#------------------------------------------------------------------------------
#$Date: 2025-08-05 22:55:38 +0200 (Tue 05 de Aug de 2025) $
#$Revision: 301506 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/46/7134686.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_7134686
loop_
_publ_author_name
'Wang, Zhen'
'Yang, Yuxuan'
'Fang, Luohan'
'Xie, Yangbin'
'Ma, Wenming'
'Zhang, Yahui'
'Sun, Chun-Lin'
'Zhang, Baoxin'
'Zhang, Xiaoxiang'
'Pan, Xiaobo'
_publ_section_title
;
 Efficient UV-matchable light-converting agent based on a space-conjugated
 di-triarylboron structure.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11255
_journal_page_last               11258
_journal_paper_doi               10.1039/d5cc02044a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '2(C H Cl3), C54 H54 B2 F2'
_chemical_formula_sum            'C56 H56 B2 Cl6 F2'
_chemical_formula_weight         1001.32
_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     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2lvgxv
_audit_creation_date             2024-03-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-12-09 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                64.065(5)
_cell_angle_beta                 78.326(4)
_cell_angle_gamma                88.076(4)
_cell_formula_units_Z            1
_cell_length_a                   8.5609(4)
_cell_length_b                   12.6510(6)
_cell_length_c                   13.4008(7)
_cell_measurement_reflns_used    7339
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      30.6570
_cell_measurement_theta_min      1.7800
_cell_volume                     1275.71(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  28.00   0.50    1.53    --    3.89 -99.00 -30.00   90
  2  ω    -77.00 -16.00   0.50    1.53    --   -6.24 -57.00   0.00  122
  3  ω    -67.00   7.00   0.50    1.53    --   -6.24 -57.00  90.00  148
  4  ω     -5.00  21.00   0.50    1.53    --    3.89 -99.00 150.00   52
  5  ω     -4.00  59.00   0.50    1.53    --   -6.24  57.00  30.00  126
  6  ω    -75.00   6.00   0.50    1.53    --   -6.24 -37.00-150.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0434040000
_diffrn_orient_matrix_UB_12      0.0125183000
_diffrn_orient_matrix_UB_13      -0.0553577000
_diffrn_orient_matrix_UB_21      -0.0204293000
_diffrn_orient_matrix_UB_22      0.0594960000
_diffrn_orient_matrix_UB_23      -0.0193959000
_diffrn_orient_matrix_UB_31      0.0698884000
_diffrn_orient_matrix_UB_32      0.0143413000
_diffrn_orient_matrix_UB_33      0.0134687000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15415
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.894
_diffrn_reflns_theta_min         1.728
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.303
_exptl_crystal_description       plate
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.1046
_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)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3064
_refine_ls_wR_factor_ref         0.3350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4330
_reflns_number_total             6389
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02044a2.cif
_cod_data_source_block           wz_bf2_auto
_cod_depositor_comments
'Adding full bibliography for 7134685--7134687.cif.'
_cod_database_code               7134686
_shelxl_version_number           2013-2
_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_max   0.963
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl11-C00X \\sim Cl02-C00X
 with sigma of 0.02
 Cl03-C00X \\sim Cl1-C00X
 with sigma of 0.02
3. Others
 Fixed Sof: Cl02(0.5) Cl03(0.5) Cl1(0.5) Cl11(0.5)
4.a Ternary CH refined with riding coordinates:
 C00X(H00Z)
4.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00C(H00C), C00E(H00E), C00F(H00F), C00I(H00I), C00J(H00J),
 C00L(H00L), C00M(H00M), C00Q(H00Q)
4.c Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00D), C00R(H00G,H00H,H00K), C00S(H00N,H00O,H00P), C00T(H00R,
 H00S,H00T), C00U(H00U,H00V,H00W), C00V(H00X,H00Y,H)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.888
_oxdiff_exptl_absorpt_empirical_full_min 0.433
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
Cl01 Cl 0.37976(18) 0.95263(13) 0.92302(11) 0.0760(5) Uani 1 1 d . . . . .
Cl02 Cl 0.4113(11) 0.7518(7) 1.1303(8) 0.177(5) Uani 0.5 1 d D . P B .
