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#$Date: 2025-04-05 05:01:37 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573792.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_1573792
loop_
_publ_author_name
'Cadart, Timothée'
'Feriancová, Lucia'
'Henke, Petr'
'Gyepes, Robert'
'Císařová, Ivana'
'Kalíková, Květa'
'Kotora, Martin'
_publ_section_title
;
 Synthesis of highly fluorescent helical quinolizinium salts by a
 Rh-catalyzed cyclotrimerization/C-H activation sequence.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4662
_journal_page_last               4665
_journal_paper_doi               10.1039/d4cc06512c
_journal_volume                  61
_journal_year                    2025
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C53 H34 N O, B F4, C H2 Cl2'
_chemical_formula_sum            'C54 H36 B Cl2 F4 N O'
_chemical_formula_weight         872.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-07-24 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7990(5)
_cell_length_b                   10.5487(3)
_cell_length_c                   24.3174(7)
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      77.2265
_cell_measurement_theta_min      5.0414
_cell_volume                     4052.7(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45948
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.324
_diffrn_reflns_theta_min         5.041
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 4018 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8487
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0348
_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)+(0.0581P)²+1.6333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                8437
_reflns_number_total             8487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06512c2.cif
_cod_data_source_block           cu_lf_t_758_kotora
_cod_depositor_comments
'Adding full bibliography for 1573791--1573795.cif.'
_cod_database_code               1573792
_shelx_shelxl_version_number     2019/3
_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   0.493
_shelx_estimated_absorpt_t_max   0.661
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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_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 0.44917(12) 0.44908(19) 0.57707(8) 0.0167(4) Uani 1 1 d . . . . .
O1 O 0.19994(12) 0.60544(18) 0.51287(8) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.28990(15) 0.4935(2) 0.45502(10) 0.0189(4) Uani 1 1 d . . . . .
H1 H 0.311697 0.453221 0.486971 0.023 Uiso 1 1 calc R U . . .
C2 C 0.22510(15) 0.5804(2) 0.46038(10) 0.0199(4) Uani 1 1 d . . . . .
C3 C 0.18811(16) 0.6344(2) 0.41292(11) 0.0240(5) Uani 1 1 d . . . . .
H3 H 0.144522 0.695933 0.416372 0.029 Uiso 1 1 calc R U . . .
C4 C 0.21543(17) 0.5976(2) 0.36202(11) 0.0231(5) Uani 1 1 d . . . . .
H4 H 0.187916 0.630731 0.330400 0.028 Uiso 1 1 calc R U . . .
C5 C 0.28332(16) 0.5118(2) 0.35493(10) 0.0202(5) Uani 1 1 d . . . . .
C6 C 0.30957(16) 0.4713(2) 0.30199(10) 0.0219(5) Uani 1 1 d . . . . .
H6 H 0.283724 0.507294 0.270352 0.026 Uiso 1 1 calc R U . . .
C7 C 0.37139(17) 0.3815(2) 0.29548(10) 0.0215(5) Uani 1 1 d . . . . .
H7 H 0.385063 0.349263 0.260094 0.026 Uiso 1 1 calc R U . . .
C8 C 0.41407(15) 0.3382(2) 0.34267(10) 0.0185(5) Uani 1 1 d . . . . .
C9 C 0.39650(15) 0.3839(2) 0.39498(10) 0.0172(4) Uani 1 1 d . . . . .
C10 C 0.32430(15) 0.4633(2) 0.40349(10) 0.0178(4) Uani 1 1 d . . . . .
C11 C 0.47837(16) 0.2314(2) 0.34500(10) 0.0188(5) Uani 1 1 d . . . . .
C12 C 0.50101(16) 0.2313(2) 0.40580(10) 0.0188(4) Uani 1 1 d . . . . .
C13 C 0.55322(16) 0.1439(2) 0.43216(10) 0.0205(5) Uani 1 1 d . . . . .
H13 H 0.584541 0.083289 0.411651 0.025 Uiso 1 1 calc R U . . .
