#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:28:10 +0300 (Mon, 04 May 2020) $
#$Revision: 251437 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134700.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_4134700
loop_
_publ_author_name
'Winterfeld, Kim A.'
'Lavarda, Giulia'
'Yoshida, Kota'
'Bayerlein, Maximilian J.'
'Kise, Koki'
'Tanaka, Takayuki'
'Osuka, Atsuhiro'
'Guldi, Dirk M.'
'Torres, Tomás'
'Bottari, Giovanni'
_publ_section_title
;
 Synthesis and Optical Features of Axially and Peripherally Substituted
 Subporphyrins. A Paradigmatic Example of Charge Transfer versus Exciplex
 States.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7920
_journal_page_last               7929
_journal_paper_doi               10.1021/jacs.0c01646
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C44 H29 B N8 O, C H2 Cl2'
_chemical_formula_sum            'C45 H31 B Cl2 N8 O'
_chemical_formula_weight         781.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                108.0390(10)
_cell_angle_beta                 115.597(8)
_cell_angle_gamma                93.053(3)
_cell_formula_units_Z            2
_cell_length_a                   12.657(4)
_cell_length_b                   12.750(4)
_cell_length_c                   13.869(5)
_cell_measurement_reflns_used    1282
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      74.7
_cell_measurement_theta_min      25.2
_cell_volume                     1873.0(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25999
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         75.051
_diffrn_reflns_theta_min         3.736
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       Prism
_exptl_crystal_F_000             808
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7325
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1122P)²+0.1560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4960
_reflns_number_total             7325
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01646_si_002.cif
_cod_data_source_block           1121t2_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4134700--4134702.cif.
;
_cod_database_code               4134700
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.78276(19) 0.79302(17) 0.61810(18) 0.0196(5) Uani 1 1 d . . . . .
N2 N 0.73018(18) 0.59662(17) 0.50744(18) 0.0199(5) Uani 1 1 d . . . . .
N3 N 0.91007(19) 0.67257(17) 0.68633(18) 0.0211(5) Uani 1 1 d . . . . .
N4 N 0.0423(2) 0.35813(19) -0.05433(19) 0.0274(5) Uani 1 1 d . . . . .
N5 N 0.4588(2) 0.8999(2) 0.5551(2) 0.0298(6) Uani 1 1 d . . . . .
N6 N 0.2892(2) 0.8661(2) 0.1984(2) 0.0334(6) Uani 1 1 d . . . . .
N7 N 0.5368(2) 0.6257(2) -0.0328(2) 0.0361(6) Uani 1 1 d . . . . .
N8 N 0.7537(2) 0.8665(2) 0.3102(2) 0.0339(6) Uani 1 1 d . . . . .
C1 C 0.8721(2) 0.8874(2) 0.6952(2) 0.0212(6) Uani 1 1 d . . . . .
C2 C 0.8345(2) 0.9772(2) 0.6546(2) 0.0217(6) Uani 1 1 d . . . . .
H1 H 0.8747 1.0545 0.6923 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7307(2) 0.9316(2) 0.5524(2) 0.0215(6) Uani 1 1 d . . . . .
H2 H 0.6871 0.9715 0.5060 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6991(2) 0.8128(2) 0.5274(2) 0.0192(5) Uani 1 1 d . . . . .
C5 C 0.6202(2) 0.7200(2) 0.4242(2) 0.0197(6) Uani 1 1 d . . . . .
C6 C 0.6477(2) 0.6098(2) 0.4116(2) 0.0201(6) Uani 1 1 d . . . . .
C7 C 0.6197(2) 0.5066(2) 0.3169(2) 0.0224(6) Uani 1 1 d . . . . .
H3 H 0.5626 0.4894 0.2388 0.027 Uiso 1 1 calc R U . . .
C8 C 0.6904(2) 0.4372(2) 0.3594(2) 0.0220(6) Uani 1 1 d . . . . .
H4 H 0.6903 0.3632 0.3158 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7644(2) 0.4954(2) 0.4809(2) 0.0217(6) Uani 1 1 d . . . . .
