#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:06:41 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562179.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_1562179
loop_
_publ_author_name
'Hou, Min'
'Xu, Mengmeng'
'Yang, Baochao'
'He, Haibing'
'Gao, Shuanhu'
_publ_section_title
;
 Construction of polycyclic structures with vicinal all-carbon quaternary
 stereocenters via an enantioselective photoenolization/Diels-Alder
 reaction.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7575
_journal_page_last               7582
_journal_paper_doi               10.1039/d1sc00883h
_journal_volume                  12
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C39 H21 F24 O4, C39 H22 F24 O4'
_chemical_formula_sum            'C78 H43 F48 O8'
_chemical_formula_weight         2020.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-15 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.3170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.53300(10)
_cell_length_b                   32.5011(2)
_cell_length_c                   12.42090(10)
_cell_measurement_reflns_used    57042
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      74.3100
_cell_measurement_theta_min      4.0630
_cell_volume                     3961.18(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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(11)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  78.00   1.00    1.00    --    0.00  38.00  30.00   96
  2  ω     26.00  63.00   1.00    1.00    --    0.00  57.00 120.00   37
  3  ω     54.00  84.00   1.00    1.00    --    0.00  57.00-150.00   30
  4  ω    -19.00  88.00   1.00    1.00    --    0.00  38.00  90.00  107
  5  ω    -22.00  18.00   1.00    1.00    --    0.00  57.00 120.00   40
  6  ω    -17.00  88.00   1.00    1.00    --    0.00  38.00 -30.00  105
  7  ω    -16.00  89.00   1.00    1.00    --    0.00  38.00 -90.00  105
  8  ω    -20.00  53.00   1.00    1.00    --    0.00  57.00-150.00   73
  9  ω    -32.00  67.00   1.00    1.00    --    0.00  82.00 150.00   99
 10  ω     66.00  92.00   1.00    1.00    --   95.80  74.00  54.92   26
 11  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-104.90   26
 12  ω    152.00 178.00   1.00    1.00    --   95.80  74.00 141.30   26
 13  ω    138.00 182.00   1.00    1.00    --   95.80  82.00-104.90   44
 14  ω     63.00  90.00   1.00    1.00    --   95.80  82.00 102.58   27
 15  ω    150.00 178.00   1.00    1.00    --   95.80  60.00 -46.30   28
 16  ω     73.00 134.00   1.00    1.00    --   95.80  54.00  -5.25   61
 17  ω     66.00  92.00   1.00    1.00    --   95.80  74.00 141.30   26
 18  ω    129.00 156.00   1.00    1.00    --   95.80  77.00  30.00   27
 19  ω      6.00 127.00   1.00    1.00    --   95.80 -82.00   0.00  121
 20  ω    102.00 129.00   1.00    1.00    --   95.80  79.00 164.40   27
 21  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  90.00   25
 22  ω     46.00 127.00   1.00    1.00    --   95.80 -82.00  90.00   81
 23  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  60.00   26
 24  ω     63.00  90.00   1.00    1.00    --   95.80  82.00  90.00   27
 25  ω     63.00  90.00   1.00    1.00    --   95.80  82.00 -60.00   27
 26  ω     63.00  90.00   1.00    1.00    --   95.80  82.00 -90.00   27
 27  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-120.00   26
 28  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-150.00   26
 29  ω      6.00 126.00   1.00    1.00    --   95.80 -77.00  30.00  120
 30  ω     71.00 181.00   1.00    1.00    --   95.80  61.00   0.00  110
 31  ω     71.00 134.00   1.00    1.00    --   95.80  60.00 -46.30   63
 32  ω      7.00 123.00   1.00    1.00    --   95.80 -82.00-180.00  116
 33  ω     75.00 185.00   1.00    1.00    --   95.80  45.00-120.00  110
 34  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -60.00   26
 35  ω    133.00 167.00   1.00    1.00    --   95.80  82.00-144.66   34
 36  ω     65.00  90.00   1.00    1.00    --   95.80  79.00 164.40   25
 37  ω     64.00  89.00   1.00    1.00    --   95.80  82.00-120.00   25
 38  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  60.00   26
 39  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -30.00   26
 40  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  30.00   25
 41  ω     72.00  99.00   1.00    1.00    --   95.80  61.00 120.00   27
 42  ω     71.00  97.00   1.00    1.00    --   95.80  61.00 -60.00   26
 43  ω     71.00 162.00   1.00    1.00    --   95.80  61.00 -30.00   91
 44  ω     72.00  99.00   1.00    1.00    --   95.80  61.00  90.00   27
 45  ω    129.00 171.00   1.00    1.00    --   95.80  61.00  90.00   42
 46  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -90.00   26
 47  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-180.00   26
 48  ω     47.00 122.00   1.00    1.00    --   95.80 -82.00 -90.00   75
 49  ω     75.00 146.00   1.00    1.00    --   95.80  45.00 120.00   71
 50  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-144.66   26
 51  ω     71.00  97.00   1.00    1.00    --   95.80  61.00 -90.00   26
 52  ω     72.00 185.00   1.00    1.00    --   95.80  61.00  30.00  113
 53  ω     72.00 125.00   1.00    1.00    --   95.80  61.00 150.00   53
 54  ω    129.00 160.00   1.00    1.00    --   95.80  61.00 150.00   31
 55  ω     65.00  91.00   1.00    1.00    --   95.80  77.00   0.00   26
 56  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 120.00   26
 57  ω     76.00 173.00   1.00    1.00    --   95.80  45.00-150.00   97
 58  ω     75.00 181.00   1.00    1.00    --   95.80  45.00 -90.00  106
 59  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 150.00   26
 60  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -30.00   26
 61  ω     65.00  95.00   1.00    1.00    --   95.80  77.00-180.00   30
 62  ω     99.00 180.00   1.00    1.00    --   95.80  82.00 102.58   81
 63  ω     68.00 184.00   1.00    1.00    --   95.80  68.00  53.08  116
 64  ω     66.00  92.00   1.00    1.00    --   95.80  74.00  29.18   26
 65  ω     71.00  99.00   1.00    1.00    --   95.80  61.00-180.00   28
 66  ω     20.00 126.00   1.00    1.00    --   95.80 -77.00-150.00  106
 67  ω    131.00 156.00   1.00    1.00    --   95.80  57.00  19.68   25
 68  ω     72.00  98.00   1.00    1.00    --   95.80  57.00  19.68   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0420230000
_diffrn_orient_matrix_UB_12      0.0285868000
_diffrn_orient_matrix_UB_13      -0.1062081000
_diffrn_orient_matrix_UB_21      -0.0801074000
_diffrn_orient_matrix_UB_22      -0.0355747000
_diffrn_orient_matrix_UB_23      -0.0767767000
_diffrn_orient_matrix_UB_31      -0.1283087000
_diffrn_orient_matrix_UB_32      0.0128671000
_diffrn_orient_matrix_UB_33      0.0234274000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            103203
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.783
_diffrn_reflns_theta_min         4.055
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
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    1.694
_exptl_crystal_description       block
_exptl_crystal_F_000             2014
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 7220 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1250
_refine_ls_number_reflns         15951
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+4.5068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                15675
_reflns_number_total             15951
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00883h2.cif
_cod_data_source_block           exp_809
_cod_depositor_comments
'Adding full bibliography for 1562171--1562180.cif.'
