# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20220711_1
_database_code_depnum_ccdc_archive 'CCDC 2376823'
loop_
_audit_author_name
_audit_author_address
'zhen wang'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-08-10 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_audit_creation_date             2022-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.4(C28 H20 O)'
_chemical_formula_sum            'C11.20 H8 O0.40'
_chemical_formula_weight         148.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   23.7924(9)
_cell_length_b                   8.0783(2)
_cell_length_c                   11.8488(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.077(3)
_cell_angle_gamma                90
_cell_volume                     2260.02(12)
_cell_formula_units_Z            10
_cell_measurement_reflns_used    7411
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9500
_cell_measurement_theta_min      3.7900
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22343
_diffrn_reflns_point_group_measured_fraction_full 0.757
_diffrn_reflns_point_group_measured_fraction_max 0.726
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.290
_diffrn_reflns_theta_min         3.744
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  29.00   0.50    0.50    --    0.00 -77.00 120.00   54
  2  ω    -28.00  31.00   0.50    0.50    --    0.00 -82.00  30.00  118
  3  ω    -32.00  24.00   0.50    0.50    --    0.00 -82.00 -90.00  112
  4  ω    -46.00   2.00   0.50    0.50    --    0.00 -77.00 -30.00   96
  5  ω    -10.00  26.00   0.50    0.50    --    0.00 -82.00-180.00   72
  6  ω    -32.00  13.00   0.50    0.50    --    0.00 -82.00  90.00   90
  7  ω      8.00  34.00   0.50    2.00    --   95.20 -82.00  30.00   52
  8  ω      7.00  34.00   0.50    2.00    --   95.20 -82.00  90.00   54
  9  ω      7.00 106.00   0.50    2.00    --   95.20 -61.00  90.00  198
 10  ω     50.00 126.00   0.50    2.00    --   95.20 -82.00 -60.00  152
 11  ω     62.00 114.00   0.50    2.00    --   95.20 -45.00  30.00  104
 12  ω     39.00 115.00   0.50    2.00    --   95.20 -82.00  90.00  152
 13  ω     24.00  95.00   0.50    2.00    --   95.20 -61.00-150.00  142
 14  ω     73.00 177.00   0.50    2.00    --   95.20  15.00  30.00  208
 15  ω    128.00 184.00   0.50    2.00    --   95.20  45.00  90.00  112
 16  ω     46.00 105.00   0.50    2.00    --   95.20 -61.00 -60.00  118
 17  ω     10.00  35.00   0.50    2.00    --   95.20 -61.00 -60.00   50
 18  ω    151.00 177.00   0.50    2.00    --   95.20  15.00 120.00   52
 19  ω     92.00 128.00   0.50    2.00    --   95.20  15.00 120.00   72
 20  ω      8.00  40.00   0.50    2.00    --   95.20 -82.00 -60.00   64
 21  ω     26.00 122.00   0.50    2.00    --   95.20 -82.00-150.00  192
 22  ω      7.00  45.00   0.50    2.00    --   95.20 -45.00  30.00   76
 23  ω     76.00 115.00   0.50    2.00    --   95.20  45.00  90.00   78
 24  ω     81.00 106.00   0.50    2.00    --   95.20 -82.00   0.00   50
 25  ω     99.00 126.00   0.50    2.00    --   95.20 -82.00-180.00   54
 26  ω     92.00 119.00   0.50    2.00    --   95.20 -15.00 120.00   54
 27  ω     79.00 104.00   0.50    2.00    --   95.20 -82.00 120.00   50
 28  ω     11.00  79.00   0.50    2.00    --   95.20 -15.00 120.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0631286000
_diffrn_orient_matrix_UB_12      0.0358917000
_diffrn_orient_matrix_UB_13      -0.0067089000
_diffrn_orient_matrix_UB_21      0.0113563000
_diffrn_orient_matrix_UB_22      -0.1868962000
_diffrn_orient_matrix_UB_23      -0.0096704000
_diffrn_orient_matrix_UB_31      -0.0121552000
_diffrn_orient_matrix_UB_32      0.0120382000
_diffrn_orient_matrix_UB_33      -0.1304265000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.489
_reflns_Friedel_fraction_full    0.516
_reflns_Friedel_fraction_max     0.477
_reflns_number_gt                5352
_reflns_number_total             6684
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 1465 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.1021
_refine_ls_restrained_S_all      1.135
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2610
_refine_ls_wR_factor_ref         0.2746
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed X: C23A(0.3845)
3.a Ternary CH refined with riding coordinates:
 C5(H5), C12(H12), C19(H19), C26(H26), C4A(H4A), C11A(H11A), C18A(H18A),
 C25A(H25A)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C2A(H2A),
  C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C13A(H13A), C14A(H14A), C15A(H15A),
 C16A(H16A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C27A(H27A),
 C28A(H28A)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.8683(6) 1.535(2) 0.4324(13) 0.181(6) Uani 1 1 d . . . . .
H1 H 0.890511 1.496319 0.484034 0.271 Uiso 1 1 calc R U . . .
C1 C 0.8197(3) 1.4619(8) 0.4302(7) 0.0520(16) Uani 1 1 d . . . . .
C2 C 0.8015(4) 1.3438(9) 0.3475(6) 0.0571(18) Uani 1 1 d . . . . .
H2 H 0.823707 1.319524 0.290247 0.068 Uiso 1 1 calc R U . . .
C3 C 0.7505(4) 1.2633(7) 0.3508(5) 0.0476(15) Uani 1 1 d . . . . .
H3 H 0.738001 1.186552 0.294756 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7175(4) 1.2972(7) 0.4387(5) 0.0467(15) Uani 1 1 d . . . . .
C5 C 0.6606(3) 1.2153(6) 0.4474(5) 0.0436(14) Uani 1 1 d . . . . .
H5 H 0.646192 1.168696 0.373069 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6183(3) 1.3435(6) 0.4801(5) 0.0428(15) Uani 1 1 d . . . . .
C7 C 0.5643(3) 1.3538(6) 0.4343(5) 0.0398(13) Uani 1 1 d . . . . .
H7 H 0.550672 1.280380 0.376876 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5271(3) 1.4741(8) 0.4712(6) 0.0480(15) Uani 1 1 d . . . . .
H8 H 0.489745 1.480932 0.437613 0.058 Uiso 1 1 calc R U . . .
C9 C 0.5477(3) 1.5825(7) 0.5591(6) 0.0445(14) Uani 1 1 d . . . . .
H9 H 0.523811 1.659453 0.586913 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6035(3) 1.5730(6) 0.6031(5) 0.0415(14) Uani 1 1 d . . . . .
H10 H 0.617692 1.649565 0.657933 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6395(3) 1.4538(7) 0.5690(5) 0.0434(14) Uani 1 1 d . . . . .
C12 C 0.7006(3) 1.4363(7) 0.6171(5) 0.0411(13) Uani 1 1 d . . . . .
H12 H 0.712659 1.539639 0.656104 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7363(3) 1.4105(6) 0.5219(5) 0.0425(14) Uani 1 1 d . . . . .
C14 C 0.7866(3) 1.4909(7) 0.5200(5) 0.0414(13) Uani 1 1 d . . . . .
H14 H 0.799291 1.564894 0.577795 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8425(4) 1.0309(9) 0.6888(8) 0.0628(19) Uani 1 1 d . . . . .
H15 H 0.880083 1.026598 0.721269 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8236(4) 0.9243(10) 0.6056(8) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.847940 0.844947 0.581774 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7668(4) 0.9327(7) 0.5542(6) 0.0528(17) Uani 1 1 d . . . . .
H17 H 0.754074 0.861568 0.494761 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7303(3) 1.0458(7) 0.5922(5) 0.0431(14) Uani 1 1 d . . . . .
C19 C 0.6690(3) 1.0647(7) 0.5407(5) 0.0425(14) Uani 1 1 d . . . . .
H19 H 0.657127 0.961155 0.501672 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6326(3) 1.0909(7) 0.6363(5) 0.0431(14) Uani 1 1 d . . . . .
C21 C 0.5808(3) 1.0135(6) 0.6406(4) 0.0349(12) Uani 1 1 d . . . . .
H21 H 0.567756 0.937194 0.584650 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5481(3) 1.0480(7) 0.7271(5) 0.0452(14) Uani 1 1 d . . . . .
H22 H 0.513455 0.995125 0.728429 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5668(3) 1.1604(6) 0.8112(6) 0.0474(15) Uani 1 1 d . . . . .
H23 H 0.544898 1.184255 0.868980 0.057 Uiso 1 1 calc R U . . .
C24 C 0.6205(3) 1.2400(7) 0.8080(5) 0.0414(13) Uani 1 1 d . . . . .
H24 H 0.633413 1.316218 0.864117 0.050 Uiso 1 1 calc R U . . .
C25 C 0.6531(3) 1.2050(6) 0.7233(4) 0.0366(12) Uani 1 1 d . . . . .
C26 C 0.7083(3) 1.2882(7) 0.7090(4) 0.0388(13) Uani 1 1 d . . . . .
H26 H 0.723630 1.335672 0.782477 0.047 Uiso 1 1 calc R U . . .
C27 C 0.7499(4) 1.1593(6) 0.6772(5) 0.0471(16) Uani 1 1 d . . . . .
C28 C 0.8053(3) 1.1501(8) 0.7273(7) 0.0537(16) Uani 1 1 d . . . . .
H28 H 0.818342 1.221910 0.786131 0.064 Uiso 1 1 calc R U . . .
O1A O 0.0965(8) 2.034(2) 0.2405(12) 0.201(7) Uani 1 1 d . . . . .
H1A H 0.091905 2.098307 0.292010 0.301 Uiso 1 1 calc R U . . .
C1A C 0.1469(4) 1.9570(9) 0.2645(6) 0.0518(16) Uani 1 1 d . . . . .
C2A C 0.1786(3) 1.9917(7) 0.3694(5) 0.0387(12) Uani 1 1 d . . . . .
H2A H 0.165636 2.066978 0.419558 0.046 Uiso 1 1 calc R U . . .
C3A C 0.2308(3) 1.9094(6) 0.3968(5) 0.0432(14) Uani 1 1 d . . . . .
C4A C 0.2664(3) 1.9355(6) 0.5105(5) 0.0384(13) Uani 1 1 d . . . . .
H4A H 0.254355 2.039389 0.542837 0.046 Uiso 1 1 calc R U . . .
C5A C 0.3271(3) 1.9548(6) 0.4900(5) 0.0410(14) Uani 1 1 d . . . . .
C6A C 0.3638(3) 2.0724(6) 0.5460(5) 0.0437(15) Uani 1 1 d . . . . .
H6A H 0.350221 2.145855 0.596621 0.052 Uiso 1 1 calc R U . . .
C7A C 0.4194(3) 2.0811(7) 0.5274(6) 0.0443(14) Uani 1 1 d . . . . .
H7A H 0.443872 2.155735 0.568020 0.053 Uiso 1 1 calc R U . . .
C8A C 0.4388(3) 1.9766(8) 0.4468(5) 0.0439(14) Uani 1 1 d . . . . .
H8A H 0.475500 1.988154 0.428534 0.053 Uiso 1 1 calc R U . . .
C9A C 0.4033(3) 1.8544(6) 0.3933(5) 0.0403(13) Uani 1 1 d . . . . .
H9A H 0.417080 1.781093 0.342836 0.048 Uiso 1 1 calc R U . . .
C10A C 0.3483(3) 1.8424(6) 0.4151(5) 0.0443(15) Uani 1 1 d . . . . .
C11A C 0.3064(3) 1.7146(6) 0.3610(5) 0.0429(15) Uani 1 1 d . . . . .
H11A H 0.321305 1.667205 0.294631 0.052 Uiso 1 1 calc R U . . .
C12A C 0.2513(3) 1.7973(7) 0.3223(5) 0.0476(15) Uani 1 1 d . . . . .
C13A C 0.2181(3) 1.7647(7) 0.2190(5) 0.0444(14) Uani 1 1 d . . . . .
H13A H 0.230834 1.688757 0.168904 0.053 Uiso 1 1 calc R U . . .
C14A C 0.1666(4) 1.8430(8) 0.1895(6) 0.0552(17) Uani 1 1 d . . . . .
H14A H 0.145189 1.819989 0.120221 0.066 Uiso 1 1 calc R U . . .
C15A C 0.1238(4) 1.5316(10) 0.5083(8) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.085730 1.529335 0.519011 0.078 Uiso 1 1 calc R U . . .
C16A C 0.1619(4) 1.6479(7) 0.5679(6) 0.0534(17) Uani 1 1 d . . . . .
H16A H 0.148979 1.717761 0.621501 0.064 Uiso 1 1 calc R U . . .
C17A C 0.2171(3) 1.6579(6) 0.5470(5) 0.0440(14) Uani 1 1 d . . . . .
C18A C 0.2578(3) 1.7891(7) 0.5988(5) 0.0398(13) Uani 1 1 d . . . . .
H18A H 0.242677 1.836764 0.664882 0.048 Uiso 1 1 calc R U . . .
C19A C 0.3145(3) 1.7035(7) 0.6398(5) 0.0387(13) Uani 1 1 d . . . . .
C20A C 0.3472(3) 1.7384(7) 0.7396(5) 0.0463(15) Uani 1 1 d . . . . .
H20A H 0.334379 1.815161 0.789076 0.056 Uiso 1 1 calc R U . . .
C21A C 0.3995(4) 1.6619(7) 0.7693(6) 0.0530(17) Uani 1 1 d . . . . .
H21A H 0.421349 1.685696 0.837935 0.064 Uiso 1 1 calc R U . . .
C22A C 0.4177(4) 1.5502(7) 0.6940(6) 0.0486(16) Uani 1 1 d . . . . .
H22A H 0.452652 1.498977 0.711503 0.058 Uiso 1 1 calc R U . . .
C23A C 0.384500 1.5125(6) 0.5921(5) 0.0362(12) Uani 1 1 d . . . . .
H23A H 0.396723 1.433564 0.543396 0.043 Uiso 1 1 calc R U . . .
C24A C 0.3339(3) 1.5918(7) 0.5636(5) 0.0428(14) Uani 1 1 d . . . . .
C25A C 0.2978(4) 1.5664(6) 0.4499(5) 0.0473(16) Uani 1 1 d . . . . .
H25A H 0.309380 1.462316 0.417044 0.057 Uiso 1 1 calc R U . . .
C26A C 0.2376(4) 1.5500(7) 0.4710(5) 0.0467(15) Uani 1 1 d . . . . .
C27A C 0.2011(4) 1.4309(7) 0.4150(6) 0.0513(18) Uani 1 1 d . . . . .
H27A H 0.214155 1.356370 0.364347 0.062 Uiso 1 1 calc R U . . .
C28A C 0.1442(4) 1.4272(9) 0.4376(8) 0.065(2) Uani 1 1 d . . . . .
H28A H 0.120070 1.347975 0.401157 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O1 H1 0.8200 . ?
O1 C1 1.294(14) . ?
C1 C2 1.398(10) . ?
C1 C14 1.419(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(9) . ?
C4 C5 1.522(9) . ?
C4 C13 1.379(8) . ?
C5 H5 0.9800 . ?
C5 C6 1.527(9) . ?
C5 C19 1.640(8) . ?
C6 C7 1.334(9) . ?
C6 C11 1.423(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.418(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.402(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(9) . ?
C11 C12 1.502(9) . ?
C12 H12 0.9800 . ?
C12 C13 1.507(9) . ?
C12 C26 1.612(7) . ?
C13 C14 1.366(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.344(12) . ?
C15 C28 1.420(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.415(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(9) . ?
C18 C19 1.518(9) . ?
C18 C27 1.398(8) . ?
C19 H19 0.9800 . ?
C19 C20 1.524(9) . ?
C20 C21 1.388(9) . ?
C20 C25 1.424(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.436(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(8) . ?
C25 C26 1.505(8) . ?
C26 H26 0.9800 . ?
C26 C27 1.514(9) . ?
C27 C28 1.381(10) . ?
C28 H28 0.9300 . ?
O1A H1A 0.8200 . ?
O1A C1A 1.349(18) . ?
C1A C2A 1.400(10) . ?
C1A C14A 1.399(10) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.410(9) . ?
C3A C4A 1.515(9) . ?
C3A C12A 1.395(8) . ?
C4A H4A 0.9800 . ?
C4A C5A 1.501(9) . ?
C4A C18A 1.609(7) . ?
C5A C6A 1.402(9) . ?
C5A C10A 1.405(7) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.368(10) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.396(9) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.399(9) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.368(9) . ?
C10A C11A 1.522(9) . ?
C11A H11A 0.9800 . ?
C11A C12A 1.492(9) . ?
C11A C25A 1.623(7) . ?
C12A C13A 1.398(9) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.384(10) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.430(11) . ?
