#------------------------------------------------------------------------------
#$Date: 2020-03-27 01:52:02 +0200 (Fri, 27 Mar 2020) $
#$Revision: 249748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134558.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_4134558
loop_
_publ_author_name
'Ning, YingYing'
'Liu, Yi-Wei'
'Yang, Zi-Shu'
'Yao, Yuhang'
'Kang, Lei'
'Sessler, Jonathan L.'
'Zhang, Jun-Long'
_publ_section_title
;
 Split and Use: Structural Isomers for Diagnosis and Therapy.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01155
_journal_year                    2020
_chemical_formula_sum            'C48 H12 Cl9 F24 N5 O4'
_chemical_formula_weight         1497.68
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.232(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3562(6)
_cell_length_b                   10.8491(4)
_cell_length_c                   30.2782(10)
_cell_measurement_reflns_used    8116
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      27.5490
_cell_measurement_theta_min      2.3090
_cell_volume                     5372.8(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180.00(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32733
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.253
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         10949
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0501
_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)+(0.0422P)²+5.7385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7844
_reflns_number_total             10949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01155_si_003.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4134558
_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+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
Cl1 Cl 0.65493(6) 0.13113(8) 0.65950(3) 0.0472(2) Uani 1 1 d . . . . .
Cl2 Cl 0.60110(6) 0.06388(8) 0.57155(3) 0.0487(2) Uani 1 1 d . . . . .
Cl3 Cl 0.75922(8) -0.00849(15) 0.60317(4) 0.1020(5) Uani 1 1 d . . . . .
C46 C 0.6582(2) 0.0186(3) 0.61791(10) 0.0417(8) Uani 1 1 d . . . . .
H46 H 0.6350 -0.0580 0.6295 0.050 Uiso 1 1 calc R U . . .
Cl4 Cl 0.61448(11) 0.22791(13) 0.86353(5) 0.1159(6) Uani 1 1 d . . . . .
Cl5 Cl 0.60913(7) 0.11299(10) 0.77795(3) 0.0688(3) Uani 1 1 d . . . . .
Cl6 Cl 0.49417(7) 0.30549(12) 0.80004(4) 0.0744(3) Uani 1 1 d . . . . .
C47 C 0.5524(3) 0.1812(4) 0.82034(12) 0.0579(10) Uani 1 1 d . . . . .
H47 H 0.5145 0.1191 0.8317 0.069 Uiso 1 1 calc R U . . .
Cl7 Cl 1.04736(6) 0.30860(12) 0.77759(3) 0.0705(3) Uani 1 1 d . . . . .
Cl8 Cl 1.12129(8) 0.38608(14) 0.69605(4) 0.0932(5) Uani 1 1 d . . . . .
Cl9 Cl 1.03653(8) 0.15383(11) 0.69970(4) 0.0783(3) Uani 1 1 d . . . . .
C48 C 1.0400(2) 0.3051(4) 0.71976(11) 0.0539(10) Uani 1 1 d . . . . .
H48 H 0.9890 0.3463 0.7112 0.065 Uiso 1 1 calc R U . . .
F1 F 0.47614(10) 0.56942(14) 0.63175(6) 0.0364(4) Uani 1 1 d . . . . .
F2 F 0.37806(10) 0.46077(15) 0.57749(5) 0.0336(4) Uani 1 1 d . . . . .
F3 F 0.88589(10) 0.21090(16) 0.39231(5) 0.0339(4) Uani 1 1 d . . . . .
F4 F 0.98942(9) 0.23737(16) 0.46926(5) 0.0345(4) Uani 1 1 d . . . . .
F5 F 0.34953(11) 0.45757(14) 0.48589(6) 0.0363(4) Uani 1 1 d . . . . .
F6 F 0.19421(11) 0.39028(16) 0.46726(6) 0.0451(5) Uani 1 1 d . . . . .
F7 F 0.14663(10) 0.15291(16) 0.47876(6) 0.0393(4) Uani 1 1 d . . . . .
F8 F 0.25335(10) -0.01567(14) 0.51054(6) 0.0363(4) Uani 1 1 d . . . . .
F9 F 0.40902(10) 0.05077(13) 0.52977(5) 0.0299(4) Uani 1 1 d . . . . .
F10 F 0.73291(13) 0.40465(16) 0.35175(6) 0.0483(5) Uani 1 1 d . . . . .
F11 F 0.78362(15) 0.3351(2) 0.27100(6) 0.0644(6) Uani 1 1 d . . . . .
