#------------------------------------------------------------------------------
#$Date: 2025-07-08 01:10:11 +0300 (Tue, 08 Jul 2025) $
#$Revision: 301203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/50/1575066.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_1575066
loop_
_publ_author_name
'Arnold, Mona E.'
'Lebzelter, Anika'
'Thielert, Philipp'
'Blinder, Rémi'
'Schmid, Jonas'
'Zolg, Julia'
'Spatola, Emanuele'
'Jelezko, Fedor'
'von Delius, Max'
'Richert, Sabine'
'Kuehne, Alexander'
_publ_section_title
;
 Photostable Triphenylmethyl-Based Diradicals with a Degenerate
 Singlet-Triplet Ground State and Strong Photoluminescence
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC03673A
_journal_year                    2025
_chemical_formula_moiety         'C56 H22 Cl16 N2, 1.3[C7H8]'
_chemical_formula_sum            'C65.1 H32.4 Cl16 N2'
_chemical_formula_weight         1409.73
_chemical_name_systematic        'Syn 1'
_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_creation_date             2024-12-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-16 deposited with the CCDC.	2025-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                108.813(11)
_cell_angle_beta                 97.313(12)
_cell_angle_gamma                93.276(11)
_cell_formula_units_Z            2
_cell_length_a                   8.2856(12)
_cell_length_b                   17.898(2)
_cell_length_c                   21.953(3)
_cell_measurement_reflns_used    1217
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      62.2740
_cell_measurement_theta_min      4.2080
_cell_volume                     3039.8(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3385
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -28.00   1.00    2.00    --  -42.81 -38.00 150.00   88
  2  ω    -70.00 -10.00   1.00    2.00    --  -42.81 125.00-150.00   60
  3  ω   -117.00 -23.00   1.00    2.00    --  -42.81 -38.00  60.00   94
  4  ω    -71.00 -14.00   1.00    2.00    --  -42.81 125.00 -60.00   57
  5  ω     56.00  93.00   1.00    2.00    --   42.81-125.00-180.00   37
  6  ω     58.00 113.00   1.00    8.00    --  104.63-125.00   0.00   55
  7  ω     28.00 132.00   1.00    8.00    --  104.63 -30.00 -90.00  104
  8  ω     42.00 125.00   1.00    8.00    --  104.63 -45.00-180.00   83
  9  ω    103.00 147.00   1.00    8.00    --  104.63  77.00 -90.00   44
 10  ω     63.00 132.00   1.00    8.00    --  104.63 -61.00 -60.00   69
 11  ω    117.00 162.00   1.00    8.00    --  104.63  77.00 -60.00   45
 12  ω     26.00 106.00   1.00    8.00    --  104.63 -95.00 150.00   80
 13  ω     97.00 124.00   1.00    8.00    --  104.63 -77.00-180.00   27
 14  ω     84.00 113.00   1.00    8.00    --  104.63-125.00  90.00   29
 15  ω     28.00  70.00   1.00    8.00    --  104.63 -77.00-180.00   42
 16  ω     78.00 173.00   1.00    8.00    --  104.63  30.00-120.00   95
 17  ω    108.00 142.00   1.00    8.00    --  104.63  77.00 150.00   34
 18  ω     71.00 113.00   1.00    8.00    --  104.63-125.00 -90.00   42
 19  ω     39.00 120.00   1.00    8.00    --  104.63-135.00 145.46   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0720307000
_diffrn_orient_matrix_UB_12      0.0799093000
_diffrn_orient_matrix_UB_13      0.0243891000
_diffrn_orient_matrix_UB_21      -0.1518268000
_diffrn_orient_matrix_UB_22      -0.0331226000
_diffrn_orient_matrix_UB_23      -0.0526728000
_diffrn_orient_matrix_UB_31      -0.0853767000
_diffrn_orient_matrix_UB_32      -0.0296308000
_diffrn_orient_matrix_UB_33      0.0475477000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1930
_diffrn_reflns_av_unetI/netI     0.2999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22156
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.281
_diffrn_reflns_theta_min         3.909
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.978
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       needle
_exptl_crystal_F_000             1418
_exptl_crystal_preparation       'Hexane diffusion in toluene'
_exptl_crystal_recrystallization_method 'Hexane diffusion in toluene'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1899
_refine_ls_R_factor_gt           0.0882
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3973
_reflns_number_total             11740
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03673a2.cif
_cod_data_source_block           esp24160_auto
_cod_original_cell_volume        3039.7(7)
_cod_original_formula_sum        'C65.10 H32.40 Cl16 N2'
_cod_database_code               1575066
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C56 H22 Cl16 N2'
_chemical_oxdiff_usercomment     ESSyn1
_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   0.818
_shelx_estimated_absorpt_t_min   0.264
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00M(H00M), C00P(H00P), C00S(H00S), C00T(H00T), C00V(H00V),
 C012(H012), C014(H014), C016(H016), C019(H019), C01A(H01A), C01E(H01E),
 C01G(H01G), C01J(H01J), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01V(H01V), C01W(H01W), C01Y(H01Y), C022(H022)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id 'Syn 1'
_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 1.969
_oxdiff_exptl_absorpt_empirical_full_min 0.508
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 0.2629(3) 0.87156(16) 0.36985(14) 0.0482(6) Uani 1 1 d . . . . .
Cl02 Cl 0.5590(3) 0.48017(17) 0.20102(12) 0.0484(6) Uani 1 1 d . . . . .
Cl03 Cl 0.8921(3) 0.80165(18) 0.36737(16) 0.0568(7) Uani 1 1 d . . . . .