C10 C 0.8719(2) 0.4795(2) 0.5628(2) 0.0223(6) Uani 1 1 d . . . . .
C11 C 0.9513(2) 0.5758(2) 0.6629(2) 0.0229(6) Uani 1 1 d . . . . .
C12 C 1.0775(2) 0.6068(2) 0.7399(2) 0.0246(6) Uani 1 1 d . . . . .
H5 H 1.1311 0.5569 0.7468 0.030 Uiso 1 1 calc R U . . .
C13 C 1.1082(2) 0.7207(2) 0.8020(2) 0.0260(6) Uani 1 1 d . . . . .
H6 H 1.1864 0.7633 0.8593 0.031 Uiso 1 1 calc R U . . .
C14 C 1.0013(2) 0.7640(2) 0.7650(2) 0.0228(6) Uani 1 1 d . . . . .
C15 C 0.9812(2) 0.8753(2) 0.7768(2) 0.0227(6) Uani 1 1 d . . . . .
C16 C 0.9012(2) 0.3668(2) 0.5354(2) 0.0243(6) Uani 1 1 d . . . . .
C17 C 0.8113(3) 0.2709(2) 0.4914(3) 0.0292(7) Uani 1 1 d . . . . .
H7 H 0.7334 0.2797 0.4807 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8335(3) 0.1627(2) 0.4630(3) 0.0347(7) Uani 1 1 d . . . . .
H8 H 0.7711 0.0985 0.4330 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9467(3) 0.1493(2) 0.4786(3) 0.0354(7) Uani 1 1 d . . . . .
H9 H 0.9626 0.0757 0.4598 0.042 Uiso 1 1 calc R U . . .
C20 C 1.0369(3) 0.2432(2) 0.5218(3) 0.0316(7) Uani 1 1 d . . . . .
H10 H 1.1145 0.2335 0.5322 0.038 Uiso 1 1 calc R U . . .
C21 C 1.0152(3) 0.3513(2) 0.5500(2) 0.0263(6) Uani 1 1 d . . . . .
H11 H 1.0779 0.4150 0.5794 0.032 Uiso 1 1 calc R U . . .
C22 C 1.0788(2) 0.9749(2) 0.8659(2) 0.0233(6) Uani 1 1 d . . . . .
C23 C 1.1343(3) 0.9826(2) 0.9809(2) 0.0281(6) Uani 1 1 d . . . . .
H12 H 1.1106 0.9232 1.0000 0.034 Uiso 1 1 calc R U . . .
C24 C 1.2232(3) 1.0760(2) 1.0668(3) 0.0333(7) Uani 1 1 d . . . . .
H13 H 1.2602 1.0804 1.1443 0.040 Uiso 1 1 calc R U . . .
C25 C 1.2577(3) 1.1629(2) 1.0390(2) 0.0313(7) Uani 1 1 d . . . . .
H14 H 1.3176 1.2277 1.0976 0.038 Uiso 1 1 calc R U . . .
C26 C 1.2042(2) 1.1547(2) 0.9249(2) 0.0268(6) Uani 1 1 d . . . . .
H15 H 1.2286 1.2138 0.9059 0.032 Uiso 1 1 calc R U . . .
C27 C 1.1165(2) 1.0619(2) 0.8395(2) 0.0246(6) Uani 1 1 d . . . . .
H16 H 1.0813 1.0571 0.7619 0.029 Uiso 1 1 calc R U . . .
C28 C 0.5198(2) 0.7391(2) 0.3333(2) 0.0201(6) Uani 1 1 d . . . . .
C29 C 0.4834(2) 0.6784(2) 0.2083(2) 0.0215(6) Uani 1 1 d . . . . .
C30 C 0.3686(2) 0.5988(2) 0.1384(2) 0.0216(6) Uani 1 1 d . . . . .
C31 C 0.3008(2) 0.5684(2) 0.0185(2) 0.0270(6) Uani 1 1 d . . . . .
H17 H 0.3296 0.6031 -0.0196 0.032 Uiso 1 1 calc R U . . .
