#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:30:51 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/35/1573543.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_1573543
loop_
_publ_author_name
'Li, Na'
'Li, Chenghui'
'Zhou, Qianying'
'Zhang, Xin'
'Deng, Zhouming'
'Jiang, Zhong-Xing'
'Yang, Zhigang'
_publ_section_title
;
 General access to furan-substituted gem-difluoroalkenes enabled by
 PFTB-promoted cross-coupling of ene-yne-ketones and difluorocarbene.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1455
_journal_page_last               1464
_journal_paper_doi               10.1039/d4sc08247h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C27 H20 F2 O3'
_chemical_formula_sum            'C27 H20 F2 O3'
_chemical_formula_weight         430.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-21
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-21 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                95.7908(14)
_cell_angle_beta                 99.8803(15)
_cell_angle_gamma                106.3386(16)
_cell_formula_units_Z            8
_cell_length_a                   9.86943(17)
_cell_length_b                   17.5275(3)
_cell_length_c                   26.1199(5)
_cell_measurement_reflns_used    30855
_cell_measurement_temperature    131(19)
_cell_measurement_theta_max      76.1790
_cell_measurement_theta_min      2.6190
_cell_volume                     4218.10(14)
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      131(19)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -78.00   0.50    0.18    --  -64.08 -15.00 150.00   52
  2  ω    -88.00 -62.00   0.50    0.18    --  -64.08 -15.00   0.00   52
  3  ω    -95.00 -58.00   0.50    0.18    --  -64.08 -15.00 -30.00   74
  4  ω    -94.00 -58.00   0.50    0.18    --  -64.08 -15.00 -90.00   72
  5  ω   -103.00 -78.00   0.50    0.18    --  -64.08 -15.00-120.00   50
  6  ω   -104.00 -63.00   0.50    0.18    --  -64.08 -15.00-150.00   82
  7  ω   -117.00 -80.00   0.50    0.18    --  -77.00 -15.00-180.00   74
  8  ω   -105.00 -68.00   0.50    0.18    --  -72.27 -15.00-150.00   74
  9  ω   -112.00 -87.00   0.50    0.18    --  -77.00 -15.00-150.00   50
 10  ω   -110.00 -72.00   0.50    0.18    --  -77.00 -15.00 -90.00   76
 11  ω   -117.00 -80.00   0.50    0.18    --  -77.00 -15.00 -30.00   74
 12  ω   -116.00 -76.00   0.50    0.18    --  -77.00 -15.00  60.00   80
 13  ω   -115.00 -73.00   0.50    0.18    --  -77.00 -15.00 120.00   84
 14  ω     58.00  89.00   0.50    0.18    --   62.60  15.00-120.00   62
 15  ω     62.00 100.00   0.50    0.18    --   62.60  15.00-180.00   76
 16  ω     76.00 101.00   0.50    0.18    --   71.73  15.00-180.00   50
 17  ω     75.00 101.00   0.50    0.18    --   71.73  15.00-150.00   52
 18  ω     64.00 110.00   0.50    0.18    --   71.73  15.00 -30.00   92
 19  ω     70.00 100.00   0.50    0.18    --   76.23  15.00  90.00   60
 20  ω     77.00 105.00   0.50    0.18    --   71.73  15.00 120.00   56
 21  ω     55.00  98.00   0.50    0.18    --   62.60  15.00 120.00   86
 22  ω     40.00  66.00   0.50    0.18    --   62.60-125.00 150.00   52
 23  ω     35.00  66.00   0.50    0.18    --   71.73-125.00  90.00   62
 24  ω     67.00  92.00   0.50    0.18    --   76.23-125.00  30.00   50
 25  ω     46.00  72.00   0.50    0.18    --   71.73-125.00 -30.00   52
 26  ω     26.00  64.00   0.50    0.18    --   62.60-125.00 -90.00   76
 27  ω     49.00  87.00   0.50    0.18    --   71.73-125.00-120.00   76
 28  ω    -89.00 -64.00   0.50    0.18    --  -76.00 120.00-137.03   50
 29  ω   -102.00 -45.00   0.50    0.18    --  -77.15 139.00-112.68  114
 30  ω   -101.00 -65.00   0.50    0.18    --  -77.15 137.00 -76.34   72
 31  ω   -101.00 -45.00   0.50    0.18    --  -77.15 137.00 -56.24  112
 32  ω   -103.00 -71.00   0.50    0.18    --  -77.15 140.00  41.11   64
 33  ω    -99.00 -38.00   0.50    0.18    --  -76.00 136.00  35.84  122
 34  ω   -100.00 -67.00   0.50    0.18    --  -77.15 135.00 -35.09   66
 35  ω   -103.00 -50.00   0.50    0.18    --  -77.15 140.00  77.57  106
 36  ω    -98.00 -35.00   0.50    0.18    --  -72.00 140.00  74.74  126
 37  ω    -74.00 -49.00   0.50    0.18    --  -77.15 127.00 111.24   50
 38  ω    -69.00 -40.00   0.50    0.18    --  -77.15 135.00 148.39   58
 39  ω    -99.00 -38.00   0.50    0.18    --  -76.00 136.00 159.52  122
 40  ω   -100.00 -75.00   0.50    0.18    --  -77.15 135.00 148.39   50
 41  ω   -100.00 -67.00   0.50    0.18    --  -77.15 135.00 120.06   66
 42  ω    -94.00 -59.00   0.50    0.18    --  -77.15 126.00  29.76   70
 43  ω    -94.00 -44.00   0.50    0.18    --  -77.15 126.00   2.41  100
 44  ω    -79.00 -27.00   0.50    0.18    --  -64.08 125.00 -60.00  104
 45  ω    -88.00 -47.00   0.50    0.18    --  -72.27 125.00-120.00   82
 46  ω    -94.00 -51.00   0.50    0.18    --  -77.15 126.00-155.51   86
 47  ω    -87.00 -47.00   0.50    0.18    --  -72.27 125.00-180.00   80
 48  ω    -92.00 -58.00   0.50    0.18    --  -77.15 124.00-118.59   68
 49  ω    -87.00 -48.00   0.50    0.18    --  -72.27 125.00 -60.00   78
 50  ω    -88.00 -63.00   0.50    0.18    --  -72.27 125.00  30.00   50
 51  ω     55.00  79.50   0.50    0.18    --   62.74  15.00-150.00   49
 52  ω    -69.00 -43.00   0.50    0.18    --  -76.73 125.00-120.00   52
 53  ω   -112.00 -86.00   0.50    0.18    --  -76.73 -15.00   0.00   52
 54  ω    -97.00 -72.00   0.50    0.18    --  -81.53 125.00  60.00   50
 55  ω    -97.00 -72.00   0.50    0.18    --  -81.53 125.00-180.00   50
 56  ω    -97.00 -72.00   0.50    0.18    --  -81.53 125.00-120.00   50
 57  ω    -97.00 -72.00   0.50    0.18    --  -81.53 125.00 -60.00   50
 58  ω    -97.00 -56.00   0.50    0.18    --  -81.53 125.00 -90.00   82
 59  ω    -97.00 -72.00   0.50    0.18    --  -81.53 125.00 150.00   50
 60  ω    -97.00 -72.00   0.50    0.18    --  -81.53 125.00-150.00   50
 61  ω    -96.00 -46.00   0.50    0.18    --  -81.53 125.00  30.00  100
 62  ω    -97.00 -72.00   0.50    0.18    --  -81.53 125.00 -30.00   50
 63  ω    -97.00 -72.00   0.50    0.18    --  -81.53 125.00  90.00   50
 64  ω    -97.00 -64.00   0.50    0.18    --  -81.53 125.00   0.00   66
 65  ω    -97.00 -72.00   0.50    0.18    --  -81.53 125.00 120.00   50
 66  ω   -104.00 -79.00   0.50    0.18    --  -63.92 -15.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0843062000
_diffrn_orient_matrix_UB_12      0.0182734000
_diffrn_orient_matrix_UB_13      -0.0501996000
_diffrn_orient_matrix_UB_21      -0.0519384000
_diffrn_orient_matrix_UB_22      -0.0901971000
_diffrn_orient_matrix_UB_23      -0.0232303000
_diffrn_orient_matrix_UB_31      -0.1335449000
_diffrn_orient_matrix_UB_32      -0.0116388000
_diffrn_orient_matrix_UB_33      0.0248596000
_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  0.1387
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63084
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         2.660
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
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    1.356
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         14603
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1757P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10576
_reflns_number_total             14603
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc08247h2.cif
_cod_data_source_block           20240508-yzg2
_cod_depositor_comments          'Adding full bibliography for 1573543.cif.'
