#------------------------------------------------------------------------------
#$Date: 2020-05-28 02:25:51 +0300 (Thu, 28 May 2020) $
#$Revision: 252406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/84/4038422.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_4038422
loop_
_publ_author_name
'Zhao, Hongyan'
'Cao, Lei'
'Huang, Shiqing'
'Ma, Chenxing'
'Chang, Yunhao'
'Feng, Kai'
'Zhao, Liang-Liang'
'Zhao, Peng'
'Yan, Xiaoyu'
_publ_section_title
;
 Synthesis, Structure, and Photophysical Properties of
 m-Phenylene-Embedded Cycloparaphenylene Nanorings.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00232
_journal_year                    2020
_chemical_formula_moiety         '3(C H Cl3), C54 H24 F12'
_chemical_formula_sum            'C57 H27 Cl9 F12'
_chemical_formula_weight         1258.84
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-05-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.355(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9861(11)
_cell_length_b                   30.620(4)
_cell_length_c                   21.680(2)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.936
_cell_measurement_theta_min      2.207
_cell_volume                     5286.2(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            69503
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.21
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1684 before and 0.0994 after correction. The Ratio of minimum to maximum transmission is 0.7304. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0367P)²+14.1450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                7542
_reflns_number_total             12168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0c00232_si_004.cif
_cod_data_source_block           mo_zhy2019052106_0m
_cod_database_code               4038422
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C024(H024), C025(H025), C026(H026)
2.b Aromatic/amide H refined with riding coordinates:
 C010(H010), C011(H011), C012(H012), C014(H014), C016(H016), C01D(H01D),
 C01E(H01E), C01K(H01K), C01L(H01L), C01M(H01M), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C020(H020), C021(H021), C022(H022), C023(H023)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cl01 Cl 0.3850(2) 0.55017(4) 0.69482(7) 0.0680(4) Uani 1 d . . .
Cl02 Cl 0.38179(19) 0.81422(5) 0.75862(7) 0.0657(4) Uani 1 d . . .
Cl03 Cl 0.08915(18) 0.60291(5) 0.69932(7) 0.0650(4) Uani 1 d . . .
Cl04 Cl 0.3687(2) 0.63415(5) 0.63558(6) 0.0723(4) Uani 1 d . . .
Cl05 Cl 0.3021(2) 0.68789(5) 0.81602(7) 0.0727(5) Uani 1 d . . .
Cl06 Cl 0.3380(3) 0.60280(5) 0.86964(7) 0.0907(6) Uani 1 d . . .
Cl07 Cl 0.2507(3) 0.67517(8) 0.94431(8) 0.1085(7) Uani 1 d . . .
Cl08 Cl 0.4177(3) 0.79771(7) 0.88892(8) 0.1100(8) Uani 1 d . . .
Cl09 Cl 0.6237(3) 0.86153(6) 0.83639(10) 0.1117(8) Uani 1 d . . .
F00A F 0.0578(3) 0.53506(7) 0.81930(10) 0.0335(5) Uani 1 d . . .
F00B F 0.0314(3) 0.41280(7) 0.94832(10) 0.0358(6) Uani 1 d . . .
F00C F -0.3272(3) 0.53110(7) 0.97212(10) 0.0346(5) Uani 1 d . . .
F00D F -0.2091(3) 0.45239(7) 1.00836(9) 0.0365(6) Uani 1 d . . .
F00E F 1.1419(3) 0.46422(7) 0.60724(11) 0.0371(6) Uani 1 d . . .
F00F F 1.3143(3) 0.51984(8) 0.54027(11) 0.0389(6) Uani 1 d . . .
F00G F 1.1710(3) 0.59449(8) 0.49601(11) 0.0397(6) Uani 1 d . . .
F00H F 0.6731(3) 0.55645(8) 0.58367(12) 0.0409(6) Uani 1 d . . .
F00I F -0.2710(3) 0.86474(7) 0.67680(11) 0.0390(6) Uani 1 d . . .
F00J F 0.1128(3) 0.87171(7) 0.52556(11) 0.0406(6) Uani 1 d . . .
F00K F -0.1362(3) 0.90730(7) 0.58448(12) 0.0432(6) Uani 1 d . . .
F00L F 0.1037(3) 0.74906(7) 0.65499(12) 0.0498(7) Uani 1 d . . .
C00M C 0.0544(5) 0.47337(11) 0.88240(16) 0.0246(8) Uani 1 d . . .
C00N C 0.5903(5) 0.45033(11) 0.72632(17) 0.0255(8) Uani 1 d . . .
