#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:20:35 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/94/1569499.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_1569499
loop_
_publ_author_name
'Guo, Shen-Yi'
'Zhang, Zhuo-Ang'
'Tong, Shuo'
'Guo, Qing-Hui'
'Hua, Ruimao'
'Wang, Mei-Xiang'
_publ_section_title
;
 Tetrahomo corona[4]arene-based spirophanes: synthesis, structure, and
 properties.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              8393
_journal_page_last               8400
_journal_paper_doi               10.1039/d3sc02417b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C64 H44 F8 N8 O10 S2, 1.5(C4 H8 O)'
_chemical_formula_sum            'C70 H56 F8 N8 O11.5 S2'
_chemical_formula_weight         1409.34
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                101.208(2)
_cell_angle_beta                 104.314(2)
_cell_angle_gamma                101.040(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9270(2)
_cell_length_b                   13.6209(3)
_cell_length_c                   14.7225(3)
_cell_measurement_reflns_used    34586
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.6620
_cell_measurement_theta_min      3.1800
_cell_volume                     1646.58(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  24.00   0.50    0.05    --  -48.14  38.00  90.00  130
  2  ω    -64.00  24.00   0.50    0.05    --  -48.14  62.00 -34.00  176
  3  ω    -71.00 -32.00   0.50    0.17    -- -104.00  62.00 -34.00   78
  4  ω    -61.00 -32.00   0.50    0.17    -- -104.00  57.00 -60.00   58
  5  ω    -41.00  24.00   0.50    0.05    --  -48.14  38.00-150.00  130
  6  ω    -23.00  27.00   0.50    0.05    --    8.00  97.00-177.14  100
  7  ω     -2.00  30.50   0.50    0.05    --   28.00  95.00-107.44   65
  8  ω     16.00  42.00   0.50    0.05    --   44.00  91.00-129.08   52
  9  ω    -13.00  17.50   0.50    0.05    --   20.00 101.00 -63.17   61
 10  ω    -22.00  13.50   0.50    0.05    --   12.00 102.00  58.17   71
 11  ω     27.00 120.00   0.50    0.05    --   48.14  77.00   0.00  186
 12  ω     40.00 131.00   0.50    0.05    --   60.00  74.00 -63.25  182
 13  ω     35.00 128.00   0.50    0.05    --   56.00  75.00 -97.73  186
 14  ω     36.00 128.00   0.50    0.05    --   56.00  74.00 -73.65  184
 15  ω     47.00  77.00   0.50    0.05    --   68.00  76.00   5.00   60
 16  ω     36.00 128.00   0.50    0.05    --   56.00  72.00  21.18  184
 17  ω     33.00 120.00   0.50    0.05    --   48.14  62.00 -34.00  174
 18  ω     34.00 128.00   0.50    0.05    --   56.00  77.00  40.91  188
 19  ω     36.00 128.00   0.50    0.05    --   56.00  74.00 120.23  184
 20  ω     40.00 131.00   0.50    0.05    --   60.00  72.00 148.80  182
 21  ω     91.00 178.00   0.50    0.17    --  106.93  62.00 -34.00  174
 22  ω     35.00  68.00   0.50    0.17    --  106.93 -57.00 -30.00   66
 23  ω     35.00  75.00   0.50    0.17    --  106.93 -62.00-171.00   80
 24  ω    -23.00  64.00   0.50    0.05    --   48.14 -62.00-171.00  174
 25  ω     36.00  97.00   0.50    0.17    --  106.93 -77.00  60.00  122
 26  ω     35.00 106.00   0.50    0.17    --  106.93 -99.00  60.00  142
 27  ω     36.00 103.00   0.50    0.17    --  106.93 -99.00   0.00  134
 28  ω     43.00  75.00   0.50    0.17    --  106.93-125.00 -60.00   64
 29  ω     35.00  91.00   0.50    0.17    --  106.93 -99.00-180.00  112
 30  ω     50.00 109.00   0.50    0.17    --  106.93-125.00   0.00  118
 31  ω     43.00 108.00   0.50    0.17    --  106.93-109.00 178.17  130
 32  ω    -72.00 -36.00   0.50    0.17    -- -104.00 147.00 165.73   72
 33  ω   -128.00 -80.00   0.50    0.17    -- -104.00 147.00 165.73   96
 34  ω   -102.00 -32.00   0.50    0.17    -- -104.00 125.00  90.00  140
 35  ω    -94.00 -63.00   0.50    0.17    -- -104.00 142.00 -16.55   62
 36  ω   -124.00 -98.00   0.50    0.17    -- -104.00 142.00 -16.55   52
 37  ω   -108.00 -68.00   0.50    0.17    -- -104.00 111.00 -85.48   80
 38  ω   -165.00 -82.00   0.50    0.17    -- -104.00 -80.00 -70.46  166
 39  ω   -175.00 -81.00   0.50    0.17    -- -104.00 -79.00 -36.49  188
 40  ω    -97.00 -62.00   0.50    0.17    --  -84.00 -77.00 -92.59   70
 41  ω    -76.00 -50.00   0.50    0.05    --  -72.00 -77.00-170.04   52
 42  ω   -139.00 -70.00   0.50    0.17    --  -92.00 -77.00 -14.65  138
 43  ω    -76.00 -50.00   0.50    0.05    --  -72.00 -77.00 -24.89   52
 44  ω   -127.00 -35.00   0.50    0.05    --  -56.00 -76.00 -62.20  184
 45  ω    -79.00 -53.00   0.50    0.05    --  -72.00 -75.00 -51.76   52
 46  ω   -114.00 -68.00   0.50    0.17    --  -88.00 -75.00  24.80   92
 47  ω    -76.00 -50.00   0.50    0.05    --  -72.00 -77.00  88.45   52
 48  ω   -123.00 -30.00   0.50    0.05    --  -52.00 -77.00 151.86  186
 49  ω   -123.00 -31.00   0.50    0.05    --  -52.00 -76.00  92.99  184
 50  ω    -89.00 -63.00   0.50    0.17    --  -84.00 -75.00  27.10   52
 51  ω   -126.00-100.00   0.50    0.05    --  -76.00 -74.00 135.77   52
 52  ω    -81.00 -55.00   0.50    0.05    --  -76.00 -74.00 135.77   52
 53  ω   -149.00-111.00   0.50    0.17    --  -88.00 -74.00   0.35   76
 54  ω    -95.00 -68.00   0.50    0.17    --  -88.00 -74.00   0.35   54
 55  ω    -94.00 -68.00   0.50    0.17    --  -88.00 -75.00 -48.92   52
 56  ω    -81.00 -55.00   0.50    0.05    --  -76.00 -74.00-138.21   52
 57  ω    -90.00 -63.00   0.50    0.17    --  -84.00 -74.00-117.91   54
 58  ω   -142.00-116.00   0.50    0.17    --  -84.00 -74.00-117.91   52
 59  ω    -70.00 -44.00   0.50    0.05    --  -64.00 -73.00-147.45   52
 60  ω    -88.00 -63.00   0.50    0.17    --  -84.00 -74.00 -66.31   50
 61  ω    -85.00 -60.00   0.50    0.17    --  -80.00 -73.00 -86.67   50
 62  ω   -100.00 -64.00   0.50    0.17    --  -84.00 -73.00 -18.22   72
 63  ω    -90.00 -64.00   0.50    0.17    --  -84.00 -73.00  55.55   52
