C15 C11 C12 O6 179.1(7) . .
O5 C11 C12 C13 -177.2(7) . .
C15 C11 C12 C13 0.3(11) . .
O6 C12 C13 N3 178.8(7) . .
C11 C12 C13 N3 -2.6(11) . .
C14 N3 C13 C12 3.4(11) . .
B4 N3 C13 C12 179.0(7) . .
C13 N3 C14 C15 -1.8(12) . .
B4 N3 C14 C15 -177.4(7) . .
O5 C11 C15 C14 178.3(8) . .
C12 C11 C15 C14 1.2(11) . .
N3 C14 C15 C11 -0.5(12) . .
B4 O7 C16 C20 176.7(8) . .
B4 O7 C16 C17 -5.3(8) . .
B4 O8 C17 C18 -176.7(7) . .
B4 O8 C17 C16 7.2(7) . .
O7 C16 C17 O8 -1.3(8) . .
C20 C16 C17 O8 177.0(6) . .
O7 C16 C17 C18 -177.7(6) . .
C20 C16 C17 C18 0.6(10) . .
C19 N4 C18 C17 5.4(10) . .
B5 N4 C18 C17 176.5(7) . .
O8 C17 C18 N4 -179.4(6) . .
C16 C17 C18 N4 -3.7(10) . .
C18 N4 C19 C20 -4.2(11) . .
B5 N4 C19 C20 -174.8(7) . .
O7 C16 C20 C19 178.6(7) . .
C17 C16 C20 C19 0.6(10) . .
N4 C19 C20 C16 1.2(11) . .
B5 O9 C21 C25 173.7(9) . .
B5 O9 C21 C22 -6.7(9) . .
B5 O10 C22 C23 -173.8(8) . .
B5 O10 C22 C21 9.7(8) . .
O9 C21 C22 O10 -2.0(9) . .
C25 C21 C22 O10 177.7(7) . .
O9 C21 C22 C23 -178.7(7) . .
C25 C21 C22 C23 0.9(12) . .
O10 C22 C23 N5 -178.9(7) . .
C21 C22 C23 N5 -2.8(11) . .
C24 N5 C23 C22 3.6(11) . .
B1 N5 C23 C22 177.0(7) . .
C23 N5 C24 C25 -2.6(12) . .
B1 N5 C24 C25 -176.1(8) . .
O9 C21 C25 C24 179.7(8) . .
C22 C21 C25 C24 0.1(12) . .
N5 C24 C25 C21 0.7(13) . .
C31 C26 C27 C28 -1.4(13) . .
B1 C26 C27 C28 176.3(8) . .
C26 C27 C28 C29 1.0(12) . .
C26 C27 C28 C32 -176.2(8) . .
C27 C28 C29 C30 -1.3(14) . .
C32 C28 C29 C30 175.8(9) . .
C28 C29 C30 C31 2.1(16) . .
C27 C26 C31 C30 2.2(14) . .
B1 C26 C31 C30 -175.5(9) . .
C29 C30 C31 C26 -2.6(16) . .
C33 N6 C32 C28 -173.1(8) . .
C27 C28 C32 N6 170.8(8) . .
C29 C28 C32 N6 -6.2(14) . .
C32 N6 C33 C38 -142.7(9) . .
C32 N6 C33 C34 42.1(12) . .
C38 C33 C34 C35 0.1(13) . .
N6 C33 C34 C35 175.4(7) . .
C33 C34 C35 C36 0.2(12) . .
C34 C35 C36 C37 1.1(14) . .
C35 C36 C37 C38 -2.7(16) . .
C34 C33 C38 C37 -1.7(15) . .
N6 C33 C38 C37 -177.1(9) . .
C36 C37 C38 C33 3.1(17) . .
C44 C39 C40 C41 -1.2(11) . .
B2 C39 C40 C41 177.0(8) . .
C39 C40 C41 C42 -0.8(12) . .
C40 C41 C42 C43 2.3(12) . .
C41 C42 C43 C44 -1.7(12) . .
C41 C42 C43 C45 176.3(7) . .
C42 C43 C44 C39 -0.4(12) . .
C45 C43 C44 C39 -178.5(7) . .
C40 C39 C44 C43 1.8(11) . .
B2 C39 C44 C43 -176.4(7) . .
C46 N7 C45 C43 175.5(8) . .
C44 C43 C45 N7 170.4(8) . .
C42 C43 C45 N7 -7.6(13) . .
C45 N7 C46 C51 -47.7(15) . .
C45 N7 C46 C47 138.4(10) . .
C51 C46 C47 C48 4.4(19) . .
N7 C46 C47 C48 178.6(11) . .