C15A C28A 1.323(13) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.368(10) . ?
C17A C18A 1.514(9) . ?
C17A C26A 1.385(8) . ?
C18A H18A 0.9800 . ?
C18A C19A 1.539(8) . ?
C19A C20A 1.363(9) . ?
C19A C24A 1.396(7) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.394(10) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.376(9) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.393(9) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.368(8) . ?
C24A C25A 1.520(9) . ?
C25A H25A 0.9800 . ?
C25A C26A 1.490(10) . ?
C26A C27A 1.406(9) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.413(12) . ?
C28A H28A 0.9300 . ?

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
C1 O1 H1 109.5 . . ?
O1 C1 C2 121.6(11) . . ?
O1 C1 C14 119.1(10) . . ?
C2 C1 C14 119.1(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(7) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(6) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 123.3(5) . . ?
C13 C4 C3 119.8(6) . . ?
C13 C4 C5 116.9(5) . . ?
C4 C5 H5 108.7 . . ?
C4 C5 C6 110.0(4) . . ?
C4 C5 C19 109.4(5) . . ?
C6 C5 H5 108.7 . . ?
C6 C5 C19 111.3(5) . . ?
C19 C5 H5 108.7 . . ?
C7 C6 C5 124.8(5) . . ?
C7 C6 C11 119.9(6) . . ?
C11 C6 C5 115.3(6) . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.5(5) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.9(6) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(6) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.3(5) . . ?
C11 C10 H10 118.8 . . ?
C6 C11 C12 117.4(6) . . ?
C10 C11 C6 118.4(6) . . ?
C10 C11 C12 124.1(5) . . ?
C11 C12 H12 108.2 . . ?
C11 C12 C13 109.7(5) . . ?
C11 C12 C26 110.5(5) . . ?
C13 C12 H12 108.2 . . ?
C13 C12 C26 112.0(5) . . ?
C26 C12 H12 108.2 . . ?
C4 C13 C12 117.7(6) . . ?
C14 C13 C4 120.8(6) . . ?
C14 C13 C12 121.5(5) . . ?
C1 C14 H14 119.9 . . ?
C13 C14 C1 120.2(6) . . ?
C13 C14 H14 119.9 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C28 120.4(8) . . ?
C28 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(8) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 123.3(6) . . ?
C17 C18 C27 120.3(7) . . ?
C27 C18 C19 116.2(6) . . ?
C5 C19 H19 108.1 . . ?
C18 C19 C5 112.2(5) . . ?
C18 C19 H19 108.1 . . ?
C18 C19 C20 108.8(5) . . ?
C20 C19 C5 111.3(5) . . ?
C20 C19 H19 108.1 . . ?
C21 C20 C19 123.6(5) . . ?
C21 C20 C25 119.4(6) . . ?
C25 C20 C19 116.9(6) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.1(5) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(6) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(6) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 C26 115.7(5) . . ?
C24 C25 C20 119.3(6) . . ?
C24 C25 C26 124.8(5) . . ?
C12 C26 H26 108.0 . . ?
C25 C26 C12 112.3(4) . . ?
C25 C26 H26 108.0 . . ?
C25 C26 C27 109.1(5) . . ?
C27 C26 C12 111.5(5) . . ?
C27 C26 H26 108.0 . . ?
C18 C27 C26 117.4(6) . . ?
C28 C27 C18 119.3(6) . . ?
C28 C27 C26 123.2(6) . . ?
C15 C28 H28 120.1 . . ?
C27 C28 C15 119.9(7) . . ?
C27 C28 H28 120.1 . . ?
C1A O1A H1A 109.5 . . ?
O1A C1A C2A 117.5(9) . . ?
O1A C1A C14A 121.8(9) . . ?
C14A C1A C2A 120.6(7) . . ?
C1A C2A H2A 120.9 . . ?
C1A C2A C3A 118.2(6) . . ?
C3A C2A H2A 120.9 . . ?
C2A C3A C4A 121.3(5) . . ?
C12A C3A C2A 121.7(6) . . ?
C12A C3A C4A 116.9(6) . . ?
C3A C4A H4A 108.0 . . ?
C3A C4A C18A 112.0(5) . . ?
C5A C4A C3A 108.3(5) . . ?
C5A C4A H4A 108.0 . . ?
C5A C4A C18A 112.5(5) . . ?
C18A C4A H4A 108.0 . . ?
C6A C5A C4A 123.4(5) . . ?
C6A C5A C10A 119.0(6) . . ?
C10A C5A C4A 117.5(6) . . ?
C5A C6A H6A 119.4 . . ?
C7A C6A C5A 121.2(5) . . ?
C7A C6A H6A 119.4 . . ?
C6A C7A H7A 120.4 . . ?
C6A C7A C8A 119.1(6) . . ?
C8A C7A H7A 120.4 . . ?
C7A C8A H8A 119.9 . . ?
C7A C8A C9A 120.3(6) . . ?
C9A C8A H8A 119.9 . . ?
C8A C9A H9A 119.9 . . ?
C10A C9A C8A 120.2(5) . . ?
C10A C9A H9A 119.9 . . ?
C5A C10A C11A 115.9(6) . . ?
C9A C10A C5A 120.0(6) . . ?
C9A C10A C11A 124.1(5) . . ?
C10A C11A H11A 108.6 . . ?
C10A C11A C25A 110.8(5) . . ?
C12A C11A C10A 109.3(4) . . ?
C12A C11A H11A 108.6 . . ?
C12A C11A C25A 110.8(5) . . ?
C25A C11A H11A 108.6 . . ?
C3A C12A C11A 117.3(5) . . ?
C3A C12A C13A 118.2(6) . . ?
C13A C12A C11A 124.4(6) . . ?
C12A C13A H13A 119.3 . . ?
C14A C13A C12A 121.5(6) . . ?
C14A C13A H13A 119.3 . . ?
C1A C14A H14A 120.2 . . ?
C13A C14A C1A 119.7(7) . . ?
C13A C14A H14A 120.2 . . ?
C16A C15A H15A 120.9 . . ?
C28A C15A H15A 120.9 . . ?
C28A C15A C16A 118.1(8) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A C15A 120.9(7) . . ?
C17A C16A H16A 119.5 . . ?
C16A C17A C18A 123.3(5) . . ?
C16A C17A C26A 120.2(6) . . ?
C26A C17A C18A 116.4(6) . . ?
C4A C18A H18A 108.6 . . ?
C17A C18A C4A 112.1(5) . . ?
C17A C18A H18A 108.6 . . ?
C17A C18A C19A 107.8(5) . . ?
C19A C18A C4A 111.0(5) . . ?
C19A C18A H18A 108.6 . . ?
C20A C19A C18A 124.4(5) . . ?
C20A C19A C24A 119.8(6) . . ?
C24A C19A C18A 115.7(5) . . ?
C19A C20A H20A 119.2 . . ?
C19A C20A C21A 121.6(6) . . ?
C21A C20A H20A 119.2 . . ?
C20A C21A H21A 121.0 . . ?
C22A C21A C20A 118.0(7) . . ?
C22A C21A H21A 121.0 . . ?
C21A C22A H22A 119.5 . . ?
C21A C22A C23A 121.1(7) . . ?
C23A C22A H22A 119.5 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 119.9(5) . . ?
C24A C23A H23A 120.0 . . ?
C19A C24A C25A 117.7(6) . . ?
C23A C24A C19A 119.6(6) . . ?
C23A C24A C25A 122.6(5) . . ?
C11A C25A H25A 108.2 . . ?
C24A C25A C11A 112.0(5) . . ?
C24A C25A H25A 108.2 . . ?
C26A C25A C11A 112.0(5) . . ?
C26A C25A C24A 108.2(5) . . ?
C26A C25A H25A 108.2 . . ?
C17A C26A C25A 118.4(6) . . ?
C17A C26A C27A 119.4(7) . . ?
C27A C26A C25A 122.2(6) . . ?
C26A C27A H27A 120.8 . . ?
C26A C27A C28A 118.4(7) . . ?
C28A C27A H27A 120.8 . . ?
C15A C28A C27A 122.8(8) . . ?
C15A C28A H28A 118.6 . . ?
C27A C28A H28A 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 177.2(9) . . . . ?
O1 C1 C14 C13 -177.5(9) . . . . ?
C1 C2 C3 C4 -1.4(9) . . . . ?
C2 C1 C14 C13 -3.4(9) . . . . ?
C2 C3 C4 C5 179.2(6) . . . . ?
C2 C3 C4 C13 -0.3(9) . . . . ?
C3 C4 C5 C6 -137.3(6) . . . . ?
C3 C4 C5 C19 100.2(6) . . . . ?
C3 C4 C13 C12 -177.2(5) . . . . ?
C3 C4 C13 C14 0.1(8) . . . . ?
C4 C5 C6 C7 137.6(6) . . . . ?
C4 C5 C6 C11 -44.6(7) . . . . ?
C4 C5 C19 C18 -0.4(6) . . . . ?
C4 C5 C19 C20 121.7(5) . . . . ?
C4 C13 C14 C1 1.7(9) . . . . ?
C5 C4 C13 C12 3.3(7) . . . . ?
C5 C4 C13 C14 -179.4(5) . . . . ?
C5 C6 C7 C8 178.4(5) . . . . ?
C5 C6 C11 C10 -179.9(5) . . . . ?
C5 C6 C11 C12 2.1(7) . . . . ?
C5 C19 C20 C21 99.1(6) . . . . ?
C5 C19 C20 C25 -79.3(6) . . . . ?
C6 C5 C19 C18 -122.2(5) . . . . ?
C6 C5 C19 C20 0.0(7) . . . . ?
C6 C7 C8 C9 -1.0(9) . . . . ?
C6 C11 C12 C13 42.7(7) . . . . ?
C6 C11 C12 C26 -81.3(6) . . . . ?
C7 C6 C11 C10 -2.0(8) . . . . ?
C7 C6 C11 C12 -180.0(5) . . . . ?
C7 C8 C9 C10 2.6(9) . . . . ?
C8 C9 C10 C11 -4.1(9) . . . . ?
C9 C10 C11 C6 3.8(9) . . . . ?
C9 C10 C11 C12 -178.4(5) . . . . ?
C10 C11 C12 C13 -135.1(6) . . . . ?
C10 C11 C12 C26 100.9(6) . . . . ?
C11 C6 C7 C8 0.7(8) . . . . ?
C11 C12 C13 C4 -46.1(6) . . . . ?
C11 C12 C13 C14 136.6(5) . . . . ?
C11 C12 C26 C25 0.1(6) . . . . ?
C11 C12 C26 C27 122.9(6) . . . . ?
C12 C13 C14 C1 178.9(5) . . . . ?
C12 C26 C27 C18 -78.2(6) . . . . ?
C12 C26 C27 C28 101.3(7) . . . . ?
C13 C4 C5 C6 42.2(7) . . . . ?
C13 C4 C5 C19 -80.3(6) . . . . ?
C13 C12 C26 C25 -122.5(5) . . . . ?
C13 C12 C26 C27 0.2(7) . . . . ?
C14 C1 C2 C3 3.2(10) . . . . ?
C15 C16 C17 C18 -2.4(11) . . . . ?
C16 C15 C28 C27 -1.6(12) . . . . ?
C16 C17 C18 C19 179.1(6) . . . . ?
C16 C17 C18 C27 3.6(10) . . . . ?
C17 C18 C19 C5 -97.1(6) . . . . ?
C17 C18 C19 C20 139.2(6) . . . . ?
C17 C18 C27 C26 175.8(5) . . . . ?
C17 C18 C27 C28 -3.8(9) . . . . ?
C18 C19 C20 C21 -136.8(6) . . . . ?
C18 C19 C20 C25 44.8(7) . . . . ?
C18 C27 C28 C15 2.7(10) . . . . ?
C19 C5 C6 C7 -101.0(6) . . . . ?
C19 C5 C6 C11 76.8(6) . . . . ?
C19 C18 C27 C26 0.0(8) . . . . ?
C19 C18 C27 C28 -179.6(6) . . . . ?
C19 C20 C21 C22 -176.9(5) . . . . ?
C19 C20 C25 C24 176.5(5) . . . . ?
C19 C20 C25 C26 0.8(7) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C20 C25 C26 C12 78.0(6) . . . . ?
C20 C25 C26 C27 -46.0(6) . . . . ?
C21 C20 C25 C24 -1.9(8) . . . . ?
C21 C20 C25 C26 -177.5(5) . . . . ?
C21 C22 C23 C24 -0.4(8) . . . . ?
C22 C23 C24 C25 -0.2(8) . . . . ?
C23 C24 C25 C20 1.3(8) . . . . ?
C23 C24 C25 C26 176.6(5) . . . . ?
C24 C25 C26 C12 -97.4(6) . . . . ?
C24 C25 C26 C27 138.6(5) . . . . ?
C25 C20 C21 C22 1.3(8) . . . . ?
C25 C26 C27 C18 46.3(7) . . . . ?
C25 C26 C27 C28 -134.2(6) . . . . ?
C26 C12 C13 C4 77.0(6) . . . . ?
C26 C12 C13 C14 -100.2(6) . . . . ?
C26 C27 C28 C15 -176.8(6) . . . . ?
C27 C18 C19 C5 78.5(6) . . . . ?
C27 C18 C19 C20 -45.1(7) . . . . ?
C28 C15 C16 C17 1.3(13) . . . . ?
O1A C1A C2A C3A 178.5(10) . . . . ?
O1A C1A C14A C13A -178.7(10) . . . . ?
C1A C2A C3A C4A -177.7(5) . . . . ?
C1A C2A C3A C12A 0.7(9) . . . . ?
C2A C1A C14A C13A -0.5(10) . . . . ?
C2A C3A C4A C5A -136.3(5) . . . . ?
C2A C3A C4A C18A 99.0(6) . . . . ?
C2A C3A C12A C11A -178.7(5) . . . . ?
C2A C3A C12A C13A -1.4(9) . . . . ?
C3A C4A C5A C6A 138.1(5) . . . . ?
C3A C4A C5A C10A -45.4(6) . . . . ?
C3A C4A C18A C17A 1.1(7) . . . . ?
C3A C4A C18A C19A 121.8(5) . . . . ?
C3A C12A C13A C14A 1.2(9) . . . . ?
C4A C3A C12A C11A -0.3(8) . . . . ?
C4A C3A C12A C13A 177.0(5) . . . . ?
C4A C5A C6A C7A 177.5(5) . . . . ?
C4A C5A C10A C9A 180.0(5) . . . . ?
C4A C5A C10A C11A 1.2(7) . . . . ?
C4A C18A C19A C20A 97.8(6) . . . . ?
C4A C18A C19A C24A -77.6(6) . . . . ?
C5A C4A C18A C17A -121.2(5) . . . . ?
C5A C4A C18A C19A -0.5(6) . . . . ?
C5A C6A C7A C8A 3.4(8) . . . . ?
C5A C10A C11A C12A 44.1(6) . . . . ?
C5A C10A C11A C25A -78.3(6) . . . . ?
C6A C5A C10A C9A -3.4(8) . . . . ?
C6A C5A C10A C11A 177.8(5) . . . . ?
C6A C7A C8A C9A -5.8(9) . . . . ?
C7A C8A C9A C10A 3.6(8) . . . . ?
C8A C9A C10A C5A 1.1(8) . . . . ?
C8A C9A C10A C11A 179.7(5) . . . . ?
C9A C10A C11A C12A -134.6(6) . . . . ?
C9A C10A C11A C25A 103.0(6) . . . . ?
C10A C5A C6A C7A 1.2(8) . . . . ?
C10A C11A C12A C3A -44.6(7) . . . . ?
C10A C11A C12A C13A 138.2(6) . . . . ?
C10A C11A C25A C24A -0.4(7) . . . . ?
C10A C11A C25A C26A 121.3(6) . . . . ?
C11A C12A C13A C14A 178.3(6) . . . . ?
C11A C25A C26A C17A -80.3(6) . . . . ?
C11A C25A C26A C27A 98.7(6) . . . . ?
C12A C3A C4A C5A 45.3(6) . . . . ?
C12A C3A C4A C18A -79.4(7) . . . . ?
C12A C11A C25A C24A -121.9(6) . . . . ?
C12A C11A C25A C26A -0.2(6) . . . . ?
C12A C13A C14A C1A -0.3(9) . . . . ?
C14A C1A C2A C3A 0.3(9) . . . . ?
C15A C16A C17A C18A 173.9(6) . . . . ?
C15A C16A C17A C26A -2.8(10) . . . . ?
C16A C15A C28A C27A -2.8(12) . . . . ?
C16A C17A C18A C4A -101.6(6) . . . . ?
C16A C17A C18A C19A 135.9(6) . . . . ?
C16A C17A C26A C25A 179.3(6) . . . . ?