 64  ω   -159.00-114.00   0.50    0.17    --  -88.00 -73.00  44.20   90
 65  ω   -106.00 -68.00   0.50    0.17    --  -88.00 -73.00  44.20   76
 66  ω    -84.00 -59.00   0.50    0.17    --  -80.00 -74.00 122.19   50
 67  ω    -93.00 -68.00   0.50    0.17    --  -88.00 -72.00  98.50   50
 68  ω   -123.00 -68.00   0.50    0.17    --  -88.00 -73.00 177.91  110
 69  ω    -93.00 -64.00   0.50    0.17    --  -84.00 -72.00 159.04   58
 70  ω   -160.00-126.00   0.50    0.17    --  -88.00 -72.00  98.50   68
 71  ω   -151.00-125.00   0.50    0.17    --  -80.00 -74.00 122.19   52
 72  ω   -131.00 -40.00   0.50    0.05    --  -60.00 -73.00 163.36  182
 73  ω    -93.00 -64.00   0.50    0.17    --  -84.00 -72.00  77.67   58
 74  ω    -75.00 -49.00   0.50    0.05    --  -68.00 -70.00  45.24   52
 75  ω    -76.00 -49.00   0.50    0.05    --  -68.00 -70.00 136.58   54
 76  ω    -79.00 -49.00   0.50    0.05    --  -68.00 -70.00  21.66   60
 77  ω   -165.00 -86.00   0.50    0.17    -- -104.00 -69.00  55.37  158
 78  ω   -156.00 -85.00   0.50    0.17    -- -104.00 -69.00 -63.40  142
 79  ω   -120.00 -78.00   0.50    0.17    --  -96.00 -67.00-128.96   84
 80  ω   -172.00 -85.00   0.50    0.17    -- -104.00 -70.00-112.44  174
 81  ω   -168.00 -85.00   0.50    0.17    -- -104.00 -70.00-150.60  166
 82  ω    -96.00 -70.00   0.50    0.17    --  -88.00 -67.00-146.09   52
 83  ω    -94.00 -66.00   0.50    0.17    --  -84.00 -67.00-173.39   56
 84  ω   -163.00-125.00   0.50    0.17    --  -96.00 -67.00-128.96   76
 85  ω   -175.00 -88.00   0.50    0.17    -- -104.00 -62.00-171.00  174
 86  ω   -156.00 -71.00   0.50    0.17    --  -88.00 -65.00 -52.52  170
 87  ω   -120.00 -32.00   0.50    0.05    --  -48.14 -62.00-171.00  176
 88  ω   -168.00 -81.00   0.50    0.17    --  -96.00 -65.00  10.00  174
 89  ω   -133.00-107.00   0.50    0.17    --  -96.00 -67.00 123.52   52
 90  ω   -106.00 -78.00   0.50    0.17    --  -96.00 -67.00 123.52   56
 91  ω   -102.00 -77.00   0.50    0.17    --  -92.00 -61.00 126.28   50
 92  ω    -93.00 -67.00   0.50    0.17    --  -80.00 -58.00 160.43   52
 93  ω   -158.00 -79.00   0.50    0.17    --  -92.00 -61.00 102.62  158
 94  ω   -142.00 -87.00   0.50    0.17    -- -100.00 -57.00  75.84  110
 95  ω   -152.00-111.00   0.50    0.17    --  -92.00 -61.00 126.28   82
 96  ω   -170.00 -80.00   0.50    0.17    -- -100.00 -81.00 169.97  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1393431000
_diffrn_orient_matrix_UB_12      0.0712360000
_diffrn_orient_matrix_UB_13      -0.0186038000
_diffrn_orient_matrix_UB_21      0.0055825000
_diffrn_orient_matrix_UB_22      -0.0898247000
_diffrn_orient_matrix_UB_23      -0.0798048000
_diffrn_orient_matrix_UB_31      -0.1201036000
_diffrn_orient_matrix_UB_32      0.0324547000
_diffrn_orient_matrix_UB_33      -0.0758489000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58642
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.402
_diffrn_reflns_theta_min         3.203
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 5002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         12534
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1706P)²+0.0093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.830
_reflns_number_gt                11713
_reflns_number_total             12534
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02417b2.cif
_cod_data_source_block           25aa_auto
_cod_depositor_comments
'Adding full bibliography for 1569486--1569506.cif.'
_cod_original_formula_sum        'C70 H56 F8 N8 O11.50 S2'
_cod_database_code               1569499
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O F N S'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O1(0.5) C5(0.5) H5A(0.5) H5B(0.5) C28(0.5) H28A(0.5) H28B(0.5)
 C14(0.5) H14A(0.5) H14B(0.5) C19(0.5) H19A(0.5) H19B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C73(H73A,H73B), C62(H62A,H62B), C82(H82A,H82B), C13(H13A,
 H13B), C59(H59A,H59B), C35(H35A,H35B), C6(H6A,H6B), C40(H40A,H40B), C56(H56A,
 H56B), C27(H27A,H27B), C97(H97A,H97B), C49(H49A,H49B), C95(H95A,H95B),
 C96(H96A,H96B), C94(H94A,H94B), C5(H5A,H5B), C28(H28A,H28B), C14(H14A,H14B),
 C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C3(H3), C9(H9), C8(H8), C22(H22), C45(H45), C25(H25), C30(H30),
 C10(H10), C11(H11), C24(H24), C23(H23), C63(H63), C69(H69), C65(H65), C66(H66),
  C64(H64), C72(H72), C70(H70), C71(H71)
;
_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 2.399
_oxdiff_exptl_absorpt_empirical_full_min 0.514
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S74 S 0.63688(11) 0.45447(8) 0.20540(7) 0.0468(2) Uani 1 1 d . . . . .
S39 S -0.02694(11) 0.23804(8) 0.44849(7) 0.0469(2) Uani 1 1 d . . . . .
F84 F -0.1300(3) 0.0742(2) 0.1375(2) 0.0639(7) Uani 1 1 d . . . . .
F90 F 0.5594(3) 0.9009(2) 0.96872(19) 0.0565(6) Uani 1 1 d . . . . .
O19 O 1.0326(4) 0.7974(3) 0.9788(3) 0.0582(8) Uani 1 1 d . . . . .
F89 F 0.7674(3) 0.7932(2) 1.0286(2) 0.0623(7) Uani 1 1 d . . . . .
F92 F 0.8779(3) 1.0265(2) 0.7821(2) 0.0576(6) Uani 1 1 d . . . . .
F85 F 0.4143(3) 0.1027(2) 0.0309(2) 0.0644(7) Uani 1 1 d . . . . .
O61 O 0.0282(3) 0.3932(2) 0.2086(2) 0.0478(6) Uani 1 1 d . . . . .
O55 O 0.3599(4) -0.0139(2) 0.1669(3) 0.0612(9) Uani 1 1 d . . . . .
F91 F 1.0937(3) 0.9320(2) 0.8505(2) 0.0546(6) Uani 1 1 d . . . . .
O60 O 0.5024(3) 0.2071(2) 0.3502(2) 0.0485(6) Uani 1 1 d . . . . .
F86 F 0.2083(4) 0.2087(3) -0.0355(2) 0.0711(8) Uani 1 1 d . . . . .
O5 O 0.4689(4) 0.7945(2) 0.6557(2) 0.0493(6) Uani 1 1 d . . . . .
O28 O 0.9612(4) 0.6145(3) 0.7769(2) 0.0519(7) Uani 1 1 d . . . . .
O81 O 0.9670(4) 0.7552(2) 0.5522(2) 0.0497(7) Uani 1 1 d . . . . .
F83 F 0.0823(3) -0.0203(2) 0.2109(3) 0.0682(8) Uani 1 1 d . . . . .
N37 N 0.2436(4) 0.5080(3) 0.6084(2) 0.0465(7) Uani 1 1 d . . . . .
O14 O 0.6056(3) 1.0188(2) 0.8321(3) 0.0536(7) Uani 1 1 d . . . . .