Cl04 Cl 0.8004(3) 0.87521(17) 0.21321(13) 0.0532(6) Uani 1 1 d . . . . .
Cl05 Cl 1.0341(4) 0.61993(17) 0.25362(13) 0.0533(6) Uani 1 1 d . . . . .
Cl06 Cl 1.1899(3) 0.42144(19) 0.25775(12) 0.0532(7) Uani 1 1 d . . . . .
Cl07 Cl 0.6577(4) 1.00143(16) 0.46045(13) 0.0547(7) Uani 1 1 d . . . . .
Cl08 Cl 0.4441(4) 1.00428(16) 0.27551(15) 0.0576(7) Uani 1 1 d . . . . .
Cl09 Cl 0.7018(4) 0.40627(18) 0.02944(14) 0.0611(7) Uani 1 1 d . . . . .
Cl0A Cl 0.6548(4) 0.71526(18) 0.08307(14) 0.0582(7) Uani 1 1 d . . . . .
Cl0B Cl 0.5110(4) 0.69326(16) 0.24702(16) 0.0595(7) Uani 1 1 d . . . . .
Cl0C Cl 1.2013(4) 0.4919(2) 0.10585(15) 0.0603(7) Uani 1 1 d . . . . .
Cl0D Cl 1.1914(4) 1.1122(2) 0.39311(18) 0.0734(9) Uani 1 1 d . . . . .
Cl0E Cl 0.7598(5) 0.2797(2) 0.14471(18) 0.0742(9) Uani 1 1 d . . . . .
Cl0F Cl 0.0912(5) 0.7709(3) 0.07968(18) 0.0870(11) Uani 1 1 d . . . . .
Cl0G Cl 1.2771(8) 0.1837(3) 0.0285(2) 0.121(2) Uani 1 1 d . . . . .
N00H N 0.7953(9) 0.4676(4) 0.4219(4) 0.0324(15) Uani 1 1 d . . . . .
N00I N 0.5322(10) 0.7163(5) 0.5075(4) 0.0371(17) Uani 1 1 d . . . . .
C00J C 0.6644(10) 0.5951(5) 0.4531(4) 0.0329(19) Uani 1 1 d . . . . .
H00J H 0.670547 0.606188 0.413930 0.039 Uiso 1 1 calc R U . . .
C00K C 0.7203(11) 0.5265(5) 0.4625(5) 0.0347(19) Uani 1 1 d . . . . .
C00L C 0.4750(10) 0.7453(5) 0.5672(4) 0.0325(18) Uani 1 1 d . . . . .
C00M C 0.6491(10) 0.5638(5) 0.5719(4) 0.0321(19) Uani 1 1 d . . . . .
H00M H 0.643951 0.553329 0.611391 0.038 Uiso 1 1 calc R U . . .
C00N C 0.8457(12) 0.4153(6) 0.4556(5) 0.038(2) Uani 1 1 d . . . . .
C00O C 0.7988(11) 0.4408(5) 0.5173(4) 0.0350(19) Uani 1 1 d . . . . .
C00P C 0.6908(12) 0.7615(6) 0.4393(5) 0.040(2) Uani 1 1 d . . . . .
H00P H 0.780482 0.738537 0.455056 0.048 Uiso 1 1 calc R U . . .
C00Q C 0.5769(11) 0.8343(6) 0.3691(5) 0.037(2) Uani 1 1 d . . . . .
C00R C 0.6009(11) 0.6449(6) 0.5033(5) 0.037(2) Uani 1 1 d . . . . .
C00S C 0.9217(12) 0.3465(6) 0.4334(5) 0.042(2) Uani 1 1 d . . . . .
H00S H 0.949172 0.328428 0.390747 0.050 Uiso 1 1 calc R U . . .
C00T C 0.4088(11) 0.7891(6) 0.4385(5) 0.039(2) Uani 1 1 d . . . . .
H00T H 0.306058 0.784040 0.452514 0.047 Uiso 1 1 calc R U . . .
C00U C 0.5879(11) 0.6310(5) 0.5625(4) 0.035(2) Uani 1 1 d . . . . .
C00V C 0.4673(12) 0.7090(6) 0.6631(5) 0.040(2) Uani 1 1 d . . . . .
H00V H 0.495468 0.675819 0.688161 0.048 Uiso 1 1 calc R U . . .
C00W C 0.8751(11) 0.4511(6) 0.2295(5) 0.038(2) Uani 1 1 d . . . . .
C00X C 0.5447(12) 0.7573(7) 0.4618(5) 0.043(2) Uani 1 1 d . . . . .
C00Y C 0.5101(10) 0.6937(5) 0.6020(5) 0.0344(19) Uani 1 1 d . . . . .
C00Z C 0.8604(12) 0.5147(6) 0.1436(5) 0.041(2) Uani 1 1 d . . . . .
C010 C 0.7231(11) 0.4696(6) 0.2517(4) 0.038(2) Uani 1 1 d . . . . .
C011 C 0.7187(11) 0.5117(6) 0.5213(5) 0.038(2) Uani 1 1 d . . . . .
C012 C 0.8316(12) 0.3979(6) 0.5583(5) 0.039(2) Uani 1 1 d . . . . .
H012 H 0.799007 0.414258 0.600152 0.047 Uiso 1 1 calc R U . . .
C013 C 0.7094(11) 0.7990(6) 0.3933(5) 0.037(2) Uani 1 1 d . . . . .
C014 C 0.6953(12) 0.4730(6) 0.3145(5) 0.039(2) Uani 1 1 d . . . . .
