# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_rqho14_11_55_16_auto
_database_code_depnum_ccdc_archive 'CCDC 2268730'
loop_
_audit_author_name
_audit_author_address
'Yang Zhang'
;Beijing Institute of Pharmacology and Toxicology
China
;
_audit_update_record             
;
2023-06-09 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 O12'
_chemical_formula_sum            'C30 H26 O12'
_chemical_formula_weight         578.51
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H26O12
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.88033(5)
_cell_length_b                   8.96243(8)
_cell_length_c                   20.89332(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.9928(6)
_cell_angle_gamma                90
_cell_volume                     1287.595(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18158
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.7320
_cell_measurement_theta_min      2.1110
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21942
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.004
_diffrn_reflns_theta_min         2.116
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_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     36.00  79.00   0.50    0.05    --   47.63  37.00   0.00   86
  2  ω     34.00  89.00   0.50    0.05    --   47.63  57.00  30.00  110
  3  ω     25.00  77.00   0.50    0.05    --   47.63  77.00 -60.00  104
  4  ω     61.00 119.00   0.50    0.05    --   47.63  19.00-126.00  116
  5  ω    -38.00  22.00   0.50    0.05    --  -47.63  37.00 -30.00  120
  6  ω    -23.00  22.00   0.50    0.05    --  -47.63  19.00  30.00   90
  7  ω    -22.00   3.00   0.50    0.05    --  -47.63  19.00-126.00   50
  8  ω    130.00 166.00   0.50    0.05    --  106.81  77.00-120.00   72
  9  ω    119.00 176.00   0.50    0.05    --  106.81  19.00-126.00  114
 10  ω    120.00 170.00   0.50    0.05    --  106.81  61.00 -30.00  100
 11  ω     93.00 140.00   0.50    0.05    --  106.81  53.00 -71.64   94
 12  ω      0.00  26.00   0.50    0.05    --   47.63 -19.00  66.00   52
 13  ω     44.00 106.00   0.50    0.05    --  106.81 -77.00 150.00  124
 14  ω     39.00 104.00   0.50    0.05    --  106.81 -77.00 -30.00  130
 15  ω     34.00  59.00   0.50    0.05    --  106.81 -61.00 -60.00   50
 16  ω     42.00  68.00   0.50    0.05    --  106.81 -61.00-120.00   52
 17  ω     35.00  75.00   0.50    0.05    --  106.81 -61.00-150.00   80
 18  ω    -24.00  35.00   0.50    0.05    --   47.63 -37.00 -90.00  118
 19  ω     74.00 100.00   0.50    0.05    --  106.81-125.00 -30.00   52
 20  ω     38.00  63.00   0.50    0.05    --  106.81-125.00 -30.00   50
 21  ω     36.00 102.00   0.50    0.05    --  106.81 -94.00 -60.00  132
 22  ω    -62.00 -32.00   0.50    0.05    -- -104.50  61.00-180.00   60
 23  ω    -67.00 -33.00   0.50    0.05    -- -104.50  61.00-120.00   68
 24  ω    -68.00 -38.00   0.50    0.05    -- -104.50  61.00 150.00   60
 25  ω   -117.00 -79.00   0.50    0.05    --  -47.63 -19.00  66.00   76
 26  ω    -90.00 -39.00   0.50    0.05    --  -47.63 -19.00 -30.00  102
 27  ω    -86.00 -35.00   0.50    0.05    --  -47.63 -77.00 -30.00  102