N77 N 0.8358(5) 0.5825(3) 0.4822(2) 0.0480(8) Uani 1 1 d . . . . .
N31 N 0.1503(4) 0.4340(3) 0.5301(2) 0.0470(7) Uani 1 1 d . . . . .
O34 O 0.3668(4) 0.5518(2) 0.7734(2) 0.0478(6) Uani 1 1 d . . . . .
C42 C 0.2981(5) 0.3715(3) 0.2272(3) 0.0428(8) Uani 1 1 d . . . . .
H42 H 0.316919 0.415984 0.186641 0.051 Uiso 1 1 calc R U . . .
N38 N 0.2149(5) 0.3905(3) 0.7075(3) 0.0509(8) Uani 1 1 d . . . . .
C20 C 1.1720(5) 0.7875(4) 0.9472(4) 0.0535(10) Uani 1 1 d . . . . .
H20A H 1.260164 0.850495 0.979519 0.064 Uiso 1 1 calc R U . . .
H20B H 1.146067 0.778830 0.876241 0.064 Uiso 1 1 calc R U . . .
C18 C 0.9367(5) 0.8548(3) 0.9403(3) 0.0477(9) Uani 1 1 d . . . . .
N32 N 0.1237(5) 0.3188(3) 0.6313(3) 0.0509(8) Uani 1 1 d . . . . .
N80 N 0.7939(5) 0.6379(3) 0.3106(3) 0.0540(9) Uani 1 1 d . . . . .
N76 N 0.7556(5) 0.5096(3) 0.3990(3) 0.0473(7) Uani 1 1 d . . . . .
C88 C 0.7963(5) 0.8513(3) 0.9674(3) 0.0483(9) Uani 1 1 d . . . . .
C41 C 0.1542(5) 0.3559(3) 0.2489(3) 0.0415(8) Uani 1 1 d . . . . .
N79 N 0.8729(5) 0.7081(3) 0.3917(3) 0.0548(9) Uani 1 1 d . . . . .
O50 O -0.0616(4) 0.2034(3) 0.0073(3) 0.0637(9) Uani 1 1 d . . . . .
C2 C 0.8458(5) 0.7122(3) 0.6776(3) 0.0443(8) Uani 1 1 d . . . . .
C3 C 0.7243(5) 0.7591(3) 0.6463(3) 0.0453(8) Uani 1 1 d . . . . .
H3 H 0.733945 0.801623 0.602970 0.054 Uiso 1 1 calc R U . . .
C87 C 0.6893(5) 0.9053(3) 0.9351(3) 0.0472(9) Uani 1 1 d . . . . .
O93 O 0.5116(6) 0.6805(4) 0.4147(3) 0.0886(13) Uani 1 1 d . . . . .
C33 C 0.0971(4) 0.3423(3) 0.5443(3) 0.0422(8) Uani 1 1 d . . . . .
C43 C 0.4157(4) 0.3235(3) 0.2636(3) 0.0400(8) Uani 1 1 d . . . . .
C29 C 0.5672(5) 0.6765(3) 0.7354(3) 0.0427(8) Uani 1 1 d . . . . .
C21 C 1.2213(5) 0.6951(4) 0.9730(3) 0.0517(10) Uani 1 1 d . . . . .
C17 C 0.9600(5) 0.9183(3) 0.8793(3) 0.0457(9) Uani 1 1 d . . . . .
C4 C 0.5883(5) 0.7447(3) 0.6777(3) 0.0431(8) Uani 1 1 d . . . . .
C1 C 0.8295(5) 0.6506(3) 0.7413(3) 0.0450(8) Uani 1 1 d . . . . .
C16 C 0.8480(5) 0.9701(3) 0.8437(3) 0.0468(9) Uani 1 1 d . . . . .
C44 C 0.3859(4) 0.2580(3) 0.3227(3) 0.0405(8) Uani 1 1 d . . . . .
C73 C 0.5714(5) 0.3364(3) 0.2374(3) 0.0451(8) Uani 1 1 d . . . . .
H73A H 0.559212 0.277679 0.182289 0.054 Uiso 1 1 calc R U . . .
H73B H 0.656237 0.331977 0.293149 0.054 Uiso 1 1 calc R U . . .
C62 C 0.0362(5) 0.4297(4) 0.1230(3) 0.0526(9) Uani 1 1 d . . . . .
H62A H 0.096152 0.390733 0.087633 0.063 Uiso 1 1 calc R U . . .
H62B H 0.093569 0.503855 0.142784 0.063 Uiso 1 1 calc R U . . .
C82 C 0.9945(5) 0.7287(4) 0.6452(3) 0.0497(9) Uani 1 1 d . . . . .
H82A H 1.079253 0.784980 0.694739 0.060 Uiso 1 1 calc R U . . .
H82B H 1.032792 0.664872 0.639957 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1898(6) 1.0249(5) 0.5354(5) 0.0687(14) Uani 1 1 d . . . . .
H9 H 0.133235 1.037406 0.476826 0.082 Uiso 1 1 calc R U . . .
C13 C 0.4348(5) 0.9672(4) 0.8020(3) 0.0496(9) Uani 1 1 d . . . . .
H13A H 0.386154 0.993868 0.852082 0.060 Uiso 1 1 calc R U . . .
H13B H 0.420477 0.891883 0.794681 0.060 Uiso 1 1 calc R U . . .
C54 C 0.2591(5) 0.0400(3) 0.1270(4) 0.0546(11) Uani 1 1 d . . . . .
C46 C 0.1304(4) 0.2978(3) 0.3161(3) 0.0399(8) Uani 1 1 d . . . . .
C67 C 0.0054(5) 0.0874(4) 0.1116(3) 0.0537(11) Uani 1 1 d . . . . .
C75 C 0.7362(5) 0.5399(3) 0.3184(3) 0.0433(8) Uani 1 1 d . . . . .
C57 C 0.6060(5) 0.0144(3) 0.2922(4) 0.0579(11) Uani 1 1 d . . . . .
C59 C 0.4579(5) 0.1182(4) 0.3855(3) 0.0523(9) Uani 1 1 d . . . . .
H59A H 0.349076 0.077007 0.346155 0.063 Uiso 1 1 calc R U . . .
H59B H 0.457553 0.140305 0.453616 0.063 Uiso 1 1 calc R U . . .
C68 C 0.1158(5) 0.0360(3) 0.1497(4) 0.0546(10) Uani 1 1 d . . . . .
C8 C 0.2960(6) 0.9620(4) 0.5336(4) 0.0593(11) Uani 1 1 d . . . . .
H8 H 0.311863 0.931884 0.473949 0.071 Uiso 1 1 calc R U . . .
C22 C 1.3677(6) 0.7099(5) 1.0436(4) 0.0626(12) Uani 1 1 d . . . . .
H22 H 1.430800 0.778080 1.076189 0.075 Uiso 1 1 calc R U . . .
C15 C 0.7096(5) 0.9647(3) 0.8693(3) 0.0457(8) Uani 1 1 d . . . . .
C78 C 0.8875(5) 0.6773(3) 0.4744(3) 0.0445(8) Uani 1 1 d . . . . .
C26 C 1.1293(6) 0.5944(4) 0.9270(3) 0.0510(9) Uani 1 1 d . . . . .
C35 C 0.4194(5) 0.6578(3) 0.7677(3) 0.0482(9) Uani 1 1 d . . . . .
H35A H 0.440677 0.705102 0.832279 0.058 Uiso 1 1 calc R U . . .
H35B H 0.332194 0.674385 0.721844 0.058 Uiso 1 1 calc R U . . .
C45 C 0.2478(5) 0.2491(3) 0.3515(3) 0.0437(8) Uani 1 1 d . . . . .
