#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:31:39 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268683 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/29/7242989.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_7242989
loop_
_publ_author_name
'García-González, Ma. Carmen'
'Navarro-Huerta, Armando'
'Rodríguez-Muñoz, Fanny Chantal'
'Vera-Alvízar, Estefanía Guadalupe'
'Vera Ramírez, Marco A.'
'Rodríguez-Hernández, Joelis'
'Rodríguez, Mario'
'Rodríguez-Molina, Braulio'
_publ_section_title
;
 The design of dihalogenated TPE monoboronate complexes as
 mechanofluorochromic crystals
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5908
_journal_page_last               5917
_journal_paper_doi               10.1039/D1CE00442E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C45 H32 B I2 N O'
_chemical_formula_sum            'C45 H32 B I2 N O'
_chemical_formula_weight         867.32
_chemical_melting_point          512.0(10)
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-21
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-02 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                99.378(10)
_cell_angle_beta                 91.705(10)
_cell_angle_gamma                91.595(10)
_cell_formula_units_Z            2
_cell_length_a                   10.864(4)
_cell_length_b                   12.004(4)
_cell_length_c                   14.739(5)
_cell_measurement_reflns_used    9333
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      2.30
_cell_volume                     1894.6(11)
_computing_cell_refinement       'APEX3 v2018.1-0(Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.1-0(Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2014)'
_computing_molecular_graphics    'SHELXLe (HÃ1/4bschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 Venture κ geometry diffractometer 208039-1'
_diffrn_measurement_method       'φ and ω-scans'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47545
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         2.303
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.067
_refine_diff_density_max         1.625
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         10586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0722P)²+1.0002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5813
_reflns_number_total             10586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00442e2.cif
_cod_data_source_block           4c-MCGG-BRM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '511-513' was changed to
'512.0(10)' -- the average value was taken and precision was
estimated.

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

 Adding full bibliography for 7242988--7242992.cif.
;
_cod_original_cell_volume        1894.5(12)
_cod_database_code               7242989
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.895
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
I1 I 0.71195(3) 0.39780(3) 0.91355(2) 0.06714(14) Uani 1 1 d . . . . .
I2 I 0.47214(4) 0.84726(3) 0.95403(3) 0.08684(16) Uani 1 1 d . . . . .
O1 O 0.5529(3) 0.3747(2) 0.7258(2) 0.0506(7) Uani 1 1 d . . . . .
B2 B 0.4730(4) 0.3152(4) 0.6461(3) 0.0452(10) Uani 1 1 d . . . . .
N3 N 0.3953(3) 0.4169(3) 0.6089(2) 0.0390(7) Uani 1 1 d . . . . .
C4 C 0.3908(3) 0.5165(3) 0.6562(3) 0.0430(9) Uani 1 1 d . . . . .
H4 H 0.341581 0.570291 0.632875 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4403(4) 0.6588(3) 0.7919(3) 0.0511(10) Uani 1 1 d . . . . .
H5 H 0.388911 0.710508 0.767780 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5012(4) 0.6886(3) 0.8766(3) 0.0547(11) Uani 1 1 d . . . . .
C7 C 0.5768(4) 0.6149(4) 0.9105(3) 0.0555(11) Uani 1 1 d . . . . .
H7 H 0.617561 0.636732 0.968845 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5949(4) 0.5088(4) 0.8608(3) 0.0486(10) Uani 1 1 d . . . . .
C9 C 0.5341(3) 0.4738(3) 0.7748(3) 0.0424(9) Uani 1 1 d . . . . .
C10 C 0.4564(3) 0.5502(3) 0.7424(3) 0.0429(9) Uani 1 1 d . . . . .
C11 C 0.3178(3) 0.3942(3) 0.5263(3) 0.0380(8) Uani 1 1 d . . . . .
C12 C 0.1929(3) 0.4113(3) 0.5322(3) 0.0428(9) Uani 1 1 d . . . . .
