#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:00:06 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575286.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_1575286
loop_
_publ_author_name
'Pal, Prasanta'
'Bulgarevich, Kirill'
'Hanaki, Ryota'
'Kawabata, Kohsuke'
'Takimiya, Kazuo'
_publ_section_title
;
 Extension of the π-conjugated core of methylchalcogenolated
 polycyclic aromatic hydrocarbons: synthesis and characterization of
 1,4,7,10-tetrakis(methylthio)- and tetramethoxy-coronene.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15368
_journal_page_last               15377
_journal_paper_doi               10.1039/d5sc03215f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C26 H20 O4'
_chemical_formula_sum            'C26 H20 O4'
_chemical_formula_weight         396.42
_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             2023-10-05
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                85.8795(11)
_cell_angle_beta                 75.9202(14)
_cell_angle_gamma                79.8080(14)
_cell_formula_units_Z            8
_cell_length_a                   10.9472(2)
_cell_length_b                   18.8237(3)
_cell_length_c                   19.0718(2)
_cell_measurement_reflns_used    31319
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      77.3550
_cell_measurement_theta_min      3.3020
_cell_volume                     3750.14(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -37.00   0.50    0.20    --  -47.91 -50.00 150.00  166
  2  ω    -58.00  24.00   0.50    0.20    --  -47.91  50.00 -62.00  164
  3  ω    -23.00  54.00   0.50    0.20    --   47.91 -50.00 150.00  154
  4  ω     37.00 120.00   0.50    0.20    --   47.91  50.00 -62.00  166
  5  ω   -169.00 -86.00   0.50    1.00    --  -97.00 -50.00 150.00  166
  6  ω    -59.00 -25.00   0.50    1.00    --  -97.00  50.00 -62.00   68
  7  ω     94.00 175.00   0.50    1.00    --  104.77  50.00 -62.00  162
  8  ω    -28.00  26.00   0.50    0.20    --  -47.91  19.00  60.00  108
  9  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00  30.00   96
 10  ω    -23.00  61.00   0.50    0.20    --   47.91 -57.00 -30.00  168
 11  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00 150.00   96
 12  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00   0.00   96
 13  ω   -111.00 -28.00   0.50    1.00    --  -97.00 125.00 120.00  166
 14  ω   -169.00 -77.00   0.50    1.00    --  -97.00 -75.00 -50.80  184
 15  ω   -111.00 -28.00   0.50    1.00    --  -97.00 125.00  30.00  166
 16  ω   -111.00 -28.00   0.50    1.00    --  -97.00 125.00-120.00  166
 17  ω   -169.00 -77.00   0.50    1.00    --  -97.00 -75.00-149.49  184
 18  ω   -109.00 -25.00   0.50    1.00    --  -97.00  77.00 120.00  168
 19  ω    -68.00 -25.00   0.50    1.00    --  -97.00  57.00  60.00   86
 20  ω   -169.00 -84.00   0.50    1.00    --  -97.00 -56.00-122.59  170
 21  ω   -166.00 -82.00   0.50    1.00    --  -97.00-125.00 120.00  168
 22  ω   -111.00 -28.00   0.50    1.00    --  -97.00 125.00  60.00  166
 23  ω   -169.00 -86.00   0.50    1.00    --  -97.00 -52.00  20.88  166
 24  ω     37.00 109.00   0.50    1.00    --  104.77-114.00-134.84  144
 25  ω     36.00 111.00   0.50    1.00    --  104.77-125.00  30.00  150
 26  ω     35.00 106.00   0.50    1.00    --  104.77 -99.00  90.00  142
 27  ω     35.00 106.00   0.50    1.00    --  104.77 -99.00-120.00  142
 28  ω     35.00 106.00   0.50    1.00    --  104.77 -99.00 -30.00  142
 29  ω     33.00  64.00   0.50    1.00    --  104.77 -57.00 -30.00   62
 30  ω     35.00 106.00   0.50    1.00    --  104.77 -99.00 150.00  142
 31  ω     35.00 106.00   0.50    1.00    --  104.77 -99.00 -90.00  142
 32  ω     33.00  64.00   0.50    1.00    --  104.77 -57.00   0.00   62
 33  ω     97.00 175.00   0.50    1.00    --  104.77  37.00-120.00  156
 34  ω     44.00 106.00   0.50    1.00    --  104.77 -99.00   0.00  124
 35  ω     36.00 107.00   0.50    1.00    --  104.77-125.00-120.00  142
 36  ω     33.00  58.00   0.50    1.00    --  104.77 -57.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1195934000
_diffrn_orient_matrix_UB_12      -0.0365761000
_diffrn_orient_matrix_UB_13      0.0217816000
_diffrn_orient_matrix_UB_21      0.0364247000
_diffrn_orient_matrix_UB_22      -0.0356503000
_diffrn_orient_matrix_UB_23      -0.0741090000
_diffrn_orient_matrix_UB_31      0.0775461000
_diffrn_orient_matrix_UB_32      -0.0656695000
_diffrn_orient_matrix_UB_33      0.0312676000
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71916
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.644
_diffrn_reflns_theta_min         2.386
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         15224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0503
_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)+(0.0693P)²+1.6508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11678
_reflns_number_total             15224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03215f2.cif
_cod_data_source_block           231005_mo-benzoperylene_prism_200k_auto
_cod_depositor_comments
'Adding full bibliography for 1575279--1575293.cif.'
