#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:22:56 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/97/1549724.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_1549724
loop_
_publ_author_name
'Font, Marc'
'Spencer, Andrew R. A.'
'Larrosa, Igor'
_publ_section_title
;
 meta-C-H arylation of fluoroarenes via traceless directing
 group relay strategy.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              7133
_journal_page_last               7137
_journal_paper_doi               10.1039/c8sc02417k
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         '0.9(C15 H9 F7), 0.1(C15 H9 F7.49)'
_chemical_formula_sum            'C15 H9 F7.05'
_chemical_formula_weight         323.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-10-23 deposited with the CCDC.
2018-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            40
_cell_length_a                   12.0690(5)
_cell_length_b                   30.5791(11)
_cell_length_c                   36.076(2)
_cell_measurement_reflns_used    5263
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      23.5930
_cell_measurement_theta_min      3.5680
_cell_volume                     13314.2(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (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      150.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  88.00   0.75   15.00    --   18.86  77.00-180.00   48
  2  ω     -4.00  83.00   0.75   15.00    --   18.86  77.00  90.00  116
  3  ω    -20.00  57.25   0.75   15.00    --   18.86 -99.00 -60.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0520476000
_diffrn_orient_matrix_UB_12      -0.0105582000
_diffrn_orient_matrix_UB_13      0.0016710000
_diffrn_orient_matrix_UB_21      -0.0271203000
_diffrn_orient_matrix_UB_22      0.0196105000
_diffrn_orient_matrix_UB_23      -0.0053094000
_diffrn_orient_matrix_UB_31      0.0030662000
_diffrn_orient_matrix_UB_32      -0.0064713000
_diffrn_orient_matrix_UB_33      -0.0188596000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            43850
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         3.205
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
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    1.612
_exptl_crystal_description       plate
_exptl_crystal_F_000             6496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         11520
_refine_ls_number_restraints     285
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.2122
_refine_ls_R_factor_gt           0.1041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1615P)²+7.2807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.3542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4828
_reflns_number_total             11520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02417k2.cif
_cod_data_source_block           ail15
_cod_depositor_comments
'Adding full bibliography for 1549724--1549725.cif.'
_cod_original_cell_volume        13314.1(10)
_cod_database_code               1549724
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         CFNOH
_chemical_oxdiff_usercomment     MJ/STL
_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.
;
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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
 F70-F69
 2.1 with sigma of 0.02
 F68-F69 = F68-F70
 2.1 with sigma of 0.02
 F65-F66
 2.1 with sigma of 0.02
 F66-F64
 2.1 with sigma of 0.02
 F64-F65
 2.1 with sigma of 0.02
 F93-F92
 2.1 with sigma of 0.02
 C108-C106 \\sim C111-C106
 with sigma of 0.002
 F109-C108 \\sim F113-C111 \\sim F110-C108 \\sim F112-C111
 with sigma of 0.002
 C63-C57 \\sim C67-C57
 with sigma of 0.002
 F65-C63 \\sim F64-C63 \\sim F66-C63 \\sim F68-C67 \\sim F70-C67 \\sim F69-C67
 with sigma of 0.002
 F93-C89 \\sim F91-C89 \\sim F92-C89 \\sim F90-C89
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C111: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C108 \\sim C111: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
4. Rigid body (RIGU) restrains
 F93, F92, F91, F90, C89, C80
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F65, C63, F64, F66, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F70, C67, F69, F68, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F112, F113, C108, C106
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C99, C98, C97, C96, C95, C94, F100
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F51, C45, C50, C49, C48, C47, C46, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C84, F86, F85, F87, F88, C82
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C89, F90, F93, F91, F92, C80
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F113, F112, C108, C106
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F110, F109, C108, C106
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(F87)=1-FVAR(1)
 Sof(F88)=0.5*(1-FVAR(2))
 Sof(F85)=0.5*FVAR(2)
 Sof(F86)=FVAR(1)
 Sof(F109)=1-FVAR(2)
 Sof(F110)=Sof(C108)=0.5*(1-FVAR(3))
 Sof(F112)=Sof(C111)=0.5*FVAR(3)
 Sof(F113)=FVAR(2)
 Sof(C67)=Sof(F70)=Sof(F68)=Sof(F69)=1-FVAR(3)
 Sof(F66)=Sof(F65)=Sof(F64)=Sof(C63)=FVAR(3)
 Sof(F90)=Sof(F91)=1-FVAR(4)
 Sof(F92)=0.5*FVAR(5)
 Sof(F93)=FVAR(4)
 Fixed Sof: H77A(0.5) H77B(0.5) H77C(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C103(H103), C105(H105), C107(H107), C10(H10), C83(H83), C74(H74), C126(H126),
 C6(H6), C73(H73), C36(H36), C54(H54), C32(H32), C14(H14), C26(H26), C28(H28),
 C12(H12), C130(H130), C128(H128), C25(H25), C96(H96), C122(H122), C4(H4),
 C2AA(H2AA), C34(H34), C3(H3), C58(H58), C50(H50), C119(H119), C120(H120),
 C97(H97), C48(H48), C79(H79), C47(H47), C56(H56), C99(H99), C81(H81)
6.b Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C124(H12A,H12B,H12C), C8(H8A,H8B,H8C), C101(H10A,H10B,
 H10C), C30(H30A,H30B,H30C), C52(H52A,H52B,H52C)
;
_olex2_date_sample_data_collection 2016-11-01
_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 1.565
_oxdiff_exptl_absorpt_empirical_full_min 0.720
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, 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
F29 F 0.5739(3) 0.55737(11) 0.57549(12) 0.0665(12) Uani 1 1 d . . . . .
F116 F -0.6466(3) 0.43850(13) 0.72048(12) 0.0749(13) Uani 1 1 d . . . . .
F7 F 0.0911(3) 1.05693(11) 0.56843(13) 0.0712(13) Uani 1 1 d . . . . .
F44 F 1.1224(3) 0.68372(15) 0.50417(13) 0.0846(14) Uani 1 1 d . . . . .
F39 F 0.7710(4) 0.82750(12) 0.54127(13) 0.0807(14) Uani 1 1 d . . . . .
F123 F -0.4111(3) 0.56077(11) 0.83487(14) 0.0833(16) Uani 1 1 d . . . . .
F38 F 0.9446(4) 0.83235(12) 0.55133(13) 0.0812(14) Uani 1 1 d . . . . .
