#------------------------------------------------------------------------------
#$Date: 2020-07-28 23:56:26 +0300 (Tue, 28 Jul 2020) $
#$Revision: 254622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517877.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_4517877
loop_
_publ_author_name
'Xing, Zhou'
'Li, Shu-Hui'
'Xie, Fang-Fang'
'Xu, Piao-Yang'
'Deng, Lin-Long'
'Zhong, Xinxian'
'Xie, Su-Yuan'
_publ_section_title
;
 Mixed Fullerene Electron Transport Layers with Fluorocarbon Chains
 Assembling on the Surface: A Moisture-Resistant Coverage for Perovskite
 Solar Cells.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c10074
_journal_year                    2020
_chemical_formula_moiety         'C6 H4 Cl2, 2(C73 H13 F3 O2)'
_chemical_formula_sum            'C152 H30 Cl2 F6 O4'
_chemical_formula_weight         2104.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.588(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6518(5)
_cell_length_b                   17.7950(3)
_cell_length_c                   19.3911(4)
_cell_measurement_reflns_used    13705
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      65.8960
_cell_measurement_theta_min      3.5820
_cell_volume                     8302.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -31.00  32.00   1.00    1.00    --  -40.57  37.00 -30.00   63
  2  ω    -83.00  20.00   1.00    1.00    --  -40.57  19.00 -90.00  103
  3  ω     57.00  91.00   1.00    1.00    --   40.57-125.00-180.00   34
  4  ω     50.00 108.00   1.00    2.93    --   91.16 -94.00-180.00   58
  5  ω     29.00  90.00   1.00    2.93    --   91.16 -30.00   0.00   61
  6  ω     16.00  93.00   1.00    2.93    --   91.16 -45.00 -60.00   77
  7  ω     58.00 126.00   1.00    2.93    --   91.16  77.00 -90.00   68
  8  ω     95.00 157.00   1.00    2.93    --   91.16 125.00 -30.00   62
  9  ω    108.00 150.00   1.00    2.93    --   91.16 125.00   0.00   42
 10  ω    101.00 160.00   1.00    2.93    --   91.16 125.00-120.00   59
 11  ω     17.00  42.00   1.00    2.93    --   91.16 -45.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305316000
_diffrn_orient_matrix_UB_12      -0.0719013000
_diffrn_orient_matrix_UB_13      0.0140893000
_diffrn_orient_matrix_UB_21      0.0147315000
_diffrn_orient_matrix_UB_22      -0.0371353000
_diffrn_orient_matrix_UB_23      -0.0652365000
_diffrn_orient_matrix_UB_31      0.0544326000
_diffrn_orient_matrix_UB_32      -0.0305699000
_diffrn_orient_matrix_UB_33      0.0465365000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32591
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        65.948
_diffrn_reflns_theta_max         65.948
_diffrn_reflns_theta_min         3.409
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         14115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0580
_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)+(0.1001P)²+4.5655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11733
_reflns_number_total             14115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c10074_si_001.cif
_cod_data_source_block           c73f3o2h13
_cod_database_code               4517877
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C152O4F6Cl2H26
_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   0.810
_shelx_estimated_absorpt_t_min   0.758
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C68A(H68A,H68B), C69A(H69A,H69B), C70A(H70A,H70B), C72A(H72A,H72B), C68B(H68C,
 H68D), C69B(H69C,H69D), C70B(H70C,H70D), C72B(H72C,H72D)
2.b Aromatic/amide H refined with riding coordinates:
 C3C(H3C), C4C(H4C), C5C(H5C), C6C(H6C), C63A(H63A), C64A(H64A), C65A(H65A),
 C66A(H66A), C67A(H67A), C63B(H63B), C64B(H64B), C65B(H65B), C66B(H66B),
 C67B(H67B)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.219
_oxdiff_exptl_absorpt_empirical_full_min 0.563
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cl1C Cl 0.33551(3) 0.44445(4) 0.89546(4) 0.0454(2) Uani 1 1 d . . . . .
Cl2C Cl 0.26894(4) 0.32044(4) 0.79605(5) 0.0565(3) Uani 1 1 d . . . . .
C1C C 0.28333(12) 0.46950(16) 0.82448(16) 0.0346(6) Uani 1 1 d . . . . .
C2C C 0.25339(12) 0.41480(18) 0.78070(17) 0.0401(7) Uani 1 1 d . . . . .
C3C C 0.21203(13) 0.4351(2) 0.72419(19) 0.0499(9) Uani 1 1 d . . . . .
H3C H 0.191735 0.398498 0.695381 0.060 Uiso 1 1 calc R . . . .
C4C C 0.20057(13) 0.5119(3) 0.7102(2) 0.0561(10) Uani 1 1 d . . . . .
H4C H 0.172246 0.526427 0.672526 0.067 Uiso 1 1 calc R . . . .
C5C C 0.23171(13) 0.5653(2) 0.75277(19) 0.0459(8) Uani 1 1 d . . . . .
H5C H 0.225060 0.615982 0.742671 0.055 Uiso 1 1 calc R . . . .
C6C C 0.27250(12) 0.54468(17) 0.81002(17) 0.0383(7) Uani 1 1 d . . . . .
H6C H 0.292734 0.581270 0.838919 0.046 Uiso 1 1 calc R . . . .
F1A F 0.36218(6) 0.40098(11) 0.59654(9) 0.0433(4) Uani 1 1 d . . . . .
F2A F 0.33471(7) 0.46257(10) 0.67865(9) 0.0391(4) Uani 1 1 d . . . . .
F3A F 0.29659(7) 0.35658(9) 0.64069(9) 0.0376(4) Uani 1 1 d . . . . .
O1A O 0.17924(8) 0.38662(12) 0.54270(11) 0.0402(5) Uani 1 1 d . . . . .
O2A O 0.25745(7) 0.41599(10) 0.50651(10) 0.0280(4) Uani 1 1 d . . . . .
C1A C 0.04164(10) 0.19637(13) 0.33343(13) 0.0206(5) Uani 1 1 d . . . . .
C2A C 0.07356(10) 0.13985(13) 0.28892(13) 0.0210(5) Uani 1 1 d . . . . .
C3A C 0.04463(10) 0.06687(13) 0.26927(13) 0.0225(5) Uani 1 1 d . . . . .
C4A C -0.00201(10) 0.04472(13) 0.29280(14) 0.0248(5) Uani 1 1 d . . . . .
C5A C -0.03036(10) 0.09599(15) 0.33227(13) 0.0255(5) Uani 1 1 d . . . . .
C6A C -0.01163(10) 0.16767(15) 0.34694(13) 0.0239(5) Uani 1 1 d . . . . .
C7A C -0.05091(11) 0.22965(16) 0.33650(13) 0.0268(6) Uani 1 1 d . . . . .
C8A C -0.02605(11) 0.29258(14) 0.30811(14) 0.0272(6) Uani 1 1 d . . . . .
C9A C 0.02823(10) 0.27107(14) 0.29968(14) 0.0244(5) Uani 1 1 d . . . . .
C10A C 0.04619(10) 0.29497(13) 0.24043(14) 0.0239(5) Uani 1 1 d . . . . .
C11A C 0.07473(10) 0.24329(15) 0.20089(14) 0.0249(5) Uani 1 1 d . . . . .
C12A C 0.08387(10) 0.17012(15) 0.22170(14) 0.0238(5) Uani 1 1 d . . . . .
C13A C 0.07345(10) 0.11135(15) 0.16958(14) 0.0249(5) Uani 1 1 d . . . . .
C14A C 0.04946(10) 0.04822(14) 0.19871(14) 0.0257(5) Uani 1 1 d . . . . .
C15A C 0.00934(11) 0.00414(14) 0.15455(15) 0.0295(6) Uani 1 1 d . . . . .
C16A C -0.03857(12) -0.02046(13) 0.17978(16) 0.0317(6) Uani 1 1 d . . . . .
C17A C -0.04442(11) 0.00034(14) 0.24648(15) 0.0299(6) Uani 1 1 d . . . . .