C32 C 0.1939(3) 0.4899(2) -0.0446(2) 0.0277(6) Uani 1 1 d . . . . .
H18 H 0.1504 0.4715 -0.1253 0.033 Uiso 1 1 calc R U . . .
C33 C 0.1475(2) 0.4358(2) 0.0084(2) 0.0238(6) Uani 1 1 d . . . . .
C34 C 0.2157(2) 0.4662(2) 0.1289(2) 0.0246(6) Uani 1 1 d . . . . .
H19 H 0.1879 0.4308 0.1671 0.030 Uiso 1 1 calc R U . . .
C35 C 0.3210(2) 0.5458(2) 0.1911(2) 0.0228(6) Uani 1 1 d . . . . .
H20 H 0.3634 0.5660 0.2721 0.027 Uiso 1 1 calc R U . . .
C36 C -0.0023(3) 0.3016(3) 0.0019(3) 0.0331(7) Uani 1 1 d . . . . .
H21 H 0.0541 0.2569 0.0343 0.050 Uiso 1 1 calc R U . . .
H22 H -0.0809 0.2516 -0.0546 0.050 Uiso 1 1 calc R U . . .
H23 H -0.0099 0.3582 0.0636 0.050 Uiso 1 1 calc R U . . .
C37 C -0.0270(3) 0.3270(2) -0.1788(2) 0.0313(7) Uani 1 1 d . . . . .
H24 H -0.0451 0.3948 -0.1961 0.047 Uiso 1 1 calc R U . . .
H25 H -0.1021 0.2734 -0.2081 0.047 Uiso 1 1 calc R U . . .
H26 H 0.0198 0.2917 -0.2157 0.047 Uiso 1 1 calc R U . . .
C38 C 0.4527(2) 0.8145(2) 0.3572(2) 0.0216(6) Uani 1 1 d . . . . .
C39 C 0.4605(2) 0.8629(2) 0.4690(2) 0.0229(6) Uani 1 1 d . . . . .
C40 C 0.3614(2) 0.8424(2) 0.2676(2) 0.0249(6) Uani 1 1 d . . . . .
C41 C 0.5615(2) 0.7093(2) 0.1721(2) 0.0237(6) Uani 1 1 d . . . . .
C42 C 0.5454(2) 0.6609(2) 0.0571(2) 0.0270(6) Uani 1 1 d . . . . .
C43 C 0.6682(3) 0.7970(2) 0.2502(2) 0.0246(6) Uani 1 1 d . . . . .
O1 O 0.72289(16) 0.65864(15) 0.69280(15) 0.0243(4) Uani 1 1 d . . . . .
C44 C 0.6003(2) 0.6630(3) 0.6518(2) 0.0307(7) Uani 1 1 d . . . . .
H27 H 0.5911 0.7395 0.6544 0.046 Uiso 1 1 calc R U . . .
H28 H 0.5711 0.6434 0.7002 0.046 Uiso 1 1 calc R U . . .
H29 H 0.5538 0.6092 0.5723 0.046 Uiso 1 1 calc R U . . .
B1 B 0.7804(3) 0.6791(2) 0.6297(3) 0.0214(6) Uani 1 1 d . . . . .
C45 C 0.4331(15) 0.8572(11) -0.2028(13) 0.194(4) Uani 0.609(3) 1 d D U P A 1
H30 H 0.3546 0.8245 -0.2733 0.232 Uiso 0.609(3) 1 calc R U P A 1
H31 H 0.4920 0.8173 -0.2191 0.232 Uiso 0.609(3) 1 calc R U P A 1
Cl1 Cl 0.42193(14) 0.82649(13) -0.10679(16) 0.0611(6) Uani 0.609(3) 1 d D U P A
1
Cl2 Cl 0.4733(2) 0.9941(2) -0.1838(2) 0.0895(9) Uani 0.609(3) 1 d D U P A 1
Cl4 Cl 0.3779(6) 0.9449(6) -0.1456(6) 0.165(2) Uani 0.391(3) 1 d D U P A 2
C46 C 0.443(3) 0.8570(18) -0.0815(14) 0.187(5) Uani 0.391(3) 1 d D U P A 2
H32 H 0.5198 0.8494 -0.0838 0.225 Uiso 0.391(3) 1 calc R U P A 2
H33 H 0.3898 0.7813 -0.1183 0.225 Uiso 0.391(3) 1 calc R U P A 2
Cl3 Cl 0.4676(8) 0.9211(8) 0.0540(9) 0.234(4) Uani 0.391(3) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C4 N1 C1 112.0(2) . . ?