_cod_original_cell_volume        4218.11(13)
_cod_database_code               1573543
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         CHOF
_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   0.968
_shelx_estimated_absorpt_t_min   0.922
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C116 = C21-C116 = C52-C51 = C53-C51
 1.54 with sigma of 0.01
 C6A-C1 = C2A-C1 = C3A-C2A = C4-C3A = C5A-C4 = C6A-C5A
 1.39 with sigma of 0.001
 C6A-C11
 2.481 with sigma of 0.01
 C1-C4
 2.78 with sigma of 0.01
 C6A-C3A
 2.78 with sigma of 0.01
 C2A-C5A
 2.78 with sigma of 0.01
 C11-C2A
 2.481 with sigma of 0.001
 C11-C6A
 2.481 with sigma of 0.001
 C6A-C2A
 2.408 with sigma of 0.001
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C4-C2 \\sim C4-C2A
 with sigma of 0.04
 C1-C6 \\sim C1-C6A
 with sigma of 0.02
 C4-C3 \\sim C4-C3A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C4-C5 \\sim C4-C5A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C1-C5 \\sim C1-C5A
 with sigma of 0.04
 C4-C6 \\sim C4-C6A
 with sigma of 0.04
 C6-C5 \\sim C6A-C5A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C6A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C1, C6, C5, C4, C3, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H51c)=Sof(H51d)=Sof(H11c)=Sof(H11d)=Sof(C53)=Sof(H53a)=Sof(H53b)=
 Sof(H53c)=Sof(C21)=Sof(H21a)=Sof(H21b)=Sof(H21c)=1-FVAR(1)
 Sof(H51a)=Sof(H51b)=Sof(H11a)=Sof(H11b)=Sof(C52)=Sof(H52a)=Sof(H52b)=
 Sof(H52c)=Sof(C14)=Sof(H14a)=Sof(H14b)=Sof(H14c)=FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C5A)=Sof(H5A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=
 Sof(H4b)=1-FVAR(2)
 Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=Sof(C6)=Sof(H6)=Sof(C5)=Sof(H5)=Sof(H4a)=
 FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25a,H25b), C84(H84a,H84b), C51(H51a,H51b), C51(H51c,H51d), C116(H11c,
 H11d), C116(H11a,H11b)
6.b Aromatic/amide H refined with riding coordinates:
 C100(H100), C103(H103), C76(H76), C38(H38), C60(H60), C39(H39), C29(H29),
 C107(H107), C104(H104), C98(H98), C17(H17), C35(H35), C101(H101), C33(H33),
 C36(H36), C94(H94), C42(H42), C59(H59), C32(H32), C130(H130), C126(H126),
 C120(H120), C31(H31), C56(H56), C65(H65), C123(H123), C124(H124), C58(H58),
 C66(H66), C57(H57), C62(H62), C63(H63), C122(H122), C121(H121), C30(H30),
 C129(H129), C97(H97), C64(H64), C127(H127), C128(H128), C12(H12), C96(H96),
 C95(H95), C13(H13), C72(H72), C68(H68), C71(H71), C92(H92), C6A(H6A), C5A(H5A),
  C3A(H3A), C2A(H2A), C69(H69), C90(H90), C91(H91), C88(H88), C9(H9), C10(H10),
 C89(H89), C3(H3), C2(H2), C6(H6), C5(H5), C4(H4b), C4(H4a)
6.c Fitted hexagon refined as free rotating group:
 C3(C2,C1,C6,C5,C4)
6.d Idealised Me refined as rotating group:
 C85(H85a,H85b,H85c), C26(H26a,H26b,H26c), C52(H52a,H52b,H52c), C53(H53a,H53b,
 H53c), C21(H21a,H21b,H21c), C14(H14a,H14b,H14c)
;
_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 3.461
_oxdiff_exptl_absorpt_empirical_full_min 0.513
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F22 F -0.03790(19) 0.62361(10) 0.25041(6) 0.0392(4) Uani 1 1 d . . . . .
F48 F 0.03743(19) -0.11205(10) 0.08182(7) 0.0419(4) Uani 1 1 d . . . . .
F21 F 0.09774(19) 0.69652(10) 0.32195(7) 0.0400(4) Uani 1 1 d . . . . .
F81 F 1.51538(19) 0.35710(10) 0.74541(7) 0.0451(5) Uani 1 1 d . . . . .
F47 F 0.00810(19) -0.00400(10) 0.05593(7) 0.0442(5) Uani 1 1 d . . . . .
F113 F 0.4915(2) -0.12533(11) 0.06789(7) 0.0453(5) Uani 1 1 d . . . . .
O109 O 0.3419(2) 0.07082(11) 0.09358(7) 0.0296(4) Uani 1 1 d . . . . .
F80 F 1.3797(2) 0.28103(10) 0.67496(8) 0.0532(5) Uani 1 1 d . . . . .
O73 O 1.1764(2) 0.32686(11) 0.61797(7) 0.0318(5) Uani 1 1 d . . . . .
O44 O -0.1639(2) 0.06693(11) 0.09638(8) 0.0363(5) Uani 1 1 d . . . . .