C16A C17A C26A C27A 0.3(9) . . . . ?
C17A C18A C19A C20A -139.0(6) . . . . ?
C17A C18A C19A C24A 45.6(6) . . . . ?
C17A C26A C27A C28A 0.8(9) . . . . ?
C18A C4A C5A C6A -97.5(6) . . . . ?
C18A C4A C5A C10A 78.9(6) . . . . ?
C18A C17A C26A C25A 2.4(8) . . . . ?
C18A C17A C26A C27A -176.6(5) . . . . ?
C18A C19A C20A C21A -176.9(5) . . . . ?
C18A C19A C24A C23A 178.7(5) . . . . ?
C18A C19A C24A C25A 0.0(7) . . . . ?
C19A C20A C21A C22A 0.6(9) . . . . ?
C19A C24A C25A C11A 79.3(7) . . . . ?
C19A C24A C25A C26A -44.6(7) . . . . ?
C20A C19A C24A C23A 3.0(8) . . . . ?
C20A C19A C24A C25A -175.7(5) . . . . ?
C20A C21A C22A C23A -1.0(9) . . . . ?
C21A C22A C23A C24A 2.5(8) . . . . ?
C22A C23A C24A C19A -3.4(8) . . . . ?
C22A C23A C24A C25A 175.2(5) . . . . ?
C23A C24A C25A C11A -99.4(6) . . . . ?
C23A C24A C25A C26A 136.7(5) . . . . ?
C24A C19A C20A C21A -1.6(9) . . . . ?
C24A C25A C26A C17A 43.6(7) . . . . ?
C24A C25A C26A C27A -137.4(6) . . . . ?
C25A C11A C12A C3A 77.7(6) . . . . ?
C25A C11A C12A C13A -99.4(7) . . . . ?
C25A C26A C27A C28A -178.1(6) . . . . ?
C26A C17A C18A C4A 75.2(6) . . . . ?
C26A C17A C18A C19A -47.3(6) . . . . ?
C26A C27A C28A C15A 0.5(11) . . . . ?
C28A C15A C16A C17A 4.0(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 155 electrons were 
found in a volume of 482Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.4[C4H4O] per Asymmetric Unit 
which account for 144 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.016 -0.515 -0.522 481.9 155.2 '4 C4H4O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.071
_oxdiff_exptl_absorpt_empirical_full_min 0.510
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20210708_1
_database_code_depnum_ccdc_archive 'CCDC 2376825'
loop_
_audit_author_name
_audit_author_address
'zhen wang'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-08-10 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 O4'
_chemical_formula_sum            'C32 H28 O4'
_chemical_formula_weight         476.54
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   29.0799(2)
_cell_length_b                   14.40550(10)
_cell_length_c                   22.9347(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.9710(10)
_cell_angle_gamma                90
_cell_volume                     9594.67(13)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    28365
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.6100
_cell_measurement_theta_min      3.3990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51814
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.881
_diffrn_reflns_theta_min         3.043
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  19.00   0.50    1.00    --    0.00 -82.00   0.00   76
  2  ω    -31.00   4.00   0.50    1.00    --    0.00 -82.00 150.00   70
  3  ω    -20.00  28.00   0.50    1.00    --    0.00 -82.00 -90.00   96
  4  ω    -45.00  17.00   0.50    1.00    --    0.00 -77.00  60.00  124
  5  ω    -22.00  30.00   0.50    1.00    --    0.00 -82.00-180.00  104
  6  ω    -32.00   3.00   0.50    1.00    --    0.00 -82.00 120.00   70
  7  ω     77.00 103.00   0.50    4.00    --   94.60 -82.00   0.00   52
  8  ω     55.00  81.00   0.50    4.00    --   94.60 -45.00 120.00   52
  9  ω     29.00 122.00   0.50    4.00    --   94.60 -82.00 -60.00  186
 10  ω      6.00 126.00   0.50    4.00    --   94.60 -82.00-150.00  240
 11  ω     17.00 102.00   0.50    4.00    --   94.60 -15.00  30.00  170
 12  ω     80.00 106.00   0.50    4.00    --   94.60 -82.00 120.00   52
 13  ω     52.00 126.00   0.50    4.00    --   94.60 -82.00  60.00  148
 14  ω      6.00 103.00   0.50    4.00    --   94.60 -61.00-150.00  194
 15  ω      6.00  31.00   0.50    4.00    --   94.60 -82.00  60.00   50
 16  ω      8.00 118.00   0.50    4.00    --   94.60 -61.00  60.00  220
 17  ω      6.00  89.00   0.50    4.00    --   94.60 -30.00 -30.00  166
 18  ω      6.00 115.00   0.50    4.00    --   94.60 -61.00 -60.00  218
 19  ω    109.00 167.00   0.50    4.00    --   94.60   0.00-180.00  116
 20  ω     77.00 184.00   0.50    4.00    --   94.60  45.00 -60.00  214
 21  ω     79.00 104.00   0.50    4.00    --   94.60 -82.00 -30.00   50
 22  ω     22.00 104.00   0.50    4.00    --   94.60   0.00-180.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0512621000
_diffrn_orient_matrix_UB_12      0.0098252000
_diffrn_orient_matrix_UB_13      -0.0196868000
_diffrn_orient_matrix_UB_21      -0.0109941000
_diffrn_orient_matrix_UB_22      0.0310363000
_diffrn_orient_matrix_UB_23      0.0620193000
_diffrn_orient_matrix_UB_31      0.0082759000
_diffrn_orient_matrix_UB_32      0.1018193000
_diffrn_orient_matrix_UB_33      -0.0170126000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8465
_reflns_number_total             9603
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         9603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.044
_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)+(0.0565P)²+7.6572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1099
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C6(H6), C13(H13), C20(H20), C27(H27), C38(H38), C45(H45), C52(H52), C59(H59)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C8(H8), C10(H10), C11(H11), C15(H15), C17(H17),
 C18(H18), C22(H22), C24(H24), C25(H25), C33(H33), C34(H34), C36(H36), C40(H40),
  C41(H41), C43(H43), C47(H47), C48(H48), C50(H50), C54(H54), C55(H55), C57(H57)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.21703(3) 0.93600(6) 0.31302(4) 0.0204(2) Uani 1 1 d . . . . .
O2 O 0.30949(3) 0.91343(7) 0.70779(4) 0.0234(2) Uani 1 1 d . . . . .
O3 O 0.48914(3) 0.69656(6) 0.60053(4) 0.0229(2) Uani 1 1 d . . . . .
O4 O 0.42854(4) 1.09505(7) 0.29069(4) 0.0280(2) Uani 1 1 d . . . . .
C1 C 0.26979(4) 0.88774(9) 0.38765(5) 0.0164(2) Uani 1 1 d . . . . .
H1 H 0.263878 0.826995 0.375748 0.020 Uiso 1 1 calc R U . . .
C2 C 0.24756(4) 0.96151(9) 0.35812(5) 0.0173(2) Uani 1 1 d . . . . .
C3 C 0.25707(4) 1.05257(9) 0.37467(6) 0.0185(3) Uani 1 1 d . . . . .
H3 H 0.242945 1.101734 0.354484 0.022 Uiso 1 1 calc R U . . .
C4 C 0.28811(4) 1.06929(9) 0.42200(5) 0.0177(2) Uani 1 1 d . . . . .
H4 H 0.294617 1.130124 0.433220 0.021 Uiso 1 1 calc R U . . .
C5 C 0.30936(4) 0.99683(9) 0.45251(5) 0.0163(2) Uani 1 1 d . . . . .
C6 C 0.34265(4) 1.00991(9) 0.50477(5) 0.0168(2) Uani 1 1 d . . . . .
H6 H 0.338809 1.072748 0.520148 0.020 Uiso 1 1 calc R U . . .
C7 C 0.32968(4) 0.94044(9) 0.55100(5) 0.0169(2) Uani 1 1 d . . . . .
C8 C 0.32509(4) 0.96531(9) 0.60908(5) 0.0183(3) Uani 1 1 d . . . . .
H8 H 0.329170 1.026657 0.620881 0.022 Uiso 1 1 calc R U . . .
C9 C 0.31428(4) 0.89704(9) 0.64945(5) 0.0190(3) Uani 1 1 d . . . . .
C10 C 0.30828(4) 0.80540(9) 0.63176(6) 0.0193(3) Uani 1 1 d . . . . .
H10 H 0.301822 0.759945 0.658952 0.023 Uiso 1 1 calc R U . . .
C11 C 0.31192(4) 0.78164(9) 0.57349(6) 0.0183(3) Uani 1 1 d . . . . .
H11 H 0.307399 0.720398 0.561723 0.022 Uiso 1 1 calc R U . . .
C12 C 0.32229(4) 0.84874(9) 0.53261(5) 0.0166(2) Uani 1 1 d . . . . .
C13 C 0.32563(4) 0.82786(8) 0.46820(5) 0.0163(2) Uani 1 1 d . . . . .
H13 H 0.309328 0.769485 0.459675 0.020 Uiso 1 1 calc R U . . .
C14 C 0.30047(4) 0.90489(8) 0.43443(5) 0.0161(2) Uani 1 1 d . . . . .
C15 C 0.43561(4) 0.75504(9) 0.52913(5) 0.0179(2) Uani 1 1 d . . . . .
H15 H 0.430667 0.694477 0.516236 0.021 Uiso 1 1 calc R U . . .
C16 C 0.46667(4) 0.77272(9) 0.57659(5) 0.0185(3) Uani 1 1 d . . . . .
C17 C 0.47399(4) 0.86280(9) 0.59643(6) 0.0202(3) Uani 1 1 d . . . . .
H17 H 0.494381 0.874416 0.628173 0.024 Uiso 1 1 calc R U . . .
C18 C 0.45043(4) 0.93564(9) 0.56827(6) 0.0197(3) Uani 1 1 d . . . . .
H18 H 0.455203 0.996067 0.581506 0.024 Uiso 1 1 calc R U . . .
C19 C 0.42005(4) 0.91950(9) 0.52093(5) 0.0178(2) Uani 1 1 d . . . . .
C20 C 0.39522(4) 0.99722(9) 0.48774(5) 0.0173(2) Uani 1 1 d . . . . .
H20 H 0.411622 1.055282 0.496845 0.021 Uiso 1 1 calc R U . . .
C21 C 0.39887(4) 0.97754(9) 0.42308(5) 0.0171(2) Uani 1 1 d . . . . .
C22 C 0.41097(4) 1.04520(9) 0.38400(6) 0.0194(3) Uani 1 1 d . . . . .
H22 H 0.416438 1.105600 0.396889 0.023 Uiso 1 1 calc R U . . .
C23 C 0.41500(4) 1.02304(9) 0.32504(6) 0.0202(3) Uani 1 1 d . . . . .
C24 C 0.40634(4) 0.93321(9) 0.30551(6) 0.0208(3) Uani 1 1 d . . . . .
H24 H 0.409086 0.918185 0.266410 0.025 Uiso 1 1 calc R U . . .
C25 C 0.39344(4) 0.86544(9) 0.34528(6) 0.0189(3) Uani 1 1 d . . . . .
H25 H 0.386969 0.805530 0.332152 0.023 Uiso 1 1 calc R U . . .
C26 C 0.39017(4) 0.88631(9) 0.40383(5) 0.0169(2) Uani 1 1 d . . . . .
C27 C 0.37795(4) 0.81592(8) 0.44977(5) 0.0165(2) Uani 1 1 d . . . . .
H27 H 0.381575 0.753468 0.433687 0.020 Uiso 1 1 calc R U . . .
C28 C 0.41227(4) 0.82785(9) 0.50144(5) 0.0168(2) Uani 1 1 d . . . . .
C29 C 0.51119(5) 0.70776(10) 0.65702(6) 0.0233(3) Uani 1 1 d . . . . .
H29A H 0.534410 0.754957 0.655591 0.035 Uiso 1 1 calc R U . . .
H29B H 0.525205 0.650177 0.669306 0.035 Uiso 1 1 calc R U . . .
H29C H 0.488814 0.725681 0.684229 0.035 Uiso 1 1 calc R U . . .
C30 C 0.43265(6) 1.07676(11) 0.23003(6) 0.0309(3) Uani 1 1 d . . . . .
H30A H 0.441668 1.132523 0.210749 0.046 Uiso 1 1 calc R U . . .
H30B H 0.403554 1.055863 0.213203 0.046 Uiso 1 1 calc R U . . .
H30C H 0.455486 1.029602 0.225335 0.046 Uiso 1 1 calc R U . . .
C31 C 0.19465(5) 1.00876(10) 0.27986(6) 0.0254(3) Uani 1 1 d . . . . .
H31A H 0.174958 0.982245 0.249362 0.038 Uiso 1 1 calc R U . . .
H31B H 0.217407 1.047231 0.262967 0.038 Uiso 1 1 calc R U . . .
H31C H 0.176591 1.045601 0.305006 0.038 Uiso 1 1 calc R U . . .
C32 C 0.30547(5) 1.00809(10) 0.72491(6) 0.0257(3) Uani 1 1 d . . . . .
H32A H 0.279164 1.035440 0.704536 0.038 Uiso 1 1 calc R U . . .
H32B H 0.332747 1.041235 0.715504 0.038 Uiso 1 1 calc R U . . .
H32C H 0.301780 1.011335 0.766213 0.038 Uiso 1 1 calc R U . . .
O5 O 0.44733(3) 0.15675(7) 0.63148(4) 0.0284(2) Uani 1 1 d . . . . .
O6 O 0.22898(3) 0.28926(7) 0.32005(4) 0.0212(2) Uani 1 1 d . . . . .
O7 O 0.37589(4) 0.64305(7) 0.28622(4) 0.0250(2) Uani 1 1 d . . . . .
O8 O 0.42223(3) 0.57327(7) 0.68688(4) 0.0245(2) Uani 1 1 d . . . . .
C33 C 0.34163(4) 0.27823(9) 0.58862(6) 0.0189(3) Uani 1 1 d . . . . .
H33 H 0.313746 0.291865 0.604793 0.023 Uiso 1 1 calc R U . . .
C34 C 0.37424(5) 0.22542(9) 0.62008(6) 0.0213(3) Uani 1 1 d . . . . .
H34 H 0.368024 0.203109 0.656898 0.026 Uiso 1 1 calc R U . . .
C35 C 0.41629(5) 0.20597(9) 0.59633(6) 0.0216(3) Uani 1 1 d . . . . .
C36 C 0.42480(4) 0.23509(9) 0.54006(6) 0.0199(3) Uani 1 1 d . . . . .
H36 H 0.452384 0.219977 0.523592 0.024 Uiso 1 1 calc R U . . .
C37 C 0.39159(4) 0.28713(8) 0.50860(5) 0.0173(2) Uani 1 1 d . . . . .
C38 C 0.39962(4) 0.32683(9) 0.44903(5) 0.0176(2) Uani 1 1 d . . . . .
H38 H 0.423955 0.290728 0.431599 0.021 Uiso 1 1 calc R U . . .
C39 C 0.35571(4) 0.31621(9) 0.41108(5) 0.0175(2) Uani 1 1 d . . . . .
C40 C 0.35418(4) 0.28213(9) 0.35465(6) 0.0197(3) Uani 1 1 d . . . . .
H40 H 0.381482 0.265083 0.338167 0.024 Uiso 1 1 calc R U . . .
C41 C 0.31269(5) 0.27267(9) 0.32183(5) 0.0201(3) Uani 1 1 d . . . . .
H41 H 0.312199 0.249820 0.283877 0.024 Uiso 1 1 calc R U . . .
C42 C 0.27207(4) 0.29816(9) 0.34706(5) 0.0182(3) Uani 1 1 d . . . . .
C43 C 0.27284(4) 0.33229(9) 0.40413(5) 0.0171(2) Uani 1 1 d . . . . .
H43 H 0.245506 0.349050 0.420650 0.021 Uiso 1 1 calc R U . . .
C44 C 0.31438(4) 0.34117(8) 0.43612(5) 0.0166(2) Uani 1 1 d . . . . .
C45 C 0.31765(4) 0.37513(9) 0.49876(5) 0.0166(2) Uani 1 1 d . . . . .
H45 H 0.287105 0.370020 0.514641 0.020 Uiso 1 1 calc R U . . .
C46 C 0.35023(4) 0.31095(8) 0.53318(5) 0.0170(2) Uani 1 1 d . . . . .
C47 C 0.31282(5) 0.58158(9) 0.41301(6) 0.0194(3) Uani 1 1 d . . . . .
H47 H 0.284411 0.595162 0.427799 0.023 Uiso 1 1 calc R U . . .
C48 C 0.32460(5) 0.62000(9) 0.36048(6) 0.0216(3) Uani 1 1 d . . . . .