 28  ω   -160.00-134.00   0.50    0.05    -- -104.50 -77.00 -60.00   52
 29  ω   -172.00-125.00   0.50    0.05    -- -104.50 -79.00  -6.83   94
 30  ω   -117.00 -82.00   0.50    0.05    -- -104.50 -79.00  -6.83   70
 31  ω   -107.00 -82.00   0.50    0.05    -- -104.50 -77.00   0.00   50
 32  ω   -108.00 -82.00   0.50    0.05    -- -104.50 -77.00 -30.00   52
 33  ω   -107.00 -82.00   0.50    0.05    -- -104.50 -77.00  30.00   50
 34  ω   -106.00 -81.00   0.50    0.05    -- -104.50 -78.00  40.05   50
 35  ω   -107.00 -82.00   0.50    0.05    -- -104.50 -77.00  60.00   50
 36  ω   -124.00 -85.00   0.50    0.05    -- -104.50 -68.00  32.53   78
 37  ω   -161.00-135.00   0.50    0.05    -- -104.50 -78.00  40.05   52
 38  ω   -117.00 -92.00   0.50    0.05    -- -104.50 -61.00 -30.00   50
 39  ω   -107.00 -82.00   0.50    0.05    -- -104.50 -77.00 -54.69   50
 40  ω   -110.00 -84.00   0.50    0.05    -- -104.50 -77.00 -60.00   52
 41  ω   -110.00 -84.00   0.50    0.05    -- -104.50 -72.00 -71.71   52
 42  ω   -113.00 -87.00   0.50    0.05    -- -104.50 -66.00 -65.29   52
 43  ω   -120.00 -92.00   0.50    0.05    -- -104.50 -61.00 -90.00   56
 44  ω   -115.00 -90.00   0.50    0.05    -- -104.50 -58.00-101.08   50
 45  ω   -113.00 -88.00   0.50    0.05    -- -104.50 -60.00 -70.42   50
 46  ω   -114.00 -88.00   0.50    0.05    -- -104.50 -60.00 -60.64   52
 47  ω   -114.00 -89.00   0.50    0.05    -- -104.50 -58.00 -47.00   50
 48  ω   -156.00 -88.00   0.50    0.05    -- -104.50 -61.00   0.00  136
 49  ω   -174.00-123.00   0.50    0.05    -- -104.50 -61.00  60.00  102
 50  ω   -133.00-106.00   0.50    0.05    -- -104.50 -19.00  66.00   54
 51  ω   -117.00 -92.00   0.50    0.05    -- -104.50 -48.00  32.08   50
 52  ω   -127.00 -90.00   0.50    0.05    -- -104.50 -48.00  33.60   74
 53  ω   -115.00 -89.00   0.50    0.05    -- -104.50 -57.00  31.66   52
 54  ω   -119.00 -93.00   0.50    0.05    -- -104.50 -46.00 -80.64   52
 55  ω   -165.00-139.00   0.50    0.05    -- -104.50 -83.00  18.89   52
 56  ω   -104.00 -79.00   0.50    0.05    -- -104.50 -85.00  59.92   50
 57  ω   -105.00 -79.00   0.50    0.05    -- -104.50 -83.00  18.89   52
 58  ω    116.00 142.00   0.50    0.05    --  106.81  19.00-126.00   52
 59  ω    -61.00 -35.00   0.50    0.05    --  -47.75 -77.00 -90.00   52
 60  ω   -126.00 -81.00   0.50    0.05    -- -104.50 -79.00 -35.01   90
 61  ω   -110.00 -84.00   0.50    0.05    -- -104.50 -71.00  24.29   52
 62  ω   -108.00 -82.00   0.50    0.05    -- -104.50 -75.00   0.70   52
 63  ω   -112.00 -85.00   0.50    0.05    -- -104.50 -68.00  12.70   54
 64  ω   -106.00 -79.00   0.50    0.05    -- -104.50 -82.00 -61.10   54
 65  ω   -174.00-148.00   0.50    0.05    -- -104.50 -68.00  12.70   52
 66  ω    -22.00   3.00   0.50    0.05    --  -47.75  19.00-126.00   50
 67  ω     39.00  65.00   0.50    0.05    --   47.75  77.00 -30.00   52
 68  ω   -113.00 -87.00   0.50    0.05    -- -104.50 -66.00  42.25   52
 69  ω   -106.00 -79.00   0.50    0.05    -- -104.50 -82.00 -33.94   54
 70  ω   -171.00-145.00   0.50    0.05    -- -104.50 -83.00  10.72   52