C14 C 0.55834(15) 0.1476(2) 0.48912(10) 0.0197(5) Uani 1 1 d . . . . .
H14 H 0.587721 0.082626 0.508311 0.024 Uiso 1 1 calc R U . . .
C15 C 0.52015(14) 0.2471(2) 0.51852(10) 0.0168(4) Uani 1 1 d . . . . .
C16 C 0.51635(15) 0.2452(2) 0.57782(9) 0.0169(4) Uani 1 1 d . . . . .
C17 C 0.47482(15) 0.3379(2) 0.60528(10) 0.0170(4) Uani 1 1 d . . . . .
C18 C 0.41389(16) 0.5481(2) 0.60761(10) 0.0205(5) Uani 1 1 d . . . . .
H18 H 0.405368 0.537103 0.645987 0.025 Uiso 1 1 calc R U . . .
C19 C 0.39168(16) 0.6586(2) 0.58400(10) 0.0212(5) Uani 1 1 d . . . . .
H19 H 0.361835 0.720504 0.604716 0.025 Uiso 1 1 calc R U . . .
C20 C 0.41273(15) 0.6829(2) 0.52828(10) 0.0193(5) Uani 1 1 d . . . . .
C21 C 0.39673(17) 0.8014(2) 0.50373(11) 0.0233(5) Uani 1 1 d . . . . .
H21 H 0.368273 0.865620 0.523931 0.028 Uiso 1 1 calc R U . . .
C22 C 0.42212(18) 0.8243(2) 0.45075(11) 0.0258(5) Uani 1 1 d . . . . .
H22 H 0.410350 0.903833 0.434120 0.031 Uiso 1 1 calc R U . . .
C23 C 0.46563(16) 0.7301(2) 0.42085(10) 0.0223(5) Uani 1 1 d . . . . .
H23 H 0.484736 0.747823 0.384607 0.027 Uiso 1 1 calc R U . . .
C24 C 0.48071(15) 0.6129(2) 0.44364(10) 0.0186(4) Uani 1 1 d . . . . .
H24 H 0.510745 0.550487 0.423333 0.022 Uiso 1 1 calc R U . . .
C25 C 0.45146(14) 0.5853(2) 0.49735(9) 0.0166(4) Uani 1 1 d . . . . .
C26 C 0.45937(14) 0.4604(2) 0.52119(10) 0.0160(4) Uani 1 1 d . . . . .
C27 C 0.47812(14) 0.3480(2) 0.49034(10) 0.0166(4) Uani 1 1 d . . . . .
C28 C 0.45833(15) 0.3278(2) 0.43357(9) 0.0174(4) Uani 1 1 d . . . . .
C29 C 0.43916(17) 0.1059(2) 0.32651(10) 0.0200(5) Uani 1 1 d . . . . .
C30 C 0.36550(16) 0.0494(2) 0.34546(10) 0.0232(5) Uani 1 1 d . . . . .
H30 H 0.331754 0.089366 0.372756 0.028 Uiso 1 1 calc R U . . .
C31 C 0.34216(18) -0.0677(3) 0.32341(11) 0.0264(5) Uani 1 1 d . . . . .
H31 H 0.292156 -0.108386 0.336020 0.032 Uiso 1 1 calc R U . . .
C32 C 0.39147(19) -0.1253(2) 0.28313(12) 0.0273(5) Uani 1 1 d . . . . .
H32 H 0.374974 -0.205428 0.268888 0.033 Uiso 1 1 calc R U . . .
C33 C 0.46443(17) -0.0676(2) 0.26338(11) 0.0234(5) Uani 1 1 d . . . . .
H33 H 0.497568 -0.107074 0.235657 0.028 Uiso 1 1 calc R U . . .
C34 C 0.48805(16) 0.0498(2) 0.28512(10) 0.0207(5) Uani 1 1 d . . . . .
C35 C 0.55842(17) 0.1350(2) 0.27182(10) 0.0205(5) Uani 1 1 d . . . . .