C18A C -0.09821(11) 0.02304(16) 0.25745(16) 0.0337(6) Uani 1 1 d . . . . .
C19A C -0.08989(11) 0.08211(17) 0.30968(15) 0.0321(6) Uani 1 1 d . . . . .
C20A C -0.12764(11) 0.14141(17) 0.30328(14) 0.0318(6) Uani 1 1 d . . . . .
C21A C -0.10749(11) 0.21696(17) 0.31694(14) 0.0307(6) Uani 1 1 d . . . . .
C22A C -0.14273(11) 0.26633(17) 0.26642(14) 0.0321(6) Uani 1 1 d . . . . .
C23A C -0.11856(12) 0.32749(16) 0.23857(15) 0.0331(6) Uani 1 1 d . . . . .
C24A C -0.05965(12) 0.34063(14) 0.25950(15) 0.0307(6) Uani 1 1 d . . . . .
C25A C -0.04019(12) 0.36617(13) 0.19903(15) 0.0295(6) Uani 1 1 d . . . . .
C26A C 0.01118(11) 0.34325(13) 0.18923(15) 0.0278(6) Uani 1 1 d . . . . .
C27A C 0.01787(11) 0.32296(14) 0.11966(15) 0.0287(6) Uani 1 1 d . . . . .
C28A C 0.05676(10) 0.26134(15) 0.12652(14) 0.0284(6) Uani 1 1 d . . . . .
C29A C 0.04856(10) 0.20463(16) 0.07565(14) 0.0289(6) Uani 1 1 d . . . . .
C30A C 0.05722(10) 0.12801(16) 0.09793(14) 0.0285(6) Uani 1 1 d . . . . .
C31A C 0.01544(11) 0.08285(16) 0.05270(14) 0.0298(6) Uani 1 1 d . . . . .
C32A C -0.00801(11) 0.02213(15) 0.08024(15) 0.0305(6) Uani 1 1 d . . . . .
C33A C -0.06691(12) 0.00797(14) 0.05922(15) 0.0317(6) Uani 1 1 d . . . . .
C34A C -0.08603(12) -0.01840(14) 0.12002(16) 0.0331(6) Uani 1 1 d . . . . .
C35A C -0.13757(11) 0.00368(15) 0.13115(16) 0.0339(6) Uani 1 1 d . . . . .
C36A C -0.14395(11) 0.02496(16) 0.20101(16) 0.0345(7) Uani 1 1 d . . . . .
C37A C -0.18311(11) 0.08609(18) 0.19399(16) 0.0345(7) Uani 1 1 d . . . . .
C38A C -0.17494(11) 0.14360(18) 0.24375(15) 0.0352(7) Uani 1 1 d . . . . .
C39A C -0.18400(11) 0.22093(18) 0.22142(15) 0.0335(6) Uani 1 1 d . . . . .
C40A C -0.20113(10) 0.23827(17) 0.14952(15) 0.0313(6) Uani 1 1 d . . . . .
C41A C -0.17648(11) 0.30136(15) 0.12059(14) 0.0297(6) Uani 1 1 d . . . . .
C42A C -0.13610(11) 0.34525(15) 0.16441(15) 0.0304(6) Uani 1 1 d . . . . .
C43A C -0.08749(12) 0.36955(14) 0.13949(15) 0.0309(6) Uani 1 1 d . . . . .
C44A C -0.08086(12) 0.34962(14) 0.07293(15) 0.0302(6) Uani 1 1 d . . . . .
C45A C -0.02725(12) 0.32638(15) 0.06226(14) 0.0296(6) Uani 1 1 d . . . . .
C46A C -0.03573(11) 0.26718(16) 0.01018(14) 0.0289(6) Uani 1 1 d . . . . .
C47A C 0.00135(11) 0.20796(16) 0.01639(14) 0.0293(6) Uani 1 1 d . . . . .
C48A C -0.01921(11) 0.13190(17) 0.00185(14) 0.0300(6) Uani 1 1 d . . . . .
C49A C -0.07592(11) 0.11855(16) -0.01859(13) 0.0274(6) Uani 1 1 d . . . . .
C50A C -0.10035(11) 0.05518(15) 0.00993(15) 0.0295(6) Uani 1 1 d . . . . .
C51A C -0.15409(10) 0.07778(15) 0.02111(15) 0.0279(6) Uani 1 1 d . . . . .
C52A C -0.17254(11) 0.05242(15) 0.08007(15) 0.0303(6) Uani 1 1 d . . . . .
C53A C -0.20088(11) 0.10394(17) 0.11872(15) 0.0328(6) Uani 1 1 d . . . . .
C54A C -0.20921(10) 0.17801(16) 0.09780(15) 0.0300(6) Uani 1 1 d . . . . .
C55A C -0.18979(10) 0.20420(15) 0.03684(13) 0.0260(5) Uani 1 1 d . . . . .
C56A C -0.16958(11) 0.28063(15) 0.05109(14) 0.0276(6) Uani 1 1 d . . . . .
C57A C -0.12299(11) 0.30433(14) 0.02706(14) 0.0270(6) Uani 1 1 d . . . . .
C58A C -0.09541(11) 0.25336(15) -0.01132(13) 0.0275(6) Uani 1 1 d . . . . .
C59A C -0.11484(11) 0.18087(15) -0.02589(13) 0.0263(5) Uani 1 1 d . . . . .
C60A C -0.16304(10) 0.15572(15) -0.00071(13) 0.0246(5) Uani 1 1 d . . . . .
C61A C 0.09966(10) 0.16689(13) 0.36292(13) 0.0222(5) Uani 1 1 d . . . . .
C62A C 0.11008(10) 0.10813(13) 0.42010(13) 0.0226(5) Uani 1 1 d . . . . .
C63A C 0.15199(10) 0.05535(14) 0.41903(14) 0.0268(6) Uani 1 1 d . . . . .
H63A H 0.170180 0.055214 0.381751 0.032 Uiso 1 1 calc R . . . .
C64A C 0.16657(11) 0.00341(15) 0.47291(15) 0.0306(6) Uani 1 1 d . . . . .
H64A H 0.195147 -0.030507 0.472220 0.037 Uiso 1 1 calc R . . . .
C65A C 0.13900(12) 0.00148(15) 0.52779(15) 0.0327(6) Uani 1 1 d . . . . .
H65A H 0.148521 -0.033967 0.563637 0.039 Uiso 1 1 calc R . . . .
C66A C 0.09713(12) 0.05283(16) 0.52876(15) 0.0335(6) Uani 1 1 d . . . . .
H66A H 0.078187 0.051585 0.565303 0.040 Uiso 1 1 calc R . . . .
C67A C 0.08307(11) 0.10632(15) 0.47568(14) 0.0278(6) Uani 1 1 d . . . . .
H67A H 0.055304 0.141182 0.477471 0.033 Uiso 1 1 calc R . . . .
C68A C 0.14626(10) 0.22438(14) 0.37010(14) 0.0253(5) Uani 1 1 d . . . . .
H68A H 0.181610 0.198174 0.379004 0.030 Uiso 1 1 calc R . . . .
H68B H 0.142433 0.251210 0.325753 0.030 Uiso 1 1 calc R . . . .
C69A C 0.14678(10) 0.28078(14) 0.42892(14) 0.0265(6) Uani 1 1 d . . . . .
H69A H 0.148549 0.254508 0.473189 0.032 Uiso 1 1 calc R . . . .
H69B H 0.112875 0.310257 0.418665 0.032 Uiso 1 1 calc R . . . .
C70A C 0.19683(11) 0.33235(14) 0.43546(14) 0.0258(5) Uani 1 1 d . . . . .
H70A H 0.229416 0.301941 0.435040 0.031 Uiso 1 1 calc R . . . .
H70B H 0.191000 0.365041 0.394472 0.031 Uiso 1 1 calc R . . . .
C71A C 0.20812(10) 0.38003(14) 0.50094(14) 0.0256(5) Uani 1 1 d . . . . .
C72A C 0.27565(11) 0.46244(15) 0.56693(14) 0.0289(6) Uani 1 1 d . . . . .
