#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/31/7003137.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_7003137
loop_
_publ_author_name
'Hinchliffe, Alan'
'Mair, Francis S.'
'McInnes, Eric J. L.'
'Pritchard, Robin G.'
'Warren, John E.'
_publ_section_title
;
 Light group 13 chloride diazadiene complexes: consequences of varying
 substituent bulk
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              222
_journal_page_last               233
_journal_paper_doi               10.1039/b712911d
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H36 B1 Cl1 N2'
_chemical_formula_sum            'C26 H36 B Cl N2'
_chemical_formula_weight         422.83
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-02-11T18:05:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.0330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3586(5)
_cell_length_b                   6.8550(2)
_cell_length_c                   20.0253(5)
_cell_measurement_reflns_used    38737
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     2608.30(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.90434E-2
_diffrn_orient_matrix_UB_12      0.112894
_diffrn_orient_matrix_UB_13      -0.321127E-1
_diffrn_orient_matrix_UB_21      0.270733E-1
_diffrn_orient_matrix_UB_22      0.872638E-1
_diffrn_orient_matrix_UB_23      0.356919E-1
_diffrn_orient_matrix_UB_31      0.442165E-1
_diffrn_orient_matrix_UB_32      -0.303411E-1
_diffrn_orient_matrix_UB_33      -0.168329E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15984
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.34
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.16
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            'Pale Pink'
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0073(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0474P)²+3.0217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.145
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                4085
_reflns_number_total             4948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712911d.txt
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7003137
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.568944(17) 0.53648(5) 0.75485(2) 0.04066(9) Uani 1 d . . .
N1 N 0.53706(5) 0.13160(15) 0.75547(5) 0.0255(3) Uani 1 d . . .
N4 N 0.44191(5) 0.32791(15) 0.75287(5) 0.0270(3) Uani 1 d . . .
B1 B 0.51560(7) 0.3292(2) 0.75473(7) 0.0262(3) Uani 1 d . . .
C2 C 0.47723(6) 0.01543(18) 0.75489(7) 0.0312(3) Uani 1 d . . .
C3 C 0.42119(7) 0.13152(19) 0.75324(7) 0.0324(3) Uani 1 d . . .
C10 C 0.60648(6) 0.04933(17) 0.75855(6) 0.0237(3) Uani 1 d . . .
C11 C 0.62644(7) -0.00835(18) 0.69805(6) 0.0284(3) Uani 1 d . . .
C12 C 0.69371(7) -0.0853(2) 0.70301(7) 0.0355(4) Uani 1 d . . .
C13 C 0.73879(7) -0.1034(2) 0.76456(8) 0.0368(4) Uani 1 d . . .
C14 C 0.71760(7) -0.0480(2) 0.82308(7) 0.0357(4) Uani 1 d . . .
C15 C 0.65083(6) 0.02858(19) 0.82208(6) 0.0283(3) Uani 1 d . . .
C16 C 0.62833(7) 0.0872(2) 0.88770(7) 0.0401(4) Uani 1 d . . .
C17 C 0.66783(10) 0.2689(3) 0.91828(8) 0.0566(5) Uani 1 d . . .
C18 C 0.63749(10) -0.0794(3) 0.93889(8) 0.0614(5) Uani 1 d . . .
C19 C 0.57760(7) 0.0151(2) 0.62919(7) 0.0380(4) Uani 1 d . . .
C20 C 0.58018(11) -0.1586(3) 0.58252(9) 0.0697(6) Uani 1 d . . .
C21 C 0.59395(12) 0.2042(3) 0.59613(9) 0.0733(6) Uani 1 d . . .
C40 C 0.39057(6) 0.48080(17) 0.74469(6) 0.0250(3) Uani 1 d . . .
C41 C 0.35147(6) 0.5163(2) 0.67878(7) 0.0306(3) Uani 1 d . . .
C42 C 0.29784(7) 0.6545(2) 0.67220(7) 0.0364(4) Uani 1 d . . .
C43 C 0.28467(7) 0.75547(19) 0.72776(8) 0.0353(4) Uani 1 d . . .
C44 C 0.32540(7) 0.72418(19) 0.79119(7) 0.0325(3) Uani 1 d . . .
C45 C 0.37920(6) 0.58635(18) 0.80132(6) 0.0272(3) Uani 1 d . . .
C46 C 0.42204(7) 0.5472(2) 0.87192(7) 0.0386(4) Uani 1 d . . .
C47 C 0.38585(10) 0.3942(3) 0.90850(8) 0.0619(5) Uani 1 d . . .