_cod_original_cell_volume        3750.11(11)
_cod_database_code               1575286
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     ' '
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H11(0.25) H49(0.4) H65(0.75) H35(0.6) H17(0.75) H41(0.4) H84(0.25)
 H32(0.6) H72(0.25) H14(0.25) H4(0.75) H77(0.75) H111(0.4) H103(0.6) H97(0.4)
 H106(0.6) C13(0.75) H13(0.75) C12(0.75) H12(0.75) C86(0.75) H86(0.75)
 C85(0.75) H85(0.75) C62(0.75) H62A(0.75) H62B(0.75) H62C(0.75) C48(0.6)
 H48(0.6) C110(0.6) H110(0.6) C109(0.6) H109(0.6) C47(0.6) H47(0.6) C104(0.4)
 H104(0.4) C105(0.4) H105(0.4) C33(0.4) H33(0.4) C34(0.4) H34(0.4) C23(0.25)
 H23(0.25) C25(0.25) H25(0.25) C27(0.25) H27(0.25) C29(0.25) H29(0.25)
 C55(0.25) H55A(0.25) H55B(0.25) H55C(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C49(H49), C65(H65), C35(H35), C19(H19), C17(H17), C41(H41),
 C16(H16), C67(H67), C37(H37), C84(H84), C51(H51), C32(H32), C72(H72), C53(H53),
  C14(H14), C4(H4), C21(H21), C82(H82), C39(H39), C113(H113), C77(H77), C2(H2),
 C111(H111), C74(H74), C103(H103), C79(H79), C101(H101), C115(H115), C97(H97),
 C106(H106), C13(H13), C12(H12), C99(H99), C86(H86), C85(H85), C48(H48),
 C110(H110), C109(H109), C47(H47), C104(H104), C105(H105), C33(H33), C34(H34),
 C23(H23), C25(H25), C27(H27), C29(H29)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C56(H56A,H56B,H56C), C92(H92A,H92B,H92C), C30(H30A,H30B,
 H30C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C60(H60A,H60B,H60C), C58(H58A,
 H58B,H58C), C90(H90A,H90B,H90C), C118(H11A,H11B,H11C), C81(H81A,H81B,H81C),
 C88(H88A,H88B,H88C), C124(H12A,H12B,H12C), C62(H62A,H62B,H62C), C120(H12D,H12E,
 H12F), C122(H12G,H12H,H12I), C55(H55A,H55B,H55C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.575
_oxdiff_exptl_absorpt_empirical_full_min 0.666
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
O25 O -0.92866(13) 0.62935(7) 0.59221(8) 0.0461(3) Uani 1 1 d . . . . .
O55 O 0.29998(14) 0.02293(8) 0.64631(7) 0.0473(3) Uani 1 1 d . . . . .
O91 O 0.26276(14) 0.13485(7) 0.08710(8) 0.0470(3) Uani 1 1 d . . . . .
O23 O -0.26784(13) 0.68802(7) 0.52793(8) 0.0461(3) Uani 1 1 d . . . . .
O61 O -0.27210(15) 0.17157(8) 0.30299(7) 0.0489(3) Uani 1 1 d . . . . .
O27 O -0.07796(14) 0.33052(7) 0.60755(9) 0.0499(3) Uani 1 1 d . . . . .
O57 O -0.38745(14) 0.09878(8) 0.67297(7) 0.0501(3) Uani 1 1 d . . . . .
O29 O -0.73638(14) 0.26742(7) 0.66440(9) 0.0523(4) Uani 1 1 d . . . . .
O59 O 0.41317(13) 0.09814(9) 0.28109(7) 0.0523(4) Uani 1 1 d . . . . .
O89 O -0.39594(14) -0.17980(8) 0.10791(8) 0.0535(4) Uani 1 1 d . . . . .
O87 O -0.38186(14) 0.17972(8) 0.02845(9) 0.0547(4) Uani 1 1 d . . . . .
O80 O 0.24535(15) -0.22646(8) 0.17317(9) 0.0572(4) Uani 1 1 d . . . . .
O117 O 0.52592(15) 0.44883(8) -0.13114(8) 0.0560(4) Uani 1 1 d . . . . .
O123 O -0.32581(15) 0.36529(8) 0.17446(8) 0.0563(4) Uani 1 1 d . . . . .
O119 O -0.10632(17) 0.44215(10) -0.19065(8) 0.0628(4) Uani 1 1 d . . . . .
O121 O 0.31573(18) 0.35146(11) 0.22662(8) 0.0725(5) Uani 1 1 d . . . . .
C7 C -0.54342(17) 0.55269(9) 0.58247(9) 0.0335(4) Uani 1 1 d . . . . .
C9 C -0.37170(18) 0.45093(9) 0.59458(9) 0.0347(4) Uani 1 1 d . . . . .
C43 C 0.03540(18) 0.11018(9) 0.39980(9) 0.0347(4) Uani 1 1 d . . . . .
C8 C -0.41149(18) 0.52575(9) 0.57857(9) 0.0345(4) Uani 1 1 d . . . . .
C46 C -0.01157(18) 0.08175(9) 0.55162(9) 0.0357(4) Uani 1 1 d . . . . .
C45 C 0.11693(18) 0.07552(9) 0.51011(9) 0.0351(4) Uani 1 1 d . . . . .
C5 C -0.59568(18) 0.42960(9) 0.61630(9) 0.0356(4) Uani 1 1 d . . . . .
C69 C -0.06274(18) 0.05137(9) 0.08238(9) 0.0370(4) Uani 1 1 d . . . . .
C31 C -0.11737(18) 0.10142(9) 0.51889(9) 0.0357(4) Uani 1 1 d . . . . .
C10 C -0.46466(18) 0.40386(9) 0.61376(9) 0.0352(4) Uani 1 1 d . . . . .
C6 C -0.63699(18) 0.50633(9) 0.60076(9) 0.0351(4) Uani 1 1 d . . . . .
C20 C -0.58228(18) 0.62706(9) 0.56779(9) 0.0356(4) Uani 1 1 d . . . . .
C38 C 0.05965(18) 0.12523(9) 0.32402(9) 0.0367(4) Uani 1 1 d . . . . .
C44 C -0.09319(18) 0.11609(8) 0.44110(9) 0.0347(4) Uani 1 1 d . . . . .
C11 C -0.32057(18) 0.57227(9) 0.55922(9) 0.0364(4) Uani 1 1 d . . . . .
H11 H -0.232552 0.554438 0.555651 0.044 Uiso 0.25 1 calc R U P A 2
C52 C -0.03418(19) 0.06888(9) 0.62765(9) 0.0377(4) Uani 1 1 d . . . . .
C66 C 0.15163(19) 0.11229(10) 0.08540(9) 0.0389(4) Uani 1 1 d . . . . .
C42 C 0.14068(18) 0.09011(9) 0.43291(9) 0.0353(4) Uani 1 1 d . . . . .
C1 C -0.42396(19) 0.32967(9) 0.62936(9) 0.0379(4) Uani 1 1 d . . . . .
C76 C -0.06729(19) -0.09816(10) 0.11422(9) 0.0387(4) Uani 1 1 d . . . . .
C49 C 0.21905(19) 0.05593(9) 0.54370(9) 0.0372(4) Uani 1 1 d . . . . .
H49 H 0.304637 0.051646 0.515957 0.045 Uiso 0.4 1 calc R U P B 2
C71 C -0.17474(18) -0.05353(10) 0.09490(9) 0.0383(4) Uani 1 1 d . . . . .
C18 C -0.80083(18) 0.60859(9) 0.58858(10) 0.0374(4) Uani 1 1 d . . . . .
C36 C -0.16738(18) 0.15115(9) 0.33104(10) 0.0383(4) Uani 1 1 d . . . . .
C65 C 0.15062(19) 0.03851(10) 0.10207(10) 0.0396(4) Uani 1 1 d . . . . .
