# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_284n2-34-1
_database_code_depnum_ccdc_archive 'CCDC 2340233'
loop_
_audit_author_name
_audit_author_address
'fen liu'
;Jinan University
China
;
_audit_update_record             
;
2024-03-14 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_audit_creation_date             2024-03-14
_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         'C32 H38 O7'
_chemical_formula_sum            'C32 H38 O7'
_chemical_formula_weight         534.62
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.57700(10)
_cell_length_b                   10.91970(10)
_cell_length_c                   14.0119(2)
_cell_angle_alpha                92.2630(10)
_cell_angle_beta                 97.3280(10)
_cell_angle_gamma                102.0190(10)
_cell_volume                     1418.21(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37006
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4700
_cell_measurement_theta_min      4.7440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50257
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.691
_diffrn_reflns_theta_min         4.149
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  29.00   1.00    1.00    --   40.00  91.00 149.62   28
  2  ω   -114.00 -11.00   1.00    1.00    --  -40.46 -57.00 120.00  103
  3  ω    -74.00  38.00   1.00    1.00    --  -40.46  77.00  30.00  112
  4  ω   -114.00 -11.00   1.00    1.00    --  -40.46 -57.00   0.00  103
  5  ω   -117.00 -14.00   1.00    1.00    --  -40.46 -37.00-120.00  103
  6  ω     23.00  98.00   1.00    1.00    --   40.46-125.00-180.00   75
  7  ω     23.00  98.00   1.00    1.00    --   40.46-125.00 -60.00   75
  8  ω      6.00  33.00   1.00    1.00    --   44.00  89.00-154.12   27
  9  ω     12.00  38.00   1.00    1.00    --   48.00  84.00  52.95   26
 10  ω     17.00  45.00   1.00    1.00    --   52.00  82.00 -22.34   28
 11  ω     17.00  45.00   1.00    1.00    --   52.00  82.00 -90.20   28
 12  ω     18.00  47.00   1.00    1.00    --   52.00  79.00 150.89   29
 13  ω     27.00 138.00   1.00    1.00    --   60.00  76.00 123.56  111
 14  ω     31.00 142.00   1.00    1.00    --   64.00  76.00   2.80  111
 15  ω     30.00 143.00   1.00    1.00    --   64.00  77.00-120.06  113
 16  ω     30.00 143.00   1.00    1.00    --   64.00  77.00  75.57  113
 17  ω     31.00 142.00   1.00    1.00    --   64.00  76.00  36.72  111
 18  ω     35.00 146.00   1.00    1.00    --   68.00  76.00 156.25  111
 19  ω     34.00 147.00   1.00    1.00    --   68.00  77.00 -73.70  113
 20  ω     35.00 146.00   1.00    1.00    --   68.00  76.00 -53.93  111
 21  ω     35.00 146.00   1.00    1.00    --   68.00  75.00-166.71  111
 22  ω     77.00 178.00   1.00    1.00    --  107.48  61.00 -30.00  101
 23  ω     74.00 178.00   1.00    1.00    --  107.48  77.00 -90.00  104
 24  ω     29.00 115.00   1.00    1.00    --  107.48-111.00   0.00   86
 25  ω     74.00 178.00   1.00    1.00    --  107.48  77.00  30.00  104
 26  ω     74.00 178.00   1.00    1.00    --  107.48  77.00-150.00  104
 27  ω     74.00 178.00   1.00    1.00    --  107.48  77.00 120.00  104
 28  ω     77.00 178.00   1.00    1.00    --  107.48  61.00 150.00  101
 29  ω     23.00 109.00   1.00    1.00    --  107.48 -94.00 150.00   86
 30  ω     77.00 178.00   1.00    1.00    --  107.48  61.00-180.00  101
 31  ω     77.00 178.00   1.00    1.00    --  107.48  61.00 -90.00  101
 32  ω     77.00 178.00   1.00    1.00    --  107.48  61.00   0.00  101
 33  ω     74.00 178.00   1.00    1.00    --  107.48  77.00 -60.00  104
 34  ω     77.00 178.00   1.00    1.00    --  107.48  61.00 120.00  101
 35  ω    100.00 178.00   1.00    1.00    --  107.48 111.00 150.00   78
 36  ω     74.00 178.00   1.00    1.00    --  107.48  77.00 150.00  104
 37  ω     74.00 178.00   1.00    1.00    --  107.48  77.00  60.00  104
 38  ω     29.00 141.00   1.00    1.00    --  107.48 -77.00-150.00  112
 39  ω     77.00 178.00   1.00    1.00    --  107.48  61.00  60.00  101
 40  ω     74.00 178.00   1.00    1.00    --  107.48  77.00  90.00  104
 41  ω     74.00 178.00   1.00    1.00    --  107.48  77.00   0.00  104
 42  ω     74.00 178.00   1.00    1.00    --  107.48  77.00-180.00  104
 43  ω     29.00 115.00   1.00    1.00    --  107.48-111.00 120.00   86
 44  ω     74.00 178.00   1.00    1.00    --  107.48  77.00-120.00  104
 45  ω    -49.00 130.00   1.00    1.00    --   40.46   0.00-180.00  179
 46  ω    -49.00 130.00   1.00    1.00    --   40.46   0.00 -90.00  179
 47  ω    -49.00 130.00   1.00    1.00    --   40.46   0.00 -60.00  179
 48  ω    -49.00 130.00   1.00    1.00    --   40.46   0.00-150.00  179