C48 C 0.43598(9) 0.7321(3) 0.91510(8) 0.0568(5) Uani 1 d . . .
C49 C 0.36691(8) 0.4088(3) 0.61695(7) 0.0435(4) Uani 1 d . . .
C50 C 0.38050(12) 0.5501(4) 0.56249(10) 0.0807(7) Uani 1 d . . .
C51 C 0.30834(10) 0.2647(3) 0.58828(9) 0.0672(6) Uani 1 d . . .
H2 H 0.4794(7) -0.132(2) 0.7557(6) 0.027(3) Uiso 1 d . . .
H3 H 0.3726(8) 0.101(2) 0.7492(7) 0.045(4) Uiso 1 d . . .
H12 H 0.7093(7) -0.126(2) 0.6651(7) 0.042(4) Uiso 1 d . . .
H13 H 0.7841(7) -0.149(2) 0.7660(7) 0.040(4) Uiso 1 d . . .
H14 H 0.7473(8) -0.056(2) 0.8657(8) 0.045(4) Uiso 1 d . . .
H16 H 0.5788(8) 0.120(2) 0.8799(7) 0.041(4) Uiso 1 d . . .
H17A H 0.6494(10) 0.297(3) 0.9594(10) 0.079(6) Uiso 1 d . . .
H17B H 0.7186(11) 0.258(3) 0.9292(10) 0.086(7) Uiso 1 d . . .
H17C H 0.6611(9) 0.383(3) 0.8865(9) 0.071(6) Uiso 1 d . . .
H18A H 0.6888(9) -0.120(3) 0.9519(8) 0.059(5) Uiso 1 d . . .
H18B H 0.6187(9) -0.043(3) 0.9790(9) 0.063(5) Uiso 1 d . . .
H18C H 0.6134(9) -0.198(3) 0.9158(9) 0.060(5) Uiso 1 d . . .
H19 H 0.5304(7) 0.017(2) 0.6367(7) 0.032(4) Uiso 1 d . . .
H20A H 0.5474(11) -0.140(3) 0.5425(11) 0.090(7) Uiso 1 d . . .
H20B H 0.6301(16) -0.162(5) 0.5683(15) 0.155(11) Uiso 1 d . . .
H20C H 0.5687(12) -0.276(4) 0.6094(12) 0.105(8) Uiso 1 d . . .
H21A H 0.5598(10) 0.226(3) 0.5519(10) 0.086(7) Uiso 1 d . . .
H21B H 0.6344(9) 0.158(3) 0.5816(9) 0.066(6) Uiso 1 d . . .
H21C H 0.5916(9) 0.310(3) 0.6324(9) 0.061 Uiso 1 d . . .
H42 H 0.2720(7) 0.677(2) 0.6279(7) 0.035(4) Uiso 1 d . . .
H43 H 0.2485(7) 0.841(2) 0.7237(7) 0.038(4) Uiso 1 d . . .
H44 H 0.3144(7) 0.799(2) 0.8274(7) 0.033(4) Uiso 1 d . . .
H46 H 0.4645(8) 0.505(2) 0.8687(7) 0.041(4) Uiso 1 d . . .
H47A H 0.4146(11) 0.369(3) 0.9543(11) 0.093(7) Uiso 1 d . . .
H47B H 0.3420(10) 0.445(3) 0.9147(9) 0.069(6) Uiso 1 d . . .
H47C H 0.3868(9) 0.281(3) 0.8829(9) 0.061(5) Uiso 1 d . . .
H48A H 0.4677(10) 0.693(3) 0.9593(10) 0.078(6) Uiso 1 d . . .
H48B H 0.3889(9) 0.778(3) 0.9275(9) 0.062(5) Uiso 1 d . . .
H48C H 0.4585(10) 0.841(3) 0.8930(10) 0.078(6) Uiso 1 d . . .
H49 H 0.4098(9) 0.329(3) 0.6330(8) 0.059(5) Uiso 1 d . . .
H50A H 0.3283(8) 0.640(2) 0.5437(8) 0.053 Uiso 1 d . . .
H50B H 0.3925(8) 0.475(2) 0.5230(8) 0.052 Uiso 1 d . . .
H50C H 0.4214(8) 0.624(3) 0.5850(8) 0.053 Uiso 1 d . . .
H51A H 0.2685(11) 0.345(3) 0.5702(10) 0.091(7) Uiso 1 d . . .
