#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:12:09 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240325.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_7240325
loop_
_publ_author_name
'Shi, Lijun'
'Liu, Ying'
'Wang, Caixia'
'Yuan, Xinxin'
'Liu, Xiaobiao'
'Wu, Lulu'
'Pan, Zhenliang'
'Yu, Qicheng'
'Xu, Cuilian'
'Yang, Guoyu'
_publ_section_title
;
 Synthesis of 1-(β-coumarinyl)-1-(β-indolyl)trifluoroethanols through
 regioselective Friedel--Crafts alkylation of indoles with
 β-(trifluoroacetyl)coumarins catalyzed by Sc(OTf)3
;
_journal_issue                   24
_journal_name_full               'RSC Advances'
_journal_page_first              13929
_journal_page_last               13935
_journal_paper_doi               10.1039/D0RA01237H
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C27 H20 F3 N O5'
_chemical_formula_sum            'C34 H26 F3 N O5'
_chemical_formula_weight         585.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-08-30 deposited with the CCDC.	2020-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.054(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.1710(10)
_cell_length_b                   8.6836(3)
_cell_length_c                   32.4701(14)
_cell_measurement_reflns_used    3765
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.5050
_cell_measurement_theta_min      4.1900
_cell_volume                     5834.0(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00  -12.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
  2 omega   61.00  106.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega   31.00   77.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega    5.00   50.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -42.0000 -168.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   61.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   59.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000    0.0000 180

#__ type_ start__ end____ width___ exp.time_
  7 omega  -26.00    6.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
  8 omega   10.00   36.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   19.00   45.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega    8.00   65.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000 -120.0000 114

#__ type_ start__ end____ width___ exp.time_
 11 omega   77.00  102.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
 12 omega   57.00   83.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   19.00   71.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
 14 omega   61.00  109.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
 15 omega   14.00   53.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
 16 omega  138.00  165.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   90.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  112.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 146

#__ type_ start__ end____ width___ exp.time_
 19 omega   58.00   98.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 80

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   91.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 106

#__ type_ start__ end____ width___ exp.time_
 21 omega   61.00   87.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 22 omega  101.00  128.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 23 omega   98.00  176.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 156

#__ type_ start__ end____ width___ exp.time_
 24 omega   38.00  105.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 134

#__ type_ start__ end____ width___ exp.time_
 25 omega  102.00  162.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 120