C4 N1 B1 123.8(2) . . ?
C1 N1 B1 124.2(2) . . ?
C6 N2 C9 111.5(2) . . ?
C6 N2 B1 126.3(2) . . ?
C9 N2 B1 122.2(2) . . ?
C14 N3 C11 111.9(2) . . ?
C14 N3 B1 123.7(2) . . ?
C11 N3 B1 124.3(2) . . ?
C33 N4 C36 120.0(2) . . ?
C33 N4 C37 121.3(2) . . ?
C36 N4 C37 118.7(2) . . ?
N1 C1 C15 119.2(2) . . ?
N1 C1 C2 105.4(2) . . ?
C15 C1 C2 134.2(2) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 H1 125.9 . . ?
C1 C2 H1 125.9 . . ?
C2 C3 C4 108.0(2) . . ?
C2 C3 H2 126.0 . . ?
C4 C3 H2 126.0 . . ?
N1 C4 C5 119.7(2) . . ?
N1 C4 C3 106.1(2) . . ?
C5 C4 C3 132.6(2) . . ?
C4 C5 C6 118.0(2) . . ?
C4 C5 C28 120.0(2) . . ?
C6 C5 C28 121.9(2) . . ?
N2 C6 C7 106.6(2) . . ?
N2 C6 C5 117.3(2) . . ?
C7 C6 C5 135.7(2) . . ?
C8 C7 C6 107.6(2) . . ?
C8 C7 H3 126.2 . . ?
C6 C7 H3 126.2 . . ?
C7 C8 C9 108.4(2) . . ?
C7 C8 H4 125.8 . . ?
C9 C8 H4 125.8 . . ?
N2 C9 C10 119.6(2) . . ?
N2 C9 C8 105.7(2) . . ?
C10 C9 C8 133.0(2) . . ?
C9 C10 C11 118.3(2) . . ?
C9 C10 C16 118.2(2) . . ?
C11 C10 C16 123.2(2) . . ?
N3 C11 C12 105.5(2) . . ?
N3 C11 C10 118.3(2) . . ?
C12 C11 C10 135.1(2) . . ?
C13 C12 C11 108.6(2) . . ?
C13 C12 H5 125.7 . . ?
C11 C12 H5 125.7 . . ?
C12 C13 C14 107.8(2) . . ?
C12 C13 H6 126.1 . . ?
C14 C13 H6 126.1 . . ?
N3 C14 C15 119.8(2) . . ?
N3 C14 C13 105.9(2) . . ?
C15 C14 C13 132.8(2) . . ?
C1 C15 C14 118.3(2) . . ?
C1 C15 C22 121.6(2) . . ?
C14 C15 C22 119.8(2) . . ?
C17 C16 C21 118.1(2) . . ?
C17 C16 C10 118.9(2) . . ?
C21 C16 C10 123.0(3) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H7 119.3 . . ?
C16 C17 H7 119.3 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H8 120.2 . . ?
C17 C18 H8 120.2 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H9 120.0 . . ?
C20 C19 H9 120.0 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H10 119.6 . . ?
C21 C20 H10 119.6 . . ?
C20 C21 C16 120.3(3) . . ?
C20 C21 H11 119.9 . . ?
C16 C21 H11 119.9 . . ?
C27 C22 C23 118.6(3) . . ?
C27 C22 C15 122.2(2) . . ?
C23 C22 C15 119.2(3) . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H12 119.6 . . ?
C22 C23 H12 119.6 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H13 120.1 . . ?