C36 C 0.62185(17) 0.1266(3) 0.23194(11) 0.0243(5) Uani 1 1 d . . . . .
H36 H 0.625107 0.055265 0.208163 0.029 Uiso 1 1 calc R U . . .
C37 C 0.68012(18) 0.2250(3) 0.22790(11) 0.0269(5) Uani 1 1 d . . . . .
H37 H 0.723138 0.221019 0.200661 0.032 Uiso 1 1 calc R U . . .
C38 C 0.67671(17) 0.3295(3) 0.26298(12) 0.0267(5) Uani 1 1 d . . . . .
H38 H 0.717481 0.395260 0.259702 0.032 Uiso 1 1 calc R U . . .
C39 C 0.61321(17) 0.3376(2) 0.30307(11) 0.0232(5) Uani 1 1 d . . . . .
H39 H 0.610807 0.407983 0.327392 0.028 Uiso 1 1 calc R U . . .
C40 C 0.55427(16) 0.2415(2) 0.30656(10) 0.0197(5) Uani 1 1 d . . . . .
C41 C 0.55322(16) 0.1343(2) 0.60779(9) 0.0178(4) Uani 1 1 d . . . . .
C42 C 0.50774(17) 0.0216(2) 0.61290(10) 0.0228(5) Uani 1 1 d . . . . .
H42 H 0.451392 0.016183 0.599475 0.027 Uiso 1 1 calc R U . . .
C43 C 0.54553(19) -0.0831(2) 0.63784(11) 0.0261(5) Uani 1 1 d . . . . .
H43 H 0.514519 -0.159669 0.641901 0.031 Uiso 1 1 calc R U . . .
C44 C 0.62808(19) -0.0759(2) 0.65673(11) 0.0273(5) Uani 1 1 d . . . . .
H44 H 0.653875 -0.147878 0.673132 0.033 Uiso 1 1 calc R U . . .
C45 C 0.67313(18) 0.0363(3) 0.65173(11) 0.0265(5) Uani 1 1 d . . . . .
H45 H 0.729708 0.041105 0.664797 0.032 Uiso 1 1 calc R U . . .
C46 C 0.63577(16) 0.1416(2) 0.62770(11) 0.0223(5) Uani 1 1 d . . . . .
H46 H 0.666479 0.218782 0.624806 0.027 Uiso 1 1 calc R U . . .
C47 C 0.45127(16) 0.3295(2) 0.66475(10) 0.0182(4) Uani 1 1 d . . . . .
C48 C 0.50195(16) 0.3823(2) 0.70569(11) 0.0205(5) Uani 1 1 d . . . . .
H48 H 0.554947 0.419391 0.696653 0.025 Uiso 1 1 calc R U . . .
C49 C 0.47407(18) 0.3800(2) 0.75991(11) 0.0241(5) Uani 1 1 d . . . . .
H49 H 0.508446 0.415098 0.788122 0.029 Uiso 1 1 calc R U . . .
C50 C 0.39638(19) 0.3269(3) 0.77306(10) 0.0253(5) Uani 1 1 d . . . . .
H50 H 0.377231 0.327626 0.810091 0.030 Uiso 1 1 calc R U . . .
C51 C 0.34637(17) 0.2725(3) 0.73239(11) 0.0256(5) Uani 1 1 d . . . . .
H51 H 0.293480 0.235326 0.741605 0.031 Uiso 1 1 calc R U . . .
C52 C 0.37418(17) 0.2729(2) 0.67809(11) 0.0219(5) Uani 1 1 d . . . . .
H52 H 0.340723 0.234758 0.650170 0.026 Uiso 1 1 calc R U . . .
C53 C 0.14737(19) 0.7139(3) 0.52138(12) 0.0317(6) Uani 1 1 d . . . . .
H53A H 0.143872 0.732318 0.560818 0.048 Uiso 1 1 calc R U . . .
H53B H 0.090551 0.696789 0.507028 0.048 Uiso 1 1 calc R U . . .