F12 F 0.80108(13) 0.0922(2) 0.25133(6) 0.0576(6) Uani 1 1 d . . . . .
F13 F 0.76159(12) -0.08143(17) 0.31284(6) 0.0504(5) Uani 1 1 d . . . . .
F14 F 0.70699(11) -0.01171(14) 0.39267(5) 0.0351(4) Uani 1 1 d . . . . .
F15 F 0.99817(12) 0.50365(16) 0.55121(8) 0.0546(6) Uani 1 1 d . . . . .
F16 F 1.15765(12) 0.47368(19) 0.57296(8) 0.0638(6) Uani 1 1 d . . . . .
F17 F 1.21453(11) 0.24894(19) 0.59505(7) 0.0504(5) Uani 1 1 d . . . . .
F18 F 1.11299(13) 0.05106(18) 0.59384(9) 0.0683(7) Uani 1 1 d . . . . .
F19 F 0.95468(12) 0.07980(16) 0.57100(8) 0.0598(6) Uani 1 1 d . . . . .
F20 F 0.64074(12) 0.71226(14) 0.63229(5) 0.0394(4) Uani 1 1 d . . . . .
F21 F 0.65291(13) 0.85168(16) 0.70587(7) 0.0519(5) Uani 1 1 d . . . . .
F22 F 0.66779(12) 0.74330(18) 0.78609(6) 0.0503(5) Uani 1 1 d . . . . .
F23 F 0.67442(12) 0.49347(18) 0.79245(5) 0.0469(5) Uani 1 1 d . . . . .
F24 F 0.66519(11) 0.35410(14) 0.71915(5) 0.0358(4) Uani 1 1 d . . . . .
O1 O 0.48999(11) 0.21880(17) 0.44488(6) 0.0237(4) Uani 1 1 d . . . . .
O2 O 0.54047(12) 0.15704(18) 0.37894(6) 0.0302(5) Uani 1 1 d . . . . .
O3 O 0.79074(11) 0.43636(17) 0.64572(6) 0.0245(4) Uani 1 1 d . . . . .
O4 O 0.92610(12) 0.3958(2) 0.64353(6) 0.0358(5) Uani 1 1 d . . . . .
N1 N 0.57160(13) 0.36750(19) 0.57078(7) 0.0184(5) Uani 1 1 d D . . . .
H1 H 0.6156(13) 0.346(2) 0.5552(8) 0.022 Uiso 1 1 d D U . . .
N2 N 0.60558(13) 0.27373(19) 0.48144(7) 0.0187(5) Uani 1 1 d . . . . .
N3 N 0.78099(13) 0.2839(2) 0.48991(7) 0.0194(5) Uani 1 1 d D . . . .
H3 H 0.7374(13) 0.298(2) 0.5070(8) 0.023 Uiso 1 1 d D U . . .
N4 N 0.74847(13) 0.36607(19) 0.57884(7) 0.0188(5) Uani 1 1 d . . . . .
N5 N 0.45786(15) 0.2541(2) 0.65392(7) 0.0296(6) Uani 1 1 d . . . . .
C1 C 0.57817(16) 0.4251(2) 0.61092(8) 0.0188(5) Uani 1 1 d . . . . .
C2 C 0.49252(17) 0.4450(2) 0.62871(9) 0.0230(6) Uani 1 1 d . . . . .
C3 C 0.43623(16) 0.3803(2) 0.59380(8) 0.0206(6) Uani 1 1 d . . . . .
C4 C 0.49386(15) 0.3413(2) 0.55743(8) 0.0177(5) Uani 1 1 d . . . . .
C5 C 0.39761(18) 0.2746(3) 0.61936(9) 0.0289(7) Uani 1 1 d . . . . .
H5A H 0.3451 0.2980 0.6315 0.035 Uiso 1 1 calc R U . . .
H5B H 0.3908 0.2021 0.6010 0.035 Uiso 1 1 calc R U . . .
C6 C 0.47419(18) 0.3763(3) 0.67131(9) 0.0319(7) Uani 1 1 d . . . . .
H6A H 0.5208 0.3764 0.6913 0.038 Uiso 1 1 calc R U . . .
H6B H 0.4269 0.4102 0.6863 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4343(2) 0.1611(3) 0.68632(11) 0.0497(9) Uani 1 1 d . . . . .
H7A H 0.4773 0.1518 0.7078 0.075 Uiso 1 1 calc R U . . .
H7B H 0.4251 0.0839 0.6717 0.075 Uiso 1 1 calc R U . . .