Cl03 Cl 0.6701(6) 0.8360(7) 0.9281(5) 0.083(2) Uani 0.5 1 d D . P B .
F004 F 0.6823(2) 0.47751(19) 0.58555(16) 0.0392(5) Uani 1 1 d . . . . .
C005 C 0.7723(3) 0.5921(2) 0.7293(2) 0.0233(6) Uani 1 1 d . . . . .
C006 C 0.9418(3) 0.5088(2) 0.6035(2) 0.0234(6) Uani 1 1 d . . . . .
C007 C 0.8846(3) 0.5143(2) 0.7137(2) 0.0240(6) Uani 1 1 d . . . . .
C008 C 0.7299(4) 0.5849(3) 0.8396(2) 0.0295(6) Uani 1 1 d . . . . .
H008 H 0.6526 0.6353 0.8533 0.035 Uiso 1 1 calc R U . . .
C009 C 0.9338(3) 0.7925(3) 0.4658(2) 0.0277(6) Uani 1 1 d . . . . .
C00A C 0.7712(3) 0.7491(2) 0.5049(2) 0.0248(6) Uani 1 1 d . . . . .
C00B C 0.8418(3) 0.4906(2) 0.5432(2) 0.0253(6) Uani 1 1 d . . . . .
C00C C 0.8934(3) 0.4821(3) 0.4431(2) 0.0253(6) Uani 1 1 d . . . . .
H00C H 0.8179 0.4702 0.4053 0.030 Uiso 1 1 calc R U . . .
C00D C 0.5244(3) 0.7289(2) 0.6804(2) 0.0251(6) Uani 1 1 d . . . . .
C00E C 0.9504(4) 0.4340(3) 0.8050(2) 0.0292(6) Uani 1 1 d . . . . .
H00E H 1.0256 0.3815 0.7933 0.035 Uiso 1 1 calc R U . . .
C00F C 0.2438(3) 0.6871(3) 0.7731(2) 0.0282(6) Uani 1 1 d . . . . .
H00F H 0.1535 0.6324 0.8101 0.034 Uiso 1 1 calc R U . . .
C00G C 0.3903(3) 0.6487(2) 0.7390(2) 0.0259(6) Uani 1 1 d . . . . .
C00H C 0.6846(4) 0.7560(3) 0.4235(2) 0.0295(6) Uani 1 1 d . . . . .
C00I C 1.0042(4) 0.8360(3) 0.3503(3) 0.0347(7) Uani 1 1 d . . . . .
H00I H 1.1131 0.8647 0.3252 0.042 Uiso 1 1 calc R U . . .
C00J C 0.3587(4) 0.8823(3) 0.6994(2) 0.0323(7) Uani 1 1 d . . . . .
H00J H 0.3486 0.9619 0.6868 0.039 Uiso 1 1 calc R U . . .
C00K C 0.5069(4) 0.8478(3) 0.6619(2) 0.0287(6) Uani 1 1 d . . . . .
C00L C 0.7594(4) 0.7972(3) 0.3103(2) 0.0327(7) Uani 1 1 d . . . . .
H00L H 0.7000 0.7976 0.2574 0.039 Uiso 1 1 calc R U . . .
C00M C 0.7958(4) 0.5079(3) 0.9285(2) 0.0353(7) Uani 1 1 d . . . . .
H00M H 0.7659 0.5072 1.0010 0.042 Uiso 1 1 calc R U . . .
C00N C 0.2266(4) 0.8040(3) 0.7541(2) 0.0303(7) Uani 1 1 d . . . . .
C00O C 0.9198(4) 0.8382(3) 0.2719(2) 0.0357(7) Uani 1 1 d . . . . .
C00P C 0.3978(4) 0.5195(3) 0.7654(3) 0.0329(7) Uani 1 1 d . . . . .
H00A H 0.4223 0.5116 0.6944 0.049 Uiso 1 1 calc R U . . .
H00B H 0.2945 0.4779 0.8105 0.049 Uiso 1 1 calc R U . . .
H00D H 0.4814 0.4854 0.8085 0.049 Uiso 1 1 calc R U . . .
