#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:26:03 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/75/4037500.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_4037500
loop_
_publ_author_name
'Urban, Mateusz'
'Durka, Krzysztof'
'Jankowski, Piotr'
'Serwatowski, Janusz'
'Luliński, Sergiusz'
_publ_section_title
;
 Highly Fluorescent Red-Light Emitting Bis(boranils) Based on Naphthalene
 Backbone.
;
_journal_issue                   15
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8234
_journal_page_last               8241
_journal_paper_doi               10.1021/acs.joc.7b01001
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C48 H16 B2 F20 N2 O2, 2(C H Cl3)'
_chemical_formula_sum            'C50 H18 B2 Cl6 F20 N2 O2'
_chemical_formula_weight         1292.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 105.57(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8183(13)
_cell_length_b                   11.2475(2)
_cell_length_c                   15.815(3)
_cell_measurement_reflns_used    4890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6660
_cell_measurement_theta_min      2.8780
_cell_volume                     2539.1(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4391
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9306
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.359
_diffrn_reflns_theta_min         3.631
_exptl_absorpt_coefficient_mu    4.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       unspecific
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         3848
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0424
_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)+(0.0560P)²+2.6346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3541
_reflns_number_total             3848
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo7b01001_si_002.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4037500
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_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
C26A C 0.7113(4) 0.6034(5) 0.5543(4) 0.0354(12) Uani 0.5831(16) 1 d . . P A 1
H26A H 0.7235 0.5418 0.6016 0.042 Uiso 0.5831(16) 1 calc R U P A 1
Cl1A Cl 0.59503(9) 0.58493(12) 0.48912(11) 0.0587(4) Uani 0.5831(16) 1 d . . P
A 1
Cl2A Cl 0.78957(9) 0.57981(12) 0.49167(10) 0.0514(4) Uani 0.5831(16) 1 d . . P
A 1
Cl3A Cl 0.72724(12) 0.74111(14) 0.60399(12) 0.0699(5) Uani 0.5831(16) 1 d . . P
A 1
Cl1B Cl 0.6669(4) 0.6157(4) 0.5094(4) 0.0826(15) Uani 0.2403(19) 1 d . U P B 2
Cl2B Cl 0.8364(3) 0.5472(4) 0.6357(3) 0.0672(12) Uani 0.2403(19) 1 d . U P B 2
Cl3B Cl 0.8299(3) 0.7686(4) 0.5466(3) 0.0736(13) Uani 0.2403(19) 1 d . U P B 2
C26B C 0.7671(12) 0.6732(16) 0.5908(12) 0.063(4) Uani 0.2403(19) 1 d . U P B 2
H26B H 0.7458 0.7145 0.6380 0.075 Uiso 0.2403(19) 1 calc R U P B 2