_cod_database_code               1562179
_shelx_shelxl_version_number     2016/6
_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   0.751
_shelx_estimated_absorpt_t_min   0.498
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
 C28-F7 = C28-F8 = C28-F9
 1.32 with sigma of 0.01
 C28-F7' = C28-F8' = C28-F9'
 1.32 with sigma of 0.01
 C28-F7 \\sim C28-F8 \\sim C28-F9 \\sim C28-F7' \\sim C28-F8' \\sim C28-F9'
 with sigma of 0.02
 F7-F7' \\sim F7'-F8 \\sim F8-F8' \\sim F8'-F9 \\sim F9-F9' \\sim F9'-F7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F7 \\sim F8 \\sim F9 \\sim F7' \\sim F8' \\sim F9': within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(F25) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7') \\sim Ueq, Uanis(F26)
\\sim Ueq, Uanis(F8') \\sim Ueq: with sigma of 0.002 and sigma for terminal
atoms of 0.004
Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(F25) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(F26) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Fixed Sof: F7(0.5) F8(0.5) F9(0.5) F7'(0.5) F8'(0.5) F9'(0.5)
5.a Ternary CH refined with riding coordinates:
 C74(H74), C75(H75), C35(H35), C36(H36)
5.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C43(H43), C45(H45), C47(H47), C49(H49), C51(H51), C53(H53),
 C55(H55), C57(H57), C59(H59), C61(H61), C63(H63), C2(H2A), C4(H4), C6(H6),
 C8(H8), C10(H10), C12(H12), C14(H14), C16(H16), C18(H18), C20(H20), C22(H22),
 C24(H24)
5.c Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C)
;
_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 4.184
_oxdiff_exptl_absorpt_empirical_full_min 0.636
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
F1 F 1.4344(4) 0.50371(11) 1.2207(4) 0.0730(13) Uani 1 1 d . U . . .
F2 F 1.4003(4) 0.54945(19) 1.3241(3) 0.0854(14) Uani 1 1 d . U . . .
F3 F 1.5156(3) 0.56325(11) 1.2217(3) 0.0504(9) Uani 1 1 d . . . . .
F4 F 1.2139(3) 0.59256(9) 0.7742(2) 0.0402(7) Uani 1 1 d . . . . .
F5 F 1.0217(3) 0.56192(10) 0.7225(2) 0.0377(7) Uani 1 1 d . . . . .
F6 F 1.2076(4) 0.52712(10) 0.7793(2) 0.0448(8) Uani 1 1 d . . . . .
F10 F 0.7420(3) 0.50471(9) 1.3479(2) 0.0348(6) Uani 1 1 d . . . . .
F11 F 0.7543(4) 0.54741(9) 1.4836(3) 0.0463(8) Uani 1 1 d . . . . .
F12 F 0.9209(3) 0.50700(9) 1.5011(2) 0.0346(6) Uani 1 1 d . . . . .
F13 F 0.3604(4) 0.64665(9) 1.2523(3) 0.0488(8) Uani 1 1 d . . . . .
F14 F 0.2387(3) 0.70130(12) 1.2008(3) 0.0486(8) Uani 1 1 d . . . . .
F15 F 0.4550(3) 0.70542(10) 1.2666(2) 0.0416(7) Uani 1 1 d . . . . .
F16 F 0.2272(3) 0.72922(9) 0.6985(2) 0.0348(6) Uani 1 1 d . . . . .
F17 F 0.1491(4) 0.75862(10) 0.8159(3) 0.0574(10) Uani 1 1 d . . . . .
F18 F 0.0616(3) 0.70217(12) 0.7332(3) 0.0473(8) Uani 1 1 d . . . . .
F19 F 0.4398(5) 0.49717(9) 0.6847(3) 0.0591(11) Uani 1 1 d . . . . .
F20 F 0.3183(3) 0.52849(11) 0.5316(3) 0.0542(9) Uani 1 1 d . . . . .
F21 F 0.5163(3) 0.50815(9) 0.5488(3) 0.0433(7) Uani 1 1 d . . . . .
F22 F 0.5539(4) 0.68465(10) 0.5125(3) 0.0546(9) Uani 1 1 d . . . . .
F23 F 0.7467(4) 0.68549(12) 0.6471(3) 0.0544(9) Uani 1 1 d . . . . .
F24 F 0.7007(6) 0.64112(10) 0.5077(4) 0.0808(16) Uani 1 1 d . . . . .
F25 F 0.8881(8) 0.49554(17) 1.7972(4) 0.141(2) Uani 1 1 d . U . . .
F26 F 1.0482(5) 0.4541(2) 1.8852(6) 0.118(2) Uani 1 1 d . U . . .