F112 F 0.4642(3) -0.01727(13) 0.04261(8) 0.0588(6) Uani 1 1 d . . . . .
O83 O 0.9657(2) 0.51754(12) 0.58608(8) 0.0402(5) Uani 1 1 d . . . . .
O24 O 0.5132(2) 0.46219(12) 0.41124(8) 0.0372(5) Uani 1 1 d . . . . .
O14 O 0.3142(2) 0.65522(12) 0.37079(8) 0.0417(5) Uani 1 1 d . . . . .
O54 O -0.3747(2) 0.20862(12) 0.18443(9) 0.0403(5) Uani 1 1 d . . . . .
O27 O 0.6305(3) 0.57370(15) 0.46963(9) 0.0543(6) Uani 1 1 d . . . . .
O118 O 0.1116(3) 0.20422(13) 0.17657(10) 0.0484(6) Uani 1 1 d . . . . .
O50 O -0.3306(3) 0.12523(13) 0.23991(9) 0.0509(6) Uani 1 1 d . . . . .
O86 O 0.8567(3) 0.41125(14) 0.52281(10) 0.0637(8) Uani 1 1 d . . . . .
O115 O 0.1876(4) 0.13717(19) 0.23796(10) 0.0757(10) Uani 1 1 d . . . . .
C102 C 0.2485(3) 0.29233(16) 0.00054(11) 0.0296(6) Uani 1 1 d . . . . .
C125 C 0.3767(3) -0.10764(16) 0.15869(11) 0.0297(6) Uani 1 1 d . . . . .
C99 C 0.2701(3) 0.18504(16) 0.07317(10) 0.0290(6) Uani 1 1 d . . . . .
C28 C 0.0925(3) 0.49897(16) 0.25326(11) 0.0292(6) Uani 1 1 d . . . . .
C19 C 0.1402(3) 0.57404(16) 0.29332(11) 0.0302(6) Uani 1 1 d . . . . .
C110 C 0.3934(3) -0.04857(16) 0.12095(11) 0.0312(6) Uani 1 1 d . . . . .
C55 C -0.2673(3) 0.34575(16) -0.03347(11) 0.0310(6) Uani 1 1 d . . . . .
C37 C -0.2516(3) 0.29103(15) 0.00575(11) 0.0296(6) Uani 1 1 d . . . . .
C106 C 0.2514(3) 0.11707(16) 0.15849(11) 0.0303(6) Uani 1 1 d . . . . .
C100 C 0.2770(3) 0.16450(16) 0.02051(11) 0.0308(6) Uani 1 1 d . . . . .
H100 H 0.289780 0.114278 0.009091 0.037 Uiso 1 1 calc R U . . .
C78 C 1.3464(3) 0.40710(16) 0.69719(11) 0.0301(6) Uani 1 1 d . . . . .
C93 C 1.3957(3) 0.48412(16) 0.73511(11) 0.0289(6) Uani 1 1 d . . . . .
C103 C 0.2436(3) 0.31257(16) 0.05354(11) 0.0315(6) Uani 1 1 d . . . . .
H103 H 0.233457 0.363364 0.065260 0.038 Uiso 1 1 calc R U . . .
C76 C 1.1575(3) 0.44935(16) 0.63669(10) 0.0305(6) Uani 1 1 d . . . . .
H76 H 1.173166 0.502680 0.653479 0.037 Uiso 1 1 calc R U . . .
C105 C 0.2836(3) 0.12866(15) 0.10998(11) 0.0282(6) Uani 1 1 d . . . . .
C38 C -0.1446(3) 0.25295(17) 0.00940(12) 0.0322(6) Uani 1 1 d . . . . .
H38 H -0.075368 0.264756 -0.012142 0.039 Uiso 1 1 calc R U . . .
C60 C -0.4055(3) 0.34389(17) -0.05883(11) 0.0342(7) Uani 1 1 d . . . . .
H60 H -0.487907 0.307939 -0.050668 0.041 Uiso 1 1 calc R U . . .
C39 C -0.1371(3) 0.19832(17) 0.04373(12) 0.0350(7) Uani 1 1 d . . . . .
H39 H -0.064502 0.172271 0.044926 0.042 Uiso 1 1 calc R U . . .
C77 C 1.2301(3) 0.39877(16) 0.65234(10) 0.0298(6) Uani 1 1 d . . . . .
C20 C 0.0715(3) 0.62830(16) 0.28900(11) 0.0325(6) Uani 1 1 d . . . . .
C75 C 1.0522(3) 0.40850(16) 0.59016(11) 0.0307(6) Uani 1 1 d . . . . .
C29 C -0.0523(3) 0.45276(17) 0.23923(11) 0.0334(6) Uani 1 1 d . . . . .
H29 H -0.121600 0.468565 0.255285 0.040 Uiso 1 1 calc R U . . .
C107 C 0.2933(3) 0.04857(16) 0.17184(11) 0.0307(6) Uani 1 1 d . . . . .
H107 H 0.285601 0.026188 0.203258 0.037 Uiso 1 1 calc R U . . .
C108 C 0.3458(3) 0.02158(16) 0.13141(11) 0.0293(6) Uani 1 1 d . . . . .
C104 C 0.2534(3) 0.25982(16) 0.08872(11) 0.0312(6) Uani 1 1 d . . . . .
H104 H 0.248566 0.274641 0.124215 0.037 Uiso 1 1 calc R U . . .
C98 C 1.4418(3) 0.55754(16) 0.71732(11) 0.0317(6) Uani 1 1 d . . . . .
H98 H 1.446562 0.558516 0.681364 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3363(3) 0.53343(18) 0.35242(11) 0.0327(6) Uani 1 1 d . . . . .
H17 H 0.322251 0.480290 0.335652 0.039 Uiso 1 1 calc R U . . .
C67 C 1.0013(3) 0.26076(17) 0.54023(11) 0.0319(6) Uani 1 1 d . . . . .
C35 C -0.3416(3) 0.22004(16) 0.07394(12) 0.0331(6) Uani 1 1 d . . . . .
H35 H -0.409153 0.209543 0.096226 0.040 Uiso 1 1 calc R U . . .
C101 C 0.2650(3) 0.21756(16) -0.01501(11) 0.0307(6) Uani 1 1 d . . . . .
H101 H 0.268077 0.202471 -0.050656 0.037 Uiso 1 1 calc R U . . .
C43 C -0.1605(3) 0.01683(16) 0.13376(13) 0.0370(7) Uani 1 1 d . . . . .
C34 C -0.2363(3) 0.18122(16) 0.07678(11) 0.0315(6) Uani 1 1 d . . . . .
C45 C -0.0973(3) -0.04799(17) 0.12630(13) 0.0375(7) Uani 1 1 d . . . . .
C119 C 0.2295(3) 0.34733(16) -0.03768(11) 0.0310(6) Uani 1 1 d . . . . .