Cl2C Cl 0.8892(3) 0.6190(4) 0.6867(3) 0.0549(13) Uani 0.1766(18) 1 d . U P C 3
Cl1C Cl 0.7556(7) 0.6232(7) 0.5217(6) 0.092(2) Uani 0.1766(18) 1 d . U P C 3
Cl3C Cl 0.8801(4) 0.8174(4) 0.5710(3) 0.0522(13) Uani 0.1766(18) 1 d . U P C 3
C26C C 0.8157(11) 0.7097(14) 0.6110(11) 0.036(3) Uani 0.1766(18) 1 d . U P C 3
H26C H 0.7700 0.7496 0.6383 0.043 Uiso 0.1766(18) 1 calc R U P C 3
F8A F 0.5525(5) 0.1917(6) 0.5649(5) 0.0347(18) Uani 0.349(5) 1 d . U P D 1
F7A F 0.4051(5) 0.1218(6) 0.4307(4) 0.0428(8) Uani 0.349(5) 1 d . . P D 1
F6A F 0.4049(10) 0.1589(10) 0.2654(12) 0.034(2) Uani 0.349(5) 1 d . . P D 1
C10A C 0.5508(10) 0.2099(16) 0.4791(13) 0.0205(11) Uani 0.349(5) 1 d . . P D 1
C9A C 0.4788(9) 0.1753(11) 0.4124(11) 0.0254(11) Uani 0.349(5) 1 d . . P D 1
C8A C 0.4793(17) 0.192(2) 0.332(2) 0.0239(16) Uani 0.349(5) 1 d . . P D 1
F8B F 0.5842(3) 0.1725(3) 0.5744(2) 0.0307(8) Uani 0.651(5) 1 d . . P D 2
F7B F 0.4409(2) 0.0733(3) 0.4466(2) 0.0428(8) Uani 0.651(5) 1 d . . P D 2
F6B F 0.4235(5) 0.1241(6) 0.2774(7) 0.0340(13) Uani 0.651(5) 1 d . . P D 2
C10B C 0.5763(4) 0.1953(7) 0.4903(6) 0.0205(11) Uani 0.651(5) 1 d . . P D 2
C9B C 0.5033(4) 0.1458(5) 0.4252(5) 0.0254(11) Uani 0.651(5) 1 d . . P D 2
C8B C 0.4981(7) 0.1730(11) 0.3367(10) 0.0239(16) Uani 0.651(5) 1 d . . P D 2
F5 F 0.58078(9) 0.48664(11) 0.10364(9) 0.0295(3) Uani 1 1 d . . . . .
F1 F 0.72951(8) 0.14576(11) 0.25621(9) 0.0270(3) Uani 1 1 d . . . . .
F4 F 0.74018(10) 0.54555(12) 0.06876(10) 0.0342(4) Uani 1 1 d . . . . .
O1 O 0.53793(10) 0.13472(12) 0.16849(10) 0.0183(3) Uani 1 1 d . . . . .
F2 F 0.88864(9) 0.20964(12) 0.22159(10) 0.0338(4) Uani 1 1 d . . . . .
F9 F 0.70606(10) 0.31216(13) 0.52862(9) 0.0360(4) Uani 1 1 d . . . . .
F10 F 0.69552(9) 0.36103(14) 0.36196(10) 0.0380(4) Uani 1 1 d . . . . .
F3 F 0.89655(9) 0.41042(13) 0.12729(10) 0.0364(4) Uani 1 1 d . . . . .
N1 N 0.46104(12) 0.33045(15) 0.15453(13) 0.0201(4) Uani 1 1 d . . . . .
C6 C 0.65465(14) 0.41277(18) 0.13479(15) 0.0214(5) Uani 1 1 d . . . . .
C7 C 0.55754(14) 0.24632(18) 0.30821(16) 0.0203(5) Uani 1 1 d . . . . .
C22 C 0.51865(13) 0.00730(17) 0.04578(15) 0.0177(4) Uani 1 1 d . . . . .
C12 C 0.62800(15) 0.29094(19) 0.37772(16) 0.0223(5) Uani 1 1 d . . . . .
C21 C 0.50481(13) 0.11981(17) 0.08254(15) 0.0167(5) Uani 1 1 d . . . . .
C4 C 0.81642(15) 0.3788(2) 0.14481(16) 0.0249(5) Uani 1 1 d . . . . .
C2 C 0.72855(15) 0.24601(18) 0.20858(15) 0.0198(5) Uani 1 1 d . . . . .
C1 C 0.64596(14) 0.31153(17) 0.18148(15) 0.0182(5) Uani 1 1 d . . . . .
B B 0.55200(16) 0.2579(2) 0.20451(17) 0.0180(5) Uani 1 1 d . . . . .
C13 C 0.41623(15) 0.41808(19) 0.19601(16) 0.0234(5) Uani 1 1 d . . . . .
C3 C 0.81181(14) 0.27700(19) 0.19208(16) 0.0230(5) Uani 1 1 d . . . . .
C5 C 0.73684(16) 0.44654(19) 0.11565(16) 0.0241(5) Uani 1 1 d . . . . .