C25 C24 H13 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H14 120.2 . . ?
C26 C25 H14 120.2 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H15 119.6 . . ?
C25 C26 H15 119.6 . . ?
C26 C27 C22 120.5(3) . . ?
C26 C27 H16 119.8 . . ?
C22 C27 H16 119.8 . . ?
C38 C28 C5 121.5(2) . . ?
C38 C28 C29 116.2(2) . . ?
C5 C28 C29 122.3(2) . . ?
C41 C29 C30 127.3(2) . . ?
C41 C29 C28 115.6(2) . . ?
C30 C29 C28 117.1(2) . . ?
C31 C30 C35 116.9(2) . . ?
C31 C30 C29 123.7(3) . . ?
C35 C30 C29 119.3(2) . . ?
C32 C31 C30 121.6(3) . . ?
C32 C31 H17 119.2 . . ?
C30 C31 H17 119.2 . . ?
C31 C32 C33 121.2(3) . . ?
C31 C32 H18 119.4 . . ?
C33 C32 H18 119.4 . . ?
N4 C33 C34 121.8(3) . . ?
N4 C33 C32 121.0(2) . . ?
C34 C33 C32 117.2(2) . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H19 119.5 . . ?
C33 C34 H19 119.5 . . ?
C34 C35 C30 122.0(2) . . ?
C34 C35 H20 119.0 . . ?
C30 C35 H20 119.0 . . ?
N4 C36 H21 109.5 . . ?
N4 C36 H22 109.5 . . ?
H21 C36 H22 109.5 . . ?
N4 C36 H23 109.5 . . ?
H21 C36 H23 109.5 . . ?
H22 C36 H23 109.5 . . ?
N4 C37 H24 109.5 . . ?
N4 C37 H25 109.5 . . ?
H24 C37 H25 109.5 . . ?
N4 C37 H26 109.5 . . ?
H24 C37 H26 109.5 . . ?
H25 C37 H26 109.5 . . ?
C28 C38 C39 123.1(2) . . ?
C28 C38 C40 121.3(2) . . ?
C39 C38 C40 115.4(2) . . ?
N5 C39 C38 175.6(3) . . ?
N6 C40 C38 178.7(3) . . ?
C29 C41 C42 124.8(2) . . ?
C29 C41 C43 120.8(2) . . ?
C42 C41 C43 114.3(2) . . ?
N7 C42 C41 177.1(3) . . ?
N8 C43 C41 178.3(3) . . ?
C44 O1 B1 117.9(2) . . ?
O1 C44 H27 109.5 . . ?
O1 C44 H28 109.5 . . ?
H27 C44 H28 109.5 . . ?
O1 C44 H29 109.5 . . ?
H27 C44 H29 109.5 . . ?
H28 C44 H29 109.5 . . ?
O1 B1 N3 110.6(2) . . ?
O1 B1 N2 116.0(2) . . ?
N3 B1 N2 104.5(2) . . ?
O1 B1 N1 116.3(2) . . ?
N3 B1 N1 104.7(2) . . ?
N2 B1 N1 103.6(2) . . ?
Cl1 C45 Cl2 120.6(9) . . ?
Cl1 C45 H30 107.2 . . ?
Cl2 C45 H30 107.2 . . ?
Cl1 C45 H31 107.2 . . ?
Cl2 C45 H31 107.2 . . ?
H30 C45 H31 106.8 . . ?
C46 Cl4 Cl3 95.7(12) . 2_675 ?
Cl4 C46 Cl3 102.9(8) . . ?
Cl4 C46 H32 111.2 . . ?
Cl3 C46 H32 111.2 . . ?
Cl4 C46 H33 111.2 . . ?
Cl3 C46 H33 111.2 . . ?
H32 C46 H33 109.1 . . ?
C46 Cl3 Cl4 109.7(14) . 2_675 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.357(3) . ?
N1 C1 1.373(3) . ?
N1 B1 1.511(4) . ?
N2 C6 1.357(3) . ?
N2 C9 1.376(3) . ?