C00O C -0.2030(5) 0.51330(11) 0.94203(16) 0.0233(8) Uani 1 d . . .
C00P C -0.2405(5) 0.66384(12) 0.82247(17) 0.0257(8) Uani 1 d . . .
C00Q C 0.9009(5) 0.50835(12) 0.59712(17) 0.0265(8) Uani 1 d . . .
C00R C -0.0217(5) 0.45302(11) 0.92978(16) 0.0254(8) Uani 1 d . . .
C00S C 0.4648(5) 0.44633(11) 0.77329(17) 0.0245(8) Uani 1 d . . .
C00T C -0.1470(5) 0.47256(12) 0.96039(15) 0.0255(8) Uani 1 d . . .
C00U C -0.0118(5) 0.51424(12) 0.86614(16) 0.0247(8) Uani 1 d . . .
C00V C 1.0655(5) 0.50090(12) 0.58514(17) 0.0271(9) Uani 1 d . . .
C00W C -0.1396(5) 0.53541(11) 0.89346(16) 0.0247(8) Uani 1 d . . .
C00X C 0.2019(5) 0.45755(11) 0.85048(16) 0.0259(8) Uani 1 d . . .
C00Y C 0.8026(5) 0.48160(12) 0.63912(17) 0.0264(8) Uani 1 d . . .
C00Z C -0.1545(5) 0.77754(12) 0.71739(18) 0.0287(9) Uani 1 d . . .
C010 C 0.5383(5) 0.45085(12) 0.66402(17) 0.0278(8) Uani 1 d . . .
H010 H 0.4295 0.4404 0.6507 0.033 Uiso 1 calc . . R
C011 C -0.3303(5) 0.71668(12) 0.73826(17) 0.0281(9) Uani 1 d . . .
H011 H -0.4243 0.6987 0.7265 0.034 Uiso 1 calc . . R
C012 C -0.2447(5) 0.58557(12) 0.80915(18) 0.0290(9) Uani 1 d . . .
H012 H -0.2637 0.5609 0.7830 0.035 Uiso 1 calc . . R
C013 C -0.2322(5) 0.70748(12) 0.79245(17) 0.0251(8) Uani 1 d . . .
C014 C -0.2928(5) 0.75164(12) 0.70120(18) 0.0293(9) Uani 1 d . . .
H014 H -0.3621 0.7578 0.6647 0.035 Uiso 1 calc . . R
C015 C -0.0751(5) 0.86814(11) 0.60260(17) 0.0271(9) Uani 1 d . . .
C016 C 0.8624(5) 0.47640(12) 0.70051(18) 0.0279(8) Uani 1 d . . .
H016 H 0.9757 0.4835 0.7131 0.033 Uiso 1 calc . . R
C017 C -0.0843(5) 0.80581(12) 0.66961(17) 0.0277(9) Uani 1 d . . .
C018 C 0.9156(5) 0.57693(12) 0.53825(17) 0.0282(9) Uani 1 d . . .
C019 C 1.1556(5) 0.52917(13) 0.55150(17) 0.0287(9) Uani 1 d . . .
C01A C 0.8324(5) 0.54663(12) 0.57149(18) 0.0290(9) Uani 1 d . . .
C01B C -0.1429(5) 0.84624(12) 0.64988(17) 0.0268(8) Uani 1 d . . .
C01C C 0.4930(5) 0.72787(12) 0.51687(17) 0.0271(8) Uani 1 d . . .
C01D C -0.2021(5) 0.65775(12) 0.88530(17) 0.0301(9) Uani 1 d . . .
H01D H -0.1919 0.6824 0.9119 0.036 Uiso 1 calc . . R
C01E C 0.1890(5) 0.42709(12) 0.80278(18) 0.0277(8) Uani 1 d . . .
H01E H 0.0905 0.4098 0.7964 0.033 Uiso 1 calc . . R
C01F C 0.0533(5) 0.84984(12) 0.57270(17) 0.0273(8) Uani 1 d . . .
C01G C 0.1171(5) 0.80893(12) 0.58853(17) 0.0273(8) Uani 1 d . . .
C01H C 0.6214(5) 0.69316(12) 0.51054(17) 0.0278(9) Uani 1 d . . .
C01I C -0.1939(5) 0.57967(12) 0.87132(17) 0.0261(8) Uani 1 d . . .
C01J C 1.0796(5) 0.56726(13) 0.52855(17) 0.0287(9) Uani 1 d . . .