 49  ω     14.00 117.00   1.00    1.00    --   40.46  37.00  60.00  103
 50  ω    -49.00 130.00   1.00    1.00    --   40.46   0.00   0.00  179
 51  ω     11.00 114.00   1.00    1.00    --   40.46  57.00-150.00  103
 52  ω    -49.00  67.00   1.00    1.00    --   40.46   0.00  30.00  116
 53  ω    -49.00 130.00   1.00    1.00    --   40.46   0.00-120.00  179
 54  ω    -49.00 130.00   1.00    1.00    --   40.46   0.00 -30.00  179
 55  ω     10.00  47.00   1.00    1.00    --   44.00  79.00 -27.39   37
 56  ω     12.00  38.00   1.00    1.00    --   48.00  84.00-155.66   26
 57  ω     17.00  46.00   1.00    1.00    --   52.00  81.00 157.19   29
 58  ω     22.00  49.00   1.00    1.00    --   56.00  78.00  62.78   27
 59  ω     22.00  49.00   1.00    1.00    --   56.00  78.00-133.45   27
 60  ω     23.00 134.00   1.00    1.00    --   56.00  76.00-176.80  111
 61  ω     31.00 142.00   1.00    1.00    --   64.00  76.00 -87.93  111
 62  ω     31.00 142.00   1.00    1.00    --   64.00  75.00 146.63  111
 63  ω     31.00 142.00   1.00    1.00    --   64.00  76.00-137.25  111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0267790000
_diffrn_orient_matrix_UB_12      -0.1207884000
_diffrn_orient_matrix_UB_13      0.0543343000
_diffrn_orient_matrix_UB_21      -0.0541577000
_diffrn_orient_matrix_UB_22      0.0702652000
_diffrn_orient_matrix_UB_23      0.0803977000
_diffrn_orient_matrix_UB_31      -0.1546968000
_diffrn_orient_matrix_UB_32      -0.0370916000
_diffrn_orient_matrix_UB_33      -0.0541237000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5391
_reflns_number_total             5650
_reflns_odcompleteness_completeness 99.88
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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 (Sheldrick, 2015)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.040
_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   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.030
_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)+(0.0523P)²+0.4638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0990
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C013-H01I
 0.93 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_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 0.59550(8) 0.42586(7) 0.84810(6) 0.02160(18) Uani 1 1 d . . . . .
O002 O 0.20236(8) 0.52033(7) 0.86326(6) 0.02545(19) Uani 1 1 d . . . . .
O003 O 0.32745(9) 0.73512(7) 0.92179(6) 0.02553(19) Uani 1 1 d . . . . .
O004 O 0.83548(9) 0.84624(7) 0.95635(6) 0.02800(19) Uani 1 1 d . . . . .
O005 O 0.11616(10) 0.50030(8) 0.61495(6) 0.0302(2) Uani 1 1 d . . . . .
O006 O 0.09153(10) 0.64217(7) 0.50636(6) 0.0304(2) Uani 1 1 d . . . . .
O007 O 0.56474(10) 0.90622(8) 0.97194(7) 0.0305(2) Uani 1 1 d . . . . .
C008 C 0.45458(12) 0.57218(10) 0.88288(7) 0.0193(2) Uani 1 1 d . . . . .
C009 C 0.45137(12) 0.69630(10) 0.91478(8) 0.0207(2) Uani 1 1 d . . . . .
C00A C 0.59359(12) 0.54578(10) 0.87940(7) 0.0191(2) Uani 1 1 d . . . . .
C00B C 0.71930(12) 0.63673(10) 0.90569(7) 0.0204(2) Uani 1 1 d . . . . .
C00C C 0.30003(12) 0.34916(10) 0.81868(8) 0.0217(2) Uani 1 1 d . . . . .
C00D C 0.31579(12) 0.48351(10) 0.85615(7) 0.0201(2) Uani 1 1 d . . . . .
C00E C 0.72984(12) 0.40220(10) 0.82050(8) 0.0229(2) Uani 1 1 d . . . . .
C00F C 0.75392(12) 0.45399(10) 0.72415(8) 0.0236(2) Uani 1 1 d . . . . .
C00G C 0.66030(13) 0.49799(10) 0.66487(8) 0.0239(2) Uani 1 1 d . . . . .
C00H C 0.11528(12) 0.14751(10) 0.75765(8) 0.0230(2) Uani 1 1 d . . . . .
C00I C 0.86596(12) 0.60694(11) 0.90338(9) 0.0241(2) Uani 1 1 d . . . . .
C00J C 0.70903(12) 0.75964(10) 0.93332(8) 0.0219(2) Uani 1 1 d . . . . .
C00K C 0.57607(13) 0.78816(10) 0.93999(8) 0.0229(2) Uani 1 1 d . . . . .
C00L C 0.66801(13) 0.69002(11) 0.56824(8) 0.0264(2) Uani 1 1 d . . . . .
C00M C 0.14206(12) 0.28038(10) 0.80124(9) 0.0241(2) Uani 1 1 d . . . . .
C00N C 0.64940(13) 0.75506(11) 0.64606(8) 0.0260(2) Uani 1 1 d . . . . .
C00O C 0.85395(12) 0.46551(11) 0.89721(8) 0.0244(2) Uani 1 1 d . . . . .
C00P C 0.69205(14) 0.55730(12) 0.57316(8) 0.0275(3) Uani 1 1 d . . . . .
C00Q C 0.27693(13) 0.69366(11) 0.64168(9) 0.0263(2) Uani 1 1 d . . . . .
C00R C 0.02042(13) 0.11080(12) 0.67295(9) 0.0293(3) Uani 1 1 d . . . . .
C00S C 0.17856(13) 0.05734(11) 0.80344(9) 0.0278(3) Uani 1 1 d . . . . .
C00T C 0.34803(14) 0.80535(11) 0.61898(9) 0.0289(3) Uani 1 1 d . . . . .
C00U C 0.15499(13) 0.61253(10) 0.58115(8) 0.0256(2) Uani 1 1 d . . . . .
C00V C 0.47181(14) 0.88097(11) 0.68804(9) 0.0303(3) Uani 1 1 d . . . . .
C00W C 0.61807(14) 0.88401(11) 0.65235(9) 0.0292(3) Uani 1 1 d . . . . .
C00X C 0.70801(14) 0.25969(11) 0.81565(10) 0.0304(3) Uani 1 1 d . . . . .