H014 H 0.591342 0.483502 0.327384 0.047 Uiso 1 1 calc R U . . .
C015 C 0.7306(11) 0.9368(6) 0.3368(5) 0.039(2) Uani 1 1 d . . . . .
C016 C 0.9204(12) 1.0454(6) 0.4174(5) 0.045(2) Uani 1 1 d . . . . .
H016 H 0.949728 1.081632 0.460515 0.055 Uiso 1 1 calc R U . . .
C017 C 0.8218(11) 0.4608(5) 0.3578(4) 0.0344(19) Uani 1 1 d . . . . .
C018 C 0.5928(12) 0.8752(6) 0.3229(5) 0.043(2) Uani 1 1 d . . . . .
C019 C 0.9726(11) 0.4399(6) 0.3376(5) 0.037(2) Uani 1 1 d . . . . .
H019 H 1.056697 0.428383 0.365914 0.045 Uiso 1 1 calc R U . . .
C01A C 0.3968(11) 0.8127(6) 0.5915(5) 0.039(2) Uani 1 1 d . . . . .
H01A H 0.377201 0.847922 0.567656 0.047 Uiso 1 1 calc R U . . .
C01B C 0.4293(11) 0.8279(6) 0.3947(5) 0.043(2) Uani 1 1 d . . . . .
C01C C 0.9033(13) 0.4507(7) 0.1662(5) 0.045(2) Uani 1 1 d . . . . .
C01D C 0.9943(13) 0.4368(6) 0.2765(5) 0.041(2) Uani 1 1 d . . . . .
C01E C 0.7034(12) 0.5633(6) 0.0628(4) 0.040(2) Uani 1 1 d . . . . .
H01E H 0.638185 0.553326 0.021635 0.048 Uiso 1 1 calc R U . . .
C01F C 0.8990(12) 0.5933(7) 0.1813(4) 0.042(2) Uani 1 1 d . . . . .
C01G C 0.9755(11) 0.9954(7) 0.3081(6) 0.049(3) Uani 1 1 d . . . . .
H01G H 1.039996 0.997981 0.275851 0.058 Uiso 1 1 calc R U . . .
C01H C 0.4014(13) 0.9040(5) 0.2351(5) 0.040(2) Uani 1 1 d . . . . .
C01I C 1.0177(11) 1.0458(6) 0.3712(5) 0.043(2) Uani 1 1 d . . . . .
C01J C 0.9123(11) 0.3306(6) 0.5384(5) 0.040(2) Uani 1 1 d . . . . .
H01J H 0.937872 0.301931 0.567391 0.048 Uiso 1 1 calc R U . . .
C01K C 0.4792(11) 0.8493(6) 0.2621(5) 0.040(2) Uani 1 1 d . . . . .
C01L C 0.9560(12) 0.3047(6) 0.4772(5) 0.043(2) Uani 1 1 d . . . . .
H01L H 1.010110 0.258017 0.464325 0.052 Uiso 1 1 calc R U . . .
C01M C 0.3479(12) 0.8268(6) 0.6526(5) 0.044(2) Uani 1 1 d . . . . .
H01M H 0.291882 0.871824 0.670291 0.052 Uiso 1 1 calc R U . . .
C01N C 0.3802(14) 0.7756(7) 0.6879(5) 0.052(3) Uani 1 1 d . . . . .
H01N H 0.343700 0.785281 0.728768 0.063 Uiso 1 1 calc R U . . .
C01O C 0.8408(13) 0.6572(6) 0.1643(5) 0.046(2) Uani 1 1 d . . . . .
H01O H 0.868361 0.710464 0.192540 0.055 Uiso 1 1 calc R U . . .
C01P C 0.7427(14) 0.6398(7) 0.1052(5) 0.047(2) Uani 1 1 d . . . . .
C01Q C 0.7777(11) 0.9919(5) 0.4015(5) 0.038(2) Uani 1 1 d . . . . .
C01R C 0.8370(13) 0.9401(6) 0.2916(5) 0.043(2) Uani 1 1 d . . . . .
C01S C 0.4252(13) 0.7687(6) 0.2276(6) 0.050(3) Uani 1 1 d . . . . .
C01T C 0.7608(12) 0.5003(6) 0.0813(5) 0.044(2) Uani 1 1 d . . . . .
C01U C 0.9872(14) 0.3845(7) 0.1267(5) 0.047(2) Uani 1 1 d . . . . .
C01V C 0.3064(14) 0.7454(7) 0.1719(6) 0.053(3) Uani 1 1 d . . . . .
H01V H 0.271845 0.690588 0.150215 0.064 Uiso 1 1 calc R U . . .
C01W C 0.2860(13) 0.8828(7) 0.1831(5) 0.050(3) Uani 1 1 d . . . . .
H01W H 0.235146 0.922137 0.169319 0.060 Uiso 1 1 calc R U . . .
C01X C 1.1203(15) 0.3960(8) 0.0978(5) 0.058(3) Uani 1 1 d . . . . .
C01Y C 1.2143(17) 0.3359(8) 0.0686(6) 0.063(3) Uani 1 1 d . . . . .
H01Y H 1.310918 0.347593 0.052860 0.076 Uiso 1 1 calc R U . . .
C01Z C 0.2390(18) 0.8009(8) 0.1481(6) 0.065(3) Uani 1 1 d . . . . .
C020 C 0.9362(16) 0.3033(7) 0.1179(5) 0.056(3) Uani 1 1 d . . . . .
C021 C 1.162(2) 0.2582(11) 0.0633(7) 0.080(5) Uani 1 1 d . . . . .
