#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/31/7103109.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_7103109
loop_
_publ_author_name
'Makarova, Elena A'
'Shimizu, Soji'
'Matsuda, Atsushi'
'Luk'yanets, Evgeny A'
'Kobayashi, Nagao'
_publ_section_title
;
 meso-Aryl tribenzosubporphyrin--a totally substituted subporphyrin
 species.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2109
_journal_page_last               2111
_journal_paper_doi               10.1039/b801712c
_journal_year                    2008
_chemical_formula_moiety         'C63 H42 B N3 O Si, C H2 Cl2'
_chemical_formula_sum            'C64 H44 B Cl2 N3 O Si'
_chemical_formula_weight         980.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 101.8532(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.127(3)
_cell_length_b                   36.058(8)
_cell_length_c                   14.055(3)
_cell_measurement_reflns_used    15891
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0132
_cell_volume                     5023(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35656
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_correction_T_min  0.9149
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1042P)²+3.9210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2333
_reflns_number_gt                8842
_reflns_number_total             11352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801712c.txt
_cod_data_source_block           1128
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      'P 21/n'
_cod_database_code               7103109
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5811(3) 0.13160(8) 0.8041(2) 0.0298(6) Uani 1 1 d . . .
N1 N 0.5038(2) 0.12645(6) 0.70204(16) 0.0297(5) Uani 1 1 d . . .
N2 N 0.5066(2) 0.10944(6) 0.86686(16) 0.0298(5) Uani 1 1 d . . .
N3 N 0.5586(2) 0.17148(6) 0.82739(16) 0.0288(5) Uani 1 1 d . . .
C1 C 0.4979(3) 0.15294(8) 0.63191(19) 0.0310(6) Uani 1 1 d . . .
C2 C 0.4411(3) 0.13436(8) 0.5412(2) 0.0353(6) Uani 1 1 d . . .
C3 C 0.4134(3) 0.14681(9) 0.4447(2) 0.0422(7) Uani 1 1 d . . .
H1 H 0.4299 0.1718 0.4293 0.051 Uiso 1 1 calc R . .
C4 C 0.3613(4) 0.12167(11) 0.3726(2) 0.0522(9) Uani 1 1 d . . .
H2 H 0.3440 0.1295 0.3067 0.063 Uiso 1 1 calc R . .
C5 C 0.3337(4) 0.08535(10) 0.3939(2) 0.0531(9) Uani 1 1 d . . .
H3 H 0.2978 0.0688 0.3424 0.064 Uiso 1 1 calc R . .
C6 C 0.3576(4) 0.07257(9) 0.4896(2) 0.0459(8) Uani 1 1 d . . .
H4 H 0.3381 0.0476 0.5038 0.055 Uiso 1 1 calc R . .
C7 C 0.4108(3) 0.09718(8) 0.5639(2) 0.0341(6) Uani 1 1 d . . .
C8 C 0.4467(3) 0.09327(8) 0.6694(2) 0.0315(6) Uani 1 1 d . . .
C9 C 0.4226(3) 0.06685(7) 0.7375(2) 0.0319(6) Uani 1 1 d . . .
C10 C 0.4464(3) 0.07614(7) 0.8373(2) 0.0307(6) Uani 1 1 d . . .
C11 C 0.4040(3) 0.06153(8) 0.9224(2) 0.0335(6) Uani 1 1 d . . .
C12 C 0.3422(3) 0.02818(8) 0.9395(2) 0.0406(7) Uani 1 1 d . . .
H5 H 0.3223 0.0097 0.8904 0.049 Uiso 1 1 calc R . .
C13 C 0.3107(4) 0.02280(9) 1.0296(3) 0.0479(8) Uani 1 1 d . . .
H6 H 0.2689 0.0002 1.0422 0.058 Uiso 1 1 calc R . .
C14 C 0.3387(4) 0.04970(10) 1.1029(3) 0.0513(8) Uani 1 1 d . . .
H7 H 0.3151 0.0451 1.1638 0.062 Uiso 1 1 calc R . .
C15 C 0.4003(3) 0.08272(9) 1.0878(2) 0.0426(7) Uani 1 1 d . . .
H8 H 0.4193 0.1009 1.1378 0.051 Uiso 1 1 calc R . .
C16 C 0.4341(3) 0.08895(8) 0.9974(2) 0.0331(6) Uani 1 1 d . . .
C17 C 0.4959(3) 0.12017(8) 0.9583(2) 0.0315(6) Uani 1 1 d . . .
C18 C 0.5267(3) 0.15711(8) 0.98739(19) 0.0308(6) Uani 1 1 d . . .
C19 C 0.5511(3) 0.18334(8) 0.9187(2) 0.0311(6) Uani 1 1 d . . .
C20 C 0.5512(3) 0.22356(7) 0.9133(2) 0.0324(6) Uani 1 1 d . . .
C21 C 0.5484(3) 0.25128(8) 0.9833(2) 0.0392(7) Uani 1 1 d . . .
H9 H 0.5461 0.2449 1.0485 0.047 Uiso 1 1 calc R . .