H48 H 0.304188 0.659604 0.340237 0.026 Uiso 1 1 calc R U . . .
C49 C 0.36705(5) 0.59938(9) 0.33789(5) 0.0203(3) Uani 1 1 d . . . . .
C50 C 0.39732(4) 0.53851(9) 0.36758(5) 0.0196(3) Uani 1 1 d . . . . .
H50 H 0.425397 0.523875 0.352225 0.024 Uiso 1 1 calc R U . . .
C51 C 0.38532(4) 0.49968(9) 0.42040(5) 0.0181(3) Uani 1 1 d . . . . .
C52 C 0.41654(4) 0.43336(9) 0.45520(5) 0.0177(2) Uani 1 1 d . . . . .
H52 H 0.447567 0.437927 0.440684 0.021 Uiso 1 1 calc R U . . .
C53 C 0.41846(4) 0.46478(8) 0.51849(5) 0.0173(2) Uani 1 1 d . . . . .
C54 C 0.45860(4) 0.46344(9) 0.55424(6) 0.0191(3) Uani 1 1 d . . . . .
H54 H 0.485642 0.440127 0.539975 0.023 Uiso 1 1 calc R U . . .
C55 C 0.45857(4) 0.49659(9) 0.61097(6) 0.0207(3) Uani 1 1 d . . . . .
H55 H 0.485224 0.493522 0.635117 0.025 Uiso 1 1 calc R U . . .
C56 C 0.41855(5) 0.53448(9) 0.63167(5) 0.0191(3) Uani 1 1 d . . . . .
C57 C 0.37750(4) 0.53157(9) 0.59760(5) 0.0182(3) Uani 1 1 d . . . . .
H57 H 0.350448 0.554283 0.612161 0.022 Uiso 1 1 calc R U . . .
C58 C 0.37733(4) 0.49441(8) 0.54160(5) 0.0169(2) Uani 1 1 d . . . . .
C59 C 0.33375(4) 0.48246(8) 0.50302(5) 0.0166(2) Uani 1 1 d . . . . .
H59 H 0.309108 0.518684 0.519698 0.020 Uiso 1 1 calc R U . . .
C60 C 0.34329(4) 0.52275(8) 0.44378(5) 0.0173(2) Uani 1 1 d . . . . .
C61 C 0.42016(6) 0.62968(11) 0.26361(6) 0.0314(3) Uani 1 1 d . . . . .
H61A H 0.422383 0.665464 0.228557 0.047 Uiso 1 1 calc R U . . .
H61B H 0.424388 0.565115 0.255013 0.047 Uiso 1 1 calc R U . . .
H61C H 0.443516 0.649457 0.292036 0.047 Uiso 1 1 calc R U . . .
C62 C 0.39496(5) 0.65427(10) 0.69518(6) 0.0255(3) Uani 1 1 d . . . . .
H62A H 0.398732 0.696717 0.663515 0.038 Uiso 1 1 calc R U . . .
H62B H 0.404695 0.683577 0.731339 0.038 Uiso 1 1 calc R U . . .
H62C H 0.363142 0.636939 0.696271 0.038 Uiso 1 1 calc R U . . .
C63 C 0.22653(5) 0.26456(10) 0.25980(6) 0.0231(3) Uani 1 1 d . . . . .
H63A H 0.241565 0.311277 0.237801 0.035 Uiso 1 1 calc R U . . .
H63B H 0.194848 0.259861 0.246128 0.035 Uiso 1 1 calc R U . . .
H63C H 0.241512 0.205910 0.254890 0.035 Uiso 1 1 calc R U . . .
C64 C 0.49452(5) 0.16298(12) 0.61730(8) 0.0389(4) Uani 1 1 d . . . . .
H64A H 0.498505 0.133150 0.580471 0.058 Uiso 1 1 calc R U . . .
H64B H 0.513514 0.132887 0.647115 0.058 Uiso 1 1 calc R U . . .
H64C H 0.503222 0.227077 0.614780 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O1 C2 1.3777(15) . ?
O1 C31 1.4314(16) . ?
O2 C9 1.3730(15) . ?
O2 C32 1.4254(17) . ?
O3 C16 1.3766(15) . ?
O3 C29 1.4246(16) . ?
O4 C23 1.3725(16) . ?
O4 C30 1.4269(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.4002(18) . ?
C1 C14 1.3815(17) . ?
C2 C3 1.3894(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.3964(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.3843(18) . ?
C5 C6 1.5128(17) . ?
C5 C14 1.4077(17) . ?
C6 H6 0.9800 . ?
C6 C7 1.5197(17) . ?
C6 C20 1.6078(17) . ?
C7 C8 1.3927(17) . ?
C7 C12 1.3998(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.3976(18) . ?
C9 C10 1.3894(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.3889(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.3905(18) . ?
C12 C13 1.5157(17) . ?
C13 H13 0.9800 . ?
C13 C14 1.5191(17) . ?
C13 C27 1.6094(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.4012(18) . ?
C15 C28 1.3855(18) . ?
C16 C17 1.3879(19) . ?
C17 H17 0.9300 . ?
C17 C18 1.3935(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.3834(18) . ?
C19 C20 1.5156(17) . ?
C19 C28 1.4083(17) . ?
C20 H20 0.9800 . ?
C20 C21 1.5190(17) . ?
C21 C22 1.3820(18) . ?
C21 C26 1.4051(18) . ?
C22 H22 0.9300 . ?
C22 C23 1.4002(18) . ?
C23 C24 1.3881(19) . ?
C24 H24 0.9300 . ?
C24 C25 1.4005(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.3842(18) . ?
C26 C27 1.5177(17) . ?
C27 H27 0.9800 . ?
C27 C28 1.5190(17) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O5 C35 1.3755(16) . ?
O5 C64 1.4292(19) . ?
O6 C42 1.3747(15) . ?
O6 C63 1.4250(15) . ?
O7 C49 1.3777(16) . ?
O7 C61 1.4256(18) . ?
O8 C56 1.3832(15) . ?
O8 C62 1.4292(17) . ?
C33 H33 0.9300 . ?
C33 C34 1.3883(18) . ?
C33 C46 1.3909(18) . ?
C34 H34 0.9300 . ?
C34 C35 1.3927(19) . ?
C35 C36 1.3913(19) . ?
C36 H36 0.9300 . ?
C36 C37 1.3938(18) . ?
C37 C38 1.5104(17) . ?
C37 C46 1.3974(18) . ?
C38 H38 0.9800 . ?
C38 C39 1.5155(17) . ?
C38 C52 1.6154(17) . ?
C39 C40 1.3828(18) . ?
C39 C44 1.4052(17) . ?
C40 H40 0.9300 . ?
C40 C41 1.3952(18) . ?
C41 H41 0.9300 . ?
C41 C42 1.3915(19) . ?
C42 C43 1.3973(17) . ?
C43 H43 0.9300 . ?
C43 C44 1.3863(17) . ?
C44 C45 1.5159(16) . ?
C45 H45 0.9800 . ?
C45 C46 1.5159(17) . ?
C45 C59 1.6170(17) . ?
C47 H47 0.9300 . ?
C47 C48 1.3849(19) . ?
C47 C60 1.3915(18) . ?
C48 H48 0.9300 . ?
C48 C49 1.3952(19) . ?
C49 C50 1.3947(19) . ?
C50 H50 0.9300 . ?
C50 C51 1.3951(18) . ?
C51 C52 1.5161(17) . ?
C51 C60 1.3998(18) . ?
C52 H52 0.9800 . ?
C52 C53 1.5188(17) . ?
C53 C54 1.3915(17) . ?
C53 C58 1.3997(18) . ?
C54 H54 0.9300 . ?
C54 C55 1.3859(18) . ?
C55 H55 0.9300 . ?
C55 C56 1.3909(19) . ?
C56 C57 1.3930(18) . ?
C57 H57 0.9300 . ?
C57 C58 1.3911(18) . ?
C58 C59 1.5175(17) . ?
C59 H59 0.9800 . ?
C59 C60 1.5162(17) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?

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
C2 O1 C31 117.46(10) . . ?
C9 O2 C32 116.54(10) . . ?
C16 O3 C29 117.03(10) . . ?
C23 O4 C30 117.46(11) . . ?
C2 C1 H1 119.9 . . ?
C14 C1 H1 119.9 . . ?
C14 C1 C2 120.21(12) . . ?
O1 C2 C1 115.10(11) . . ?
O1 C2 C3 124.63(11) . . ?
C3 C2 C1 120.27(11) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.12(11) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.10(12) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 123.85(11) . . ?
C4 C5 C14 119.35(11) . . ?
C14 C5 C6 116.80(11) . . ?
C5 C6 H6 108.7 . . ?
C5 C6 C7 107.39(10) . . ?
C5 C6 C20 111.77(10) . . ?
C7 C6 H6 108.7 . . ?
C7 C6 C20 111.60(10) . . ?
C20 C6 H6 108.7 . . ?
C8 C7 C6 122.52(11) . . ?
C8 C7 C12 120.67(11) . . ?
C12 C7 C6 116.81(11) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.25(12) . . ?
C9 C8 H8 120.4 . . ?
O2 C9 C8 124.21(12) . . ?
O2 C9 C10 115.49(11) . . ?
C10 C9 C8 120.30(12) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.02(12) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.50(12) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C13 117.66(11) . . ?
C11 C12 C7 119.22(11) . . ?
C11 C12 C13 123.11(11) . . ?
C12 C13 H13 108.1 . . ?
C12 C13 C14 107.36(10) . . ?
C12 C13 C27 112.73(10) . . ?
C14 C13 H13 108.1 . . ?
C14 C13 C27 112.40(10) . . ?
C27 C13 H13 108.1 . . ?
C1 C14 C5 119.90(11) . . ?
C1 C14 C13 122.67(11) . . ?
C5 C14 C13 117.44(11) . . ?
C16 C15 H15 120.0 . . ?
C28 C15 H15 120.0 . . ?
C28 C15 C16 119.95(12) . . ?
O3 C16 C15 116.01(11) . . ?
O3 C16 C17 123.56(11) . . ?
C17 C16 C15 120.42(12) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.26(12) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.06(12) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 122.56(11) . . ?
C18 C19 C28 119.48(12) . . ?
C28 C19 C20 117.94(11) . . ?
C6 C20 H20 108.0 . . ?
C19 C20 C6 113.34(10) . . ?
C19 C20 H20 108.0 . . ?
C19 C20 C21 107.27(10) . . ?
C21 C20 C6 111.95(10) . . ?
C21 C20 H20 108.0 . . ?
C22 C21 C20 122.31(11) . . ?
C22 C21 C26 120.24(12) . . ?
C26 C21 C20 117.44(11) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.16(12) . . ?
C23 C22 H22 119.9 . . ?
O4 C23 C22 115.02(12) . . ?
O4 C23 C24 124.89(12) . . ?
C24 C23 C22 120.08(12) . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.35(12) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.97(12) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C27 116.85(11) . . ?
C25 C26 C21 119.19(11) . . ?
C25 C26 C27 123.96(11) . . ?
C13 C27 H27 108.6 . . ?
C26 C27 C13 111.68(10) . . ?
C26 C27 H27 108.6 . . ?
C26 C27 C28 107.34(10) . . ?
C28 C27 C13 112.01(10) . . ?
C28 C27 H27 108.6 . . ?
C15 C28 C19 119.83(11) . . ?
C15 C28 C27 123.94(11) . . ?
C19 C28 C27 116.23(11) . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 H32A 109.5 . . ?
O2 C32 H32B 109.5 . . ?
O2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 O5 C64 116.29(11) . . ?
C42 O6 C63 117.32(10) . . ?
C49 O7 C61 117.61(11) . . ?
C56 O8 C62 115.76(10) . . ?
C34 C33 H33 119.6 . . ?
C34 C33 C46 120.70(12) . . ?
C46 C33 H33 119.6 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.80(12) . . ?
C35 C34 H34 120.1 . . ?
O5 C35 C34 115.93(12) . . ?
O5 C35 C36 123.80(12) . . ?
C36 C35 C34 120.27(12) . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.38(12) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 122.44(11) . . ?
C36 C37 C46 120.74(12) . . ?
C46 C37 C38 116.65(11) . . ?
C37 C38 H38 108.5 . . ?
C37 C38 C39 108.42(10) . . ?
C37 C38 C52 109.95(10) . . ?
C39 C38 H38 108.5 . . ?
C39 C38 C52 112.95(10) . . ?
C52 C38 H38 108.5 . . ?
C40 C39 C38 123.96(11) . . ?
C40 C39 C44 119.12(11) . . ?
C44 C39 C38 116.91(11) . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.64(12) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 120.7 . . ?
C42 C41 C40 118.61(12) . . ?
C42 C41 H41 120.7 . . ?
O6 C42 C41 124.16(11) . . ?
O6 C42 C43 115.16(11) . . ?
C41 C42 C43 120.64(11) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.97(12) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C45 117.19(11) . . ?
C43 C44 C39 120.02(11) . . ?
C43 C44 C45 122.77(11) . . ?
C44 C45 H45 108.3 . . ?
C44 C45 C59 111.69(10) . . ?
C46 C45 C44 107.66(10) . . ?
C46 C45 H45 108.3 . . ?
C46 C45 C59 112.37(10) . . ?
C59 C45 H45 108.3 . . ?
C33 C46 C37 118.99(12) . . ?
C33 C46 C45 123.08(11) . . ?
C37 C46 C45 117.88(11) . . ?
C48 C47 H47 119.8 . . ?
C48 C47 C60 120.32(12) . . ?
C60 C47 H47 119.8 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.10(12) . . ?
C49 C48 H48 120.0 . . ?
O7 C49 C48 115.49(12) . . ?
O7 C49 C50 124.46(12) . . ?
C50 C49 C48 120.05(12) . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.74(12) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 C52 122.67(12) . . ?
C50 C51 C60 120.00(12) . . ?
C60 C51 C52 117.32(11) . . ?
C38 C52 H52 108.4 . . ?
C51 C52 C38 112.41(10) . . ?
C51 C52 H52 108.4 . . ?
C51 C52 C53 107.85(10) . . ?
C53 C52 C38 111.27(10) . . ?
C53 C52 H52 108.4 . . ?
C54 C53 C52 123.18(11) . . ?
C54 C53 C58 119.22(12) . . ?
C58 C53 C52 117.58(11) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.47(12) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.79(12) . . ?
C56 C55 H55 120.1 . . ?
O8 C56 C55 116.39(11) . . ?
O8 C56 C57 123.30(12) . . ?
C55 C56 C57 120.30(12) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 C56 119.43(12) . . ?
C58 C57 H57 120.3 . . ?
C53 C58 C59 116.67(11) . . ?
C57 C58 C53 120.31(11) . . ?
C57 C58 C59 123.02(11) . . ?
C45 C59 H59 108.5 . . ?
C58 C59 C45 111.97(10) . . ?
C58 C59 H59 108.5 . . ?
C60 C59 C45 112.20(10) . . ?
C60 C59 C58 107.04(10) . . ?
C60 C59 H59 108.5 . . ?
C47 C60 C51 119.74(12) . . ?
C47 C60 C59 123.10(11) . . ?
C51 C60 C59 117.15(11) . . ?
O7 C61 H61A 109.5 . . ?
O7 C61 H61B 109.5 . . ?
O7 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O8 C62 H62A 109.5 . . ?
O8 C62 H62B 109.5 . . ?
O8 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O6 C63 H63A 109.5 . . ?
O6 C63 H63B 109.5 . . ?
O6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O5 C64 H64A 109.5 . . ?
O5 C64 H64B 109.5 . . ?
O5 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 178.71(11) . . . . ?
O2 C9 C10 C11 179.33(11) . . . . ?
O3 C16 C17 C18 178.30(12) . . . . ?
O4 C23 C24 C25 178.93(12) . . . . ?
C1 C2 C3 C4 -1.65(18) . . . . ?
C2 C1 C14 C5 0.10(18) . . . . ?
C2 C1 C14 C13 179.99(11) . . . . ?
C2 C3 C4 C5 -0.08(18) . . . . ?
C3 C4 C5 C6 -178.89(11) . . . . ?
C3 C4 C5 C14 1.79(18) . . . . ?
C4 C5 C6 C7 135.19(12) . . . . ?
C4 C5 C6 C20 -102.10(14) . . . . ?
C4 C5 C14 C1 -1.80(18) . . . . ?
C4 C5 C14 C13 178.30(11) . . . . ?
C5 C6 C7 C8 -132.16(12) . . . . ?
C5 C6 C7 C12 47.72(14) . . . . ?
C5 C6 C20 C19 -120.09(11) . . . . ?
C5 C6 C20 C21 1.41(14) . . . . ?
C6 C5 C14 C1 178.84(11) . . . . ?
C6 C5 C14 C13 -1.06(16) . . . . ?