H12 H 0.158485 0.437232 0.590012 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1184(3) 0.3903(3) 0.4530(3) 0.0459(9) Uani 1 1 d . . . . .
H13 H 0.032707 0.403065 0.457191 0.055 Uiso 1 1 calc R U . . .
C14 C 0.1657(3) 0.3510(3) 0.3680(3) 0.0411(8) Uani 1 1 d . . . . .
C15 C 0.2920(3) 0.3354(3) 0.3641(3) 0.0417(9) Uani 1 1 d . . . . .
H15 H 0.326738 0.309468 0.306405 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3685(3) 0.3567(3) 0.4423(3) 0.0431(9) Uani 1 1 d . . . . .
H16 H 0.454540 0.345691 0.438296 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0879(3) 0.3310(4) 0.2817(3) 0.0446(9) Uani 1 1 d . . . . .
C18 C 0.0893(4) 0.2314(3) 0.2243(3) 0.0452(9) Uani 1 1 d . . . . .
C19 C 0.0181(4) 0.4291(3) 0.2626(3) 0.0445(9) Uani 1 1 d . . . . .
C20 C 0.0695(4) 0.5381(4) 0.2854(3) 0.0571(11) Uani 1 1 d . . . . .
H20 H 0.149127 0.548635 0.314501 0.069 Uiso 1 1 calc R U . . .
C21 C 0.0081(5) 0.6308(4) 0.2669(4) 0.0695(13) Uani 1 1 d . . . . .
H21 H 0.045328 0.704102 0.283563 0.083 Uiso 1 1 calc R U . . .
C22 C -0.1061(5) 0.6180(5) 0.2248(3) 0.0686(14) Uani 1 1 d . . . . .
H22 H -0.148559 0.681771 0.211354 0.082 Uiso 1 1 calc R U . . .
C23 C -0.1586(4) 0.5118(5) 0.2023(3) 0.0636(13) Uani 1 1 d . . . . .
H23 H -0.237930 0.502515 0.172734 0.076 Uiso 1 1 calc R U . . .
C24 C -0.1000(4) 0.4188(4) 0.2213(3) 0.0532(10) Uani 1 1 d . . . . .
H24 H -0.139861 0.346416 0.206277 0.064 Uiso 1 1 calc R U . . .
C25 C 0.0384(4) 0.2173(3) 0.1277(3) 0.0478(10) Uani 1 1 d . . . . .
C26 C 0.0747(5) 0.2904(5) 0.0694(3) 0.0696(13) Uani 1 1 d . . . . .
H26 H 0.133339 0.349771 0.090891 0.084 Uiso 1 1 calc R U . . .
C27 C 0.0280(7) 0.2787(7) -0.0180(4) 0.098(2) Uani 1 1 d . . . . .
H27 H 0.052516 0.331495 -0.056088 0.117 Uiso 1 1 calc R U . . .
C28 C -0.0531(7) 0.1931(7) -0.0522(4) 0.099(2) Uani 1 1 d . . . . .
H28 H -0.082587 0.183857 -0.114405 0.119 Uiso 1 1 calc R U . . .
C29 C -0.0914(6) 0.1211(6) 0.0037(5) 0.097(2) Uani 1 1 d . . . . .
H29 H -0.150781 0.062834 -0.018999 0.116 Uiso 1 1 calc R U . . .
C30 C -0.0455(5) 0.1307(4) 0.0937(4) 0.0711(14) Uani 1 1 d . . . . .
H30 H -0.071534 0.078270 0.131603 0.085 Uiso 1 1 calc R U . . .
C31 C 0.1479(4) 0.1302(4) 0.2512(3) 0.0532(11) Uani 1 1 d . . . . .
C32 C 0.2362(5) 0.0749(4) 0.1971(4) 0.0718(14) Uani 1 1 d . . . . .