F40 F 0.8339(4) 0.81902(12) 0.59581(12) 0.0788(13) Uani 1 1 d . . . . .
F76 F -0.4085(4) 0.56823(15) 0.7500 0.089(2) Uani 1 2 d S T P . .
F115 F -0.5810(4) 0.49326(17) 0.7500 0.084(2) Uani 1 2 d S T P . .
F60 F 0.3429(4) 0.68774(16) 0.61581(13) 0.0966(16) Uani 1 1 d . . . . .
F51 F 0.9148(3) 0.56315(12) 0.66160(15) 0.0949(17) Uani 1 1 d . U . . .
F43 F 1.1604(3) 0.69241(16) 0.56031(14) 0.0948(16) Uani 1 1 d . . . . .
F133 F 0.1631(3) 0.43545(17) 0.88420(14) 0.0997(16) Uani 1 1 d . . . . .
F61 F 0.3267(3) 0.68706(17) 0.67335(14) 0.1008(17) Uani 1 1 d . . . . .
F17 F 0.3531(4) 0.79505(14) 0.59357(15) 0.1073(18) Uani 1 1 d . . . . .
F62 F 0.4044(3) 0.63372(15) 0.64561(15) 0.0926(16) Uani 1 1 d . . . . .
F42 F 1.0828(3) 0.63428(14) 0.54253(16) 0.1010(18) Uani 1 1 d . . . . .
F132 F 0.0962(3) 0.48899(15) 0.85468(16) 0.1016(18) Uani 1 1 d . . . . .
F134 F 0.1691(3) 0.43513(17) 0.82607(14) 0.1043(18) Uani 1 1 d . . . . .
F20 F 0.6055(4) 0.96762(17) 0.50913(14) 0.1074(19) Uani 1 1 d . . . . .
F21 F 0.6259(4) 0.97419(17) 0.56508(15) 0.115(2) Uani 1 1 d . . . . .
F18 F 0.4965(4) 0.78814(13) 0.56285(18) 0.118(2) Uani 1 1 d . . . . .
C102 C -0.2740(6) 0.4342(2) 0.7500 0.0316(19) Uani 1 2 d S T P . .
C103 C -0.3782(6) 0.4538(2) 0.7500 0.0323(19) Uani 1 2 d S T P . .
H103 H -0.3832 0.4842 0.7500 0.039 Uiso 1 2 calc RS T P . .
F22 F 0.6916(3) 0.92033(14) 0.53792(19) 0.132(2) Uani 1 1 d . . . . .
C98 C -0.1688(6) 0.4599(2) 0.7500 0.0331(17) Uani 1 2 d S TU P . .
C121 C -0.3107(5) 0.45049(18) 0.84887(15) 0.0351(14) Uani 1 1 d . . . . .
C105 C -0.4697(7) 0.3840(3) 0.7500 0.040(2) Uani 1 2 d S T P A .
H105 H -0.5342 0.3674 0.7500 0.048 Uiso 1 2 calc RS T P . .
C27 C 0.6711(5) 0.66557(18) 0.55049(17) 0.0376(15) Uani 1 1 d . . . . .
C5 C 0.1944(5) 0.94731(18) 0.55247(15) 0.0352(14) Uani 1 1 d . . . . .
F16 F 0.3413(6) 0.78629(14) 0.53650(17) 0.140(3) Uani 1 1 d . . . . .
C104 C -0.4742(6) 0.4291(3) 0.7500 0.035(2) Uani 1 2 d S T P . .
F136 F -0.1036(5) 0.29259(16) 0.88600(19) 0.132(2) Uani 1 1 d . . . . .
C107 C -0.2698(7) 0.3888(3) 0.7500 0.042(2) Uani 1 2 d S T P A .
H107 H -0.2015 0.3747 0.7500 0.051 Uiso 1 2 calc RS T P . .
F112 F -0.4560(8) 0.2949(3) 0.7500 0.077(4) Uani 0.688(11) 2 d DS TU P A 1
C10 C 0.4007(5) 0.94383(18) 0.54670(15) 0.0361(14) Uani 1 1 d . . . . .
H10 H 0.4016 0.9740 0.5435 0.043 Uiso 1 1 calc R . . . .
F137 F -0.1975(6) 0.29055(14) 0.83928(19) 0.141(3) Uani 1 1 d . . . . .
C75 C -0.3096(6) 0.6799(2) 0.7500 0.0324(19) Uani 1 2 d S T P . .
C117 C -0.4116(5) 0.51683(18) 0.84166(18) 0.0418(16) Uani 1 1 d . . . . .
C95 C 0.0307(6) 0.5089(3) 0.7500 0.0396(19) Uani 1 2 d S TU P . .
C9 C 0.3001(5) 0.92219(18) 0.55243(15) 0.0350(14) Uani 1 1 d . . . . .
C1 C 0.0913(5) 1.01349(19) 0.56024(18) 0.0434(16) Uani 1 1 d . . . . .
C72 C -0.5107(7) 0.6323(3) 0.7500 0.039(2) Uani 1 2 d S T P . .
C31 C 0.7736(5) 0.69154(18) 0.54994(16) 0.0370(15) Uani 1 1 d . . . . .
C83 C -0.1009(6) 0.6827(3) 0.7500 0.035(2) Uani 1 2 d S T P . .
H83 H -0.0988 0.6523 0.7500 0.042 Uiso 1 2 calc RS T P . .
C125 C -0.2049(5) 0.42547(18) 0.85007(16) 0.0373(15) Uani 1 1 d . . . . .
C74 C -0.4106(6) 0.7002(3) 0.7500 0.034(2) Uani 1 2 d S T P . .
H74 H -0.4122 0.7307 0.7500 0.041 Uiso 1 2 calc RS T P . .
C78 C -0.2027(7) 0.7037(2) 0.7500 0.039(2) Uani 1 2 d S T P . .
C49 C 0.8113(5) 0.67307(18) 0.65051(17) 0.0410(14) Uani 1 1 d . U . . .
C126 C -0.1034(5) 0.44626(19) 0.85187(15) 0.0370(15) Uani 1 1 d . . . . .
H126 H -0.1015 0.4767 0.8524 0.044 Uiso 1 1 calc R . . . .
C6 C 0.1907(5) 0.99231(18) 0.56099(17) 0.0427(16) Uani 1 1 d . . . . .
H6 H 0.2552 1.0073 0.5670 0.051 Uiso 1 1 calc R . . . .
F100 F -0.0758(5) 0.57141(18) 0.7500 0.172(5) Uani 1 2 d S TU P . .