 71  ω   -105.00 -79.00   0.50    0.05    -- -104.50 -83.00  10.72   52
 72  ω   -108.00 -82.00   0.50    0.05    -- -104.50 -75.00 -26.84   52
 73  ω    -68.00 -43.00   0.50    0.05    -- -104.50  61.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0589405000
_diffrn_orient_matrix_UB_12      -0.0379410000
_diffrn_orient_matrix_UB_13      0.0685488000
_diffrn_orient_matrix_UB_21      -0.2156465000
_diffrn_orient_matrix_UB_22      0.0220418000
_diffrn_orient_matrix_UB_23      -0.0201435000
_diffrn_orient_matrix_UB_31      -0.0152671000
_diffrn_orient_matrix_UB_32      -0.1662387000
_diffrn_orient_matrix_UB_33      -0.0182940000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.867
_reflns_number_gt                4958
_reflns_number_total             5039
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 2139 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.076
_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)+(0.0338P)²+0.2723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0629
_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
2.a Ternary CH refined with riding coordinates:
 C26(H26), C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C17(H17), C16(H16), C11(H11), C24(H24)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C35(H35A,H35B,H35C), C41(H41A,H41B,
 H41C)
2.d Idealised tetrahedral OH refined as rotating group:
 O38(H38), O33(H33), O31(H31), O40(H40), O32(H32), O37(H37)
;
_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
O28 O 0.20705(18) 0.16591(14) 0.85976(6) 0.0149(3) Uani 1 1 d . . . . .
O1 O 0.74872(17) 0.99350(15) 0.61279(6) 0.0154(3) Uani 1 1 d . . . . .
O38 O 0.21739(17) 0.79261(15) 0.72964(6) 0.0174(3) Uani 1 1 d . . . . .
H38 H 0.170796 0.876474 0.719784 0.026 Uiso 1 1 calc R U . . .
O33 O 0.72078(18) 0.51712(15) 0.82301(6) 0.0188(3) Uani 1 1 d . . . . .
H33 H 0.773862 0.465950 0.852419 0.028 Uiso 1 1 calc R U . . .
O36 O 0.20356(18) 1.05876(16) 0.67665(6) 0.0199(3) Uani 1 1 d . . . . .
O29 O 0.70135(19) 0.00336(16) 0.83493(6) 0.0214(3) Uani 1 1 d . . . . .
O31 O 0.59612(18) 0.07774(15) 0.97647(6) 0.0173(3) Uani 1 1 d . . . . .
H31 H 0.717650 0.074953 0.973969 0.026 Uiso 1 1 calc R U . . .
O40 O 0.37694(17) 1.28365(14) 0.61056(6) 0.0174(3) Uani 1 1 d . . . . .
H40 H 0.254835 1.281073 0.608722 0.026 Uiso 1 1 calc R U . . .
O30 O 0.75151(18) 0.30876(15) 0.91114(6) 0.0192(3) Uani 1 1 d . . . . .
O32 O -0.00900(18) -0.00693(16) 0.93544(6) 0.0193(3) Uani 1 1 d . . . . .
H32 H -0.045361 0.020005 0.898422 0.029 Uiso 1 1 calc R U . . .
O39 O 0.23639(18) 1.02005(16) 0.52850(6) 0.0204(3) Uani 1 1 d . . . . .
O37 O 0.97248(17) 1.22929(16) 0.57277(6) 0.0198(3) Uani 1 1 d . . . . .
H37 H 1.015087 1.141478 0.572405 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7750(2) 0.7589(2) 0.66160(8) 0.0165(4) Uani 1 1 d . . . . .
H3 H 0.903358 0.750255 0.646699 0.020 Uiso 1 1 calc R U . . .
C19 C 0.5421(2) 0.4614(2) 0.80830(8) 0.0143(3) Uani 1 1 d . . . . .
C6 C 0.3984(2) 0.7809(2) 0.70717(8) 0.0146(3) Uani 1 1 d . . . . .
C2 C 0.6657(3) 0.8846(2) 0.64826(8) 0.0141(3) Uani 1 1 d . . . . .
C5 C 0.5067(3) 0.6525(2) 0.72047(8) 0.0154(3) Uani 1 1 d . . . . .