C22 C 0.5490(4) 0.28777(9) 0.9553(3) 0.0499(8) Uani 1 1 d . . .
H10 H 0.5488 0.3067 1.0022 0.060 Uiso 1 1 calc R . .
C23 C 0.5500(4) 0.29748(9) 0.8594(3) 0.0523(9) Uani 1 1 d . . .
H11 H 0.5494 0.3230 0.8423 0.063 Uiso 1 1 calc R . .
C24 C 0.5518(3) 0.27101(8) 0.7887(2) 0.0407(7) Uani 1 1 d . . .
H12 H 0.5522 0.2781 0.7236 0.049 Uiso 1 1 calc R . .
C25 C 0.5529(3) 0.23344(7) 0.8152(2) 0.0320(6) Uani 1 1 d . . .
C26 C 0.5519(3) 0.19920(7) 0.7602(2) 0.0295(6) Uani 1 1 d . . .
C27 C 0.5298(3) 0.18993(7) 0.6604(2) 0.0313(6) Uani 1 1 d . . .
C28 C 0.3562(3) 0.03100(8) 0.7019(2) 0.0358(6) Uani 1 1 d . . .
C29 C 0.2190(4) 0.02983(10) 0.6662(3) 0.0548(9) Uani 1 1 d . . .
H13 H 0.1663 0.0515 0.6679 0.066 Uiso 1 1 calc R . .
C30 C 0.1572(4) -0.00272(13) 0.6279(3) 0.0675(11) Uani 1 1 d . . .
H14 H 0.0629 -0.0032 0.6020 0.081 Uiso 1 1 calc R . .
C31 C 0.2319(5) -0.03401(13) 0.6275(3) 0.0766(14) Uani 1 1 d . . .
H15 H 0.1898 -0.0564 0.6013 0.092 Uiso 1 1 calc R . .
C32 C 0.3663(6) -0.03327(12) 0.6643(5) 0.0963(19) Uani 1 1 d . . .
H16 H 0.4178 -0.0553 0.6648 0.116 Uiso 1 1 calc R . .
C33 C 0.4300(4) -0.00070(10) 0.7015(4) 0.0683(12) Uani 1 1 d . . .
H17 H 0.5246 -0.0005 0.7266 0.082 Uiso 1 1 calc R . .
C34 C 0.5201(3) 0.17108(8) 1.0866(2) 0.0357(6) Uani 1 1 d . . .
C35 C 0.3985(4) 0.17996(9) 1.1096(3) 0.0481(8) Uani 1 1 d . . .
H18 H 0.3167 0.1746 1.0650 0.058 Uiso 1 1 calc R . .
C36 C 0.3947(5) 0.19705(10) 1.1992(3) 0.0658(12) Uani 1 1 d . . .
H19 H 0.3107 0.2034 1.2150 0.079 Uiso 1 1 calc R . .
C37 C 0.5135(6) 0.20442(11) 1.2637(3) 0.0702(13) Uani 1 1 d . . .
H20 H 0.5113 0.2159 1.3242 0.084 Uiso 1 1 calc R . .
C38 C 0.6350(5) 0.19527(12) 1.2414(3) 0.0695(12) Uani 1 1 d . . .
H21 H 0.7166 0.2005 1.2862 0.083 Uiso 1 1 calc R . .
C39 C 0.6388(4) 0.17856(10) 1.1541(2) 0.0512(8) Uani 1 1 d . . .
H22 H 0.7233 0.1720 1.1395 0.061 Uiso 1 1 calc R . .
C40 C 0.5354(3) 0.21941(7) 0.5871(2) 0.0311(6) Uani 1 1 d . . .
C41 C 0.4273(3) 0.24266(10) 0.5526(3) 0.0473(8) Uani 1 1 d . . .
H23 H 0.3440 0.2390 0.5724 0.057 Uiso 1 1 calc R . .
C42 C 0.4403(4) 0.27129(10) 0.4891(3) 0.0536(9) Uani 1 1 d . . .
H24 H 0.3658 0.2872 0.4656 0.064 Uiso 1 1 calc R . .
C43 C 0.5603(4) 0.27674(9) 0.4603(2) 0.0477(8) Uani 1 1 d . . .
H25 H 0.5697 0.2969 0.4185 0.057 Uiso 1 1 calc R . .
C44 C 0.6663(4) 0.25330(10) 0.4915(2) 0.0480(8) Uani 1 1 d . . .
H26 H 0.7485 0.2567 0.4700 0.058 Uiso 1 1 calc R . .
C45 C 0.6542(3) 0.22453(9) 0.5546(2) 0.0387(7) Uani 1 1 d . . .
H27 H 0.7281 0.2082 0.5758 0.046 Uiso 1 1 calc R . .
O1 O 0.71886(19) 0.12230(6) 0.81370(15) 0.0372(5) Uani 1 1 d . . .
Si1 Si 0.86609(8) 0.10740(2) 0.85891(6) 0.0302(2) Uani 1 1 d . . .
C46 C 0.8806(3) 0.05858(8) 0.8173(2) 0.0369(6) Uani 1 1 d . . .
C47 C 0.8031(3) 0.04629(9) 0.7305(3) 0.0465(8) Uani 1 1 d . . .