C33 C 0.1921(3) 0.47468(16) 0.22962(11) 0.0321(6) Uani 1 1 d . . . . .
H33 H 0.291150 0.505653 0.238757 0.039 Uiso 1 1 calc R U . . .
C61 C -0.1210(3) -0.10875(16) 0.16271(12) 0.0353(7) Uani 1 1 d . . . . .
C36 C -0.3493(3) 0.27367(16) 0.03914(11) 0.0322(6) Uani 1 1 d . . . . .
H36 H -0.422449 0.299358 0.037812 0.039 Uiso 1 1 calc R U . . .
C74 C 1.0676(3) 0.33345(17) 0.57983(11) 0.0310(6) Uani 1 1 d . . . . .
C82 C 0.9475(3) 0.44326(17) 0.56196(12) 0.0381(7) Uani 1 1 d . . . . .
C70 C 0.8905(3) 0.12157(17) 0.46316(12) 0.0349(7) Uani 1 1 d . . . . .
C40 C -0.2265(3) 0.12283(16) 0.11245(12) 0.0343(7) Uani 1 1 d . . . . .
C41 C -0.2655(3) 0.10853(16) 0.15989(12) 0.0360(7) Uani 1 1 d . . . . .
C16 C 0.4413(3) 0.57511(19) 0.39892(11) 0.0349(7) Uani 1 1 d . . . . .
C18 C 0.2611(3) 0.58318(17) 0.33674(11) 0.0325(6) Uani 1 1 d . . . . .
C94 C 1.3936(3) 0.48403(19) 0.78828(11) 0.0358(7) Uani 1 1 d . . . . .
H94 H 1.362889 0.434475 0.801050 0.043 Uiso 1 1 calc R U . . .
C49 C -0.3277(3) 0.15390(17) 0.19397(12) 0.0376(7) Uani 1 1 d . . . . .
C42 C -0.2214(3) 0.03990(17) 0.17276(13) 0.0389(7) Uani 1 1 d . . . . .
H42 H -0.233078 0.015295 0.203162 0.047 Uiso 1 1 calc R U . . .
C111 C 0.4449(3) -0.06266(17) 0.07906(12) 0.0354(7) Uani 1 1 d . . . . .
C59 C -0.4238(4) 0.39386(18) -0.09576(12) 0.0390(7) Uani 1 1 d . . . . .
H59 H -0.518126 0.392184 -0.112606 0.047 Uiso 1 1 calc R U . . .
C32 C 0.1476(3) 0.40542(18) 0.19274(12) 0.0388(7) Uani 1 1 d . . . . .
H32 H 0.216886 0.389075 0.176942 0.047 Uiso 1 1 calc R U . . .
C130 C 0.4375(3) -0.08316(18) 0.21209(11) 0.0347(7) Uani 1 1 d . . . . .
H130 H 0.493175 -0.028697 0.224895 0.042 Uiso 1 1 calc R U . . .
C79 C 1.4081(3) 0.35109(16) 0.70526(12) 0.0372(7) Uani 1 1 d . . . . .
C46 C -0.0212(3) -0.05355(17) 0.08983(12) 0.0377(7) Uani 1 1 d . . . . .
C126 C 0.2969(3) -0.18764(17) 0.14091(13) 0.0380(7) Uani 1 1 d . . . . .
H126 H 0.254491 -0.204715 0.104548 0.046 Uiso 1 1 calc R U . . .
C120 C 0.2866(3) 0.43107(17) -0.02320(12) 0.0384(7) Uani 1 1 d . . . . .
H120 H 0.341514 0.453103 0.011388 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0047(3) 0.35984(17) 0.17858(13) 0.0405(7) Uani 1 1 d . . . . .
H31 H -0.024830 0.312492 0.153098 0.049 Uiso 1 1 calc R U . . .
C56 C -0.1483(3) 0.39883(17) -0.04627(12) 0.0364(7) Uani 1 1 d . . . . .
H56 H -0.053514 0.400920 -0.029708 0.044 Uiso 1 1 calc R U . . .
C65 C -0.0269(3) -0.18312(18) 0.22573(13) 0.0430(8) Uani 1 1 d . . . . .
H65 H 0.053125 -0.194666 0.245534 0.052 Uiso 1 1 calc R U . . .
C114 C 0.1777(4) 0.15894(18) 0.19033(12) 0.0390(7) Uani 1 1 d . . . . .
C123 C 0.1279(4) 0.36869(19) -0.12424(12) 0.0407(7) Uani 1 1 d . . . . .
H123 H 0.073498 0.347164 -0.158949 0.049 Uiso 1 1 calc R U . . .
C124 C 0.1510(3) 0.31719(18) -0.08886(11) 0.0343(7) Uani 1 1 d . . . . .
H124 H 0.112697 0.260618 -0.099767 0.041 Uiso 1 1 calc R U . . .
C58 C -0.3037(4) 0.44621(19) -0.10792(13) 0.0412(8) Uani 1 1 d . . . . .
H58 H -0.315497 0.480249 -0.133325 0.049 Uiso 1 1 calc R U . . .
C66 C -0.0045(3) -0.12641(17) 0.19217(13) 0.0394(7) Uani 1 1 d . . . . .
H66 H 0.091113 -0.099265 0.189175 0.047 Uiso 1 1 calc R U . . .
C57 C -0.1676(4) 0.44875(19) -0.08317(13) 0.0410(7) Uani 1 1 d . . . . .
H57 H -0.085618 0.485074 -0.091365 0.049 Uiso 1 1 calc R U . . .
C87 C 0.8389(3) 0.04940(18) 0.42134(13) 0.0395(7) Uani 1 1 d . . . . .
C62 C -0.2600(3) -0.14995(17) 0.16744(13) 0.0400(7) Uani 1 1 d . . . . .
H62 H -0.340360 -0.139085 0.147375 0.048 Uiso 1 1 calc R U . . .
C63 C -0.2828(4) -0.20631(18) 0.20082(14) 0.0433(8) Uani 1 1 d . . . . .
H63 H -0.378300 -0.233842 0.203705 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5391(3) 0.53960(19) 0.43072(12) 0.0382(7) Uani 1 1 d . . . . .
C122 C 0.1837(4) 0.45107(19) -0.10906(13) 0.0437(8) Uani 1 1 d . . . . .
H122 H 0.167102 0.486345 -0.133069 0.052 Uiso 1 1 calc R U . . .
C121 C 0.2641(4) 0.48183(19) -0.05854(13) 0.0443(8) Uani 1 1 d . . . . .
H121 H 0.304144 0.538434 -0.048157 0.053 Uiso 1 1 calc R U . . .
C30 C -0.0955(3) 0.38383(17) 0.20193(13) 0.0392(7) Uani 1 1 d . . . . .
H30 H -0.194557 0.352856 0.192321 0.047 Uiso 1 1 calc R U . . .
C129 C 0.4165(3) -0.1387(2) 0.24660(13) 0.0439(8) Uani 1 1 d . . . . .