C6 C7 C8 C9 -178.29(11) . . . . ?
C6 C7 C12 C11 177.76(11) . . . . ?
C6 C7 C12 C13 -2.80(16) . . . . ?
C6 C20 C21 C22 101.39(14) . . . . ?
C6 C20 C21 C26 -79.68(13) . . . . ?
C7 C6 C20 C19 0.19(14) . . . . ?
C7 C6 C20 C21 121.69(11) . . . . ?
C7 C8 C9 O2 179.16(11) . . . . ?
C7 C8 C9 C10 0.13(19) . . . . ?
C7 C12 C13 C14 -43.62(14) . . . . ?
C7 C12 C13 C27 80.70(14) . . . . ?
C8 C7 C12 C11 -2.36(18) . . . . ?
C8 C7 C12 C13 177.07(11) . . . . ?
C8 C9 C10 C11 -1.56(19) . . . . ?
C9 C10 C11 C12 1.03(19) . . . . ?
C10 C11 C12 C7 0.92(18) . . . . ?
C10 C11 C12 C13 -178.49(11) . . . . ?
C11 C12 C13 C14 135.79(12) . . . . ?
C11 C12 C13 C27 -99.88(14) . . . . ?
C12 C7 C8 C9 1.84(18) . . . . ?
C12 C13 C14 C1 -134.17(12) . . . . ?
C12 C13 C14 C5 45.73(14) . . . . ?
C12 C13 C27 C26 -120.14(11) . . . . ?
C12 C13 C27 C28 0.30(14) . . . . ?
C13 C27 C28 C15 104.98(13) . . . . ?
C13 C27 C28 C19 -75.33(13) . . . . ?
C14 C1 C2 O1 -178.69(11) . . . . ?
C14 C1 C2 C3 1.64(18) . . . . ?
C14 C5 C6 C7 -45.48(14) . . . . ?
C14 C5 C6 C20 77.23(13) . . . . ?
C14 C13 C27 C26 1.37(14) . . . . ?
C14 C13 C27 C28 121.81(11) . . . . ?
C15 C16 C17 C18 -0.63(19) . . . . ?
C16 C15 C28 C19 0.34(18) . . . . ?
C16 C15 C28 C27 -179.97(11) . . . . ?
C16 C17 C18 C19 -0.13(19) . . . . ?
C17 C18 C19 C20 -177.56(12) . . . . ?
C17 C18 C19 C28 0.98(19) . . . . ?
C18 C19 C20 C6 -101.45(14) . . . . ?
C18 C19 C20 C21 134.46(12) . . . . ?
C18 C19 C28 C15 -1.09(18) . . . . ?
C18 C19 C28 C27 179.20(11) . . . . ?
C19 C20 C21 C22 -133.68(12) . . . . ?
C19 C20 C21 C26 45.25(14) . . . . ?
C20 C6 C7 C8 105.03(13) . . . . ?
C20 C6 C7 C12 -75.10(13) . . . . ?
C20 C19 C28 C15 177.52(11) . . . . ?
C20 C19 C28 C27 -2.19(16) . . . . ?
C20 C21 C22 C23 178.37(11) . . . . ?
C20 C21 C26 C25 -179.58(11) . . . . ?
C20 C21 C26 C27 -0.05(16) . . . . ?
C21 C22 C23 O4 -178.11(11) . . . . ?
C21 C22 C23 C24 0.74(19) . . . . ?
C21 C26 C27 C13 76.60(13) . . . . ?
C21 C26 C27 C28 -46.53(14) . . . . ?
C22 C21 C26 C25 -0.62(18) . . . . ?
C22 C21 C26 C27 178.91(11) . . . . ?
C22 C23 C24 C25 0.21(19) . . . . ?
C23 C24 C25 C26 -1.39(19) . . . . ?
C24 C25 C26 C21 1.59(19) . . . . ?
C24 C25 C26 C27 -177.91(12) . . . . ?
C25 C26 C27 C13 -103.89(13) . . . . ?
C25 C26 C27 C28 132.98(12) . . . . ?
C26 C21 C22 C23 -0.53(19) . . . . ?
C26 C27 C28 C15 -132.09(12) . . . . ?
C26 C27 C28 C19 47.61(14) . . . . ?
C27 C13 C14 C1 101.30(13) . . . . ?
C27 C13 C14 C5 -78.80(13) . . . . ?
C28 C15 C16 O3 -178.48(11) . . . . ?
C28 C15 C16 C17 0.53(19) . . . . ?
C28 C19 C20 C6 79.98(14) . . . . ?
C28 C19 C20 C21 -44.10(15) . . . . ?
C29 O3 C16 C15 -163.93(11) . . . . ?
C29 O3 C16 C17 17.09(18) . . . . ?
C30 O4 C23 C22 -179.20(12) . . . . ?
C30 O4 C23 C24 2.02(19) . . . . ?
C31 O1 C2 C1 -177.64(11) . . . . ?
C31 O1 C2 C3 2.01(18) . . . . ?
C32 O2 C9 C8 14.14(18) . . . . ?
C32 O2 C9 C10 -166.79(12) . . . . ?
O5 C35 C36 C37 -178.04(12) . . . . ?
O6 C42 C43 C44 177.91(11) . . . . ?
O7 C49 C50 C51 178.53(11) . . . . ?
O8 C56 C57 C58 177.53(11) . . . . ?
C33 C34 C35 O5 177.23(12) . . . . ?
C33 C34 C35 C36 -3.35(19) . . . . ?
C34 C33 C46 C37 2.26(18) . . . . ?
C34 C33 C46 C45 -174.99(12) . . . . ?
C34 C35 C36 C37 2.59(19) . . . . ?
C35 C36 C37 C38 175.66(11) . . . . ?
C35 C36 C37 C46 0.62(18) . . . . ?
C36 C37 C38 C39 140.07(12) . . . . ?
C36 C37 C38 C52 -96.00(13) . . . . ?
C36 C37 C46 C33 -3.03(18) . . . . ?
C36 C37 C46 C45 174.37(11) . . . . ?
C37 C38 C39 C40 -133.00(13) . . . . ?
C37 C38 C39 C44 45.66(15) . . . . ?
C37 C38 C52 C51 -122.60(11) . . . . ?
C37 C38 C52 C53 -1.52(14) . . . . ?
C38 C37 C46 C33 -178.34(11) . . . . ?
C38 C37 C46 C45 -0.95(16) . . . . ?
C38 C39 C40 C41 179.18(12) . . . . ?
C38 C39 C44 C43 -179.31(11) . . . . ?
C38 C39 C44 C45 -0.72(16) . . . . ?
C38 C52 C53 C54 96.05(14) . . . . ?
C38 C52 C53 C58 -82.52(13) . . . . ?
C39 C38 C52 C51 -1.34(15) . . . . ?
C39 C38 C52 C53 119.74(11) . . . . ?
C39 C40 C41 C42 -0.2(2) . . . . ?
C39 C44 C45 C46 -44.30(14) . . . . ?
C39 C44 C45 C59 79.51(13) . . . . ?
C40 C39 C44 C43 -0.58(18) . . . . ?
C40 C39 C44 C45 178.01(11) . . . . ?
C40 C41 C42 O6 -177.73(12) . . . . ?
C40 C41 C42 C43 -0.14(19) . . . . ?
C41 C42 C43 C44 0.11(19) . . . . ?
C42 C43 C44 C39 0.25(18) . . . . ?
C42 C43 C44 C45 -178.25(11) . . . . ?
C43 C44 C45 C46 134.24(12) . . . . ?
C43 C44 C45 C59 -101.95(13) . . . . ?
C44 C39 C40 C41 0.55(19) . . . . ?
C44 C45 C46 C33 -137.22(12) . . . . ?
C44 C45 C46 C37 45.50(14) . . . . ?
C44 C45 C59 C58 -122.29(11) . . . . ?
C44 C45 C59 C60 -1.90(14) . . . . ?
C45 C59 C60 C47 102.70(13) . . . . ?
C45 C59 C60 C51 -78.32(13) . . . . ?
C46 C33 C34 C35 0.90(19) . . . . ?
C46 C37 C38 C39 -44.70(14) . . . . ?
C46 C37 C38 C52 79.23(13) . . . . ?
C46 C45 C59 C58 -1.18(14) . . . . ?
C46 C45 C59 C60 119.21(11) . . . . ?
C47 C48 C49 O7 -178.36(11) . . . . ?
C47 C48 C49 C50 1.31(19) . . . . ?
C48 C47 C60 C51 -2.36(18) . . . . ?
C48 C47 C60 C59 176.59(11) . . . . ?
C48 C49 C50 C51 -1.11(18) . . . . ?
C49 C50 C51 C52 -179.74(11) . . . . ?
C49 C50 C51 C60 -0.81(18) . . . . ?
C50 C51 C52 C38 -103.98(13) . . . . ?
C50 C51 C52 C53 133.00(12) . . . . ?
C50 C51 C60 C47 2.54(18) . . . . ?
C50 C51 C60 C59 -176.47(11) . . . . ?
C51 C52 C53 C54 -140.23(12) . . . . ?
C51 C52 C53 C58 41.19(15) . . . . ?
C52 C38 C39 C40 104.88(14) . . . . ?
C52 C38 C39 C44 -76.45(14) . . . . ?
C52 C51 C60 C47 -178.47(11) . . . . ?
C52 C51 C60 C59 2.52(16) . . . . ?
C52 C53 C54 C55 177.34(12) . . . . ?
C52 C53 C58 C57 -174.40(11) . . . . ?
C52 C53 C58 C59 6.39(16) . . . . ?
C53 C54 C55 C56 -2.27(19) . . . . ?
C53 C58 C59 C45 73.75(14) . . . . ?
C53 C58 C59 C60 -49.60(14) . . . . ?
C54 C53 C58 C57 6.97(18) . . . . ?
C54 C53 C58 C59 -172.24(11) . . . . ?
C54 C55 C56 O8 -174.63(11) . . . . ?
C54 C55 C56 C57 5.88(19) . . . . ?
C55 C56 C57 C58 -3.02(19) . . . . ?
C56 C57 C58 C53 -3.43(19) . . . . ?
C56 C57 C58 C59 175.74(11) . . . . ?
C57 C58 C59 C45 -105.44(13) . . . . ?
C57 C58 C59 C60 131.21(12) . . . . ?
C58 C53 C54 C55 -4.11(19) . . . . ?
C58 C59 C60 C47 -134.09(12) . . . . ?
C58 C59 C60 C51 44.89(14) . . . . ?
C59 C45 C46 C33 99.38(14) . . . . ?
C59 C45 C46 C37 -77.90(14) . . . . ?
C60 C47 C48 C49 0.43(19) . . . . ?
C60 C51 C52 C38 77.07(14) . . . . ?
C60 C51 C52 C53 -45.95(14) . . . . ?
C61 O7 C49 C48 175.44(12) . . . . ?
C61 O7 C49 C50 -4.21(18) . . . . ?
C62 O8 C56 C55 143.98(12) . . . . ?
C62 O8 C56 C57 -36.55(17) . . . . ?
C63 O6 C42 C41 -9.04(18) . . . . ?
C63 O6 C42 C43 173.25(11) . . . . ?
C64 O5 C35 C34 -159.54(13) . . . . ?
C64 O5 C35 C36 21.06(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.885
_oxdiff_exptl_absorpt_empirical_full_min 0.388
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20220713_1
_database_code_depnum_ccdc_archive 'CCDC 2376824'
loop_
_audit_author_name
_audit_author_address
'zhen wang'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-08-10 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_audit_creation_date             2022-07-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 O2'
_chemical_formula_sum            'C30 H24 O2'
_chemical_formula_weight         416.49
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.5743(3)
_cell_length_b                   8.02250(10)
_cell_length_c                   11.7565(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.648(2)
_cell_angle_gamma                90
_cell_volume                     2085.28(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25809
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8130
_cell_measurement_theta_min      3.9680
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            48372
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.441
_diffrn_reflns_theta_min         1.998
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  30.00   0.50    0.50    --    0.00 -82.00-180.00  124
  2  ω      5.00  46.00   0.50    0.50    --   32.00  72.00 171.49   82
  3  ω     82.00 120.00   0.50    0.50    --   32.00  72.00 171.49   76
  4  ω    -44.00  55.00   0.50    0.50    --   36.00 -50.00 -95.85  198
  5  ω     22.00  58.00   0.50    0.50    --   48.00  72.00 128.33   72
  6  ω     24.00  82.00   0.50    0.50    --   48.00  72.00-113.28  116
  7  ω     62.00  89.00   0.50    0.50    --   48.00  72.00 128.33   54
  8  ω    100.00 126.00   0.50    0.50    --   48.00  72.00-113.28   52
  9  ω     25.00  55.00   0.50    0.50    --   52.00  72.00-175.98   60
 10  ω     25.00  57.00   0.50    0.50    --   52.00  72.00 -63.40   64
 11  ω     32.00  87.00   0.50    0.50    --   56.00  75.00   5.17  110
 12  ω     34.00  67.00   0.50    0.50    --   60.00  73.00 -38.81   66
 13  ω     36.00  74.00   0.50    0.50    --   64.00  75.00  38.52   76
 14  ω     40.00  80.00   0.50    0.50    --   68.00  75.00  54.76   80
 15  ω    131.00 157.00   0.50    0.50    --   72.00  75.00 -87.01   52
 16  ω     46.00  72.00   0.50    0.50    --   72.00  73.00-120.27   52
 17  ω    117.00 158.00   0.50    0.50    --   72.00  74.00 150.78   82
 18  ω     46.00  72.00   0.50    0.50    --   72.00  73.00  88.09   52
 19  ω     44.00  93.00   0.50    0.50    --   72.00  75.00 -87.01   98
 20  ω     44.00  81.00   0.50    0.50    --   72.00  74.00 -26.11   74
 21  ω     44.00  91.00   0.50    0.50    --   72.00  74.00 150.78   94
 22  ω     48.00  97.00   0.50    0.50    --   76.00  75.00 110.49   98
 23  ω     48.00  85.00   0.50    0.50    --   76.00  75.00-168.62   74
 24  ω     48.00  80.00   0.50    0.50    --   76.00  74.00 -68.99   64
 25  ω    129.00 155.00   0.50    0.50    --   76.00  75.00-168.62   52
 26  ω     99.00 128.00   0.50    0.50    --   80.00  74.00  85.74   58
 27  ω     52.00  94.00   0.50    0.50    --   80.00  74.00  85.74   84
 28  ω     86.00 160.00   0.50    0.50    --   80.00  75.00 166.16  148
 29  ω     52.00  82.00   0.50    0.50    --   80.00  75.00 166.16   60
 30  ω    116.00 170.00   0.50    0.50    --   84.00  60.00  21.18  108
 31  ω     61.00 109.00   0.50    0.50    --   84.00  60.00  21.18   96
 32  ω     59.00  87.00   0.50    0.50    --   84.00  73.00-163.35   56
 33  ω     56.00  92.00   0.50    0.50    --   84.00  74.00 -34.30   72
 34  ω    100.00 137.00   0.50    0.50    --   84.00  67.00 -55.32   74
 35  ω     63.00  96.00   0.50    0.50    --   84.00  67.00 -55.32   66
 36  ω    114.00 173.00   0.50    0.50    --   84.00  73.00-163.35  118
 37  ω     58.00 126.00   0.50    0.50    --   95.20 -82.00  30.00  136
 38  ω      7.00  33.00   0.50    0.50    --   95.20 -82.00  30.00   52
 39  ω     71.00 162.00   0.50    0.50    --   95.20  63.00 -11.94  182
 40  ω     47.00 126.00   0.50    0.50    --   95.20 -82.00 -60.00  158
 41  ω     73.00 185.00   0.50    0.50    --   95.20  57.00 -73.12  224
 42  ω     74.00 183.00   0.50    0.50    --   95.20  67.00  98.74  218
 43  ω     22.00 115.00   0.50    0.50    --   95.20 -61.00-180.00  186
 44  ω     74.00 130.00   0.50    0.50    --   95.20  61.00-133.44  112
 45  ω    126.00 152.00   0.50    0.50    --   95.20  50.00 155.70   52
 46  ω     75.00 110.00   0.50    0.50    --   95.20  50.00 155.70   70
 47  ω     81.00 185.00   0.50    0.50    --   95.20  15.00  60.00  208
 48  ω      6.00 116.00   0.50    0.50    --   95.20 -61.00 -60.00  220
 49  ω    121.00 185.00   0.50    0.50    --   95.20  82.00-120.00  128
 50  ω     89.00 115.00   0.50    0.50    --   95.20  82.00-120.00   52
 51  ω    160.00 185.00   0.50    0.50    --   95.20  62.00 156.98   50
 52  ω     76.00 127.00   0.50    0.50    --   95.20  62.00 156.98  102
 53  ω      8.00 114.00   0.50    0.50    --   95.20 -82.00  90.00  212
 54  ω      7.00 110.00   0.50    0.50    --   95.20 -82.00-180.00  206
 55  ω     68.00 145.00   0.50    0.50    --   95.20  73.00  39.22  154
 56  ω    139.00 164.00   0.50    0.50    --   96.00  75.00-135.45   50
 57  ω     68.00  94.00   0.50    0.50    --   96.00  75.00-135.45   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0650707000
_diffrn_orient_matrix_UB_12      -0.0638693000
_diffrn_orient_matrix_UB_13      -0.0425026000
_diffrn_orient_matrix_UB_21      0.0206822000
_diffrn_orient_matrix_UB_22      -0.0987335000
_diffrn_orient_matrix_UB_23      -0.0974163000
_diffrn_orient_matrix_UB_31      0.0139120000
_diffrn_orient_matrix_UB_32      -0.1517158000
_diffrn_orient_matrix_UB_33      0.0813326000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4028
_reflns_number_total             4205
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.237
_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)+(0.0555P)²+6.5326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2101
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9770(8)
 0.0230(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00L(H00L), C00N(H00N)
3.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C006(H006), C007(H007), C00A(H00A), C00D(H00D), C00J(H00J),
 C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00U(H00U), C00V(H00V)
3.c Idealised Me refined as rotating group:
 C00S(H00B,H00C,H00E), C00W(H00F,H00G,H00I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O 0.02698(10) 0.7430(3) 0.4896(2) 0.0222(5) Uani 1 1 d . . . . .