H32 H 0.257426 0.100974 0.141876 0.086 Uiso 1 1 calc R U . . .
C33 C 0.2946(7) -0.0178(6) 0.2213(5) 0.099(2) Uani 1 1 d . . . . .
H33 H 0.356414 -0.054201 0.184083 0.119 Uiso 1 1 calc R U . . .
C34 C 0.2614(8) -0.0551(6) 0.2993(7) 0.114(3) Uani 1 1 d . . . . .
H34 H 0.299619 -0.119533 0.315822 0.136 Uiso 1 1 calc R U . . .
C35 C 0.1747(7) -0.0029(6) 0.3548(5) 0.102(2) Uani 1 1 d . . . . .
H35 H 0.154206 -0.030089 0.409699 0.122 Uiso 1 1 calc R U . . .
C36 C 0.1162(5) 0.0907(4) 0.3307(4) 0.0746(14) Uani 1 1 d . . . . .
H36 H 0.054991 0.126924 0.368639 0.089 Uiso 1 1 calc R U . . .
C37 C 0.3746(4) 0.2308(3) 0.6811(3) 0.0489(10) Uani 1 1 d . . . . .
C38 C 0.2747(4) 0.1784(4) 0.6255(3) 0.0550(11) Uani 1 1 d . . . . .
H38 H 0.265561 0.192082 0.564026 0.066 Uiso 1 1 calc R U . . .
C39 C 0.1905(5) 0.1083(4) 0.6573(4) 0.0692(14) Uani 1 1 d . . . . .
H39 H 0.122899 0.076110 0.618532 0.083 Uiso 1 1 calc R U . . .
C40 C 0.2036(6) 0.0846(5) 0.7448(5) 0.0831(17) Uani 1 1 d . . . . .
H40 H 0.145489 0.035534 0.766584 0.100 Uiso 1 1 calc R U . . .
C41 C 0.3004(7) 0.1317(6) 0.8006(5) 0.0921(19) Uani 1 1 d . . . . .
H41 H 0.309813 0.114860 0.861127 0.111 Uiso 1 1 calc R U . . .
C42 C 0.3846(5) 0.2038(4) 0.7694(4) 0.0685(13) Uani 1 1 d . . . . .
H42 H 0.451152 0.235976 0.809225 0.082 Uiso 1 1 calc R U . . .
C43 C 0.5629(3) 0.2620(3) 0.5667(3) 0.0452(9) Uani 1 1 d . . . . .
C44 C 0.6701(4) 0.3210(4) 0.5509(4) 0.0578(12) Uani 1 1 d . . . . .
H44 H 0.690885 0.390990 0.589263 0.069 Uiso 1 1 calc R U . . .
C45 C 0.7471(5) 0.2807(5) 0.4811(5) 0.0773(16) Uani 1 1 d . . . . .
H45 H 0.820192 0.322904 0.473080 0.093 Uiso 1 1 calc R U . . .
C46 C 0.7205(5) 0.1816(4) 0.4234(4) 0.0785(16) Uani 1 1 d . . . . .
H46 H 0.773349 0.155183 0.374842 0.094 Uiso 1 1 calc R U . . .
C47 C 0.6159(5) 0.1211(4) 0.4369(4) 0.0737(15) Uani 1 1 d . . . . .
H47 H 0.595633 0.051928 0.397238 0.088 Uiso 1 1 calc R U . . .
C48 C 0.5382(4) 0.1604(4) 0.5088(3) 0.0590(12) Uani 1 1 d . . . . .
H48 H 0.467069 0.116275 0.518031 0.071 Uiso 1 1 calc R U . . .
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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C9 O1 B2 126.4(3) . . ?
O1 B2 C37 110.3(4) . . ?
O1 B2 C43 107.5(3) . . ?
C37 B2 C43 117.3(3) . . ?
O1 B2 N3 104.9(3) . . ?
C37 B2 N3 107.5(3) . . ?