H72A H 0.244171 0.476588 0.586641 0.035 Uiso 1 1 calc R . . . .
H72B H 0.292395 0.507933 0.553465 0.035 Uiso 1 1 calc R . . . .
C73A C 0.31710(11) 0.42046(16) 0.62073(15) 0.0295(6) Uani 1 1 d . . . . .
F1B F 0.23982(9) 0.15115(11) 0.76281(10) 0.0527(5) Uani 1 1 d . . . . .
F2B F 0.15668(8) 0.12147(10) 0.71107(12) 0.0553(6) Uani 1 1 d . . . . .
F3B F 0.22552(7) 0.05212(9) 0.70012(11) 0.0462(5) Uani 1 1 d . . . . .
O1B O 0.24292(9) 0.19566(16) 0.52167(13) 0.0538(7) Uani 1 1 d . . . . .
O2B O 0.27016(8) 0.16994(12) 0.63623(11) 0.0365(5) Uani 1 1 d . . . . .
C1B C 0.49561(10) 0.27229(13) 0.46077(12) 0.0190(5) Uani 1 1 d . . . . .
C2B C 0.44747(9) 0.23749(13) 0.39808(13) 0.0198(5) Uani 1 1 d . . . . .
C3B C 0.44726(9) 0.26753(13) 0.32625(13) 0.0197(5) Uani 1 1 d . . . . .
C4B C 0.47991(10) 0.32708(13) 0.31396(13) 0.0206(5) Uani 1 1 d . . . . .
C5B C 0.52316(10) 0.35849(12) 0.37124(13) 0.0202(5) Uani 1 1 d . . . . .
C6B C 0.53214(10) 0.32936(12) 0.43820(13) 0.0200(5) Uani 1 1 d . . . . .
C7B C 0.58816(10) 0.31670(14) 0.47744(13) 0.0228(5) Uani 1 1 d . . . . .
C8B C 0.58943(10) 0.24747(14) 0.51620(12) 0.0225(5) Uani 1 1 d . . . . .
C9B C 0.53444(10) 0.21668(14) 0.50225(12) 0.0213(5) Uani 1 1 d . . . . .
C10B C 0.52745(10) 0.14000(14) 0.49510(13) 0.0233(5) Uani 1 1 d . . . . .
C11B C 0.48426(10) 0.10827(13) 0.43832(14) 0.0231(5) Uani 1 1 d . . . . .
C12B C 0.44947(9) 0.15424(13) 0.39061(14) 0.0209(5) Uani 1 1 d . . . . .
C13B C 0.43838(10) 0.13685(14) 0.31641(14) 0.0237(5) Uani 1 1 d . . . . .
C14B C 0.43702(9) 0.20619(14) 0.27660(13) 0.0223(5) Uani 1 1 d . . . . .
C15B C 0.45688(10) 0.20775(15) 0.21497(14) 0.0258(5) Uani 1 1 d . . . . .
C16B C 0.48987(10) 0.27001(15) 0.20119(13) 0.0259(5) Uani 1 1 d . . . . .
C17B C 0.50183(10) 0.32845(14) 0.25050(14) 0.0238(5) Uani 1 1 d . . . . .
C18B C 0.55692(11) 0.36063(14) 0.26726(14) 0.0259(6) Uani 1 1 d . . . . .
C19B C 0.57023(10) 0.37901(13) 0.34127(14) 0.0247(5) Uani 1 1 d . . . . .
C20B C 0.62428(10) 0.36938(13) 0.38005(14) 0.0255(5) Uani 1 1 d . . . . .
C21B C 0.63363(10) 0.33777(14) 0.44951(14) 0.0254(6) Uani 1 1 d . . . . .
C22B C 0.68192(10) 0.28923(15) 0.45948(14) 0.0270(6) Uani 1 1 d . . . . .
C23B C 0.68301(10) 0.22309(15) 0.49718(14) 0.0256(5) Uani 1 1 d . . . . .
C24B C 0.63620(10) 0.20160(15) 0.52670(13) 0.0247(5) Uani 1 1 d . . . . .
C25B C 0.62905(10) 0.12167(15) 0.52056(13) 0.0256(5) Uani 1 1 d . . . . .
C26B C 0.57594(11) 0.09171(14) 0.50440(13) 0.0253(5) Uani 1 1 d . . . . .
C27B C 0.56295(11) 0.03034(14) 0.45404(15) 0.0272(6) Uani 1 1 d . . . . .
C28B C 0.50698(11) 0.04070(13) 0.41315(15) 0.0268(6) Uani 1 1 d . . . . .
C29B C 0.49422(11) 0.02221(14) 0.34161(15) 0.0282(6) Uani 1 1 d . . . . .
C30B C 0.45915(10) 0.07119(14) 0.29164(15) 0.0265(6) Uani 1 1 d . . . . .
C31B C 0.47972(10) 0.07318(15) 0.22725(15) 0.0298(6) Uani 1 1 d . . . . .
C32B C 0.47883(10) 0.13968(16) 0.18967(14) 0.0286(6) Uani 1 1 d . . . . .
C33B C 0.52577(11) 0.16106(16) 0.16027(13) 0.0292(6) Uani 1 1 d . . . . .
C34B C 0.53287(11) 0.24162(16) 0.16770(13) 0.0285(6) Uani 1 1 d . . . . .
C35B C 0.58556(11) 0.27270(16) 0.18390(14) 0.0293(6) Uani 1 1 d . . . . .
C36B C 0.59810(11) 0.33347(14) 0.23435(15) 0.0281(6) Uani 1 1 d . . . . .
C37B C 0.65417(11) 0.32313(15) 0.27483(15) 0.0297(6) Uani 1 1 d . . . . .
C38B C 0.66724(10) 0.34081(14) 0.34602(15) 0.0280(6) Uani 1 1 d . . . . .
C39B C 0.70278(10) 0.29132(15) 0.39562(15) 0.0273(6) Uani 1 1 d . . . . .
C40B C 0.72407(10) 0.22611(15) 0.37161(15) 0.0272(6) Uani 1 1 d . . . . .
C41B C 0.72513(10) 0.15650(15) 0.41086(14) 0.0260(5) Uani 1 1 d . . . . .
C42B C 0.70537(10) 0.15480(15) 0.47278(14) 0.0261(6) Uani 1 1 d . . . . .
C43B C 0.67195(10) 0.09256(15) 0.48701(14) 0.0271(6) Uani 1 1 d . . . . .
C44B C 0.65964(11) 0.03382(14) 0.43881(14) 0.0274(6) Uani 1 1 d . . . . .
C45B C 0.60424(11) 0.00199(14) 0.42158(15) 0.0281(6) Uani 1 1 d . . . . .
C46B C 0.59084(11) -0.01661(13) 0.34752(15) 0.0282(6) Uani 1 1 d . . . . .
C47B C 0.53716(11) -0.00640(14) 0.30789(16) 0.0290(6) Uani 1 1 d . . . . .
C48B C 0.52820(11) 0.02468(15) 0.23744(15) 0.0303(6) Uani 1 1 d . . . . .
C49B C 0.57342(11) 0.04522(15) 0.20856(14) 0.0289(6) Uani 1 1 d . . . . .
C50B C 0.57217(11) 0.11446(16) 0.16977(14) 0.0296(6) Uani 1 1 d . . . . .
C51B C 0.62731(11) 0.14694(16) 0.18672(13) 0.0277(6) Uani 1 1 d . . . . .
C52B C 0.63405(11) 0.22425(16) 0.19363(14) 0.0284(6) Uani 1 1 d . . . . .
C53B C 0.67619(11) 0.25539(15) 0.24988(14) 0.0279(6) Uani 1 1 d . . . . .
C54B C 0.71032(10) 0.20773(15) 0.29747(14) 0.0250(5) Uani 1 1 d . . . . .
C55B C 0.70343(10) 0.12712(15) 0.29043(14) 0.0250(5) Uani 1 1 d . . . . .
C56B C 0.71263(10) 0.09529(15) 0.36090(14) 0.0259(6) Uani 1 1 d . . . . .