F27 F 0.9078(4) 0.47175(10) 1.9569(3) 0.0524(8) Uani 1 1 d . . . . .
F28 F 0.7804(3) 0.32608(10) 1.9874(2) 0.0406(7) Uani 1 1 d . . . . .
F29 F 0.6429(3) 0.29703(10) 1.8335(3) 0.0469(8) Uani 1 1 d . . . . .
F30 F 0.8577(3) 0.29528(9) 1.8718(3) 0.0419(7) Uani 1 1 d . . . . .
F31 F 0.2078(5) 0.36640(11) 1.7062(3) 0.0657(11) Uani 1 1 d . . . . .
F32 F 0.0526(3) 0.41110(18) 1.6397(3) 0.0782(16) Uani 1 1 d . . . . .
F33 F 0.2502(4) 0.42825(11) 1.7559(2) 0.0490(8) Uani 1 1 d . . . . .
F34 F -0.0207(2) 0.45035(9) 1.2316(2) 0.0348(6) Uani 1 1 d . . . . .
F35 F 0.1568(3) 0.46568(8) 1.1923(2) 0.0300(6) Uani 1 1 d . . . . .
F36 F 0.0993(3) 0.50337(8) 1.3095(3) 0.0352(6) Uani 1 1 d . . . . .
F37 F 0.5077(4) 0.27279(9) 1.0193(3) 0.0578(10) Uani 1 1 d . . . . .
F38 F 0.3263(4) 0.30176(14) 1.0198(4) 0.0731(13) Uani 1 1 d . . . . .
F39 F 0.3930(4) 0.31040(11) 0.8788(2) 0.0513(9) Uani 1 1 d . . . . .
F40 F 0.5778(5) 0.45260(13) 0.9005(4) 0.0740(13) Uani 1 1 d . . . . .
F41 F 0.4270(4) 0.47085(9) 0.9629(3) 0.0540(9) Uani 1 1 d . . . . .
F42 F 0.6318(5) 0.48569(11) 1.0617(3) 0.0836(17) Uani 1 1 d . . . . .
F43 F 1.0893(3) 0.31740(9) 1.0996(2) 0.0376(7) Uani 1 1 d . . . . .
F44 F 1.0873(3) 0.38219(8) 1.1293(2) 0.0330(6) Uani 1 1 d . . . . .
F45 F 1.2679(2) 0.34718(10) 1.2189(2) 0.0345(6) Uani 1 1 d . . . . .
F46 F 1.1962(5) 0.24096(12) 1.5226(3) 0.0791(15) Uani 1 1 d . . . . .
F47 F 1.1354(3) 0.27674(10) 1.6395(3) 0.0437(8) Uani 1 1 d . . . . .
F48 F 1.3141(3) 0.29319(14) 1.6077(3) 0.0640(11) Uani 1 1 d . . . . .
O5 O 0.6047(3) 0.43427(8) 1.4498(2) 0.0179(5) Uani 1 1 d . . . . .
O6 O 0.8250(3) 0.40951(8) 1.4015(2) 0.0170(5) Uani 1 1 d . . . . .
O7 O 0.6861(3) 0.30727(8) 1.4032(2) 0.0173(5) Uani 1 1 d . . . . .
O8 O 0.5155(3) 0.32794(8) 1.4633(2) 0.0173(5) Uani 1 1 d . . . . .
C40 C 1.1041(4) 0.30596(13) 1.4576(3) 0.0235(8) Uani 1 1 d . . . . .
C41 C 1.1564(4) 0.31435(12) 1.3720(3) 0.0211(8) Uani 1 1 d . . . . .
H41 H 1.241154 0.304209 1.377604 0.025 Uiso 1 1 calc R . . . .
C42 C 1.0799(4) 0.33814(12) 1.2781(3) 0.0192(7) Uani 1 1 d . . . . .
C43 C 0.9555(4) 0.35419(11) 1.2717(3) 0.0179(7) Uani 1 1 d . . . . .
H43 H 0.905680 0.370119 1.208148 0.022 Uiso 1 1 calc R . . . .
C44 C 0.9034(4) 0.34695(11) 1.3586(3) 0.0164(7) Uani 1 1 d . . . . .
C45 C 0.9801(4) 0.32217(12) 1.4518(3) 0.0205(8) Uani 1 1 d . . . . .
H45 H 0.947360 0.316526 1.510414 0.025 Uiso 1 1 calc R . . . .
C46 C 0.8293(5) 0.42647(15) 1.7992(4) 0.0289(9) Uani 1 1 d . . . . .
C47 C 0.7440(4) 0.42930(13) 1.6838(3) 0.0233(8) Uani 1 1 d . . . . .
H47 H 0.745173 0.452909 1.641809 0.028 Uiso 1 1 calc R . . . .
C48 C 0.6571(4) 0.39710(11) 1.6307(3) 0.0158(7) Uani 1 1 d . . . . .
C49 C 0.6582(4) 0.36187(12) 1.6952(3) 0.0193(7) Uani 1 1 d . . . . .
H49 H 0.599043 0.340310 1.661507 0.023 Uiso 1 1 calc R . . . .
C50 C 0.7477(4) 0.35869(13) 1.8100(3) 0.0212(8) Uani 1 1 d . . . . .
C51 C 0.8328(4) 0.39100(15) 1.8623(4) 0.0276(9) Uani 1 1 d . . . . .
H51 H 0.891725 0.389023 1.938903 0.033 Uiso 1 1 calc R . . . .
C52 C 0.4124(4) 0.40909(11) 1.4925(3) 0.0155(7) Uani 1 1 d . . . . .
C53 C 0.3261(4) 0.42816(11) 1.3908(3) 0.0174(7) Uani 1 1 d . . . . .
H53 H 0.357111 0.433389 1.330939 0.021 Uiso 1 1 calc R . . . .
C54 C 0.1954(4) 0.43917(11) 1.3797(3) 0.0175(7) Uani 1 1 d . . . . .