C022 C 1.024(2) 0.2425(9) 0.0889(7) 0.086(5) Uani 1 1 d . . . . .
H022 H 0.991071 0.189776 0.086425 0.103 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'
Cl Cl 0.3639 0.7018 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -3 3 0.1070
0 6 -14 0.0310
0 -6 14 0.0319
1 -6 14 0.0279
5 5 -6 0.1275
-2 4 11 0.0551
0 -9 -5 0.0164
0 9 5 0.0181
-1 -10 -1 0.0244
0 7 8 0.0167
0 -6 -9 0.0203
5 -3 6 0.1084
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
C00K N00H C00N 108.4(7) . . ?
C00K N00H C017 126.3(7) . . ?
C00N N00H C017 125.3(7) . . ?
C00L N00I C00R 109.3(7) . . ?
C00L N00I C00X 126.2(8) . . ?
C00R N00I C00X 123.8(7) . . ?
C00K C00J H00J 121.8 . . ?
C00R C00J H00J 121.8 . . ?
C00R C00J C00K 116.4(8) . . ?
N00H C00K C00J 129.3(8) . . ?
N00H C00K C011 108.4(8) . . ?
C011 C00K C00J 122.1(8) . . ?
C00Y C00L N00I 108.2(7) . . ?
C01A C00L N00I 129.2(8) . . ?
C01A C00L C00Y 122.6(8) . . ?
C00U C00M H00M 120.8 . . ?
C00U C00M C011 118.4(8) . . ?
C011 C00M H00M 120.8 . . ?
C00O C00N N00H 109.0(8) . . ?
C00S C00N N00H 128.7(8) . . ?
C00S C00N C00O 122.2(8) . . ?
C00N C00O C011 105.9(7) . . ?
C012 C00O C00N 119.3(8) . . ?
C012 C00O C011 134.8(8) . . ?
C00X C00P H00P 119.5 . . ?
C00X C00P C013 120.9(9) . . ?
C013 C00P H00P 119.5 . . ?
C013 C00Q C018 122.1(8) . . ?
C01B C00Q C013 115.4(8) . . ?
C01B C00Q C018 122.4(9) . . ?
N00I C00R C00U 106.6(7) . . ?
C00J C00R N00I 129.3(8) . . ?
C00J C00R C00U 124.1(9) . . ?
C00N C00S H00S 121.6 . . ?
C00N C00S C01L 116.9(9) . . ?
C01L C00S H00S 121.6 . . ?
C00X C00T H00T 121.1 . . ?
C01B C00T H00T 121.1 . . ?
C01B C00T C00X 117.7(8) . . ?
C00M C00U C00R 118.8(8) . . ?
C00M C00U C00Y 132.8(8) . . ?
C00R C00U C00Y 108.3(8) . . ?
C00Y C00V H00V 120.8 . . ?
C00Y C00V C01N 118.4(9) . . ?
C01N C00V H00V 120.8 . . ?
C010 C00W C01C 121.4(8) . . ?
C010 C00W C01D 114.0(8) . . ?
C01D C00W C01C 124.6(8) . . ?
C00P C00X N00I 118.2(9) . . ?
C00P C00X C00T 121.0(9) . . ?
C00T C00X N00I 120.8(8) . . ?
C00L C00Y C00U 107.6(8) . . ?
C00V C00Y C00L 120.1(8) . . ?
C00V C00Y C00U 132.4(9) . . ?
C01C C00Z C01T 121.3(10) . . ?
C01F C00Z C01C 123.0(10) . . ?
C01F C00Z C01T 115.5(9) . . ?
C00W C010 Cl02 121.4(7) . . ?
C014 C010 Cl02 116.2(7) . . ?
C014 C010 C00W 122.2(8) . . ?
C00K C011 C00M 120.0(9) . . ?
C00K C011 C00O 108.3(7) . . ?
C00M C011 C00O 131.7(9) . . ?
C00O C012 H012 120.1 . . ?
C00O C012 C01J 119.8(9) . . ?
C01J C012 H012 120.1 . . ?
C00P C013 Cl03 118.5(7) . . ?
C00P C013 C00Q 120.6(8) . . ?
C00Q C013 Cl03 120.9(7) . . ?
C010 C014 H014 120.3 . . ?
C017 C014 C010 119.5(8) . . ?
C017 C014 H014 120.3 . . ?
C01Q C015 C018 120.0(8) . . ?
C01R C015 C018 123.9(10) . . ?
C01R C015 C01Q 115.6(9) . . ?
C01I C016 H016 119.6 . . ?
C01I C016 C01Q 120.8(10) . . ?
C01Q C016 H016 119.6 . . ?
C014 C017 N00H 119.3(7) . . ?
C014 C017 C019 120.5(8) . . ?
C019 C017 N00H 120.2(8) . . ?
C00Q C018 C015 118.8(10) . . ?
C00Q C018 C01K 118.5(9) . . ?
C01K C018 C015 122.6(8) . . ?
C017 C019 H019 121.0 . . ?
C01D C019 C017 118.1(9) . . ?
C01D C019 H019 121.0 . . ?
C00L C01A H01A 121.3 . . ?
C00L C01A C01M 117.4(9) . . ?
C01M C01A H01A 121.3 . . ?
C00Q C01B Cl01 118.7(7) . . ?
C00T C01B Cl01 117.1(6) . . ?
C00T C01B C00Q 124.3(9) . . ?
C00W C01C C01U 118.1(8) . . ?
C00Z C01C C00W 120.5(8) . . ?
C00Z C01C C01U 121.2(8) . . ?