C71 C -0.4096(7) 0.6127(3) 0.7500 0.047(2) Uani 1 2 d S T P . .
C2 C -0.0081(5) 0.9945(2) 0.55052(17) 0.0433(16) Uani 1 1 d . . . . .
C33 C 0.9723(5) 0.69793(19) 0.54457(16) 0.0403(15) Uani 1 1 d . . . . .
C73 C -0.5098(7) 0.6781(3) 0.7500 0.044(2) Uani 1 2 d S T P . .
H73 H -0.5762 0.6935 0.7500 0.053 Uiso 1 2 calc RS T P . .
C106 C -0.3669(7) 0.3642(3) 0.7500 0.046(2) Uani 1 2 d DS TU P . .
C36 C 0.7692(5) 0.73686(18) 0.55502(16) 0.0392(15) Uani 1 1 d . . . . .
H36 H 0.7011 0.7504 0.5590 0.047 Uiso 1 1 calc R . . . .
C13 C 0.4003(5) 0.85436(19) 0.55656(17) 0.0432(16) Uani 1 1 d . . . . .
C54 C 0.6024(5) 0.67623(19) 0.64882(15) 0.0398(15) Uani 1 1 d . . . . .
H54 H 0.6005 0.6460 0.6458 0.048 Uiso 1 1 calc R . . . .
C11 C 0.4997(5) 0.92040(19) 0.54569(17) 0.0411(15) Uani 1 1 d . . . . .
C127 C -0.0041(5) 0.4233(2) 0.85287(17) 0.0422(16) Uani 1 1 d . . . . .
C32 C 0.8782(5) 0.67206(18) 0.54484(15) 0.0376(15) Uani 1 1 d . . . . .
H32 H 0.8840 0.6420 0.5417 0.045 Uiso 1 1 calc R . . . .
C14 C 0.3028(5) 0.87743(18) 0.55734(16) 0.0417(16) Uani 1 1 d . . . . .
H14 H 0.2367 0.8625 0.5613 0.050 Uiso 1 1 calc R . . . .
C23 C 0.5719(5) 0.59988(19) 0.56301(18) 0.0435(16) Uani 1 1 d . . . . .
C26 C 0.5718(5) 0.6832(2) 0.53886(16) 0.0451(16) Uani 1 1 d . . . . .
H26 H 0.5704 0.7118 0.5300 0.054 Uiso 1 1 calc R . . . .
C28 C 0.6707(5) 0.62268(18) 0.56303(17) 0.0423(16) Uani 1 1 d . . . . .
H28 H 0.7356 0.6095 0.5713 0.051 Uiso 1 1 calc R . . . .
C19 C 0.6039(5) 0.9444(2) 0.5398(2) 0.0487(17) Uani 1 1 d . . . . .
C12 C 0.4998(5) 0.87570(18) 0.55100(16) 0.0430(16) Uani 1 1 d . . . . .
H12 H 0.5660 0.8601 0.5508 0.052 Uiso 1 1 calc R . . . .
C118 C -0.5134(5) 0.49782(19) 0.84727(17) 0.0410(15) Uani 1 1 d . . . . .
C130 C -0.2043(5) 0.3800(2) 0.84935(17) 0.0488(17) Uani 1 1 d . . . . .
H130 H -0.2710 0.3649 0.8476 0.059 Uiso 1 1 calc R . . . .
C53 C 0.7033(5) 0.69744(18) 0.65177(16) 0.0414(16) Uani 1 1 d . . . . .
C55 C 0.5043(5) 0.6996(2) 0.65030(16) 0.0431(16) Uani 1 1 d . . . . .
C41 C 1.0829(5) 0.6766(2) 0.5384(2) 0.0501(17) Uani 1 1 d . . . . .
C114 C -0.5858(7) 0.4496(3) 0.7500 0.050(2) Uani 1 2 d S T P . .
C77 C -0.6174(7) 0.6070(3) 0.7500 0.051(2) Uani 1 2 d S T P . .
H77A H -0.6750 0.6246 0.7608 0.076 Uiso 0.5 1 calc GR . . B -1
H77B H -0.6084 0.5808 0.7643 0.076 Uiso 0.5 1 calc GR . . B -1
H77C H -0.6371 0.5996 0.7250 0.076 Uiso 0.5 1 calc GR . . B -1
C128 C -0.0059(6) 0.3786(2) 0.85269(17) 0.0517(18) Uani 1 1 d . . . . .
H128 H 0.0600 0.3629 0.8535 0.062 Uiso 1 1 calc R . . . .
C35 C 0.8648(5) 0.76190(18) 0.55423(17) 0.0442(16) Uani 1 1 d . . . . .
C25 C 0.4746(5) 0.6597(2) 0.54006(18) 0.0504(17) Uani 1 1 d . . . . .
H25 H 0.4092 0.6730 0.5324 0.060 Uiso 1 1 calc R . . . .
C96 C 0.0286(7) 0.4644(3) 0.7500 0.055(3) Uani 1 2 d S TU P . .
H96 H 0.0958 0.4495 0.7500 0.067 Uiso 1 2 calc RS T P . .
C122 C -0.3135(5) 0.49492(18) 0.84172(18) 0.0438(16) Uani 1 1 d . . . . .
H122 H -0.2480 0.5099 0.8369 0.053 Uiso 1 1 calc R . . . .
C24 C 0.4716(5) 0.6169(2) 0.55227(17) 0.0432(16) Uani 1 1 d . . . . .
C37 C 0.8564(6) 0.8096(2) 0.5605(2) 0.0524(18) Uani 1 1 d . . . . .
C4 C 0.0933(5) 0.9271(2) 0.54319(17) 0.0466(17) Uani 1 1 d . . . . .
H4 H 0.0921 0.8974 0.5377 0.056 Uiso 1 1 calc R . . . .
C82 C -0.0024(8) 0.7060(3) 0.7500 0.0527(19) Uani 1 2 d S TU P E .
C2AA C -0.3104(7) 0.6345(3) 0.7500 0.048(2) Uani 1 2 d S T P . .
H2AA H -0.2441 0.6190 0.7500 0.058 Uiso 1 2 calc RS T P . .
C34 C 0.9676(5) 0.7426(2) 0.54865(16) 0.0450(16) Uani 1 1 d . . . . .
H34 H 1.0316 0.7595 0.5477 0.054 Uiso 1 1 calc R . . . .