C15 C 0.42398(18) 0.5864(2) 0.28969(18) 0.0319(6) Uani 1 1 d . . . . .
H15 H 0.4596 0.6448 0.3278 0.038 Uiso 1 1 calc R U . . .
C16 C 0.32702(18) 0.5860(2) 0.27210(19) 0.0353(6) Uani 1 1 d . . . . .
H16 H 0.2965 0.6444 0.2980 0.042 Uiso 1 1 calc R U . . .
C19 C 0.42461(14) 0.30773(18) 0.07184(16) 0.0237(5) Uani 1 1 d . . . . .
H19 H 0.3773 0.3590 0.0387 0.028 Uiso 1 1 calc R U . . .
C11 C 0.63429(16) 0.2690(2) 0.46450(17) 0.0255(5) Uani 1 1 d . . . . .
C18 C 0.31931(16) 0.4162(2) 0.17911(19) 0.0314(6) Uani 1 1 d . . . . .
H18 H 0.2837 0.3571 0.1417 0.038 Uiso 1 1 calc R U . . .
C20 C 0.45317(14) 0.20832(18) 0.02899(16) 0.0218(5) Uani 1 1 d . . . . .
C23 C 0.43138(16) 0.08500(19) -0.09950(17) 0.0261(5) Uani 1 1 d . . . . .
H23 H 0.4078 0.0734 -0.1610 0.031 Uiso 1 1 calc R U . . .
C14 C 0.46921(16) 0.5019(2) 0.25184(16) 0.0263(5) Uani 1 1 d . . . . .
H14 H 0.5356 0.5016 0.2641 0.032 Uiso 1 1 calc R U . . .
C17 C 0.27476(17) 0.5010(2) 0.21715(19) 0.0369(6) Uani 1 1 d . . . . .
H17 H 0.2084 0.5008 0.2054 0.044 Uiso 1 1 calc R U . . .
C24 C 0.41740(17) 0.1903(2) -0.06260(17) 0.0292(6) Uani 1 1 d . . . . .
H24 H 0.3835 0.2521 -0.0984 0.035 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 0.0181 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'
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'
F F 0.0727 0.0534 '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'
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
Cl3A C26A Cl2A 111.5(3) . .
Cl3A C26A Cl1A 111.4(3) . .
Cl2A C26A Cl1A 110.2(3) . .
Cl3A C26A H26A 107.9 . .
Cl2A C26A H26A 107.9 . .
Cl1A C26A H26A 107.9 . .
Cl3B C26B Cl2B 110.3(10) . .
Cl3B C26B Cl1B 111.9(10) . .
Cl2B C26B Cl1B 106.0(10) . .
Cl3B C26B H26B 109.5 . .
Cl2B C26B H26B 109.5 . .
Cl1B C26B H26B 109.5 . .
Cl2C C26C Cl1C 108.8(9) . .
Cl2C C26C Cl3C 110.8(9) . .
Cl1C C26C Cl3C 107.5(10) . .
Cl2C C26C H26C 109.9 . .
Cl1C C26C H26C 109.9 . .
Cl3C C26C H26C 109.9 . .
C9A C10A F8A 122.4(19) . .
C9A C10A C11 122.0(19) . .
F8A C10A C11 115.5(10) . .
C8A C9A C10A 121(2) . .
C8A C9A F7A 120.0(16) . .
C10A C9A F7A 118.8(17) . .
C9A C8A F6A 120(3) . .
C9A C8A C7 122(2) . .
F6A C8A C7 117(3) . .
F8B C10B C11 122.4(6) . .
F8B C10B C9B 120.3(9) . .
C11 C10B C9B 117.3(8) . .
F7B C9B C10B 120.4(8) . .
F7B C9B C8B 121.5(7) . .
C10B C9B C8B 118.0(9) . .
F6B C8B C7 119.5(13) . .
F6B C8B C9B 114.4(13) . .
C7 C8B C9B 126.0(10) . .
C21 O1 B 118.96(16) . .
C19 N1 C13 118.36(17) . .