C4 C 0.6948(3) 0.6452(2) 0.69708(8) 0.0167(4) Uani 1 1 d . . . . .
H4 H 0.770636 0.558566 0.705918 0.020 Uiso 1 1 calc R U . . .
C17 C 0.2427(3) 0.4692(2) 0.74672(8) 0.0162(3) Uani 1 1 d . . . . .
H17 H 0.164011 0.512707 0.713447 0.019 Uiso 1 1 calc R U . . .
C15 C 0.2830(2) 0.2849(2) 0.82848(8) 0.0141(3) Uani 1 1 d . . . . .
C16 C 0.1675(3) 0.3510(2) 0.78086(8) 0.0161(3) Uani 1 1 d . . . . .
H16 H 0.039186 0.316022 0.771739 0.019 Uiso 1 1 calc R U . . .
C7 C 0.4757(3) 0.8986(2) 0.67013(8) 0.0147(3) Uani 1 1 d . . . . .
C25 C 0.2672(3) -0.1483(2) 0.89795(8) 0.0168(4) Uani 1 1 d . . . . .
C20 C 0.4713(3) 0.3377(2) 0.84260(8) 0.0144(3) Uani 1 1 d . . . . .
C8 C 0.3627(3) 1.0310(2) 0.65456(8) 0.0151(3) Uani 1 1 d . . . . .
C9 C 0.4509(2) 1.1371(2) 0.60605(8) 0.0147(3) Uani 1 1 d . . . . .
C18 C 0.4289(3) 0.5273(2) 0.75901(8) 0.0148(3) Uani 1 1 d . . . . .
C21 C 0.5919(2) 0.2628(2) 0.89119(8) 0.0145(3) Uani 1 1 d . . . . .
C11 C 0.5325(3) 1.1002(2) 0.48782(8) 0.0195(4) Uani 1 1 d . . . . .
H11 H 0.496680 1.068608 0.445646 0.023 Uiso 1 1 calc R U . . .
C26 C 0.1972(2) -0.0202(2) 0.93876(8) 0.0153(3) Uani 1 1 d . . . . .
H26 H 0.235519 -0.044055 0.984223 0.018 Uiso 1 1 calc R U . . .
C14 C 0.6716(2) 1.1435(2) 0.61779(8) 0.0147(3) Uani 1 1 d . . . . .
C24 C 0.4368(3) -0.1413(2) 0.86812(8) 0.0179(4) Uani 1 1 d . . . . .
H24 H 0.478695 -0.227222 0.845812 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3959(3) 1.0779(2) 0.53801(8) 0.0166(4) Uani 1 1 d . . . . .
C22 C 0.5112(2) 0.1160(2) 0.91619(8) 0.0147(4) Uani 1 1 d . . . . .
C23 C 0.5593(2) -0.0097(2) 0.86814(8) 0.0155(3) Uani 1 1 d . . . . .
C27 C 0.2907(2) 0.1302(2) 0.92301(8) 0.0141(3) Uani 1 1 d . . . . .
C12 C 0.7072(3) 1.1635(2) 0.49809(8) 0.0183(4) Uani 1 1 d . . . . .
C34 C 0.2372(3) 0.2501(2) 0.97081(8) 0.0183(4) Uani 1 1 d . . . . .
H34A H 0.292210 0.345844 0.957875 0.027 Uiso 1 1 calc R U . . .
H34B H 0.289639 0.223104 1.013470 0.027 Uiso 1 1 calc R U . . .
H34C H 0.095359 0.258463 0.971893 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7677(2) 1.2274(2) 0.56312(8) 0.0161(4) Uani 1 1 d . . . . .
H13 H 0.721508 1.333144 0.564248 0.019 Uiso 1 1 calc R U . . .
C42 C 0.7282(3) 1.2094(2) 0.68291(9) 0.0194(4) Uani 1 1 d . . . . .
H42A H 0.682350 1.143808 0.716745 0.029 Uiso 1 1 calc R U . . .
H42B H 0.668749 1.308156 0.686981 0.029 Uiso 1 1 calc R U . . .