H28 H 0.7400 0.0627 0.6925 0.056 Uiso 1 1 calc R . .
C48 C 0.8156(4) 0.01038(11) 0.6975(3) 0.0621(10) Uani 1 1 d . . .
H29 H 0.7625 0.0026 0.6371 0.075 Uiso 1 1 calc R . .
C49 C 0.9046(4) -0.01376(10) 0.7524(4) 0.0628(11) Uani 1 1 d . . .
H30 H 0.9132 -0.0383 0.7301 0.075 Uiso 1 1 calc R . .
C50 C 0.9813(4) -0.00236(10) 0.8399(3) 0.0606(10) Uani 1 1 d . . .
H31 H 1.0422 -0.0191 0.8784 0.073 Uiso 1 1 calc R . .
C51 C 0.9697(3) 0.03339(9) 0.8715(3) 0.0458(8) Uani 1 1 d . . .
H32 H 1.0239 0.0411 0.9317 0.055 Uiso 1 1 calc R . .
C52 C 0.9015(3) 0.10798(8) 0.9949(2) 0.0386(7) Uani 1 1 d . . .
C53 C 0.8127(4) 0.08971(10) 1.0432(2) 0.0470(8) Uani 1 1 d . . .
H33 H 0.7381 0.0766 1.0063 0.056 Uiso 1 1 calc R . .
C54 C 0.8309(5) 0.09024(11) 1.1439(3) 0.0616(11) Uani 1 1 d . . .
H34 H 0.7684 0.0781 1.1755 0.074 Uiso 1 1 calc R . .
C55 C 0.9417(6) 0.10871(12) 1.1976(3) 0.0714(13) Uani 1 1 d . . .
H35 H 0.9559 0.1090 1.2666 0.086 Uiso 1 1 calc R . .
C56 C 1.0296(5) 0.12634(13) 1.1524(3) 0.0707(12) Uani 1 1 d . . .
H36 H 1.1051 0.1389 1.1901 0.085 Uiso 1 1 calc R . .
C57 C 1.0111(4) 0.12638(11) 1.0519(3) 0.0594(10) Uani 1 1 d . . .
H37 H 1.0736 0.1390 1.0215 0.071 Uiso 1 1 calc R . .
C58 C 0.9829(3) 0.13866(8) 0.8084(2) 0.0341(6) Uani 1 1 d . . .
C59 C 0.9308(3) 0.17009(8) 0.7562(2) 0.0363(6) Uani 1 1 d . . .
H38 H 0.8372 0.1754 0.7476 0.044 Uiso 1 1 calc R . .
C60 C 1.0127(4) 0.19391(10) 0.7164(3) 0.0476(8) Uani 1 1 d . . .
H39 H 0.9747 0.2152 0.6812 0.057 Uiso 1 1 calc R . .
C61 C 1.1483(4) 0.18691(11) 0.7275(3) 0.0527(9) Uani 1 1 d . . .
H40 H 1.2046 0.2035 0.7015 0.063 Uiso 1 1 calc R . .
C62 C 1.2016(3) 0.15541(11) 0.7769(3) 0.0556(9) Uani 1 1 d . . .
H41 H 1.2948 0.1499 0.7832 0.067 Uiso 1 1 calc R . .
C63 C 1.1197(3) 0.13158(9) 0.8177(2) 0.0415(7) Uani 1 1 d . . .
H42 H 1.1582 0.1102 0.8523 0.050 Uiso 1 1 calc R . .
C64 C -0.0689(7) 0.10977(19) 0.5538(4) 0.114(2) Uani 1 1 d . . .
H43 H -0.0334 0.1257 0.6106 0.137 Uiso 1 1 calc R . .
H44 H -0.0865 0.0850 0.5786 0.137 Uiso 1 1 calc R . .
Cl1 Cl 0.04534(13) 0.10582(4) 0.48954(10) 0.0846(4) Uani 1 1 d . . .
Cl2 Cl -0.22249(18) 0.12851(6) 0.4910(3) 0.2047(16) Uani 1 1 d . . .
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'
Si Si 0.0817 0.0704 '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
O1 B1 N1 111.9(2) . . ?
O1 B1 N3 113.4(2) . . ?
N1 B1 N3 104.7(2) . . ?
O1 B1 N2 115.0(2) . . ?
N1 B1 N2 105.6(2) . . ?
N3 B1 N2 105.3(2) . . ?
C1 N1 C8 114.7(2) . . ?
C1 N1 B1 122.8(2) . . ?
C8 N1 B1 122.1(2) . . ?
C17 N2 C10 114.6(2) . . ?
C17 N2 B1 123.2(2) . . ?
C10 N2 B1 122.2(2) . . ?
C26 N3 C19 114.5(2) . . ?
C26 N3 B1 122.5(2) . . ?
C19 N3 B1 122.9(2) . . ?
N1 C1 C27 118.9(2) . . ?
N1 C1 C2 105.2(2) . . ?
C27 C1 C2 135.5(3) . . ?
C3 C2 C7 120.5(3) . . ?
C3 C2 C1 131.8(3) . . ?