N2 B1 1.509(4) . ?
N3 C14 1.365(3) . ?
N3 C11 1.367(3) . ?
N3 B1 1.503(4) . ?
N4 C33 1.354(3) . ?
N4 C36 1.460(4) . ?
N4 C37 1.462(4) . ?
N5 C39 1.150(4) . ?
N6 C40 1.139(3) . ?
N7 C42 1.141(4) . ?
N8 C43 1.145(4) . ?
C1 C15 1.411(4) . ?
C1 C2 1.441(4) . ?
C2 C3 1.369(4) . ?
C2 H1 0.9500 . ?
C3 C4 1.436(4) . ?
C3 H2 0.9500 . ?
C4 C5 1.427(3) . ?
C5 C6 1.441(3) . ?
C5 C28 1.451(3) . ?
C6 C7 1.436(3) . ?
C7 C8 1.372(4) . ?
C7 H3 0.9500 . ?
C8 C9 1.433(4) . ?
C8 H4 0.9500 . ?
C9 C10 1.421(4) . ?
C10 C11 1.432(4) . ?
C10 C16 1.479(3) . ?
C11 C12 1.431(4) . ?
C12 C13 1.370(4) . ?
C12 H5 0.9500 . ?
C13 C14 1.434(4) . ?
C13 H6 0.9500 . ?
C14 C15 1.427(4) . ?
C15 C22 1.486(4) . ?
C16 C17 1.398(4) . ?
C16 C21 1.402(4) . ?
C17 C18 1.391(4) . ?
C17 H7 0.9500 . ?
C18 C19 1.382(4) . ?
C18 H8 0.9500 . ?
C19 C20 1.383(4) . ?
C19 H9 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H10 0.9500 . ?
C21 H11 0.9500 . ?
C22 C27 1.392(4) . ?
C22 C23 1.405(4) . ?
C23 C24 1.386(4) . ?
C23 H12 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H13 0.9500 . ?
C25 C26 1.392(4) . ?
C25 H14 0.9500 . ?
C26 C27 1.376(4) . ?
C26 H15 0.9500 . ?
C27 H16 0.9500 . ?
C28 C38 1.374(4) . ?
C28 C29 1.503(4) . ?
C29 C41 1.376(4) . ?
C29 C30 1.448(4) . ?
C30 C31 1.408(4) . ?
C30 C35 1.413(4) . ?
C31 C32 1.374(4) . ?
C31 H17 0.9500 . ?
C32 C33 1.416(4) . ?
C32 H18 0.9500 . ?
C33 C34 1.416(4) . ?
C34 C35 1.368(4) . ?
C34 H19 0.9500 . ?
C35 H20 0.9500 . ?
C36 H21 0.9800 . ?
C36 H22 0.9800 . ?
C36 H23 0.9800 . ?
C37 H24 0.9800 . ?
C37 H25 0.9800 . ?
C37 H26 0.9800 . ?
C38 C39 1.437(4) . ?
C38 C40 1.443(4) . ?
C41 C42 1.435(4) . ?
C41 C43 1.441(4) . ?
O1 C44 1.414(3) . ?
O1 B1 1.426(4) . ?
C44 H27 0.9800 . ?
C44 H28 0.9800 . ?
C44 H29 0.9800 . ?
C45 Cl1 1.558(14) . ?
C45 Cl2 1.697(12) . ?
C45 H30 0.9900 . ?
C45 H31 0.9900 . ?
Cl4 C46 1.678(10) . ?
Cl4 Cl3 2.124(11) 2_675 ?
C46 Cl3 1.678(10) . ?
C46 H32 0.9900 . ?
C46 H33 0.9900 . ?
Cl3 Cl4 2.124(11) 2_675 ?
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
C4 N1 C1 C15 -163.0(2) . . . . ?
B1 N1 C1 C15 14.4(4) . . . . ?
C4 N1 C1 C2 6.1(3) . . . . ?
B1 N1 C1 C2 -176.5(2) . . . . ?
N1 C1 C2 C3 -4.3(3) . . . . ?