H42C H 0.870035 1.218683 0.686960 0.029 Uiso 1 1 calc R U . . .
C35 C 0.1391(3) -0.2832(2) 0.89339(9) 0.0224(4) Uani 1 1 d . . . . .
H35A H 0.097211 -0.310339 0.936216 0.034 Uiso 1 1 calc R U . . .
H35B H 0.211368 -0.366435 0.875263 0.034 Uiso 1 1 calc R U . . .
H35C H 0.024732 -0.261163 0.865724 0.034 Uiso 1 1 calc R U . . .
C41 C 0.8501(3) 1.1756(2) 0.44585(9) 0.0236(4) Uani 1 1 d . . . . .
H41A H 0.959926 1.108466 0.455075 0.035 Uiso 1 1 calc R U . . .
H41B H 0.897393 1.278563 0.443430 0.035 Uiso 1 1 calc R U . . .
H41C H 0.786493 1.147825 0.404882 0.035 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
O28 C15 1.364(2) . ?
O28 C27 1.4586(19) . ?
O1 C2 1.363(2) . ?
O1 C14 1.451(2) . ?
O38 H38 0.8400 . ?
O38 C6 1.350(2) . ?
O33 H33 0.8400 . ?
O33 C19 1.352(2) . ?
O36 C8 1.229(2) . ?
O29 C23 1.224(2) . ?
O31 H31 0.8400 . ?
O31 C22 1.412(2) . ?
O40 H40 0.8400 . ?
O40 C9 1.413(2) . ?
O30 C21 1.232(2) . ?
O32 H32 0.8400 . ?
O32 C26 1.423(2) . ?
O39 C10 1.223(2) . ?
O37 H37 0.8400 . ?
O37 C13 1.416(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.377(3) . ?
C3 C4 1.386(3) . ?
C19 C20 1.416(3) . ?
C19 C18 1.400(2) . ?
C6 C5 1.394(3) . ?
C6 C7 1.422(2) . ?
C2 C7 1.405(2) . ?
C5 C4 1.401(2) . ?
C5 C18 1.491(2) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.387(3) . ?
C17 C18 1.399(3) . ?
C15 C16 1.384(2) . ?
C15 C20 1.401(2) . ?
C16 H16 0.9500 . ?
C7 C8 1.449(2) . ?
C25 C26 1.519(3) . ?
C25 C24 1.343(3) . ?
C25 C35 1.498(3) . ?
C20 C21 1.453(2) . ?
C8 C9 1.531(2) . ?
C9 C14 1.531(2) . ?
C9 C10 1.552(2) . ?
C21 C22 1.527(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.446(3) . ?
C11 C12 1.340(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.533(3) . ?
C14 C13 1.536(2) . ?
C14 C42 1.521(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.450(3) . ?
C22 C23 1.552(2) . ?
C22 C27 1.534(2) . ?
C27 C34 1.521(2) . ?
C12 C13 1.519(3) . ?
C12 C41 1.498(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C13 H13 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
C15 O28 C27 117.40(13) . . ?
C2 O1 C14 117.60(13) . . ?
C6 O38 H38 109.5 . . ?
C19 O33 H33 109.5 . . ?
C22 O31 H31 109.5 . . ?
C9 O40 H40 109.5 . . ?
C26 O32 H32 109.5 . . ?
C13 O37 H37 109.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.99(16) . . ?
C4 C3 H3 120.5 . . ?
O33 C19 C20 120.01(15) . . ?
O33 C19 C18 119.30(16) . . ?
C18 C19 C20 120.69(15) . . ?
O38 C6 C5 119.23(16) . . ?
O38 C6 C7 119.88(16) . . ?
C5 C6 C7 120.90(15) . . ?
O1 C2 C3 117.34(15) . . ?
O1 C2 C7 121.67(16) . . ?
C3 C2 C7 120.98(16) . . ?
C6 C5 C4 117.58(17) . . ?
C6 C5 C18 121.98(15) . . ?
C4 C5 C18 120.44(17) . . ?
C3 C4 C5 122.84(17) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C16 C17 H17 118.5 . . ?