C00Q C 0.9063(4) 0.4314(3) 0.9110(2) 0.0342(7) Uani 1 1 d . . . . .
H00Q H 0.9513 0.3775 0.9719 0.041 Uiso 1 1 calc R U . . .
C00R C 1.0340(4) 0.8005(3) 0.5437(3) 0.0371(7) Uani 1 1 d . . . . .
H00G H 1.0332 0.8803 0.5384 0.056 Uiso 1 1 calc R U . . .
H00H H 1.1441 0.7827 0.5210 0.056 Uiso 1 1 calc R U . . .
H00K H 0.9896 0.7437 0.6221 0.056 Uiso 1 1 calc R U . . .
C00S C 0.6472(4) 0.9375(3) 0.6070(3) 0.0387(8) Uani 1 1 d . . . . .
H00N H 0.7284 0.9127 0.6536 0.058 Uiso 1 1 calc R U . . .
H00O H 0.6113 1.0142 0.6005 0.058 Uiso 1 1 calc R U . . .
H00P H 0.6930 0.9438 0.5313 0.058 Uiso 1 1 calc R U . . .
C00T C 0.5082(4) 0.7178(3) 0.4537(3) 0.0380(8) Uani 1 1 d . . . . .
H00R H 0.4897 0.6379 0.5158 0.057 Uiso 1 1 calc R U . . .
H00S H 0.4758 0.7189 0.3873 0.057 Uiso 1 1 calc R U . . .
H00T H 0.4454 0.7721 0.4776 0.057 Uiso 1 1 calc R U . . .
C00U C 0.0656(4) 0.8428(4) 0.7937(3) 0.0437(8) Uani 1 1 d . . . . .
H00U H -0.0189 0.7847 0.8075 0.066 Uiso 1 1 calc R U . . .
H00V H 0.0465 0.9196 0.7351 0.066 Uiso 1 1 calc R U . . .
H00W H 0.0654 0.8493 0.8640 0.066 Uiso 1 1 calc R U . . .
C00V C 0.9994(5) 0.8847(4) 0.1471(3) 0.0503(10) Uani 1 1 d . . . . .
H00X H 1.0238 0.9698 0.1150 0.075 Uiso 1 1 calc R U . . .
H00Y H 0.9271 0.8690 0.1064 0.075 Uiso 1 1 calc R U . . .
H H 1.0986 0.8454 0.1396 0.075 Uiso 1 1 calc R U . . .
B00W B 0.6911(4) 0.6895(3) 0.6359(2) 0.0229(6) Uani 1 1 d . . . . .
C00X C 0.4602(7) 0.8162(6) 0.9846(7) 0.0869(19) Uani 1 1 d D . . . .
H00Z H 0.4146 0.7628 0.9590 0.104 Uiso 1 1 calc R U . A 2
Cl1 Cl 0.6782(8) 0.8078(8) 0.9703(7) 0.123(3) Uani 0.5 1 d D . P B 1
Cl11 Cl 0.4071(5) 0.7588(4) 1.1388(3) 0.0704(12) Uani 0.5 1 d D . P B 1
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'
B B 0.0013 0.0007 '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
Cl1 Cl03 C00X 87.7(13) . . ?
C007 C005 C008 116.4(2) . . ?
C007 C005 B00W 127.2(2) . . ?
C008 C005 B00W 116.3(2) . . ?
C00B C006 C007 123.7(2) . . ?
C00B C006 C00C 115.8(2) . 2_766 ?
C00C C006 C007 120.5(2) 2_766 . ?
C005 C007 C006 123.7(2) . . ?
C005 C007 C00E 120.8(3) . . ?
C00E C007 C006 115.5(3) . . ?
C005 C008 H008 118.5 . . ?
C00M C008 C005 122.9(3) . . ?
C00M C008 H008 118.5 . . ?
C00A C009 C00R 122.4(3) . . ?
C00I C009 C00A 119.9(3) . . ?
C00I C009 C00R 117.6(3) . . ?
C009 C00A B00W 121.5(3) . . ?
C00H C00A C009 117.8(2) . . ?