#__ type_ start__ end____ width___ exp.time_
 26 omega   53.00   79.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 27 omega  104.00  169.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0110716000
_diffrn_orient_matrix_UB_12      -0.1754274000
_diffrn_orient_matrix_UB_13      -0.0014080000
_diffrn_orient_matrix_UB_21      -0.0721539000
_diffrn_orient_matrix_UB_22      0.0248732000
_diffrn_orient_matrix_UB_23      -0.0272608000
_diffrn_orient_matrix_UB_31      0.0145597000
_diffrn_orient_matrix_UB_32      -0.0101716000
_diffrn_orient_matrix_UB_33      -0.0428790000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            13560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.064
_diffrn_reflns_theta_max         67.064
_diffrn_reflns_theta_min         4.221
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             2432
_refine_diff_density_max         3.966
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.354
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.354
_refine_ls_R_factor_all          0.2465
_refine_ls_R_factor_gt           0.2308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5210
_refine_ls_wR_factor_ref         0.5449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3872
_reflns_number_total             5221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra01237h2.cif
_cod_data_source_block           20180138
_cod_depositor_comments
'Adding full bibliography for 7240324--7240325.cif.'
_cod_original_cell_volume        5833.9(5)
_cod_database_code               7240325
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C40H30O5F2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9), C10(H10), C12(H12), C16(H16), C17(H17), C18(H18),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), N1(H1A)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3002(3) 0.1572(7) 0.3490(2) 0.0692(15) Uani 1 1 d . . . . .
C2 C 0.3985(3) 0.0906(8) 0.41934(19) 0.0748(16) Uani 1 1 d . . . . .
C3 C 0.3662(3) 0.1977(7) 0.38444(18) 0.0656(14) Uani 1 1 d . . . . .
C4 C 0.3941(3) 0.3355(7) 0.38363(19) 0.0687(14) Uani 1 1 d . . . . .
H4 H 0.3737 0.4044 0.3609 0.082 Uiso 1 1 calc R . . . .
C5 C 0.4546(3) 0.3779(8) 0.4171(2) 0.0713(15) Uani 1 1 d . . . . .
C6 C 0.4845(3) 0.2740(8) 0.4499(2) 0.0731(16) Uani 1 1 d . . . . .
C7 C 0.5414(3) 0.3017(9) 0.4839(2) 0.0778(17) Uani 1 1 d . . . . .
H7 H 0.5594 0.2288 0.5059 0.093 Uiso 1 1 calc R . . . .
C8 C 0.5714(4) 0.4423(10) 0.4845(2) 0.0844(19) Uani 1 1 d . . . . .
C9 C 0.5428(4) 0.5498(11) 0.4510(3) 0.098(2) Uani 1 1 d . . . . .
H9 H 0.5629 0.6441 0.4515 0.118 Uiso 1 1 calc R . . . .
C10 C 0.4855(4) 0.5179(10) 0.4175(3) 0.092(2) Uani 1 1 d . . . . .
H10 H 0.4674 0.5893 0.3950 0.111 Uiso 1 1 calc R . . . .
C11 C 0.2474(3) 0.2250(10) 0.3640(2) 0.0830(19) Uani 1 1 d . . . . .
C12 C 0.2500(3) 0.3135(8) 0.2770(2) 0.0701(15) Uani 1 1 d . . . . .
H12 H 0.2182 0.3637 0.2843 0.084 Uiso 1 1 calc R . . . .
C13 C 0.2943(3) 0.2158(7) 0.30364(18) 0.0609(13) Uani 1 1 d . . . . .
C14 C 0.3344(3) 0.1646(6) 0.27976(18) 0.0624(13) Uani 1 1 d . . . . .
C15 C 0.3097(3) 0.2380(7) 0.23829(19) 0.0679(14) Uani 1 1 d . . . . .
C16 C 0.3353(4) 0.2164(9) 0.2055(2) 0.0829(19) Uani 1 1 d . . . . .
H16 H 0.3174 0.2634 0.1780 0.099 Uiso 1 1 calc R . . . .
C17 C 0.3882(4) 0.1228(10) 0.2156(3) 0.092(2) Uani 1 1 d . . . . .
H17 H 0.4073 0.1080 0.1947 0.111 Uiso 1 1 calc R . . . .
C18 C 0.4148(4) 0.0466(9) 0.2573(3) 0.0844(19) Uani 1 1 d . . . . .
H18 H 0.4502 -0.0185 0.2630 0.101 Uiso 1 1 calc R . . . .
C19 C 0.3880(3) 0.0702(7) 0.2887(2) 0.0699(15) Uani 1 1 d . . . . .
C20 C 0.4739(3) -0.0691(8) 0.3443(3) 0.0822(18) Uani 1 1 d . . . . .
H20A H 0.4902 -0.0762 0.3763 0.099 Uiso 1 1 calc R . . . .
H20B H 0.5038 -0.0065 0.3359 0.099 Uiso 1 1 calc R . . . .
C21 C 0.4712(3) -0.2294(8) 0.3250(2) 0.0751(16) Uani 1 1 d . . . . .
C22 C 0.4137(4) -0.3098(10) 0.3068(3) 0.091(2) Uani 1 1 d . . . . .
H22 H 0.3751 -0.2625 0.3047 0.109 Uiso 1 1 calc R . . . .