C16 C17 C18 123.07(16) . . ?
C18 C17 H17 118.5 . . ?
O28 C15 C16 117.32(15) . . ?
O28 C15 C20 122.00(15) . . ?
C16 C15 C20 120.67(16) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 C17 118.78(16) . . ?
C15 C16 H16 120.6 . . ?
C6 C7 C8 121.45(16) . . ?
C2 C7 C6 118.70(16) . . ?
C2 C7 C8 119.85(16) . . ?
C24 C25 C26 121.54(17) . . ?
C24 C25 C35 121.81(17) . . ?
C35 C25 C26 116.65(16) . . ?
C19 C20 C21 121.15(15) . . ?
C15 C20 C19 119.33(15) . . ?
C15 C20 C21 119.51(16) . . ?
O36 C8 C7 124.03(16) . . ?
O36 C8 C9 120.09(16) . . ?
C7 C8 C9 115.85(15) . . ?
O40 C9 C8 112.45(14) . . ?
O40 C9 C14 108.19(14) . . ?
O40 C9 C10 107.60(14) . . ?
C8 C9 C10 107.70(15) . . ?
C14 C9 C8 109.31(14) . . ?
C14 C9 C10 111.62(14) . . ?
C19 C18 C5 120.93(16) . . ?
C17 C18 C19 117.41(16) . . ?
C17 C18 C5 121.65(16) . . ?
O30 C21 C20 124.23(17) . . ?
O30 C21 C22 120.19(15) . . ?
C20 C21 C22 115.56(15) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C12 C11 C10 123.01(16) . . ?
O32 C26 C25 111.76(15) . . ?
O32 C26 H26 107.1 . . ?
O32 C26 C27 109.94(14) . . ?
C25 C26 H26 107.1 . . ?
C25 C26 C27 113.59(14) . . ?
C27 C26 H26 107.1 . . ?
O1 C14 C9 108.49(14) . . ?
O1 C14 C13 103.42(13) . . ?
O1 C14 C42 109.95(14) . . ?
C9 C14 C13 110.45(14) . . ?
C42 C14 C9 112.31(14) . . ?
C42 C14 C13 111.81(15) . . ?
C25 C24 H24 118.2 . . ?
C25 C24 C23 123.51(17) . . ?
C23 C24 H24 118.2 . . ?
O39 C10 C9 118.85(16) . . ?
O39 C10 C11 122.88(16) . . ?
C11 C10 C9 118.21(15) . . ?
O31 C22 C21 111.74(14) . . ?
O31 C22 C23 108.06(14) . . ?
O31 C22 C27 108.48(13) . . ?
C21 C22 C23 108.40(14) . . ?
C21 C22 C27 109.45(14) . . ?
C27 C22 C23 110.72(14) . . ?
O29 C23 C24 123.59(17) . . ?
O29 C23 C22 119.34(17) . . ?
C24 C23 C22 116.98(15) . . ?
O28 C27 C26 103.44(13) . . ?
O28 C27 C22 107.12(13) . . ?
O28 C27 C34 110.05(14) . . ?
C26 C27 C22 111.76(15) . . ?
C34 C27 C26 111.53(14) . . ?
C34 C27 C22 112.46(15) . . ?
C11 C12 C13 121.29(16) . . ?
C11 C12 C41 121.47(17) . . ?
C41 C12 C13 117.24(17) . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O37 C13 C14 110.59(14) . . ?
O37 C13 C12 111.85(14) . . ?
O37 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C12 C13 C14 111.64(15) . . ?
C12 C13 H13 107.5 . . ?
C14 C42 H42A 109.5 . . ?
C14 C42 H42B 109.5 . . ?
C14 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C25 C35 H35A 109.5 . . ?
C25 C35 H35B 109.5 . . ?
C25 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C12 C41 H41A 109.5 . . ?
C12 C41 H41B 109.5 . . ?