C01K C -0.1783(5) 0.61597(12) 0.90999(17) 0.0277(9) Uani 1 d . . .
H01K H -0.1515 0.6123 0.9531 0.033 Uiso 1 calc . . R
C01L C 0.6432(5) 0.46648(12) 0.62048(17) 0.0290(9) Uani 1 d . . .
H01L H 0.6054 0.4668 0.5779 0.035 Uiso 1 calc . . R
C01M C 0.4135(5) 0.79741(12) 0.56072(17) 0.0286(9) Uani 1 d . . .
H01M H 0.4455 0.8252 0.5773 0.034 Uiso 1 calc . . R
C01N C 0.8291(5) 0.61904(12) 0.52059(17) 0.0293(9) Uani 1 d . . .
C01O C 0.2470(5) 0.78527(12) 0.55610(18) 0.0281(9) Uani 1 d . . .
C01P C 0.3184(5) 0.42188(12) 0.76465(18) 0.0286(9) Uani 1 d . . .
H01P H 0.3071 0.4012 0.7319 0.034 Uiso 1 calc . . R
C01Q C -0.0675(5) 0.77172(13) 0.77470(18) 0.0325(9) Uani 1 d . . .
H01Q H 0.0188 0.7916 0.7884 0.039 Uiso 1 calc . . R
C01R C -0.1067(5) 0.73700(12) 0.81183(18) 0.0305(9) Uani 1 d . . .
H01R H -0.0471 0.7333 0.8511 0.037 Uiso 1 calc . . R
C01S C -0.2676(5) 0.62707(12) 0.78532(17) 0.0280(9) Uani 1 d . . .
H01S H -0.3025 0.6306 0.7427 0.034 Uiso 1 calc . . R
C01T C 0.5345(5) 0.76924(12) 0.54122(17) 0.0278(8) Uani 1 d . . .
H01T H 0.6488 0.7782 0.5444 0.033 Uiso 1 calc . . R
C01U C 0.3527(5) 0.47973(13) 0.86280(18) 0.0318(9) Uani 1 d . . .
H01U H 0.3670 0.4987 0.8975 0.038 Uiso 1 calc . . R
C01V C 0.4811(5) 0.47416(13) 0.82458(17) 0.0310(9) Uani 1 d . . .
H01V H 0.5833 0.4896 0.8333 0.037 Uiso 1 calc . . R
C01W C 0.7567(5) 0.46087(12) 0.74367(18) 0.0291(9) Uani 1 d . . .
H01W H 0.7987 0.4574 0.7856 0.035 Uiso 1 calc . . R
C01X C 0.7705(5) 0.69337(12) 0.54745(19) 0.0320(9) Uani 1 d . . .
H01X H 0.8026 0.7190 0.5699 0.038 Uiso 1 calc . . R
C01Y C 0.8741(5) 0.65703(13) 0.55243(19) 0.0309(9) Uani 1 d . . .
H01Y H 0.9765 0.6582 0.5778 0.037 Uiso 1 calc . . R
C01Z C 0.0455(5) 0.78905(12) 0.63754(19) 0.0315(9) Uani 1 d . . .
C020 C 0.3236(5) 0.71786(13) 0.5078(2) 0.0357(10) Uani 1 d . . .
H020 H 0.2900 0.6913 0.4879 0.043 Uiso 1 calc . . R
C021 C 0.5842(6) 0.65596(13) 0.47417(19) 0.0360(10) Uani 1 d . . .
H021 H 0.4881 0.6559 0.4455 0.043 Uiso 1 calc . . R
C022 C 0.6863(6) 0.61946(13) 0.47966(19) 0.0361(10) Uani 1 d . . .
H022 H 0.6586 0.5944 0.4552 0.043 Uiso 1 calc . . R
C023 C 0.2028(6) 0.74602(14) 0.5272(2) 0.0378(10) Uani 1 d . . .
H023 H 0.0875 0.7384 0.5206 0.045 Uiso 1 calc . . R
C024 C 0.3076(6) 0.60351(14) 0.69833(19) 0.0415(11) Uani 1 d . . .
H024 H 0.3562 0.6174 0.7374 0.050 Uiso 1 calc . . R
C025 C 0.5225(6) 0.81215(14) 0.8246(2) 0.0464(12) Uani 1 d . . .
H025 H 0.6088 0.7893 0.8181 0.056 Uiso 1 calc . . R
C026 C 0.3166(19) 0.6540(3) 0.8784(4) 0.190(7) Uani 1 d . . .