H53C H 0.171646 0.786993 0.502142 0.048 Uiso 1 1 calc R U . . .
B1 B 0.6933(2) 0.5299(3) 0.62749(13) 0.0274(6) Uani 1 1 d . . . . .
F1 F 0.76384(12) 0.5923(2) 0.60708(8) 0.0416(5) Uani 1 1 d . . . . .
F2 F 0.64504(14) 0.4817(2) 0.58437(9) 0.0508(5) Uani 1 1 d . . . . .
F3 F 0.71819(14) 0.43120(18) 0.66180(9) 0.0463(5) Uani 1 1 d . . . . .
F4 F 0.64448(14) 0.61364(17) 0.65758(9) 0.0429(4) Uani 1 1 d . . . . .
C1S C 0.7211(2) 0.3552(4) 0.4831(2) 0.0576(11) Uani 1 1 d . . . . .
H1SA H 0.713279 0.274984 0.462575 0.069 Uiso 1 1 calc R U . . .
H1SB H 0.682945 0.353468 0.515318 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl 0.69305(6) 0.48188(14) 0.44077(4) 0.0710(4) Uani 1 1 d . . . . .
Cl2 Cl 0.82600(5) 0.36455(7) 0.50590(4) 0.0427(2) 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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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
C26 N1 C18 120.5(2) . . ?
C26 N1 C17 121.1(2) . . ?
C18 N1 C17 118.4(2) . . ?
C2 O1 C53 117.4(2) . . ?
C2 C1 C10 121.5(2) . . ?
C2 C1 H1 119.2 . . ?
C10 C1 H1 119.2 . . ?
O1 C2 C1 115.7(2) . . ?
O1 C2 C3 124.5(2) . . ?
C1 C2 C3 119.8(2) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 122.1(2) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 C10 117.9(2) . . ?
C6 C5 C10 120.4(2) . . ?
C7 C6 C5 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 118.2(2) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C9 C8 C7 122.6(2) . . ?
C9 C8 C11 110.9(2) . . ?
C7 C8 C11 126.3(2) . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 C28 108.1(2) . . ?
C10 C9 C28 132.0(2) . . ?
C1 C10 C9 124.9(2) . . ?
C1 C10 C5 118.5(2) . . ?
C9 C10 C5 116.6(2) . . ?
C8 C11 C12 101.19(19) . . ?
C8 C11 C40 116.9(2) . . ?
C12 C11 C40 114.3(2) . . ?
C8 C11 C29 111.1(2) . . ?
C12 C11 C29 112.36(19) . . ?
C40 C11 C29 101.46(19) . . ?
C13 C12 C28 123.1(2) . . ?
C13 C12 C11 125.9(2) . . ?
C28 C12 C11 110.9(2) . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C27 120.8(2) . . ?
C14 C15 C16 121.0(2) . . ?
C27 C15 C16 118.1(2) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 C41 120.9(2) . . ?
C15 C16 C41 118.8(2) . . ?
C16 C17 N1 119.8(2) . . ?
C16 C17 C47 123.7(2) . . ?
N1 C17 C47 116.4(2) . . ?
C19 C18 N1 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
N1 C18 H18 119.2 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C25 119.9(2) . . ?
C21 C20 C19 121.6(2) . . ?
C25 C20 C19 118.5(2) . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 118.8(2) . . ?
C20 C25 C26 119.2(2) . . ?
C24 C25 C26 122.0(2) . . ?
N1 C26 C27 118.0(2) . . ?
N1 C26 C25 117.8(2) . . ?
C27 C26 C25 124.2(2) . . ?
C15 C27 C28 116.9(2) . . ?
C15 C27 C26 117.4(2) . . ?
C28 C27 C26 125.7(2) . . ?
C12 C28 C27 118.0(2) . . ?
C12 C28 C9 107.7(2) . . ?
C27 C28 C9 134.2(2) . . ?
C30 C29 C34 121.4(2) . . ?