H65 H 0.223040 0.009443 0.114435 0.048 Uiso 0.75 1 calc R U P C 1
C64 C 0.04549(18) 0.00746(9) 0.10076(9) 0.0369(4) Uani 1 1 d . . . . .
C63 C 0.04260(19) -0.06959(10) 0.11769(9) 0.0383(4) Uani 1 1 d . . . . .
C35 C -0.19328(18) 0.13613(9) 0.40654(9) 0.0366(4) Uani 1 1 d . . . . .
H35 H -0.279130 0.139719 0.433769 0.044 Uiso 0.6 1 calc R U P D 1
C70 C -0.17242(18) 0.02193(10) 0.07882(9) 0.0374(4) Uani 1 1 d . . . . .
C19 C -0.71213(18) 0.65444(9) 0.57161(10) 0.0373(4) Uani 1 1 d . . . . .
H19 H -0.738381 0.704400 0.562501 0.045 Uiso 1 1 calc R U . . .
C68 C -0.06143(18) 0.12629(10) 0.06662(9) 0.0386(4) Uani 1 1 d . . . . .
C17 C -0.76364(18) 0.53483(9) 0.60298(10) 0.0373(4) Uani 1 1 d . . . . .
H17 H -0.826107 0.503973 0.614423 0.045 Uiso 0.75 1 calc R U P E 1
C41 C 0.26605(18) 0.08521(10) 0.39119(10) 0.0388(4) Uani 1 1 d . . . . .
H41 H 0.336234 0.070757 0.412991 0.047 Uiso 0.4 1 calc R U P F 2
C16 C -0.29246(19) 0.30385(10) 0.62717(10) 0.0416(4) Uani 1 1 d . . . . .
H16 H -0.265615 0.254386 0.638161 0.050 Uiso 1 1 calc R U . . .
C22 C -0.36360(18) 0.64733(9) 0.54498(10) 0.0377(4) Uani 1 1 d . . . . .
C67 C 0.04679(19) 0.15597(10) 0.06925(10) 0.0400(4) Uani 1 1 d . . . . .
H67 H 0.047306 0.206177 0.059856 0.048 Uiso 1 1 calc R U . . .
C37 C -0.04392(19) 0.14532(10) 0.29053(10) 0.0395(4) Uani 1 1 d . . . . .
H37 H -0.028000 0.154823 0.239805 0.047 Uiso 1 1 calc R U . . .
C50 C 0.19290(19) 0.04248(9) 0.62012(10) 0.0393(4) Uani 1 1 d . . . . .
C15 C -0.20482(18) 0.34946(10) 0.60944(10) 0.0400(4) Uani 1 1 d . . . . .
C84 C -0.27755(19) 0.06608(10) 0.05984(10) 0.0409(4) Uani 1 1 d . . . . .
H84 H -0.350007 0.046296 0.056670 0.049 Uiso 0.25 1 calc R U P G 2
C83 C -0.27385(19) 0.14172(11) 0.04526(10) 0.0433(4) Uani 1 1 d . . . . .
C54 C -0.26171(19) 0.09279(10) 0.63708(10) 0.0402(4) Uani 1 1 d . . . . .
C51 C 0.07038(19) 0.04967(9) 0.66099(10) 0.0396(4) Uani 1 1 d . . . . .
H51 H 0.055021 0.041798 0.711920 0.047 Uiso 1 1 calc R U . . .
C32 C -0.24139(19) 0.10654(9) 0.56156(10) 0.0394(4) Uani 1 1 d . . . . .
H32 H -0.312175 0.119230 0.539972 0.047 Uiso 0.6 1 calc R U P H 1
C108 C 0.1464(2) 0.41817(10) -0.05543(10) 0.0460(5) Uani 1 1 d . . . . .
C72 C -0.28322(19) -0.08279(10) 0.09232(10) 0.0414(4) Uani 1 1 d . . . . .
H72 H -0.354514 -0.053262 0.079186 0.050 Uiso 0.25 1 calc R U P I 2
C53 C -0.16118(19) 0.07512(10) 0.66957(10) 0.0406(4) Uani 1 1 d . . . . .
H53 H -0.176865 0.067033 0.720489 0.049 Uiso 1 1 calc R U . . .
C75 C -0.0710(2) -0.17272(10) 0.13015(10) 0.0424(4) Uani 1 1 d . . . . .
C40 C 0.28713(18) 0.10215(10) 0.31561(10) 0.0405(4) Uani 1 1 d . . . . .
C14 C -0.24228(18) 0.42435(9) 0.59161(9) 0.0370(4) Uani 1 1 d . . . . .
H14 H -0.180392 0.455470 0.578012 0.044 Uiso 0.25 1 calc R U P J 2
C4 C -0.68174(19) 0.38119(9) 0.63317(10) 0.0390(4) Uani 1 1 d . . . . .
H4 H -0.769294 0.397737 0.634136 0.047 Uiso 0.75 1 calc R U P K 1
C21 C -0.48892(18) 0.67352(9) 0.54961(10) 0.0383(4) Uani 1 1 d . . . . .
H21 H -0.514787 0.723549 0.540613 0.046 Uiso 1 1 calc R U . . .
C3 C -0.64054(19) 0.30828(10) 0.64875(10) 0.0409(4) Uani 1 1 d . . . . .
C73 C -0.2840(2) -0.15815(11) 0.10992(10) 0.0443(4) Uani 1 1 d . . . . .
C82 C -0.16999(19) 0.17070(10) 0.04869(10) 0.0426(4) Uani 1 1 d . . . . .
H82 H -0.169886 0.220912 0.039055 0.051 Uiso 1 1 calc R U . . .
C39 C 0.18765(19) 0.12116(10) 0.28281(10) 0.0409(4) Uani 1 1 d . . . . .
H39 H 0.204071 0.131716 0.232242 0.049 Uiso 1 1 calc R U . . .
C113 C 0.3218(2) 0.44362(10) -0.15690(11) 0.0470(5) Uani 1 1 d . . . . .
H113 H 0.353133 0.453036 -0.207081 0.056 Uiso 1 1 calc R U . . .
C77 C 0.1443(2) -0.11508(10) 0.13678(10) 0.0427(4) Uani 1 1 d . . . . .
H77 H 0.218566 -0.096385 0.138478 0.051 Uiso 0.75 1 calc R U P L 1
C2 C -0.51416(19) 0.28236(10) 0.64704(10) 0.0411(4) Uani 1 1 d . . . . .
H2 H -0.487807 0.232757 0.657727 0.049 Uiso 1 1 calc R U . . .