C19 N1 B 117.81(18) . .
C13 N1 B 123.82(18) . .
F5 C6 C1 121.10(19) . .
F5 C6 C5 115.08(19) . .
C1 C6 C5 123.82(19) . .
C8B C7 C12 111.7(6) . .
C12 C7 C8A 115.5(12) . .
C8B C7 B 121.2(6) . .
C12 C7 B 126.3(2) . .
C8A C7 B 118.0(12) . .
C22 C22 C23 121.8(2) 3_655 3_655
C22 C22 C21 117.4(2) 3_655 .
C23 C22 C21 120.9(2) 3_655 .
F10 C12 C11 115.79(19) . .
F10 C12 C7 120.1(2) . .
C11 C12 C7 124.1(2) . .
O1 C21 C20 121.59(19) . .
O1 C21 C22 118.33(18) . .
C20 C21 C22 120.0(2) . .
F3 C4 C5 120.8(2) . .
F3 C4 C3 120.6(2) . .
C5 C4 C3 118.6(2) . .
F1 C2 C3 116.20(18) . .
F1 C2 C1 119.25(19) . .
C3 C2 C1 124.5(2) . .
C6 C1 C2 113.57(19) . .
C6 C1 B 128.76(18) . .
C2 C1 B 117.62(18) . .
O1 B N1 105.87(16) . .
O1 B C7 105.94(17) . .
N1 B C7 110.41(18) . .
O1 B C1 107.21(17) . .
N1 B C1 110.88(17) . .
C7 B C1 115.87(17) . .
C14 C13 C18 120.9(2) . .
C14 C13 N1 120.32(19) . .
C18 C13 N1 118.76(19) . .
F2 C3 C2 120.8(2) . .
F2 C3 C4 119.7(2) . .
C2 C3 C4 119.45(19) . .
F4 C5 C4 119.2(2) . .
F4 C5 C6 120.79(19) . .
C4 C5 C6 120.0(2) . .
C14 C15 C16 120.3(2) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 120.3(2) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
N1 C19 C20 122.36(19) . .
N1 C19 H19 118.8 . .
C20 C19 H19 118.8 . .
C10B C11 F9 115.9(4) . .
C10B C11 C12 122.7(4) . .
F9 C11 C12 121.1(2) . .
F9 C11 C10A 124.7(8) . .
C12 C11 C10A 113.7(7) . .
C17 C18 C13 119.6(2) . .
C17 C18 H18 120.2 . .
C13 C18 H18 120.2 . .
C21 C20 C24 120.8(2) . .
C21 C20 C19 117.0(2) . .
C24 C20 C19 121.29(19) . .
C24 C23 C22 119.7(2) . 3_655
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 3_655 .
C13 C14 C15 119.0(2) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C16 C17 C18 119.8(2) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C23 C24 C20 120.3(2) . .
C23 C24 H24 119.9 . .
C20 C24 H24 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C26A Cl3A 1.724(5) .
C26A Cl2A 1.736(6) .
C26A Cl1A 1.767(5) .
C26A H26A 1.0000 .
Cl1B C26B 1.803(19) .
Cl2B C26B 1.782(17) .
Cl3B C26B 1.690(18) .
C26B H26B 1.0000 .
Cl2C C26C 1.721(16) .
Cl1C C26C 1.749(19) .
Cl3C C26C 1.761(17) .
C26C H26C 1.0000 .
F8A C10A 1.37(3) .
F7A C9A 1.344(17) .
F6A C8A 1.36(3) .
C10A C9A 1.34(2) .
C10A C11 1.48(2) .
C9A C8A 1.29(4) .
C8A C7 1.44(3) .
F8B C10B 1.329(12) .
F7B C9B 1.343(8) .
F6B C8B 1.360(15) .
C10B C11 1.334(11) .
C10B C9B 1.393(9) .
C9B C8B 1.414(19) .
C8B C7 1.368(17) .
F5 C6 1.357(2) .
F1 C2 1.354(2) .