C00Y C 0.14390(15) -0.06701(12) 0.76640(11) 0.0358(3) Uani 1 1 d . . . . .
C00Z C 0.04671(15) -0.10246(13) 0.68293(12) 0.0402(3) Uani 1 1 d . . . . .
C010 C 0.66983(18) 0.73819(14) 0.46896(10) 0.0390(3) Uani 1 1 d . . . . .
C011 C -0.01392(14) -0.01354(13) 0.63582(10) 0.0370(3) Uani 1 1 d . . . . .
C012 C 0.31428(18) 0.86308(16) 0.52570(13) 0.0465(4) Uani 1 1 d . . . . .
C013 C 0.84514(18) 0.96434(15) 0.91403(14) 0.0498(4) Uani 1 1 d D . . . .
H00I H 0.8332(15) 0.4314(12) 0.9600(10) 0.025(3) Uiso 1 1 d . . . . .
H00J H 0.9462(16) 0.4451(13) 0.8818(10) 0.027(3) Uiso 1 1 d . . . . .
H00G H 0.5642(16) 0.4958(12) 0.6814(10) 0.025(3) Uiso 1 1 d . . . . .
H00C H 0.9085(15) 0.6429(13) 0.8480(10) 0.026(3) Uiso 1 1 d . . . . .
H00E H 0.1022(14) 0.2799(12) 0.8637(10) 0.022(3) Uiso 1 1 d . . . . .
H00A H 0.3404(15) 0.3498(12) 0.7588(10) 0.026(3) Uiso 1 1 d . . . . .
H00N H 0.6515(15) 0.7154(13) 0.7073(10) 0.026(3) Uiso 1 1 d . . . . .
H00S H 0.2452(16) 0.0814(13) 0.8632(11) 0.031(4) Uiso 1 1 d . . . . .
H00B H 0.3588(15) 0.3078(13) 0.8650(10) 0.027(3) Uiso 1 1 d . . . . .
H00F H 0.8512(16) 0.4561(13) 0.7083(10) 0.030(4) Uiso 1 1 d . . . . .
H00D H 0.9320(16) 0.6463(13) 0.9611(11) 0.030(4) Uiso 1 1 d . . . . .
H00H H 0.0849(16) 0.3279(14) 0.7597(11) 0.033(4) Uiso 1 1 d . . . . .
H00U H 0.6975(18) 0.2271(15) 0.8807(13) 0.045(4) Uiso 1 1 d . . . . .
H00Q H 0.3060(17) 0.6630(14) 0.7012(11) 0.035(4) Uiso 1 1 d . . . . .
H00P H 0.6954(17) 0.9410(14) 0.6985(11) 0.036(4) Uiso 1 1 d . . . . .
H00K H 0.6301(17) 0.5027(14) 0.5175(11) 0.034(4) Uiso 1 1 d . . . . .
H00T H 0.6217(17) 0.9219(14) 0.5892(11) 0.037(4) Uiso 1 1 d . . . . .
H00V H 0.6216(18) 0.2194(14) 0.7691(11) 0.035(4) Uiso 1 1 d . . . . .
H00Z H 0.018(2) -0.1928(17) 0.6570(13) 0.053(5) Uiso 1 1 d . . . . .
H011 H -0.0810(19) -0.0365(16) 0.5763(13) 0.047(4) Uiso 1 1 d . . . . .
H00L H 0.7936(18) 0.5560(14) 0.5632(11) 0.036(4) Uiso 1 1 d . . . . .
H00M H 0.4563(18) 0.9661(15) 0.6946(11) 0.040(4) Uiso 1 1 d . . . . .
H00O H 0.4756(17) 0.8452(14) 0.7526(11) 0.035(4) Uiso 1 1 d . . . . .
H00R H -0.0246(17) 0.1739(15) 0.6394(11) 0.039(4) Uiso 1 1 d . . . . .
H00W H 0.7926(18) 0.2338(14) 0.7933(11) 0.039(4) Uiso 1 1 d . . . . .
H00Y H 0.1887(18) -0.1278(16) 0.8000(12) 0.044(4) Uiso 1 1 d . . . . .
H01G H 0.941(2) 1.0015(17) 0.9131(13) 0.055(5) Uiso 1 1 d . . . . .
H007 H 0.470(2) 0.9004(17) 0.9672(13) 0.057(5) Uiso 1 1 d . . . . .
H01A H 0.671(2) 0.8302(18) 0.4649(13) 0.057(5) Uiso 1 1 d . . . . .
H003 H 0.251(2) 0.6581(19) 0.8986(14) 0.066(6) Uiso 1 1 d . . . . .
H01B H 0.757(3) 0.727(2) 0.4417(16) 0.075(6) Uiso 1 1 d . . . . .
H01H H 0.765(2) 0.9729(18) 0.8685(15) 0.064(6) Uiso 1 1 d . . . . .
H01C H 0.583(2) 0.6914(19) 0.4217(15) 0.071(6) Uiso 1 1 d . . . . .
H005 H 0.042(2) 0.454(2) 0.5700(16) 0.069(6) Uiso 1 1 d . . . . .
H01D H 0.225(3) 0.892(2) 0.5228(18) 0.089(7) Uiso 1 1 d . . . . .
H01E H 0.395(3) 0.926(2) 0.5119(18) 0.089(7) Uiso 1 1 d . . . . .
H01F H 0.301(3) 0.800(2) 0.4668(18) 0.086(7) Uiso 1 1 d . . . . .
H01I H 0.822(5) 1.021(3) 0.965(3) 0.202(19) Uiso 1 1 d D . . . .


_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 C00A 1.3690(12) . ?
O001 C00E 1.4591(12) . ?
O002 C00D 1.2482(13) . ?
O003 C009 1.3541(13) . ?
O003 H003 1.01(2) . ?
O004 C00J 1.3654(14) . ?
O004 C013 1.4311(16) . ?
O005 C00U 1.3287(14) . ?
O005 H005 0.93(2) . ?