H51B H 0.3175(12) 0.184(4) 0.5482(12) 0.108(8) Uiso 1 d . . .
H51C H 0.3010(12) 0.151(4) 0.6354(12) 0.105(8) Uiso 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 0 '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'
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
C2 N1 B1 107.62(10) . . ?
C2 N1 C10 122.48(10) . . ?
B1 N1 C10 129.88(10) . . ?
C3 N4 B1 106.98(10) . . ?
C3 N4 C40 120.62(10) . . ?
B1 N4 C40 132.09(10) . . ?
N1 B1 N4 106.60(11) . . ?
N1 B1 Cl1 127.06(10) . . ?
N4 B1 Cl1 126.33(10) . . ?
C3 C2 N1 109.02(11) . . ?
C3 C2 H2 128.6(7) . . ?
N1 C2 H2 122.4(7) . . ?
C2 C3 N4 109.78(11) . . ?
C2 C3 H3 130.9(10) . . ?
N4 C3 H3 119.2(10) . . ?
C11 C10 C15 122.43(11) . . ?
C11 C10 N1 118.80(10) . . ?
C15 C10 N1 118.77(11) . . ?
C12 C11 C10 117.12(11) . . ?
C12 C11 C19 120.99(12) . . ?
C10 C11 C19 121.88(11) . . ?
C13 C12 C11 121.61(13) . . ?
C13 C12 H12 117.7(9) . . ?
C11 C12 H12 120.7(9) . . ?
C14 C13 C12 120.05(12) . . ?
C14 C13 H13 120.3(9) . . ?
C12 C13 H13 119.6(9) . . ?
C13 C14 C15 121.51(12) . . ?
C13 C14 H14 122.2(10) . . ?
C15 C14 H14 116.3(10) . . ?
C14 C15 C10 117.26(12) . . ?
C14 C15 C16 120.51(11) . . ?
C10 C15 C16 122.23(11) . . ?
C15 C16 C18 111.68(13) . . ?
C15 C16 C17 111.03(13) . . ?
C18 C16 C17 110.92(12) . . ?
C15 C16 H16 111.2(9) . . ?
C18 C16 H16 105.5(9) . . ?
C17 C16 H16 106.3(9) . . ?
C16 C17 H17A 105.4(12) . . ?
C16 C17 H17B 115.9(13) . . ?
H17A C17 H17B 110.1(16) . . ?
C16 C17 H17C 112.8(10) . . ?
H17A C17 H17C 110.8(17) . . ?
H17B C17 H17C 101.9(17) . . ?
C16 C18 H18A 111.2(10) . . ?
C16 C18 H18B 110.6(11) . . ?
H18A C18 H18B 111.0(14) . . ?
C16 C18 H18C 108.2(10) . . ?
H18A C18 H18C 103.9(14) . . ?
H18B C18 H18C 111.8(15) . . ?
C21 C19 C20 111.54(14) . . ?
C21 C19 C11 109.89(12) . . ?
C20 C19 C11 112.69(13) . . ?
C21 C19 H19 110.0(8) . . ?
C20 C19 H19 104.7(8) . . ?
C11 C19 H19 107.8(8) . . ?
C19 C20 H20A 109.0(14) . . ?
C19 C20 H20B 108.8(17) . . ?
H20A C20 H20B 106(2) . . ?
C19 C20 H20C 105.1(14) . . ?
H20A C20 H20C 112.4(19) . . ?
H20B C20 H20C 115(2) . . ?
C19 C21 H21A 110.7(13) . . ?
C19 C21 H21B 96.1(12) . . ?
H21A C21 H21B 102.8(16) . . ?
C19 C21 H21C 104.6(10) . . ?
H21A C21 H21C 113.8(16) . . ?
H21B C21 H21C 127.1(15) . . ?
C45 C40 C41 122.00(11) . . ?
C45 C40 N4 119.98(10) . . ?
C41 C40 N4 118.00(11) . . ?
C42 C41 C40 117.55(12) . . ?
C42 C41 C49 120.82(11) . . ?
C40 C41 C49 121.63(11) . . ?
C43 C42 C41 121.08(12) . . ?
C43 C42 H42 122.0(9) . . ?
C41 C42 H42 116.9(9) . . ?
C42 C43 C44 120.37(12) . . ?
C42 C43 H43 120.9(9) . . ?
C44 C43 H43 118.7(9) . . ?
C43 C44 C45 121.35(13) . . ?
C43 C44 H44 116.7(8) . . ?
C45 C44 H44 121.9(8) . . ?