C7 C2 C1 107.6(2) . . ?
C4 C3 C2 118.0(3) . . ?
C4 C3 H1 121.0 . . ?
C2 C3 H1 121.0 . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 H2 119.1 . . ?
C5 C4 H2 119.1 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H3 119.4 . . ?
C6 C5 H3 119.4 . . ?
C7 C6 C5 118.4(3) . . ?
C7 C6 H4 120.8 . . ?
C5 C6 H4 120.8 . . ?
C6 C7 C2 120.0(3) . . ?
C6 C7 C8 132.7(3) . . ?
C2 C7 C8 107.3(2) . . ?
N1 C8 C9 119.0(2) . . ?
N1 C8 C7 104.9(2) . . ?
C9 C8 C7 135.6(3) . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 C28 119.1(2) . . ?
C10 C9 C28 120.7(2) . . ?
N2 C10 C9 118.8(2) . . ?
N2 C10 C11 104.9(2) . . ?
C9 C10 C11 135.5(3) . . ?
C12 C11 C16 120.2(3) . . ?
C12 C11 C10 132.2(3) . . ?
C16 C11 C10 107.6(2) . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 H5 120.9 . . ?
C11 C12 H5 120.9 . . ?
C12 C13 C14 121.8(3) . . ?
C12 C13 H6 119.1 . . ?
C14 C13 H6 119.1 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H7 119.5 . . ?
C13 C14 H7 119.5 . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 H8 120.7 . . ?
C16 C15 H8 120.7 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 C17 132.3(3) . . ?
C11 C16 C17 107.5(2) . . ?
N2 C17 C18 118.9(2) . . ?
N2 C17 C16 105.1(2) . . ?
C18 C17 C16 135.4(3) . . ?
C17 C18 C19 119.7(2) . . ?
C17 C18 C34 122.6(2) . . ?
C19 C18 C34 117.4(2) . . ?
N3 C19 C18 118.9(2) . . ?
N3 C19 C20 105.3(2) . . ?
C18 C19 C20 135.0(3) . . ?
C21 C20 C25 120.3(3) . . ?
C21 C20 C19 132.3(3) . . ?
C25 C20 C19 107.4(2) . . ?
C22 C21 C20 118.6(3) . . ?
C22 C21 H9 120.7 . . ?
C20 C21 H9 120.7 . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H10 119.4 . . ?
C23 C22 H10 119.4 . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H11 119.1 . . ?
C22 C23 H11 119.1 . . ?
C23 C24 C25 118.4(3) . . ?
C23 C24 H12 120.8 . . ?
C25 C24 H12 120.8 . . ?
C24 C25 C20 119.7(3) . . ?
C24 C25 C26 132.7(3) . . ?
C20 C25 C26 107.5(2) . . ?
N3 C26 C27 119.2(2) . . ?
N3 C26 C25 105.1(2) . . ?
C27 C26 C25 135.2(2) . . ?
C1 C27 C26 119.0(2) . . ?
C1 C27 C40 121.1(2) . . ?
C26 C27 C40 119.8(2) . . ?
C33 C28 C29 119.0(3) . . ?
C33 C28 C9 121.0(3) . . ?
C29 C28 C9 119.9(3) . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 H13 119.7 . . ?
C30 C29 H13 119.7 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H14 120.1 . . ?
C29 C30 H14 120.1 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H15 120.0 . . ?
C30 C31 H15 120.0 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H16 119.6 . . ?
C33 C32 H16 119.6 . . ?
C28 C33 C32 119.8(4) . . ?
C28 C33 H17 120.1 . . ?
C32 C33 H17 120.1 . . ?
C35 C34 C39 118.9(3) . . ?
C35 C34 C18 120.8(3) . . ?
C39 C34 C18 120.1(3) . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H18 119.9 . . ?
C36 C35 H18 119.9 . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 H19 120.2 . . ?
C35 C36 H19 120.2 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H20 119.8 . . ?
C36 C37 H20 119.8 . . ?
C37 C38 C39 120.1(4) . . ?
C37 C38 H21 120.0 . . ?
C39 C38 H21 120.0 . . ?
C38 C39 C34 120.9(4) . . ?
C38 C39 H22 119.6 . . ?
C34 C39 H22 119.6 . . ?
C45 C40 C41 118.8(3) . . ?
C45 C40 C27 118.9(2) . . ?
C41 C40 C27 122.3(3) . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H23 119.9 . . ?
C42 C41 H23 119.9 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H24 119.9 . . ?
C41 C42 H24 119.9 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H25 119.9 . . ?
C42 C43 H25 119.9 . . ?
C43 C44 C45 120.1(3) . . ?
C43 C44 H26 119.9 . . ?
C45 C44 H26 119.9 . . ?
C40 C45 C44 120.5(3) . . ?
C40 C45 H27 119.7 . . ?
C44 C45 H27 119.7 . . ?
B1 O1 Si1 160.8(2) . . ?
O1 Si1 C46 108.69(13) . . ?
O1 Si1 C52 111.83(13) . . ?
C46 Si1 C52 108.62(14) . . ?
O1 Si1 C58 104.97(12) . . ?