O002 O 0.45039(10) 0.8139(3) 0.68828(19) 0.0203(5) Uani 1 1 d . . . . .
C003 C 0.19276(14) 0.3383(4) 0.3536(3) 0.0157(6) Uani 1 1 d . . . . .
C004 C 0.12518(14) 0.6017(4) 0.5291(3) 0.0166(6) Uani 1 1 d . . . . .
H004 H 0.113389 0.529219 0.582151 0.020 Uiso 1 1 calc R U . . .
C005 C 0.20133(14) 0.7025(4) 0.4269(3) 0.0154(6) Uani 1 1 d . . . . .
C006 C 0.10233(14) 0.8292(4) 0.3932(3) 0.0176(7) Uani 1 1 d . . . . .
H006 H 0.075006 0.907224 0.354749 0.021 Uiso 1 1 calc R U . . .
C007 C 0.32617(14) 0.5218(4) 0.7084(3) 0.0168(6) Uani 1 1 d . . . . .
H007 H 0.314696 0.445165 0.759240 0.020 Uiso 1 1 calc R U . . .
C008 C 0.21098(14) 0.4507(4) 0.2759(3) 0.0163(6) Uani 1 1 d . . . . .
C009 C 0.30714(14) 0.6626(4) 0.5235(3) 0.0153(6) Uani 1 1 d . . . . .
C00A C 0.36158(14) 0.7462(4) 0.5553(3) 0.0166(6) Uani 1 1 d . . . . .
H00A H 0.373767 0.820029 0.503505 0.020 Uiso 1 1 calc R U . . .
C00B C 0.31695(14) 0.4086(4) 0.3723(3) 0.0160(6) Uani 1 1 d . . . . .
C00C C 0.39829(14) 0.7205(4) 0.6642(3) 0.0164(6) Uani 1 1 d . . . . .
C00D C 0.13732(14) 0.2585(4) 0.3231(3) 0.0177(7) Uani 1 1 d . . . . .
H00D H 0.125443 0.182929 0.374215 0.021 Uiso 1 1 calc R U . . .
C00E C 0.29883(14) 0.2964(4) 0.4504(3) 0.0165(6) Uani 1 1 d . . . . .
C00F C 0.18321(14) 0.5914(4) 0.5050(3) 0.0157(6) Uani 1 1 d . . . . .
C00G C 0.28864(14) 0.5494(4) 0.6012(3) 0.0153(6) Uani 1 1 d . . . . .
C00H C 0.23475(14) 0.3128(4) 0.4700(3) 0.0156(6) Uani 1 1 d . . . . .
H00H H 0.223732 0.207889 0.503139 0.019 Uiso 1 1 calc R U . . .
C00I C 0.08522(14) 0.7218(4) 0.4729(3) 0.0182(7) Uani 1 1 d . . . . .
C00J C 0.38096(14) 0.6073(4) 0.7414(3) 0.0180(7) Uani 1 1 d . . . . .
H00J H 0.405510 0.588846 0.813948 0.022 Uiso 1 1 calc R U . . .
C00K C 0.26525(14) 0.6866(4) 0.4061(3) 0.0156(6) Uani 1 1 d . . . . .
H00K H 0.276030 0.791457 0.372579 0.019 Uiso 1 1 calc R U . . .
C00L C 0.22890(14) 0.4615(4) 0.5600(3) 0.0158(6) Uani 1 1 d . . . . .
H00L H 0.215658 0.413930 0.627489 0.019 Uiso 1 1 calc R U . . .
C00M C 0.09925(15) 0.2909(4) 0.2162(3) 0.0205(7) Uani 1 1 d . . . . .
H00M H 0.062084 0.237218 0.196210 0.025 Uiso 1 1 calc R U . . .
C00N C 0.27123(14) 0.5378(4) 0.3169(3) 0.0156(6) Uani 1 1 d . . . . .
H00N H 0.284483 0.584998 0.249342 0.019 Uiso 1 1 calc R U . . .
C00O C 0.39795(15) 0.1719(4) 0.4874(3) 0.0201(7) Uani 1 1 d . . . . .
H00O H 0.424985 0.093115 0.525849 0.024 Uiso 1 1 calc R U . . .
C00P C 0.37545(15) 0.4004(4) 0.3521(3) 0.0189(7) Uani 1 1 d . . . . .
H00P H 0.387486 0.473203 0.299527 0.023 Uiso 1 1 calc R U . . .
C00Q C 0.17298(15) 0.4827(4) 0.1691(3) 0.0181(7) Uani 1 1 d . . . . .
H00Q H 0.184914 0.556932 0.117267 0.022 Uiso 1 1 calc R U . . .
C00R C 0.16066(15) 0.8203(4) 0.3707(3) 0.0179(7) Uani 1 1 d . . . . .
H00R H 0.172289 0.893375 0.317802 0.021 Uiso 1 1 calc R U . . .
C00S C 0.49067(15) 0.7835(5) 0.7970(3) 0.0232(7) Uani 1 1 d . . . . .
H00B H 0.525563 0.854011 0.803429 0.035 Uiso 1 1 calc R U . . .
H00C H 0.503095 0.668896 0.800952 0.035 Uiso 1 1 calc R U . . .
H00E H 0.470357 0.807359 0.859415 0.035 Uiso 1 1 calc R U . . .
C00T C 0.33915(15) 0.1784(4) 0.5067(3) 0.0179(7) Uani 1 1 d . . . . .
H00T H 0.326889 0.103302 0.557606 0.022 Uiso 1 1 calc R U . . .
C00U C 0.11694(15) 0.4030(4) 0.1401(3) 0.0200(7) Uani 1 1 d . . . . .
H00U H 0.091379 0.425499 0.069282 0.024 Uiso 1 1 calc R U . . .
C00V C 0.41621(15) 0.2829(4) 0.4107(3) 0.0205(7) Uani 1 1 d . . . . .
H00V H 0.455584 0.279057 0.398251 0.025 Uiso 1 1 calc R U . . .
C00W C 0.01418(16) 0.6811(5) 0.5960(3) 0.0292(8) Uani 1 1 d . . . . .
H00F H 0.018065 0.561872 0.597981 0.044 Uiso 1 1 calc R U . . .
H00G H -0.026314 0.711248 0.601398 0.044 Uiso 1 1 calc R U . . .
H00I H 0.042197 0.728455 0.660247 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O001 C00I 1.379(4) . ?
O001 C00W 1.429(4) . ?
O002 C00C 1.375(4) . ?
O002 C00S 1.432(4) . ?
C003 C008 1.403(4) . ?
C003 C00D 1.387(4) . ?
C003 C00H 1.513(4) . ?
C004 H004 0.9300 . ?
C004 C00F 1.398(4) . ?
C004 C00I 1.392(5) . ?
C005 C00F 1.399(4) . ?
C005 C00K 1.517(4) . ?
C005 C00R 1.388(4) . ?
C006 H006 0.9300 . ?
C006 C00I 1.383(5) . ?
C006 C00R 1.397(4) . ?
C007 H007 0.9300 . ?
C007 C00G 1.387(4) . ?
C007 C00J 1.399(5) . ?
C008 C00N 1.519(4) . ?
C008 C00Q 1.394(4) . ?
C009 C00A 1.383(4) . ?
C009 C00G 1.409(4) . ?
C009 C00K 1.520(4) . ?
C00A H00A 0.9300 . ?
C00A C00C 1.393(4) . ?
C00B C00E 1.403(4) . ?
C00B C00N 1.514(4) . ?
C00B C00P 1.390(4) . ?
C00C C00J 1.395(4) . ?
C00D H00D 0.9300 . ?
C00D C00M 1.397(5) . ?
C00E C00H 1.516(4) . ?
C00E C00T 1.386(5) . ?
C00F C00L 1.516(4) . ?
C00G C00L 1.512(4) . ?
C00H H00H 0.9800 . ?
C00H C00L 1.618(4) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9800 . ?
C00K C00N 1.612(4) . ?
C00L H00L 0.9800 . ?
C00M H00M 0.9300 . ?
C00M C00U 1.383(5) . ?
C00N H00N 0.9800 . ?
C00O H00O 0.9300 . ?
C00O C00T 1.392(5) . ?
C00O C00V 1.388(5) . ?
C00P H00P 0.9300 . ?
C00P C00V 1.398(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.397(5) . ?
C00R H00R 0.9300 . ?
C00S H00B 0.9600 . ?
C00S H00C 0.9600 . ?
C00S H00E 0.9600 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00F 0.9600 . ?
C00W H00G 0.9600 . ?
C00W H00I 0.9600 . ?

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
C00I O001 C00W 116.7(3) . . ?
C00C O002 C00S 117.0(3) . . ?
C008 C003 C00H 117.6(3) . . ?
C00D C003 C008 119.8(3) . . ?
C00D C003 C00H 122.6(3) . . ?
C00F C004 H004 120.4 . . ?
C00I C004 H004 120.4 . . ?
C00I C004 C00F 119.2(3) . . ?
C00F C005 C00K 117.8(3) . . ?
C00R C005 C00F 119.6(3) . . ?
C00R C005 C00K 122.6(3) . . ?
C00I C006 H006 120.0 . . ?
C00I C006 C00R 120.0(3) . . ?
C00R C006 H006 120.0 . . ?
C00G C007 H007 119.4 . . ?
C00G C007 C00J 121.2(3) . . ?
C00J C007 H007 119.4 . . ?
C003 C008 C00N 116.7(3) . . ?
C00Q C008 C003 119.8(3) . . ?
C00Q C008 C00N 123.4(3) . . ?
C00A C009 C00G 120.0(3) . . ?
C00A C009 C00K 122.7(3) . . ?
C00G C009 C00K 117.3(3) . . ?
C009 C00A H00A 119.7 . . ?
C009 C00A C00C 120.5(3) . . ?
C00C C00A H00A 119.7 . . ?
C00E C00B C00N 117.2(3) . . ?
C00P C00B C00E 119.6(3) . . ?
C00P C00B C00N 123.2(3) . . ?
O002 C00C C00A 115.7(3) . . ?
O002 C00C C00J 124.2(3) . . ?
C00A C00C C00J 120.1(3) . . ?
C003 C00D H00D 119.8 . . ?
C003 C00D C00M 120.4(3) . . ?
C00M C00D H00D 119.8 . . ?
C00B C00E C00H 117.2(3) . . ?
C00T C00E C00B 120.0(3) . . ?
C00T C00E C00H 122.8(3) . . ?
C004 C00F C005 120.4(3) . . ?
C004 C00F C00L 122.6(3) . . ?
C005 C00F C00L 117.0(3) . . ?
C007 C00G C009 119.0(3) . . ?
C007 C00G C00L 123.9(3) . . ?
C009 C00G C00L 117.0(3) . . ?
C003 C00H C00E 108.5(2) . . ?
C003 C00H H00H 108.2 . . ?
C003 C00H C00L 111.9(2) . . ?
C00E C00H H00H 108.2 . . ?
C00E C00H C00L 111.7(2) . . ?
C00L C00H H00H 108.2 . . ?
O001 C00I C004 124.2(3) . . ?
O001 C00I C006 115.1(3) . . ?
C006 C00I C004 120.6(3) . . ?
C007 C00J H00J 120.4 . . ?
C00C C00J C007 119.1(3) . . ?
C00C C00J H00J 120.4 . . ?
C005 C00K C009 107.5(2) . . ?
C005 C00K H00K 108.3 . . ?
C005 C00K C00N 112.0(2) . . ?
C009 C00K H00K 108.3 . . ?
C009 C00K C00N 112.2(2) . . ?
C00N C00K H00K 108.3 . . ?
C00F C00L C00H 111.5(2) . . ?
C00F C00L H00L 108.7 . . ?
C00G C00L C00F 107.6(3) . . ?
C00G C00L C00H 111.6(2) . . ?
C00G C00L H00L 108.7 . . ?
C00H C00L H00L 108.7 . . ?
C00D C00M H00M 120.1 . . ?
C00U C00M C00D 119.8(3) . . ?
C00U C00M H00M 120.1 . . ?
C008 C00N C00K 111.1(2) . . ?
C008 C00N H00N 108.7 . . ?
C00B C00N C008 108.1(3) . . ?
C00B C00N C00K 111.5(2) . . ?
C00B C00N H00N 108.7 . . ?
C00K C00N H00N 108.7 . . ?
C00T C00O H00O 120.0 . . ?
C00V C00O H00O 120.0 . . ?
C00V C00O C00T 120.0(3) . . ?
C00B C00P H00P 120.0 . . ?
C00B C00P C00V 120.1(3) . . ?
C00V C00P H00P 120.0 . . ?
C008 C00Q H00Q 120.1 . . ?
C008 C00Q C00U 119.9(3) . . ?
C00U C00Q H00Q 120.1 . . ?
C005 C00R C006 120.1(3) . . ?
C005 C00R H00R 119.9 . . ?
C006 C00R H00R 119.9 . . ?
O002 C00S H00B 109.5 . . ?
O002 C00S H00C 109.5 . . ?
O002 C00S H00E 109.5 . . ?
H00B C00S H00C 109.5 . . ?
H00B C00S H00E 109.5 . . ?
H00C C00S H00E 109.5 . . ?
C00E C00T C00O 120.3(3) . . ?
C00E C00T H00T 119.9 . . ?
C00O C00T H00T 119.9 . . ?
C00M C00U C00Q 120.4(3) . . ?
C00M C00U H00U 119.8 . . ?
C00Q C00U H00U 119.8 . . ?
C00O C00V C00P 120.0(3) . . ?
C00O C00V H00V 120.0 . . ?
C00P C00V H00V 120.0 . . ?
O001 C00W H00F 109.5 . . ?
O001 C00W H00G 109.5 . . ?
O001 C00W H00I 109.5 . . ?
H00F C00W H00G 109.5 . . ?
H00F C00W H00I 109.5 . . ?
H00G C00W H00I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O002 C00C C00J C007 178.5(3) . . . . ?
C003 C008 C00N C00B 45.4(4) . . . . ?
C003 C008 C00N C00K -77.3(3) . . . . ?
C003 C008 C00Q C00U 0.1(5) . . . . ?
C003 C00D C00M C00U 0.1(5) . . . . ?
C003 C00H C00L C00F -0.7(3) . . . . ?
C003 C00H C00L C00G -121.0(3) . . . . ?
C004 C00F C00L C00G -133.9(3) . . . . ?
C004 C00F C00L C00H 103.5(3) . . . . ?
C005 C00F C00L C00G 46.5(4) . . . . ?
C005 C00F C00L C00H -76.1(3) . . . . ?
C005 C00K C00N C008 0.1(3) . . . . ?
C005 C00K C00N C00B -120.6(3) . . . . ?
C007 C00G C00L C00F 135.8(3) . . . . ?
C007 C00G C00L C00H -101.6(3) . . . . ?
C008 C003 C00D C00M -0.8(5) . . . . ?
C008 C003 C00H C00E -44.0(4) . . . . ?
C008 C003 C00H C00L 79.7(3) . . . . ?
C008 C00Q C00U C00M -0.8(5) . . . . ?
C009 C00A C00C O002 -177.9(3) . . . . ?
C009 C00A C00C C00J 1.4(5) . . . . ?
C009 C00G C00L C00F -45.9(4) . . . . ?