C00W C01D Cl06 118.4(6) . . ?
C019 C01D Cl06 115.8(8) . . ?
C019 C01D C00W 125.6(9) . . ?
C01P C01E H01E 120.4 . . ?
C01P C01E C01T 119.2(10) . . ?
C01T C01E H01E 120.4 . . ?
C00Z C01F Cl05 120.5(8) . . ?
C00Z C01F C01O 124.5(10) . . ?
C01O C01F Cl05 115.0(9) . . ?
C01I C01G H01G 120.2 . . ?
C01I C01G C01R 119.6(9) . . ?
C01R C01G H01G 120.2 . . ?
C01K C01H Cl08 119.3(9) . . ?
C01W C01H Cl08 115.9(8) . . ?
C01W C01H C01K 124.5(10) . . ?
C016 C01I Cl0D 119.0(8) . . ?
C016 C01I C01G 120.7(9) . . ?
C01G C01I Cl0D 120.3(7) . . ?
C012 C01J H01J 119.6 . . ?
C01L C01J C012 120.9(9) . . ?
C01L C01J H01J 119.6 . . ?
C01H C01K C018 122.8(10) . . ?
C01S C01K C018 122.7(9) . . ?
C01S C01K C01H 114.4(10) . . ?
C00S C01L H01L 119.5 . . ?
C01J C01L C00S 120.9(9) . . ?
C01J C01L H01L 119.5 . . ?
C01A C01M H01M 119.6 . . ?
C01N C01M C01A 120.8(9) . . ?
C01N C01M H01M 119.6 . . ?
C00V C01N H01N 119.7 . . ?
C01M C01N C00V 120.5(9) . . ?
C01M C01N H01N 119.7 . . ?
C01F C01O H01O 121.3 . . ?
C01P C01O C01F 117.4(10) . . ?
C01P C01O H01O 121.3 . . ?
C01E C01P Cl0A 117.5(8) . . ?
C01O C01P Cl0A 120.0(9) . . ?
C01O C01P C01E 122.5(10) . . ?
C015 C01Q Cl07 122.1(7) . . ?
C016 C01Q Cl07 117.0(8) . . ?
C016 C01Q C015 120.7(8) . . ?
C015 C01R Cl04 120.8(8) . . ?
C01G C01R Cl04 116.7(7) . . ?
C01G C01R C015 122.6(10) . . ?
C01K C01S Cl0B 122.5(10) . . ?
C01V C01S Cl0B 115.5(9) . . ?
C01V C01S C01K 121.8(10) . . ?
C00Z C01T Cl09 121.1(8) . . ?
C01E C01T Cl09 117.9(8) . . ?
C01E C01T C00Z 120.9(10) . . ?
C01X C01U C01C 123.5(11) . . ?
C01X C01U C020 115.0(10) . . ?
C020 C01U C01C 121.4(10) . . ?
C01S C01V H01V 119.6 . . ?
C01Z C01V C01S 120.8(12) . . ?
C01Z C01V H01V 119.6 . . ?
C01H C01W H01W 120.2 . . ?
C01H C01W C01Z 119.6(11) . . ?
C01Z C01W H01W 120.2 . . ?
C01U C01X Cl0C 120.7(9) . . ?
C01U C01X C01Y 124.1(13) . . ?
C01Y C01X Cl0C 114.6(10) . . ?
C01X C01Y H01Y 121.0 . . ?
C021 C01Y C01X 118.1(12) . . ?
C021 C01Y H01Y 121.0 . . ?
C01V C01Z Cl0F 120.1(11) . . ?
C01V C01Z C01W 118.8(12) . . ?
C01W C01Z Cl0F 121.0(11) . . ?
C01U C020 Cl0E 119.9(9) . . ?
C022 C020 Cl0E 117.9(11) . . ?
C022 C020 C01U 122.2(12) . . ?
C01Y C021 Cl0G 118.8(11) . . ?
C022 C021 Cl0G 120.9(13) . . ?
C022 C021 C01Y 120.3(13) . . ?
C020 C022 C021 119.9(14) . . ?
C020 C022 H022 120.1 . . ?
C021 C022 H022 120.1 . . ?
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 C01B 1.737(9) . ?
Cl02 C010 1.704(9) . ?
Cl03 C013 1.687(8) . ?
Cl04 C01R 1.714(11) . ?
Cl05 C01F 1.732(11) . ?
Cl06 C01D 1.738(10) . ?
Cl07 C01Q 1.702(9) . ?
Cl08 C01H 1.718(10) . ?
Cl09 C01T 1.702(11) . ?
Cl0A C01P 1.743(11) . ?
Cl0B C01S 1.707(11) . ?
Cl0C C01X 1.753(15) . ?
Cl0D C01I 1.724(10) . ?
Cl0E C020 1.724(13) . ?
Cl0F C01Z 1.726(14) . ?
Cl0G C021 1.715(15) . ?
N00H C00K 1.379(11) . ?
N00H C00N 1.418(11) . ?
N00H C017 1.419(11) . ?
N00I C00L 1.401(11) . ?
N00I C00R 1.408(12) . ?
N00I C00X 1.432(12) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.402(12) . ?
C00J C00R 1.361(12) . ?
C00K C011 1.401(13) . ?
C00L C00Y 1.396(13) . ?
C00L C01A 1.386(12) . ?
C00M H00M 0.9500 . ?
C00M C00U 1.397(12) . ?
C00M C011 1.412(11) . ?
C00N C00O 1.397(12) . ?
C00N C00S 1.389(13) . ?