C46 Si1 C58 110.55(13) . . ?
C52 Si1 C58 112.11(14) . . ?
C47 C46 C51 117.5(3) . . ?
C47 C46 Si1 120.7(2) . . ?
C51 C46 Si1 121.8(2) . . ?
C46 C47 C48 121.2(3) . . ?
C46 C47 H28 119.4 . . ?
C48 C47 H28 119.4 . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H29 120.0 . . ?
C47 C48 H29 120.0 . . ?
C48 C49 C50 119.9(3) . . ?
C48 C49 H30 120.1 . . ?
C50 C49 H30 120.1 . . ?
C49 C50 C51 119.9(4) . . ?
C49 C50 H31 120.0 . . ?
C51 C50 H31 120.0 . . ?
C50 C51 C46 121.5(3) . . ?
C50 C51 H32 119.2 . . ?
C46 C51 H32 119.2 . . ?
C57 C52 C53 117.5(3) . . ?
C57 C52 Si1 123.6(3) . . ?
C53 C52 Si1 118.9(2) . . ?
C54 C53 C52 121.6(4) . . ?
C54 C53 H33 119.2 . . ?
C52 C53 H33 119.2 . . ?
C55 C54 C53 119.0(4) . . ?
C55 C54 H34 120.5 . . ?
C53 C54 H34 120.5 . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 H35 119.8 . . ?
C54 C55 H35 119.8 . . ?
C55 C56 C57 121.0(4) . . ?
C55 C56 H36 119.5 . . ?
C57 C56 H36 119.5 . . ?
C56 C57 C52 120.6(4) . . ?
C56 C57 H37 119.7 . . ?
C52 C57 H37 119.7 . . ?
C63 C58 C59 117.5(3) . . ?
C63 C58 Si1 123.3(2) . . ?
C59 C58 Si1 119.2(2) . . ?
C60 C59 C58 121.5(3) . . ?
C60 C59 H38 119.3 . . ?
C58 C59 H38 119.3 . . ?
C61 C60 C59 120.4(3) . . ?
C61 C60 H39 119.8 . . ?
C59 C60 H39 119.8 . . ?
C60 C61 C62 119.1(3) . . ?
C60 C61 H40 120.4 . . ?
C62 C61 H40 120.4 . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H41 119.7 . . ?
C63 C62 H41 119.7 . . ?
C58 C63 C62 120.9(3) . . ?
C58 C63 H42 119.5 . . ?
C62 C63 H42 119.5 . . ?
Cl1 C64 Cl2 114.5(4) . . ?
Cl1 C64 H43 108.6 . . ?
Cl2 C64 H43 108.6 . . ?
Cl1 C64 H44 108.6 . . ?
Cl2 C64 H44 108.6 . . ?
H43 C64 H44 107.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O1 1.414(4) . ?
B1 N1 1.498(4) . ?
B1 N3 1.502(4) . ?
B1 N2 1.503(4) . ?
N1 C1 1.365(3) . ?
N1 C8 1.367(3) . ?
N2 C17 1.368(4) . ?
N2 C10 1.372(3) . ?
N3 C26 1.367(3) . ?
N3 C19 1.369(4) . ?
C1 C27 1.411(4) . ?
C1 C2 1.450(4) . ?
C2 C3 1.402(4) . ?
C2 C7 1.426(4) . ?
C3 C4 1.380(5) . ?
C3 H1 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H2 0.9500 . ?
C5 C6 1.396(5) . ?
C5 H3 0.9500 . ?
C6 C7 1.391(4) . ?
C6 H4 0.9500 . ?
C7 C8 1.460(4) . ?
C8 C9 1.406(4) . ?
C9 C10 1.415(4) . ?
C9 C28 1.495(4) . ?
C10 C11 1.450(4) . ?
C11 C12 1.399(4) . ?
C11 C16 1.431(4) . ?
C12 C13 1.381(5) . ?
C12 H5 0.9500 . ?
C13 C14 1.401(5) . ?
C13 H6 0.9500 . ?
C14 C15 1.380(5) . ?
C14 H7 0.9500 . ?
C15 C16 1.401(4) . ?
C15 H8 0.9500 . ?
C16 C17 1.449(4) . ?
C17 C18 1.409(4) . ?
C18 C19 1.410(4) . ?
C18 C34 1.497(4) . ?
C19 C20 1.452(4) . ?
C20 C21 1.406(4) . ?
C20 C25 1.429(4) . ?
C21 C22 1.374(4) . ?
C21 H9 0.9500 . ?
C22 C23 1.394(5) . ?
C22 H10 0.9500 . ?
C23 C24 1.381(5) . ?
C23 H11 0.9500 . ?
C24 C25 1.404(4) . ?
C24 H12 0.9500 . ?
C25 C26 1.455(4) . ?
C26 C27 1.414(4) . ?
C27 C40 1.490(4) . ?
C28 C33 1.366(5) . ?
C28 C29 1.377(5) . ?
C29 C30 1.386(5) . ?
C29 H13 0.9500 . ?
C30 C31 1.359(7) . ?
C30 H14 0.9500 . ?