C57B C 0.68039(10) 0.03514(14) 0.37443(14) 0.0268(6) Uani 1 1 d . . . . .
C58B C 0.63795(10) 0.00408(14) 0.31792(15) 0.0264(6) Uani 1 1 d . . . . .
C59B C 0.62941(10) 0.03416(14) 0.25028(14) 0.0264(6) Uani 1 1 d . . . . .
C60B C 0.66283(10) 0.09740(15) 0.23642(14) 0.0274(6) Uani 1 1 d . . . . .
C61B C 0.43458(10) 0.28125(13) 0.45956(13) 0.0207(5) Uani 1 1 d . . . . .
C62B C 0.41017(10) 0.35869(13) 0.44488(13) 0.0210(5) Uani 1 1 d . . . . .
C63B C 0.36116(10) 0.37017(14) 0.39545(14) 0.0244(5) Uani 1 1 d . . . . .
H63B H 0.344914 0.330558 0.367034 0.029 Uiso 1 1 calc R . . . .
C64B C 0.33600(11) 0.44073(15) 0.38798(14) 0.0270(6) Uani 1 1 d . . . . .
H64B H 0.302936 0.448192 0.354937 0.032 Uiso 1 1 calc R . . . .
C65B C 0.36067(11) 0.49981(14) 0.43026(14) 0.0283(6) Uani 1 1 d . . . . .
H65B H 0.343829 0.546855 0.425882 0.034 Uiso 1 1 calc R . . . .
C66B C 0.40984(11) 0.48902(14) 0.47852(15) 0.0292(6) Uani 1 1 d . . . . .
H66B H 0.426532 0.529016 0.506033 0.035 Uiso 1 1 calc R . . . .
C67B C 0.43472(11) 0.41856(14) 0.48636(14) 0.0249(5) Uani 1 1 d . . . . .
H67B H 0.467839 0.411407 0.519390 0.030 Uiso 1 1 calc R . . . .
C68B C 0.41486(10) 0.23944(14) 0.51800(14) 0.0242(5) Uani 1 1 d . . . . .
H68C H 0.431036 0.189516 0.521941 0.029 Uiso 1 1 calc R . . . .
H68D H 0.429225 0.265227 0.562290 0.029 Uiso 1 1 calc R . . . .
C69B C 0.35250(10) 0.23157(14) 0.50876(14) 0.0238(5) Uani 1 1 d . . . . .
H69C H 0.337586 0.201662 0.467124 0.029 Uiso 1 1 calc R . . . .
H69D H 0.335142 0.280739 0.502509 0.029 Uiso 1 1 calc R . . . .
C70B C 0.34002(11) 0.19354(15) 0.57423(15) 0.0287(6) Uani 1 1 d . . . . .
H70C H 0.356248 0.143640 0.578641 0.034 Uiso 1 1 calc R . . . .
H70D H 0.357518 0.222039 0.615776 0.034 Uiso 1 1 calc R . . . .
C71B C 0.27984(11) 0.18725(14) 0.57204(15) 0.0275(6) Uani 1 1 d . . . . .
C72B C 0.21266(11) 0.16748(18) 0.63977(18) 0.0398(7) Uani 1 1 d . . . . .
H72C H 0.190757 0.143873 0.597724 0.048 Uiso 1 1 calc R . . . .
H72D H 0.198586 0.217906 0.643362 0.048 Uiso 1 1 calc R . . . .
C73B C 0.20940(12) 0.12309(15) 0.70344(17) 0.0340(7) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
C2C C1C Cl1C 120.6(2) . . ?
C6C C1C Cl1C 119.3(2) . . ?
C6C C1C C2C 120.0(3) . . ?
C1C C2C Cl2C 120.3(3) . . ?
C3C C2C Cl2C 119.3(3) . . ?
C3C C2C C1C 120.4(3) . . ?
C2C C3C H3C 120.3 . . ?
C2C C3C C4C 119.4(3) . . ?
C4C C3C H3C 120.3 . . ?
C3C C4C H4C 120.3 . . ?
C5C C4C C3C 119.4(3) . . ?
C5C C4C H4C 120.3 . . ?
C4C C5C H5C 119.5 . . ?
C6C C5C C4C 120.9(3) . . ?
C6C C5C H5C 119.5 . . ?
C1C C6C H6C 120.1 . . ?
C5C C6C C1C 119.8(3) . . ?
C5C C6C H6C 120.1 . . ?
C71A O2A C72A 117.1(2) . . ?
C6A C1A C2A 115.3(2) . . ?
C6A C1A C9A 105.4(2) . . ?
C6A C1A C61A 127.8(2) . . ?
C9A C1A C2A 113.8(2) . . ?
C9A C1A C61A 125.3(2) . . ?
C61A C1A C2A 57.47(15) . . ?
C3A C2A C1A 114.36(19) . . ?
C3A C2A C61A 126.8(2) . . ?
C12A C2A C1A 115.8(2) . . ?
C12A C2A C3A 104.8(2) . . ?
C12A C2A C61A 126.7(2) . . ?
C61A C2A C1A 57.26(15) . . ?
C4A C3A C2A 123.3(2) . . ?
C4A C3A C14A 119.7(2) . . ?
C14A C3A C2A 108.1(2) . . ?
C3A C4A C5A 121.4(2) . . ?
C3A C4A C17A 119.2(2) . . ?
C17A C4A C5A 107.5(2) . . ?
C6A C5A C4A 120.9(2) . . ?
C6A C5A C19A 119.6(2) . . ?
C19A C5A C4A 107.6(2) . . ?
C5A C6A C1A 123.8(2) . . ?
C5A C6A C7A 119.7(2) . . ?
C7A C6A C1A 107.6(2) . . ?
C8A C7A C6A 108.5(2) . . ?
C21A C7A C6A 121.1(3) . . ?
C21A C7A C8A 120.6(2) . . ?
C9A C8A C7A 108.7(2) . . ?
C24A C8A C7A 119.5(2) . . ?
C24A C8A C9A 121.0(3) . . ?
C8A C9A C1A 108.2(2) . . ?
C10A C9A C1A 124.0(2) . . ?
C10A C9A C8A 119.2(2) . . ?
C9A C10A C11A 121.1(2) . . ?
C9A C10A C26A 120.0(2) . . ?
C26A C10A C11A 107.2(2) . . ?
C12A C11A C10A 120.5(2) . . ?
C12A C11A C28A 120.0(2) . . ?
C28A C11A C10A 107.6(2) . . ?
C11A C12A C2A 123.8(2) . . ?
C11A C12A C13A 119.5(2) . . ?
C13A C12A C2A 108.4(2) . . ?
C12A C13A C14A 108.5(2) . . ?
C30A C13A C12A 121.0(2) . . ?
C30A C13A C14A 120.3(2) . . ?
C3A C14A C13A 108.6(2) . . ?
C15A C14A C3A 121.2(2) . . ?
C15A C14A C13A 119.5(2) . . ?
C14A C15A C16A 119.0(3) . . ?
C14A C15A C32A 120.1(3) . . ?
C16A C15A C32A 108.6(2) . . ?
C15A C16A C34A 107.3(3) . . ?
C17A C16A C15A 119.8(2) . . ?
C17A C16A C34A 120.5(3) . . ?
C16A C17A C4A 121.0(2) . . ?
C16A C17A C18A 119.9(2) . . ?
C18A C17A C4A 108.4(2) . . ?
C19A C18A C17A 108.2(2) . . ?
C36A C18A C17A 120.2(3) . . ?
C36A C18A C19A 120.1(3) . . ?
C18A C19A C5A 108.3(2) . . ?
C20A C19A C5A 120.5(3) . . ?
C20A C19A C18A 119.9(3) . . ?
C19A C20A C21A 119.6(2) . . ?
C19A C20A C38A 119.7(3) . . ?
C21A C20A C38A 107.9(3) . . ?
C7A C21A C20A 119.4(2) . . ?
C7A C21A C22A 120.3(3) . . ?
C20A C21A C22A 108.0(2) . . ?
C23A C22A C21A 119.1(3) . . ?