C00O C011 1.447(13) . ?
C00O C012 1.372(13) . ?
C00P H00P 0.9500 . ?
C00P C00X 1.372(13) . ?
C00P C013 1.400(12) . ?
C00Q C013 1.426(14) . ?
C00Q C018 1.444(13) . ?
C00Q C01B 1.423(12) . ?
C00R C00U 1.415(12) . ?
C00S H00S 0.9500 . ?
C00S C01L 1.407(14) . ?
C00T H00T 0.9500 . ?
C00T C00X 1.402(14) . ?
C00T C01B 1.376(14) . ?
C00U C00Y 1.424(12) . ?
C00V H00V 0.9500 . ?
C00V C00Y 1.376(13) . ?
C00V C01N 1.420(14) . ?
C00W C010 1.425(12) . ?
C00W C01C 1.437(13) . ?
C00W C01D 1.431(14) . ?
C00Z C01C 1.434(13) . ?
C00Z C01F 1.377(16) . ?
C00Z C01T 1.442(15) . ?
C010 C014 1.410(12) . ?
C012 H012 0.9500 . ?
C012 C01J 1.384(13) . ?
C014 H014 0.9500 . ?
C014 C017 1.398(14) . ?
C015 C018 1.471(14) . ?
C015 C01Q 1.434(15) . ?
C015 C01R 1.421(12) . ?
C016 H016 0.9500 . ?
C016 C01I 1.375(14) . ?
C016 C01Q 1.410(15) . ?
C017 C019 1.409(12) . ?
C018 C01K 1.454(16) . ?
C019 H019 0.9500 . ?
C019 C01D 1.360(12) . ?
C01A H01A 0.9500 . ?
C01A C01M 1.399(13) . ?
C01C C01U 1.490(13) . ?
C01E H01E 0.9500 . ?
C01E C01P 1.377(15) . ?
C01E C01T 1.404(14) . ?
C01F C01O 1.404(14) . ?
C01G H01G 0.9500 . ?
C01G C01I 1.376(16) . ?
C01G C01R 1.399(16) . ?
C01H C01K 1.439(13) . ?
C01H C01W 1.328(16) . ?
C01J H01J 0.9500 . ?
C01J C01L 1.375(14) . ?
C01K C01S 1.411(15) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01N 1.394(15) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C01P 1.371(15) . ?
C01S C01V 1.399(18) . ?
C01U C01X 1.378(16) . ?
C01U C020 1.434(16) . ?
C01V H01V 0.9500 . ?
C01V C01Z 1.377(18) . ?
C01W H01W 0.9500 . ?
C01W C01Z 1.423(18) . ?
C01X C01Y 1.396(15) . ?
C01Y H01Y 0.9500 . ?
C01Y C021 1.40(2) . ?
C020 C022 1.372(17) . ?
C021 C022 1.39(2) . ?
C022 H022 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl02 C010 C014 C017 176.8(8) . . . . ?
Cl05 C01F C01O C01P 175.5(7) . . . . ?
Cl08 C01H C01K C018 0.5(12) . . . . ?
Cl08 C01H C01K C01S 175.2(7) . . . . ?
Cl08 C01H C01W C01Z -177.8(9) . . . . ?
Cl0B C01S C01V C01Z -174.2(9) . . . . ?
Cl0C C01X C01Y C021 177.0(11) . . . . ?
Cl0E C020 C022 C021 176.4(12) . . . . ?
Cl0G C021 C022 C020 178.5(11) . . . . ?
N00H C00K C011 C00M 179.7(8) . . . . ?
N00H C00K C011 C00O 0.9(11) . . . . ?
N00H C00N C00O C011 -0.6(11) . . . . ?
N00H C00N C00O C012 178.5(9) . . . . ?
N00H C00N C00S C01L -179.0(10) . . . . ?
N00H C017 C019 C01D -177.8(9) . . . . ?
N00I C00L C00Y C00U -0.9(10) . . . . ?
N00I C00L C00Y C00V 179.6(8) . . . . ?
N00I C00L C01A C01M 178.2(9) . . . . ?
N00I C00R C00U C00M -179.3(9) . . . . ?
N00I C00R C00U C00Y 0.5(11) . . . . ?
C00J C00K C011 C00M 4.5(15) . . . . ?
C00J C00K C011 C00O -174.3(9) . . . . ?
C00J C00R C00U C00M 2.5(15) . . . . ?
C00J C00R C00U C00Y -177.7(9) . . . . ?
C00K N00H C00N C00O 1.1(11) . . . . ?
C00K N00H C00N C00S 177.9(10) . . . . ?
C00K N00H C017 C014 -44.4(13) . . . . ?
C00K N00H C017 C019 137.3(10) . . . . ?
C00K C00J C00R N00I -178.2(9) . . . . ?
C00K C00J C00R C00U -0.4(15) . . . . ?
C00L N00I C00R C00J 177.0(10) . . . . ?
C00L N00I C00R C00U -1.1(11) . . . . ?
C00L N00I C00X C00P 129.1(11) . . . . ?
C00L N00I C00X C00T -53.8(15) . . . . ?
C00L C01A C01M C01N 1.3(15) . . . . ?
C00M C00U C00Y C00L 180.0(11) . . . . ?
C00M C00U C00Y C00V -0.6(19) . . . . ?
C00N N00H C00K C00J 173.5(10) . . . . ?
C00N N00H C00K C011 -1.2(11) . . . . ?
C00N N00H C017 C014 137.2(10) . . . . ?
C00N N00H C017 C019 -41.1(14) . . . . ?