C31 C32 1.354(7) . ?
C31 H15 0.9500 . ?
C32 C33 1.389(6) . ?
C32 H16 0.9500 . ?
C33 H17 0.9500 . ?
C34 C35 1.374(5) . ?
C34 C39 1.396(5) . ?
C35 C36 1.410(5) . ?
C35 H18 0.9500 . ?
C36 C37 1.375(7) . ?
C36 H19 0.9500 . ?
C37 C38 1.371(7) . ?
C37 H20 0.9500 . ?
C38 C39 1.374(5) . ?
C38 H21 0.9500 . ?
C39 H22 0.9500 . ?
C40 C45 1.384(4) . ?
C40 C41 1.386(4) . ?
C41 C42 1.388(5) . ?
C41 H23 0.9500 . ?
C42 C43 1.372(5) . ?
C42 H24 0.9500 . ?
C43 C44 1.366(5) . ?
C43 H25 0.9500 . ?
C44 C45 1.387(4) . ?
C44 H26 0.9500 . ?
C45 H27 0.9500 . ?
O1 Si1 1.589(2) . ?
Si1 C46 1.871(3) . ?
Si1 C52 1.872(3) . ?
Si1 C58 1.875(3) . ?
C46 C47 1.381(4) . ?
C46 C51 1.392(4) . ?
C47 C48 1.389(5) . ?
C47 H28 0.9500 . ?
C48 C49 1.371(6) . ?
C48 H29 0.9500 . ?
C49 C50 1.375(6) . ?
C49 H30 0.9500 . ?
C50 C51 1.376(5) . ?
C50 H31 0.9500 . ?
C51 H32 0.9500 . ?
C52 C57 1.396(5) . ?
C52 C53 1.397(5) . ?
C53 C54 1.389(5) . ?
C53 H33 0.9500 . ?
C54 C55 1.387(7) . ?
C54 H34 0.9500 . ?
C55 C56 1.354(7) . ?
C55 H35 0.9500 . ?
C56 C57 1.386(5) . ?
C56 H36 0.9500 . ?
C57 H37 0.9500 . ?
C58 C63 1.389(4) . ?
C58 C59 1.394(4) . ?
C59 C60 1.389(4) . ?
C59 H38 0.9500 . ?
C60 C61 1.372(5) . ?
C60 H39 0.9500 . ?
C61 C62 1.382(5) . ?
C61 H40 0.9500 . ?
C62 C63 1.397(5) . ?
C62 H41 0.9500 . ?
C63 H42 0.9500 . ?
C64 Cl1 1.613(7) . ?
C64 Cl2 1.758(8) . ?
C64 H43 0.9900 . ?
C64 H44 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 B1 N1 C1 -84.7(3) . . . . ?
N3 B1 N1 C1 38.5(3) . . . . ?
N2 B1 N1 C1 149.4(2) . . . . ?
O1 B1 N1 C8 87.6(3) . . . . ?
N3 B1 N1 C8 -149.2(2) . . . . ?
N2 B1 N1 C8 -38.3(3) . . . . ?
O1 B1 N2 C17 91.0(3) . . . . ?
N1 B1 N2 C17 -145.1(2) . . . . ?
N3 B1 N2 C17 -34.6(3) . . . . ?
O1 B1 N2 C10 -87.3(3) . . . . ?
N1 B1 N2 C10 36.6(3) . . . . ?
N3 B1 N2 C10 147.1(2) . . . . ?
O1 B1 N3 C26 85.1(3) . . . . ?
N1 B1 N3 C26 -37.2(3) . . . . ?
N2 B1 N3 C26 -148.3(2) . . . . ?
O1 B1 N3 C19 -91.0(3) . . . . ?
N1 B1 N3 C19 146.8(2) . . . . ?
N2 B1 N3 C19 35.6(3) . . . . ?
C8 N1 C1 C27 167.9(3) . . . . ?
B1 N1 C1 C27 -19.3(4) . . . . ?
C8 N1 C1 C2 -5.4(3) . . . . ?
B1 N1 C1 C2 167.4(2) . . . . ?
N1 C1 C2 C3 -178.6(3) . . . . ?
C27 C1 C2 C3 9.9(6) . . . . ?
N1 C1 C2 C7 2.3(3) . . . . ?
C27 C1 C2 C7 -169.3(3) . . . . ?
C7 C2 C3 C4 -2.6(5) . . . . ?
C1 C2 C3 C4 178.4(3) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C5 C6 C7 C2 -0.8(5) . . . . ?
C5 C6 C7 C8 179.7(3) . . . . ?
C3 C2 C7 C6 2.3(5) . . . . ?
C1 C2 C7 C6 -178.5(3) . . . . ?
C3 C2 C7 C8 -178.1(3) . . . . ?
C1 C2 C7 C8 1.2(3) . . . . ?
C1 N1 C8 C9 -167.1(2) . . . . ?
B1 N1 C8 C9 20.0(4) . . . . ?
C1 N1 C8 C7 6.1(3) . . . . ?
B1 N1 C8 C7 -166.8(2) . . . . ?
C6 C7 C8 N1 175.4(3) . . . . ?