O006 C00U 1.2323(14) . ?
O007 C00K 1.3781(13) . ?
O007 H007 0.89(2) . ?
C008 C009 1.4181(14) . ?
C008 C00A 1.4259(15) . ?
C008 C00D 1.4672(16) . ?
C009 C00K 1.3866(16) . ?
C00A C00B 1.3897(16) . ?
C00B C00I 1.5101(15) . ?
C00B C00J 1.4087(15) . ?
C00C C00D 1.5092(14) . ?
C00C C00M 1.5266(16) . ?
C00C H00A 0.968(14) . ?
C00C H00B 0.988(14) . ?
C00E C00F 1.5103(16) . ?
C00E C00O 1.5230(16) . ?
C00E C00X 1.5239(15) . ?
C00F C00G 1.3212(17) . ?
C00F H00F 0.981(15) . ?
C00G C00P 1.4989(16) . ?
C00G H00G 0.973(14) . ?
C00H C00M 1.5097(15) . ?
C00H C00R 1.3894(17) . ?
C00H C00S 1.3955(16) . ?
C00I C00O 1.5228(15) . ?
C00I H00C 0.980(14) . ?
C00I H00D 0.984(15) . ?
C00J C00K 1.3858(16) . ?
C00L C00N 1.3290(17) . ?
C00L C00P 1.5169(17) . ?
C00L C010 1.5074(17) . ?
C00M H00E 0.998(14) . ?
C00M H00H 0.984(15) . ?
C00N C00W 1.5011(16) . ?
C00N H00N 0.977(14) . ?
C00O H00I 0.996(14) . ?
C00O H00J 1.002(15) . ?
C00P H00K 1.007(15) . ?
C00P H00L 1.003(16) . ?
C00Q C00T 1.3388(17) . ?
C00Q C00U 1.4578(18) . ?
C00Q H00Q 0.942(16) . ?
C00R C011 1.3918(18) . ?
C00R H00R 0.990(16) . ?
C00S C00Y 1.3915(17) . ?
C00S H00S 0.976(15) . ?
C00T C00V 1.5034(18) . ?
C00T C012 1.5007(18) . ?
C00V C00W 1.5408(18) . ?
C00V H00M 0.974(16) . ?
C00V H00O 0.999(15) . ?
C00W H00P 1.004(16) . ?
C00W H00T 0.992(16) . ?
C00X H00U 1.001(17) . ?
C00X H00V 0.996(16) . ?
C00X H00W 0.994(17) . ?
C00Y C00Z 1.386(2) . ?
C00Y H00Y 0.969(17) . ?
C00Z C011 1.380(2) . ?
C00Z H00Z 1.007(18) . ?
C010 H01A 1.006(19) . ?
C010 H01B 0.99(2) . ?
C010 H01C 1.03(2) . ?
C011 H011 0.975(18) . ?
C012 H01D 0.97(3) . ?
C012 H01E 0.97(3) . ?
C012 H01F 1.03(3) . ?
C013 H01G 0.92(2) . ?
C013 H01H 0.96(2) . ?
C013 H01I 0.999(19) . ?

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
C00A O001 C00E 117.80(8) . . ?
C009 O003 H003 103.1(12) . . ?
C00J O004 C013 117.11(10) . . ?
C00U O005 H005 106.5(13) . . ?
C00K O007 H007 103.4(12) . . ?
C009 C008 C00A 116.41(10) . . ?
C009 C008 C00D 117.43(9) . . ?
C00A C008 C00D 126.16(9) . . ?
O003 C009 C008 123.07(10) . . ?
O003 C009 C00K 114.76(9) . . ?
C00K C009 C008 122.16(10) . . ?
O001 C00A C008 115.96(9) . . ?
O001 C00A C00B 122.16(9) . . ?
C00B C00A C008 121.88(9) . . ?
C00A C00B C00I 121.36(10) . . ?
C00A C00B C00J 119.08(10) . . ?
C00J C00B C00I 119.56(10) . . ?
C00D C00C C00M 111.30(9) . . ?
C00D C00C H00A 108.0(8) . . ?
C00D C00C H00B 108.5(8) . . ?
C00M C00C H00A 109.7(8) . . ?
C00M C00C H00B 112.1(8) . . ?
H00A C00C H00B 107.1(11) . . ?
O002 C00D C008 118.87(9) . . ?
O002 C00D C00C 116.97(10) . . ?
C008 C00D C00C 124.16(9) . . ?
O001 C00E C00F 110.21(9) . . ?
O001 C00E C00O 108.83(9) . . ?
O001 C00E C00X 104.09(9) . . ?
C00F C00E C00O 109.65(9) . . ?
C00F C00E C00X 111.75(10) . . ?
C00O C00E C00X 112.16(9) . . ?
C00E C00F H00F 113.5(8) . . ?
C00G C00F C00E 126.36(10) . . ?
C00G C00F H00F 120.1(8) . . ?
C00F C00G C00P 124.70(11) . . ?
C00F C00G H00G 119.5(8) . . ?
C00P C00G H00G 115.8(8) . . ?
C00R C00H C00M 120.24(10) . . ?
C00R C00H C00S 118.43(11) . . ?
C00S C00H C00M 121.25(10) . . ?
C00B C00I C00O 110.34(9) . . ?
C00B C00I H00C 110.3(8) . . ?
C00B C00I H00D 110.0(8) . . ?
C00O C00I H00C 109.5(8) . . ?
C00O C00I H00D 110.4(8) . . ?
H00C C00I H00D 106.1(12) . . ?
O004 C00J C00B 116.85(10) . . ?
O004 C00J C00K 122.43(10) . . ?
C00K C00J C00B 120.68(10) . . ?
O007 C00K C009 118.94(10) . . ?
O007 C00K C00J 121.37(10) . . ?
C00J C00K C009 119.69(10) . . ?
C00N C00L C00P 121.49(10) . . ?
C00N C00L C010 124.93(11) . . ?