C43 B2 N3 108.6(3) . . ?
C4 N3 C11 116.4(3) . . ?
C4 N3 B2 122.1(3) . . ?
C11 N3 B2 121.2(3) . . ?
N3 C4 C10 123.2(4) . . ?
N3 C4 H4 118.4 . . ?
C10 C4 H4 118.4 . . ?
C6 C5 C10 118.4(4) . . ?
C6 C5 H5 120.8 . . ?
C10 C5 H5 120.8 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 I2 120.2(3) . . ?
C5 C6 I2 118.9(4) . . ?
C6 C7 C8 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 I1 120.2(3) . . ?
C9 C8 I1 119.2(3) . . ?
O1 C9 C10 121.3(3) . . ?
O1 C9 C8 121.3(4) . . ?
C10 C9 C8 117.3(4) . . ?
C9 C10 C5 122.0(4) . . ?
C9 C10 C4 118.9(3) . . ?
C5 C10 C4 119.1(4) . . ?
C12 C11 C16 120.6(3) . . ?
C12 C11 N3 119.2(3) . . ?
C16 C11 N3 120.2(3) . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 121.6(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 117.7(3) . . ?
C13 C14 C17 122.5(3) . . ?
C15 C14 C17 119.8(3) . . ?
C16 C15 C14 121.7(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C11 C16 C15 119.1(3) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C18 C17 C19 124.1(4) . . ?
C18 C17 C14 120.6(4) . . ?
C19 C17 C14 115.2(3) . . ?
C17 C18 C31 122.2(4) . . ?
C17 C18 C25 122.0(4) . . ?
C31 C18 C25 115.7(3) . . ?
C20 C19 C24 116.7(4) . . ?
C20 C19 C17 120.3(4) . . ?
C24 C19 C17 123.0(4) . . ?
C21 C20 C19 121.7(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 118.9(5) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C19 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C26 C25 C30 118.0(4) . . ?
C26 C25 C18 120.7(4) . . ?
C30 C25 C18 121.2(4) . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 121.3(7) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 118.9(5) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 121.2(6) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 119.5(6) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C36 118.8(5) . . ?
C32 C31 C18 120.1(4) . . ?
C36 C31 C18 121.0(4) . . ?
C31 C32 C33 121.6(6) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C34 C33 C32 118.4(7) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 121.9(6) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C36 119.7(7) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 119.5(6) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C42 C37 C38 115.8(4) . . ?
C42 C37 B2 121.2(4) . . ?
C38 C37 B2 123.0(4) . . ?
C39 C38 C37 122.1(5) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 120.1(5) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.3(6) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 121.8(6) . . ?
C41 C42 H42 119.1 . . ?
C37 C42 H42 119.1 . . ?
C48 C43 C44 116.3(4) . . ?
C48 C43 B2 123.7(4) . . ?
C44 C43 B2 119.9(4) . . ?
C45 C44 C43 121.8(4) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C46 C45 C44 121.3(5) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 118.5(5) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C46 C47 C48 120.5(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 121.5(4) . . ?
C43 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
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
I1 C8 2.091(4) . ?
I2 C6 2.092(4) . ?
O1 C9 1.312(5) . ?
O1 B2 1.508(5) . ?
B2 C37 1.607(6) . ?
B2 C43 1.609(7) . ?
B2 N3 1.659(6) . ?
N3 C4 1.285(5) . ?
N3 C11 1.444(4) . ?
C4 C10 1.431(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(6) . ?
C5 C10 1.404(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.366(7) . ?
C7 C8 1.384(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(5) . ?
C9 C10 1.394(6) . ?
C11 C12 1.381(5) . ?
C11 C16 1.382(5) . ?
C12 C13 1.384(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 C17 1.488(5) . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.349(6) . ?
C17 C19 1.479(6) . ?
C18 C31 1.491(6) . ?
C18 C25 1.493(5) . ?