C00H C00A B00W 120.7(2) . . ?
F004 C00B C006 118.5(2) . . ?
F004 C00B C00C 117.2(2) . . ?
C00C C00B C006 124.2(3) . . ?
C006 C00C H00C 120.0 2_766 . ?
C00B C00C C006 120.1(3) . 2_766 ?
C00B C00C H00C 120.0 . . ?
C00G C00D C00K 118.1(3) . . ?
C00G C00D B00W 121.7(2) . . ?
C00K C00D B00W 120.2(2) . . ?
C007 C00E H00E 119.7 . . ?
C00Q C00E C007 120.5(3) . . ?
C00Q C00E H00E 119.7 . . ?
C00G C00F H00F 119.2 . . ?
C00G C00F C00N 121.5(3) . . ?
C00N C00F H00F 119.2 . . ?
C00D C00G C00P 122.1(3) . . ?
C00F C00G C00D 120.3(3) . . ?
C00F C00G C00P 117.6(3) . . ?
C00A C00H C00T 122.9(3) . . ?
C00L C00H C00A 120.6(3) . . ?
C00L C00H C00T 116.5(3) . . ?
C009 C00I H00I 119.1 . . ?
C00O C00I C009 121.8(3) . . ?
C00O C00I H00I 119.1 . . ?
C00K C00J H00J 119.1 . . ?
C00N C00J H00J 119.1 . . ?
C00N C00J C00K 121.8(3) . . ?
C00D C00K C00S 121.5(3) . . ?
C00J C00K C00D 119.8(3) . . ?
C00J C00K C00S 118.6(3) . . ?
C00H C00L H00L 119.2 . . ?
C00H C00L C00O 121.6(3) . . ?
C00O C00L H00L 119.2 . . ?
C008 C00M H00M 120.2 . . ?
C008 C00M C00Q 119.5(3) . . ?
C00Q C00M H00M 120.2 . . ?
C00F C00N C00U 120.3(3) . . ?
C00J C00N C00F 118.4(3) . . ?
C00J C00N C00U 121.4(3) . . ?
C00I C00O C00L 118.2(3) . . ?
C00I C00O C00V 120.8(3) . . ?
C00L C00O C00V 120.9(3) . . ?
C00G C00P H00A 109.5 . . ?
C00G C00P H00B 109.5 . . ?
C00G C00P H00D 109.5 . . ?
H00A C00P H00B 109.5 . . ?
H00A C00P H00D 109.5 . . ?
H00B C00P H00D 109.5 . . ?
C00E C00Q C00M 119.8(3) . . ?
C00E C00Q H00Q 120.1 . . ?
C00M C00Q H00Q 120.1 . . ?
C009 C00R H00G 109.5 . . ?
C009 C00R H00H 109.5 . . ?
C009 C00R H00K 109.5 . . ?
H00G C00R H00H 109.5 . . ?
H00G C00R H00K 109.5 . . ?
H00H C00R H00K 109.5 . . ?
C00K C00S H00N 109.5 . . ?
C00K C00S H00O 109.5 . . ?
C00K C00S H00P 109.5 . . ?
H00N C00S H00O 109.5 . . ?
H00N C00S H00P 109.5 . . ?
H00O C00S H00P 109.5 . . ?
C00H C00T H00R 109.5 . . ?
C00H C00T H00S 109.5 . . ?
C00H C00T H00T 109.5 . . ?
H00R C00T H00S 109.5 . . ?
H00R C00T H00T 109.5 . . ?
H00S C00T H00T 109.5 . . ?
C00N C00U H00U 109.5 . . ?
C00N C00U H00V 109.5 . . ?
C00N C00U H00W 109.5 . . ?
H00U C00U H00V 109.5 . . ?
H00U C00U H00W 109.5 . . ?
H00V C00U H00W 109.5 . . ?
C00O C00V H00X 109.5 . . ?
C00O C00V H00Y 109.5 . . ?
C00O C00V H 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
H00X C00V H 109.5 . . ?
H00Y C00V H 109.5 . . ?
C005 B00W C00A 123.2(2) . . ?