C55 C 0.1446(4) 0.43117(12) 1.4665(3) 0.0197(8) Uani 1 1 d . . . . .
H55 H 0.056054 0.438485 1.457687 0.024 Uiso 1 1 calc R . . . .
C56 C 0.2295(4) 0.41203(13) 1.5664(3) 0.0204(8) Uani 1 1 d . . . . .
C57 C 0.3624(4) 0.40115(12) 1.5793(3) 0.0203(8) Uani 1 1 d . . . . .
H57 H 0.418198 0.388417 1.647045 0.024 Uiso 1 1 calc R . . . .
C58 C 0.6748(4) 0.37415(12) 1.2293(3) 0.0170(7) Uani 1 1 d . . . . .
C59 C 0.6553(4) 0.41212(12) 1.1740(3) 0.0205(8) Uani 1 1 d . . . . .
H59 H 0.701179 0.435116 1.214039 0.025 Uiso 1 1 calc R . . . .
C60 C 0.5681(4) 0.41607(13) 1.0598(4) 0.0258(9) Uani 1 1 d . . . . .
C61 C 0.4947(4) 0.38215(14) 0.9989(4) 0.0269(9) Uani 1 1 d . . . . .
H61 H 0.433585 0.384970 0.923356 0.032 Uiso 1 1 calc R . . . .
C62 C 0.5153(4) 0.34414(13) 1.0540(3) 0.0233(8) Uani 1 1 d . . . . .
C63 C 0.6071(4) 0.34006(12) 1.1679(3) 0.0194(7) Uani 1 1 d . . . . .
H63 H 0.622894 0.314262 1.202641 0.023 Uiso 1 1 calc R . . . .
C64 C 1.1318(4) 0.34594(13) 1.1823(3) 0.0211(8) Uani 1 1 d . . . . .
C65 C 1.1867(5) 0.27933(16) 1.5566(4) 0.0345(10) Uani 1 1 d . . . . .
C66 C 0.9182(6) 0.46210(19) 1.8570(4) 0.0457(14) Uani 1 1 d . . . . .
C67 C 0.7561(4) 0.31932(15) 1.8753(4) 0.0287(9) Uani 1 1 d . . . . .
C68 C 0.1822(4) 0.40471(15) 1.6656(4) 0.0275(9) Uani 1 1 d . . . . .
C69 C 0.1083(4) 0.46407(12) 1.2777(4) 0.0231(8) Uani 1 1 d . . . . .
C70 C 0.4350(5) 0.30755(15) 0.9929(4) 0.0304(10) Uani 1 1 d . . . . .
C71 C 0.5526(5) 0.45611(16) 0.9982(4) 0.0371(11) Uani 1 1 d . . . . .
C72 C 0.5609(4) 0.40075(11) 1.5040(3) 0.0153(7) Uani 1 1 d . . . . .
C73 C 0.7755(4) 0.37015(11) 1.3549(3) 0.0160(7) Uani 1 1 d . . . . .
C74 C 0.5677(4) 0.36370(11) 1.4278(3) 0.0152(7) Uani 1 1 d . . . . .
H74 H 0.511847 0.369745 1.347087 0.018 Uiso 1 1 calc R . . . .
C75 C 0.7100(4) 0.34951(11) 1.4344(3) 0.0150(7) Uani 1 1 d . . . . .
H75 H 0.773446 0.351400 1.514746 0.018 Uiso 1 1 calc R . . . .
C76 C 0.5813(4) 0.29211(11) 1.4399(3) 0.0178(7) Uani 1 1 d . . . . .
C77 C 0.4818(4) 0.26761(13) 1.3414(4) 0.0263(9) Uani 1 1 d . . . . .
H77A H 0.438443 0.285532 1.277074 0.039 Uiso 1 1 calc GR . . . .
H77B H 0.414004 0.255472 1.366339 0.039 Uiso 1 1 calc GR . . . .
H77C H 0.529880 0.246305 1.318547 0.039 Uiso 1 1 calc GR . . . .
C78 C 0.6433(5) 0.26737(13) 1.5502(4) 0.0280(9) Uani 1 1 d . . . . .
H78A H 0.679833 0.242125 1.533554 0.042 Uiso 1 1 calc GR . . . .
H78B H 0.574423 0.261335 1.581487 0.042 Uiso 1 1 calc GR . . . .
H78C H 0.715035 0.282996 1.605393 0.042 Uiso 1 1 calc GR . . . .
O1 O 0.8133(3) 0.55488(8) 1.0216(2) 0.0178(5) Uani 1 1 d . . . . .
O2 O 0.5627(3) 0.58415(8) 1.0016(2) 0.0178(5) Uani 1 1 d . . . . .
O3 O 0.7156(3) 0.68331(8) 0.9877(2) 0.0189(5) Uani 1 1 d . . . . .
O4 O 0.9352(3) 0.65955(8) 1.0524(2) 0.0185(5) Uani 1 1 d . . . . .
C1 C 1.0438(4) 0.57647(11) 1.0583(3) 0.0154(7) Uani 1 1 d . . . . .
C2 C 1.1653(4) 0.56676(11) 1.1481(3) 0.0185(7) Uani 1 1 d . . . . .
H2A H 1.170075 0.568011 1.224240 0.022 Uiso 1 1 calc R . . . .
C3 C 1.2796(4) 0.55519(12) 1.1241(3) 0.0190(7) Uani 1 1 d . . . . .
C4 C 1.2757(4) 0.55353(12) 1.0111(3) 0.0197(7) Uani 1 1 d . . . . .
H4 H 1.352796 0.546370 0.995605 0.024 Uiso 1 1 calc R . . . .
C5 C 1.1544(4) 0.56277(12) 0.9222(3) 0.0178(7) Uani 1 1 d . . . . .
C6 C 1.0392(4) 0.57406(11) 0.9445(3) 0.0171(7) Uani 1 1 d . . . . .
H6 H 0.958634 0.580056 0.883465 0.021 Uiso 1 1 calc R . . . .