C19 C20 1.394(6) . ?
C19 C24 1.397(6) . ?
C20 C21 1.372(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.364(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.363(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.383(7) . ?
C25 C30 1.383(6) . ?
C26 C27 1.354(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.357(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.354(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.381(7) . ?
C31 C36 1.384(7) . ?
C32 C33 1.387(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.356(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.365(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.392(7) . ?
C37 C38 1.409(6) . ?
C38 C39 1.369(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.369(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.366(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.385(6) . ?
C43 C44 1.392(6) . ?
C44 C45 1.380(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.364(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.369(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.405(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
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
C9 O1 B2 C37 -93.8(4) . . . . ?
C9 O1 B2 C43 137.2(4) . . . . ?
C9 O1 B2 N3 21.8(5) . . . . ?
O1 B2 N3 C4 -13.7(5) . . . . ?
C37 B2 N3 C4 103.8(4) . . . . ?
C43 B2 N3 C4 -128.4(4) . . . . ?
O1 B2 N3 C11 173.4(3) . . . . ?
C37 B2 N3 C11 -69.1(4) . . . . ?
C43 B2 N3 C11 58.7(4) . . . . ?
C11 N3 C4 C10 176.3(3) . . . . ?
B2 N3 C4 C10 3.0(6) . . . . ?
C10 C5 C6 C7 1.2(6) . . . . ?
C10 C5 C6 I2 -177.3(3) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
I2 C6 C7 C8 178.7(3) . . . . ?
C6 C7 C8 C9 -1.1(6) . . . . ?
C6 C7 C8 I1 179.6(3) . . . . ?
B2 O1 C9 C10 -18.6(6) . . . . ?
B2 O1 C9 C8 163.7(4) . . . . ?
C7 C8 C9 O1 178.1(4) . . . . ?
I1 C8 C9 O1 -2.6(5) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
I1 C8 C9 C10 179.7(3) . . . . ?
O1 C9 C10 C5 -176.6(4) . . . . ?
C8 C9 C10 C5 1.2(6) . . . . ?
O1 C9 C10 C4 3.7(6) . . . . ?
C8 C9 C10 C4 -178.6(4) . . . . ?
C6 C5 C10 C9 -1.9(6) . . . . ?
C6 C5 C10 C4 177.8(4) . . . . ?
N3 C4 C10 C9 3.4(6) . . . . ?
N3 C4 C10 C5 -176.3(4) . . . . ?
C4 N3 C11 C12 -55.4(5) . . . . ?
B2 N3 C11 C12 117.9(4) . . . . ?
C4 N3 C11 C16 124.1(4) . . . . ?
B2 N3 C11 C16 -62.6(5) . . . . ?
C16 C11 C12 C13 0.1(6) . . . . ?
N3 C11 C12 C13 179.6(3) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C12 C13 C14 C15 -1.3(6) . . . . ?
C12 C13 C14 C17 -178.2(4) . . . . ?
C13 C14 C15 C16 0.8(6) . . . . ?
C17 C14 C15 C16 177.8(4) . . . . ?
C12 C11 C16 C15 -0.6(6) . . . . ?
N3 C11 C16 C15 179.9(3) . . . . ?
C14 C15 C16 C11 0.1(6) . . . . ?
C13 C14 C17 C18 -128.5(4) . . . . ?
C15 C14 C17 C18 54.7(5) . . . . ?
C13 C14 C17 C19 55.2(5) . . . . ?
C15 C14 C17 C19 -121.6(4) . . . . ?
C19 C17 C18 C31 -172.2(4) . . . . ?
C14 C17 C18 C31 11.9(6) . . . . ?
C19 C17 C18 C25 11.4(6) . . . . ?
C14 C17 C18 C25 -164.5(4) . . . . ?
C18 C17 C19 C20 -140.2(4) . . . . ?
C14 C17 C19 C20 36.0(5) . . . . ?