C00D B00W C005 116.4(2) . . ?
C00D B00W C00A 120.4(2) . . ?
Cl01 C00X Cl03 107.6(4) . . ?
Cl01 C00X H00Z 107.4 . . ?
Cl01 C00X Cl1 119.7(5) . . ?
Cl01 C00X Cl11 109.2(3) . . ?
Cl02 C00X Cl01 113.0(4) . . ?
Cl02 C00X Cl03 113.7(5) . . ?
Cl02 C00X H00Z 107.4 . . ?
Cl02 C00X Cl1 97.0(5) . . ?
Cl02 C00X Cl11 4.3(5) . . ?
Cl03 C00X H00Z 107.4 . . ?
Cl03 C00X Cl1 17.0(4) . . ?
Cl03 C00X Cl11 114.0(4) . . ?
Cl11 C00X Cl1 97.7(4) . . ?
Cl03 Cl1 C00X 75.4(12) . . ?
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 C00X 1.743(6) . ?
Cl02 C00X 1.718(12) . ?
Cl03 C00X 1.783(7) . ?
Cl03 Cl1 0.538(12) . ?
F004 C00B 1.354(3) . ?
C005 C007 1.404(4) . ?
C005 C008 1.412(4) . ?
C005 B00W 1.585(4) . ?
C006 C007 1.490(4) . ?
C006 C00B 1.377(4) . ?
C006 C00C 1.409(4) 2_766 ?
C007 C00E 1.414(4) . ?
C008 H008 0.9500 . ?
C008 C00M 1.380(4) . ?
C009 C00A 1.420(4) . ?
C009 C00I 1.400(4) . ?
C009 C00R 1.516(5) . ?
C00A C00H 1.410(4) . ?
C00A B00W 1.585(4) . ?
C00B C00C 1.374(4) . ?
C00C C006 1.409(4) 2_766 ?
C00C H00C 0.9500 . ?
C00D C00G 1.408(4) . ?
C00D C00K 1.421(4) . ?
C00D B00W 1.584(4) . ?
C00E H00E 0.9500 . ?
C00E C00Q 1.379(4) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.392(4) . ?
C00F C00N 1.395(4) . ?
C00G C00P 1.516(4) . ?
C00H C00L 1.387(4) . ?
C00H C00T 1.519(4) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.381(5) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.396(4) . ?
C00J C00N 1.379(5) . ?
C00K C00S 1.508(4) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.395(5) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.391(5) . ?
C00N C00U 1.519(4) . ?
C00O C00V 1.521(4) . ?
C00P H00A 0.9800 . ?
C00P H00B 0.9800 . ?
C00P H00D 0.9800 . ?
C00Q H00Q 0.9500 . ?
C00R H00G 0.9800 . ?
C00R H00H 0.9800 . ?
C00R H00K 0.9800 . ?
C00S H00N 0.9800 . ?
C00S H00O 0.9800 . ?
C00S H00P 0.9800 . ?
C00T H00R 0.9800 . ?
C00T H00S 0.9800 . ?
C00T H00T 0.9800 . ?
C00U H00U 0.9800 . ?
C00U H00V 0.9800 . ?
C00U H00W 0.9800 . ?
C00V H00X 0.9800 . ?
C00V H00Y 0.9800 . ?
C00V H 0.9800 . ?
C00X H00Z 1.0000 . ?
C00X Cl1 1.841(9) . ?
C00X Cl11 1.825(9) . ?
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
Cl01 C00X Cl1 Cl03 -47.3(17) . . . . ?
Cl02 C00X Cl1 Cl03 -168.8(16) . . . . ?
F004 C00B C00C C006 -178.0(3) . . . 2_766 ?
C005 C007 C00E C00Q -0.6(4) . . . . ?
C005 C008 C00M C00Q -1.5(5) . . . . ?
C006 C007 C00E C00Q 179.9(3) . . . . ?
C006 C00B C00C C006 0.6(5) . . . 2_766 ?
C007 C005 C008 C00M 1.2(5) . . . . ?
C007 C005 B00W C00A -25.6(4) . . . . ?
C007 C005 B00W C00D 156.3(3) . . . . ?