C2 C7 C8 N1 -4.2(3) . . . . ?
C6 C7 C8 C9 -13.1(6) . . . . ?
C2 C7 C8 C9 167.3(3) . . . . ?
N1 C8 C9 C10 5.5(4) . . . . ?
C7 C8 C9 C10 -165.1(3) . . . . ?
N1 C8 C9 C28 178.1(3) . . . . ?
C7 C8 C9 C28 7.5(5) . . . . ?
C17 N2 C10 C9 164.7(2) . . . . ?
B1 N2 C10 C9 -16.9(4) . . . . ?
C17 N2 C10 C11 -6.5(3) . . . . ?
B1 N2 C10 C11 171.9(2) . . . . ?
C8 C9 C10 N2 -7.0(4) . . . . ?
C28 C9 C10 N2 -179.4(3) . . . . ?
C8 C9 C10 C11 160.9(3) . . . . ?
C28 C9 C10 C11 -11.5(5) . . . . ?
N2 C10 C11 C12 -177.2(3) . . . . ?
C9 C10 C11 C12 13.8(6) . . . . ?
N2 C10 C11 C16 4.0(3) . . . . ?
C9 C10 C11 C16 -165.1(3) . . . . ?
C16 C11 C12 C13 0.5(4) . . . . ?
C10 C11 C12 C13 -178.3(3) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C11 0.5(5) . . . . ?
C14 C15 C16 C17 178.7(3) . . . . ?
C12 C11 C16 C15 -0.8(4) . . . . ?
C10 C11 C16 C15 178.2(3) . . . . ?
C12 C11 C16 C17 -179.5(3) . . . . ?
C10 C11 C16 C17 -0.4(3) . . . . ?
C10 N2 C17 C18 -166.0(2) . . . . ?
B1 N2 C17 C18 15.6(4) . . . . ?
C10 N2 C17 C16 6.3(3) . . . . ?
B1 N2 C17 C16 -172.1(2) . . . . ?
C15 C16 C17 N2 178.3(3) . . . . ?
C11 C16 C17 N2 -3.3(3) . . . . ?
C15 C16 C17 C18 -11.3(6) . . . . ?
C11 C16 C17 C18 167.0(3) . . . . ?
N2 C17 C18 C19 8.0(4) . . . . ?
C16 C17 C18 C19 -161.4(3) . . . . ?
N2 C17 C18 C34 -178.9(2) . . . . ?
C16 C17 C18 C34 11.7(5) . . . . ?
C26 N3 C19 C18 165.9(2) . . . . ?
B1 N3 C19 C18 -17.7(4) . . . . ?
C26 N3 C19 C20 -5.4(3) . . . . ?
B1 N3 C19 C20 171.0(2) . . . . ?
C17 C18 C19 N3 -7.0(4) . . . . ?
C34 C18 C19 N3 179.6(2) . . . . ?
C17 C18 C19 C20 161.1(3) . . . . ?
C34 C18 C19 C20 -12.3(5) . . . . ?
N3 C19 C20 C21 -178.3(3) . . . . ?
C18 C19 C20 C21 12.5(5) . . . . ?
N3 C19 C20 C25 2.5(3) . . . . ?
C18 C19 C20 C25 -166.7(3) . . . . ?
C25 C20 C21 C22 -0.8(4) . . . . ?
C19 C20 C21 C22 -179.9(3) . . . . ?
C20 C21 C22 C23 1.1(5) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C23 C24 C25 C20 0.4(5) . . . . ?
C23 C24 C25 C26 178.5(3) . . . . ?
C21 C20 C25 C24 0.0(4) . . . . ?
C19 C20 C25 C24 179.3(3) . . . . ?
C21 C20 C25 C26 -178.5(3) . . . . ?
C19 C20 C25 C26 0.8(3) . . . . ?
C19 N3 C26 C27 -166.6(2) . . . . ?
B1 N3 C26 C27 17.0(4) . . . . ?
C19 N3 C26 C25 5.9(3) . . . . ?
B1 N3 C26 C25 -170.5(2) . . . . ?
C24 C25 C26 N3 178.0(3) . . . . ?
C20 C25 C26 N3 -3.8(3) . . . . ?
C24 C25 C26 C27 -11.3(6) . . . . ?
C20 C25 C26 C27 166.9(3) . . . . ?
N1 C1 C27 C26 -7.1(4) . . . . ?
C2 C1 C27 C26 163.6(3) . . . . ?
N1 C1 C27 C40 175.2(2) . . . . ?
C2 C1 C27 C40 -14.1(5) . . . . ?
N3 C26 C27 C1 8.2(4) . . . . ?
C25 C26 C27 C1 -161.5(3) . . . . ?
N3 C26 C27 C40 -174.1(2) . . . . ?
C25 C26 C27 C40 16.2(5) . . . . ?
C8 C9 C28 C33 100.9(4) . . . . ?
C10 C9 C28 C33 -86.6(4) . . . . ?
C8 C9 C28 C29 -77.3(4) . . . . ?
C10 C9 C28 C29 95.2(4) . . . . ?
C33 C28 C29 C30 -1.9(6) . . . . ?