C7 C 0.9299(4) 0.58893(11) 1.2056(3) 0.0163(7) Uani 1 1 d . . . . .
C8 C 1.0168(4) 0.61835(12) 1.2776(3) 0.0204(8) Uani 1 1 d . . . . .
H8 H 1.061109 0.637180 1.247042 0.024 Uiso 1 1 calc R . . . .
C9 C 1.0373(4) 0.61957(13) 1.3949(3) 0.0227(8) Uani 1 1 d . . . . .
C10 C 0.9746(4) 0.59163(13) 1.4434(3) 0.0228(8) Uani 1 1 d . . . . .
H10 H 0.989825 0.592333 1.521970 0.027 Uiso 1 1 calc R . . . .
C11 C 0.8880(4) 0.56240(12) 1.3713(3) 0.0198(7) Uani 1 1 d . . . . .
C12 C 0.8650(4) 0.56118(12) 1.2538(3) 0.0186(7) Uani 1 1 d . . . . .
H12 H 0.805752 0.541674 1.207020 0.022 Uiso 1 1 calc R . . . .
C13 C 0.4623(4) 0.64947(11) 0.9557(3) 0.0168(7) Uani 1 1 d . . . . .
C14 C 0.3746(4) 0.67248(11) 0.8640(3) 0.0173(7) Uani 1 1 d . . . . .
H14 H 0.380916 0.670763 0.791406 0.021 Uiso 1 1 calc R . . . .
C15 C 0.2770(4) 0.69811(12) 0.8812(3) 0.0193(7) Uani 1 1 d . . . . .
C16 C 0.2668(4) 0.70140(13) 0.9889(4) 0.0224(8) Uani 1 1 d . . . . .
H16 H 0.202464 0.718732 1.000149 0.027 Uiso 1 1 calc R . . . .
C17 C 0.3541(4) 0.67841(12) 1.0796(3) 0.0207(8) Uani 1 1 d . . . . .
C18 C 0.4506(4) 0.65272(12) 1.0636(3) 0.0194(7) Uani 1 1 d . . . . .
H18 H 0.508197 0.637476 1.125426 0.023 Uiso 1 1 calc R . . . .
C19 C 0.5620(4) 0.61288(12) 0.8212(3) 0.0168(7) Uani 1 1 d . . . . .
C20 C 0.5095(4) 0.57515(12) 0.7713(3) 0.0187(7) Uani 1 1 d . . . . .
H20 H 0.478161 0.556432 0.812584 0.022 Uiso 1 1 calc R . . . .
C21 C 0.5035(4) 0.56519(12) 0.6612(3) 0.0213(8) Uani 1 1 d . . . . .
C22 C 0.5490(4) 0.59257(13) 0.5972(3) 0.0233(8) Uani 1 1 d . . . . .
H22 H 0.544947 0.585737 0.523321 0.028 Uiso 1 1 calc R . . . .
C23 C 0.6004(4) 0.63010(12) 0.6455(3) 0.0216(8) Uani 1 1 d . . . . .
C24 C 0.6053(4) 0.64076(12) 0.7555(3) 0.0184(7) Uani 1 1 d . . . . .
H24 H 0.637630 0.666532 0.785639 0.022 Uiso 1 1 calc R . . . .
C25 C 1.1478(4) 0.56111(13) 0.7993(3) 0.0222(8) Uani 1 1 d . . . . .
C26 C 1.4076(4) 0.54329(14) 1.2212(4) 0.0246(8) Uani 1 1 d . . . . .
C27 C 0.8256(4) 0.53080(13) 1.4251(3) 0.0225(8) Uani 1 1 d . . . . .
C28 C 1.1325(5) 0.65149(13) 1.4694(3) 0.0328(10) Uani 1 1 d D . . . .
F7 F 1.0679(14) 0.6873(3) 1.4588(13) 0.060(4) Uani 0.5 1 d D U P A 1
F8 F 1.1892(9) 0.6419(3) 1.5800(6) 0.038(2) Uani 0.5 1 d D U P A 1
F9 F 1.2375(10) 0.6601(4) 1.4368(8) 0.063(4) Uani 0.5 1 d D U P A 1
F7' F 1.1383(12) 0.6494(4) 1.5766(8) 0.062(3) Uani 0.5 1 d D U P A 2
F8' F 1.2560(11) 0.6472(4) 1.4664(13) 0.075(4) Uani 0.5 1 d D U P A 2
F9' F 1.1022(14) 0.6893(3) 1.4349(12) 0.065(4) Uani 0.5 1 d D U P A 2
C29 C 0.3515(4) 0.68292(13) 1.1991(4) 0.0243(8) Uani 1 1 d . . . . .
C30 C 0.1793(5) 0.72193(14) 0.7820(4) 0.0266(9) Uani 1 1 d . . . . .
C31 C 0.4442(5) 0.52481(14) 0.6080(4) 0.0300(9) Uani 1 1 d . . . . .
C32 C 0.6525(5) 0.65946(14) 0.5783(4) 0.0299(9) Uani 1 1 d . . . . .
C33 C 0.9115(4) 0.58646(11) 1.0781(3) 0.0153(7) Uani 1 1 d . . . . .
C34 C 0.5745(4) 0.62175(11) 0.9459(3) 0.0162(7) Uani 1 1 d . . . . .
C35 C 0.8456(4) 0.62569(11) 1.0108(3) 0.0155(7) Uani 1 1 d . . . . .
H35 H 0.830518 0.621541 0.928934 0.019 Uiso 1 1 calc R . . . .
C36 C 0.7134(4) 0.64145(11) 1.0206(3) 0.0160(7) Uani 1 1 d . . . . .
H36 H 0.722515 0.640493 1.101945 0.019 Uiso 1 1 calc R . . . .
C37 C 0.8539(4) 0.69676(12) 1.0329(4) 0.0209(8) Uani 1 1 d . . . . .
C38 C 0.8779(5) 0.72272(14) 0.9407(4) 0.0299(9) Uani 1 1 d . . . . .
H38A H 0.869558 0.705813 0.875145 0.045 Uiso 1 1 calc GR . . . .