C3 C -0.0037(5) 0.9507(2) 0.54219(19) 0.0549(18) Uani 1 1 d . . . . .
H3 H -0.0689 0.9364 0.5356 0.066 Uiso 1 1 calc R . . . .
C58 C 0.7034(6) 0.7427(2) 0.65706(17) 0.0535(18) Uani 1 1 d . . . . .
H58 H 0.7703 0.7573 0.6602 0.064 Uiso 1 1 calc R . . . .
C50 C 0.8158(5) 0.62841(19) 0.65719(19) 0.0506(16) Uani 1 1 d . U . . .
H50 H 0.7515 0.6132 0.6632 0.061 Uiso 1 1 calc R . . . .
C15 C 0.3983(7) 0.8061(2) 0.5615(2) 0.061(2) Uani 1 1 d . . . . .
C119 C -0.5090(5) 0.4531(2) 0.85405(18) 0.0531(18) Uani 1 1 d . . . . .
H119 H -0.5750 0.4382 0.8581 0.064 Uiso 1 1 calc R . . . .
C124 C -0.6199(5) 0.5232(2) 0.8468(2) 0.0550(19) Uani 1 1 d . . . . .
H12A H -0.6186 0.5448 0.8661 0.082 Uiso 1 1 calc GR . . . .
H12B H -0.6810 0.5036 0.8508 0.082 Uiso 1 1 calc GR . . . .
H12C H -0.6283 0.5374 0.8232 0.082 Uiso 1 1 calc GR . . . .
C120 C -0.4107(5) 0.4299(2) 0.85510(18) 0.0482(17) Uani 1 1 d . . . . .
H120 H -0.4121 0.4000 0.8601 0.058 Uiso 1 1 calc R . . . .
C97 C -0.0677(7) 0.4403(3) 0.7500 0.058(3) Uani 1 2 d S TU P . .
H97 H -0.0635 0.4099 0.7500 0.069 Uiso 1 2 calc RS T P . .
C48 C 0.9102(5) 0.6937(2) 0.64240(18) 0.0508(16) Uani 1 1 d . U . . .
H48 H 0.9111 0.7236 0.6380 0.061 Uiso 1 1 calc R . . . .
C45 C 0.9143(5) 0.6069(2) 0.6549(2) 0.0566(17) Uani 1 1 d . U . . .
C46 C 1.0143(5) 0.6264(2) 0.64653(19) 0.0518(15) Uani 1 1 d . U . . .
C94 C -0.0719(7) 0.5273(3) 0.7500 0.072(4) Uani 1 2 d S TU P . .
C79 C -0.2012(8) 0.7500(3) 0.7500 0.059(3) Uani 1 2 d S T P . .
H79 H -0.2679 0.7652 0.7500 0.071 Uiso 1 2 calc RS T P . .
C8 C -0.1154(5) 1.0200(2) 0.54965(19) 0.0561(19) Uani 1 1 d . . . . .
H8A H -0.1385 1.0264 0.5745 0.084 Uiso 1 1 calc GR . . . .
H8B H -0.1715 1.0029 0.5375 0.084 Uiso 1 1 calc GR . . . .
H8C H -0.1046 1.0468 0.5363 0.084 Uiso 1 1 calc GR . . . .
C84 C 0.1056(8) 0.6823(4) 0.7500 0.0650(16) Uani 1 2 d S TU P . .
C47 C 1.0074(5) 0.6702(2) 0.64081(19) 0.0550(17) Uani 1 1 d . U . . .
H47 H 1.0724 0.6853 0.6355 0.066 Uiso 1 1 calc R . . . .
C59 C 0.3961(6) 0.6762(3) 0.6467(2) 0.060(2) Uani 1 1 d . . . . .
C101 C 0.1366(7) 0.5351(3) 0.7500 0.064(3) Uani 1 2 d S T P . .
H10A H 0.1588 0.5408 0.7249 0.095 Uiso 0.5 1 calc GR . . C -1
H10B H 0.1937 0.5189 0.7624 0.095 Uiso 0.5 1 calc GR . . C -1
H10C H 0.1246 0.5623 0.7627 0.095 Uiso 0.5 1 calc GR . . C -1
F66 F 0.6587(12) 0.8295(4) 0.6858(4) 0.153(6) Uani 0.553(10) 1 d D U . D 1
C129 C -0.1058(6) 0.3569(2) 0.8512(2) 0.0560(19) Uani 1 1 d . . . . .
F138 F -0.0218(6) 0.29062(15) 0.8359(2) 0.184(4) Uani 1 1 d . . . . .
C131 C 0.1042(6) 0.4459(3) 0.8544(2) 0.060(2) Uani 1 1 d . . . . .
C56 C 0.5062(6) 0.7444(2) 0.65516(18) 0.059(2) Uani 1 1 d . . . . .
H56 H 0.4401 0.7599 0.6567 0.071 Uiso 1 1 calc R . . . .
C30 C 0.3663(5) 0.5901(2) 0.5534(2) 0.0589(19) Uani 1 1 d . . . . .
H30A H 0.3725 0.5659 0.5365 0.088 Uiso 1 1 calc GR . . . .
H30B H 0.3046 0.6081 0.5464 0.088 Uiso 1 1 calc GR . . . .
H30C H 0.3549 0.5792 0.5781 0.088 Uiso 1 1 calc GR . . . .
C57 C 0.6053(7) 0.7661(2) 0.6577(2) 0.065(2) Uani 1 1 d D U . . .
C99 C -0.1689(7) 0.5043(3) 0.7500 0.067(3) Uani 1 2 d S TU P . .
H99 H -0.2359 0.5193 0.7500 0.080 Uiso 1 2 calc RS T P . .
F65 F 0.4968(8) 0.8310(3) 0.6695(3) 0.096(4) Uani 0.553(10) 1 d D U . D 1
C81 C -0.0009(9) 0.7510(3) 0.7500 0.069(3) Uani 1 2 d S T P . .
H81 H 0.0656 0.7664 0.7500 0.082 Uiso 1 2 calc RS T P E .
F87 F 0.1166(6) 0.6530(3) 0.7212(2) 0.075(2) Uani 0.561(8) 1 d . U . E 1
C111 C -0.3546(8) 0.3150(3) 0.7500 0.058(3) Uani 0.688(11) 2 d DS TU P A 1
F64 F 0.6193(8) 0.8341(2) 0.6282(2) 0.086(4) Uani 0.553(10) 1 d D U . D 1
C52 C 1.1198(6) 0.6005(2) 0.6447(2) 0.075(2) Uani 1 1 d . U . . .