H45 H 0.233176 0.208979 0.396143 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5021(5) 0.8808(3) 0.6141(3) 0.0492(9) Uani 1 1 d . . . . .
H6A H 0.497143 0.855273 0.545406 0.059 Uiso 1 1 calc R U . . .
H6B H 0.610900 0.924919 0.649459 0.059 Uiso 1 1 calc R U . . .
C58 C 0.5769(5) 0.0532(4) 0.3791(4) 0.0570(11) Uani 1 1 d . . . . .
C40 C -0.0221(4) 0.2907(3) 0.3446(3) 0.0445(8) Uani 1 1 d . . . . .
H40A H -0.112070 0.247207 0.288362 0.053 Uiso 1 1 calc R U . . .
H40B H -0.040052 0.360824 0.358709 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2736(5) 0.4828(3) 0.6921(3) 0.0424(8) Uani 1 1 d . . . . .
C48 C -0.2334(6) 0.3177(5) 0.0162(3) 0.0598(12) Uani 1 1 d . . . . .
C7 C 0.3798(5) 0.9433(3) 0.6208(3) 0.0496(9) Uani 1 1 d . . . . .
C53 C 0.2825(5) 0.0974(4) 0.0613(3) 0.0534(11) Uani 1 1 d . . . . .
C56 C 0.5307(5) 0.0370(4) 0.1992(4) 0.0564(11) Uani 1 1 d . . . . .
H56A H 0.546412 0.112566 0.208219 0.068 Uiso 1 1 calc R U . . .
H56B H 0.581013 0.011308 0.149581 0.068 Uiso 1 1 calc R U . . .
C47 C -0.1291(6) 0.4156(4) 0.0578(3) 0.0551(11) Uani 1 1 d . . . . .
C25 C 1.1861(7) 0.5109(4) 0.9495(4) 0.0592(11) Uani 1 1 d . . . . .
H25 H 1.125627 0.442173 0.916597 0.071 Uiso 1 1 calc R U . . .
C30 C 0.6891(5) 0.6291(3) 0.7664(3) 0.0452(8) Uani 1 1 d . . . . .
H30 H 0.675729 0.581552 0.804948 0.054 Uiso 1 1 calc R U . . .
C10 C 0.1670(7) 1.0684(5) 0.6207(6) 0.0756(17) Uani 1 1 d . . . . .
H10 H 0.096167 1.112325 0.621370 0.091 Uiso 1 1 calc R U . . .
C12 C 0.3530(5) 0.9868(3) 0.7066(3) 0.0485(9) Uani 1 1 d . . . . .
C11 C 0.2464(6) 1.0491(4) 0.7069(4) 0.0602(11) Uani 1 1 d . . . . .
H11 H 0.227855 1.078538 0.765821 0.072 Uiso 1 1 calc R U . . .
C24 C 1.3308(7) 0.5279(5) 1.0198(4) 0.0655(13) Uani 1 1 d . . . . .
H24 H 1.367460 0.470659 1.035849 0.079 Uiso 1 1 calc R U . . .
C52 C 0.1755(6) 0.1518(4) 0.0251(3) 0.0566(11) Uani 1 1 d . . . . .
C51 C 0.0328(5) 0.1484(4) 0.0492(3) 0.0525(10) Uani 1 1 d . . . . .
C23 C 1.4208(7) 0.6259(6) 1.0662(4) 0.0734(16) Uani 1 1 d . . . . .
H23 H 1.519991 0.636696 1.113956 0.088 Uiso 1 1 calc R U . . .
C63 C -0.1773(7) 0.5017(5) 0.0351(5) 0.0711(15) Uani 1 1 d . . . . .
H63 H -0.105688 0.568108 0.063778 0.085 Uiso 1 1 calc R U . . .
C69 C 0.7156(6) -0.0474(4) 0.2922(6) 0.082(2) Uani 1 1 d . . . . .
H69 H 0.736093 -0.074636 0.233289 0.098 Uiso 1 1 calc R U . . .
C27 C 0.9623(6) 0.5728(4) 0.8599(4) 0.0572(10) Uani 1 1 d . . . . .
H27A H 0.915543 0.497115 0.837572 0.069 Uiso 1 1 calc R U . . .
H27B H 0.895237 0.603581 0.895763 0.069 Uiso 1 1 calc R U . . .
C65 C -0.4266(8) 0.3960(8) -0.0706(4) 0.086(2) Uani 1 1 d . . . . .
H65 H -0.527394 0.388792 -0.115435 0.103 Uiso 1 1 calc R U . . .
C97 C 0.4027(8) 0.6045(5) 0.4323(4) 0.0746(15) Uani 1 1 d . . . . .
H97A H 0.438304 0.601987 0.500881 0.089 Uiso 1 1 calc R U . . .
H97B H 0.394159 0.536067 0.390592 0.089 Uiso 1 1 calc R U . . .
C66 C -0.3832(7) 0.3087(6) -0.0490(4) 0.0758(17) Uani 1 1 d . . . . .
H66 H -0.455043 0.242489 -0.078519 0.091 Uiso 1 1 calc R U . . .
C64 C -0.3240(9) 0.4942(8) -0.0270(6) 0.091(3) Uani 1 1 d . . . . .
H64 H -0.354772 0.554238 -0.040056 0.109 Uiso 1 1 calc R U . . .
C72 C 0.6557(6) 0.0304(5) 0.4634(5) 0.0751(16) Uani 1 1 d . . . . .
H72 H 0.637077 0.057231 0.523078 0.090 Uiso 1 1 calc R U . . .
C70 C 0.7936(7) -0.0689(5) 0.3761(8) 0.093(3) Uani 1 1 d . . . . .
H70 H 0.868930 -0.109501 0.375035 0.111 Uiso 1 1 calc R U . . .
C49 C -0.1940(5) 0.2235(4) 0.0430(4) 0.0561(11) Uani 1 1 d . . . . .
H49A H -0.163631 0.234507 0.114273 0.067 Uiso 1 1 calc R U . . .
H49B H -0.288116 0.163516 0.013785 0.067 Uiso 1 1 calc R U . . .
C71 C 0.7633(7) -0.0326(6) 0.4599(8) 0.103(3) Uani 1 1 d . . . . .
H71 H 0.815015 -0.049651 0.517175 0.123 Uiso 1 1 calc R U . . .
C95 C 0.2504(12) 0.6903(8) 0.3377(8) 0.118(3) Uani 1 1 d . . . . .
H95A H 0.225719 0.757495 0.358135 0.141 Uiso 1 1 calc R U . . .
H95B H 0.173523 0.651482 0.273965 0.141 Uiso 1 1 calc R U . . .
C96 C 0.2456(9) 0.6301(7) 0.4108(6) 0.092(2) Uani 1 1 d . . . . .
H96A H 0.157197 0.566466 0.384568 0.110 Uiso 1 1 calc R U . . .
H96B H 0.231735 0.671742 0.469833 0.110 Uiso 1 1 calc R U . . .
C94 C 0.4272(10) 0.7062(8) 0.3330(6) 0.103(2) Uani 1 1 d . . . . .
H94A H 0.431517 0.660751 0.273004 0.123 Uiso 1 1 calc R U . . .
H94B H 0.472502 0.778974 0.334461 0.123 Uiso 1 1 calc R U . . .
O1 O 0.4596(7) 0.3220(6) 0.5862(5) 0.0606(16) Uani 0.5 1 d . . P . .
C5 C 0.5718(10) 0.3994(7) 0.5675(6) 0.0485(19) Uani 0.5 1 d . . P . .
H5A H 0.576669 0.468855 0.605918 0.058 Uiso 0.5 1 calc R U P . .