C111 C 0.3573(2) 0.42377(10) -0.03557(11) 0.0460(5) Uani 1 1 d . . . . .
H111 H 0.413180 0.421272 -0.004048 0.055 Uiso 0.4 1 calc R U P M 2
C107 C 0.2310(2) 0.41217(10) -0.00870(10) 0.0470(5) Uani 1 1 d . . . . .
C94 C -0.0299(2) 0.39317(10) 0.04785(10) 0.0472(5) Uani 1 1 d . . . . .
C74 C -0.1816(2) -0.20144(11) 0.12721(11) 0.0457(4) Uani 1 1 d . . . . .
H74 H -0.183773 -0.251406 0.137449 0.055 Uiso 1 1 calc R U . . .
C103 C -0.1566(2) 0.38564(10) 0.07706(11) 0.0477(5) Uani 1 1 d . . . . .
H103 H -0.214888 0.390964 0.046669 0.057 Uiso 0.6 1 calc R U P N 1
C78 C 0.1388(2) -0.18856(10) 0.15367(11) 0.0453(4) Uani 1 1 d . . . . .
C79 C 0.0341(2) -0.21749(10) 0.14989(11) 0.0464(5) Uani 1 1 d . . . . .
H79 H 0.032269 -0.267429 0.160493 0.056 Uiso 1 1 calc R U . . .
C112 C 0.4008(2) 0.43947(10) -0.11143(11) 0.0472(5) Uani 1 1 d . . . . .
C100 C 0.0128(2) 0.36699(11) 0.16859(11) 0.0496(5) Uani 1 1 d . . . . .
C93 C 0.0162(2) 0.40995(10) -0.02886(11) 0.0482(5) Uani 1 1 d . . . . .
C114 C 0.1925(2) 0.43400(10) -0.13018(10) 0.0469(5) Uani 1 1 d . . . . .
C101 C -0.1161(2) 0.36036(11) 0.19651(11) 0.0503(5) Uani 1 1 d . . . . .
H101 H -0.145704 0.349121 0.246458 0.060 Uiso 1 1 calc R U . . .
C115 C 0.1086(2) 0.44094(11) -0.17688(11) 0.0498(5) Uani 1 1 d . . . . .
H115 H 0.139490 0.450252 -0.227122 0.060 Uiso 1 1 calc R U . . .
C95 C 0.0567(2) 0.38464(10) 0.09382(10) 0.0474(5) Uani 1 1 d . . . . .
C96 C 0.1860(2) 0.39418(10) 0.06713(11) 0.0487(5) Uani 1 1 d . . . . .
C102 C -0.1990(2) 0.37005(10) 0.15199(11) 0.0489(5) Uani 1 1 d . . . . .
C97 C 0.2691(2) 0.38533(11) 0.11325(11) 0.0528(5) Uani 1 1 d . . . . .
H97 H 0.354536 0.393593 0.095726 0.063 Uiso 0.4 1 calc R U P O 2
C106 C -0.0647(2) 0.41901(11) -0.07598(11) 0.0494(5) Uani 1 1 d . . . . .
H106 H -0.152140 0.414877 -0.058225 0.059 Uiso 0.6 1 calc R U P P 1
C116 C -0.0169(2) 0.43436(11) -0.15035(11) 0.0505(5) Uani 1 1 d . . . . .
C26 C -0.9711(2) 0.70344(10) 0.57619(12) 0.0478(5) Uani 1 1 d . . . . .
H26A H -0.920846 0.717409 0.528919 0.072 Uiso 1 1 calc R U . . .
H26B H -0.960062 0.733369 0.613455 0.072 Uiso 1 1 calc R U . . .
H26C H -1.061520 0.710457 0.575196 0.072 Uiso 1 1 calc R U . . .
C56 C 0.2828(2) 0.00945(12) 0.72233(11) 0.0522(5) Uani 1 1 d . . . . .
H56A H 0.366102 -0.006606 0.733744 0.078 Uiso 1 1 calc R U . . .
H56B H 0.229546 -0.028183 0.737690 0.078 Uiso 1 1 calc R U . . .
H56C H 0.240844 0.053884 0.747817 0.078 Uiso 1 1 calc R U . . .
C92 C 0.2682(2) 0.20983(11) 0.07413(12) 0.0493(5) Uani 1 1 d . . . . .
H92A H 0.252119 0.224562 0.026409 0.074 Uiso 1 1 calc R U . . .
H92B H 0.352914 0.218855 0.075701 0.074 Uiso 1 1 calc R U . . .
H92C H 0.203196 0.237668 0.111359 0.074 Uiso 1 1 calc R U . . .
C13 C -0.1543(2) 0.47218(12) 0.56974(12) 0.0313(4) Uani 0.75 1 d . . P Q 1
H13 H -0.066043 0.454411 0.565491 0.038 Uiso 0.75 1 calc R U P Q 1
C30 C -0.7028(2) 0.19281(10) 0.68010(13) 0.0533(5) Uani 1 1 d . . . . .
H30A H -0.638754 0.170467 0.638918 0.080 Uiso 1 1 calc R U . . .
H30B H -0.778861 0.169699 0.689135 0.080 Uiso 1 1 calc R U . . .
H30C H -0.667468 0.186673 0.723111 0.080 Uiso 1 1 calc R U . . .
C12 C -0.1918(2) 0.54348(12) 0.55439(12) 0.0307(4) Uani 0.75 1 d . . P Q 1
H12 H -0.129381 0.574211 0.540135 0.037 Uiso 0.75 1 calc R U P Q 1
C24 C -0.3054(2) 0.76381(10) 0.51970(13) 0.0530(5) Uani 1 1 d . . . . .
H24A H -0.349153 0.773836 0.480064 0.080 Uiso 1 1 calc R U . . .
H24B H -0.229610 0.787356 0.508696 0.080 Uiso 1 1 calc R U . . .
H24C H -0.363238 0.782495 0.564657 0.080 Uiso 1 1 calc R U . . .
C99 C 0.0999(2) 0.35572(12) 0.21398(11) 0.0527(5) Uani 1 1 d . . . . .
H99 H 0.071270 0.342499 0.263510 0.063 Uiso 1 1 calc R U . . .
C98 C 0.2244(2) 0.36360(12) 0.18752(11) 0.0555(6) Uani 1 1 d . . . . .
C28 C -0.0313(2) 0.25671(11) 0.62236(14) 0.0552(5) Uani 1 1 d . . . . .
H28A H -0.044232 0.226515 0.585892 0.083 Uiso 1 1 calc R U . . .
H28B H -0.077533 0.242017 0.670423 0.083 Uiso 1 1 calc R U . . .