C23 C 0.4128(5) -0.4546(10) 0.2921(3) 0.101(3) Uani 1 1 d . . . . .
H23 H 0.3735 -0.5061 0.2805 0.121 Uiso 1 1 calc R . . . .
C24 C 0.4681(7) -0.5282(12) 0.2938(4) 0.126(4) Uani 1 1 d . . . . .
H24 H 0.4671 -0.6286 0.2837 0.151 Uiso 1 1 calc R . . . .
C25 C 0.5288(6) -0.4434(13) 0.3122(4) 0.118(3) Uani 1 1 d . . . . .
H25 H 0.5675 -0.4889 0.3138 0.142 Uiso 1 1 calc R . . . .
C26 C 0.5281(4) -0.2993(10) 0.3269(3) 0.096(2) Uani 1 1 d . . . . .
H26 H 0.5667 -0.2454 0.3387 0.115 Uiso 1 1 calc R . . . .
C27 C 0.6618(4) 0.3749(13) 0.5485(3) 0.112(3) Uani 1 1 d . . . . .
H27A H 0.7018 0.4183 0.5677 0.168 Uiso 1 1 calc GR . . . .
H27B H 0.6705 0.2851 0.5343 0.168 Uiso 1 1 calc GR . . . .
H27C H 0.6357 0.3466 0.5653 0.168 Uiso 1 1 calc GR . . . .
F1 F 0.1883(2) 0.1888(7) 0.33754(16) 0.1034(16) Uani 1 1 d . . . . .
F2 F 0.2493(2) 0.3799(6) 0.36549(16) 0.0983(14) Uani 1 1 d . . . . .
F3 F 0.2537(3) 0.1770(7) 0.40424(16) 0.1097(17) Uani 1 1 d . . . . .
N1 N 0.2590(3) 0.3273(6) 0.23800(17) 0.0713(13) Uani 1 1 d . . . . .
H1A H 0.2361 0.3840 0.2163 0.086 Uiso 1 1 calc R . . . .
O1 O 0.2886(2) -0.0030(5) 0.34635(14) 0.0759(12) Uani 1 1 d . . . . .
H1 H 0.2946 -0.0377 0.3246 0.114 Uiso 1 1 calc GR . . . .
O2 O 0.3795(3) -0.0368(7) 0.42391(18) 0.1006(19) Uani 1 1 d . . . . .
O3 O 0.4553(2) 0.1326(6) 0.45067(15) 0.0811(13) Uani 1 1 d . . . . .
O4 O 0.6276(3) 0.4873(7) 0.5154(2) 0.1027(18) Uani 1 1 d . . . . .
O5 O 0.4114(2) 0.0052(6) 0.32962(14) 0.0777(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C11 C1 C3 107.7(5) . . ?
C13 C1 C3 111.9(5) . . ?
C13 C1 C11 111.6(6) . . ?
O1 C1 C3 112.0(5) . . ?
O1 C1 C11 104.8(5) . . ?
O1 C1 C13 108.6(5) . . ?
O2 C2 C3 126.1(6) . . ?
O2 C2 O3 115.1(6) . . ?
O3 C2 C3 118.8(6) . . ?
C2 C3 C1 120.5(5) . . ?
C4 C3 C1 120.4(5) . . ?
C4 C3 C2 119.0(5) . . ?
C3 C4 C5 121.4(6) . . ?
C6 C5 C4 118.5(6) . . ?
C6 C5 C10 118.0(6) . . ?
C10 C5 C4 123.4(6) . . ?
C5 C6 O3 119.8(6) . . ?
C7 C6 C5 124.0(6) . . ?
C7 C6 O3 116.1(6) . . ?
C6 C7 C8 117.7(7) . . ?
C7 C8 C9 119.7(6) . . ?
O4 C8 C7 125.2(7) . . ?
O4 C8 C9 115.1(7) . . ?
C10 C9 C8 120.9(8) . . ?
C9 C10 C5 119.6(8) . . ?
F1 C11 C1 113.2(6) . . ?
F1 C11 F2 105.8(7) . . ?
F1 C11 F3 107.1(6) . . ?
F2 C11 C1 112.2(6) . . ?
F3 C11 C1 111.5(7) . . ?
F3 C11 F2 106.7(6) . . ?
C13 C12 N1 109.6(6) . . ?
C12 C13 C1 128.3(5) . . ?
C12 C13 C14 107.3(5) . . ?
C14 C13 C1 124.3(5) . . ?
C15 C14 C13 105.7(5) . . ?
C19 C14 C13 135.8(5) . . ?
C19 C14 C15 118.5(6) . . ?
C16 C15 C14 123.0(6) . . ?
N1 C15 C14 107.5(5) . . ?
N1 C15 C16 129.4(6) . . ?
C17 C16 C15 116.7(6) . . ?
C16 C17 C18 121.9(6) . . ?
C19 C18 C17 119.6(7) . . ?
C18 C19 C14 120.1(6) . . ?
O5 C19 C14 116.5(5) . . ?
O5 C19 C18 123.3(6) . . ?
O5 C20 C21 112.5(6) . . ?
C22 C21 C20 122.2(7) . . ?
C26 C21 C20 119.0(7) . . ?
C26 C21 C22 118.8(8) . . ?
C23 C22 C21 121.3(9) . . ?
C22 C23 C24 121.6(9) . . ?
C23 C24 C25 117.5(9) . . ?
C26 C25 C24 119.3(10) . . ?
C25 C26 C21 121.4(9) . . ?
C12 N1 C15 109.9(5) . . ?
C2 O3 C6 122.4(5) . . ?
C8 O4 C27 117.1(7) . . ?
C19 O5 C20 119.4(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
C1 C3 1.542(8) . ?
C1 C11 1.535(10) . ?
C1 C13 1.521(8) . ?
C1 O1 1.411(7) . ?
C2 C3 1.442(9) . ?
C2 O2 1.212(8) . ?
C2 O3 1.355(8) . ?
C3 C4 1.352(9) . ?
C4 C5 1.439(9) . ?
C5 C6 1.370(10) . ?
C5 C10 1.394(10) . ?
C6 C7 1.367(9) . ?
C6 O3 1.393(8) . ?
C7 C8 1.387(11) . ?
C8 C9 1.400(12) . ?
C8 O4 1.347(8) . ?
C9 C10 1.371(10) . ?
C11 F1 1.321(8) . ?
C11 F2 1.346(10) . ?
C11 F3 1.331(9) . ?
C12 C13 1.350(9) . ?
C12 N1 1.358(8) . ?
C13 C14 1.444(8) . ?
C14 C15 1.410(8) . ?
C14 C19 1.386(9) . ?
C15 C16 1.388(10) . ?
C15 N1 1.362(9) . ?
C16 C17 1.366(11) . ?
C17 C18 1.430(10) . ?
C18 C19 1.368(10) . ?
C19 O5 1.363(7) . ?
C20 C21 1.518(11) . ?
C20 O5 1.445(8) . ?
C21 C22 1.385(11) . ?
C21 C26 1.381(11) . ?
C22 C23 1.342(13) . ?
C23 C24 1.367(17) . ?
C24 C25 1.459(17) . ?
C25 C26 1.341(13) . ?
C27 O4 1.448(12) . ?