H7C H 0.3851 0.1866 0.7009 0.075 Uiso 1 1 calc R U . . .
C8 C 0.47066(16) 0.2900(2) 0.51813(8) 0.0185(5) Uani 1 1 d . . . . .
C9 C 0.52672(16) 0.2621(2) 0.48301(8) 0.0184(5) Uani 1 1 d . . . . .
C10 C 0.55373(16) 0.1998(2) 0.41457(8) 0.0219(6) Uani 1 1 d . . . . .
C11 C 0.62751(16) 0.2383(2) 0.43872(8) 0.0189(5) Uani 1 1 d . . . . .
C12 C 0.70427(16) 0.2348(2) 0.42135(8) 0.0187(5) Uani 1 1 d . . . . .
C13 C 0.77754(16) 0.2557(2) 0.44586(8) 0.0195(6) Uani 1 1 d . . . . .
C14 C 0.85927(17) 0.2369(2) 0.43315(8) 0.0235(6) Uani 1 1 d . . . . .
C15 C 0.90850(16) 0.2497(2) 0.46913(9) 0.0238(6) Uani 1 1 d . . . . .
C16 C 0.85939(16) 0.2803(2) 0.50549(8) 0.0215(6) Uani 1 1 d . . . . .
C17 C 0.88385(16) 0.3079(2) 0.54933(8) 0.0205(6) Uani 1 1 d . . . . .
C18 C 0.83259(16) 0.3490(2) 0.58193(8) 0.0198(6) Uani 1 1 d . . . . .
C19 C 0.86089(17) 0.3919(3) 0.62553(9) 0.0247(6) Uani 1 1 d . . . . .
C20 C 0.72738(16) 0.4169(2) 0.61625(8) 0.0197(6) Uani 1 1 d . . . . .
C21 C 0.64903(16) 0.4541(2) 0.63207(8) 0.0193(6) Uani 1 1 d . . . . .
C22 C 0.38321(16) 0.2569(2) 0.50958(8) 0.0192(5) Uani 1 1 d . . . . .
C23 C 0.32674(17) 0.3402(2) 0.49314(9) 0.0250(6) Uani 1 1 d . . . . .
C24 C 0.24763(17) 0.3071(3) 0.48293(9) 0.0270(6) Uani 1 1 d . . . . .
C25 C 0.22282(16) 0.1870(3) 0.48889(9) 0.0257(6) Uani 1 1 d . . . . .
C26 C 0.27765(17) 0.1013(2) 0.50513(9) 0.0244(6) Uani 1 1 d . . . . .
C27 C 0.35619(16) 0.1370(2) 0.51490(8) 0.0207(6) Uani 1 1 d . . . . .
C28 C 0.71837(16) 0.1980(2) 0.37427(8) 0.0223(6) Uani 1 1 d . . . . .
C29 C 0.73692(19) 0.2840(3) 0.34221(9) 0.0306(7) Uani 1 1 d . . . . .
C30 C 0.7642(2) 0.2489(3) 0.30089(9) 0.0380(8) Uani 1 1 d . . . . .
C31 C 0.77227(19) 0.1262(3) 0.29105(9) 0.0375(8) Uani 1 1 d . . . . .
C32 C 0.75251(18) 0.0381(3) 0.32178(9) 0.0321(7) Uani 1 1 d . . . . .
C33 C 0.72510(17) 0.0753(3) 0.36278(9) 0.0253(6) Uani 1 1 d . . . . .
C34 C 0.97257(16) 0.2922(2) 0.56037(8) 0.0223(6) Uani 1 1 d . . . . .
C35 C 1.02600(18) 0.3907(3) 0.56084(10) 0.0298(7) Uani 1 1 d . . . . .
C36 C 1.10686(18) 0.3766(3) 0.57229(10) 0.0332(7) Uani 1 1 d . . . . .
C37 C 1.13567(17) 0.2624(3) 0.58371(10) 0.0329(7) Uani 1 1 d . . . . .
C38 C 1.08469(19) 0.1627(3) 0.58314(11) 0.0362(7) Uani 1 1 d . . . . .
C39 C 1.00398(18) 0.1783(3) 0.57144(10) 0.0310(7) Uani 1 1 d . . . . .
C40 C 0.64979(16) 0.5287(2) 0.67366(8) 0.0214(6) Uani 1 1 d . . . . .
C41 C 0.64771(18) 0.6563(3) 0.67164(9) 0.0269(6) Uani 1 1 d . . . . .