C44 C45 C40 117.57(11) . . ?
C44 C45 C46 121.02(12) . . ?
C40 C45 C46 121.37(11) . . ?
C45 C46 C47 110.46(12) . . ?
C45 C46 C48 112.67(13) . . ?
C47 C46 C48 110.25(13) . . ?
C45 C46 H46 109.9(9) . . ?
C47 C46 H46 109.1(10) . . ?
C48 C46 H46 104.2(10) . . ?
C46 C47 H47A 109.7(13) . . ?
C46 C47 H47B 108.5(12) . . ?
H47A C47 H47B 107.6(17) . . ?
C46 C47 H47C 104.4(12) . . ?
H47A C47 H47C 107.1(17) . . ?
H47B C47 H47C 119.3(16) . . ?
C46 C48 H48A 106.7(12) . . ?
C46 C48 H48B 108.5(10) . . ?
H48A C48 H48B 106.6(15) . . ?
C46 C48 H48C 114.3(12) . . ?
H48A C48 H48C 109.7(16) . . ?
H48B C48 H48C 110.7(16) . . ?
C50 C49 C41 111.32(15) . . ?
C50 C49 C51 111.11(14) . . ?
C41 C49 C51 111.83(13) . . ?
C50 C49 H49 109.5(10) . . ?
C41 C49 H49 106.6(10) . . ?
C51 C49 H49 106.2(10) . . ?
C49 C50 H50A 107.8(9) . . ?
C49 C50 H50B 109.7(10) . . ?
H50A C50 H50B 109.0(12) . . ?
C49 C50 H50C 103.8(10) . . ?
H50A C50 H50C 116.5(13) . . ?
H50B C50 H50C 109.8(14) . . ?
C49 C51 H51A 104.7(13) . . ?
C49 C51 H51B 114.7(14) . . ?
H51A C51 H51B 105.2(18) . . ?
C49 C51 H51C 107.5(10) . . ?
H51A C51 H51C 116.3(17) . . ?
H51B C51 H51C 108.7(18) . . ?
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
Cl1 B1 1.7565(14) . ?
N1 C2 1.4037(16) . ?
N1 B1 1.4159(17) . ?
N1 C10 1.4479(15) . ?
N4 C3 1.4052(16) . ?
N4 B1 1.4199(17) . ?
N4 C40 1.4320(15) . ?
C2 C3 1.3408(18) . ?
C2 H2 1.009(14) . ?
C3 H3 0.952(15) . ?
C10 C11 1.3972(18) . ?
C10 C15 1.3992(16) . ?
C11 C12 1.3908(18) . ?
C11 C19 1.5240(17) . ?
C12 C13 1.3728(19) . ?
C12 H12 0.913(15) . ?
C13 C14 1.367(2) . ?
C13 H13 0.927(14) . ?
C14 C15 1.3918(19) . ?
C14 H14 0.935(14) . ?
C15 C16 1.516(2) . ?
C16 C18 1.522(2) . ?
C16 C17 1.527(2) . ?
C16 H16 0.967(14) . ?
C17 H17A 0.98(2) . ?
C17 H17B 0.97(2) . ?
C17 H17C 1.002(19) . ?
C18 H18A 1.016(17) . ?
C18 H18B 0.974(18) . ?
C18 H18C 1.004(18) . ?
C19 C21 1.516(3) . ?
C19 C20 1.521(2) . ?
C19 H19 0.953(14) . ?
C20 H20A 0.93(2) . ?
C20 H20B 1.06(3) . ?
C20 H20C 1.02(3) . ?
C21 H21A 1.010(19) . ?
C21 H21B 0.941(19) . ?
C21 H21C 1.035(18) . ?
C40 C45 1.3976(18) . ?
C40 C41 1.4114(17) . ?
C41 C42 1.3927(19) . ?
C41 C49 1.519(2) . ?
C42 C43 1.375(2) . ?
C42 H42 0.944(13) . ?
C43 C44 1.3776(19) . ?
C43 H43 0.906(15) . ?
C44 C45 1.3920(18) . ?
C44 H44 0.946(14) . ?
C45 C46 1.5199(17) . ?
C46 C47 1.524(2) . ?
C46 C48 1.529(2) . ?
C46 H46 0.885(15) . ?
C47 H47A 0.99(2) . ?
C47 H47B 0.947(19) . ?
C47 H47C 0.933(18) . ?
C48 H48A 1.013(18) . ?
C48 H48B 1.038(18) . ?
C48 H48C 1.01(2) . ?