H52A H 1.1398 0.5909 0.6691 0.113 Uiso 1 1 calc GR . . . .
H52B H 1.1779 0.6186 0.6348 0.113 Uiso 1 1 calc GR . . . .
H52C H 1.1093 0.5756 0.6289 0.113 Uiso 1 1 calc GR . . . .
C135 C -0.1086(8) 0.3081(3) 0.8518(3) 0.088(3) Uani 1 1 d . . . . .
C80 C -0.1022(11) 0.7729(4) 0.7500 0.094(3) Uani 1 2 d S TU P E .
F93 F -0.0913(11) 0.8423(4) 0.7830(3) 0.140(4) Uani 0.515(8) 1 d D U . E 1
F113 F -0.3353(11) 0.3007(2) 0.7854(3) 0.139(6) Uani 0.688(11) 1 d D U . A 1
F88 F 0.1982(8) 0.7046(4) 0.7500 0.081(3) Uani 0.561(8) 2 d S TU P E 1
C89 C -0.1058(9) 0.8233(4) 0.7500 0.112(3) Uani 1 2 d DS TU P . .
C67 C 0.6250(9) 0.8126(3) 0.6656(3) 0.099(5) Uani 0.447(10) 1 d D U . D 2
F86 F 0.1630(8) 0.6958(4) 0.7203(3) 0.078(3) Uani 0.439(8) 1 d . U . E 2
F85 F 0.0951(12) 0.6405(5) 0.7500 0.080(3) Uani 0.439(8) 2 d S TU P E 2
F90 F 0.0004(8) 0.8364(3) 0.7656(3) 0.121(3) Uani 0.485(8) 1 d D U . E 2
F92 F -0.2156(10) 0.8408(4) 0.7500 0.119(3) Uani 0.515(8) 2 d DS TU P E 1
F109 F -0.2586(9) 0.3004(3) 0.7588(6) 0.061(4) Uani 0.312(11) 1 d D U . A 2
F110 F -0.417(3) 0.2929(9) 0.7709(9) 0.060(4) Uani 0.156(6) 1 d D U . A 2
C108 C -0.3571(14) 0.3153(3) 0.7447(9) 0.057(2) Uani 0.156(6) 1 d D U . A 2
C63 C 0.5932(7) 0.8138(3) 0.6595(2) 0.095(4) Uani 0.553(10) 1 d D U . D 1
F70 F 0.5457(14) 0.8363(4) 0.6501(5) 0.166(7) Uani 0.447(10) 1 d D U . D 2
F68 F 0.7196(9) 0.8326(3) 0.6579(4) 0.092(5) Uani 0.447(10) 1 d D U . D 2
F69 F 0.6160(11) 0.8219(5) 0.7014(3) 0.098(5) Uani 0.447(10) 1 d D U . D 2
F91 F -0.1508(10) 0.8344(4) 0.7836(3) 0.121(3) Uani 0.485(8) 1 d D U . E 2
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'
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
C103 C102 C98 122.7(7) . .
C107 C102 C103 117.6(7) . .
C107 C102 C98 119.6(7) . .
C102 C103 H103 119.3 . .
C104 C103 C102 121.4(7) . .
C104 C103 H103 119.3 . .
C97 C98 C102 122.1(7) . .
C99 C98 C102 121.7(7) . .
C99 C98 C97 116.2(8) . .
C122 C121 C125 122.1(5) . .
C120 C121 C125 120.7(5) . .
C120 C121 C122 117.3(5) . .
C104 C105 H105 120.8 . .
C106 C105 H105 120.8 . .
C106 C105 C104 118.4(8) . .
C26 C27 C31 121.0(5) . .
C26 C27 C28 117.7(6) . .
C28 C27 C31 121.2(5) . .
C6 C5 C9 122.1(5) . .
C4 C5 C9 121.0(5) . .
C4 C5 C6 116.9(5) . .
C103 C104 C114 122.1(7) . .
C105 C104 C103 120.8(7) . .
C105 C104 C114 117.2(7) . .
C102 C107 H107 119.7 . .
C102 C107 C106 120.6(8) . .
C106 C107 H107 119.7 . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C11 C10 C9 120.4(5) . .
C74 C75 C78 123.4(7) . .
C74 C75 C2AA 116.7(7) . .
C2AA C75 C78 120.0(7) . .
F123 C117 C118 116.5(5) . .
C122 C117 F123 118.8(5) . .
C122 C117 C118 124.7(6) . .
C96 C95 C94 113.4(8) . .
C96 C95 C101 123.2(8) . .
C94 C95 C101 123.4(8) . .
C10 C9 C5 120.0(5) . .
C14 C9 C5 122.2(5) . .
C14 C9 C10 117.8(5) . .
F7 C1 C6 117.4(5) . .
F7 C1 C2 117.7(5) . .
C6 C1 C2 124.8(6) . .
C71 C72 C73 115.8(8) . .
C71 C72 C77 122.8(8) . .
C73 C72 C77 121.4(7) . .
C36 C31 C27 120.1(5) . .
C36 C31 C32 118.0(5) . .
C32 C31 C27 121.8(5) . .
C78 C83 H83 119.3 . .
C82 C83 H83 119.3 . .
C82 C83 C78 121.4(8) . .
C126 C125 C121 121.7(5) . .
C126 C125 C130 117.2(6) . .
C130 C125 C121 121.1(5) . .
C75 C74 H74 118.3 . .
C75 C74 C73 123.4(7) . .
C73 C74 H74 118.3 . .
C83 C78 C75 122.8(7) . .
C83 C78 C79 116.9(8) . .
C79 C78 C75 120.3(8) . .
C50 C49 C53 121.1(5) . .
C48 C49 C53 122.0(6) . .
C48 C49 C50 116.9(6) . .
C125 C126 H126 118.9 . .
C125 C126 C127 122.3(6) . .
C127 C126 H126 118.9 . .
C5 C6 H6 120.4 . .
C1 C6 C5 119.1(6) . .
C1 C6 H6 120.4 . .
F76 C71 C72 116.8(7) . .
F76 C71 C2AA 118.6(7) . .
C72 C71 C2AA 124.6(8) . .
C1 C2 C8 122.4(6) . .
C3 C2 C1 115.6(6) . .
C3 C2 C8 122.0(6) . .
C32 C33 C41 118.8(5) . .
C34 C33 C32 122.2(5) . .