C007 C006 C00B F004 0.4(4) . . . . ?
C007 C006 C00B C00C -178.1(3) . . . . ?
C007 C00E C00Q C00M 0.3(5) . . . . ?
C008 C005 C007 C006 179.4(3) . . . . ?
C008 C005 C007 C00E -0.2(4) . . . . ?
C008 C005 B00W C00A 152.6(3) . . . . ?
C008 C005 B00W C00D -25.5(4) . . . . ?
C008 C00M C00Q C00E 0.8(5) . . . . ?
C009 C00A C00H C00L 3.8(4) . . . . ?
C009 C00A C00H C00T -177.1(3) . . . . ?
C009 C00A B00W C005 -47.0(4) . . . . ?
C009 C00A B00W C00D 131.0(3) . . . . ?
C009 C00I C00O C00L 0.9(5) . . . . ?
C009 C00I C00O C00V -179.4(3) . . . . ?
C00A C009 C00I C00O 0.0(5) . . . . ?
C00A C00H C00L C00O -3.0(5) . . . . ?
C00B C006 C007 C005 -55.7(4) . . . . ?
C00B C006 C007 C00E 123.9(3) . . . . ?
C00C C006 C007 C005 126.9(3) 2_766 . . . ?
C00C C006 C007 C00E -53.6(4) 2_766 . . . ?
C00C C006 C00B F004 178.0(3) 2_766 . . . ?
C00C C006 C00B C00C -0.6(5) 2_766 . . . ?
C00G C00D C00K C00J -1.5(4) . . . . ?
C00G C00D C00K C00S 175.7(3) . . . . ?
C00G C00D B00W C005 -61.1(4) . . . . ?
C00G C00D B00W C00A 120.8(3) . . . . ?
C00G C00F C00N C00J 0.6(4) . . . . ?
C00G C00F C00N C00U -179.2(3) . . . . ?
C00H C00A B00W C005 130.1(3) . . . . ?
C00H C00A B00W C00D -51.9(4) . . . . ?
C00H C00L C00O C00I 0.6(5) . . . . ?
C00H C00L C00O C00V -179.1(3) . . . . ?
C00I C009 C00A C00H -2.4(4) . . . . ?
C00I C009 C00A B00W 174.8(3) . . . . ?
C00K C00D C00G C00F 2.8(4) . . . . ?
C00K C00D C00G C00P -178.5(3) . . . . ?
C00K C00D B00W C005 118.7(3) . . . . ?
C00K C00D B00W C00A -59.5(4) . . . . ?
C00K C00J C00N C00F 0.7(4) . . . . ?
C00K C00J C00N C00U -179.5(3) . . . . ?
C00N C00F C00G C00D -2.3(4) . . . . ?
C00N C00F C00G C00P 178.8(3) . . . . ?
C00N C00J C00K C00D -0.2(4) . . . . ?
C00N C00J C00K C00S -177.5(3) . . . . ?
C00R C009 C00A C00H 174.0(3) . . . . ?
C00R C009 C00A B00W -8.8(4) . . . . ?
C00R C009 C00I C00O -176.5(3) . . . . ?
C00T C00H C00L C00O 177.9(3) . . . . ?
B00W C005 C007 C006 -2.4(4) . . . . ?
B00W C005 C007 C00E 178.1(3) . . . . ?
B00W C005 C008 C00M -177.2(3) . . . . ?
B00W C00A C00H C00L -173.4(3) . . . . ?
B00W C00A C00H C00T 5.6(4) . . . . ?
B00W C00D C00G C00F -177.5(3) . . . . ?
B00W C00D C00G C00P 1.3(4) . . . . ?
B00W C00D C00K C00J 178.7(3) . . . . ?
B00W C00D C00K C00S -4.0(4) . . . . ?
Cl1 Cl03 C00X Cl01 138.0(16) . . . . ?
Cl1 Cl03 C00X Cl02 12.1(17) . . . . ?
Cl1 Cl03 C00X Cl11 16.8(17) . . . . ?
Cl11 C00X Cl1 Cl03 -164.5(15) . . . . ?