H129 H 0.457738 -0.121795 0.283058 0.053 Uiso 1 1 calc R U . . .
C97 C 1.4807(3) 0.62899(18) 0.75190(13) 0.0421(8) Uani 1 1 d . . . . .
H97 H 1.509774 0.678889 0.739392 0.050 Uiso 1 1 calc R U . . .
C64 C -0.1655(4) -0.22285(19) 0.23035(14) 0.0451(8) Uani 1 1 d . . . . .
H64 H -0.180952 -0.261321 0.253574 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4232(3) 0.6494(2) 0.40890(13) 0.0427(8) Uani 1 1 d . . . . .
C25 C 0.6032(4) 0.42105(19) 0.44023(12) 0.0421(8) Uani 1 1 d . . . . .
H25A H 0.586923 0.420662 0.476579 0.050 Uiso 1 1 calc R U . . .
H25B H 0.706459 0.449068 0.442011 0.050 Uiso 1 1 calc R U . . .
C127 C 0.2781(4) -0.24279(19) 0.17522(14) 0.0463(8) Uani 1 1 d . . . . .
H127 H 0.225387 -0.297678 0.162358 0.056 Uiso 1 1 calc R U . . .
C128 C 0.3365(4) -0.2179(2) 0.22857(15) 0.0482(9) Uani 1 1 d . . . . .
H128 H 0.321386 -0.255212 0.252529 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6772(3) 0.8115(2) 0.51698(12) 0.0441(8) Uani 1 1 d . . . . .
H12 H 0.773412 0.825179 0.536621 0.053 Uiso 1 1 calc R U . . .
C96 C 1.4774(3) 0.6282(2) 0.80415(13) 0.0468(9) Uani 1 1 d . . . . .
H96 H 1.503614 0.677468 0.827648 0.056 Uiso 1 1 calc R U . . .
C95 C 1.4362(3) 0.5561(2) 0.82255(12) 0.0433(8) Uani 1 1 d . . . . .
H95 H 1.437069 0.555723 0.858952 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6251(3) 0.7429(2) 0.47923(12) 0.0436(8) Uani 1 1 d . . . . .
H13 H 0.685507 0.710507 0.473709 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4843(4) 0.7210(2) 0.44915(14) 0.0491(9) Uani 1 1 d . . . . .
C72 C 0.9326(5) 0.26345(19) 0.48976(12) 0.0557(10) Uani 1 1 d . . . . .
H72 H 0.922148 0.313000 0.480821 0.067 Uiso 1 1 calc R U . . .
C68 C 1.0094(4) 0.1876(2) 0.55153(14) 0.0568(10) Uani 1 1 d . . . . .
H68 H 1.053511 0.183577 0.586029 0.068 Uiso 1 1 calc R U . . .
C84 C 0.8683(4) 0.55846(19) 0.56212(16) 0.0512(9) Uani 1 1 d . . . . .
H84A H 0.766943 0.523845 0.556318 0.061 Uiso 1 1 calc R U . . .
H84B H 0.889532 0.571597 0.527790 0.061 Uiso 1 1 calc R U . . .
C71 C 0.8795(4) 0.19504(19) 0.45245(12) 0.0532(10) Uani 1 1 d . . . . .
H71 H 0.833611 0.198769 0.418115 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5930(3) 0.86120(17) 0.52718(13) 0.0510(9) Uani 1 1 d D . . . .
C92 C 0.7783(4) -0.02647(19) 0.43247(14) 0.0544(10) Uani 1 1 d . . . . .
H92 H 0.768949 -0.032778 0.467516 0.065 Uiso 1 1 calc R U . . .
C6A C 0.7897(3) 0.9805(3) 0.5777(2) 0.038(2) Uani 0.409(7) 1 d D U P A 2
H6A H 0.851972 0.966843 0.556886 0.045 Uiso 0.409(7) 1 calc R U P A 2
C5A C 0.8427(4) 1.0480(3) 0.6166(3) 0.054(2) Uani 0.409(7) 1 d D U P A 2
H5A H 0.941736 1.078838 0.623543 0.064 Uiso 0.409(7) 1 calc R U P A 2
C3A C 0.6036(4) 1.0259(6) 0.6322(4) 0.094(4) Uani 0.409(7) 1 d D U P A 2
H3A H 0.539457 1.041788 0.651085 0.113 Uiso 0.409(7) 1 calc R U P A 2
C2A C 0.5486(4) 0.9594(4) 0.5925(3) 0.061(3) Uani 0.409(7) 1 d D U P A 2
H2A H 0.447637 0.933145 0.581818 0.074 Uiso 0.409(7) 1 calc R U P A 2
C69 C 0.9546(4) 0.1192(2) 0.51376(15) 0.0636(12) Uani 1 1 d . . . . .
H69 H 0.961553 0.069193 0.523097 0.076 Uiso 1 1 calc R U . . .
C90 C 0.7470(4) -0.0861(2) 0.34290(16) 0.0571(10) Uani 1 1 d . . . . .
H90 H 0.718245 -0.132170 0.316437 0.069 Uiso 1 1 calc R U . . .
C91 C 0.7308(5) -0.0936(2) 0.39375(16) 0.0699(13) Uani 1 1 d . . . . .
H91 H 0.686994 -0.145088 0.402204 0.084 Uiso 1 1 calc R U . . .
C51 C -0.3898(5) 0.1656(2) 0.27762(14) 0.0621(11) Uani 1 1 d D . . . .
H51A H -0.418601 0.131462 0.304300 0.075 Uiso 0.555(6) 1 calc R U P B 1
H51B H -0.474784 0.179402 0.259862 0.075 Uiso 0.555(6) 1 calc R U P B 1
H51C H -0.471058 0.180566 0.257936 0.075 Uiso 0.445(6) 1 calc R U P B 2
H51D H -0.314607 0.216202 0.295246 0.075 Uiso 0.445(6) 1 calc R U P B 2
C85 C 0.8917(4) 0.6341(2) 0.59948(18) 0.0625(11) Uani 1 1 d . . . . .
H85A H 0.824339 0.662383 0.585536 0.094 Uiso 1 1 calc R U . . .
H85B H 0.991103 0.668876 0.603526 0.094 Uiso 1 1 calc R U . . .
H85C H 0.874972 0.620305 0.633790 0.094 Uiso 1 1 calc R U . . .
C26 C 0.5633(5) 0.3374(2) 0.41216(16) 0.0689(12) Uani 1 1 d . . . . .
H26A H 0.584220 0.338362 0.376843 0.103 Uiso 1 1 calc R U . . .
H26B H 0.460014 0.310918 0.409319 0.103 Uiso 1 1 calc R U . . .
H26C H 0.619276 0.307541 0.431770 0.103 Uiso 1 1 calc R U . . .
C88 C 0.8502(5) 0.0556(3) 0.37018(16) 0.0715(14) Uani 1 1 d . . . . .