C34 C33 C41 119.0(6) . .
C72 C73 H73 120.0 . .
C74 C73 C72 119.9(7) . .
C74 C73 H73 120.0 . .
C105 C106 C107 121.2(8) . .
C105 C106 C111 121.7(8) . .
C105 C106 C108 120.3(9) . .
C105 C106 C108 120.3(9) . 6_557
C107 C106 C111 117.1(8) . .
C107 C106 C108 118.0(10) . 6_557
C107 C106 C108 118.0(10) . .
C108 C106 C108 15(3) 6_557 .
C31 C36 H36 119.6 . .
C35 C36 C31 120.9(5) . .
C35 C36 H36 119.6 . .
C14 C13 C12 120.4(6) . .
C14 C13 C15 119.6(6) . .
C12 C13 C15 120.1(6) . .
C53 C54 H54 119.7 . .
C53 C54 C55 120.5(6) . .
C55 C54 H54 119.7 . .
C10 C11 C19 118.7(5) . .
C12 C11 C10 120.4(6) . .
C12 C11 C19 120.9(6) . .
C126 C127 C131 121.9(6) . .
C128 C127 C126 119.4(6) . .
C128 C127 C131 118.7(6) . .
C31 C32 H32 120.2 . .
C33 C32 C31 119.7(5) . .
C33 C32 H32 120.2 . .
C9 C14 H14 119.1 . .
C13 C14 C9 121.9(6) . .
C13 C14 H14 119.1 . .
F29 C23 C28 117.5(5) . .
C24 C23 F29 117.7(5) . .
C24 C23 C28 124.8(6) . .
C27 C26 H26 119.1 . .
C25 C26 C27 121.7(6) . .
C25 C26 H26 119.1 . .
C27 C28 H28 120.6 . .
C23 C28 C27 118.7(6) . .
C23 C28 H28 120.6 . .
F20 C19 F21 102.0(6) . .
F20 C19 C11 113.8(6) . .
F21 C19 C11 114.7(6) . .
F22 C19 F20 104.6(6) . .
F22 C19 F21 105.4(6) . .
F22 C19 C11 115.0(5) . .
C13 C12 C11 119.2(6) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C117 C118 C119 114.1(6) . .
C117 C118 C124 123.0(6) . .
C119 C118 C124 122.9(6) . .
C125 C130 H130 119.5 . .
C129 C130 C125 120.9(6) . .
C129 C130 H130 119.5 . .
C54 C53 C49 121.9(5) . .
C54 C53 C58 118.4(6) . .
C58 C53 C49 119.7(6) . .
C54 C55 C59 119.8(6) . .
C56 C55 C54 120.2(6) . .
C56 C55 C59 120.1(6) . .
F44 C41 C33 112.3(6) . .
F43 C41 F44 103.9(6) . .
F43 C41 C33 112.5(6) . .
F42 C41 F44 105.5(6) . .
F42 C41 F43 107.3(6) . .
F42 C41 C33 114.5(6) . .
F116 C114 F116 105.6(7) 6_557 .
F116 C114 C104 113.0(5) . .
F116 C114 C104 113.0(5) 6_557 .
F115 C114 F116 106.1(5) . 6_557
F115 C114 F116 106.1(5) . .
F115 C114 C104 112.4(7) . .
C72 C77 H77A 109.5 . .
C72 C77 H77B 109.5 . .
C72 C77 H77C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C127 C128 H128 120.1 . .
C127 C128 C129 119.7(6) . .
C129 C128 H128 120.1 . .
C36 C35 C37 119.0(6) . .
C36 C35 C34 120.8(6) . .
C34 C35 C37 120.1(6) . .
C26 C25 H25 119.1 . .
C26 C25 C24 121.9(6) . .
C24 C25 H25 119.1 . .
C95 C96 H96 118.3 . .
C95 C96 C97 123.5(8) . .
C97 C96 H96 118.3 . .
C121 C122 H122 119.8 . .
C117 C122 C121 120.4(6) . .
C117 C122 H122 119.8 . .
C23 C24 C25 115.2(6) . .
C23 C24 C30 121.9(6) . .
C25 C24 C30 123.0(6) . .
F39 C37 C35 111.8(6) . .
F38 C37 F39 105.8(6) . .
F38 C37 F40 106.9(6) . .
F38 C37 C35 115.4(6) . .
F40 C37 F39 104.2(5) . .
F40 C37 C35 111.9(6) . .
C5 C4 H4 119.6 . .
C3 C4 C5 120.9(6) . .
C3 C4 H4 119.6 . .
C83 C82 C84 120.0(9) . .
C81 C82 C83 121.7(9) . .
C81 C82 C84 118.3(9) . .
C75 C2AA H2AA 120.2 . .
C71 C2AA C75 119.6(7) . .
C71 C2AA H2AA 120.2 . .
C33 C34 C35 118.3(6) . .
C33 C34 H34 120.8 . .
C35 C34 H34 120.8 . .
C2 C3 C4 122.6(6) . .
C2 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
C53 C58 H58 119.5 . .
C57 C58 C53 120.9(7) . .
C57 C58 H58 119.5 . .
C49 C50 H50 120.0 . .
C45 C50 C49 119.9(6) . .
C45 C50 H50 120.0 . .
F17 C15 C13 111.3(6) . .
F18 C15 F17 103.5(6) . .
F18 C15 C13 114.0(6) . .
F16 C15 F17 105.8(7) . .
F16 C15 F18 108.3(7) . .
F16 C15 C13 113.1(6) . .
C118 C119 H119 118.5 . .
C120 C119 C118 122.9(6) . .
C120 C119 H119 118.5 . .
C118 C124 H12A 109.5 . .
C118 C124 H12B 109.5 . .
C118 C124 H12C 109.5 . .
H12A C124 H12B 109.5 . .
H12A C124 H12C 109.5 . .
H12B C124 H12C 109.5 . .
C121 C120 C119 120.7(6) . .
C121 C120 H120 119.7 . .
C119 C120 H120 119.7 . .
C98 C97 C96 121.4(8) . .
C98 C97 H97 119.3 . .
C96 C97 H97 119.3 . .
C49 C48 H48 119.7 . .
C47 C48 C49 120.5(6) . .
C47 C48 H48 119.7 . .
F51 C45 C50 118.0(6) . .
F51 C45 C46 117.4(6) . .
C50 C45 C46 124.6(6) . .
C45 C46 C52 121.6(6) . .