H28C H 0.060037 0.250883 0.620952 0.083 Uiso 1 1 calc R U . . .
C60 C 0.4411(2) 0.12177(15) 0.20738(12) 0.0611(6) Uani 1 1 d . . . . .
H60A H 0.404884 0.092920 0.179272 0.092 Uiso 1 1 calc R U . . .
H60B H 0.533818 0.115918 0.188616 0.092 Uiso 1 1 calc R U . . .
H60C H 0.403752 0.172776 0.203379 0.092 Uiso 1 1 calc R U . . .
C86 C -0.3857(2) -0.03754(13) 0.07180(12) 0.0368(5) Uani 0.75 1 d . . P R 1
H86 H -0.458463 -0.057146 0.068920 0.044 Uiso 0.75 1 calc R U P R 1
C58 C -0.4142(2) 0.08810(14) 0.74962(11) 0.0585(6) Uani 1 1 d . . . . .
H58A H -0.371712 0.040095 0.761799 0.088 Uiso 1 1 calc R U . . .
H58B H -0.506583 0.091873 0.768826 0.088 Uiso 1 1 calc R U . . .
H58C H -0.382630 0.124999 0.770921 0.088 Uiso 1 1 calc R U . . .
C90 C -0.4090(2) -0.25270(12) 0.12971(14) 0.0601(6) Uani 1 1 d . . . . .
H90A H -0.343229 -0.285504 0.097400 0.090 Uiso 1 1 calc R U . . .
H90B H -0.493653 -0.261076 0.127290 0.090 Uiso 1 1 calc R U . . .
H90C H -0.398908 -0.261613 0.179423 0.090 Uiso 1 1 calc R U . . .
C118 C 0.5742(2) 0.47103(14) -0.20426(13) 0.0633(6) Uani 1 1 d . . . . .
H11A H 0.570573 0.433762 -0.236700 0.095 Uiso 1 1 calc R U . . .
H11B H 0.662855 0.478139 -0.210866 0.095 Uiso 1 1 calc R U . . .
H11C H 0.522231 0.516440 -0.215459 0.095 Uiso 1 1 calc R U . . .
C85 C -0.3831(2) 0.03420(13) 0.05585(12) 0.0369(5) Uani 0.75 1 d . . P R 1
H85 H -0.453834 0.063296 0.041766 0.044 Uiso 0.75 1 calc R U P R 1
C81 C 0.2500(3) -0.30186(11) 0.18722(14) 0.0608(6) Uani 1 1 d . . . . .
H81A H 0.244773 -0.324914 0.143823 0.091 Uiso 1 1 calc R U . . .
H81B H 0.178134 -0.310332 0.227155 0.091 Uiso 1 1 calc R U . . .
H81C H 0.330451 -0.322385 0.200383 0.091 Uiso 1 1 calc R U . . .
C88 C -0.3866(2) 0.25543(12) 0.01646(15) 0.0625(6) Uani 1 1 d . . . . .
H88A H -0.316288 0.264745 -0.024116 0.094 Uiso 1 1 calc R U . . .
H88B H -0.378574 0.276956 0.060079 0.094 Uiso 1 1 calc R U . . .
H88C H -0.468183 0.276823 0.005149 0.094 Uiso 1 1 calc R U . . .
C124 C -0.3769(2) 0.36261(14) 0.25149(12) 0.0645(7) Uani 1 1 d . . . . .
H12A H -0.469591 0.364537 0.261655 0.097 Uiso 1 1 calc R U . . .
H12B H -0.357997 0.403857 0.273112 0.097 Uiso 1 1 calc R U . . .
H12C H -0.337954 0.317601 0.272119 0.097 Uiso 1 1 calc R U . . .
C62 C -0.2550(2) 0.18218(13) 0.22765(12) 0.0374(5) Uani 0.75 1 d . . P S 2
H62A H -0.215691 0.136510 0.203834 0.056 Uiso 0.75 1 calc R U P S 2
H62B H -0.199276 0.218373 0.210573 0.056 Uiso 0.75 1 calc R U P S 2
H62C H -0.337962 0.199029 0.216091 0.056 Uiso 0.75 1 calc R U P S 2
C120 C -0.0645(3) 0.45612(17) -0.26651(13) 0.0732(7) Uani 1 1 d . . . . .
H12D H -0.137481 0.462073 -0.288876 0.110 Uiso 1 1 calc R U . . .
H12E H -0.000477 0.415513 -0.288138 0.110 Uiso 1 1 calc R U . . .
H12F H -0.026744 0.500367 -0.274610 0.110 Uiso 1 1 calc R U . . .
C122 C 0.2782(3) 0.32399(18) 0.29903(13) 0.0793(8) Uani 1 1 d . . . . .
H12G H 0.244517 0.279177 0.298674 0.119 Uiso 1 1 calc R U . . .
H12H H 0.212103 0.359707 0.327526 0.119 Uiso 1 1 calc R U . . .
H12I H 0.352411 0.314251 0.320575 0.119 Uiso 1 1 calc R U . . .