F4 C5 1.346(3) .
O1 C21 1.326(3) .
O1 B 1.491(3) .
F2 C3 1.343(2) .
F9 C11 1.347(3) .
F10 C12 1.349(3) .
F3 C4 1.338(3) .
N1 C19 1.299(3) .
N1 C13 1.441(3) .
N1 B 1.592(3) .
C6 C1 1.382(3) .
C6 C5 1.384(3) .
C7 C12 1.391(3) .
C7 B 1.625(4) .
C22 C22 1.414(5) 3_655
C22 C23 1.418(3) 3_655
C22 C21 1.430(3) .
C12 C11 1.373(4) .
C21 C20 1.395(3) .
C4 C5 1.375(3) .
C4 C3 1.379(3) .
C2 C3 1.373(3) .
C2 C1 1.394(3) .
C1 B 1.645(3) .
C13 C14 1.383(3) .
C13 C18 1.389(3) .
C15 C14 1.388(3) .
C15 C16 1.388(4) .
C15 H15 0.9500 .
C16 C17 1.381(4) .
C16 H16 0.9500 .
C19 C20 1.429(3) .
C19 H19 0.9500 .
C18 C17 1.386(3) .
C18 H18 0.9500 .
C20 C24 1.417(3) .
C23 C24 1.361(3) .
C23 C22 1.418(3) 3_655
C23 H23 0.9500 .
C14 H14 0.9500 .
C17 H17 0.9500 .
C24 H24 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
F8A C10A C9A C8A -179.3(14) .
C11 C10A C9A C8A 0(2) .
F8A C10A C9A F7A 0.7(19) .
C11 C10A C9A F7A 179.9(9) .
C10A C9A C8A F6A -178.6(15) .
F7A C9A C8A F6A 1(2) .
C10A C9A C8A C7 2(3) .
F7A C9A C8A C7 -178.3(12) .
F8B C10B C9B F7B -0.9(8) .
C11 C10B C9B F7B -178.3(4) .
F8B C10B C9B C8B 179.9(5) .
C11 C10B C9B C8B 2.6(8) .
F7B C9B C8B F6B 2.6(8) .
C10B C9B C8B F6B -178.2(6) .
F7B C9B C8B C7 179.4(5) .
C10B C9B C8B C7 -1.4(9) .
F6B C8B C7 C12 178.2(5) .
C9B C8B C7 C12 1.6(8) .
F6B C8B C7 C8A 69(7) .
C9B C8B C7 C8A -107(8) .
F6B C8B C7 B -10.9(8) .
C9B C8B C7 B 172.4(5) .
C9A C8A C7 C8B 70(7) .
F6A C8A C7 C8B -110(8) .
C9A C8A C7 C12 -7(2) .
F6A C8A C7 C12 173.4(12) .
C9A C8A C7 B 177.4(13) .
F6A C8A C7 B -2(2) .
C8B C7 C12 F10 177.2(4) .
C8A C7 C12 F10 -168.3(9) .
B C7 C12 F10 7.0(3) .
C8B C7 C12 C11 -3.1(5) .
C8A C7 C12 C11 11.3(10) .
B C7 C12 C11 -173.4(2) .
B O1 C21 C20 -22.8(3) .
B O1 C21 C22 160.72(18) .
C22 C22 C21 O1 178.9(2) 3_655
C23 C22 C21 O1 -1.6(3) 3_655
C22 C22 C21 C20 2.4(3) 3_655
C23 C22 C21 C20 -178.2(2) 3_655
F5 C6 C1 C2 -179.9(2) .
C5 C6 C1 C2 0.5(3) .
F5 C6 C1 B 2.8(4) .
C5 C6 C1 B -176.7(2) .
F1 C2 C1 C6 178.92(19) .
C3 C2 C1 C6 0.4(3) .
F1 C2 C1 B -3.5(3) .
C3 C2 C1 B 178.0(2) .
C21 O1 B N1 43.8(2) .
C21 O1 B C7 161.07(16) .