C9 C28 C29 C30 176.3(3) . . . . ?
C28 C29 C30 C31 1.5(6) . . . . ?
C29 C30 C31 C32 -0.1(7) . . . . ?
C30 C31 C32 C33 -1.0(9) . . . . ?
C29 C28 C33 C32 0.8(7) . . . . ?
C9 C28 C33 C32 -177.4(4) . . . . ?
C31 C32 C33 C28 0.6(9) . . . . ?
C17 C18 C34 C35 -78.6(4) . . . . ?
C19 C18 C34 C35 94.6(3) . . . . ?
C17 C18 C34 C39 107.4(3) . . . . ?
C19 C18 C34 C39 -79.3(4) . . . . ?
C39 C34 C35 C36 1.3(5) . . . . ?
C18 C34 C35 C36 -172.7(3) . . . . ?
C34 C35 C36 C37 -0.6(5) . . . . ?
C35 C36 C37 C38 0.0(6) . . . . ?
C36 C37 C38 C39 -0.1(6) . . . . ?
C37 C38 C39 C34 0.8(6) . . . . ?
C35 C34 C39 C38 -1.4(5) . . . . ?
C18 C34 C39 C38 172.6(3) . . . . ?
C1 C27 C40 C45 -85.9(3) . . . . ?
C26 C27 C40 C45 96.4(3) . . . . ?
C1 C27 C40 C41 96.2(4) . . . . ?
C26 C27 C40 C41 -81.5(4) . . . . ?
C45 C40 C41 C42 -2.1(5) . . . . ?
C27 C40 C41 C42 175.8(3) . . . . ?
C40 C41 C42 C43 -0.1(6) . . . . ?
C41 C42 C43 C44 2.0(6) . . . . ?
C42 C43 C44 C45 -1.8(5) . . . . ?
C41 C40 C45 C44 2.4(5) . . . . ?
C27 C40 C45 C44 -175.6(3) . . . . ?
C43 C44 C45 C40 -0.4(5) . . . . ?
N1 B1 O1 Si1 -145.5(5) . . . . ?
N3 B1 O1 Si1 96.3(6) . . . . ?
N2 B1 O1 Si1 -25.0(8) . . . . ?
B1 O1 Si1 C46 95.6(6) . . . . ?
B1 O1 Si1 C52 -24.4(7) . . . . ?
B1 O1 Si1 C58 -146.1(6) . . . . ?
O1 Si1 C46 C47 27.0(3) . . . . ?
C52 Si1 C46 C47 148.9(3) . . . . ?
C58 Si1 C46 C47 -87.7(3) . . . . ?
O1 Si1 C46 C51 -153.4(3) . . . . ?
C52 Si1 C46 C51 -31.5(3) . . . . ?
C58 Si1 C46 C51 91.9(3) . . . . ?
C51 C46 C47 C48 -1.3(5) . . . . ?
Si1 C46 C47 C48 178.3(3) . . . . ?
C46 C47 C48 C49 1.1(6) . . . . ?
C47 C48 C49 C50 0.0(6) . . . . ?
C48 C49 C50 C51 -0.8(6) . . . . ?
C49 C50 C51 C46 0.6(6) . . . . ?
C47 C46 C51 C50 0.4(5) . . . . ?
Si1 C46 C51 C50 -179.1(3) . . . . ?
O1 Si1 C52 C57 -124.1(3) . . . . ?
C46 Si1 C52 C57 116.0(3) . . . . ?
C58 Si1 C52 C57 -6.5(3) . . . . ?
O1 Si1 C52 C53 54.6(3) . . . . ?
C46 Si1 C52 C53 -65.3(3) . . . . ?
C58 Si1 C52 C53 172.2(2) . . . . ?
C57 C52 C53 C54 1.1(5) . . . . ?
Si1 C52 C53 C54 -177.7(3) . . . . ?
C52 C53 C54 C55 -1.4(5) . . . . ?
C53 C54 C55 C56 0.8(6) . . . . ?
C54 C55 C56 C57 0.1(7) . . . . ?
C55 C56 C57 C52 -0.4(7) . . . . ?
C53 C52 C57 C56 -0.1(6) . . . . ?
Si1 C52 C57 C56 178.6(3) . . . . ?
O1 Si1 C58 C63 -169.5(3) . . . . ?
C46 Si1 C58 C63 -52.4(3) . . . . ?
C52 Si1 C58 C63 68.9(3) . . . . ?
O1 Si1 C58 C59 8.5(3) . . . . ?
C46 Si1 C58 C59 125.5(2) . . . . ?
C52 Si1 C58 C59 -113.1(2) . . . . ?
C63 C58 C59 C60 -1.2(4) . . . . ?
Si1 C58 C59 C60 -179.3(2) . . . . ?
C58 C59 C60 C61 0.2(5) . . . . ?
C59 C60 C61 C62 1.4(5) . . . . ?
C60 C61 C62 C63 -2.0(6) . . . . ?
C59 C58 C63 C62 0.7(5) . . . . ?
Si1 C58 C63 C62 178.6(3) . . . . ?
C61 C62 C63 C58 0.9(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21118034