H026 H 0.4385 0.6597 0.8895 0.228 Uiso 1 calc . . R
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'
Cl Cl 0.1484 0.1585 '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'
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
C00R C00M C00U 114.4(3) . . ?
C00R C00M C00X 127.3(3) . . ?
C00U C00M C00X 118.2(3) . . ?
C010 C00N C00S 120.1(3) . . ?
C010 C00N C01W 118.1(4) . . ?
C01W C00N C00S 120.9(3) . . ?
F00C C00O C00T 117.6(3) . . ?
F00C C00O C00W 119.9(3) . . ?
C00T C00O C00W 122.4(4) . . ?
C01D C00P C013 122.4(3) . . ?
C01D C00P C01S 118.2(3) . . ?
C01S C00P C013 118.9(3) . . ?
C00V C00Q C00Y 125.3(3) . . ?
C00V C00Q C01A 114.6(4) . . ?
C01A C00Q C00Y 119.8(3) . . ?
F00B C00R C00M 119.1(3) . . ?
F00B C00R C00T 118.3(3) . . ?
C00T C00R C00M 122.6(3) . . ?
C01P C00S C00N 123.8(3) . . ?
C01P C00S C01V 117.5(4) . . ?
C01V C00S C00N 117.9(3) . . ?
F00D C00T C00O 120.9(4) . . ?
F00D C00T C00R 120.0(3) . . ?
C00O C00T C00R 119.1(3) . . ?
F00A C00U C00M 116.3(3) . . ?
F00A C00U C00W 117.4(3) . . ?
C00W C00U C00M 126.3(3) . . ?
F00E C00V C00Q 118.9(4) . . ?
F00E C00V C019 118.2(3) . . ?
C019 C00V C00Q 122.9(4) . . ?
C00O C00W C01I 125.2(3) . . ?
C00U C00W C00O 115.0(3) . . ?
C00U C00W C01I 119.7(3) . . ?
C01E C00X C00M 123.1(3) . . ?
C01E C00X C01U 119.0(4) . . ?
C01U C00X C00M 117.1(3) . . ?
C016 C00Y C00Q 119.3(3) . . ?
C01L C00Y C00Q 121.3(3) . . ?
C01L C00Y C016 118.9(4) . . ?
C014 C00Z C017 119.4(4) . . ?
C014 C00Z C01Q 119.3(4) . . ?
C01Q C00Z C017 120.5(4) . . ?
C00N C010 H010 119.5 . . ?
C00N C010 C01L 120.9(4) . . ?
C01L C010 H010 119.5 . . ?
C013 C011 H011 119.5 . . ?
C014 C011 H011 119.5 . . ?
C014 C011 C013 120.9(4) . . ?
C01I C012 H012 119.9 . . ?
C01S C012 H012 119.9 . . ?
C01S C012 C01I 120.3(4) . . ?
C011 C013 C00P 120.6(4) . . ?
C01R C013 C00P 120.4(3) . . ?
C01R C013 C011 118.1(3) . . ?
C00Z C014 C011 120.0(4) . . ?
C00Z C014 H014 120.0 . . ?
C011 C014 H014 120.0 . . ?
F00K C015 C01B 120.1(3) . . ?
F00K C015 C01F 119.6(3) . . ?
C01B C015 C01F 120.3(3) . . ?
C00Y C016 H016 119.9 . . ?
C00Y C016 C01W 120.1(4) . . ?
C01W C016 H016 119.9 . . ?
C01B C017 C00Z 126.8(3) . . ?
C01B C017 C01Z 115.1(3) . . ?
C01Z C017 C00Z 117.8(3) . . ?
C01A C018 C01N 118.8(3) . . ?
C01J C018 C01A 116.0(3) . . ?
C01J C018 C01N 124.9(4) . . ?
F00F C019 C00V 120.3(3) . . ?
F00F C019 C01J 120.5(4) . . ?
C00V C019 C01J 119.2(4) . . ?
F00H C01A C00Q 117.1(3) . . ?
F00H C01A C018 116.8(3) . . ?
C018 C01A C00Q 125.9(4) . . ?
F00I C01B C015 118.5(3) . . ?
F00I C01B C017 119.7(3) . . ?
C015 C01B C017 121.8(3) . . ?
C01T C01C C01H 122.3(4) . . ?
C020 C01C C01H 120.0(3) . . ?
C020 C01C C01T 117.0(3) . . ?
C00P C01D H01D 119.5 . . ?
C00P C01D C01K 121.0(3) . . ?
C01K C01D H01D 119.5 . . ?