C21 O1 B C1 -74.6(2) .
C19 N1 B O1 -37.8(3) .
C13 N1 B O1 141.21(19) .
C19 N1 B C7 -152.01(19) .
C13 N1 B C7 27.0(3) .
C19 N1 B C1 78.2(2) .
C13 N1 B C1 -102.8(2) .
C8B C7 B O1 -41.8(4) .
C12 C7 B O1 127.6(2) .
C8A C7 B O1 -57.2(10) .
C8B C7 B N1 72.4(4) .
C12 C7 B N1 -118.2(2) .
C8A C7 B N1 57.0(10) .
C8B C7 B C1 -160.5(4) .
C12 C7 B C1 8.9(3) .
C8A C7 B C1 -175.9(10) .
C6 C1 B O1 122.5(2) .
C2 C1 B O1 -54.6(3) .
C6 C1 B N1 7.3(3) .
C2 C1 B N1 -169.77(19) .
C6 C1 B C7 -119.5(2) .
C2 C1 B C7 63.4(3) .
C19 N1 C13 C14 -136.2(2) .
B N1 C13 C14 44.8(3) .
C19 N1 C13 C18 44.1(3) .
B N1 C13 C18 -134.9(2) .
F1 C2 C3 F2 0.6(3) .
C1 C2 C3 F2 179.1(2) .
F1 C2 C3 C4 -179.3(2) .
C1 C2 C3 C4 -0.7(4) .
F3 C4 C3 F2 0.7(3) .
C5 C4 C3 F2 -179.7(2) .
F3 C4 C3 C2 -179.5(2) .
C5 C4 C3 C2 0.1(4) .
F3 C4 C5 F4 0.2(4) .
C3 C4 C5 F4 -179.4(2) .
F3 C4 C5 C6 -179.7(2) .
C3 C4 C5 C6 0.7(4) .
F5 C6 C5 F4 -0.5(3) .
C1 C6 C5 F4 179.1(2) .
F5 C6 C5 C4 179.3(2) .
C1 C6 C5 C4 -1.1(4) .
C14 C15 C16 C17 0.4(4) .
C13 N1 C19 C20 -168.4(2) .
B N1 C19 C20 10.7(3) .
F8B C10B C11 F9 5.0(7) .
C9B C10B C11 F9 -177.7(4) .
F8B C10B C11 C12 178.4(4) .
C9B C10B C11 C12 -4.2(7) .
F8B C10B C11 C10A -123(5) .
C9B C10B C11 C10A 54(4) .
F10 C12 C11 C10B -175.5(4) .
C7 C12 C11 C10B 4.8(5) .
F10 C12 C11 F9 -2.4(3) .
C7 C12 C11 F9 178.0(2) .
F10 C12 C11 C10A 170.0(7) .
C7 C12 C11 C10A -9.7(7) .
C9A C10A C11 C10B -125(5) .
F8A C10A C11 C10B 55(4) .
C9A C10A C11 F9 175.8(9) .
F8A C10A C11 F9 -4.9(14) .
C9A C10A C11 C12 3.8(15) .
F8A C10A C11 C12 -177.0(8) .
C14 C13 C18 C17 1.4(4) .
N1 C13 C18 C17 -178.9(2) .
O1 C21 C20 C24 -179.3(2) .
C22 C21 C20 C24 -2.8(3) .
O1 C21 C20 C19 -9.7(3) .
C22 C21 C20 C19 166.72(19) .
N1 C19 C20 C21 15.2(3) .
N1 C19 C20 C24 -175.3(2) .
C18 C13 C14 C15 -1.3(4) .
N1 C13 C14 C15 178.9(2) .
C16 C15 C14 C13 0.5(4) .
C15 C16 C17 C18 -0.3(4) .
C13 C18 C17 C16 -0.6(4) .
C22 C23 C24 C20 0.5(4) 3_655
C21 C20 C24 C23 1.4(4) .
C19 C20 C24 C23 -167.7(2) .