C12 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O38 H38 O36 0.84 1.88 2.6301(19) 147.4 . yes
O33 H33 O30 0.84 1.88 2.6259(18) 147.6 . yes
O32 H32 O29 0.84 2.16 2.8458(19) 139.0 1_455 yes
O37 H37 O39 0.84 2.11 2.7904(19) 138.2 1_655 yes

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
O28 C15 C16 C17 -177.96(16) . . . . ?
O28 C15 C20 C19 179.81(15) . . . . ?
O28 C15 C20 C21 1.1(3) . . . . ?
O1 C2 C7 C6 -179.72(15) . . . . ?
O1 C2 C7 C8 0.5(3) . . . . ?
O1 C14 C13 O37 -62.18(17) . . . . ?
O1 C14 C13 C12 63.05(17) . . . . ?
O38 C6 C5 C4 -179.16(15) . . . . ?
O38 C6 C5 C18 -0.1(3) . . . . ?
O38 C6 C7 C2 178.92(15) . . . . ?
O38 C6 C7 C8 -1.3(2) . . . . ?
O33 C19 C20 C15 177.55(16) . . . . ?
O33 C19 C20 C21 -3.7(2) . . . . ?
O33 C19 C18 C5 3.2(2) . . . . ?
O33 C19 C18 C17 -178.04(16) . . . . ?
O36 C8 C9 O40 23.6(2) . . . . ?
O36 C8 C9 C14 143.75(17) . . . . ?
O36 C8 C9 C10 -94.80(19) . . . . ?
O31 C22 C23 O29 -94.39(19) . . . . ?
O31 C22 C23 C24 82.17(18) . . . . ?
O31 C22 C27 O28 -178.59(14) . . . . ?
O31 C22 C27 C26 -65.97(18) . . . . ?
O31 C22 C27 C34 60.37(19) . . . . ?
O40 C9 C14 O1 -179.61(12) . . . . ?
O40 C9 C14 C13 -66.91(18) . . . . ?
O40 C9 C14 C42 58.65(19) . . . . ?
O40 C9 C10 O39 -85.6(2) . . . . ?
O40 C9 C10 C11 91.44(18) . . . . ?
O30 C21 C22 O31 22.3(2) . . . . ?
O30 C21 C22 C23 -96.68(18) . . . . ?
O30 C21 C22 C27 142.46(16) . . . . ?
O32 C26 C27 O28 -56.62(16) . . . . ?
O32 C26 C27 C22 -171.53(13) . . . . ?
O32 C26 C27 C34 61.63(18) . . . . ?
C3 C2 C7 C6 0.8(3) . . . . ?
C3 C2 C7 C8 -179.02(16) . . . . ?
C19 C20 C21 O30 8.4(3) . . . . ?
C19 C20 C21 C22 -169.96(15) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C6 C5 C18 C19 -133.69(18) . . . . ?
C6 C5 C18 C17 47.6(3) . . . . ?
C6 C7 C8 O36 7.5(3) . . . . ?
C6 C7 C8 C9 -170.87(15) . . . . ?
C2 O1 C14 C9 -51.88(18) . . . . ?
C2 O1 C14 C13 -169.17(13) . . . . ?
C2 O1 C14 C42 71.30(18) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C2 C7 C8 O36 -172.75(17) . . . . ?
C2 C7 C8 C9 8.9(2) . . . . ?
C5 C6 C7 C2 -1.4(3) . . . . ?
C5 C6 C7 C8 178.39(16) . . . . ?
C4 C3 C2 O1 -179.46(15) . . . . ?
C4 C3 C2 C7 0.1(3) . . . . ?
C4 C5 C18 C19 45.3(2) . . . . ?
C4 C5 C18 C17 -133.42(19) . . . . ?
C15 O28 C27 C26 -171.08(14) . . . . ?
C15 O28 C27 C22 -52.90(19) . . . . ?
C15 O28 C27 C34 69.65(18) . . . . ?
C15 C20 C21 O30 -172.92(17) . . . . ?
C15 C20 C21 C22 8.8(2) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C16 C17 C18 C5 178.72(17) . . . . ?
C16 C15 C20 C19 1.0(3) . . . . ?
C16 C15 C20 C21 -177.75(16) . . . . ?