C00N C00O C011 C00K -0.2(11) . . . . ?
C00N C00O C011 C00M -178.8(10) . . . . ?
C00N C00O C012 C01J 0.9(15) . . . . ?
C00N C00S C01L C01J 1.4(15) . . . . ?
C00O C00N C00S C01L -2.5(15) . . . . ?
C00O C012 C01J C01L -2.0(15) . . . . ?
C00Q C018 C01K C01H 135.8(9) . . . . ?
C00Q C018 C01K C01S -38.5(13) . . . . ?
C00R N00I C00L C00Y 1.3(11) . . . . ?
C00R N00I C00L C01A -178.9(10) . . . . ?
C00R N00I C00X C00P -40.2(16) . . . . ?
C00R N00I C00X C00T 136.8(11) . . . . ?
C00R C00J C00K N00H -177.2(9) . . . . ?
C00R C00J C00K C011 -3.1(14) . . . . ?
C00R C00U C00Y C00L 0.2(11) . . . . ?
C00R C00U C00Y C00V 179.7(10) . . . . ?
C00S C00N C00O C011 -177.6(10) . . . . ?
C00S C00N C00O C012 1.4(16) . . . . ?
C00U C00M C011 C00K -2.2(14) . . . . ?
C00U C00M C011 C00O 176.3(10) . . . . ?
C00W C010 C014 C017 2.5(16) . . . . ?
C00W C01C C01U C01X -129.6(12) . . . . ?
C00W C01C C01U C020 48.5(16) . . . . ?
C00X N00I C00L C00Y -169.4(9) . . . . ?
C00X N00I C00L C01A 10.5(16) . . . . ?
C00X N00I C00R C00J -12.1(17) . . . . ?
C00X N00I C00R C00U 169.8(9) . . . . ?
C00X C00P C013 Cl03 -179.7(9) . . . . ?
C00X C00P C013 C00Q 0.4(16) . . . . ?
C00X C00T C01B Cl01 -176.5(9) . . . . ?
C00X C00T C01B C00Q 3.3(17) . . . . ?
C00Y C00L C01A C01M -2.0(14) . . . . ?
C00Y C00V C01N C01M -3.9(17) . . . . ?
C00Z C01C C01U C01X 46.8(17) . . . . ?
C00Z C01C C01U C020 -135.1(12) . . . . ?
C00Z C01F C01O C01P -1.9(14) . . . . ?
C010 C00W C01C C00Z 46.6(17) . . . . ?
C010 C00W C01C C01U -137.0(11) . . . . ?
C010 C00W C01D Cl06 -174.9(8) . . . . ?
C010 C00W C01D C019 -0.3(16) . . . . ?
C010 C014 C017 N00H 177.4(9) . . . . ?
C010 C014 C017 C019 -4.3(15) . . . . ?
C011 C00M C00U C00R -1.1(14) . . . . ?
C011 C00M C00U C00Y 179.1(10) . . . . ?
C011 C00O C012 C01J 179.6(11) . . . . ?
C012 C00O C011 C00K -179.0(11) . . . . ?
C012 C00O C011 C00M 2(2) . . . . ?
C012 C01J C01L C00S 0.8(15) . . . . ?
C013 C00P C00X N00I 178.4(10) . . . . ?
C013 C00P C00X C00T 1.3(17) . . . . ?
C013 C00Q C018 C015 -50.9(14) . . . . ?
C013 C00Q C018 C01K 124.4(11) . . . . ?
C013 C00Q C01B Cl01 178.2(8) . . . . ?
C013 C00Q C01B C00T -1.6(16) . . . . ?
C014 C017 C019 C01D 3.9(15) . . . . ?
C015 C018 C01K C01H -49.2(13) . . . . ?
C015 C018 C01K C01S 136.6(10) . . . . ?
C017 N00H C00K C00J -5.2(16) . . . . ?
C017 N00H C00K C011 -179.9(9) . . . . ?
C017 N00H C00N C00O 179.8(9) . . . . ?
C017 N00H C00N C00S -3.4(16) . . . . ?
C017 C019 C01D Cl06 173.2(8) . . . . ?
C017 C019 C01D C00W -1.6(16) . . . . ?
C018 C00Q C013 Cl03 -1.4(15) . . . . ?
C018 C00Q C013 C00P 178.5(10) . . . . ?
C018 C00Q C01B Cl01 -0.6(15) . . . . ?
C018 C00Q C01B C00T 179.6(11) . . . . ?
C018 C015 C01Q Cl07 -12.6(12) . . . . ?
C018 C015 C01Q C016 172.7(9) . . . . ?
C018 C015 C01R Cl04 5.5(14) . . . . ?
C018 C015 C01R C01G -174.3(10) . . . . ?
C018 C01K C01S Cl0B -10.3(13) . . . . ?
C018 C01K C01S C01V 175.0(9) . . . . ?
C01A C00L C00Y C00U 179.2(9) . . . . ?
C01A C00L C00Y C00V -0.3(14) . . . . ?
C01A C01M C01N C00V 1.6(18) . . . . ?
C01B C00Q C013 Cl03 179.8(8) . . . . ?
C01B C00Q C013 C00P -0.3(15) . . . . ?
C01B C00Q C018 C015 127.8(11) . . . . ?
C01B C00Q C018 C01K -56.9(14) . . . . ?
C01B C00T C00X N00I 180.0(10) . . . . ?
C01B C00T C00X C00P -3.1(17) . . . . ?
C01C C00W C010 Cl02 8.2(15) . . . . ?
C01C C00W C010 C014 -177.8(10) . . . . ?