C42 C 0.65440(19) 0.7283(3) 0.70903(10) 0.0332(7) Uani 1 1 d . . . . .
C43 C 0.66328(18) 0.6736(3) 0.74968(10) 0.0337(7) Uani 1 1 d . . . . .
C44 C 0.66629(18) 0.5473(3) 0.75292(9) 0.0311(7) Uani 1 1 d . . . . .
C45 C 0.66050(17) 0.4767(3) 0.71515(9) 0.0257(6) 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 0.0033 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'
F F 0.0171 0.0103 '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
Cl3 C46 Cl2 110.25(18) . . ?
Cl3 C46 Cl1 109.5(2) . . ?
Cl2 C46 Cl1 111.22(17) . . ?
Cl3 C46 H46 108.6 . . ?
Cl2 C46 H46 108.6 . . ?
Cl1 C46 H46 108.6 . . ?
Cl4 C47 Cl5 111.6(2) . . ?
Cl4 C47 Cl6 110.8(2) . . ?
Cl5 C47 Cl6 110.8(2) . . ?
Cl4 C47 H47 107.8 . . ?
Cl5 C47 H47 107.8 . . ?
Cl6 C47 H47 107.8 . . ?
Cl9 C48 Cl8 110.6(2) . . ?
Cl9 C48 Cl7 111.6(2) . . ?
Cl8 C48 Cl7 110.4(2) . . ?
Cl9 C48 H48 108.0 . . ?
Cl8 C48 H48 108.0 . . ?
Cl7 C48 H48 108.0 . . ?
C9 O1 C10 105.91(19) . . ?
C20 O3 C19 106.35(19) . . ?
C4 N1 C1 115.3(2) . . ?
C4 N1 H1 122.8(18) . . ?
C1 N1 H1 121.9(18) . . ?
C9 N2 C11 105.4(2) . . ?
C16 N3 C13 111.4(2) . . ?
C16 N3 H3 123.7(18) . . ?
C13 N3 H3 124.7(18) . . ?
C20 N4 C18 105.2(2) . . ?
C6 N5 C5 104.2(2) . . ?
C6 N5 C7 115.8(2) . . ?
C5 N5 C7 114.2(2) . . ?
C21 C1 N1 126.0(2) . . ?
C21 C1 C2 125.9(2) . . ?
N1 C1 C2 108.1(2) . . ?
F1 C2 C1 110.0(2) . . ?
F1 C2 C6 112.6(2) . . ?
C1 C2 C6 114.6(2) . . ?
F1 C2 C3 111.7(2) . . ?
C1 C2 C3 103.8(2) . . ?
C6 C2 C3 103.6(2) . . ?
F2 C3 C4 110.3(2) . . ?
F2 C3 C5 111.8(2) . . ?
C4 C3 C5 114.8(2) . . ?
F2 C3 C2 111.2(2) . . ?
C4 C3 C2 104.5(2) . . ?
C5 C3 C2 103.8(2) . . ?
N1 C4 C8 126.8(2) . . ?
N1 C4 C3 108.0(2) . . ?
C8 C4 C3 125.2(2) . . ?
N5 C5 C3 101.5(2) . . ?
N5 C5 H5A 111.5 . . ?
C3 C5 H5A 111.5 . . ?
N5 C5 H5B 111.5 . . ?
C3 C5 H5B 111.5 . . ?
H5A C5 H5B 109.3 . . ?
N5 C6 C2 100.2(2) . . ?
N5 C6 H6A 111.7 . . ?
C2 C6 H6A 111.7 . . ?
N5 C6 H6B 111.7 . . ?
C2 C6 H6B 111.7 . . ?
H6A C6 H6B 109.5 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 C9 123.6(2) . . ?
C4 C8 C22 120.7(2) . . ?
C9 C8 C22 115.7(2) . . ?
N2 C9 O1 115.6(2) . . ?
N2 C9 C8 130.0(2) . . ?
O1 C9 C8 114.4(2) . . ?
O2 C10 O1 121.0(2) . . ?
O2 C10 C11 135.0(3) . . ?
O1 C10 C11 104.0(2) . . ?
C12 C11 N2 127.2(2) . . ?
C12 C11 C10 123.8(2) . . ?
N2 C11 C10 109.0(2) . . ?
C11 C12 C13 124.6(2) . . ?
C11 C12 C28 121.3(2) . . ?
C13 C12 C28 113.9(2) . . ?
N3 C13 C14 105.3(2) . . ?