C47 C46 C45 114.0(6) . .
C47 C46 C52 124.4(6) . .
C95 C94 C99 124.6(9) . .
F100 C94 C95 116.5(8) . .
F100 C94 C99 119.0(8) . .
C78 C79 H79 119.4 . .
C80 C79 C78 121.2(9) . .
C80 C79 H79 119.4 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
F87 C84 C82 113.6(6) . .
F87 C84 C82 113.6(6) 6_557 .
F87 C84 F87 97.9(11) 6_557 .
F88 C84 C82 119.5(11) . .
F88 C84 F87 104.9(7) . 6_557
F88 C84 F87 104.9(7) . .
F86 C84 C82 107.6(7) . .
F86 C84 C82 107.6(7) 6_557 .
F86 C84 F86 106.0(12) 6_557 .
F85 C84 C82 113.4(11) . .
F85 C84 F86 111.0(8) . .
F85 C84 F86 111.0(8) . 6_557
C48 C47 H47 118.0 . .
C46 C47 C48 124.0(6) . .
C46 C47 H47 118.0 . .
F60 C59 C55 111.5(6) . .
F61 C59 F60 103.7(6) . .
F61 C59 C55 111.7(6) . .
F62 C59 F60 106.1(6) . .
F62 C59 F61 108.8(7) . .
F62 C59 C55 114.4(6) . .
C95 C101 H10A 109.5 . .
C95 C101 H10B 109.5 . .
C95 C101 H10C 109.5 . .
H10A C101 H10B 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C130 C129 C135 119.4(7) . .
C128 C129 C130 120.5(6) . .
C128 C129 C135 120.1(7) . .
F133 C131 F134 104.3(6) . .
F133 C131 C127 113.1(7) . .
F132 C131 F133 105.8(6) . .
F132 C131 F134 107.2(7) . .
F132 C131 C127 113.6(6) . .
F134 C131 C127 112.1(6) . .
C55 C56 H56 119.9 . .
C57 C56 C55 120.2(6) . .
C57 C56 H56 119.9 . .
C24 C30 H30A 109.5 . .
C24 C30 H30B 109.5 . .
C24 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C58 C57 C67 111.4(8) . .
C58 C57 C63 126.8(8) . .
C56 C57 C58 119.7(6) . .
C56 C57 C67 128.5(8) . .
C56 C57 C63 113.4(7) . .
C98 C99 C94 121.0(8) . .
C98 C99 H99 119.5 . .
C94 C99 H99 119.5 . .
C82 C81 H81 121.0 . .
C82 C81 C80 118.0(9) . .
C80 C81 H81 121.0 . .
F112 C111 C106 111.1(8) . .
F112 C111 F113 90.5(7) . .
F112 C111 F113 90.5(7) . 6_557
F113 C111 C106 109.5(5) . .
F113 C111 C106 109.5(5) 6_557 .
F113 C111 F113 137.6(13) . 6_557
C46 C52 H52A 109.5 . .
C46 C52 H52B 109.5 . .
C46 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
F136 C135 C129 111.8(9) . .
F137 C135 F136 102.6(8) . .
F137 C135 C129 115.6(7) . .
F137 C135 F138 110.1(10) . .
F138 C135 F136 103.1(8) . .
F138 C135 C129 112.5(8) . .
C79 C80 C81 120.8(10) . .
C79 C80 C89 118.8(11) . .
C81 C80 C89 120.3(10) . .
F93 C89 C80 115.5(8) 6_557 .
F93 C89 C80 115.5(8) . .
F93 C89 F93 126.1(16) . 6_557
F93 C89 F92 87.7(8) . .
F93 C89 F92 87.7(8) 6_557 .
F90 C89 C80 104.4(9) . .
F90 C89 C80 104.4(9) 6_557 .
F90 C89 F90 45.5(10) . 6_557
F92 C89 C80 113.6(10) . .
F91 C89 C80 105.0(8) 6_557 .
F91 C89 C80 105.0(8) . .
F91 C89 F90 86.6(8) . .
F91 C89 F90 128.6(10) 6_557 .
F91 C89 F90 128.6(10) . 6_557
F91 C89 F90 86.5(8) 6_557 6_557
F91 C89 F91 124.2(15) . 6_557
F70 C67 C57 109.2(9) . .
F70 C67 F68 106.3(10) . .
F70 C67 F69 103.6(11) . .
F68 C67 C57 123.1(9) . .
F68 C67 F69 100.1(8) . .
F69 C67 C57 112.7(10) . .
F90 F90 C89 67.3(5) 6_557 .
F109 F109 C108 84.4(18) 6_557 6_557
F109 F109 C108 68.3(17) 6_557 .
C108 F109 C108 16(3) 6_557 .
C108 F110 F110 60(3) 6_557 6_557
C108 F110 F110 46.4(16) . 6_557
C108 F110 C108 14(3) 6_557 .
F109 C108 C106 110.5(10) . .
F109 C108 C106 116.0(12) 6_557 .
F109 C108 F109 27.3(18) 6_557 .
F109 C108 F110 112(2) 6_557 .
F110 C108 C106 112(2) . .
F110 C108 C106 127(2) 6_557 .
F110 C108 F109 92(2) . .
F110 C108 F109 121.8(18) 6_557 .
F110 C108 F109 109(2) 6_557 6_557
F110 C108 F110 73(4) 6_557 .
C108 C108 C106 82.7(13) 6_557 .
C108 C108 F109 95.6(18) 6_557 6_557
C108 C108 F109 68.3(17) 6_557 .
C108 C108 F110 120(3) 6_557 6_557
C108 C108 F110 46.4(16) 6_557 .
F66 C63 C57 109.4(8) . .
F66 C63 F65 100.7(9) . .
F66 C63 F64 107.4(9) . .
F65 C63 C57 119.5(8) . .
F64 C63 C57 113.8(7) . .
F64 C63 F65 104.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F29 C23 1.376(6) .
F116 C114 1.337(6) .
F7 C1 1.361(6) .
F44 C41 1.342(8) .
F39 C37 1.358(7) .
F123 C117 1.366(6) .
F38 C37 1.314(7) .
F40 C37 1.334(7) .
F76 C71 1.359(9) .
F115 C114 1.337(10) .
F60 C59 1.333(8) .
F51 C45 1.360(7) .
F43 C41 1.317(7) .
F133 C131 1.328(8) .
F61 C59 1.319(8) .
F17 C15 1.324(8) .
F62 C59 1.302(8) .