C23A C22A C39A 120.4(2) . . ?
C39A C22A C21A 108.0(3) . . ?
C22A C23A C24A 120.3(2) . . ?
C22A C23A C42A 119.5(3) . . ?
C24A C23A C42A 108.1(3) . . ?
C8A C24A C23A 120.2(3) . . ?
C8A C24A C25A 119.3(2) . . ?
C25A C24A C23A 108.5(2) . . ?
C24A C25A C43A 108.0(2) . . ?
C26A C25A C24A 119.9(2) . . ?
C26A C25A C43A 120.2(3) . . ?
C25A C26A C10A 120.5(3) . . ?
C25A C26A C27A 119.9(2) . . ?
C27A C26A C10A 108.7(2) . . ?
C26A C27A C28A 108.3(2) . . ?
C45A C27A C26A 120.2(3) . . ?
C45A C27A C28A 120.4(3) . . ?
C27A C28A C11A 108.2(2) . . ?
C29A C28A C11A 120.6(2) . . ?
C29A C28A C27A 119.6(2) . . ?
C28A C29A C30A 119.1(2) . . ?
C28A C29A C47A 120.0(3) . . ?
C30A C29A C47A 108.6(2) . . ?
C13A C30A C29A 119.7(2) . . ?
C13A C30A C31A 120.0(3) . . ?
C29A C30A C31A 107.9(2) . . ?
C30A C31A C48A 108.4(2) . . ?
C32A C31A C30A 120.2(2) . . ?
C32A C31A C48A 119.9(2) . . ?
C31A C32A C15A 119.9(2) . . ?
C31A C32A C33A 120.4(3) . . ?
C33A C32A C15A 107.7(3) . . ?
C34A C33A C32A 108.3(2) . . ?
C50A C33A C32A 119.7(3) . . ?
C50A C33A C34A 120.4(3) . . ?
C33A C34A C16A 108.1(2) . . ?
C35A C34A C16A 119.1(3) . . ?
C35A C34A C33A 120.5(3) . . ?
C34A C35A C36A 120.5(3) . . ?
C34A C35A C52A 119.3(3) . . ?
C36A C35A C52A 108.2(3) . . ?
C18A C36A C35A 119.7(3) . . ?
C18A C36A C37A 120.3(3) . . ?
C37A C36A C35A 108.4(2) . . ?
C36A C37A C53A 107.9(3) . . ?
C38A C37A C36A 119.8(3) . . ?
C38A C37A C53A 119.9(3) . . ?
C37A C38A C20A 120.1(3) . . ?
C37A C38A C39A 120.2(3) . . ?
C39A C38A C20A 108.0(3) . . ?
C22A C39A C38A 108.1(2) . . ?
C40A C39A C22A 120.1(3) . . ?
C40A C39A C38A 120.1(3) . . ?
C39A C40A C41A 119.7(3) . . ?
C39A C40A C54A 119.4(3) . . ?
C41A C40A C54A 108.1(2) . . ?
C42A C41A C40A 120.1(2) . . ?
C42A C41A C56A 119.8(3) . . ?
C56A C41A C40A 108.0(2) . . ?
C23A C42A C43A 107.9(2) . . ?
C41A C42A C23A 120.2(3) . . ?
C41A C42A C43A 119.6(3) . . ?
C42A C43A C25A 107.5(2) . . ?
C44A C43A C25A 119.6(3) . . ?
C44A C43A C42A 120.6(3) . . ?
C43A C44A C45A 120.4(2) . . ?
C43A C44A C57A 119.9(3) . . ?
C45A C44A C57A 107.9(2) . . ?
C27A C45A C44A 119.7(3) . . ?
C27A C45A C46A 119.7(3) . . ?
C44A C45A C46A 108.2(2) . . ?
C45A C46A C58A 107.8(2) . . ?
C47A C46A C45A 120.2(2) . . ?
C47A C46A C58A 120.1(2) . . ?
C29A C47A C48A 107.6(2) . . ?
C46A C47A C29A 120.1(3) . . ?
C46A C47A C48A 119.8(2) . . ?
C31A C48A C47A 107.5(2) . . ?
C49A C48A C31A 120.0(3) . . ?
C49A C48A C47A 120.2(2) . . ?
C48A C49A C50A 120.2(2) . . ?
C48A C49A C59A 120.0(2) . . ?
C50A C49A C59A 108.2(2) . . ?
C33A C50A C49A 119.9(2) . . ?
C33A C50A C51A 119.2(3) . . ?
C49A C50A C51A 108.2(2) . . ?
C50A C51A C60A 107.9(2) . . ?
C52A C51A C50A 120.4(2) . . ?
C52A C51A C60A 119.5(2) . . ?
C35A C52A C53A 107.8(3) . . ?
C51A C52A C35A 120.1(3) . . ?
C51A C52A C53A 119.8(2) . . ?
C52A C53A C37A 107.7(2) . . ?
C54A C53A C37A 119.5(3) . . ?
C54A C53A C52A 120.5(3) . . ?
C53A C54A C40A 120.8(3) . . ?
C53A C54A C55A 119.5(3) . . ?
C55A C54A C40A 107.9(2) . . ?
C54A C55A C56A 107.9(2) . . ?
C60A C55A C54A 120.6(2) . . ?
C60A C55A C56A 120.0(2) . . ?
C41A C56A C55A 108.1(2) . . ?
C57A C56A C41A 120.5(2) . . ?
C57A C56A C55A 119.5(2) . . ?
C56A C57A C44A 119.5(3) . . ?
C56A C57A C58A 120.0(2) . . ?
C58A C57A C44A 108.2(2) . . ?
C57A C58A C46A 107.9(2) . . ?
C59A C58A C46A 119.9(2) . . ?
C59A C58A C57A 120.9(2) . . ?
C58A C59A C49A 120.0(2) . . ?
C58A C59A C60A 119.4(2) . . ?
C60A C59A C49A 107.7(2) . . ?
C55A C60A C51A 120.1(2) . . ?
C55A C60A C59A 120.2(2) . . ?
C59A C60A C51A 108.0(2) . . ?
C1A C61A C2A 65.27(16) . . ?
C1A C61A C68A 115.7(2) . . ?
C2A C61A C68A 117.1(2) . . ?
C62A C61A C1A 121.0(2) . . ?
C62A C61A C2A 116.5(2) . . ?
C62A C61A C68A 113.3(2) . . ?
C63A C62A C61A 117.6(2) . . ?
C67A C62A C61A 123.8(2) . . ?
C67A C62A C63A 118.5(2) . . ?
C62A C63A H63A 119.7 . . ?
C64A C63A C62A 120.6(3) . . ?
C64A C63A H63A 119.7 . . ?
C63A C64A H64A 119.7 . . ?
C65A C64A C63A 120.5(2) . . ?
C65A C64A H64A 119.7 . . ?
C64A C65A H65A 120.4 . . ?
C66A C65A C64A 119.2(3) . . ?
C66A C65A H65A 120.4 . . ?
C65A C66A H66A 119.7 . . ?
C65A C66A C67A 120.6(3) . . ?
C67A C66A H66A 119.7 . . ?
C62A C67A C66A 120.5(2) . . ?
C62A C67A H67A 119.7 . . ?
C66A C67A H67A 119.7 . . ?
C61A C68A H68A 108.9 . . ?
C61A C68A H68B 108.9 . . ?
H68A C68A H68B 107.7 . . ?
C69A C68A C61A 113.3(2) . . ?
C69A C68A H68A 108.9 . . ?
C69A C68A H68B 108.9 . . ?
C68A C69A H69A 109.7 . . ?
C68A C69A H69B 109.7 . . ?
C68A C69A C70A 109.6(2) . . ?
H69A C69A H69B 108.2 . . ?
C70A C69A H69A 109.7 . . ?
C70A C69A H69B 109.7 . . ?
C69A C70A H70A 108.7 . . ?
C69A C70A H70B 108.7 . . ?
H70A C70A H70B 107.6 . . ?
C71A C70A C69A 114.1(2) . . ?