C00X C01E H01E 119.8 . . ?
C01P C01E C00X 120.4(4) . . ?
C01P C01E H01E 119.8 . . ?
F00J C01F C015 118.5(3) . . ?
F00J C01F C01G 119.7(3) . . ?
C015 C01F C01G 121.7(3) . . ?
C01F C01G C01O 125.5(3) . . ?
C01Z C01G C01F 115.0(3) . . ?
C01Z C01G C01O 119.5(3) . . ?
C01X C01H C01C 120.8(4) . . ?
C01X C01H C021 117.7(4) . . ?
C021 C01H C01C 120.8(4) . . ?
C012 C01I C00W 119.1(3) . . ?
C012 C01I C01K 119.1(3) . . ?
C01K C01I C00W 121.4(3) . . ?
F00G C01J C018 120.6(4) . . ?
F00G C01J C019 118.0(3) . . ?
C018 C01J C019 121.4(4) . . ?
C01D C01K H01K 120.1 . . ?
C01I C01K C01D 119.9(3) . . ?
C01I C01K H01K 120.1 . . ?
C00Y C01L C010 120.2(4) . . ?
C00Y C01L H01L 119.9 . . ?
C010 C01L H01L 119.9 . . ?
C01O C01M H01M 119.9 . . ?
C01O C01M C01T 120.1(4) . . ?
C01T C01M H01M 119.9 . . ?
C01Y C01N C018 119.8(4) . . ?
C01Y C01N C022 118.6(4) . . ?
C022 C01N C018 120.7(4) . . ?
C01M C01O C01G 122.6(4) . . ?
C01M C01O C023 118.5(4) . . ?
C023 C01O C01G 118.3(4) . . ?
C00S C01P H01P 119.4 . . ?
C01E C01P C00S 121.2(3) . . ?
C01E C01P H01P 119.4 . . ?
C00Z C01Q H01Q 120.0 . . ?
C01R C01Q C00Z 120.0(4) . . ?
C01R C01Q H01Q 120.0 . . ?
C013 C01R H01R 119.6 . . ?
C01Q C01R C013 120.9(4) . . ?
C01Q C01R H01R 119.6 . . ?
C00P C01S H01S 119.4 . . ?
C012 C01S C00P 121.2(4) . . ?
C012 C01S H01S 119.4 . . ?
C01C C01T H01T 119.1 . . ?
C01M C01T C01C 121.8(4) . . ?
C01M C01T H01T 119.1 . . ?
C00X C01U H01U 120.1 . . ?
C01V C01U C00X 119.8(4) . . ?
C01V C01U H01U 120.1 . . ?
C00S C01V H01V 119.2 . . ?
C01U C01V C00S 121.7(4) . . ?
C01U C01V H01V 119.2 . . ?
C00N C01W H01W 119.6 . . ?
C016 C01W C00N 120.9(4) . . ?
C016 C01W H01W 119.6 . . ?
C01H C01X H01X 119.2 . . ?
C01H C01X C01Y 121.6(4) . . ?
C01Y C01X H01X 119.2 . . ?
C01N C01Y H01Y 119.9 . . ?
C01X C01Y C01N 120.3(4) . . ?
C01X C01Y H01Y 119.9 . . ?
F00L C01Z C017 116.6(3) . . ?
F00L C01Z C01G 117.3(3) . . ?
C01G C01Z C017 126.1(3) . . ?
C01C C020 H020 119.5 . . ?
C023 C020 C01C 121.0(4) . . ?
C023 C020 H020 119.5 . . ?
C01H C021 H021 119.7 . . ?
C022 C021 C01H 120.6(4) . . ?
C022 C021 H021 119.7 . . ?
C01N C022 H022 119.6 . . ?
C021 C022 C01N 120.8(4) . . ?
C021 C022 H022 119.6 . . ?
C01O C023 H023 119.4 . . ?
C020 C023 C01O 121.2(4) . . ?
C020 C023 H023 119.4 . . ?
Cl01 C024 Cl04 110.2(2) . . ?
Cl01 C024 H024 108.5 . . ?
Cl03 C024 Cl01 110.3(3) . . ?
Cl03 C024 Cl04 110.6(3) . . ?
Cl03 C024 H024 108.5 . . ?
Cl04 C024 H024 108.5 . . ?
Cl02 C025 H025 108.4 . . ?
Cl08 C025 Cl02 110.3(3) . . ?
Cl08 C025 H025 108.4 . . ?
Cl09 C025 Cl02 110.7(3) . . ?