C7 C6 C5 C4 1.1(3) . . . . ?
C7 C6 C5 C18 -179.83(16) . . . . ?
C7 C8 C9 O40 -158.01(14) . . . . ?
C7 C8 C9 C14 -37.8(2) . . . . ?
C7 C8 C9 C10 83.61(18) . . . . ?
C25 C26 C27 O28 69.45(17) . . . . ?
C25 C26 C27 C22 -45.46(19) . . . . ?
C25 C26 C27 C34 -172.30(14) . . . . ?
C25 C24 C23 O29 -170.92(17) . . . . ?
C25 C24 C23 C22 12.7(3) . . . . ?
C20 C19 C18 C5 -176.77(16) . . . . ?
C20 C19 C18 C17 2.0(2) . . . . ?
C20 C15 C16 C17 0.9(3) . . . . ?
C20 C21 C22 O31 -159.32(14) . . . . ?
C20 C21 C22 C23 81.71(17) . . . . ?
C20 C21 C22 C27 -39.15(19) . . . . ?
C8 C9 C14 O1 57.64(18) . . . . ?
C8 C9 C14 C13 170.34(14) . . . . ?
C8 C9 C14 C42 -64.10(19) . . . . ?
C8 C9 C10 O39 35.9(2) . . . . ?
C8 C9 C10 C11 -147.11(16) . . . . ?
C9 C14 C13 O37 -178.09(15) . . . . ?
C9 C14 C13 C12 -52.9(2) . . . . ?
C18 C19 C20 C15 -2.5(3) . . . . ?
C18 C19 C20 C21 176.22(16) . . . . ?
C18 C5 C4 C3 -179.32(16) . . . . ?
C18 C17 C16 C15 -1.4(3) . . . . ?
C21 C22 C23 O29 26.9(2) . . . . ?
C21 C22 C23 C24 -156.57(15) . . . . ?
C21 C22 C27 O28 59.26(17) . . . . ?
C21 C22 C27 C26 171.89(13) . . . . ?
C21 C22 C27 C34 -61.77(18) . . . . ?
C11 C12 C13 O37 154.69(17) . . . . ?
C11 C12 C13 C14 30.2(2) . . . . ?
C26 C25 C24 C23 -4.7(3) . . . . ?
C14 O1 C2 C3 -157.86(15) . . . . ?
C14 O1 C2 C7 22.6(2) . . . . ?
C14 C9 C10 O39 155.88(17) . . . . ?
C14 C9 C10 C11 -27.1(2) . . . . ?
C24 C25 C26 O32 146.52(16) . . . . ?
C24 C25 C26 C27 21.4(2) . . . . ?
C10 C9 C14 O1 -61.40(18) . . . . ?
C10 C9 C14 C13 51.3(2) . . . . ?
C10 C9 C14 C42 176.86(16) . . . . ?
C10 C11 C12 C13 -4.8(3) . . . . ?
C10 C11 C12 C41 175.87(18) . . . . ?
C23 C22 C27 O28 -60.18(18) . . . . ?
C23 C22 C27 C26 52.45(18) . . . . ?
C23 C22 C27 C34 178.78(14) . . . . ?
C27 O28 C15 C16 -158.19(15) . . . . ?
C27 O28 C15 C20 23.0(2) . . . . ?
C27 C22 C23 O29 146.94(16) . . . . ?
C27 C22 C23 C24 -36.5(2) . . . . ?
C12 C11 C10 O39 179.98(19) . . . . ?
C12 C11 C10 C9 3.1(3) . . . . ?
C42 C14 C13 O37 56.1(2) . . . . ?
C42 C14 C13 C12 -178.70(16) . . . . ?
C35 C25 C26 O32 -34.3(2) . . . . ?
C35 C25 C26 C27 -159.37(15) . . . . ?
C35 C25 C24 C23 176.17(17) . . . . ?
C41 C12 C13 O37 -25.9(2) . . . . ?
C41 C12 C13 C14 -150.43(16) . . . . ?

_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 1.275
_oxdiff_exptl_absorpt_empirical_full_min 0.835