C71A C70A H70A 108.7 . . ?
C71A C70A H70B 108.7 . . ?
O1A C71A O2A 123.8(2) . . ?
O1A C71A C70A 126.9(2) . . ?
O2A C71A C70A 109.3(2) . . ?
O2A C72A H72A 109.8 . . ?
O2A C72A H72B 109.8 . . ?
O2A C72A C73A 109.2(2) . . ?
H72A C72A H72B 108.3 . . ?
C73A C72A H72A 109.8 . . ?
C73A C72A H72B 109.8 . . ?
F1A C73A C72A 112.2(2) . . ?
F2A C73A F1A 107.2(2) . . ?
F2A C73A C72A 110.7(2) . . ?
F3A C73A F1A 106.0(2) . . ?
F3A C73A F2A 107.9(2) . . ?
F3A C73A C72A 112.6(2) . . ?
C71B O2B C72B 115.2(2) . . ?
C6B C1B C2B 115.53(19) . . ?
C6B C1B C9B 104.75(19) . . ?
C6B C1B C61B 126.2(2) . . ?
C9B C1B C2B 115.50(19) . . ?
C9B C1B C61B 127.0(2) . . ?
C61B C1B C2B 57.66(14) . . ?
C3B C2B C1B 114.55(19) . . ?
C3B C2B C61B 126.3(2) . . ?
C12B C2B C1B 114.7(2) . . ?
C12B C2B C3B 105.0(2) . . ?
C12B C2B C61B 127.2(2) . . ?
C61B C2B C1B 57.29(15) . . ?
C4B C3B C2B 123.5(2) . . ?
C4B C3B C14B 119.3(2) . . ?
C14B C3B C2B 108.5(2) . . ?
C3B C4B C5B 120.9(2) . . ?
C3B C4B C17B 119.9(2) . . ?
C17B C4B C5B 107.0(2) . . ?
C6B C5B C4B 120.8(2) . . ?
C6B C5B C19B 119.7(2) . . ?
C19B C5B C4B 107.7(2) . . ?
C5B C6B C1B 123.7(2) . . ?
C5B C6B C7B 119.8(2) . . ?
C7B C6B C1B 108.1(2) . . ?
C8B C7B C6B 108.6(2) . . ?
C21B C7B C6B 120.7(2) . . ?
C21B C7B C8B 120.2(2) . . ?
C9B C8B C7B 108.5(2) . . ?
C24B C8B C7B 120.1(2) . . ?
C24B C8B C9B 121.6(2) . . ?
C8B C9B C1B 108.6(2) . . ?
C10B C9B C1B 123.6(2) . . ?
C10B C9B C8B 119.3(2) . . ?
C9B C10B C11B 120.7(2) . . ?
C9B C10B C26B 119.5(2) . . ?
C26B C10B C11B 108.0(2) . . ?
C12B C11B C10B 121.1(2) . . ?
C12B C11B C28B 119.5(2) . . ?
C28B C11B C10B 107.5(2) . . ?
C11B C12B C2B 123.5(2) . . ?
C11B C12B C13B 119.8(2) . . ?
C13B C12B C2B 107.9(2) . . ?
C12B C13B C14B 109.1(2) . . ?
C30B C13B C12B 121.2(2) . . ?
C30B C13B C14B 119.6(2) . . ?
C3B C14B C13B 107.9(2) . . ?
C15B C14B C3B 121.1(2) . . ?
C15B C14B C13B 120.2(2) . . ?
C14B C15B C16B 119.8(2) . . ?
C14B C15B C32B 120.1(2) . . ?
C16B C15B C32B 108.2(2) . . ?
C15B C16B C34B 108.3(2) . . ?
C17B C16B C15B 119.4(2) . . ?
C17B C16B C34B 120.0(2) . . ?
C16B C17B C4B 120.4(2) . . ?
C16B C17B C18B 119.7(2) . . ?
C18B C17B C4B 108.8(2) . . ?
C19B C18B C17B 108.3(2) . . ?
C36B C18B C17B 120.1(2) . . ?
C36B C18B C19B 120.2(2) . . ?
C18B C19B C5B 108.3(2) . . ?
C20B C19B C5B 120.5(2) . . ?
C20B C19B C18B 119.7(2) . . ?
C19B C20B C21B 119.7(2) . . ?
C19B C20B C38B 120.3(2) . . ?
C21B C20B C38B 107.8(2) . . ?
C7B C21B C20B 119.5(2) . . ?
C7B C21B C22B 119.5(2) . . ?
C20B C21B C22B 108.6(2) . . ?
C23B C22B C21B 119.9(2) . . ?
C23B C22B C39B 120.5(2) . . ?
C39B C22B C21B 107.9(2) . . ?
C22B C23B C24B 120.6(2) . . ?
C22B C23B C42B 120.3(2) . . ?
C24B C23B C42B 107.4(2) . . ?
C8B C24B C23B 119.6(2) . . ?
C8B C24B C25B 119.1(2) . . ?
C25B C24B C23B 108.9(2) . . ?
C24B C25B C43B 107.6(2) . . ?
C26B C25B C24B 119.6(2) . . ?
C26B C25B C43B 120.4(2) . . ?
C10B C26B C27B 107.9(2) . . ?
C25B C26B C10B 120.8(2) . . ?
C25B C26B C27B 120.0(2) . . ?
C28B C27B C26B 108.5(2) . . ?
C45B C27B C26B 119.8(2) . . ?
C45B C27B C28B 119.9(3) . . ?
C27B C28B C11B 108.2(2) . . ?
C29B C28B C11B 120.6(2) . . ?
C29B C28B C27B 119.8(2) . . ?
C28B C29B C30B 119.9(2) . . ?
C28B C29B C47B 120.2(2) . . ?
C30B C29B C47B 107.4(2) . . ?
C13B C30B C29B 118.9(2) . . ?
C13B C30B C31B 119.9(2) . . ?
C29B C30B C31B 108.8(2) . . ?
C30B C31B C48B 107.5(2) . . ?
C32B C31B C30B 120.4(2) . . ?
C32B C31B C48B 119.8(2) . . ?
C31B C32B C15B 119.8(2) . . ?
C31B C32B C33B 120.6(2) . . ?
C33B C32B C15B 107.6(2) . . ?
C34B C33B C32B 108.1(2) . . ?
C50B C33B C32B 119.7(3) . . ?
C50B C33B C34B 119.9(2) . . ?
C33B C34B C16B 107.8(2) . . ?
C35B C34B C16B 120.1(3) . . ?
C35B C34B C33B 120.4(2) . . ?
C34B C35B C36B 120.3(2) . . ?
C34B C35B C52B 119.8(3) . . ?
C36B C35B C52B 107.9(2) . . ?
C18B C36B C35B 119.9(2) . . ?
C18B C36B C37B 120.0(3) . . ?
C37B C36B C35B 108.1(2) . . ?
C36B C37B C53B 108.0(2) . . ?
C38B C37B C36B 120.0(2) . . ?
C38B C37B C53B 120.0(2) . . ?
C37B C38B C20B 119.8(2) . . ?
C37B C38B C39B 120.0(2) . . ?
C39B C38B C20B 107.8(2) . . ?
C22B C39B C38B 108.0(2) . . ?
C40B C39B C22B 119.7(2) . . ?
C40B C39B C38B 120.1(2) . . ?
C39B C40B C41B 120.0(2) . . ?
C39B C40B C54B 119.9(2) . . ?
C54B C40B C41B 107.6(2) . . ?
C42B C41B C40B 120.1(2) . . ?
C42B C41B C56B 119.9(2) . . ?
C56B C41B C40B 108.4(2) . . ?
C41B C42B C23B 119.4(2) . . ?
C41B C42B C43B 120.3(2) . . ?
C43B C42B C23B 107.8(2) . . ?
C42B C43B C25B 108.3(2) . . ?
C44B C43B C25B 119.7(2) . . ?
C44B C43B C42B 119.9(2) . . ?
C43B C44B C45B 120.4(2) . . ?
C43B C44B C57B 120.0(2) . . ?