C49 C50 1.519(3) . ?
C49 C51 1.530(3) . ?
C49 H49 0.995(17) . ?
C50 H50A 1.181(16) . ?
C50 H50B 1.006(17) . ?
C50 H50C 0.977(16) . ?
C51 H51A 0.96(2) . ?
C51 H51B 1.02(2) . ?
C51 H51C 1.25(2) . ?
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
C2 N1 B1 N4 -0.69(14) . . . . ?
C10 N1 B1 N4 -178.74(11) . . . . ?
C2 N1 B1 Cl1 -179.86(11) . . . . ?
C10 N1 B1 Cl1 2.1(2) . . . . ?
C3 N4 B1 N1 0.58(14) . . . . ?
C40 N4 B1 N1 -172.82(12) . . . . ?
C3 N4 B1 Cl1 179.77(11) . . . . ?
C40 N4 B1 Cl1 6.4(2) . . . . ?
B1 N1 C2 C3 0.54(15) . . . . ?
C10 N1 C2 C3 178.76(11) . . . . ?
N1 C2 C3 N4 -0.17(16) . . . . ?
B1 N4 C3 C2 -0.27(15) . . . . ?
C40 N4 C3 C2 174.05(12) . . . . ?
C2 N1 C10 C11 85.20(15) . . . . ?
B1 N1 C10 C11 -97.00(15) . . . . ?
C2 N1 C10 C15 -94.12(14) . . . . ?
B1 N1 C10 C15 83.68(17) . . . . ?
C15 C10 C11 C12 -1.21(18) . . . . ?
N1 C10 C11 C12 179.50(11) . . . . ?
C15 C10 C11 C19 -179.99(12) . . . . ?
N1 C10 C11 C19 0.72(18) . . . . ?
C10 C11 C12 C13 -0.2(2) . . . . ?
C19 C11 C12 C13 178.60(13) . . . . ?
C11 C12 C13 C14 1.0(2) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
C13 C14 C15 C10 -0.9(2) . . . . ?
C13 C14 C15 C16 179.43(13) . . . . ?
C11 C10 C15 C14 1.74(19) . . . . ?
N1 C10 C15 C14 -178.97(11) . . . . ?
C11 C10 C15 C16 -178.59(12) . . . . ?
N1 C10 C15 C16 0.70(18) . . . . ?
C14 C15 C16 C18 -54.19(18) . . . . ?
C10 C15 C16 C18 126.15(14) . . . . ?
C14 C15 C16 C17 70.18(17) . . . . ?
C10 C15 C16 C17 -109.48(15) . . . . ?
C12 C11 C19 C21 -83.53(17) . . . . ?
C10 C11 C19 C21 95.21(17) . . . . ?
C12 C11 C19 C20 41.53(19) . . . . ?
C10 C11 C19 C20 -139.74(15) . . . . ?
C3 N4 C40 C45 101.43(14) . . . . ?
B1 N4 C40 C45 -85.90(17) . . . . ?
C3 N4 C40 C41 -76.97(16) . . . . ?
B1 N4 C40 C41 95.70(16) . . . . ?
C45 C40 C41 C42 -3.41(19) . . . . ?
N4 C40 C41 C42 174.96(12) . . . . ?
C45 C40 C41 C49 176.55(13) . . . . ?
N4 C40 C41 C49 -5.08(18) . . . . ?
C40 C41 C42 C43 1.4(2) . . . . ?
C49 C41 C42 C43 -178.52(13) . . . . ?
C41 C42 C43 C44 1.2(2) . . . . ?
C42 C43 C44 C45 -2.0(2) . . . . ?
C43 C44 C45 C40 0.13(19) . . . . ?
C43 C44 C45 C46 -177.61(13) . . . . ?
C41 C40 C45 C44 2.63(18) . . . . ?
N4 C40 C45 C44 -175.70(11) . . . . ?
C41 C40 C45 C46 -179.64(12) . . . . ?
N4 C40 C45 C46 2.02(18) . . . . ?
C44 C45 C46 C47 86.92(17) . . . . ?
C40 C45 C46 C47 -90.73(16) . . . . ?
C44 C45 C46 C48 -36.87(18) . . . . ?
C40 C45 C46 C48 145.48(13) . . . . ?
C42 C41 C49 C50 54.93(19) . . . . ?
C40 C41 C49 C50 -125.03(15) . . . . ?
C42 C41 C49 C51 -70.01(19) . . . . ?
C40 C41 C49 C51 110.03(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21119897