H88 H 0.890044 0.107323 0.361284 0.086 Uiso 1 1 calc R U . . .
C9 C 0.3996(4) 0.7707(3) 0.45835(18) 0.0765(14) Uani 1 1 d . . . . .
H9 H 0.304309 0.757899 0.438006 0.092 Uiso 1 1 calc R U . . .
C10 C 0.4520(4) 0.8377(3) 0.49630(19) 0.0782(15) Uani 1 1 d . . . . .
H10 H 0.390890 0.869630 0.502003 0.094 Uiso 1 1 calc R U . . .
C89 C 0.8053(5) -0.0108(3) 0.33128(18) 0.0824(16) Uani 1 1 d . . . . .
H89 H 0.814868 -0.004408 0.296268 0.099 Uiso 1 1 calc R U . . .
C116 C 0.1100(7) 0.1695(3) 0.27255(18) 0.102(2) Uani 1 1 d D . . . .
H11C H 0.009313 0.134298 0.267643 0.123 Uiso 0.445(6) 1 calc R U P B 2
H11D H 0.109271 0.224328 0.266669 0.123 Uiso 0.445(6) 1 calc R U P B 2
H11A H 0.023232 0.176945 0.250964 0.123 Uiso 0.555(6) 1 calc R U P B 1
H11B H 0.076979 0.129890 0.295723 0.123 Uiso 0.555(6) 1 calc R U P B 1
C52 C -0.2631(7) 0.2429(3) 0.3032(2) 0.0481(17) Uani 0.555(6) 1 d D . P B 1
H52A H -0.288945 0.270714 0.332771 0.072 Uiso 0.555(6) 1 calc R U P B 1
H52B H -0.244434 0.278646 0.276993 0.072 Uiso 0.555(6) 1 calc R U P B 1
H52C H -0.176214 0.227997 0.315965 0.072 Uiso 0.555(6) 1 calc R U P B 1
C53 C -0.4453(11) 0.1179(5) 0.3211(3) 0.066(3) Uani 0.445(6) 1 d D . P B 2
H53A H -0.365048 0.105284 0.342542 0.099 Uiso 0.445(6) 1 calc R U P B 2
H53B H -0.520964 0.067721 0.304526 0.099 Uiso 0.445(6) 1 calc R U P B 2
H53C H -0.484721 0.150606 0.343547 0.099 Uiso 0.445(6) 1 calc R U P B 2
C21 C 0.2016(10) 0.1709(6) 0.3294(3) 0.062(3) Uani 0.445(6) 1 d D . P B 2
H21A H 0.303271 0.200231 0.331463 0.093 Uiso 0.445(6) 1 calc R U P B 2
H21B H 0.192779 0.115553 0.335391 0.093 Uiso 0.445(6) 1 calc R U P B 2
H21C H 0.164928 0.197689 0.356265 0.093 Uiso 0.445(6) 1 calc R U P B 2
C14 C 0.1920(10) 0.2427(5) 0.3037(4) 0.097(4) Uani 0.555(6) 1 d D . P B 1
H14A H 0.136233 0.259053 0.327987 0.146 Uiso 0.555(6) 1 calc R U P B 1
H14B H 0.216811 0.283750 0.281183 0.146 Uiso 0.555(6) 1 calc R U P B 1
H14C H 0.280765 0.236613 0.323854 0.146 Uiso 0.555(6) 1 calc R U P B 1
C3 C 0.6231(5) 1.0576(2) 0.60804(16) 0.075(2) Uani 0.591(7) 1 d DG U P A 1
H3 H 0.571776 1.095993 0.608737 0.090 Uiso 0.591(7) 1 calc R U P A 1
C2 C 0.5717(4) 0.9891(2) 0.56996(14) 0.061(2) Uani 0.591(7) 1 d DG U P A 1
H2 H 0.485323 0.980649 0.544624 0.073 Uiso 0.591(7) 1 calc R U P A 1
C1 C 0.6468(2) 0.93284(14) 0.56894(11) 0.0507(9) Uani 1 1 d DG U . . .
C6 C 0.7732(4) 0.9451(2) 0.60601(17) 0.080(3) Uani 0.591(7) 1 d DG U P A 1
H6 H 0.824439 0.906725 0.605309 0.096 Uiso 0.591(7) 1 calc R U P A 1
C5 C 0.8245(4) 1.0137(3) 0.64409(16) 0.081(3) Uani 0.591(7) 1 d DG U P A 1
H5 H 0.910894 1.022068 0.669422 0.097 Uiso 0.591(7) 1 calc R U P A 1
C4 C 0.7495(4) 1.06988(17) 0.64511(12) 0.0809(14) Uani 1 1 d DG U . . .
H4B H 0.784616 1.114171 0.673033 0.097 Uiso 0.409(7) 1 calc R U P A 2
H4A H 0.784565 1.116703 0.671138 0.097 Uiso 0.591(7) 1 calc R U P A 1
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
C105 O109 C108 108.4(2) . . ?
C74 O73 C77 107.9(2) . . ?
C40 O44 C43 108.3(2) . . ?
C82 O83 C84 115.8(2) . . ?
C23 O24 C25 115.3(2) . . ?
C15 O14 C18 108.0(2) . . ?
C49 O50 C51 116.0(3) . . ?
C114 O115 C116 116.0(3) . . ?
C103 C102 C119 120.7(3) . . ?
C101 C102 C103 117.8(2) . . ?
C101 C102 C119 121.5(3) . . ?
C130 C125 C110 120.9(2) . . ?
C126 C125 C110 120.1(3) . . ?
C126 C125 C130 119.0(3) . . ?
C100 C99 C105 119.4(3) . . ?
C104 C99 C100 118.3(2) . . ?
C104 C99 C105 122.3(2) . . ?
C29 C28 C19 120.6(3) . . ?
C33 C28 C19 120.4(3) . . ?
C33 C28 C29 119.0(3) . . ?
C20 C19 C28 119.9(3) . . ?
C20 C19 C18 122.3(3) . . ?
C18 C19 C28 117.9(2) . . ?
C108 C110 C125 117.8(2) . . ?
C111 C110 C125 119.8(3) . . ?
C111 C110 C108 122.3(3) . . ?
C60 C55 C37 119.5(2) . . ?
C56 C55 C37 122.1(3) . . ?
C56 C55 C60 118.4(3) . . ?
C38 C37 C55 122.1(3) . . ?
C38 C37 C36 117.6(3) . . ?
C36 C37 C55 120.3(3) . . ?
C105 C106 C107 106.5(2) . . ?
C105 C106 C114 129.6(3) . . ?
C107 C106 C114 123.7(3) . . ?
C101 C100 C99 120.2(3) . . ?
C77 C78 C93 117.2(2) . . ?
C79 C78 C93 119.7(3) . . ?
C79 C78 C77 123.2(3) . . ?
C98 C93 C78 120.1(2) . . ?