C45B C44B C57B 107.4(2) . . ?
C27B C45B C44B 119.7(2) . . ?
C27B C45B C46B 119.9(2) . . ?
C46B C45B C44B 108.6(2) . . ?
C45B C46B C58B 107.9(2) . . ?
C47B C46B C45B 120.3(2) . . ?
C47B C46B C58B 119.7(3) . . ?
C46B C47B C29B 119.8(3) . . ?
C46B C47B C48B 120.2(2) . . ?
C48B C47B C29B 108.4(2) . . ?
C47B C48B C31B 107.9(2) . . ?
C49B C48B C31B 119.6(3) . . ?
C49B C48B C47B 120.4(2) . . ?
C48B C49B C50B 120.2(2) . . ?
C48B C49B C59B 119.0(3) . . ?
C50B C49B C59B 108.4(2) . . ?
C33B C50B C49B 120.1(2) . . ?
C33B C50B C51B 119.7(3) . . ?
C49B C50B C51B 108.1(2) . . ?
C50B C51B C60B 108.0(2) . . ?
C52B C51B C50B 120.3(2) . . ?
C52B C51B C60B 119.7(2) . . ?
C51B C52B C35B 119.9(2) . . ?
C51B C52B C53B 120.3(2) . . ?
C53B C52B C35B 107.9(2) . . ?
C52B C53B C37B 108.2(2) . . ?
C54B C53B C37B 120.1(2) . . ?
C54B C53B C52B 119.9(2) . . ?
C40B C54B C55B 108.4(2) . . ?
C53B C54B C40B 120.0(2) . . ?
C53B C54B C55B 120.0(2) . . ?
C54B C55B C56B 107.9(2) . . ?
C60B C55B C54B 120.0(2) . . ?
C60B C55B C56B 120.1(2) . . ?
C41B C56B C55B 107.7(2) . . ?
C57B C56B C41B 120.0(2) . . ?
C57B C56B C55B 120.0(2) . . ?
C44B C57B C58B 108.2(2) . . ?
C56B C57B C44B 119.9(2) . . ?
C56B C57B C58B 119.9(2) . . ?
C57B C58B C46B 107.8(2) . . ?
C59B C58B C46B 120.1(2) . . ?
C59B C58B C57B 120.2(2) . . ?
C49B C59B C60B 107.5(2) . . ?
C58B C59B C49B 120.5(2) . . ?
C58B C59B C60B 119.8(2) . . ?
C51B C60B C59B 108.0(2) . . ?
C55B C60B C51B 120.1(2) . . ?
C55B C60B C59B 120.0(2) . . ?
C1B C61B C2B 65.05(15) . . ?
C1B C61B C68B 114.6(2) . . ?
C2B C61B C68B 119.4(2) . . ?
C62B C61B C1B 117.1(2) . . ?
C62B C61B C2B 117.7(2) . . ?
C62B C61B C68B 114.14(19) . . ?
C63B C62B C61B 121.2(2) . . ?
C63B C62B C67B 119.4(2) . . ?
C67B C62B C61B 119.1(2) . . ?
C62B C63B H63B 119.8 . . ?
C62B C63B C64B 120.4(2) . . ?
C64B C63B H63B 119.8 . . ?
C63B C64B H64B 120.2 . . ?
C65B C64B C63B 119.5(2) . . ?
C65B C64B H64B 120.2 . . ?
C64B C65B H65B 119.9 . . ?
C66B C65B C64B 120.3(2) . . ?
C66B C65B H65B 119.9 . . ?
C65B C66B H66B 119.9 . . ?
C65B C66B C67B 120.2(3) . . ?
C67B C66B H66B 119.9 . . ?
C62B C67B H67B 119.9 . . ?
C66B C67B C62B 120.1(2) . . ?
C66B C67B H67B 119.9 . . ?
C61B C68B H68C 108.3 . . ?
C61B C68B H68D 108.3 . . ?
H68C C68B H68D 107.4 . . ?
C69B C68B C61B 116.0(2) . . ?
C69B C68B H68C 108.3 . . ?
C69B C68B H68D 108.3 . . ?
C68B C69B H69C 109.9 . . ?
C68B C69B H69D 109.9 . . ?
C68B C69B C70B 109.0(2) . . ?
H69C C69B H69D 108.3 . . ?
C70B C69B H69C 109.9 . . ?
C70B C69B H69D 109.9 . . ?
C69B C70B H70C 109.0 . . ?
C69B C70B H70D 109.0 . . ?
H70C C70B H70D 107.8 . . ?
C71B C70B C69B 113.1(2) . . ?
C71B C70B H70C 109.0 . . ?
C71B C70B H70D 109.0 . . ?
O1B C71B O2B 121.8(2) . . ?
O1B C71B C70B 126.6(2) . . ?
O2B C71B C70B 111.6(2) . . ?
O2B C72B H72C 110.4 . . ?
O2B C72B H72D 110.4 . . ?
O2B C72B C73B 106.8(2) . . ?
H72C C72B H72D 108.6 . . ?
C73B C72B H72C 110.4 . . ?
C73B C72B H72D 110.4 . . ?
F1B C73B F2B 106.9(2) . . ?
F1B C73B F3B 106.3(2) . . ?
F1B C73B C72B 113.5(2) . . ?
F2B C73B C72B 109.5(2) . . ?
F3B C73B F2B 107.0(2) . . ?
F3B C73B C72B 113.2(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
Cl1C C1C 1.725(3) . ?
Cl2C C2C 1.734(3) . ?
C1C C2C 1.393(4) . ?
C1C C6C 1.381(4) . ?
C2C C3C 1.372(5) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.411(6) . ?
C4C H4C 0.9300 . ?
C4C C5C 1.377(5) . ?
C5C H5C 0.9300 . ?
C5C C6C 1.375(5) . ?
C6C H6C 0.9300 . ?
F1A C73A 1.342(3) . ?
F2A C73A 1.341(3) . ?
F3A C73A 1.335(3) . ?
O1A C71A 1.195(3) . ?
O2A C71A 1.358(3) . ?
O2A C72A 1.424(3) . ?
C1A C2A 1.635(3) . ?
C1A C6A 1.484(3) . ?
C1A C9A 1.487(3) . ?
C1A C61A 1.514(3) . ?
C2A C3A 1.491(3) . ?
C2A C12A 1.483(4) . ?
C2A C61A 1.517(4) . ?
C3A C4A 1.384(4) . ?
C3A C14A 1.438(4) . ?
C4A C5A 1.463(4) . ?
C4A C17A 1.454(4) . ?
C5A C6A 1.365(4) . ?
C5A C19A 1.458(4) . ?
C6A C7A 1.452(4) . ?
C7A C8A 1.442(4) . ?
C7A C21A 1.382(4) . ?
C8A C9A 1.435(4) . ?
C8A C24A 1.402(4) . ?
C9A C10A 1.385(4) . ?
C10A C11A 1.471(4) . ?
C10A C26A 1.448(4) . ?
C11A C12A 1.367(4) . ?
C11A C28A 1.449(4) . ?
C12A C13A 1.438(4) . ?
C13A C14A 1.441(4) . ?
C13A C30A 1.392(4) . ?
C14A C15A 1.399(4) . ?
C15A C16A 1.441(4) . ?
C15A C32A 1.447(4) . ?
C16A C17A 1.383(4) . ?
C16A C34A 1.457(4) . ?
C17A C18A 1.446(4) . ?
C18A C19A 1.443(4) . ?
C18A C36A 1.390(4) . ?
C19A C20A 1.394(4) . ?
C20A C21A 1.438(4) . ?
C20A C38A 1.452(4) . ?
C21A C22A 1.454(4) . ?
C22A C23A 1.404(4) . ?
C22A C39A 1.436(4) . ?
C23A C24A 1.439(4) . ?
C23A C42A 1.443(4) . ?
C24A C25A 1.434(4) . ?
C25A C26A 1.382(4) . ?
C25A C43A 1.453(4) . ?
C26A C27A 1.440(4) . ?
C27A C28A 1.443(4) . ?
C27A C45A 1.393(4) . ?