H38B H 0.967686 0.734387 0.971198 0.045 Uiso 1 1 calc GR . . . .
H38C H 0.811571 0.744415 0.917507 0.045 Uiso 1 1 calc GR . . . .
C39 C 0.8866(5) 0.71870(14) 1.1470(4) 0.0306(10) Uani 1 1 d . . . . .
H39A H 0.839282 0.744544 1.134498 0.046 Uiso 1 1 calc GR . . . .
H39B H 0.982953 0.723464 1.181071 0.046 Uiso 1 1 calc GR . . . .
H39C H 0.858192 0.702020 1.197993 0.046 Uiso 1 1 calc GR . . . .
H6A H 0.765(5) 0.4198(15) 1.417(4) 0.018(12) Uiso 1 1 d . . . . .
H5 H 0.589(5) 0.4582(16) 1.470(4) 0.018(11) Uiso 1 1 d . . . . .
H2 H 0.635(6) 0.5698(18) 1.014(5) 0.034(15) Uiso 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'
H H 0.0000 0.0000 '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'
O O 0.0492 0.0322 '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
C72 O5 H5 115(3) . . ?
C73 O6 H6A 106(4) . . ?
C75 O7 C76 109.0(3) . . ?
C74 O8 C76 109.3(3) . . ?
C41 C40 C65 117.9(4) . . ?
C45 C40 C41 120.9(4) . . ?
C45 C40 C65 121.2(4) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.8(4) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 C64 119.5(4) . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 C64 120.0(3) . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(3) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C45 117.7(3) . . ?
C43 C44 C73 118.9(3) . . ?
C45 C44 C73 123.0(3) . . ?
C40 C45 C44 120.8(4) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C66 120.0(4) . . ?
C51 C46 C47 120.8(4) . . ?
C51 C46 C66 119.2(4) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C49 118.7(3) . . ?
C47 C48 C72 120.2(3) . . ?
C49 C48 C72 121.1(3) . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.5(4) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C67 120.0(4) . . ?
C51 C50 C49 120.4(4) . . ?
C51 C50 C67 119.6(4) . . ?
C46 C51 H51 120.4 . . ?
C50 C51 C46 119.1(4) . . ?
C50 C51 H51 120.4 . . ?
C53 C52 C72 117.6(3) . . ?
C57 C52 C53 118.6(4) . . ?
C57 C52 C72 123.7(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 121.6(3) . . ?
C53 C54 C69 120.3(4) . . ?
C55 C54 C69 117.8(3) . . ?
C54 C55 H55 120.9 . . ?
C56 C55 C54 118.3(4) . . ?
C56 C55 H55 120.9 . . ?
C55 C56 C57 120.7(4) . . ?
C55 C56 C68 120.4(4) . . ?
C57 C56 C68 118.8(4) . . ?
C52 C57 C56 120.8(4) . . ?
C52 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C59 C58 C73 119.9(3) . . ?
C63 C58 C59 118.9(3) . . ?
C63 C58 C73 121.1(3) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.7(4) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 C61 120.6(4) . . ?
C59 C60 C71 121.0(4) . . ?
C61 C60 C71 118.4(4) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 C60 118.5(4) . . ?
C62 C61 H61 120.7 . . ?
C61 C62 C63 120.5(4) . . ?
C61 C62 C70 119.9(4) . . ?
C63 C62 C70 119.5(4) . . ?
C58 C63 C62 120.6(4) . . ?
C58 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
F43 C64 F44 105.7(3) . . ?
F43 C64 F45 107.4(3) . . ?
F43 C64 C42 112.1(3) . . ?
F44 C64 C42 111.9(3) . . ?
F45 C64 F44 106.2(3) . . ?
F45 C64 C42 113.0(3) . . ?
F46 C65 F48 106.8(5) . . ?
F46 C65 C40 111.6(4) . . ?
F47 C65 F46 106.6(4) . . ?
F47 C65 F48 105.9(4) . . ?
F47 C65 C40 113.2(4) . . ?
F48 C65 C40 112.2(4) . . ?
F25 C66 F26 109.5(6) . . ?
F25 C66 F27 104.7(6) . . ?
F25 C66 C46 113.3(4) . . ?
F26 C66 F27 103.4(5) . . ?
F26 C66 C46 112.7(5) . . ?
F27 C66 C46 112.5(4) . . ?
F28 C67 C50 111.9(4) . . ?
F29 C67 F28 107.4(4) . . ?
F29 C67 F30 106.5(4) . . ?
F29 C67 C50 112.7(3) . . ?
F30 C67 F28 106.1(3) . . ?
F30 C67 C50 111.8(4) . . ?
F31 C68 C56 112.0(4) . . ?
F32 C68 F31 107.0(5) . . ?
F32 C68 F33 108.2(4) . . ?
F32 C68 C56 113.7(4) . . ?
F33 C68 F31 104.2(4) . . ?
F33 C68 C56 111.2(4) . . ?
F34 C69 F36 105.7(3) . . ?
F34 C69 C54 113.1(3) . . ?
F35 C69 F34 107.1(3) . . ?
F35 C69 F36 106.5(3) . . ?
F35 C69 C54 113.5(3) . . ?
F36 C69 C54 110.4(3) . . ?
F37 C70 C62 112.3(4) . . ?
F38 C70 F37 106.8(5) . . ?
F38 C70 F39 107.3(4) . . ?
F38 C70 C62 111.5(4) . . ?
F39 C70 F37 105.1(4) . . ?
F39 C70 C62 113.2(4) . . ?
F40 C71 C60 111.7(4) . . ?
F41 C71 F40 103.6(4) . . ?
F41 C71 F42 105.8(5) . . ?
F41 C71 C60 113.4(4) . . ?
F42 C71 F40 108.1(5) . . ?
F42 C71 C60 113.6(4) . . ?
O5 C72 C48 109.5(3) . . ?
O5 C72 C52 108.0(3) . . ?
O5 C72 C74 102.0(3) . . ?