C46 C47 C48 C49 0.5(19) . .
C47 C48 C49 C50 -4(2) . .
C48 C49 C50 C51 3(3) . .
C47 C46 C51 C50 -6(2) . .
N7 C46 C51 C50 -179.6(13) . .
C49 C50 C51 C46 2(3) . .
C57 C52 C53 C54 1.0(12) . .
B3 C52 C53 C54 -172.7(8) . .
C52 C53 C54 C55 -0.5(14) . .
C53 C54 C55 C56 1.8(15) . .
C54 C55 C56 C57 -3.5(13) . .
C54 C55 C56 C58 173.0(8) . .
C55 C56 C57 C52 4.2(12) . .
C58 C56 C57 C52 -172.5(7) . .
C53 C52 C57 C56 -2.9(11) . .
B3 C52 C57 C56 170.7(7) . .
C59 N8 C58 C56 -171.5(8) . .
C57 C56 C58 N8 163.5(9) . .
C55 C56 C58 N8 -13.1(14) . .
C58 N8 C59 C64 44.3(14) . .
C58 N8 C59 C60 -142.5(10) . .
C64 C59 C60 C61 -1.1(17) . .
N8 C59 C60 C61 -174.6(10) . .
C59 C60 C61 C62 1(2) . .
C60 C61 C62 C63 -2(2) . .
C61 C62 C63 C64 3(2) . .
C62 C63 C64 C59 -2.1(19) . .
C60 C59 C64 C63 1.3(16) . .
N8 C59 C64 C63 174.5(10) . .
C70 C65 C66 C67 -3.3(12) . .
B4 C65 C66 C67 173.1(8) . .
C65 C66 C67 C68 5.0(14) . .
C66 C67 C68 C69 -3.0(13) . .
C67 C68 C69 C70 -0.5(12) . .
C67 C68 C69 C71 178.0(8) . .
C66 C65 C70 C69 -0.4(11) . .
B4 C65 C70 C69 -177.1(7) . .
C68 C69 C70 C65 2.2(11) . .
C71 C69 C70 C65 -176.3(7) . .
C72 N9 C71 C69 175.7(6) . .
C70 C69 C71 N9 12.4(11) . .
C68 C69 C71 N9 -166.1(7) . .
C71 N9 C72 C77 154.5(7) . .
C71 N9 C72 C73 -27.6(10) . .
C77 C72 C73 C74 -2.8(10) . .
N9 C72 C73 C74 179.3(6) . .
C72 C73 C74 C75 3.7(11) . .
C73 C74 C75 C76 -2.5(11) . .
C74 C75 C76 C77 0.6(12) . .
C73 C72 C77 C76 1.0(11) . .
N9 C72 C77 C76 179.0(7) . .
C75 C76 C77 C72 0.1(12) . .
C83 C78 C79 C80 1.0(14) . .
B5 C78 C79 C80 177.0(9) . .
C78 C79 C80 C81 -1.1(15) . .
C79 C80 C81 C82 0.2(15) . .
C80 C81 C82 C83 0.6(14) . .
C80 C81 C82 C84 -178.4(9) . .
C79 C78 C83 C82 -0.1(13) . .
B5 C78 C83 C82 -176.4(8) . .
C81 C82 C83 C78 -0.7(12) . .
C84 C82 C83 C78 178.4(8) . .
C85 N10 C84 C82 -177.4(8) . .
C81 C82 C84 N10 4.5(14) . .
C83 C82 C84 N10 -174.5(8) . .
C84 N10 C85 C86 -144.5(9) . .
C84 N10 C85 C90 43.5(13) . .
N10 C85 C86 C87 -177.2(8) . .
C90 C85 C86 C87 -4.9(14) . .
C85 C86 C87 C88 2.8(15) . .
C86 C87 C88 C89 0.5(15) . .
C87 C88 C89 C90 -1.4(15) . .
C88 C89 C90 C85 -0.8(15) . .
C86 C85 C90 C89 3.9(14) . .
N10 C85 C90 C89 176.1(9) . .
C1 O1 B1 O2 -0.8(9) . .
C1 O1 B1 C26 123.6(8) . .
C1 O1 B1 N5 -113.8(7) . .
C2 O2 B1 O1 -0.2(8) . .
C2 O2 B1 C26 -125.1(7) . .
C2 O2 B1 N5 113.8(7) . .
C31 C26 B1 O1 -0.1(12) . .
C27 C26 B1 O1 -177.6(7) . .
C31 C26 B1 O2 118.7(9) . .
C27 C26 B1 O2 -58.8(11) . .
C31 C26 B1 N5 -121.8(9) . .