C28A C29A 1.395(4) . ?
C29A C30A 1.432(4) . ?
C29A C47A 1.448(4) . ?
C30A C31A 1.443(4) . ?
C31A C32A 1.386(4) . ?
C31A C48A 1.448(4) . ?
C32A C33A 1.442(4) . ?
C33A C34A 1.440(4) . ?
C33A C50A 1.398(4) . ?
C34A C35A 1.391(4) . ?
C35A C36A 1.448(4) . ?
C35A C52A 1.451(4) . ?
C36A C37A 1.441(4) . ?
C37A C38A 1.391(4) . ?
C37A C53A 1.464(4) . ?
C38A C39A 1.445(4) . ?
C39A C40A 1.400(4) . ?
C40A C41A 1.447(4) . ?
C40A C54A 1.452(4) . ?
C41A C42A 1.398(4) . ?
C41A C56A 1.443(4) . ?
C42A C43A 1.452(4) . ?
C43A C44A 1.382(4) . ?
C44A C45A 1.442(4) . ?
C44A C57A 1.455(4) . ?
C45A C46A 1.443(4) . ?
C46A C47A 1.383(4) . ?
C46A C58A 1.460(4) . ?
C47A C48A 1.451(4) . ?
C48A C49A 1.388(4) . ?
C49A C50A 1.444(4) . ?
C49A C59A 1.453(4) . ?
C50A C51A 1.445(4) . ?
C51A C52A 1.394(4) . ?
C51A C60A 1.453(4) . ?
C52A C53A 1.456(4) . ?
C53A C54A 1.381(4) . ?
C54A C55A 1.446(4) . ?
C55A C56A 1.454(4) . ?
C55A C60A 1.385(4) . ?
C56A C57A 1.396(4) . ?
C57A C58A 1.435(4) . ?
C58A C59A 1.384(4) . ?
C59A C60A 1.450(4) . ?
C61A C62A 1.505(3) . ?
C61A C68A 1.522(3) . ?
C62A C63A 1.400(4) . ?
C62A C67A 1.385(4) . ?
C63A H63A 0.9300 . ?
C63A C64A 1.383(4) . ?
C64A H64A 0.9300 . ?
C64A C65A 1.382(4) . ?
C65A H65A 0.9300 . ?
C65A C66A 1.382(4) . ?
C66A H66A 0.9300 . ?
C66A C67A 1.389(4) . ?
C67A H67A 0.9300 . ?
C68A H68A 0.9700 . ?
C68A H68B 0.9700 . ?
C68A C69A 1.517(4) . ?
C69A H69A 0.9700 . ?
C69A H69B 0.9700 . ?
C69A C70A 1.521(4) . ?
C70A H70A 0.9700 . ?
C70A H70B 0.9700 . ?
C70A C71A 1.502(4) . ?
C72A H72A 0.9700 . ?
C72A H72B 0.9700 . ?
C72A C73A 1.492(4) . ?
F1B C73B 1.327(4) . ?
F2B C73B 1.340(3) . ?
F3B C73B 1.330(3) . ?
O1B C71B 1.190(3) . ?
O2B C71B 1.353(3) . ?
O2B C72B 1.435(3) . ?
C1B C2B 1.625(3) . ?
C1B C6B 1.485(3) . ?
C1B C9B 1.486(3) . ?
C1B C61B 1.508(3) . ?
C2B C3B 1.491(3) . ?
C2B C12B 1.491(3) . ?
C2B C61B 1.514(3) . ?
C3B C4B 1.383(3) . ?
C3B C14B 1.441(3) . ?
C4B C5B 1.472(4) . ?
C4B C17B 1.448(3) . ?
C5B C6B 1.371(4) . ?
C5B C19B 1.453(3) . ?
C6B C7B 1.442(4) . ?
C7B C8B 1.440(4) . ?
C7B C21B 1.398(4) . ?
C8B C9B 1.432(4) . ?
C8B C24B 1.391(4) . ?
C9B C10B 1.379(4) . ?
C10B C11B 1.468(4) . ?
C10B C26B 1.451(3) . ?
C11B C12B 1.384(4) . ?
C11B C28B 1.455(3) . ?
C12B C13B 1.438(4) . ?
C13B C14B 1.452(4) . ?
C13B C30B 1.402(4) . ?
C14B C15B 1.387(4) . ?
C15B C16B 1.434(4) . ?
C15B C32B 1.455(4) . ?
C16B C17B 1.400(4) . ?
C16B C34B 1.449(4) . ?
C17B C18B 1.444(4) . ?
C18B C19B 1.438(4) . ?
C18B C36B 1.398(4) . ?
C19B C20B 1.390(4) . ?
C20B C21B 1.431(4) . ?
C20B C38B 1.456(4) . ?
C21B C22B 1.449(4) . ?
C22B C23B 1.383(4) . ?
C22B C39B 1.441(4) . ?
C23B C24B 1.447(4) . ?
C23B C42B 1.455(4) . ?
C24B C25B 1.435(4) . ?
C25B C26B 1.385(4) . ?
C25B C43B 1.453(4) . ?
C26B C27B 1.453(4) . ?
C27B C28B 1.446(4) . ?
C27B C45B 1.402(4) . ?
C28B C29B 1.393(4) . ?
C29B C30B 1.442(4) . ?
C29B C47B 1.452(4) . ?
C30B C31B 1.447(4) . ?
C31B C32B 1.387(4) . ?
C31B C48B 1.452(4) . ?
C32B C33B 1.448(4) . ?
C33B C34B 1.447(4) . ?
C33B C50B 1.392(4) . ?
C34B C35B 1.384(4) . ?
C35B C36B 1.446(4) . ?
C35B C52B 1.452(4) . ?
C36B C37B 1.445(4) . ?
C37B C38B 1.384(4) . ?
C37B C53B 1.448(4) . ?
C38B C39B 1.449(4) . ?
C39B C40B 1.395(4) . ?
C40B C41B 1.451(4) . ?
C40B C54B 1.441(4) . ?
C41B C42B 1.391(4) . ?
C41B C56B 1.446(4) . ?
C42B C43B 1.442(4) . ?
C43B C44B 1.391(4) . ?
C44B C45B 1.449(4) . ?
C44B C57B 1.449(4) . ?
C45B C46B 1.440(4) . ?
C46B C47B 1.390(4) . ?
C46B C58B 1.451(4) . ?
C47B C48B 1.446(4) . ?
C48B C49B 1.401(4) . ?
C49B C50B 1.440(4) . ?
C49B C59B 1.453(4) . ?
C50B C51B 1.448(4) . ?
C51B C52B 1.389(4) . ?
C51B C60B 1.451(4) . ?
C52B C53B 1.443(4) . ?
C53B C54B 1.393(4) . ?
C54B C55B 1.447(4) . ?
C55B C56B 1.451(4) . ?
C55B C60B 1.386(4) . ?
C56B C57B 1.392(4) . ?
C57B C58B 1.450(4) . ?
C58B C59B 1.390(4) . ?
C59B C60B 1.454(4) . ?
C61B C62B 1.506(3) . ?
C61B C68B 1.521(3) . ?
C62B C63B 1.384(4) . ?
C62B C67B 1.392(4) . ?
C63B H63B 0.9300 . ?
C63B C64B 1.394(4) . ?
C64B H64B 0.9300 . ?
C64B C65B 1.389(4) . ?
C65B H65B 0.9300 . ?
C65B C66B 1.374(4) . ?
C66B H66B 0.9300 . ?
C66B C67B 1.390(4) . ?
C67B H67B 0.9300 . ?
C68B H68C 0.9700 . ?
C68B H68D 0.9700 . ?
C68B C69B 1.515(3) . ?
C69B H69C 0.9700 . ?
C69B H69D 0.9700 . ?
C69B C70B 1.528(3) . ?
C70B H70C 0.9700 . ?
C70B H70D 0.9700 . ?
C70B C71B 1.479(4) . ?
C72B H72C 0.9700 . ?
C72B H72D 0.9700 . ?
C72B C73B 1.483(4) . ?