N3 C13 C12 125.0(2) . . ?
C14 C13 C12 129.2(2) . . ?
F3 C14 C15 124.5(2) . . ?
F3 C14 C13 126.5(2) . . ?
C15 C14 C13 109.0(2) . . ?
F4 C15 C14 125.3(2) . . ?
F4 C15 C16 126.4(2) . . ?
C14 C15 C16 108.3(2) . . ?
N3 C16 C15 106.0(2) . . ?
N3 C16 C17 125.4(2) . . ?
C15 C16 C17 128.6(2) . . ?
C18 C17 C16 124.9(2) . . ?
C18 C17 C34 118.1(2) . . ?
C16 C17 C34 117.1(2) . . ?
C17 C18 N4 127.0(2) . . ?
C17 C18 C19 123.8(2) . . ?
N4 C18 C19 109.0(2) . . ?
O4 C19 O3 121.6(2) . . ?
O4 C19 C18 134.1(3) . . ?
O3 C19 C18 104.3(2) . . ?
N4 C20 O3 115.1(2) . . ?
N4 C20 C21 130.6(2) . . ?
O3 C20 C21 114.3(2) . . ?
C1 C21 C20 122.8(2) . . ?
C1 C21 C40 121.7(2) . . ?
C20 C21 C40 115.5(2) . . ?
C23 C22 C27 116.3(2) . . ?
C23 C22 C8 122.8(2) . . ?
C27 C22 C8 120.7(2) . . ?
F5 C23 C24 118.1(2) . . ?
F5 C23 C22 119.5(2) . . ?
C24 C23 C22 122.5(3) . . ?
F6 C24 C23 121.0(3) . . ?
F6 C24 C25 119.4(3) . . ?
C23 C24 C25 119.6(2) . . ?
F7 C25 C24 120.5(2) . . ?
F7 C25 C26 120.0(2) . . ?
C24 C25 C26 119.5(3) . . ?
F8 C26 C27 121.2(2) . . ?
F8 C26 C25 119.2(2) . . ?
C27 C26 C25 119.5(2) . . ?
F9 C27 C26 118.3(2) . . ?
F9 C27 C22 119.1(2) . . ?
C26 C27 C22 122.6(2) . . ?
C33 C28 C29 117.2(2) . . ?
C33 C28 C12 120.6(2) . . ?
C29 C28 C12 121.5(2) . . ?
F10 C29 C28 119.8(2) . . ?
F10 C29 C30 118.7(3) . . ?
C28 C29 C30 121.4(3) . . ?
F11 C30 C31 120.5(3) . . ?
F11 C30 C29 119.8(3) . . ?
C31 C30 C29 119.8(3) . . ?
F12 C31 C30 119.7(3) . . ?
F12 C31 C32 119.9(3) . . ?
C30 C31 C32 120.4(3) . . ?
F13 C32 C31 120.9(3) . . ?
F13 C32 C33 120.2(3) . . ?
C31 C32 C33 118.9(3) . . ?
F14 C33 C28 119.4(2) . . ?
F14 C33 C32 118.3(2) . . ?
C28 C33 C32 122.3(3) . . ?
C39 C34 C35 117.1(3) . . ?
C39 C34 C17 121.0(2) . . ?
C35 C34 C17 121.8(2) . . ?
F15 C35 C36 118.9(3) . . ?
F15 C35 C34 119.4(3) . . ?
C36 C35 C34 121.7(3) . . ?
F16 C36 C37 119.6(3) . . ?
F16 C36 C35 120.8(3) . . ?
C37 C36 C35 119.6(3) . . ?
F17 C37 C38 120.2(3) . . ?
F17 C37 C36 119.5(3) . . ?
C38 C37 C36 120.2(3) . . ?
F18 C38 C37 120.3(3) . . ?
F18 C38 C39 120.3(3) . . ?
C37 C38 C39 119.4(3) . . ?
F19 C39 C38 118.8(3) . . ?
F19 C39 C34 119.3(3) . . ?
C38 C39 C34 121.9(3) . . ?
C41 C40 C45 116.7(2) . . ?
C41 C40 C21 120.2(2) . . ?
C45 C40 C21 122.9(2) . . ?
F20 C41 C42 118.6(3) . . ?
F20 C41 C40 119.6(2) . . ?
C42 C41 C40 121.8(3) . . ?
F21 C42 C43 119.7(3) . . ?
F21 C42 C41 120.3(3) . . ?
C43 C42 C41 119.9(3) . . ?
F22 C43 C42 120.0(3) . . ?