C27 C26 B1 N5 60.6(10) . .
C24 N5 B1 O1 -48.3(10) . .
C23 N5 B1 O1 138.3(7) . .
C24 N5 B1 O2 -159.2(7) . .
C23 N5 B1 O2 27.4(10) . .
C24 N5 B1 C26 77.2(9) . .
C23 N5 B1 C26 -96.2(8) . .
C7 O4 B2 O3 -8.9(8) . .
C7 O4 B2 N1 104.3(6) . .
C7 O4 B2 C39 -129.9(7) . .
C6 O3 B2 O4 8.2(8) . .
C6 O3 B2 N1 -104.3(7) . .
C6 O3 B2 C39 130.3(7) . .
C4 N1 B2 O4 -141.7(6) . .
C3 N1 B2 O4 38.4(9) . .
C4 N1 B2 O3 -31.7(9) . .
C3 N1 B2 O3 148.5(6) . .
C4 N1 B2 C39 92.7(8) . .
C3 N1 B2 C39 -87.2(8) . .
C44 C39 B2 O4 125.2(7) . .
C40 C39 B2 O4 -52.9(10) . .
C44 C39 B2 O3 9.2(10) . .
C40 C39 B2 O3 -169.0(7) . .
C44 C39 B2 N1 -112.9(8) . .
C40 C39 B2 N1 69.0(9) . .
C12 O6 B3 O5 -0.2(7) . .
C12 O6 B3 N2 111.9(6) . .
C12 O6 B3 C52 -122.9(6) . .
C11 O5 B3 O6 1.1(8) . .
C11 O5 B3 N2 -112.6(7) . .
C11 O5 B3 C52 123.7(7) . .
C9 N2 B3 O6 -152.6(7) . .
C8 N2 B3 O6 28.6(9) . .
C9 N2 B3 O5 -42.2(9) . .
C8 N2 B3 O5 139.0(6) . .
C9 N2 B3 C52 82.0(8) . .
C8 N2 B3 C52 -96.8(8) . .
C57 C52 B3 O6 -20.2(10) . .
C53 C52 B3 O6 153.2(7) . .
C57 C52 B3 O5 -137.3(7) . .
C53 C52 B3 O5 36.1(10) . .
C57 C52 B3 N2 102.6(8) . .
C53 C52 B3 N2 -84.0(8) . .
C17 O8 B4 O7 -10.0(7) . .
C17 O8 B4 N3 103.7(7) . .
C17 O8 B4 C65 -134.4(7) . .
C16 O7 B4 O8 9.3(7) . .
C16 O7 B4 N3 -104.8(7) . .
C16 O7 B4 C65 133.6(7) . .
C14 N3 B4 O8 -146.4(7) . .
C13 N3 B4 O8 38.0(10) . .
C14 N3 B4 O7 -33.9(10) . .
C13 N3 B4 O7 150.5(6) . .
C14 N3 B4 C65 89.8(9) . .
C13 N3 B4 C65 -85.8(8) . .
C70 C65 B4 O8 82.8(8) . .
C66 C65 B4 O8 -93.6(10) . .
C70 C65 B4 O7 -37.1(9) . .
C66 C65 B4 O7 146.6(8) . .
C70 C65 B4 N3 -156.9(6) . .
C66 C65 B4 N3 26.8(10) . .
C22 O10 B5 O9 -13.0(8) . .
C22 O10 B5 N4 99.4(7) . .
C22 O10 B5 C78 -141.1(7) . .
C21 O9 B5 O10 11.8(8) . .
C21 O9 B5 N4 -100.3(7) . .
C21 O9 B5 C78 137.6(8) . .
C18 N4 B5 O10 44.6(9) . .
C19 N4 B5 O10 -144.6(7) . .
C18 N4 B5 O9 154.3(6) . .
C19 N4 B5 O9 -34.9(10) . .
C18 N4 B5 C78 -78.2(8) . .
C19 N4 B5 C78 92.6(9) . .
C79 C78 B5 O10 -135.8(9) . .
C83 C78 B5 O10 40.1(11) . .
C79 C78 B5 O9 103.9(11) . .
C83 C78 B5 O9 -80.2(10) . .
C79 C78 B5 N4 -17.5(12) . .
C83 C78 B5 N4 158.5(7) . .
C92 C93 C94 C94 177(2) . 2_576
C95 Cl4 C95 Cl4 -0.002(2) 2_567 2_567
C95 Cl4 C95 Cl5 139(2) 2_567 .
Cl8 Cl8 C96 Cl7 126(4) 2_577 .
Cl8 Cl8 C96 Cl6 -3(6) 2_577 .