C48 C 0.3423(3) 0.05002(15) 0.50142(16) 0.0353(6) Uani 0.6 1 d . . P T 1
H48 H 0.412045 0.036456 0.523705 0.042 Uiso 0.6 1 calc R U P T 1
C110 C 0.4301(3) 0.42006(15) 0.01186(16) 0.0373(6) Uani 0.6 1 d . . P U 1
H110 H 0.514374 0.430416 -0.004646 0.045 Uiso 0.6 1 calc R U P U 1
C109 C 0.3877(3) 0.40181(16) 0.08382(16) 0.0387(6) Uani 0.6 1 d . . P U 1
H109 H 0.444241 0.400633 0.114720 0.046 Uiso 0.6 1 calc R U P U 1
C47 C 0.3663(3) 0.06333(15) 0.42774(16) 0.0365(6) Uani 0.6 1 d . . P T 1
H47 H 0.452307 0.057753 0.400481 0.044 Uiso 0.6 1 calc R U P T 1
C104 C -0.2266(5) 0.3984(3) 0.0331(3) 0.0439(11) Uani 0.4 1 d . . P V 2
H104 H -0.315189 0.397476 0.051050 0.053 Uiso 0.4 1 calc R U P V 2
C105 C -0.1830(5) 0.4140(3) -0.0404(3) 0.0469(11) Uani 0.4 1 d . . P V 2
H105 H -0.245632 0.421992 -0.068207 0.056 Uiso 0.4 1 calc R U P V 2
C33 C -0.3388(5) 0.1228(3) 0.5238(3) 0.0469(11) Uani 0.4 1 d . . P W 2
H33 H -0.424682 0.124519 0.550488 0.056 Uiso 0.4 1 calc R U P W 2
C34 C -0.3160(5) 0.1368(3) 0.4490(3) 0.0453(11) Uani 0.4 1 d . . P W 2
H34 H -0.386314 0.146915 0.426816 0.054 Uiso 0.4 1 calc R U P W 2
C23 C -0.8360(11) 0.4859(6) 0.6094(6) 0.073(3) Uani 0.25 1 d . . P X 2
H23 H -0.921525 0.500868 0.605140 0.087 Uiso 0.25 1 calc R U P X 2
C25 C -0.7933(11) 0.4090(6) 0.6227(6) 0.073(3) Uani 0.25 1 d . . P X 2
H25 H -0.851842 0.377007 0.623857 0.087 Uiso 0.25 1 calc R U P X 2
C27 C 0.2505(11) -0.0074(6) 0.1136(6) 0.070(3) Uani 0.25 1 d . . P Y 2
H27 H 0.327289 0.010309 0.111668 0.085 Uiso 0.25 1 calc R U P Y 2
C29 C 0.2475(12) -0.0861(7) 0.1294(6) 0.075(3) Uani 0.25 1 d . . P Y 2
H29 H 0.324032 -0.116628 0.134383 0.090 Uiso 0.25 1 calc R U P Y 2
C55 C -0.3801(15) 0.1693(10) 0.3321(10) 0.115(5) Uani 0.25 1 d . . P S 1
H55A H -0.387060 0.121477 0.355092 0.173 Uiso 0.25 1 calc R U P S 1
H55B H -0.432412 0.178480 0.296377 0.173 Uiso 0.25 1 calc R U P S 1
H55C H -0.410188 0.206168 0.368988 0.173 Uiso 0.25 1 calc R U P S 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
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
C18 O25 C26 117.12(15) . . ?
C50 O55 C56 117.52(16) . . ?
C66 O91 C92 117.38(15) . . ?
C22 O23 C24 116.64(15) . . ?
C36 O61 C62 119.02(17) . . ?
C55 O61 C36 127.6(8) . . ?
C15 O27 C28 117.86(16) . . ?
C54 O57 C58 117.05(16) . . ?
C3 O29 C30 117.51(16) . . ?
C40 O59 C60 117.05(16) . . ?
C73 O89 C90 117.29(18) . . ?
C83 O87 C88 116.79(17) . . ?
C78 O80 C81 117.56(18) . . ?
C112 O117 C118 117.35(18) . . ?
C102 O123 C124 116.13(19) . . ?
C116 O119 C120 117.38(19) . . ?
C98 O121 C122 116.6(2) . . ?
C6 C7 C8 121.38(15) . . ?
C20 C7 C8 119.43(16) . . ?
C20 C7 C6 119.19(16) . . ?
C10 C9 C8 119.48(16) . . ?
C14 C9 C8 120.01(16) . . ?
C14 C9 C10 120.51(16) . . ?
C38 C43 C44 119.43(16) . . ?
C38 C43 C42 119.09(16) . . ?
C44 C43 C42 121.48(15) . . ?
C7 C8 C9 119.80(16) . . ?
C11 C8 C7 120.38(15) . . ?
C11 C8 C9 119.82(16) . . ?
C31 C46 C45 121.69(16) . . ?
C52 C46 C45 118.85(17) . . ?
C52 C46 C31 119.45(17) . . ?
C46 C45 C42 119.17(16) . . ?
C49 C45 C46 120.46(16) . . ?
C49 C45 C42 120.36(17) . . ?
C10 C5 C6 119.36(16) . . ?
C4 C5 C10 119.08(16) . . ?
C4 C5 C6 121.56(17) . . ?
C64 C69 C70 121.53(16) . . ?
C68 C69 C64 119.37(17) . . ?
C68 C69 C70 119.11(17) . . ?
C46 C31 C44 119.03(16) . . ?
C32 C31 C46 119.72(16) . . ?
C32 C31 C44 121.26(17) . . ?
C5 C10 C9 121.30(15) . . ?
C5 C10 C1 119.73(17) . . ?
C1 C10 C9 118.96(17) . . ?
C7 C6 C5 118.66(16) . . ?
C17 C6 C7 119.26(15) . . ?
C17 C6 C5 122.08(17) . . ?
C7 C20 C21 119.28(17) . . ?
C19 C20 C7 120.05(16) . . ?
C19 C20 C21 120.67(16) . . ?
C43 C38 C39 119.70(17) . . ?
C37 C38 C43 119.66(17) . . ?
C37 C38 C39 120.63(16) . . ?
C43 C44 C31 119.14(16) . . ?
C35 C44 C43 119.57(16) . . ?
C35 C44 C31 121.29(17) . . ?
C8 C11 C22 118.59(17) . . ?
C12 C11 C8 118.68(17) . . ?
C12 C11 C22 122.74(18) . . ?
C51 C52 C46 120.00(17) . . ?
C53 C52 C46 119.48(17) . . ?
C53 C52 C51 120.51(16) . . ?
O91 C66 C65 114.41(16) . . ?
O91 C66 C67 124.89(17) . . ?
C67 C66 C65 120.70(18) . . ?
C43 C42 C45 119.48(16) . . ?
C41 C42 C43 120.34(16) . . ?
C41 C42 C45 120.18(17) . . ?
C10 C1 C16 119.76(17) . . ?
C2 C1 C10 119.59(17) . . ?
C2 C1 C16 120.65(16) . . ?
C63 C76 C71 121.45(16) . . ?
C63 C76 C75 119.51(17) . . ?
C75 C76 C71 119.05(18) . . ?
C45 C49 C50 119.22(17) . . ?
C48 C49 C45 118.66(19) . . ?
C48 C49 C50 122.1(2) . . ?
C76 C71 C70 119.64(17) . . ?
C72 C71 C76 120.57(17) . . ?
C72 C71 C70 119.79(17) . . ?
O25 C18 C19 124.49(16) . . ?
O25 C18 C17 114.82(16) . . ?
C19 C18 C17 120.69(17) . . ?
O61 C36 C35 115.45(17) . . ?
O61 C36 C37 123.77(17) . . ?
C37 C36 C35 120.78(17) . . ?
C64 C65 C66 120.96(17) . . ?
C27 C65 C66 123.9(6) . . ?
C27 C65 C64 114.9(5) . . ?
C69 C64 C63 118.93(17) . . ?
C65 C64 C69 119.21(16) . . ?
C65 C64 C63 121.86(17) . . ?
C76 C63 C64 118.98(17) . . ?
C77 C63 C76 119.24(17) . . ?
C77 C63 C64 121.78(18) . . ?