C48 C72 C52 112.2(3) . . ?
C48 C72 C74 114.0(3) . . ?
C52 C72 C74 110.5(3) . . ?
O6 C73 C44 104.0(3) . . ?
O6 C73 C58 110.6(3) . . ?
O6 C73 C75 108.2(3) . . ?
C44 C73 C58 110.2(3) . . ?
C44 C73 C75 111.0(3) . . ?
C58 C73 C75 112.4(3) . . ?
O8 C74 C72 109.7(3) . . ?
O8 C74 H74 109.0 . . ?
O8 C74 C75 102.5(3) . . ?
C72 C74 H74 109.0 . . ?
C75 C74 C72 117.4(3) . . ?
C75 C74 H74 109.0 . . ?
O7 C75 C73 108.6(3) . . ?
O7 C75 C74 101.6(3) . . ?
O7 C75 H75 109.0 . . ?
C73 C75 H75 109.0 . . ?
C74 C75 C73 119.1(3) . . ?
C74 C75 H75 109.0 . . ?
O7 C76 O8 105.7(3) . . ?
O7 C76 C77 108.2(3) . . ?
O7 C76 C78 110.0(3) . . ?
O8 C76 C77 110.2(3) . . ?
O8 C76 C78 109.2(3) . . ?
C77 C76 C78 113.3(3) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C34 O2 H2 109(4) . . ?
C36 O3 C37 107.5(3) . . ?
C35 O4 C37 108.1(3) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 C33 122.9(3) . . ?
C6 C1 C33 118.3(3) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C26 119.5(4) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 C26 119.4(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 C25 119.4(3) . . ?
C6 C5 C25 119.4(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C33 120.4(3) . . ?
C12 C7 C8 118.6(3) . . ?
C12 C7 C33 121.0(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C28 118.6(4) . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 C28 120.1(3) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.2(4) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 C27 118.1(3) . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 C27 120.7(4) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.5(4) . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C34 123.6(3) . . ?
C18 C13 C14 118.7(3) . . ?
C18 C13 C34 117.6(3) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C30 120.3(4) . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 C30 118.8(3) . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C29 120.4(4) . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 C29 118.6(4) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C24 118.1(3) . . ?
C20 C19 C34 119.3(3) . . ?
C24 C19 C34 122.7(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 C31 120.2(4) . . ?
C22 C21 C31 118.9(4) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 C32 119.1(4) . . ?
C24 C23 C32 119.9(4) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
F4 C25 F6 105.6(3) . . ?
F4 C25 C5 112.0(3) . . ?
F5 C25 F4 106.7(3) . . ?
F5 C25 F6 107.4(3) . . ?
F5 C25 C5 113.2(3) . . ?
F6 C25 C5 111.5(3) . . ?
F1 C26 F2 103.9(4) . . ?
F1 C26 C3 112.4(4) . . ?
F2 C26 C3 112.8(4) . . ?
F3 C26 F1 107.3(4) . . ?
F3 C26 F2 106.1(4) . . ?
F3 C26 C3 113.8(3) . . ?
F10 C27 F12 105.5(3) . . ?
F10 C27 C11 113.3(3) . . ?
F11 C27 F10 106.9(4) . . ?
F11 C27 F12 105.9(3) . . ?
F11 C27 C11 113.0(3) . . ?
F12 C27 C11 111.8(3) . . ?
F7 C28 C9 109.9(7) . . ?
F7 C28 F9 103.7(9) . . ?
F8 C28 C9 115.2(5) . . ?
F8 C28 F7 109.3(8) . . ?
F8 C28 F9 104.7(7) . . ?
F9 C28 C9 113.4(5) . . ?
F7' C28 C9 111.3(7) . . ?
F7' C28 F8' 109.9(9) . . ?
F8' C28 C9 110.6(7) . . ?
F9' C28 C9 114.8(7) . . ?
F9' C28 F7' 107.3(9) . . ?
F9' C28 F8' 102.5(9) . . ?
F13 C29 C17 112.3(3) . . ?
F14 C29 F13 106.8(4) . . ?
F14 C29 C17 113.2(4) . . ?
F15 C29 F13 106.2(4) . . ?
F15 C29 F14 105.9(4) . . ?
F15 C29 C17 111.9(4) . . ?
F16 C30 F17 106.7(4) . . ?
F16 C30 F18 106.6(4) . . ?
F16 C30 C15 113.0(3) . . ?
F17 C30 C15 111.8(4) . . ?
F18 C30 F17 106.5(4) . . ?
F18 C30 C15 111.9(4) . . ?
F19 C31 F20 106.8(4) . . ?
F19 C31 F21 107.1(4) . . ?
F19 C31 C21 113.2(3) . . ?
F20 C31 F21 105.1(4) . . ?
F20 C31 C21 112.6(4) . . ?
F21 C31 C21 111.4(4) . . ?
F22 C32 F23 103.4(4) . . ?
F22 C32 C23 111.7(4) . . ?
F23 C32 C23 112.5(3) . . ?
F24 C32 F22 105.8(4) . . ?
F24 C32 F23 109.6(5) . . ?
F24 C32 C23 113.2(4) . . ?
O1 C33 C1 107.6(3) . . ?
O1 C33 C7 109.9(3) . . ?
O1 C33 C35 102.8(3) . . ?
C1 C33 C35 110.1(3) . . ?
C7 C33 C1 113.4(3) . . ?
C7 C33 C35 112.4(3) . . ?
O2 C34 C13 105.0(3) . . ?
O2 C34 C19 109.7(3) . . ?
O2 C34 C36 106.9(3) . . ?
C13 C34 C19 114.0(3) . . ?
C13 C34 C36 107.3(3) . . ?
C19 C34 C36 113.4(3) . . ?
O4 C35 C33 109.6(3) . . ?
O4 C35 H35 108.6 . . ?
O4 C35 C36 102.5(3) . . ?
C33 C35 H35 108.6 . . ?
C36 C35 C33 118.5(3) . . ?
C36 C35 H35 108.6 . . ?