C010 C00L C00P 113.58(10) . . ?
C00C C00M H00E 108.7(8) . . ?
C00C C00M H00H 110.1(9) . . ?
C00H C00M C00C 114.94(9) . . ?
C00H C00M H00E 109.2(8) . . ?
C00H C00M H00H 108.7(9) . . ?
H00E C00M H00H 104.6(11) . . ?
C00L C00N C00W 127.95(11) . . ?
C00L C00N H00N 118.4(8) . . ?
C00W C00N H00N 113.6(8) . . ?
C00E C00O H00I 107.6(8) . . ?
C00E C00O H00J 109.9(8) . . ?
C00I C00O C00E 110.22(9) . . ?
C00I C00O H00I 109.8(8) . . ?
C00I C00O H00J 110.4(8) . . ?
H00I C00O H00J 108.9(11) . . ?
C00G C00P C00L 114.33(10) . . ?
C00G C00P H00K 108.4(8) . . ?
C00G C00P H00L 109.6(9) . . ?
C00L C00P H00K 109.5(8) . . ?
C00L C00P H00L 109.9(9) . . ?
H00K C00P H00L 104.8(12) . . ?
C00T C00Q C00U 125.29(11) . . ?
C00T C00Q H00Q 119.1(9) . . ?
C00U C00Q H00Q 115.6(9) . . ?
C00H C00R C011 120.94(12) . . ?
C00H C00R H00R 119.3(9) . . ?
C011 C00R H00R 119.7(9) . . ?
C00H C00S H00S 119.5(8) . . ?
C00Y C00S C00H 120.57(12) . . ?
C00Y C00S H00S 119.9(8) . . ?
C00Q C00T C00V 120.32(11) . . ?
C00Q C00T C012 124.17(12) . . ?
C012 C00T C00V 115.50(11) . . ?
O005 C00U C00Q 113.02(10) . . ?
O006 C00U O005 121.96(11) . . ?
O006 C00U C00Q 125.02(10) . . ?
C00T C00V C00W 112.13(10) . . ?
C00T C00V H00M 107.6(10) . . ?
C00T C00V H00O 110.7(9) . . ?
C00W C00V H00M 109.5(10) . . ?
C00W C00V H00O 107.8(9) . . ?
H00M C00V H00O 109.2(13) . . ?
C00N C00W C00V 111.12(10) . . ?
C00N C00W H00P 109.8(9) . . ?
C00N C00W H00T 110.6(9) . . ?
C00V C00W H00P 108.5(9) . . ?
C00V C00W H00T 111.2(9) . . ?
H00P C00W H00T 105.5(12) . . ?
C00E C00X H00U 110.9(9) . . ?
C00E C00X H00V 111.2(9) . . ?
C00E C00X H00W 110.1(9) . . ?
H00U C00X H00V 109.4(13) . . ?
H00U C00X H00W 107.8(13) . . ?
H00V C00X H00W 107.3(13) . . ?
C00S C00Y H00Y 118.8(10) . . ?
C00Z C00Y C00S 120.19(12) . . ?
C00Z C00Y H00Y 121.0(10) . . ?
C00Y C00Z H00Z 120.8(10) . . ?
C011 C00Z C00Y 119.72(12) . . ?
C011 C00Z H00Z 119.5(10) . . ?
C00L C010 H01A 115.8(11) . . ?
C00L C010 H01B 111.4(13) . . ?
C00L C010 H01C 111.6(12) . . ?
H01A C010 H01B 104.0(16) . . ?
H01A C010 H01C 106.2(16) . . ?
H01B C010 H01C 107.2(17) . . ?
C00R C011 H011 119.1(10) . . ?
C00Z C011 C00R 120.11(13) . . ?
C00Z C011 H011 120.8(10) . . ?
C00T C012 H01D 111.6(15) . . ?
C00T C012 H01E 112.0(15) . . ?
C00T C012 H01F 112.3(13) . . ?
H01D C012 H01E 114(2) . . ?
H01D C012 H01F 105.5(19) . . ?
H01E C012 H01F 101(2) . . ?
O004 C013 H01G 109.5(11) . . ?
O004 C013 H01H 116.8(12) . . ?
O004 C013 H01I 104(3) . . ?
H01G C013 H01H 126.5(17) . . ?
H01G C013 H01I 100(3) . . ?
H01H C013 H01I 93(3) . . ?

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 C00A C00B C00I -1.50(16) . . . . ?
O001 C00A C00B C00J 177.33(9) . . . . ?
O001 C00E C00F C00G -9.39(16) . . . . ?
O001 C00E C00O C00I -62.08(11) . . . . ?
O003 C009 C00K O007 1.98(15) . . . . ?
O003 C009 C00K C00J -178.46(9) . . . . ?
O004 C00J C00K O007 -0.99(17) . . . . ?
O004 C00J C00K C009 179.47(10) . . . . ?
C008 C009 C00K O007 -178.91(9) . . . . ?
C008 C009 C00K C00J 0.65(16) . . . . ?
C008 C00A C00B C00I 178.88(9) . . . . ?
C008 C00A C00B C00J -2.28(16) . . . . ?
C009 C008 C00A O001 -179.72(9) . . . . ?
C009 C008 C00A C00B -0.09(15) . . . . ?
C009 C008 C00D O002 -0.57(15) . . . . ?
C009 C008 C00D C00C 178.52(9) . . . . ?
C00A O001 C00E C00F -74.42(11) . . . . ?
C00A O001 C00E C00O 45.85(12) . . . . ?
C00A O001 C00E C00X 165.61(9) . . . . ?
C00A C008 C009 O003 179.97(9) . . . . ?
C00A C008 C009 C00K 0.93(15) . . . . ?
C00A C008 C00D O002 179.82(10) . . . . ?
C00A C008 C00D C00C -1.10(17) . . . . ?
C00A C00B C00I C00O -15.69(14) . . . . ?
C00A C00B C00J O004 -178.53(9) . . . . ?