H5B H 0.540690 0.398478 0.497943 0.058 Uiso 0.5 1 calc R U P . .
C28 C 0.7283(11) 0.3747(8) 0.5960(9) 0.065(3) Uani 0.5 1 d . . P . .
H28A H 0.814240 0.438651 0.629574 0.078 Uiso 0.5 1 calc R U P . .
H28B H 0.752996 0.339096 0.538253 0.078 Uiso 0.5 1 calc R U P . .
C14 C 0.5395(15) 0.2804(10) 0.6596(8) 0.072(3) Uani 0.5 1 d . . P . .
H14A H 0.495131 0.204678 0.644003 0.086 Uiso 0.5 1 calc R U P . .
H14B H 0.527095 0.312087 0.722880 0.086 Uiso 0.5 1 calc R U P . .
C19 C 0.7136(15) 0.3050(12) 0.6631(19) 0.130(9) Uani 0.5 1 d . . P . .
H19A H 0.782177 0.340525 0.729910 0.155 Uiso 0.5 1 calc R U P . .
H19B H 0.745520 0.240923 0.640946 0.155 Uiso 0.5 1 calc R U P . .
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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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
C75 S74 C73 102.06(19) . . ?
C33 S39 C40 101.35(19) . . ?
C18 O19 C20 119.8(4) . . ?
C41 O61 C62 115.6(3) . . ?
C54 O55 C56 116.9(4) . . ?
C44 O60 C59 116.9(3) . . ?
C4 O5 C6 116.9(3) . . ?
C1 O28 C27 116.2(3) . . ?
C78 O81 C82 115.9(3) . . ?
C36 N37 N31 117.1(3) . . ?
C15 O14 C13 117.0(3) . . ?
C78 N77 N76 116.8(3) . . ?
C33 N31 N37 116.6(3) . . ?
C36 O34 C35 117.3(3) . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.4(4) . . ?
C43 C42 H42 119.3 . . ?
N32 N38 C36 116.2(3) . . ?
O19 C20 H20A 110.0 . . ?
O19 C20 H20B 110.0 . . ?
O19 C20 C21 108.3(4) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
O19 C18 C88 115.8(4) . . ?
O19 C18 C17 129.0(4) . . ?
C17 C18 C88 115.2(4) . . ?
N38 N32 C33 118.0(3) . . ?
N79 N80 C75 116.7(4) . . ?
C75 N76 N77 116.8(3) . . ?
F89 C88 C18 118.6(4) . . ?
F89 C88 C87 119.0(4) . . ?
C87 C88 C18 122.4(4) . . ?
O61 C41 C42 124.3(4) . . ?
O61 C41 C46 115.9(3) . . ?
C42 C41 C46 119.8(4) . . ?
N80 N79 C78 116.8(4) . . ?
C51 O50 C49 119.7(4) . . ?
C3 C2 C82 121.3(4) . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 C82 120.2(4) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
F90 C87 C88 118.4(4) . . ?
F90 C87 C15 119.7(4) . . ?
C88 C87 C15 121.9(4) . . ?
C97 O93 C94 105.7(6) . . ?
N31 C33 S39 121.6(3) . . ?
N31 C33 N32 125.6(4) . . ?
N32 C33 S39 112.8(3) . . ?
C42 C43 C44 118.6(3) . . ?
C42 C43 C73 122.1(4) . . ?
C44 C43 C73 119.2(3) . . ?
C4 C29 C35 120.8(4) . . ?
C4 C29 C30 118.7(4) . . ?
C30 C29 C35 120.4(4) . . ?
C22 C21 C20 119.0(5) . . ?
C26 C21 C20 122.2(4) . . ?
C26 C21 C22 118.8(5) . . ?
F91 C17 C18 121.3(4) . . ?
F91 C17 C16 116.4(4) . . ?
C18 C17 C16 122.2(4) . . ?
O5 C4 C3 124.3(4) . . ?
O5 C4 C29 115.7(3) . . ?
C29 C4 C3 120.0(4) . . ?
O28 C1 C2 115.6(4) . . ?
O28 C1 C30 123.8(4) . . ?
C30 C1 C2 120.7(4) . . ?
F92 C16 C17 118.0(4) . . ?
F92 C16 C15 119.9(4) . . ?
C15 C16 C17 122.1(4) . . ?
O60 C44 C43 115.4(3) . . ?
O60 C44 C45 124.4(4) . . ?
C45 C44 C43 120.2(3) . . ?
S74 C73 H73A 108.4 . . ?
S74 C73 H73B 108.4 . . ?
C43 C73 S74 115.7(3) . . ?
C43 C73 H73A 108.4 . . ?
C43 C73 H73B 108.4 . . ?
H73A C73 H73B 107.4 . . ?
O61 C62 H62A 109.6 . . ?
O61 C62 H62B 109.6 . . ?
O61 C62 C47 110.2(3) . . ?
H62A C62 H62B 108.1 . . ?
C47 C62 H62A 109.6 . . ?
C47 C62 H62B 109.6 . . ?
O81 C82 C2 112.5(4) . . ?
O81 C82 H82A 109.1 . . ?
O81 C82 H82B 109.1 . . ?
C2 C82 H82A 109.1 . . ?
C2 C82 H82B 109.1 . . ?
H82A C82 H82B 107.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.3(5) . . ?
O14 C13 H13A 109.7 . . ?
O14 C13 H13B 109.7 . . ?
O14 C13 C12 109.7(4) . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
O55 C54 C68 119.0(5) . . ?
O55 C54 C53 125.7(4) . . ?
C53 C54 C68 115.2(5) . . ?
C41 C46 C40 118.2(3) . . ?
C45 C46 C41 118.2(3) . . ?
C45 C46 C40 123.6(4) . . ?
F84 C67 C68 116.6(5) . . ?
F84 C67 C51 121.9(4) . . ?
C68 C67 C51 121.6(4) . . ?
N80 C75 S74 111.8(3) . . ?
N76 C75 S74 122.0(3) . . ?
N76 C75 N80 126.1(4) . . ?
C58 C57 C56 123.5(4) . . ?
C58 C57 C69 118.7(6) . . ?
C69 C57 C56 117.8(6) . . ?
O60 C59 H59A 109.9 . . ?
O60 C59 H59B 109.9 . . ?
O60 C59 C58 108.8(3) . . ?
H59A C59 H59B 108.3 . . ?
C58 C59 H59A 109.9 . . ?
C58 C59 H59B 109.9 . . ?
F83 C68 C54 118.8(5) . . ?
F83 C68 C67 118.3(4) . . ?
C67 C68 C54 122.9(5) . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.7(5) . . ?
C7 C8 H8 120.1 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
O14 C15 C87 125.2(4) . . ?
O14 C15 C16 118.8(4) . . ?
C16 C15 C87 116.0(4) . . ?
O81 C78 N79 111.8(3) . . ?
N77 C78 O81 121.5(4) . . ?
N77 C78 N79 126.7(4) . . ?
C21 C26 C27 121.7(4) . . ?
C25 C26 C21 119.7(5) . . ?
C25 C26 C27 118.3(5) . . ?
O34 C35 C29 113.1(3) . . ?
O34 C35 H35A 109.0 . . ?
O34 C35 H35B 109.0 . . ?
C29 C35 H35A 109.0 . . ?
C29 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C44 C45 C46 121.3(4) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
O5 C6 H6A 109.8 . . ?
O5 C6 H6B 109.8 . . ?
O5 C6 C7 109.2(3) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C57 C58 C59 122.3(4) . . ?
C72 C58 C57 119.8(5) . . ?
C72 C58 C59 117.8(5) . . ?
S39 C40 H40A 108.4 . . ?