C44 C35 C36 120.24(17) . . ?
C34 C35 C44 116.7(3) . . ?
C34 C35 C36 122.9(3) . . ?
C69 C70 C71 119.47(17) . . ?
C84 C70 C69 120.57(17) . . ?
C84 C70 C71 119.97(17) . . ?
C18 C19 C20 119.85(16) . . ?
C69 C68 C82 119.64(18) . . ?
C67 C68 C69 119.71(17) . . ?
C67 C68 C82 120.65(17) . . ?
C6 C17 C18 120.95(17) . . ?
C23 C17 C6 113.3(6) . . ?
C23 C17 C18 125.1(6) . . ?
C42 C41 C40 119.20(17) . . ?
C42 C41 C47 117.16(19) . . ?
C47 C41 C40 123.6(2) . . ?
C15 C16 C1 120.72(16) . . ?
O23 C22 C11 113.85(16) . . ?
C21 C22 O23 124.77(16) . . ?
C21 C22 C11 121.37(17) . . ?
C66 C67 C68 120.02(17) . . ?
C36 C37 C38 120.31(16) . . ?
O55 C50 C49 113.74(17) . . ?
O55 C50 C51 125.13(16) . . ?
C51 C50 C49 121.13(17) . . ?
O27 C15 C16 125.19(17) . . ?
O27 C15 C14 113.89(17) . . ?
C16 C15 C14 120.91(17) . . ?
C70 C84 C83 118.90(18) . . ?
C70 C84 C85 118.48(19) . . ?
C85 C84 C83 122.62(19) . . ?
O87 C83 C84 113.96(18) . . ?
C82 C83 O87 124.82(18) . . ?
C82 C83 C84 121.22(17) . . ?
O57 C54 C32 114.43(17) . . ?
C53 C54 O57 124.43(17) . . ?
C53 C54 C32 121.14(18) . . ?
C50 C51 C52 120.31(16) . . ?
C31 C32 C54 119.89(18) . . ?
C31 C32 C33 115.4(3) . . ?
C33 C32 C54 124.7(3) . . ?
C107 C108 C93 121.53(18) . . ?
C107 C108 C114 119.0(2) . . ?
C114 C108 C93 119.4(2) . . ?
C71 C72 C73 118.66(18) . . ?
C86 C72 C71 118.84(19) . . ?
C86 C72 C73 122.50(19) . . ?
C54 C53 C52 120.31(17) . . ?
C76 C75 C74 119.61(18) . . ?
C79 C75 C76 119.75(19) . . ?
C79 C75 C74 120.62(18) . . ?
O59 C40 C41 113.91(16) . . ?
C39 C40 O59 124.74(17) . . ?
C39 C40 C41 121.36(17) . . ?
C9 C14 C15 119.10(17) . . ?
C9 C14 C13 118.23(17) . . ?
C13 C14 C15 122.65(18) . . ?
C5 C4 C3 120.64(18) . . ?
C25 C4 C5 112.6(5) . . ?
C25 C4 C3 126.1(6) . . ?
C22 C21 C20 120.93(16) . . ?
O29 C3 C4 113.80(17) . . ?
O29 C3 C2 125.02(16) . . ?
C2 C3 C4 121.18(17) . . ?
O89 C73 C72 113.33(18) . . ?
C74 C73 O89 125.31(18) . . ?
C74 C73 C72 121.36(19) . . ?
C83 C82 C68 120.55(18) . . ?
C40 C39 C38 120.29(17) . . ?
C112 C113 C114 120.61(18) . . ?
C63 C77 C78 120.85(19) . . ?
C29 C77 C63 114.7(5) . . ?
C29 C77 C78 124.0(6) . . ?
C3 C2 C1 119.77(16) . . ?
C107 C111 C112 119.0(2) . . ?
C110 C111 C107 117.3(2) . . ?
C110 C111 C112 123.7(2) . . ?
C108 C107 C96 119.5(2) . . ?
C111 C107 C108 120.48(18) . . ?
C111 C107 C96 120.0(2) . . ?
C103 C94 C93 121.5(2) . . ?
C103 C94 C95 119.35(18) . . ?
C95 C94 C93 119.1(2) . . ?
C73 C74 C75 120.73(18) . . ?
C94 C103 C102 120.2(2) . . ?
C104 C103 C94 114.4(3) . . ?
C104 C103 C102 125.2(3) . . ?
O80 C78 C77 114.23(18) . . ?
C79 C78 O80 124.89(18) . . ?
C79 C78 C77 120.88(19) . . ?
C78 C79 C75 119.76(18) . . ?
O117 C112 C111 113.46(19) . . ?
C113 C112 O117 125.43(18) . . ?
C113 C112 C111 121.1(2) . . ?
C101 C100 C95 119.8(2) . . ?
C101 C100 C99 120.67(18) . . ?
C99 C100 C95 119.6(2) . . ?
C108 C93 C94 119.0(2) . . ?
C106 C93 C108 119.67(18) . . ?
C106 C93 C94 121.3(2) . . ?
C108 C114 C113 119.8(2) . . ?
C115 C114 C108 119.4(2) . . ?
C115 C114 C113 120.84(18) . . ?
C102 C101 C100 120.24(19) . . ?
C116 C115 C114 120.53(19) . . ?
C94 C95 C100 119.4(2) . . ?
C94 C95 C96 121.54(18) . . ?
C96 C95 C100 119.0(2) . . ?
C95 C96 C107 119.3(2) . . ?
C97 C96 C107 120.3(2) . . ?
C97 C96 C95 120.47(18) . . ?
O123 C102 C103 114.8(2) . . ?
O123 C102 C101 124.25(18) . . ?
C101 C102 C103 120.9(2) . . ?
C96 C97 C98 119.4(2) . . ?
C109 C97 C96 115.8(2) . . ?
C109 C97 C98 124.8(2) . . ?
C93 C106 C116 120.1(2) . . ?
C105 C106 C93 110.6(3) . . ?
C105 C106 C116 129.2(3) . . ?
O119 C116 C115 124.97(19) . . ?
O119 C116 C106 114.2(2) . . ?
C115 C116 C106 120.8(2) . . ?
C12 C13 C14 121.9(2) . . ?
C13 C12 C11 121.3(2) . . ?
C98 C99 C100 120.88(19) . . ?
O121 C98 C97 114.6(2) . . ?
C99 C98 O121 124.8(2) . . ?
C99 C98 C97 120.5(2) . . ?
C85 C86 C72 121.4(2) . . ?
C86 C85 C84 121.5(2) . . ?
C47 C48 C49 121.6(3) . . ?
C111 C110 C109 122.5(3) . . ?