C00A C00B C00J C00K 3.91(16) . . . . ?
C00B C00I C00O C00E 46.55(12) . . . . ?
C00B C00J C00K O007 176.43(10) . . . . ?
C00B C00J C00K C009 -3.11(16) . . . . ?
C00D C008 C009 O003 0.32(15) . . . . ?
C00D C008 C009 C00K -178.72(10) . . . . ?
C00D C008 C00A O001 -0.10(15) . . . . ?
C00D C008 C00A C00B 179.53(10) . . . . ?
C00D C00C C00M C00H 176.29(9) . . . . ?
C00E O001 C00A C008 165.10(9) . . . . ?
C00E O001 C00A C00B -14.54(14) . . . . ?
C00E C00F C00G C00P 175.28(11) . . . . ?
C00F C00E C00O C00I 58.55(11) . . . . ?
C00F C00G C00P C00L -122.21(12) . . . . ?
C00H C00R C011 C00Z -0.2(2) . . . . ?
C00H C00S C00Y C00Z 0.5(2) . . . . ?
C00I C00B C00J O004 0.32(15) . . . . ?
C00I C00B C00J C00K -177.23(10) . . . . ?
C00J C00B C00I C00O 165.48(10) . . . . ?
C00L C00N C00W C00V 118.43(14) . . . . ?
C00M C00C C00D O002 -3.11(14) . . . . ?
C00M C00C C00D C008 177.80(10) . . . . ?
C00M C00H C00R C011 -175.03(11) . . . . ?
C00M C00H C00S C00Y 174.85(11) . . . . ?
C00N C00L C00P C00G 12.96(17) . . . . ?
C00O C00E C00F C00G -129.17(12) . . . . ?
C00P C00L C00N C00W -177.01(11) . . . . ?
C00Q C00T C00V C00W 108.57(13) . . . . ?
C00R C00H C00M C00C -124.88(12) . . . . ?
C00R C00H C00S C00Y -1.84(18) . . . . ?
C00S C00H C00M C00C 58.49(15) . . . . ?
C00S C00H C00R C011 1.70(18) . . . . ?
C00S C00Y C00Z C011 1.0(2) . . . . ?
C00T C00Q C00U O005 171.87(11) . . . . ?
C00T C00Q C00U O006 -8.53(19) . . . . ?
C00T C00V C00W C00N -63.52(13) . . . . ?
C00U C00Q C00T C00V 179.52(11) . . . . ?
C00U C00Q C00T C012 -1.4(2) . . . . ?
C00X C00E C00F C00G 105.83(13) . . . . ?
C00X C00E C00O C00I -176.70(10) . . . . ?
C00Y C00Z C011 C00R -1.2(2) . . . . ?
C010 C00L C00N C00W 3.9(2) . . . . ?
C010 C00L C00P C00G -167.86(11) . . . . ?
C012 C00T C00V C00W -70.59(15) . . . . ?
C013 O004 C00J C00B 132.30(13) . . . . ?
C013 O004 C00J C00K -50.19(17) . . . . ?

_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 1.578
_oxdiff_exptl_absorpt_empirical_full_min 0.527
####################################################################### 
# 
# 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_xc-23
_database_code_depnum_ccdc_archive 'CCDC 2340348'
loop_
_audit_author_name
_audit_author_address
'fen liu'
;Jinan University
China
;
_audit_update_record             
;
2024-03-14 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_audit_creation_date             2024-03-14
_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         'C32 H40 O7'
_chemical_formula_sum            'C32 H40 O7'
_chemical_formula_weight         536.64
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1786(4)
_cell_length_b                   12.0107(3)
_cell_length_c                   13.3288(4)
_cell_angle_alpha                103.806(2)
_cell_angle_beta                 108.912(3)
_cell_angle_gamma                101.165(3)
_cell_volume                     1430.37(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14805
_cell_measurement_temperature    149.95(13)
_cell_measurement_theta_max      73.5900
_cell_measurement_theta_min      3.9250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23668
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.154
_diffrn_reflns_theta_min         3.706
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.95(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  16.00   1.00    1.00    --   34.00 103.00 -24.83   25
  2  ω    -52.00 -18.00   1.00    1.00    --  -40.73 -38.00   0.00   34
  3  ω    -65.00  34.00   1.00    1.00    --  -40.73  38.00  60.00   99
  4  ω    -61.00 -14.00   1.00    1.00    --  -40.73 -57.00-120.00   47
  5  ω    -69.00  32.00   1.00    1.00    --  -40.73  57.00 150.00  101
  6  ω   -114.00 -53.00   1.00    1.00    --  -40.73 -38.00   0.00   61
  7  ω     74.00 114.00   1.00    1.00    --   40.73  38.00  90.00   40
  8  ω     25.00  58.00   1.00    1.00    --   40.73  38.00  90.00   33
  9  ω     23.00  97.00   1.00    1.00    --   40.73-125.00 -30.00   74
 10  ω      6.00  31.00   1.00    1.00    --   42.00  88.00 118.50   25
 11  ω     11.00  36.00   1.00    1.00    --   46.00  84.00 -84.68   25
 12  ω     12.00  37.00   1.00    1.00    --   46.00  81.00-158.53   25
 13  ω     16.00  41.00   1.00    1.00    --   50.00  82.00  11.54   25
 14  ω     21.00  46.00   1.00    1.00    --   54.00  79.00 -40.99   25
 15  ω     21.00  46.00   1.00    1.00    --   54.00  79.00-116.44   25
 16  ω     25.00  75.00   1.00    1.00    --   58.00  77.00  89.51   50
 17  ω     89.00 122.00   1.00    1.00    --   58.00  77.00  89.51   33
 18  ω     30.00  58.00   1.00    1.00    --   62.00  74.00-136.09   28
 19  ω     30.00  65.00   1.00    1.00    --   62.00  77.00 171.98   35
 20  ω     30.00  71.00   1.00    1.00    --   62.00  77.00  48.17   41
 21  ω    113.00 138.00   1.00    1.00    --   62.00  77.00  48.17   25