C15 C1 C2 C3 162.3(3) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C1 N1 C4 C5 161.9(2) . . . . ?
B1 N1 C4 C5 -15.5(4) . . . . ?
C1 N1 C4 C3 -5.4(3) . . . . ?
B1 N1 C4 C3 177.2(2) . . . . ?
C2 C3 C4 N1 2.4(3) . . . . ?
C2 C3 C4 C5 -162.6(3) . . . . ?
N1 C4 C5 C6 -12.2(4) . . . . ?
C3 C4 C5 C6 151.1(3) . . . . ?
N1 C4 C5 C28 171.1(2) . . . . ?
C3 C4 C5 C28 -25.6(4) . . . . ?
C9 N2 C6 C7 4.4(3) . . . . ?
B1 N2 C6 C7 -175.1(2) . . . . ?
C9 N2 C6 C5 -169.0(2) . . . . ?
B1 N2 C6 C5 11.5(4) . . . . ?
C4 C5 C6 N2 14.2(4) . . . . ?
C28 C5 C6 N2 -169.2(2) . . . . ?
C4 C5 C6 C7 -156.7(3) . . . . ?
C28 C5 C6 C7 19.9(5) . . . . ?
N2 C6 C7 C8 -2.3(3) . . . . ?
C5 C6 C7 C8 169.2(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C6 N2 C9 C10 162.4(2) . . . . ?
B1 N2 C9 C10 -18.1(4) . . . . ?
C6 N2 C9 C8 -4.6(3) . . . . ?
B1 N2 C9 C8 174.9(2) . . . . ?
C7 C8 C9 N2 3.0(3) . . . . ?
C7 C8 C9 C10 -161.5(3) . . . . ?
N2 C9 C10 C11 -10.2(4) . . . . ?
C8 C9 C10 C11 152.6(3) . . . . ?
N2 C9 C10 C16 175.2(2) . . . . ?
C8 C9 C10 C16 -22.0(5) . . . . ?
C14 N3 C11 C12 5.0(3) . . . . ?
B1 N3 C11 C12 -176.9(2) . . . . ?
C14 N3 C11 C10 -164.7(2) . . . . ?
B1 N3 C11 C10 13.4(4) . . . . ?
C9 C10 C11 N3 12.6(4) . . . . ?
C16 C10 C11 N3 -173.1(2) . . . . ?
C9 C10 C11 C12 -153.3(3) . . . . ?
C16 C10 C11 C12 21.0(5) . . . . ?
N3 C11 C12 C13 -2.9(3) . . . . ?
C10 C11 C12 C13 164.2(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C11 N3 C14 C15 162.7(2) . . . . ?
B1 N3 C14 C15 -15.4(4) . . . . ?
C11 N3 C14 C13 -5.1(3) . . . . ?
B1 N3 C14 C13 176.8(2) . . . . ?
C12 C13 C14 N3 3.0(3) . . . . ?
C12 C13 C14 C15 -162.4(3) . . . . ?
N1 C1 C15 C14 9.3(4) . . . . ?
C2 C1 C15 C14 -156.0(3) . . . . ?
N1 C1 C15 C22 -177.0(2) . . . . ?
C2 C1 C15 C22 17.7(5) . . . . ?
N3 C14 C15 C1 -8.8(4) . . . . ?
C13 C14 C15 C1 155.0(3) . . . . ?
N3 C14 C15 C22 177.4(2) . . . . ?
C13 C14 C15 C22 -18.8(5) . . . . ?
C9 C10 C16 C17 -46.1(4) . . . . ?
C11 C10 C16 C17 139.6(3) . . . . ?
C9 C10 C16 C21 133.1(3) . . . . ?
C11 C10 C16 C21 -41.2(4) . . . . ?
C21 C16 C17 C18 0.1(4) . . . . ?
C10 C16 C17 C18 179.3(3) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C19 C20 C21 C16 0.2(4) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
C10 C16 C21 C20 -179.5(3) . . . . ?
C1 C15 C22 C27 -46.6(4) . . . . ?