F22 C43 C44 120.2(3) . . ?
C42 C43 C44 119.9(3) . . ?
F23 C44 C43 120.1(3) . . ?
F23 C44 C45 120.4(3) . . ?
C43 C44 C45 119.5(3) . . ?
F24 C45 C44 118.3(2) . . ?
F24 C45 C40 119.5(2) . . ?
C44 C45 C40 122.2(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
Cl1 C46 1.755(3) . ?
Cl2 C46 1.753(3) . ?
Cl3 C46 1.738(4) . ?
C46 H46 0.9800 . ?
Cl4 C47 1.728(4) . ?
Cl5 C47 1.750(4) . ?
Cl6 C47 1.761(4) . ?
C47 H47 0.9800 . ?
Cl7 C48 1.755(4) . ?
Cl8 C48 1.750(4) . ?
Cl9 C48 1.751(4) . ?
C48 H48 0.9800 . ?
F1 C2 1.379(3) . ?
F2 C3 1.381(3) . ?
F3 C14 1.343(3) . ?
F4 C15 1.330(3) . ?
F5 C23 1.346(3) . ?
F6 C24 1.341(3) . ?
F7 C25 1.334(3) . ?
F8 C26 1.340(3) . ?
F9 C27 1.349(3) . ?
F10 C29 1.342(3) . ?
F11 C30 1.341(4) . ?
F12 C31 1.345(3) . ?
F13 C32 1.333(3) . ?
F14 C33 1.342(3) . ?
F15 C35 1.339(3) . ?
F16 C36 1.342(3) . ?
F17 C37 1.341(3) . ?
F18 C38 1.336(3) . ?
F19 C39 1.339(3) . ?
F20 C41 1.342(3) . ?
F21 C42 1.342(3) . ?
F22 C43 1.339(3) . ?
F23 C44 1.338(3) . ?
F24 C45 1.338(3) . ?
O1 C9 1.382(3) . ?
O1 C10 1.407(3) . ?
O2 C10 1.193(3) . ?
O3 C20 1.381(3) . ?
O3 C19 1.389(3) . ?
O4 C19 1.197(3) . ?
N1 C4 1.363(3) . ?
N1 C1 1.371(3) . ?
N1 H1 0.894(17) . ?
N2 C9 1.297(3) . ?
N2 C11 1.398(3) . ?
N3 C16 1.365(3) . ?
N3 C13 1.369(3) . ?
N3 H3 0.895(17) . ?
N4 C20 1.307(3) . ?
N4 C18 1.391(3) . ?
N5 C6 1.451(4) . ?
N5 C5 1.452(4) . ?
N5 C7 1.460(4) . ?
C1 C21 1.359(4) . ?
C1 C2 1.518(4) . ?
C2 C6 1.521(4) . ?
C2 C3 1.565(4) . ?
C3 C4 1.513(3) . ?
C3 C5 1.522(4) . ?
C4 C8 1.366(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.439(3) . ?
C8 C22 1.496(4) . ?
C10 C11 1.469(4) . ?
C11 C12 1.364(4) . ?
C12 C13 1.425(4) . ?
C12 C28 1.499(3) . ?
C13 C14 1.407(4) . ?
C14 C15 1.359(4) . ?
C15 C16 1.405(4) . ?
C16 C17 1.417(3) . ?
C17 C18 1.372(4) . ?
C17 C34 1.497(4) . ?
C18 C19 1.473(4) . ?
C20 C21 1.428(4) . ?
C21 C40 1.497(3) . ?
C22 C23 1.383(4) . ?
C22 C27 1.384(4) . ?
C23 C24 1.377(4) . ?
C24 C25 1.378(4) . ?
C25 C26 1.380(4) . ?
C26 C27 1.373(4) . ?
C28 C33 1.380(4) . ?
C28 C29 1.382(4) . ?
C29 C30 1.383(4) . ?
C30 C31 1.370(5) . ?
C31 C32 1.374(4) . ?
C32 C33 1.382(4) . ?
C34 C39 1.379(4) . ?
C34 C35 1.380(4) . ?
C35 C36 1.374(4) . ?
C36 C37 1.369(4) . ?
C37 C38 1.366(4) . ?
C38 C39 1.376(4) . ?
C40 C41 1.386(4) . ?
C40 C45 1.387(4) . ?
C41 C42 1.380(4) . ?
C42 C43 1.373(4) . ?
C43 C44 1.375(4) . ?
C44 C45 1.379(4) . ?