S39 C40 H40B 108.4 . . ?
C46 C40 S39 115.7(3) . . ?
C46 C40 H40A 108.4 . . ?
C46 C40 H40B 108.4 . . ?
H40A C40 H40B 107.4 . . ?
N37 C36 O34 120.9(4) . . ?
N37 C36 N38 126.5(4) . . ?
O34 C36 N38 112.6(3) . . ?
C47 C48 C66 118.8(5) . . ?
C47 C48 C49 121.8(4) . . ?
C66 C48 C49 119.4(6) . . ?
C8 C7 C6 116.6(4) . . ?
C12 C7 C8 119.1(4) . . ?
C12 C7 C6 124.2(4) . . ?
F85 C53 C54 120.2(4) . . ?
F85 C53 C52 117.4(5) . . ?
C52 C53 C54 122.4(4) . . ?
O55 C56 C57 109.1(4) . . ?
O55 C56 H56A 109.9 . . ?
O55 C56 H56B 109.9 . . ?
C57 C56 H56A 109.9 . . ?
C57 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C48 C47 C62 121.4(4) . . ?
C48 C47 C63 119.1(5) . . ?
C63 C47 C62 119.4(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C29 C30 H30 119.7 . . ?
C1 C30 C29 120.6(4) . . ?
C1 C30 H30 119.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C7 C12 C13 121.8(4) . . ?
C7 C12 C11 120.3(5) . . ?
C11 C12 C13 117.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.6 . . ?
F86 C52 C53 119.3(4) . . ?
F86 C52 C51 118.8(5) . . ?
C53 C52 C51 121.9(5) . . ?
O50 C51 C67 128.4(4) . . ?
O50 C51 C52 115.6(5) . . ?
C67 C51 C52 115.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C47 C63 H63 118.7 . . ?
C64 C63 C47 122.6(7) . . ?
C64 C63 H63 118.7 . . ?
C57 C69 H69 119.5 . . ?
C70 C69 C57 121.0(8) . . ?
C70 C69 H69 119.5 . . ?
O28 C27 C26 111.7(4) . . ?
O28 C27 H27A 109.3 . . ?
O28 C27 H27B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C66 C65 H65 119.6 . . ?
C66 C65 C64 120.7(6) . . ?
C64 C65 H65 119.6 . . ?
O93 C97 H97A 110.1 . . ?
O93 C97 H97B 110.1 . . ?
O93 C97 C96 108.1(6) . . ?
H97A C97 H97B 108.4 . . ?
C96 C97 H97A 110.1 . . ?
C96 C97 H97B 110.1 . . ?
C48 C66 H66 119.8 . . ?
C65 C66 C48 120.5(7) . . ?
C65 C66 H66 119.8 . . ?
C63 C64 C65 118.2(6) . . ?
C63 C64 H64 120.9 . . ?
C65 C64 H64 120.9 . . ?
C58 C72 H72 120.2 . . ?
C58 C72 C71 119.6(7) . . ?
C71 C72 H72 120.2 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.2(6) . . ?
C71 C70 H70 119.9 . . ?
O50 C49 C48 108.4(4) . . ?
O50 C49 H49A 110.0 . . ?
O50 C49 H49B 110.0 . . ?
C48 C49 H49A 110.0 . . ?
C48 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C72 C71 H71 119.7 . . ?
C70 C71 C72 120.7(6) . . ?
C70 C71 H71 119.7 . . ?
H95A C95 H95B 109.0 . . ?
C96 C95 H95A 111.0 . . ?
C96 C95 H95B 111.0 . . ?
C96 C95 C94 103.6(7) . . ?
C94 C95 H95A 111.0 . . ?
C94 C95 H95B 111.0 . . ?
C97 C96 H96A 110.9 . . ?
C97 C96 H96B 110.9 . . ?
C95 C96 C97 104.2(7) . . ?
C95 C96 H96A 110.9 . . ?
C95 C96 H96B 110.9 . . ?
H96A C96 H96B 108.9 . . ?
O93 C94 C95 105.7(7) . . ?
O93 C94 H94A 110.6 . . ?
O93 C94 H94B 110.6 . . ?
C95 C94 H94A 110.6 . . ?
C95 C94 H94B 110.6 . . ?
H94A C94 H94B 108.7 . . ?
C14 O1 C5 109.8(7) . . ?
O1 C5 H5A 110.4 . . ?
O1 C5 H5B 110.4 . . ?
O1 C5 C28 106.5(9) . . ?
H5A C5 H5B 108.6 . . ?
C28 C5 H5A 110.4 . . ?
C28 C5 H5B 110.4 . . ?
C5 C28 H28A 110.6 . . ?
C5 C28 H28B 110.6 . . ?
C5 C28 C19 105.9(9) . . ?
H28A C28 H28B 108.7 . . ?
C19 C28 H28A 110.6 . . ?
C19 C28 H28B 110.6 . . ?
O1 C14 H14A 110.4 . . ?
O1 C14 H14B 110.4 . . ?
O1 C14 C19 106.5(12) . . ?
H14A C14 H14B 108.6 . . ?
C19 C14 H14A 110.4 . . ?
C19 C14 H14B 110.4 . . ?
C28 C19 C14 105.6(12) . . ?
C28 C19 H19A 110.6 . . ?
C28 C19 H19B 110.6 . . ?
C14 C19 H19A 110.6 . . ?
C14 C19 H19B 110.6 . . ?
H19A C19 H19B 108.8 . . ?
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
S74 C73 1.795(4) . ?
S74 C75 1.741(4) . ?
S39 C33 1.755(4) . ?
S39 C40 1.817(4) . ?
F84 C67 1.346(5) . ?
F90 C87 1.364(5) . ?
O19 C20 1.452(5) . ?
O19 C18 1.362(6) . ?
F89 C88 1.348(5) . ?
F92 C16 1.340(5) . ?
F85 C53 1.353(5) . ?
O61 C41 1.372(5) . ?
O61 C62 1.454(5) . ?
O55 C54 1.361(6) . ?
O55 C56 1.462(5) . ?
F91 C17 1.355(5) . ?
O60 C44 1.380(5) . ?
O60 C59 1.434(5) . ?
F86 C52 1.339(6) . ?
O5 C4 1.376(5) . ?
O5 C6 1.442(5) . ?
O28 C1 1.384(6) . ?
O28 C27 1.443(6) . ?
O81 C82 1.457(5) . ?
O81 C78 1.333(5) . ?
F83 C68 1.343(6) . ?
N37 N31 1.338(5) . ?
N37 C36 1.320(5) . ?
O14 C13 1.467(5) . ?
O14 C15 1.369(6) . ?
N77 N76 1.348(5) . ?
N77 C78 1.323(5) . ?
N31 C33 1.325(5) . ?
O34 C35 1.455(5) . ?
O34 C36 1.334(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(5) . ?
C42 C43 1.392(6) . ?
N38 N32 1.301(5) . ?
N38 C36 1.351(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.496(7) . ?
C18 C88 1.402(6) . ?
C18 C17 1.386(7) . ?
N32 C33 1.354(5) . ?
N80 N79 1.310(6) . ?
N80 C75 1.373(5) . ?
N76 C75 1.314(5) . ?
C88 C87 1.364(7) . ?
C41 C46 1.412(6) . ?
N79 C78 1.348(6) . ?
O50 C51 1.349(7) . ?
O50 C49 1.457(5) . ?
C2 C3 1.389(7) . ?
C2 C1 1.389(6) . ?
C2 C82 1.511(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(6) . ?
C87 C15 1.400(7) . ?
O93 C97 1.389(8) . ?
O93 C94 1.398(10) . ?
C43 C44 1.396(6) . ?