 22  ω     34.00  93.00   1.00    1.00    --   66.00  77.00-109.86   59
 23  ω     35.00  62.00   1.00    1.00    --   66.00  76.00 118.55   27
 24  ω     38.00  64.00   1.00    1.00    --   70.00  75.00 -14.68   26
 25  ω     37.00  89.00   1.00    1.00    --   70.00  77.00  -3.96   52
 26  ω     38.00  79.00   1.00    1.00    --   70.00  77.00 -73.59   41
 27  ω    113.00 146.00   1.00    1.00    --   70.00  77.00  -3.96   33
 28  ω     43.00  81.00   1.00    1.00    --   74.00  69.00 137.67   38
 29  ω     76.00 178.00   1.00    1.00    --  107.58  77.00   0.00  102
 30  ω     45.00 118.00   1.00    1.00    --  107.58-125.00-120.00   73
 31  ω     80.00 120.00   1.00    1.00    --  107.58  61.00 150.00   40
 32  ω     75.00 171.00   1.00    1.00    --  107.58  77.00 -90.00   96
 33  ω     76.00 172.00   1.00    1.00    --  107.58  77.00-120.00   96
 34  ω     78.00 105.00   1.00    1.00    --  107.58  61.00   0.00   27
 35  ω    112.00 138.00   1.00    1.00    --  107.58  77.00  30.00   26
 36  ω    138.00 174.00   1.00    1.00    --  107.58  77.00  60.00   36
 37  ω     75.00 105.00   1.00    1.00    --  107.58  77.00  30.00   30
 38  ω     80.00 107.00   1.00    1.00    --  107.58  77.00  60.00   27
 39  ω     79.00 108.00   1.00    1.00    --  107.58  61.00  30.00   29
 40  ω     75.00 177.00   1.00    1.00    --  107.58  77.00 -60.00  102
 41  ω     78.00 147.00   1.00    1.00    --  107.58  61.00  60.00   69
 42  ω     50.00  79.00   1.00    1.00    --  107.58 -95.00 150.00   29
 43  ω    124.00 151.00   1.00    1.00    --  107.58  77.00 120.00   27
 44  ω     75.00 101.00   1.00    1.00    --  107.58  77.00 120.00   26
 45  ω     32.00 107.00   1.00    1.00    --  107.58 -95.00   0.00   75
 46  ω     78.00 104.00   1.00    1.00    --  107.58  61.00-180.00   26
 47  ω     75.00 175.00   1.00    1.00    --  107.58  77.00 150.00  100
 48  ω     75.00 177.00   1.00    1.00    --  107.58  77.00  90.00  102
 49  ω    122.00 177.00   1.00    1.00    --  107.58  77.00-180.00   55
 50  ω     79.00 109.00   1.00    1.00    --  107.58  61.00-120.00   30
 51  ω     25.00 109.00   1.00    1.00    --  107.58 -95.00  90.00   84
 52  ω     83.00 110.00   1.00    1.00    --  107.58  61.00 -90.00   27
 53  ω     78.00 106.00   1.00    1.00    --  107.58  61.00 -30.00   28
 54  ω    121.00 161.00   1.00    1.00    --  107.58  61.00 -30.00   40
 55  ω     75.00 119.00   1.00    1.00    --  107.58  77.00-180.00   44
 56  ω     27.00 109.00   1.00    1.00    --  107.58 -95.00 -90.00   82
 57  ω     75.00 140.00   1.00    1.00    --  107.58  77.00-150.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0112360000
_diffrn_orient_matrix_UB_12      -0.1154375000
_diffrn_orient_matrix_UB_13      0.0289982000
_diffrn_orient_matrix_UB_21      -0.1088650000
_diffrn_orient_matrix_UB_22      0.0126525000
_diffrn_orient_matrix_UB_23      0.0566282000
_diffrn_orient_matrix_UB_31      -0.1267209000
_diffrn_orient_matrix_UB_32      -0.0749823000
_diffrn_orient_matrix_UB_33      -0.1124247000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5097
_reflns_number_total             5709
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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 (Sheldrick, 2015)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0037(4)
_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   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.060
_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)+(0.0676P)²+0.3753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,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:
 C00D(H00D)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00G(H00C,H00E), C00L(H00F,H00G), C00M(H00H,H00J), C00Q(H00N,
 H00O), C00S(H00P,H00Q), C00T(H00R,H00S)
2.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00U(H00U), C00V(H00V), C00X(H00Y), C00Y(H00Z), C010(H010),
 C011(H011)
2.d Idealised Me refined as rotating group:
 C00P(H00K,H00L,H00M), C00W(H00T,H00W,H00X), C00Z(H00,H,HA), C012(H01A,H01B,
 H01C), C013(H01D,H01E,H01F)
2.e Idealised tetrahedral OH refined as rotating group:
 O002(H002), O004(H004), O006(H006)
;
_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 0.54626(11) 0.53797(8) 0.21099(8) 0.0357(2) Uani 1 1 d . . . . .
O002 O 0.87789(11) 0.56328(9) 0.02577(9) 0.0389(2) Uani 1 1 d . . . . .
H002 H 0.872275 0.632007 0.036381 0.058 Uiso 1 1 calc R U . . .
O003 O 0.78505(12) 0.73449(9) 0.07936(9) 0.0437(3) Uani 1 1 d . . . . .
O004 O 0.86161(13) 0.33143(9) -0.00726(11) 0.0494(3) Uani 1 1 d . . . . .
H004 H 0.918900 0.384430 -0.014135 0.074 Uiso 1 1 calc R U . . .
O005 O 0.00456(13) -0.02760(10) 0.37453(10) 0.0529(3) Uani 1 1 d . . . . .
O006 O 0.13378(14) 0.13746(10) 0.51991(10) 0.0540(3) Uani 1 1 d . . . . .