C009 C00G C00L C00H 76.8(3) . . . . ?
C009 C00K C00N C008 121.2(3) . . . . ?
C009 C00K C00N C00B 0.5(3) . . . . ?
C00A C009 C00G C007 -0.9(5) . . . . ?
C00A C009 C00G C00L -179.4(3) . . . . ?
C00A C009 C00K C005 -135.8(3) . . . . ?
C00A C009 C00K C00N 100.6(3) . . . . ?
C00A C00C C00J C007 -0.7(5) . . . . ?
C00B C00E C00H C003 43.6(4) . . . . ?
C00B C00E C00H C00L -80.1(3) . . . . ?
C00B C00E C00T C00O 0.8(5) . . . . ?
C00B C00P C00V C00O 1.3(5) . . . . ?
C00D C003 C008 C00N 177.9(3) . . . . ?
C00D C003 C008 C00Q 0.7(5) . . . . ?
C00D C003 C00H C00E 137.5(3) . . . . ?
C00D C003 C00H C00L -98.9(3) . . . . ?
C00D C00M C00U C00Q 0.7(5) . . . . ?
C00E C00B C00N C008 -45.8(4) . . . . ?
C00E C00B C00N C00K 76.6(3) . . . . ?
C00E C00B C00P C00V -1.1(5) . . . . ?
C00E C00H C00L C00F 121.1(3) . . . . ?
C00E C00H C00L C00G 0.8(4) . . . . ?
C00F C004 C00I O001 179.8(3) . . . . ?
C00F C004 C00I C006 0.5(5) . . . . ?
C00F C005 C00K C009 -44.0(4) . . . . ?
C00F C005 C00K C00N 79.7(3) . . . . ?
C00F C005 C00R C006 0.9(5) . . . . ?
C00G C007 C00J C00C -0.8(5) . . . . ?
C00G C009 C00A C00C -0.6(5) . . . . ?
C00G C009 C00K C005 44.5(4) . . . . ?
C00G C009 C00K C00N -79.1(3) . . . . ?
C00H C003 C008 C00N -0.6(4) . . . . ?
C00H C003 C008 C00Q -177.9(3) . . . . ?
C00H C003 C00D C00M 177.7(3) . . . . ?
C00H C00E C00T C00O -178.4(3) . . . . ?
C00I C004 C00F C005 1.2(5) . . . . ?
C00I C004 C00F C00L -178.4(3) . . . . ?
C00I C006 C00R C005 0.8(5) . . . . ?
C00J C007 C00G C009 1.6(5) . . . . ?
C00J C007 C00G C00L 180.0(3) . . . . ?
C00K C005 C00F C004 179.0(3) . . . . ?
C00K C005 C00F C00L -1.4(4) . . . . ?
C00K C005 C00R C006 180.0(3) . . . . ?
C00K C009 C00A C00C 179.7(3) . . . . ?
C00K C009 C00G C007 178.8(3) . . . . ?
C00K C009 C00G C00L 0.3(4) . . . . ?
C00N C008 C00Q C00U -176.9(3) . . . . ?
C00N C00B C00E C00H 1.2(4) . . . . ?
C00N C00B C00E C00T -178.0(3) . . . . ?
C00N C00B C00P C00V 176.8(3) . . . . ?
C00P C00B C00E C00H 179.3(3) . . . . ?
C00P C00B C00E C00T 0.0(5) . . . . ?
C00P C00B C00N C008 136.3(3) . . . . ?
C00P C00B C00N C00K -101.3(3) . . . . ?
C00Q C008 C00N C00B -137.5(3) . . . . ?
C00Q C008 C00N C00K 99.9(3) . . . . ?
C00R C005 C00F C004 -1.9(5) . . . . ?
C00R C005 C00F C00L 177.7(3) . . . . ?
C00R C005 C00K C009 136.9(3) . . . . ?
C00R C005 C00K C00N -99.3(3) . . . . ?
C00R C006 C00I O001 179.1(3) . . . . ?
C00R C006 C00I C004 -1.5(5) . . . . ?
C00S O002 C00C C00A -176.6(3) . . . . ?
C00S O002 C00C C00J 4.2(4) . . . . ?
C00T C00E C00H C003 -137.1(3) . . . . ?
C00T C00E C00H C00L 99.1(3) . . . . ?
C00T C00O C00V C00P -0.5(5) . . . . ?
C00V C00O C00T C00E -0.6(5) . . . . ?
C00W O001 C00I C004 22.4(5) . . . . ?
C00W O001 C00I C006 -158.3(3) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.658
_oxdiff_exptl_absorpt_empirical_full_min 0.672
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9770(8)
2 0.0230(8)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20220715_1
_database_code_depnum_ccdc_archive 'CCDC 2376826'
loop_
_audit_author_name
_audit_author_address
'zhen wang'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-08-10 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_audit_creation_date             2022-07-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C14 H10 O2), 3(H2 O), C3 H6 O'
_chemical_formula_sum            'C31 H32 O8'
_chemical_formula_weight         532.56
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.1553(2)
_cell_length_b                   11.01180(10)
_cell_length_c                   8.96460(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.5810(10)
_cell_angle_gamma                90
_cell_volume                     2580.97(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42488
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9130
_cell_measurement_theta_min      4.0080
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            59598
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.157
_diffrn_reflns_theta_min         3.381
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  29.00   0.50    0.50    --    0.00 -82.00  30.00  110
  2  ω      5.00  54.00   0.50    0.50    --   32.00  72.00 -70.54   98
  3  ω    -53.00  54.00   0.50    0.50    --   36.00 -46.00-167.84  214
  4  ω     87.00 121.00   0.50    0.50    --   40.00  72.00  64.68   68
  5  ω     14.00  49.00   0.50    0.50    --   40.00  72.00  64.68   70
  6  ω     25.00  58.00   0.50    0.50    --   52.00  72.00 148.14   66
  7  ω     31.00  63.00   0.50    0.50    --   56.00  74.00  84.13   64
  8  ω     29.00 114.00   0.50    0.50    --   56.00  71.00 -56.63  170
  9  ω     32.00  66.00   0.50    0.50    --   60.00  75.00  46.84   68
 10  ω     33.00  77.00   0.50    0.50    --   60.00  74.00-111.74   88
 11  ω     33.00 102.00   0.50    0.50    --   60.00  75.00-156.15  138
 12  ω    101.00 148.00   0.50    0.50    --   60.00  74.00-111.74   94
 13  ω     36.00  61.00   0.50    0.50    --   64.00  75.00 -25.65   50
 14  ω     41.00  66.00   0.50    0.50    --   68.00  71.00  88.71   50
 15  ω     40.00  68.00   0.50    0.50    --   68.00  75.00   3.32   56
 16  ω     45.00  74.00   0.50    0.50    --   72.00  73.00 -17.12   58
 17  ω     44.00  76.00   0.50    0.50    --   72.00  75.00 150.53   64
 18  ω    102.00 161.00   0.50    0.50    --   72.00  74.00 119.22  118
 19  ω     44.00  92.00   0.50    0.50    --   72.00  74.00 119.22   96
 20  ω    132.00 165.00   0.50    0.50    --   76.00  75.00 168.56   66
 21  ω     48.00  79.00   0.50    0.50    --   76.00  75.00 168.56   62
 22  ω     48.00  79.00   0.50    0.50    --   76.00  75.00 -50.29   62
 23  ω     48.00  78.00   0.50    0.50    --   76.00  74.00 -71.56   60
 24  ω     55.00 100.00   0.50    0.50    --   80.00  68.00 -83.21   90
 25  ω    134.00 167.00   0.50    0.50    --   80.00  68.00 -83.21   66
 26  ω     56.00  84.00   0.50    0.50    --   84.00  75.00  19.16   56
 27  ω     95.00 173.00   0.50    0.50    --   84.00  70.00-128.67  156
 28  ω     58.00  89.00   0.50    0.50    --   84.00  70.00-128.67   62
 29  ω     69.00 126.00   0.50    0.50    --   95.20  71.00  91.45  114
 30  ω     86.00 127.00   0.50    0.50    --   95.20 -82.00-150.00   82
 31  ω     96.00 127.00   0.50    0.50    --   95.20 -82.00-120.00   62
 32  ω     43.00  70.00   0.50    0.50    --   95.20 -82.00-150.00   54
 33  ω     56.00 105.00   0.50    0.50    --   95.20 -82.00   0.00   98
 34  ω     57.00 102.00   0.50    0.50    --   95.20 -82.00  30.00   90
 35  ω     73.00 182.00   0.50    0.50    --   95.20  60.00-170.43  218
 36  ω     71.00 185.00   0.50    0.50    --   95.20  65.00 132.00  228
 37  ω    120.00 185.00   0.50    0.50    --   95.20  63.00 -36.02  130
 38  ω     73.00 182.00   0.50    0.50    --   95.20  61.00   7.80  218
 39  ω    144.00 184.00   0.50    0.50    --   95.20  61.00  60.00   80
 40  ω     84.00 125.00   0.50    0.50    --   95.20 -82.00  60.00   82
 41  ω     70.00 181.00   0.50    0.50    --   95.20  66.00  81.38  222
 42  ω     71.00 116.00   0.50    0.50    --   95.20  63.00 -36.02   90
 43  ω     49.00  77.00   0.50    0.50    --   95.20 -82.00  60.00   56
 44  ω     72.00 110.00   0.50    0.50    --   95.20  61.00  60.00   76
 45  ω     74.00 183.00   0.50    0.50    --   95.20  54.00 -56.52  218
 46  ω     72.00 185.00   0.50    0.50    --   95.20  64.00-117.12  226
 47  ω     67.00 181.00   0.50    0.50    --   95.20  75.00  26.51  228
 48  ω     72.00 127.00   0.50    0.50    --   95.20  61.00   0.00  110
 49  ω    156.00 185.00   0.50    0.50    --   95.20  57.00 165.10   58
 50  ω     72.00 115.00   0.50    0.50    --   95.20  61.00-150.00   86
 51  ω     42.00 127.00   0.50    0.50    --   95.20 -82.00-180.00  170
 52  ω     21.00  47.00   0.50    0.50    --   95.20 -82.00   0.00   52
 53  ω     75.00 122.00   0.50    0.50    --   95.20  57.00 165.10   94
 54  ω     57.00  83.00   0.50    0.50    --   95.20 -82.00-120.00   52
 55  ω     10.00 110.00   0.50    0.50    --   95.20 -61.00  60.00  200
 56  ω    154.00 180.00   0.50    0.50    --   95.20  71.00  91.45   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0512340000
_diffrn_orient_matrix_UB_12      0.0665403000
_diffrn_orient_matrix_UB_13      -0.0270750000
_diffrn_orient_matrix_UB_21      0.0285965000
_diffrn_orient_matrix_UB_22      0.1220014000
_diffrn_orient_matrix_UB_23      -0.0074096000
_diffrn_orient_matrix_UB_31      0.0052856000
_diffrn_orient_matrix_UB_32      -0.0159646000
_diffrn_orient_matrix_UB_33      -0.1696633000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4967
_reflns_number_total             5207
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.046
_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)+(0.0624P)²+1.4178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1113
_refine_special_details          ?
_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, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O002(H00A,H00B), O004(H00D,H00E), O008(H00F,H00I)
2.b Ternary CH refined with riding coordinates:
 C00S(H00S), C00X(H00X), C00Y(H00Y), C00Z(H00Z)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00H(H00H), C00J(H00J), C00M(H00M), C00N(H00N),
 C00O(H00O), C00R(H00R), C00U(H00U), C00V(H00V), C00W(H00W), C010(H010)
2.d Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C013(H01D,H01E,H01F)
2.e Idealised tetrahedral OH refined as rotating group:
 O001(H001), O003(H003), O005(H005), O006(H006)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O -0.14730(3) 0.29826(9) 0.13133(10) 0.0173(2) Uani 1 1 d . . . . .
H001 H -0.157801 0.251539 0.194792 0.026 Uiso 1 1 calc R U . . .
O002 O 0.25038(3) 0.47532(9) 0.25568(11) 0.0186(2) Uani 1 1 d G . . . .
H00A H 0.272508 0.528861 0.279690 0.028 Uiso 1 1 d G U . . .
H00B H 0.265017 0.431198 0.191845 0.028 Uiso 1 1 d G U . . .
O003 O 0.30793(3) 0.67289(9) 0.34404(11) 0.0178(2) Uani 1 1 d . . . . .
H003 H 0.295105 0.737133 0.370199 0.027 Uiso 1 1 calc R U . . .
O004 O 0.28517(3) 0.20917(9) 0.56512(10) 0.0174(2) Uani 1 1 d G . . . .
H00D H 0.258155 0.245520 0.534641 0.026 Uiso 1 1 d G U . . .
H00E H 0.302095 0.197907 0.486688 0.026 Uiso 1 1 d G U . . .
O005 O 0.20094(3) 0.34127(9) 0.45812(11) 0.0174(2) Uani 1 1 d . . . . .
H005 H 0.209530 0.386881 0.390996 0.026 Uiso 1 1 calc R U . . .
O006 O 0.66361(4) 0.68735(10) 0.20262(11) 0.0208(2) Uani 1 1 d . . . . .
H006 H 0.676076 0.719982 0.277373 0.031 Uiso 1 1 calc R U . . .
O007 O 0.26292(4) 0.61198(9) 0.91071(11) 0.0225(2) Uani 1 1 d . . . . .
O008 O 0.18022(4) 0.64983(11) 0.15983(11) 0.0304(3) Uani 1 1 d G . . . .
H00F H 0.204924 0.599761 0.167278 0.046 Uiso 1 1 d G U . . .
H00I H 0.177720 0.665962 0.067189 0.046 Uiso 1 1 d G U . . .
C009 C -0.01515(4) 0.47327(11) 0.28719(14) 0.0119(2) Uani 1 1 d . . . . .
C00A C 0.45966(5) 0.64961(11) 0.49348(14) 0.0125(2) Uani 1 1 d . . . . .
C00B C -0.10369(5) 0.35521(11) 0.18501(14) 0.0134(3) Uani 1 1 d . . . . .
C00C C -0.08174(5) 0.32446(11) 0.32354(14) 0.0127(2) Uani 1 1 d . . . . .
H00C H -0.096466 0.264402 0.381299 0.015 Uiso 1 1 calc R U . . .
C00D C 0.04329(5) 0.35389(11) 0.51383(13) 0.0121(2) Uani 1 1 d . . . . .
C00E C 0.52382(5) 0.52720(11) 0.29556(14) 0.0126(2) Uani 1 1 d . . . . .
C00F C -0.03787(4) 0.38376(11) 0.37487(13) 0.0115(2) Uani 1 1 d . . . . .
C00G C 0.42827(5) 0.73922(11) 0.55015(14) 0.0142(2) Uani 1 1 d . . . . .
H00G H 0.441534 0.794017 0.620017 0.017 Uiso 1 1 calc R U . . .
C00H C 0.07335(5) 0.26585(11) 0.58446(13) 0.0134(2) Uani 1 1 d . . . . .
H00H H 0.058163 0.208436 0.645097 0.016 Uiso 1 1 calc R U . . .
C00I C 0.06636(5) 0.44196(11) 0.42475(13) 0.0119(2) Uani 1 1 d . . . . .
C00J C 0.54912(5) 0.49933(11) 0.16574(14) 0.0143(3) Uani 1 1 d . . . . .
H00J H 0.534743 0.443956 0.098421 0.017 Uiso 1 1 calc R U . . .
C00K C 0.14851(5) 0.34869(11) 0.47441(14) 0.0137(3) Uani 1 1 d . . . . .
C00L C 0.43886(5) 0.56431(11) 0.39259(14) 0.0125(2) Uani 1 1 d . . . . .
C00M C 0.38790(5) 0.57272(11) 0.34543(14) 0.0136(2) Uani 1 1 d . . . . .
H00M H 0.374174 0.516231 0.278423 0.016 Uiso 1 1 calc R U . . .
C00N C -0.08210(5) 0.44546(11) 0.09844(14) 0.0139(3) Uani 1 1 d . . . . .
H00N H -0.097002 0.466477 0.006654 0.017 Uiso 1 1 calc R U . . .
C00O C -0.03786(5) 0.50418(11) 0.15065(14) 0.0130(2) Uani 1 1 d . . . . .
H00O H -0.023388 0.564819 0.093224 0.016 Uiso 1 1 calc R U . . .
C00P C 0.35747(5) 0.66611(11) 0.39892(14) 0.0141(3) Uani 1 1 d . . . . .
C00Q C 0.54508(5) 0.61201(11) 0.39590(14) 0.0125(2) Uani 1 1 d . . . . .
C00R C 0.12605(5) 0.26277(11) 0.56527(14) 0.0147(3) Uani 1 1 d . . . . .