C30 C29 C11 127.9(2) . . ?
C34 C29 C11 110.7(2) . . ?
C29 C30 C31 118.3(2) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 118.6(2) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C33 C34 C29 119.9(2) . . ?
C33 C34 C35 131.5(2) . . ?
C29 C34 C35 108.5(2) . . ?
C36 C35 C40 120.1(2) . . ?
C36 C35 C34 131.1(2) . . ?
C40 C35 C34 108.8(2) . . ?
C37 C36 C35 118.4(2) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 C38 121.4(2) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 118.8(2) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C35 121.2(2) . . ?
C39 C40 C11 128.3(2) . . ?
C35 C40 C11 110.4(2) . . ?
C46 C41 C42 119.9(2) . . ?
C46 C41 C16 119.4(2) . . ?
C42 C41 C16 120.6(2) . . ?
C43 C42 C41 119.6(2) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.1(2) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.0(2) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C48 C47 C52 120.4(2) . . ?
C48 C47 C17 121.6(2) . . ?
C52 C47 C17 117.9(2) . . ?
C49 C48 C47 119.2(2) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C50 C49 C48 120.4(2) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 120.4(2) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C52 119.6(2) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C47 119.9(2) . . ?
C51 C52 H52 120.1 . . ?
C47 C52 H52 120.1 . . ?
O1 C53 H53A 109.5 . . ?
O1 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O1 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F4 B1 F1 109.5(2) . . ?
F4 B1 F3 108.6(3) . . ?
F1 B1 F3 110.0(3) . . ?
F4 B1 F2 109.1(3) . . ?
F1 B1 F2 110.1(2) . . ?
F3 B1 F2 109.5(3) . . ?
Cl1 C1S Cl2 112.7(2) . . ?
Cl1 C1S H1SA 109.1 . . ?
Cl2 C1S H1SA 109.1 . . ?
Cl1 C1S H1SB 109.1 . . ?
Cl2 C1S H1SB 109.1 . . ?
H1SA C1S H1SB 107.8 . . ?
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 C26 1.374(3) . ?
N1 C18 1.397(3) . ?
N1 C17 1.418(3) . ?
O1 C2 1.363(3) . ?
O1 C53 1.429(3) . ?
C1 C2 1.381(3) . ?
C1 C10 1.403(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.414(4) . ?
C3 C4 1.367(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(4) . ?
C5 C10 1.441(3) . ?
C6 C7 1.370(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(3) . ?
C8 C11 1.518(3) . ?
C9 C10 1.430(3) . ?
C9 C28 1.478(3) . ?
C11 C12 1.521(3) . ?
C11 C40 1.524(3) . ?
C11 C29 1.530(3) . ?
C12 C13 1.393(3) . ?
C12 C28 1.395(3) . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(3) . ?
C14 H14 0.9500 . ?
C15 C27 1.429(3) . ?
C15 C16 1.444(3) . ?
C16 C17 1.354(3) . ?
C16 C41 1.496(3) . ?
C17 C47 1.496(3) . ?
C18 C19 1.346(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.418(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.408(3) . ?
C20 C25 1.415(3) . ?
C21 C22 1.371(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.410(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.444(3) . ?
C26 C27 1.434(3) . ?
C27 C28 1.431(3) . ?
C29 C30 1.386(4) . ?
C29 C34 1.400(4) . ?
C30 C31 1.396(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.466(4) . ?
C35 C36 1.397(4) . ?
C35 C40 1.406(3) . ?
C36 C37 1.392(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(4) . ?
C39 H39 0.9500 . ?
C41 C46 1.393(4) . ?
C41 C42 1.395(3) . ?
C42 C43 1.394(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.394(4) . ?
C47 C52 1.395(4) . ?
C48 C49 1.390(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
B1 F4 1.382(4) . ?
B1 F1 1.387(4) . ?
B1 F3 1.391(4) . ?
B1 F2 1.392(4) . ?
C1S Cl1 1.743(6) . ?
C1S Cl2 1.750(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