C14 C15 C22 C27 127.0(3) . . . . ?
C1 C15 C22 C23 132.6(3) . . . . ?
C14 C15 C22 C23 -53.8(4) . . . . ?
C27 C22 C23 C24 1.2(4) . . . . ?
C15 C22 C23 C24 -178.0(3) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C25 C26 C27 C22 0.6(4) . . . . ?
C23 C22 C27 C26 -1.6(4) . . . . ?
C15 C22 C27 C26 177.7(2) . . . . ?
C4 C5 C28 C38 -39.7(4) . . . . ?
C6 C5 C28 C38 143.7(3) . . . . ?
C4 C5 C28 C29 140.0(3) . . . . ?
C6 C5 C28 C29 -36.5(4) . . . . ?
C38 C28 C29 C41 109.7(3) . . . . ?
C5 C28 C29 C41 -70.1(3) . . . . ?
C38 C28 C29 C30 -67.4(3) . . . . ?
C5 C28 C29 C30 112.8(3) . . . . ?
C41 C29 C30 C31 -21.9(4) . . . . ?
C28 C29 C30 C31 154.8(2) . . . . ?
C41 C29 C30 C35 156.8(3) . . . . ?
C28 C29 C30 C35 -26.5(3) . . . . ?
C35 C30 C31 C32 -0.7(4) . . . . ?
C29 C30 C31 C32 178.0(2) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C36 N4 C33 C34 -1.2(4) . . . . ?
C37 N4 C33 C34 -179.7(2) . . . . ?
C36 N4 C33 C32 178.5(2) . . . . ?
C37 N4 C33 C32 0.1(4) . . . . ?
C31 C32 C33 N4 -179.8(3) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
N4 C33 C34 C35 -179.2(2) . . . . ?
C32 C33 C34 C35 1.0(4) . . . . ?
C33 C34 C35 C30 -1.9(4) . . . . ?
C31 C30 C35 C34 1.8(4) . . . . ?
C29 C30 C35 C34 -177.0(2) . . . . ?
C5 C28 C38 C39 -12.4(4) . . . . ?
C29 C28 C38 C39 167.8(2) . . . . ?
C5 C28 C38 C40 173.1(2) . . . . ?
C29 C28 C38 C40 -6.6(4) . . . . ?
C30 C29 C41 C42 -4.4(4) . . . . ?
C28 C29 C41 C42 178.9(2) . . . . ?
C30 C29 C41 C43 174.7(2) . . . . ?
C28 C29 C41 C43 -2.0(3) . . . . ?
C44 O1 B1 N3 179.3(2) . . . . ?
C44 O1 B1 N2 -62.0(3) . . . . ?
C44 O1 B1 N1 60.0(3) . . . . ?
C14 N3 B1 O1 -92.6(3) . . . . ?
C11 N3 B1 O1 89.6(3) . . . . ?
C14 N3 B1 N2 141.9(2) . . . . ?
C11 N3 B1 N2 -35.9(3) . . . . ?
C14 N3 B1 N1 33.4(3) . . . . ?
C11 N3 B1 N1 -144.5(2) . . . . ?
C6 N2 B1 O1 95.3(3) . . . . ?
C9 N2 B1 O1 -84.1(3) . . . . ?
C6 N2 B1 N3 -142.7(2) . . . . ?
C9 N2 B1 N3 37.9(3) . . . . ?
C6 N2 B1 N1 -33.3(3) . . . . ?
C9 N2 B1 N1 147.3(2) . . . . ?
C4 N1 B1 O1 -93.6(3) . . . . ?
C1 N1 B1 O1 89.3(3) . . . . ?
C4 N1 B1 N3 144.1(2) . . . . ?
C1 N1 B1 N3 -33.0(3) . . . . ?
C4 N1 B1 N2 34.8(3) . . . . ?
C1 N1 B1 N2 -142.3(2) . . . . ?
Cl3 Cl4 C46 Cl3 68.3(17) 2_675 . . . ?
Cl4 C46 Cl3 Cl4 -79.0(17) . . . 2_675 ?