C94 C93 C78 120.9(2) . . ?
C94 C93 C98 118.9(3) . . ?
C104 C103 C102 121.0(3) . . ?
C77 C76 C75 107.6(2) . . ?
O109 C105 C99 114.7(2) . . ?
O109 C105 C106 108.7(2) . . ?
C106 C105 C99 136.6(3) . . ?
C39 C38 C37 121.4(3) . . ?
C59 C60 C55 121.0(3) . . ?
C38 C39 C34 120.3(3) . . ?
O73 C77 C78 118.8(2) . . ?
C76 C77 O73 109.3(2) . . ?
C76 C77 C78 131.9(3) . . ?
F22 C20 F21 108.0(2) . . ?
C19 C20 F22 125.0(3) . . ?
C19 C20 F21 127.0(3) . . ?
C76 C75 C82 124.0(3) . . ?
C74 C75 C76 106.6(3) . . ?
C74 C75 C82 129.3(3) . . ?
C30 C29 C28 120.2(3) . . ?
C108 C107 C106 107.3(2) . . ?
O109 C108 C110 118.6(2) . . ?
C107 C108 O109 109.1(2) . . ?
C107 C108 C110 132.2(3) . . ?
C103 C104 C99 121.2(3) . . ?
C97 C98 C93 120.2(3) . . ?
C18 C17 C16 107.5(3) . . ?
C72 C67 C74 122.0(3) . . ?
C68 C67 C74 120.6(3) . . ?
C68 C67 C72 117.3(3) . . ?
C36 C35 C34 120.8(3) . . ?
C100 C101 C102 121.5(3) . . ?
O44 C43 C45 119.4(3) . . ?
C42 C43 O44 109.2(3) . . ?
C42 C43 C45 131.5(3) . . ?
C39 C34 C40 119.2(3) . . ?
C35 C34 C39 118.5(3) . . ?
C35 C34 C40 122.3(3) . . ?
C43 C45 C61 116.5(3) . . ?
C46 C45 C43 122.7(3) . . ?
C46 C45 C61 120.8(3) . . ?
C120 C119 C102 121.2(3) . . ?
C124 C119 C102 120.8(3) . . ?
C124 C119 C120 118.0(3) . . ?
C32 C33 C28 120.2(3) . . ?
C66 C61 C45 120.9(3) . . ?
C62 C61 C45 120.6(3) . . ?
C62 C61 C66 118.5(3) . . ?
C35 C36 C37 121.4(3) . . ?
O73 C74 C67 113.5(2) . . ?
C75 C74 O73 108.6(2) . . ?
C75 C74 C67 137.8(3) . . ?
O83 C82 C75 110.3(2) . . ?
O86 C82 O83 123.1(3) . . ?
O86 C82 C75 126.5(3) . . ?
C71 C70 C87 121.2(3) . . ?
C69 C70 C87 122.3(3) . . ?
C69 C70 C71 116.4(3) . . ?
O44 C40 C34 114.6(3) . . ?
O44 C40 C41 109.2(2) . . ?
C41 C40 C34 136.2(3) . . ?
C40 C41 C49 129.9(3) . . ?
C40 C41 C42 105.7(3) . . ?
C42 C41 C49 124.2(3) . . ?
C17 C16 C23 124.8(3) . . ?
C15 C16 C17 106.4(3) . . ?
C15 C16 C23 128.7(3) . . ?
O14 C18 C19 118.0(2) . . ?
C17 C18 O14 109.1(2) . . ?
C17 C18 C19 132.8(3) . . ?
C95 C94 C93 120.1(3) . . ?
O54 C49 O50 121.9(3) . . ?
O54 C49 C41 127.7(3) . . ?
O50 C49 C41 110.4(3) . . ?
C43 C42 C41 107.6(3) . . ?
F112 C111 F113 108.5(2) . . ?
F112 C111 C110 126.7(3) . . ?
C110 C111 F113 124.8(3) . . ?
C58 C59 C60 119.7(3) . . ?
C31 C32 C33 121.0(3) . . ?
C129 C130 C125 119.8(3) . . ?
F80 C79 F81 108.2(2) . . ?
C78 C79 F81 124.7(3) . . ?
C78 C79 F80 127.0(3) . . ?
F47 C46 F48 109.1(3) . . ?
F47 C46 C45 126.6(3) . . ?
C45 C46 F48 124.2(3) . . ?
C127 C126 C125 121.0(3) . . ?
C121 C120 C119 120.8(3) . . ?
C32 C31 C30 119.2(3) . . ?
C57 C56 C55 120.3(3) . . ?
C64 C65 C66 120.0(3) . . ?
O118 C114 O115 122.9(3) . . ?
O118 C114 C106 127.0(3) . . ?
O115 C114 C106 110.0(3) . . ?
C122 C123 C124 120.2(3) . . ?
C123 C124 C119 121.0(3) . . ?
C57 C58 C59 119.9(3) . . ?
C65 C66 C61 120.7(3) . . ?
C58 C57 C56 120.8(3) . . ?
C92 C87 C70 121.4(3) . . ?
C88 C87 C70 121.4(3) . . ?
C88 C87 C92 117.2(3) . . ?
C63 C62 C61 121.0(3) . . ?
C62 C63 C64 119.9(3) . . ?
O24 C23 C16 110.9(3) . . ?
O27 C23 O24 122.9(3) . . ?
O27 C23 C16 126.3(3) . . ?
C123 C122 C121 119.5(3) . . ?
C120 C121 C122 120.6(3) . . ?
C31 C30 C29 120.4(3) . . ?
C128 C129 C130 120.8(3) . . ?
C96 C97 C98 120.4(3) . . ?
C65 C64 C63 119.8(3) . . ?
O14 C15 C16 109.0(3) . . ?
O14 C15 C8 113.4(3) . . ?
C16 C15 C8 137.6(3) . . ?
O24 C25 C26 107.8(3) . . ?
C126 C127 C128 119.8(3) . . ?
C129 C128 C127 119.6(3) . . ?
C13 C12 C11 122.3(3) . . ?
C97 C96 C95 120.1(3) . . ?
C96 C95 C94 120.3(3) . . ?
C12 C13 C8 120.6(3) . . ?
C13 C8 C15 123.1(3) . . ?
C9 C8 C15 119.1(3) . . ?
C9 C8 C13 117.8(3) . . ?
C71 C72 C67 120.7(3) . . ?
C67 C68 C69 121.4(3) . . ?
O83 C84 C85 106.8(3) . . ?
C70 C71 C72 122.3(3) . . ?
C12 C11 C10 115.8(3) . . ?
C12 C11 C1 122.3(3) . . ?
C10 C11 C1 121.8(3) . . ?
C87 C92 C91 121.5(4) . . ?
C1 C6A C5A 120.8(3) . . ?
C4 C5A C6A 119.3(3) . . ?
C2A C3A C4 122.3(3) . . ?