F42 C41 1.301(7) .
F132 C131 1.322(8) .
F134 C131 1.329(8) .
F20 C19 1.315(7) .
F21 C19 1.316(7) .
F18 C15 1.307(8) .
C102 C103 1.392(10) .
C102 C98 1.493(10) .
C102 C107 1.389(10) .
C103 H103 0.9300 .
C103 C104 1.383(10) .
F22 C19 1.292(7) .
C98 C97 1.360(11) .
C98 C99 1.359(11) .
C121 C125 1.490(8) .
C121 C122 1.383(7) .
C121 C120 1.380(8) .
C105 H105 0.9300 .
C105 C104 1.381(10) .
C105 C106 1.381(11) .
C27 C31 1.469(8) .
C27 C26 1.381(8) .
C27 C28 1.388(7) .
C5 C9 1.488(8) .
C5 C6 1.411(8) .
C5 C4 1.409(8) .
F16 C15 1.285(8) .
C104 C114 1.485(11) .
F136 C135 1.322(11) .
C107 H107 0.9300 .
C107 C106 1.393(11) .
F112 C111 1.370(8) .
C10 H10 0.9300 .
C10 C9 1.399(7) .
C10 C11 1.394(8) .
F137 C135 1.282(10) .
C75 C74 1.370(10) .
C75 C78 1.482(11) .
C75 C2AA 1.388(10) .
C117 C118 1.374(8) .
C117 C122 1.360(8) .
C95 C96 1.360(11) .
C95 C94 1.361(11) .
C95 C101 1.509(11) .
C9 C14 1.380(7) .
C1 C6 1.364(8) .
C1 C2 1.377(8) .
C72 C71 1.361(11) .
C72 C73 1.400(11) .
C72 C77 1.503(11) .
C31 C36 1.399(7) .
C31 C32 1.408(8) .
C83 H83 0.9300 .
C83 C78 1.387(11) .
C83 C82 1.386(11) .
C125 C126 1.381(8) .
C125 C130 1.391(8) .
C74 H74 0.9300 .
C74 C73 1.375(11) .
C78 C79 1.413(11) .
C49 C53 1.502(8) .
C49 C50 1.388(8) .
C49 C48 1.381(8) .
C126 H126 0.9300 .
C126 C127 1.389(8) .
C6 H6 0.9300 .
F100 C94 1.349(10) .
C71 C2AA 1.370(11) .
C2 C3 1.375(8) .
C2 C8 1.512(8) .
C33 C32 1.384(8) .
C33 C41 1.503(8) .
C33 C34 1.375(8) .
C73 H73 0.9300 .
C106 C111 1.510(12) .
C106 C108 1.510(12) 6_557
C106 C108 1.510(12) .
C36 H36 0.9300 .
C36 C35 1.385(8) .
C13 C14 1.373(8) .
C13 C12 1.381(8) .
C13 C15 1.487(8) .
C54 H54 0.9300 .
C54 C53 1.384(8) .
C54 C55 1.384(8) .
C11 C19 1.471(8) .
C11 C12 1.380(8) .
C127 C128 1.369(8) .
C127 C131 1.479(9) .
C32 H32 0.9300 .
C14 H14 0.9300 .
C23 C28 1.380(8) .
C23 C24 1.374(8) .
C26 H26 0.9300 .
C26 C25 1.376(8) .
C28 H28 0.9300 .
C12 H12 0.9300 .
C118 C119 1.390(8) .
C118 C124 1.502(8) .
C130 H130 0.9300 .
C130 C129 1.385(9) .
C53 C58 1.396(8) .
C55 C59 1.495(9) .
C55 C56 1.381(9) .
C114 F116 1.336(6) 6_557
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C128 H128 0.9300 .
C128 C129 1.377(9) .
C35 C37 1.479(8) .
C35 C34 1.389(8) .
C25 H25 0.9300 .
C25 C24 1.382(8) .
C96 H96 0.9300 .
C96 C97 1.378(11) .
C122 H122 0.9300 .
C24 C30 1.514(8) .
C4 H4 0.9300 .
C4 C3 1.376(8) .
C82 C84 1.492(13) .
C82 C81 1.379(13) .
C2AA H2AA 0.9300 .
C34 H34 0.9300 .
C3 H3 0.9300 .
C58 H58 0.9300 .
C58 C57 1.383(10) .
C50 H50 0.9300 .
C50 C45 1.361(8) .
C119 H119 0.9300 .
C119 C120 1.383(8) .
C124 H12A 0.9600 .
C124 H12B 0.9600 .
C124 H12C 0.9600 .
C120 H120 0.9300 .
C97 H97 0.9300 .
C48 H48 0.9300 .
C48 C47 1.376(9) .
C45 C46 1.380(8) .
C46 C47 1.358(8) .
C46 C52 1.501(9) .
C94 C99 1.365(12) .
C79 H79 0.9300 .
C79 C80 1.387(14) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C84 F87 1.376(10) .
C84 F87 1.376(10) 6_557
C84 F88 1.309(14) .
C84 F86 1.340(11) 6_557
C84 F86 1.340(11) .
C84 F85 1.285(17) .
C47 H47 0.9300 .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
F66 C63 1.325(4) .
C129 C135 1.492(10) .
F138 C135 1.310(10) .
C56 H56 0.9300 .
C56 C57 1.371(10) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C57 C67 1.470(10) .
C57 C63 1.470(10) .
C99 H99 0.9300 .
F65 C63 1.326(4) .
C81 H81 0.9300 .
C81 C80 1.393(15) .
C111 F113 1.371(8) 6_557
C111 F113 1.371(8) .
F64 C63 1.326(4) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C80 C89 1.542(16) .
F93 C89 1.334(10) .
C89 F93 1.335(10) 6_557
C89 F90 1.456(11) 6_557
C89 F90 1.456(11) .
C89 F92 1.429(13) .
C89 F91 1.370(11) .
C89 F91 1.370(11) 6_557
C67 F70 1.326(4) .
C67 F68 1.326(4) .
C67 F69 1.326(4) .
F90 F90 1.13(2) 6_557
F109 F109 0.63(4) 6_557
F109 C108 1.279(15) 6_557
F109 C108 1.371(8) .
F110 F110 1.51(7) 6_557
F110 C108 1.371(8) .
F110 C108 1.14(3) 6_557
C108 F109 1.279(15) 6_557
C108 F110 1.14(3) 6_557
C108 C108 0.38(7) 6_557