C43 C73 1.519(5) . ?
C29 C4 1.393(6) . ?
C29 C35 1.504(6) . ?
C29 C30 1.395(6) . ?
C21 C22 1.405(7) . ?
C21 C26 1.396(7) . ?
C17 C16 1.389(6) . ?
C1 C30 1.387(6) . ?
C16 C15 1.371(6) . ?
C44 C45 1.392(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C47 1.501(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.395(8) . ?
C9 C10 1.361(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.513(7) . ?
C54 C68 1.394(6) . ?
C54 C53 1.386(8) . ?
C46 C45 1.393(6) . ?
C46 C40 1.512(5) . ?
C67 C68 1.385(7) . ?
C67 C51 1.387(8) . ?
C57 C58 1.392(8) . ?
C57 C56 1.487(8) . ?
C57 C69 1.407(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.516(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.414(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(9) . ?
C26 C25 1.395(7) . ?
C26 C27 1.508(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C45 H45 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.518(6) . ?
C58 C72 1.390(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C48 C47 1.395(8) . ?
C48 C66 1.408(7) . ?
C48 C49 1.492(8) . ?
C7 C12 1.385(7) . ?
C53 C52 1.385(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C47 C63 1.396(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(8) . ?
C30 H30 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.392(9) . ?
C12 C11 1.392(6) . ?
C11 H11 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.363(10) . ?
C52 C51 1.400(6) . ?
C23 H23 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.372(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.375(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C65 H65 0.9500 . ?
C65 C66 1.388(11) . ?
C65 C64 1.395(12) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C96 1.483(11) . ?
C66 H66 0.9500 . ?
C64 H64 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.409(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.349(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C71 H71 0.9500 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.479(15) . ?
C95 C94 1.571(14) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
O1 C5 1.427(12) . ?
O1 C14 1.416(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C28 1.478(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C19 1.51(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C19 1.511(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F84 C67 C68 F83 -1.6(6) . . . . ?
F84 C67 C68 C54 178.0(4) . . . . ?
F84 C67 C51 O50 1.3(7) . . . . ?
F84 C67 C51 C52 -177.3(3) . . . . ?
F90 C87 C15 O14 -1.8(6) . . . . ?
F90 C87 C15 C16 176.1(3) . . . . ?
O19 C20 C21 C22 -113.1(5) . . . . ?
O19 C20 C21 C26 69.0(5) . . . . ?
O19 C18 C88 F89 0.4(6) . . . . ?
O19 C18 C88 C87 179.6(4) . . . . ?
O19 C18 C17 F91 -1.2(7) . . . . ?
O19 C18 C17 C16 178.2(4) . . . . ?
F89 C88 C87 F90 2.1(6) . . . . ?
F89 C88 C87 C15 -178.1(4) . . . . ?
F92 C16 C15 O14 -1.0(5) . . . . ?
F92 C16 C15 C87 -179.1(3) . . . . ?
F85 C53 C52 F86 -1.8(6) . . . . ?
F85 C53 C52 C51 177.7(4) . . . . ?
O61 C41 C46 C45 173.4(3) . . . . ?
O61 C41 C46 C40 -5.7(5) . . . . ?
O61 C62 C47 C48 -62.0(5) . . . . ?
O61 C62 C47 C63 120.7(5) . . . . ?
O55 C54 C68 F83 0.4(6) . . . . ?
O55 C54 C68 C67 -179.2(4) . . . . ?
O55 C54 C53 F85 0.5(6) . . . . ?
O55 C54 C53 C52 -178.8(4) . . . . ?
F91 C17 C16 F92 2.0(5) . . . . ?
F91 C17 C16 C15 -178.3(3) . . . . ?
O60 C44 C45 C46 -175.9(3) . . . . ?
O60 C59 C58 C57 -57.5(5) . . . . ?
O60 C59 C58 C72 124.1(4) . . . . ?
F86 C52 C51 O50 0.7(6) . . . . ?
F86 C52 C51 C67 179.5(4) . . . . ?
O5 C6 C7 C8 -126.4(4) . . . . ?
O5 C6 C7 C12 57.3(5) . . . . ?
O28 C1 C30 C29 173.4(3) . . . . ?
N37 N31 C33 S39 179.8(3) . . . . ?
N37 N31 C33 N32 2.9(6) . . . . ?
O14 C13 C12 C7 69.7(5) . . . . ?
O14 C13 C12 C11 -111.4(4) . . . . ?
N77 N76 C75 S74 179.4(3) . . . . ?
N77 N76 C75 N80 2.1(6) . . . . ?
N31 N37 C36 O34 179.3(4) . . . . ?
N31 N37 C36 N38 -2.6(6) . . . . ?
C42 C41 C46 C45 -6.3(5) . . . . ?
C42 C41 C46 C40 174.5(3) . . . . ?
C42 C43 C44 O60 175.3(3) . . . . ?
C42 C43 C44 C45 -5.8(5) . . . . ?
C42 C43 C73 S74 26.9(5) . . . . ?
N38 N32 C33 S39 179.7(3) . . . . ?
N38 N32 C33 N31 -3.3(6) . . . . ?
C20 O19 C18 C88 173.6(4) . . . . ?
C20 O19 C18 C17 -7.8(7) . . . . ?
C20 C21 C22 C23 -177.0(4) . . . . ?
C20 C21 C26 C25 175.8(4) . . . . ?
C20 C21 C26 C27 -9.9(6) . . . . ?
C18 O19 C20 C21 -160.9(4) . . . . ?
C18 C88 C87 F90 -177.1(3) . . . . ?
C18 C88 C87 C15 2.7(6) . . . . ?
C18 C17 C16 F92 -177.4(4) . . . . ?
C18 C17 C16 C15 2.3(6) . . . . ?
N32 N38 C36 N37 2.3(6) . . . . ?
N32 N38 C36 O34 -179.5(4) . . . . ?
N80 N79 C78 O81 -178.8(4) . . . . ?
N80 N79 C78 N77 2.9(7) . . . . ?
N76 N77 C78 O81 179.5(4) . . . . ?
N76 N77 C78 N79 -2.3(6) . . . . ?
C88 C18 C17 F91 177.4(3) . . . . ?
C88 C18 C17 C16 -3.2(6) . . . . ?
C88 C87 C15 O14 178.4(4) . . . . ?
C88 C87 C15 C16 -3.7(6) . . . . ?
C41 O61 C62 C47 150.3(4) . . . . ?
C41 C42 C43 C44 0.3(5) . . . . ?
C41 C42 C43 C73 177.5(3) . . . . ?
C41 C46 C45 C44 0.8(5) . . . . ?
C41 C46 C40 S39 -167.9(3) . . . . ?
N79 N80 C75 S74 -179.1(3) . . . . ?
N79 N80 C75 N76 -1.5(7) . . . . ?
C2 C3 C4 O5 174.9(3) . . . . ?
C2 C3 C4 C29 -4.8(6) . . . . ?
C2 C1 C30 C29 -6.0(6) . . . . ?
C3 C2 C1 O28 -173.9(3) . . . . ?
C3 C2 C1 C30 5.6(5) . . . . ?
C3 C2 C82 O81 -25.6(5) . . . . ?
O93 C97 C96 C95 27.1(8) . . . . ?
C33 S39 C40 C46 74.7(3) . . . . ?
C43 C42 C41 O61 -173.9(3) . . . . ?
C43 C42 C41 C46 5.8(5) . . . . ?
C43 C44 C45 C46 5.4(6) . . . . ?
C21 C22 C23 C24 -0.1(8) . . . . ?
C21 C26 C25 C24 2.3(7) . . . . ?
C21 C26 C27 O28 61.9(6) . . . . ?