C18 C17 C19 C24 39.6(6) . . . . ?
C14 C17 C19 C24 -144.3(4) . . . . ?
C24 C19 C20 C21 -1.0(7) . . . . ?
C17 C19 C20 C21 178.7(4) . . . . ?
C19 C20 C21 C22 -0.3(8) . . . . ?
C20 C21 C22 C23 0.7(8) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C22 C23 C24 C19 -1.7(7) . . . . ?
C20 C19 C24 C23 2.0(6) . . . . ?
C17 C19 C24 C23 -177.8(4) . . . . ?
C17 C18 C25 C26 51.6(6) . . . . ?
C31 C18 C25 C26 -125.0(5) . . . . ?
C17 C18 C25 C30 -128.8(5) . . . . ?
C31 C18 C25 C30 54.5(6) . . . . ?
C30 C25 C26 C27 1.1(8) . . . . ?
C18 C25 C26 C27 -179.4(5) . . . . ?
C25 C26 C27 C28 -2.0(10) . . . . ?
C26 C27 C28 C29 2.7(10) . . . . ?
C27 C28 C29 C30 -2.6(10) . . . . ?
C26 C25 C30 C29 -1.0(8) . . . . ?
C18 C25 C30 C29 179.5(5) . . . . ?
C28 C29 C30 C25 1.8(9) . . . . ?
C17 C18 C31 C32 -125.7(5) . . . . ?
C25 C18 C31 C32 50.9(5) . . . . ?
C17 C18 C31 C36 53.7(6) . . . . ?
C25 C18 C31 C36 -129.6(4) . . . . ?
C36 C31 C32 C33 -1.0(7) . . . . ?
C18 C31 C32 C33 178.4(5) . . . . ?
C31 C32 C33 C34 1.3(9) . . . . ?
C32 C33 C34 C35 -1.3(11) . . . . ?
C33 C34 C35 C36 1.1(11) . . . . ?
C32 C31 C36 C35 0.7(7) . . . . ?
C18 C31 C36 C35 -178.7(5) . . . . ?
C34 C35 C36 C31 -0.8(9) . . . . ?
O1 B2 C37 C42 -12.0(6) . . . . ?
C43 B2 C37 C42 111.6(5) . . . . ?
N3 B2 C37 C42 -125.8(4) . . . . ?
O1 B2 C37 C38 168.9(4) . . . . ?
C43 B2 C37 C38 -67.6(5) . . . . ?
N3 B2 C37 C38 55.0(5) . . . . ?
C42 C37 C38 C39 2.1(6) . . . . ?
B2 C37 C38 C39 -178.7(4) . . . . ?
C37 C38 C39 C40 -1.8(8) . . . . ?
C38 C39 C40 C41 0.5(9) . . . . ?
C39 C40 C41 C42 0.5(10) . . . . ?
C40 C41 C42 C37 -0.2(9) . . . . ?
C38 C37 C42 C41 -1.1(7) . . . . ?
B2 C37 C42 C41 179.7(5) . . . . ?
O1 B2 C43 C48 145.1(4) . . . . ?
C37 B2 C43 C48 20.1(6) . . . . ?
N3 B2 C43 C48 -101.9(5) . . . . ?
O1 B2 C43 C44 -37.5(5) . . . . ?
C37 B2 C43 C44 -162.5(4) . . . . ?
N3 B2 C43 C44 75.5(4) . . . . ?
C48 C43 C44 C45 0.3(7) . . . . ?
B2 C43 C44 C45 -177.2(5) . . . . ?
C43 C44 C45 C46 1.0(9) . . . . ?
C44 C45 C46 C47 -1.0(9) . . . . ?
C45 C46 C47 C48 -0.2(9) . . . . ?
C44 C43 C48 C47 -1.5(7) . . . . ?
B2 C43 C48 C47 175.9(5) . . . . ?
C46 C47 C48 C43 1.5(8) . . . . ?