C97 C109 C110 123.7(3) . . ?
C48 C47 C41 122.0(3) . . ?
C103 C104 C105 124.3(5) . . ?
C106 C105 C104 127.6(5) . . ?
C34 C33 C32 123.5(4) . . ?
C35 C34 C33 121.6(4) . . ?
C17 C23 C25 123.7(10) . . ?
C4 C25 C23 125.1(10) . . ?
C65 C27 C29 122.7(10) . . ?
C77 C29 C27 123.3(10) . . ?
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
O25 C18 1.371(2) . ?
O25 C26 1.426(2) . ?
O55 C50 1.366(2) . ?
O55 C56 1.426(2) . ?
O91 C66 1.366(2) . ?
O91 C92 1.425(2) . ?
O23 C22 1.369(2) . ?
O23 C24 1.421(2) . ?
O61 C36 1.364(2) . ?
O61 C62 1.407(3) . ?
O61 C55 1.184(17) . ?
O27 C15 1.364(2) . ?
O27 C28 1.426(2) . ?
O57 C54 1.369(2) . ?
O57 C58 1.426(2) . ?
O29 C3 1.372(2) . ?
O29 C30 1.417(2) . ?
O59 C40 1.368(2) . ?
O59 C60 1.420(2) . ?
O89 C73 1.368(2) . ?
O89 C90 1.426(3) . ?
O87 C83 1.365(2) . ?
O87 C88 1.421(3) . ?
O80 C78 1.373(3) . ?
O80 C81 1.420(2) . ?
O117 C112 1.369(3) . ?
O117 C118 1.426(3) . ?
O123 C102 1.367(3) . ?
O123 C124 1.440(3) . ?
O119 C116 1.367(3) . ?
O119 C120 1.428(3) . ?
O121 C98 1.366(3) . ?
O121 C122 1.428(3) . ?
C7 C8 1.429(3) . ?
C7 C6 1.425(3) . ?
C7 C20 1.418(2) . ?
C9 C8 1.432(2) . ?
C9 C10 1.430(3) . ?
C9 C14 1.405(3) . ?
C43 C38 1.421(2) . ?
C43 C44 1.426(3) . ?
C43 C42 1.427(3) . ?
C8 C11 1.406(3) . ?
C46 C45 1.426(3) . ?
C46 C31 1.427(3) . ?
C46 C52 1.421(2) . ?
C45 C42 1.446(2) . ?
C45 C49 1.402(3) . ?
C5 C10 1.421(3) . ?
C5 C6 1.467(2) . ?
C5 C4 1.391(3) . ?
C69 C64 1.423(3) . ?
C69 C70 1.426(3) . ?
C69 C68 1.423(2) . ?
C31 C44 1.457(2) . ?
C31 C32 1.394(3) . ?
C10 C1 1.422(2) . ?
C6 C17 1.387(3) . ?
C20 C19 1.410(3) . ?
C20 C21 1.425(3) . ?
C38 C37 1.415(3) . ?
C38 C39 1.422(3) . ?
C44 C35 1.395(3) . ?
C11 C22 1.437(2) . ?
C11 C12 1.401(3) . ?
C52 C51 1.421(3) . ?
C52 C53 1.414(3) . ?
C66 C65 1.404(3) . ?
C66 C67 1.375(3) . ?
C42 C41 1.400(3) . ?
C1 C16 1.427(3) . ?
C1 C2 1.410(3) . ?
C76 C71 1.429(3) . ?
C76 C63 1.419(3) . ?
C76 C75 1.420(3) . ?
C49 C50 1.428(2) . ?
C49 C48 1.383(4) . ?
C71 C70 1.435(3) . ?
C71 C72 1.407(3) . ?
C18 C19 1.377(3) . ?
C18 C17 1.403(2) . ?
C36 C35 1.416(2) . ?
C36 C37 1.374(3) . ?
C65 C64 1.386(3) . ?
C65 C27 1.321(11) . ?
C64 C63 1.467(2) . ?
C63 C77 1.385(3) . ?
C35 C34 1.389(6) . ?
C70 C84 1.403(3) . ?
C68 C67 1.409(3) . ?
C68 C82 1.426(3) . ?
C17 C23 1.298(11) . ?
C41 C40 1.425(3) . ?
C41 C47 1.425(3) . ?
C16 C15 1.365(3) . ?
C22 C21 1.357(3) . ?
C50 C51 1.366(3) . ?
C15 C14 1.437(2) . ?
C84 C83 1.437(3) . ?
C84 C85 1.412(3) . ?
C83 C82 1.362(3) . ?
C54 C32 1.415(3) . ?
C54 C53 1.371(3) . ?
C32 C33 1.405(6) . ?
C108 C107 1.420(3) . ?
C108 C93 1.423(3) . ?
C108 C114 1.421(3) . ?
C72 C73 1.435(3) . ?
C72 C86 1.402(3) . ?
C75 C74 1.425(3) . ?
C75 C79 1.413(3) . ?
C40 C39 1.366(3) . ?
C14 C13 1.404(3) . ?
C4 C3 1.401(2) . ?
C4 C25 1.297(12) . ?
C3 C2 1.376(3) . ?
C73 C74 1.359(3) . ?
C113 C112 1.355(3) . ?
C113 C114 1.422(3) . ?
C77 C78 1.406(3) . ?
C77 C29 1.313(12) . ?
C111 C107 1.402(3) . ?
C111 C112 1.435(3) . ?
C111 C110 1.334(4) . ?
C107 C96 1.446(3) . ?
C94 C103 1.392(3) . ?
C94 C93 1.458(3) . ?
C94 C95 1.422(3) . ?
C103 C102 1.417(3) . ?
C103 C104 1.251(5) . ?
C78 C79 1.372(3) . ?
C100 C101 1.406(3) . ?
C100 C95 1.425(3) . ?
C100 C99 1.417(3) . ?
C93 C106 1.390(3) . ?
C114 C115 1.412(3) . ?
C101 C102 1.368(3) . ?
C115 C116 1.368(3) . ?
C95 C96 1.422(3) . ?
C96 C97 1.394(3) . ?
C97 C98 1.437(3) . ?
C97 C109 1.363(4) . ?
C106 C116 1.415(3) . ?
C106 C105 1.325(6) . ?
C13 C12 1.365(3) . ?
C99 C98 1.363(3) . ?
C86 C85 1.366(3) . ?
C48 C47 1.378(4) . ?
C110 C109 1.377(4) . ?
C104 C105 1.394(7) . ?
C33 C34 1.401(7) . ?
C23 C25 1.465(16) . ?
C27 C29 1.495(16) . ?