C01C C00W C01D Cl06 2.6(15) . . . . ?
C01C C00W C01D C019 177.2(11) . . . . ?
C01C C00Z C01F Cl05 11.5(13) . . . . ?
C01C C00Z C01F C01O -171.2(9) . . . . ?
C01C C00Z C01T Cl09 -4.6(12) . . . . ?
C01C C00Z C01T C01E 172.5(8) . . . . ?
C01C C01U C01X Cl0C -0.1(16) . . . . ?
C01C C01U C01X C01Y 170.5(11) . . . . ?
C01C C01U C020 Cl0E 8.0(16) . . . . ?
C01C C01U C020 C022 -171.5(12) . . . . ?
C01D C00W C010 Cl02 -174.2(8) . . . . ?
C01D C00W C010 C014 -0.2(15) . . . . ?
C01D C00W C01C C00Z -130.7(11) . . . . ?
C01D C00W C01C C01U 45.7(16) . . . . ?
C01F C00Z C01C C00W 46.4(15) . . . . ?
C01F C00Z C01C C01U -129.9(11) . . . . ?
C01F C00Z C01T Cl09 -179.5(7) . . . . ?
C01F C00Z C01T C01E -2.5(13) . . . . ?
C01F C01O C01P Cl0A 175.7(7) . . . . ?
C01F C01O C01P C01E -1.2(15) . . . . ?
C01H C01K C01S Cl0B 175.0(7) . . . . ?
C01H C01K C01S C01V 0.3(13) . . . . ?
C01H C01W C01Z Cl0F -179.3(8) . . . . ?
C01H C01W C01Z C01V 4.6(17) . . . . ?
C01I C016 C01Q Cl07 -175.1(8) . . . . ?
C01I C016 C01Q C015 -0.1(15) . . . . ?
C01I C01G C01R Cl04 -175.9(8) . . . . ?
C01I C01G C01R C015 3.9(16) . . . . ?
C01K C01H C01W C01Z -3.7(15) . . . . ?
C01K C01S C01V C01Z 0.8(16) . . . . ?
C01N C00V C00Y C00L 3.2(15) . . . . ?
C01N C00V C00Y C00U -176.1(11) . . . . ?
C01P C01E C01T Cl09 176.9(8) . . . . ?
C01P C01E C01T C00Z -0.2(14) . . . . ?
C01Q C015 C018 C00Q -41.4(13) . . . . ?
C01Q C015 C018 C01K 143.5(9) . . . . ?
C01Q C015 C01R Cl04 177.5(7) . . . . ?
C01Q C015 C01R C01G -2.3(14) . . . . ?
C01Q C016 C01I Cl0D -179.8(8) . . . . ?
C01Q C016 C01I C01G 1.7(16) . . . . ?
C01R C015 C018 C00Q 130.2(10) . . . . ?
C01R C015 C018 C01K -44.9(14) . . . . ?
C01R C015 C01Q Cl07 175.1(7) . . . . ?
C01R C015 C01Q C016 0.4(13) . . . . ?
C01R C01G C01I Cl0D 178.0(8) . . . . ?
C01R C01G C01I C016 -3.5(16) . . . . ?
C01S C01V C01Z Cl0F -179.4(8) . . . . ?
C01S C01V C01Z C01W -3.2(18) . . . . ?
C01T C00Z C01C C00W -128.2(11) . . . . ?
C01T C00Z C01C C01U 55.5(15) . . . . ?
C01T C00Z C01F Cl05 -173.6(7) . . . . ?
C01T C00Z C01F C01O 3.7(13) . . . . ?
C01T C01E C01P Cl0A -174.8(7) . . . . ?
C01T C01E C01P C01O 2.2(15) . . . . ?
C01U C01X C01Y C021 6(2) . . . . ?
C01U C020 C022 C021 -4(2) . . . . ?
C01W C01H C01K C018 -173.5(9) . . . . ?
C01W C01H C01K C01S 1.2(13) . . . . ?
C01X C01U C020 Cl0E -173.8(9) . . . . ?
C01X C01U C020 C022 6.8(18) . . . . ?
C01X C01Y C021 Cl0G -179.2(10) . . . . ?
C01X C01Y C021 C022 -3(2) . . . . ?
C01Y C021 C022 C020 2(2) . . . . ?
C020 C01U C01X Cl0C -178.2(9) . . . . ?
C020 C01U C01X C01Y -7.7(18) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0713 -3.1971 2.6285 0.1739 0.7374 0.6527
0.1812 5.9559 -13.8989 0.1239 0.5073 -0.8528
0.0421 -5.8511 13.8684 -0.1324 -0.5431 0.8292
0.5521 -5.5698 13.6990 -0.1507 -0.6209 0.7693
4.6658 4.6604 -6.4804 -0.1217 -0.5214 -0.8446
-1.8846 3.5389 11.1841 0.6913 -0.4202 0.5878
0.2380 -8.9502 -4.9571 -0.8533 0.5214 0.0092
-0.2380 8.9502 4.9571 0.8533 -0.5214 -0.0092
-0.7327 -10.4930 -0.5994 -0.8003 0.4904 0.3450
0.1472 6.5402 8.2752 0.7138 -0.6748 0.1871
-0.0080 -6.1726 -8.7745 -0.7067 0.6679 -0.2336
4.6227 -2.9273 5.6478 -0.4291 -0.9024 -0.0394
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.637 0.000 0.000 580.8 130.0 '2.6 toluene'
2 0.405 0.596 0.330 15.1 0.0 ?
3 0.595 0.404 0.670 15.1 0.0 ?