C17 C18 C88 F89 -178.4(3) . . . . ?
C17 C18 C88 C87 0.8(6) . . . . ?
C17 C16 C15 O14 179.3(3) . . . . ?
C17 C16 C15 C87 1.2(6) . . . . ?
C4 O5 C6 C7 -164.4(3) . . . . ?
C4 C29 C35 O34 145.1(4) . . . . ?
C4 C29 C30 C1 1.0(5) . . . . ?
C1 O28 C27 C26 -146.0(4) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C1 C2 C82 O81 155.4(3) . . . . ?
C44 O60 C59 C58 160.9(4) . . . . ?
C44 C43 C73 S74 -155.8(3) . . . . ?
C73 S74 C75 N80 -178.5(3) . . . . ?
C73 S74 C75 N76 3.8(4) . . . . ?
C73 C43 C44 O60 -2.0(5) . . . . ?
C73 C43 C44 C45 176.8(3) . . . . ?
C62 O61 C41 C42 14.6(5) . . . . ?
C62 O61 C41 C46 -165.1(3) . . . . ?
C62 C47 C63 C64 177.3(4) . . . . ?
C82 O81 C78 N77 0.8(5) . . . . ?
C82 O81 C78 N79 -177.7(3) . . . . ?
C82 C2 C3 C4 -179.1(3) . . . . ?
C82 C2 C1 O28 5.0(5) . . . . ?
C82 C2 C1 C30 -175.5(3) . . . . ?
C9 C8 C7 C6 -175.6(4) . . . . ?
C9 C8 C7 C12 0.9(7) . . . . ?
C9 C10 C11 C12 1.5(8) . . . . ?
C13 O14 C15 C87 -42.6(5) . . . . ?
C13 O14 C15 C16 139.5(4) . . . . ?
C13 C12 C11 C10 -179.3(4) . . . . ?
C54 O55 C56 C57 140.2(4) . . . . ?
C54 C53 C52 F86 177.6(4) . . . . ?
C54 C53 C52 C51 -3.0(6) . . . . ?
C75 S74 C73 C43 84.1(3) . . . . ?
C75 N80 N79 C78 -0.9(6) . . . . ?
C57 C58 C72 C71 -0.6(7) . . . . ?
C57 C69 C70 C71 1.4(9) . . . . ?
C59 O60 C44 C43 -162.0(3) . . . . ?
C59 O60 C44 C45 19.2(5) . . . . ?
C59 C58 C72 C71 177.9(4) . . . . ?
C68 C54 C53 F85 -177.1(3) . . . . ?
C68 C54 C53 C52 3.6(6) . . . . ?
C68 C67 C51 O50 -179.4(4) . . . . ?
C68 C67 C51 C52 2.1(6) . . . . ?
C8 C9 C10 C11 -1.3(8) . . . . ?
C8 C7 C12 C13 178.1(4) . . . . ?
C8 C7 C12 C11 -0.8(6) . . . . ?
C22 C21 C26 C25 -2.0(6) . . . . ?
C22 C21 C26 C27 172.2(4) . . . . ?
C15 O14 C13 C12 -137.8(4) . . . . ?
C78 O81 C82 C2 -75.3(4) . . . . ?
C78 N77 N76 C75 -0.2(5) . . . . ?
C26 C21 C22 C23 0.9(7) . . . . ?
C26 C25 C24 C23 -1.5(7) . . . . ?
C35 O34 C36 N37 6.4(5) . . . . ?
C35 O34 C36 N38 -172.0(3) . . . . ?
C35 C29 C4 O5 1.9(5) . . . . ?
C35 C29 C4 C3 -178.4(3) . . . . ?
C35 C29 C30 C1 -176.3(3) . . . . ?
C45 C46 C40 S39 13.0(5) . . . . ?
C6 O5 C4 C3 -12.5(5) . . . . ?
C6 O5 C4 C29 167.2(3) . . . . ?
C6 C7 C12 C13 -5.7(6) . . . . ?
C6 C7 C12 C11 175.4(4) . . . . ?
C58 C57 C56 O55 -68.7(5) . . . . ?
C58 C57 C69 C70 -0.3(7) . . . . ?
C58 C72 C71 C70 1.7(9) . . . . ?
C40 S39 C33 N31 7.9(4) . . . . ?
C40 S39 C33 N32 -174.9(3) . . . . ?
C40 C46 C45 C44 179.9(3) . . . . ?
C36 N37 N31 C33 0.0(5) . . . . ?
C36 O34 C35 C29 -85.2(4) . . . . ?
C36 N38 N32 C33 0.6(6) . . . . ?
C48 C47 C63 C64 0.0(7) . . . . ?
C7 C12 C11 C10 -0.4(7) . . . . ?
C53 C54 C68 F83 178.2(4) . . . . ?
C53 C54 C68 C67 -1.4(6) . . . . ?
C53 C52 C51 O50 -178.7(4) . . . . ?
C53 C52 C51 C67 0.0(6) . . . . ?
C56 O55 C54 C68 -139.6(4) . . . . ?
C56 O55 C54 C53 42.8(6) . . . . ?
C56 C57 C58 C59 3.3(6) . . . . ?
C56 C57 C58 C72 -178.3(4) . . . . ?
C56 C57 C69 C70 178.0(5) . . . . ?
C47 C48 C66 C65 -0.7(7) . . . . ?
C47 C48 C49 O50 -68.2(5) . . . . ?
C47 C63 C64 C65 -1.5(8) . . . . ?
C25 C26 C27 O28 -123.8(4) . . . . ?
C25 C24 C23 C22 0.4(8) . . . . ?
C30 C29 C4 O5 -175.4(3) . . . . ?
C30 C29 C4 C3 4.3(5) . . . . ?
C30 C29 C35 O34 -37.7(5) . . . . ?
C10 C9 C8 C7 0.2(8) . . . . ?
C51 O50 C49 C48 156.5(4) . . . . ?
C51 C67 C68 F83 179.0(4) . . . . ?
C51 C67 C68 C54 -1.4(6) . . . . ?
C69 C57 C58 C59 -178.5(4) . . . . ?
C69 C57 C58 C72 -0.1(6) . . . . ?
C69 C57 C56 O55 113.1(4) . . . . ?
C69 C70 C71 C72 -2.0(9) . . . . ?
C27 O28 C1 C2 165.2(4) . . . . ?
C27 O28 C1 C30 -14.2(5) . . . . ?
C27 C26 C25 C24 -172.1(4) . . . . ?
C97 O93 C94 C95 31.4(8) . . . . ?
C66 C48 C47 C62 -176.1(4) . . . . ?
C66 C48 C47 C63 1.2(6) . . . . ?
C66 C48 C49 O50 115.2(5) . . . . ?
C66 C65 C64 C63 2.0(8) . . . . ?
C64 C65 C66 C48 -0.9(8) . . . . ?
C49 O50 C51 C67 14.7(7) . . . . ?
C49 O50 C51 C52 -166.7(4) . . . . ?
C49 C48 C47 C62 7.3(6) . . . . ?
C49 C48 C47 C63 -175.5(4) . . . . ?
C49 C48 C66 C65 176.0(4) . . . . ?
C96 C95 C94 O93 -14.3(9) . . . . ?
C94 O93 C97 C96 -37.4(7) . . . . ?
C94 C95 C96 C97 -7.1(8) . . . . ?
O1 C5 C28 C19 -19.6(11) . . . . ?
O1 C14 C19 C28 7.1(14) . . . . ?
C5 O1 C14 C19 -20.1(12) . . . . ?
C5 C28 C19 C14 7.6(14) . . . . ?
C14 O1 C5 C28 25.3(9) . . . . ?