C3A C2A C1 117.5(3) . . ?
C70 C69 C68 121.8(3) . . ?
C89 C90 C91 118.8(3) . . ?
C90 C91 C92 120.1(4) . . ?
O50 C51 C52 103.7(4) . . ?
O50 C51 C53 117.0(4) . . ?
C87 C88 C89 122.0(4) . . ?
C10 C9 C8 120.9(4) . . ?
C9 C10 C11 122.6(3) . . ?
C90 C89 C88 120.3(4) . . ?
O115 C116 C21 102.3(4) . . ?
C14 C116 O115 113.5(6) . . ?
C2 C3 C4 120.0 . . ?
C1 C2 C3 120.0 . . ?
C6A C1 C11 119.66(11) . . ?
C6A C1 C2A 120.06(12) . . ?
C2A C1 C11 119.34(11) . . ?
C2 C1 C11 119.4(2) . . ?
C6 C1 C11 120.6(2) . . ?
C6 C1 C2 120.0 . . ?
C1 C6 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5A C4 C3A 118.9(2) . . ?
C5 C4 C3 120.0 . . ?
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
F22 C20 1.322(3) . ?
F48 C46 1.327(3) . ?
F21 C20 1.334(3) . ?
F81 C79 1.329(3) . ?
F47 C46 1.313(3) . ?
F113 C111 1.330(3) . ?
O109 C105 1.367(3) . ?
O109 C108 1.378(3) . ?
F80 C79 1.322(3) . ?
O73 C77 1.381(3) . ?
O73 C74 1.373(3) . ?
O44 C43 1.380(3) . ?
O44 C40 1.366(4) . ?
F112 C111 1.306(3) . ?
O83 C82 1.337(4) . ?
O83 C84 1.449(4) . ?
O24 C23 1.337(4) . ?
O24 C25 1.456(3) . ?
O14 C18 1.379(3) . ?
O14 C15 1.369(4) . ?
O54 C49 1.207(4) . ?
O27 C23 1.210(4) . ?
O118 C114 1.205(4) . ?
O50 C49 1.349(4) . ?
O50 C51 1.450(5) . ?
O86 C82 1.205(4) . ?
O115 C114 1.333(4) . ?
O115 C116 1.450(5) . ?
C102 C103 1.406(4) . ?
C102 C101 1.394(4) . ?
C102 C119 1.481(4) . ?
C125 C110 1.495(4) . ?
C125 C130 1.392(4) . ?
C125 C126 1.387(4) . ?
C99 C100 1.404(4) . ?
C99 C105 1.463(4) . ?
C99 C104 1.396(4) . ?
C28 C19 1.501(4) . ?
C28 C29 1.394(4) . ?
C28 C33 1.385(4) . ?
C19 C20 1.318(4) . ?
C19 C18 1.458(4) . ?
C110 C108 1.452(4) . ?
C110 C111 1.313(4) . ?
C55 C37 1.490(4) . ?
C55 C60 1.400(4) . ?
C55 C56 1.393(4) . ?
C37 C38 1.395(4) . ?
C37 C36 1.400(4) . ?
C106 C105 1.379(4) . ?
C106 C107 1.431(4) . ?
C106 C114 1.465(4) . ?
C100 C101 1.392(4) . ?
C78 C93 1.495(4) . ?
C78 C77 1.456(4) . ?
C78 C79 1.309(4) . ?
C93 C98 1.394(4) . ?
C93 C94 1.393(4) . ?
C103 C104 1.378(4) . ?
C76 C77 1.340(4) . ?
C76 C75 1.429(4) . ?
C38 C39 1.385(4) . ?
C60 C59 1.389(4) . ?
C39 C34 1.404(4) . ?
C75 C74 1.372(4) . ?
C75 C82 1.471(4) . ?
C29 C30 1.386(4) . ?
C107 C108 1.354(4) . ?
C98 C97 1.383(4) . ?
C17 C16 1.430(4) . ?
C17 C18 1.346(4) . ?
C67 C74 1.468(4) . ?
C67 C72 1.387(4) . ?
C67 C68 1.365(4) . ?
C35 C34 1.390(4) . ?
C35 C36 1.380(4) . ?
C43 C45 1.454(4) . ?
C43 C42 1.351(5) . ?
C34 C40 1.464(4) . ?
C45 C61 1.495(4) . ?
C45 C46 1.322(5) . ?
C119 C120 1.402(4) . ?
C119 C124 1.392(4) . ?
C33 C32 1.383(4) . ?
C61 C66 1.398(4) . ?
C61 C62 1.392(4) . ?
C70 C87 1.490(4) . ?
C70 C71 1.375(4) . ?
C70 C69 1.374(5) . ?
C40 C41 1.385(4) . ?
C41 C49 1.456(5) . ?
C41 C42 1.440(4) . ?
C16 C23 1.475(4) . ?
C16 C15 1.369(4) . ?
C94 C95 1.384(4) . ?
C59 C58 1.387(4) . ?
C32 C31 1.375(4) . ?
C130 C129 1.389(4) . ?
C126 C127 1.379(4) . ?
C120 C121 1.378(4) . ?
C31 C30 1.385(5) . ?
C56 C57 1.390(4) . ?
C65 C66 1.387(4) . ?
C65 C64 1.382(5) . ?
C123 C124 1.390(4) . ?
C123 C122 1.381(4) . ?
C58 C57 1.374(5) . ?
C87 C92 1.379(5) . ?
C87 C88 1.373(5) . ?
C62 C63 1.380(4) . ?
C63 C64 1.395(5) . ?
C122 C121 1.385(5) . ?
C129 C128 1.377(5) . ?
C97 C96 1.372(5) . ?
C15 C8 1.461(4) . ?
C25 C26 1.484(5) . ?
C127 C128 1.387(5) . ?
C12 C13 1.385(4) . ?
C12 C11 1.399(5) . ?
C96 C95 1.377(5) . ?
C13 C8 1.400(4) . ?
C8 C9 1.398(5) . ?
C72 C71 1.378(4) . ?
C68 C69 1.385(4) . ?
C84 C85 1.500(5) . ?
C11 C10 1.408(5) . ?
C11 C1 1.4826(17) . ?
C92 C91 1.384(5) . ?
C6A C5A 1.3894(10) . ?
C6A C1 1.3886(10) . ?
C5A C4 1.3875(10) . ?
C3A C2A 1.3906(10) . ?
C3A C4 1.3916(10) . ?
C2A C1 1.3908 . ?
C90 C91 1.380(6) . ?
C90 C89 1.369(6) . ?
C51 C52 1.557(6) . ?
C51 C53 1.561(7) . ?
C88 C89 1.379(5) . ?
C9 C10 1.370(5) . ?
C116 C21 1.594(7) . ?
C116 C14 1.393(7) . ?
C3 C2 1.3900 . ?
C3 C4 1.3900 . ?
C2 C1 1.3900 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