O3 C36 C34 109.4(3) . . ?
O3 C36 C35 100.8(3) . . ?
O3 C36 H36 108.7 . . ?
C34 C36 H36 108.7 . . ?
C35 C36 C34 120.0(3) . . ?
C35 C36 H36 108.7 . . ?
O3 C37 O4 105.5(3) . . ?
O3 C37 C38 107.5(3) . . ?
O3 C37 C39 111.4(3) . . ?
O4 C37 C38 109.9(3) . . ?
O4 C37 C39 108.5(3) . . ?
C39 C37 C38 113.7(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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
F1 C26 1.318(6) . ?
F2 C26 1.323(5) . ?
F3 C26 1.308(5) . ?
F4 C25 1.336(5) . ?
F5 C25 1.325(5) . ?
F6 C25 1.339(5) . ?
F10 C27 1.342(5) . ?
F11 C27 1.335(5) . ?
F12 C27 1.345(5) . ?
F13 C29 1.338(5) . ?
F14 C29 1.337(5) . ?
F15 C29 1.327(5) . ?
F16 C30 1.330(5) . ?
F17 C30 1.341(5) . ?
F18 C30 1.331(6) . ?
F19 C31 1.322(6) . ?
F20 C31 1.326(6) . ?
F21 C31 1.348(5) . ?
F22 C32 1.341(6) . ?
F23 C32 1.347(6) . ?
F24 C32 1.307(6) . ?
F25 C66 1.290(8) . ?
F26 C66 1.310(8) . ?
F27 C66 1.322(6) . ?
F28 C67 1.340(5) . ?
F29 C67 1.329(6) . ?
F30 C67 1.338(5) . ?
F31 C68 1.334(6) . ?
F32 C68 1.300(5) . ?
F33 C68 1.331(5) . ?
F34 C69 1.345(5) . ?
F35 C69 1.335(5) . ?
F36 C69 1.351(5) . ?
F37 C70 1.337(6) . ?
F38 C70 1.318(6) . ?
F39 C70 1.325(5) . ?
F40 C71 1.338(7) . ?
F41 C71 1.323(6) . ?
F42 C71 1.328(6) . ?
F43 C64 1.335(5) . ?
F44 C64 1.348(5) . ?
F45 C64 1.338(5) . ?
F46 C65 1.332(6) . ?
F47 C65 1.327(6) . ?
F48 C65 1.336(7) . ?
O5 C72 1.441(4) . ?
O5 H5 0.85(5) . ?
O6 C73 1.423(4) . ?
O6 H6A 0.80(5) . ?
O7 C75 1.424(4) . ?
O7 C76 1.427(5) . ?
O8 C74 1.422(4) . ?
O8 C76 1.438(4) . ?
C40 C41 1.391(6) . ?
C40 C45 1.386(6) . ?
C40 C65 1.497(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(6) . ?
C42 C43 1.384(5) . ?
C42 C64 1.500(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.398(5) . ?
C44 C45 1.401(5) . ?
C44 C73 1.530(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.391(6) . ?
C46 C51 1.387(7) . ?
C46 C66 1.498(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.389(5) . ?
C48 C49 1.395(5) . ?
C48 C72 1.536(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.398(5) . ?
C50 C51 1.381(6) . ?
C50 C67 1.500(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.404(5) . ?
C52 C57 1.385(5) . ?
C52 C72 1.542(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.380(5) . ?
C54 C55 1.391(6) . ?
C54 C69 1.502(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.385(6) . ?
C56 C57 1.396(6) . ?
C56 C68 1.507(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.390(5) . ?
C58 C63 1.387(5) . ?
C58 C73 1.540(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.387(6) . ?
C60 C61 1.400(6) . ?
C60 C71 1.488(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.390(6) . ?
C62 C63 1.400(5) . ?
C62 C70 1.496(6) . ?
C63 H63 0.9300 . ?
C72 C74 1.550(5) . ?
C73 C75 1.548(5) . ?
C74 H74 0.9800 . ?
C74 C75 1.542(5) . ?
C75 H75 0.9800 . ?
C76 C77 1.516(6) . ?
C76 C78 1.516(5) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
O1 C33 1.445(4) . ?
O2 C34 1.432(4) . ?
O2 H2 0.86(6) . ?
O3 C36 1.423(4) . ?
O3 C37 1.426(5) . ?
O4 C35 1.419(4) . ?
O4 C37 1.451(4) . ?
C1 C2 1.394(5) . ?
C1 C6 1.399(5) . ?
C1 C33 1.536(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.392(6) . ?
C3 C4 1.390(5) . ?
C3 C26 1.497(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(5) . ?
C5 C6 1.388(5) . ?
C5 C25 1.504(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(5) . ?
C7 C12 1.392(5) . ?
C7 C33 1.527(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(5) . ?
C9 C10 1.384(6) . ?
C9 C28 1.504(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(6) . ?
C11 C12 1.391(5) . ?
C11 C27 1.500(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(5) . ?
C13 C18 1.393(5) . ?
C13 C34 1.527(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(5) . ?
C15 C16 1.384(6) . ?
C15 C30 1.502(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(6) . ?
C17 C18 1.384(6) . ?
C17 C29 1.502(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.394(5) . ?
C19 C24 1.402(5) . ?
C19 C34 1.533(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(5) . ?
C21 C22 1.390(6) . ?
C21 C31 1.500(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(6) . ?
C23 C24 1.392(5) . ?
C23 C32 1.497(6) . ?
C24 H24 0.9300 . ?
C28 F7 1.330(9) . ?
C28 F8 1.321(7) . ?
C28 F9 1.339(8) . ?
C28 F7' 1.313(9) . ?
C28 F8' 1.323(10) . ?
C28 F9' 1.303(9) . ?
C33 C35 1.544(5) . ?
C34 C36 1.557(5) . ?
C35 H35 0.9800 . ?
C35 C36 1.530(5) . ?
C36 H36 0.9800 . ?
C37 C38 1.515(6) . ?
C37 C39 1.511(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