H00R H 0.145994 0.203720 0.612888 0.018 Uiso 1 1 calc R U . . .
C00S C 0.03143(4) 0.53735(11) 0.35374(13) 0.0115(2) Uani 1 1 d . . . . .
H00S H 0.049638 0.577126 0.273082 0.014 Uiso 1 1 calc R U . . .
C00T C 0.61712(5) 0.63637(12) 0.23611(15) 0.0154(3) Uani 1 1 d . . . . .
C00U C 0.59163(5) 0.66722(11) 0.36565(14) 0.0138(3) Uani 1 1 d . . . . .
H00U H 0.605636 0.724305 0.431390 0.017 Uiso 1 1 calc R U . . .
C00V C 0.37705(5) 0.74802(12) 0.50353(14) 0.0156(3) Uani 1 1 d . . . . .
H00V H 0.356240 0.808153 0.542129 0.019 Uiso 1 1 calc R U . . .
C00W C 0.11910(5) 0.43908(11) 0.40451(14) 0.0129(2) Uani 1 1 d . . . . .
H00W H 0.134494 0.496913 0.344943 0.016 Uiso 1 1 calc R U . . .
C00X C 0.52565(5) 0.53382(11) 0.66178(14) 0.0120(2) Uani 1 1 d . . . . .
H00X H 0.541237 0.571442 0.751063 0.014 Uiso 1 1 calc R U . . .
C00Y C -0.01430(4) 0.36024(11) 0.52844(13) 0.0117(2) Uani 1 1 d . . . . .
H00Y H -0.026334 0.281139 0.563216 0.014 Uiso 1 1 calc R U . . .
C00Z C 0.51597(5) 0.63769(11) 0.53706(14) 0.0124(2) Uani 1 1 d . . . . .
H00Z H 0.527820 0.715479 0.578314 0.015 Uiso 1 1 calc R U . . .
C010 C 0.59592(5) 0.55366(12) 0.13534(14) 0.0161(3) Uani 1 1 d . . . . .
H010 H 0.612744 0.534575 0.048342 0.019 Uiso 1 1 calc R U . . .
C011 C 0.20956(5) 0.45061(12) 0.82480(16) 0.0195(3) Uani 1 1 d . . . . .
H01A H 0.202262 0.442118 0.928643 0.029 Uiso 1 1 calc R U . . .
H01B H 0.224715 0.377016 0.789391 0.029 Uiso 1 1 calc R U . . .
H01C H 0.178392 0.466398 0.769099 0.029 Uiso 1 1 calc R U . . .
C012 C 0.24578(5) 0.55364(12) 0.80501(16) 0.0201(3) Uani 1 1 d . . . . .
C013 C 0.26038(10) 0.58242(18) 0.6491(2) 0.0545(6) Uani 1 1 d . . . . .
H01D H 0.283673 0.649811 0.650230 0.082 Uiso 1 1 calc R U . . .
H01E H 0.230301 0.602995 0.590768 0.082 Uiso 1 1 calc R U . . .
H01F H 0.276569 0.512950 0.606198 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O001 H001 0.8200 . ?
O001 C00B 1.3768(15) . ?
O002 H00A 0.8498 . ?
O002 H00B 0.8499 . ?
O003 H003 0.8200 . ?
O003 C00P 1.3752(15) . ?
O004 H00D 0.8505 . ?
O004 H00E 0.8503 . ?
O005 H005 0.8200 . ?
O005 C00K 1.3853(15) . ?
O006 H006 0.8200 . ?
O006 C00T 1.3799(15) . ?
O007 C012 1.2199(17) . ?
O008 H00F 0.8506 . ?
O008 H00I 0.8500 . ?
C009 C00F 1.4029(17) . ?
C009 C00O 1.3880(17) . ?
C009 C00S 1.5160(16) . ?
C00A C00G 1.3889(17) . ?
C00A C00L 1.4032(17) . ?
C00A C00Z 1.5187(16) . ?
C00B C00C 1.3954(17) . ?
C00B C00N 1.3904(18) . ?
C00C H00C 0.9300 . ?
C00C C00F 1.3876(17) . ?
C00D C00H 1.3898(17) . ?
C00D C00I 1.4032(17) . ?
C00D C00Y 1.5171(16) . ?
C00E C00J 1.3888(18) . ?
C00E C00Q 1.4010(17) . ?
C00E C00X 1.5165(16) 3_666 ?
C00F C00Y 1.5151(16) . ?
C00G H00G 0.9300 . ?
C00G C00V 1.3955(18) . ?
C00H H00H 0.9300 . ?
C00H C00R 1.3942(17) . ?
C00I C00S 1.5201(16) . ?
C00I C00W 1.3966(17) . ?
C00J H00J 0.9300 . ?
C00J C010 1.3961(18) . ?
C00K C00R 1.3894(18) . ?
C00K C00W 1.3959(18) . ?
C00L C00M 1.3902(17) . ?
C00L C00X 1.5138(16) 3_666 ?
C00M H00M 0.9300 . ?
C00M C00P 1.3937(18) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.3951(18) . ?
C00O H00O 0.9300 . ?
C00P C00V 1.3888(19) . ?
C00Q C00U 1.3941(17) . ?
C00Q C00Z 1.5213(17) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9800 . ?
C00S C00Y 1.6169(16) 3_566 ?
C00T C00U 1.3969(18) . ?
C00T C010 1.3875(18) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9800 . ?
C00X C00Z 1.6145(17) . ?
C00Y H00Y 0.9800 . ?
C00Z H00Z 0.9800 . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C011 C012 1.4918(18) . ?
C012 C013 1.493(2) . ?
C013 H01D 0.9600 . ?
C013 H01E 0.9600 . ?
C013 H01F 0.9600 . ?

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
C00B O001 H001 109.5 . . ?
H00A O002 H00B 104.5 . . ?
C00P O003 H003 109.5 . . ?
H00D O004 H00E 104.5 . . ?
C00K O005 H005 109.5 . . ?
C00T O006 H006 109.5 . . ?
H00F O008 H00I 104.5 . . ?
C00F C009 C00S 117.05(11) . . ?
C00O C009 C00F 119.26(11) . . ?
C00O C009 C00S 123.54(11) . . ?
C00G C00A C00L 119.25(11) . . ?
C00G C00A C00Z 123.11(11) . . ?
C00L C00A C00Z 117.63(11) . . ?
O001 C00B C00C 121.14(11) . . ?
O001 C00B C00N 118.41(11) . . ?
C00N C00B C00C 120.45(11) . . ?
C00B C00C H00C 120.1 . . ?
C00F C00C C00B 119.81(11) . . ?
C00F C00C H00C 120.1 . . ?
C00H C00D C00I 119.65(11) . . ?
C00H C00D C00Y 122.91(11) . . ?
C00I C00D C00Y 117.44(11) . . ?
C00J C00E C00Q 119.71(11) . . ?
C00J C00E C00X 122.88(11) . 3_666 ?
C00Q C00E C00X 117.37(11) . 3_666 ?
C009 C00F C00Y 117.46(11) . . ?
C00C C00F C009 120.27(11) . . ?
C00C C00F C00Y 122.20(11) . . ?
C00A C00G H00G 119.6 . . ?
C00A C00G C00V 120.81(12) . . ?
C00V C00G H00G 119.6 . . ?
C00D C00H H00H 119.7 . . ?
C00D C00H C00R 120.63(12) . . ?
C00R C00H H00H 119.7 . . ?
C00D C00I C00S 116.94(10) . . ?
C00W C00I C00D 120.00(11) . . ?
C00W C00I C00S 123.06(11) . . ?
C00E C00J H00J 119.7 . . ?
C00E C00J C010 120.63(12) . . ?
C010 C00J H00J 119.7 . . ?
O005 C00K C00R 117.22(11) . . ?
O005 C00K C00W 121.99(11) . . ?
C00R C00K C00W 120.79(11) . . ?
C00A C00L C00X 117.07(11) . 3_666 ?
C00M C00L C00A 120.19(11) . . ?
C00M C00L C00X 122.74(11) . 3_666 ?
C00L C00M H00M 120.1 . . ?
C00L C00M C00P 119.77(12) . . ?
C00P C00M H00M 120.1 . . ?
C00B C00N H00N 120.3 . . ?
C00B C00N C00O 119.34(11) . . ?
C00O C00N H00N 120.3 . . ?
C009 C00O C00N 120.86(12) . . ?
C009 C00O H00O 119.6 . . ?
C00N C00O H00O 119.6 . . ?
O003 C00P C00M 117.28(11) . . ?
O003 C00P C00V 122.19(11) . . ?
C00V C00P C00M 120.53(11) . . ?
C00E C00Q C00Z 117.33(10) . . ?
C00U C00Q C00E 119.93(11) . . ?
C00U C00Q C00Z 122.73(11) . . ?
C00H C00R H00R 120.3 . . ?
C00K C00R C00H 119.43(11) . . ?
C00K C00R H00R 120.3 . . ?
C009 C00S C00I 108.08(10) . . ?
C009 C00S H00S 108.6 . . ?
C009 C00S C00Y 110.33(9) . 3_566 ?
C00I C00S H00S 108.6 . . ?
C00I C00S C00Y 112.49(10) . 3_566 ?
C00Y C00S H00S 108.6 3_566 . ?
O006 C00T C00U 121.71(12) . . ?
O006 C00T C010 117.65(11) . . ?
C010 C00T C00U 120.63(12) . . ?
C00Q C00U C00T 119.68(12) . . ?
C00Q C00U H00U 120.2 . . ?
C00T C00U H00U 120.2 . . ?
C00G C00V H00V 120.3 . . ?
C00P C00V C00G 119.35(11) . . ?
C00P C00V H00V 120.3 . . ?
C00I C00W H00W 120.3 . . ?
C00K C00W C00I 119.48(11) . . ?
C00K C00W H00W 120.3 . . ?
C00E C00X H00X 108.7 3_666 . ?
C00E C00X C00Z 111.71(9) 3_666 . ?
C00L C00X C00E 107.45(10) 3_666 3_666 ?
C00L C00X H00X 108.7 3_666 . ?
C00L C00X C00Z 111.63(10) 3_666 . ?
C00Z C00X H00X 108.7 . . ?
C00D C00Y C00S 112.48(9) . 3_566 ?
C00D C00Y H00Y 108.4 . . ?
C00F C00Y C00D 108.03(10) . . ?
C00F C00Y C00S 111.17(9) . 3_566 ?
C00F C00Y H00Y 108.4 . . ?
C00S C00Y H00Y 108.4 3_566 . ?
C00A C00Z C00Q 107.83(10) . . ?
C00A C00Z C00X 111.83(10) . . ?
C00A C00Z H00Z 108.4 . . ?
C00Q C00Z C00X 111.83(10) . . ?
C00Q C00Z H00Z 108.4 . . ?
C00X C00Z H00Z 108.4 . . ?
C00J C010 H010 120.3 . . ?
C00T C010 C00J 119.40(12) . . ?
C00T C010 H010 120.3 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C012 C011 H01A 109.5 . . ?
C012 C011 H01B 109.5 . . ?
C012 C011 H01C 109.5 . . ?
O007 C012 C011 121.94(13) . . ?
O007 C012 C013 121.15(13) . . ?
C011 C012 C013 116.91(13) . . ?
C012 C013 H01D 109.5 . . ?
C012 C013 H01E 109.5 . . ?
C012 C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00B C00C C00F -179.79(11) . . . . ?
O001 C00B C00N C00O -179.90(11) . . . . ?
O003 C00P C00V C00G -177.36(11) . . . . ?
O005 C00K C00R C00H -179.56(11) . . . . ?
O005 C00K C00W C00I 179.88(11) . . . . ?
O006 C00T C00U C00Q -179.06(11) . . . . ?
O006 C00T C010 C00J 179.50(12) . . . . ?
C009 C00F C00Y C00D -45.10(14) . . . . ?
C009 C00F C00Y C00S 78.76(13) . . . 3_566 ?
C00A C00G C00V C00P -0.14(19) . . . . ?
C00A C00L C00M C00P -0.12(18) . . . . ?
C00B C00C C00F C009 -0.86(18) . . . . ?
C00B C00C C00F C00Y 175.89(11) . . . . ?
C00B C00N C00O C009 0.26(18) . . . . ?
C00C C00B C00N C00O 0.74(18) . . . . ?
C00C C00F C00Y C00D 138.07(11) . . . . ?
C00C C00F C00Y C00S -98.07(13) . . . 3_566 ?
C00D C00H C00R C00K -0.08(19) . . . . ?
C00D C00I C00S C009 -45.70(14) . . . . ?
C00D C00I C00S C00Y 76.35(13) . . . 3_566 ?
C00D C00I C00W C00K -0.49(18) . . . . ?
C00E C00J C010 C00T -0.12(19) . . . . ?
C00E C00Q C00U C00T -0.80(18) . . . . ?
C00E C00Q C00Z C00A -43.56(14) . . . . ?
C00E C00Q C00Z C00X 79.78(13) . . . . ?
C00E C00X C00Z C00A 0.36(14) 3_666 . . . ?
C00E C00X C00Z C00Q -120.68(11) 3_666 . . . ?
C00F C009 C00O C00N -1.53(18) . . . . ?
C00F C009 C00S C00I 44.65(14) . . . . ?
C00F C009 C00S C00Y -78.72(13) . . . 3_566 ?
C00G C00A C00L C00M 2.64(18) . . . . ?
C00G C00A C00L C00X -178.04(11) . . . 3_666 ?
C00G C00A C00Z C00Q -137.05(12) . . . . ?
C00G C00A C00Z C00X 99.62(13) . . . . ?
C00H C00D C00I C00S -178.58(11) . . . . ?
C00H C00D C00I C00W 1.55(18) . . . . ?
C00H C00D C00Y C00F -136.18(12) . . . . ?
C00H C00D C00Y C00S 100.75(13) . . . 3_566 ?
C00I C00D C00H C00R -1.27(18) . . . . ?
C00I C00D C00Y C00F 43.98(14) . . . . ?
C00I C00D C00Y C00S -79.10(13) . . . 3_566 ?
C00J C00E C00Q C00U -0.51(18) . . . . ?
C00J C00E C00Q C00Z -179.27(11) . . . . ?
C00L C00A C00G C00V -2.51(18) . . . . ?
C00L C00A C00Z C00Q 43.83(14) . . . . ?
C00L C00A C00Z C00X -79.51(13) . . . . ?
C00L C00M C00P O003 177.49(11) . . . . ?
C00L C00M C00P C00V -2.58(18) . . . . ?
C00L C00X C00Z C00A 120.69(11) 3_666 . . . ?
C00L C00X C00Z C00Q -0.35(13) 3_666 . . . ?
C00M C00P C00V C00G 2.71(19) . . . . ?
C00N C00B C00C C00F -0.43(18) . . . . ?
C00O C009 C00F C00C 1.83(18) . . . . ?
C00O C009 C00F C00Y -175.07(11) . . . . ?
C00O C009 C00S C00I -139.76(12) . . . . ?
C00O C009 C00S C00Y 96.87(13) . . . 3_566 ?
C00Q C00E C00J C010 0.98(19) . . . . ?
C00R C00K C00W C00I -0.87(18) . . . . ?
C00S C009 C00F C00C 177.61(11) . . . . ?
C00S C009 C00F C00Y 0.71(16) . . . . ?
C00S C009 C00O C00N -177.03(11) . . . . ?
C00S C00I C00W C00K 179.65(11) . . . . ?
C00U C00Q C00Z C00A 137.72(12) . . . . ?
C00U C00Q C00Z C00X -98.94(13) . . . . ?
C00U C00T C010 C00J -1.22(19) . . . . ?
C00W C00I C00S C009 134.16(12) . . . . ?
C00W C00I C00S C00Y -103.79(13) . . . 3_566 ?
C00W C00K C00R C00H 1.16(19) . . . . ?
C00X C00E C00J C010 -176.70(11) 3_666 . . . ?
C00X C00E C00Q C00U 177.30(11) 3_666 . . . ?
C00X C00E C00Q C00Z -1.46(16) 3_666 . . . ?
C00X C00L C00M C00P -179.40(11) 3_666 . . . ?
C00Y C00D C00H C00R 178.88(11) . . . . ?
C00Y C00D C00I C00S 1.27(16) . . . . ?
C00Y C00D C00I C00W -178.59(11) . . . . ?
C00Z C00A C00G C00V 178.37(11) . . . . ?
C00Z C00A C00L C00M -178.20(11) . . . . ?
C00Z C00A C00L C00X 1.12(16) . . . 3_666 ?
C00Z C00Q C00U C00T 177.88(11) . . . . ?
C010 C00T C00U C00Q 1.68(19) . . . . ?

_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 3.369
_oxdiff_exptl_absorpt_empirical_full_min 0.339