Cl09 C025 Cl08 110.7(3) . . ?
Cl09 C025 H025 108.4 . . ?
Cl05 C026 H026 95.2 . . ?
Cl06 C026 Cl05 120.5(5) . . ?
Cl06 C026 Cl07 121.5(5) . . ?
Cl06 C026 H026 95.2 . . ?
Cl07 C026 Cl05 115.5(4) . . ?
Cl07 C026 H026 95.2 . . ?
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
Cl01 C024 1.750(5) . ?
Cl02 C025 1.752(6) . ?
Cl03 C024 1.747(5) . ?
Cl04 C024 1.752(4) . ?
Cl05 C026 1.702(7) . ?
Cl06 C026 1.589(8) . ?
Cl07 C026 1.689(6) . ?
Cl08 C025 1.737(5) . ?
Cl09 C025 1.724(5) . ?
F00A C00U 1.354(4) . ?
F00B C00R 1.354(4) . ?
F00C C00O 1.344(4) . ?
F00D C00T 1.337(4) . ?
F00E C00V 1.349(4) . ?
F00F C019 1.339(4) . ?
F00G C01J 1.343(4) . ?
F00H C01A 1.353(4) . ?
F00I C01B 1.341(4) . ?
F00J C01F 1.339(4) . ?
F00K C015 1.342(4) . ?
F00L C01Z 1.353(4) . ?
C00M C00R 1.381(5) . ?
C00M C00U 1.394(5) . ?
C00M C00X 1.492(5) . ?
C00N C00S 1.487(5) . ?
C00N C010 1.383(5) . ?
C00N C01W 1.391(5) . ?
C00O C00T 1.374(5) . ?
C00O C00W 1.380(5) . ?
C00P C013 1.490(5) . ?
C00P C01D 1.386(5) . ?
C00P C01S 1.392(5) . ?
C00Q C00V 1.378(5) . ?
C00Q C00Y 1.492(5) . ?
C00Q C01A 1.391(5) . ?
C00R C00T 1.378(6) . ?
C00S C01P 1.389(5) . ?
C00S C01V 1.399(5) . ?
C00U C00W 1.380(5) . ?
C00V C019 1.371(6) . ?
C00W C01I 1.491(5) . ?
C00X C01E 1.390(5) . ?
C00X C01U 1.391(6) . ?
C00Y C016 1.389(5) . ?
C00Y C01L 1.385(5) . ?
C00Z C014 1.384(6) . ?
C00Z C017 1.491(5) . ?
C00Z C01Q 1.388(6) . ?
C010 H010 0.9500 . ?
C010 C01L 1.394(5) . ?
C011 H011 0.9500 . ?
C011 C013 1.391(5) . ?
C011 C014 1.385(5) . ?
C012 H012 0.9500 . ?
C012 C01I 1.390(5) . ?
C012 C01S 1.379(5) . ?
C013 C01R 1.390(6) . ?
C014 H014 0.9500 . ?
C015 C01B 1.370(5) . ?
C015 C01F 1.374(5) . ?
C016 H016 0.9500 . ?
C016 C01W 1.391(6) . ?
C017 C01B 1.380(5) . ?
C017 C01Z 1.389(5) . ?
C018 C01A 1.376(6) . ?
C018 C01J 1.374(5) . ?
C018 C01N 1.499(5) . ?
C019 C01J 1.389(6) . ?
C01C C01H 1.490(5) . ?
C01C C01T 1.403(5) . ?
C01C C020 1.387(6) . ?
C01D H01D 0.9500 . ?
C01D C01K 1.394(5) . ?
C01E H01E 0.9500 . ?
C01E C01P 1.381(6) . ?
C01F C01G 1.385(5) . ?
C01G C01O 1.485(5) . ?
C01G C01Z 1.385(5) . ?
C01H C01X 1.383(6) . ?
C01H C021 1.404(6) . ?
C01I C01K 1.392(5) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01O 1.377(6) . ?
C01M C01T 1.385(5) . ?
C01N C01Y 1.386(5) . ?
C01N C022 1.391(6) . ?
C01O C023 1.389(6) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01R 1.383(5) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C01V 1.377(6) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01X C01Y 1.386(5) . ?
C01Y H01Y 0.9500 . ?
C020 H020 0.9500 . ?
C020 C023 1.383(6) . ?
C021 H021 0.9500 . ?
C021 C022 1.383(6) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 H024 1.0000 . ?
C025 H025 1.0000 . ?
C026 H026 1.0000 . ?