H006 H 0.092176 0.100716 0.550888 0.081 Uiso 1 1 calc R U . . .
O007 O 0.67176(13) 0.19330(9) 0.06355(12) 0.0568(3) Uani 1 1 d . . . . .
C008 C 0.78683(14) 0.50141(12) 0.06199(11) 0.0327(3) Uani 1 1 d . . . . .
C009 C 0.61703(14) 0.48318(12) 0.15245(11) 0.0315(3) Uani 1 1 d . . . . .
C00A C 0.70329(14) 0.55565(11) 0.11327(11) 0.0315(3) Uani 1 1 d . . . . .
C00B C 0.60700(15) 0.36295(12) 0.13393(11) 0.0335(3) Uani 1 1 d . . . . .
C00C C 0.78151(15) 0.38160(12) 0.04560(12) 0.0364(3) Uani 1 1 d . . . . .
C00D C 0.41484(15) 0.35103(12) 0.21516(12) 0.0342(3) Uani 1 1 d . . . . .
H00D H 0.337264 0.353547 0.149735 0.041 Uiso 1 1 calc R U . . .
C00E C 0.50424(15) 0.48115(12) 0.28593(11) 0.0344(3) Uani 1 1 d . . . . .
C00F C 0.41837(16) 0.55760(13) 0.33040(12) 0.0388(3) Uani 1 1 d . . . . .
H00A H 0.401540 0.533288 0.390641 0.047 Uiso 1 1 calc R U . . .
H00B H 0.478382 0.640584 0.362520 0.047 Uiso 1 1 calc R U . . .
C00G C 0.50992(16) 0.28504(12) 0.17143(13) 0.0381(3) Uani 1 1 d . . . . .
H00C H 0.569593 0.260463 0.230195 0.046 Uiso 1 1 calc R U . . .
H00E H 0.448086 0.213306 0.108853 0.046 Uiso 1 1 calc R U . . .
C00H C 0.69052(15) 0.31295(12) 0.08084(12) 0.0369(3) Uani 1 1 d . . . . .
C00I C 0.16316(16) 0.13437(13) 0.35495(13) 0.0391(3) Uani 1 1 d . . . . .
H00I H 0.222605 0.212600 0.394993 0.047 Uiso 1 1 calc R U . . .
C00J C 0.71056(15) 0.68139(12) 0.12155(11) 0.0343(3) Uani 1 1 d . . . . .
C00K C 0.09187(16) 0.07198(12) 0.41452(13) 0.0377(3) Uani 1 1 d . . . . .
C00L C 0.34163(16) 0.28432(12) 0.27681(12) 0.0373(3) Uani 1 1 d . . . . .
H00F H 0.415851 0.275178 0.339084 0.045 Uiso 1 1 calc R U . . .
H00G H 0.288041 0.331857 0.307185 0.045 Uiso 1 1 calc R U . . .
C00M C 0.63221(16) 0.74912(12) 0.17977(12) 0.0374(3) Uani 1 1 d . . . . .
H00H H 0.668154 0.752869 0.257751 0.045 Uiso 1 1 calc R U . . .
H00J H 0.529629 0.704993 0.146055 0.045 Uiso 1 1 calc R U . . .
C00N C 0.59641(17) 0.94881(13) 0.25483(13) 0.0422(3) Uani 1 1 d . . . . .
C00O C 0.15149(16) 0.09047(13) 0.24938(13) 0.0407(3) Uani 1 1 d . . . . .
C00P C 0.64266(17) 0.49277(15) 0.38299(12) 0.0442(4) Uani 1 1 d . . . . .
H00K H 0.703244 0.454253 0.354124 0.066 Uiso 1 1 calc R U . . .
H00L H 0.617571 0.455242 0.432983 0.066 Uiso 1 1 calc R U . . .
H00M H 0.694145 0.576125 0.422833 0.066 Uiso 1 1 calc R U . . .
C00Q C 0.27267(17) 0.55156(15) 0.24551(13) 0.0447(4) Uani 1 1 d . . . . .
H00N H 0.288472 0.578296 0.186057 0.054 Uiso 1 1 calc R U . . .
H00O H 0.211953 0.468789 0.212224 0.054 Uiso 1 1 calc R U . . .
C00R C 0.09393(17) 0.59135(15) 0.33500(13) 0.0463(4) Uani 1 1 d . . . . .
C00S C 0.64908(17) 0.87650(13) 0.17486(14) 0.0428(3) Uani 1 1 d . . . . .
H00P H 0.750590 0.916017 0.193687 0.051 Uiso 1 1 calc R U . . .
H00Q H 0.594166 0.873197 0.099060 0.051 Uiso 1 1 calc R U . . .
C00T C 0.23878(18) 0.16163(14) 0.20076(13) 0.0452(4) Uani 1 1 d . . . . .
H00R H 0.171137 0.171826 0.135501 0.054 Uiso 1 1 calc R U . . .
H00S H 0.295243 0.113912 0.174742 0.054 Uiso 1 1 calc R U . . .
C00U C 0.19394(18) 0.62701(15) 0.29635(14) 0.0484(4) Uani 1 1 d . . . . .
H00U H 0.217961 0.707420 0.301224 0.058 Uiso 1 1 calc R U . . .
C00V C 0.46203(19) 0.90380(15) 0.25856(16) 0.0526(4) Uani 1 1 d . . . . .
H00V H 0.401483 0.828854 0.208845 0.063 Uiso 1 1 calc R U . . .
C00W C 0.0576(2) -0.03123(15) 0.16889(15) 0.0557(4) Uani 1 1 d . . . . .
H00T H 0.002375 -0.070957 0.203308 0.084 Uiso 1 1 calc R U . . .
H00W H 0.117706 -0.077815 0.149383 0.084 Uiso 1 1 calc R U . . .
H00X H -0.007504 -0.022857 0.102423 0.084 Uiso 1 1 calc R U . . .
C00X C 0.6817(2) 1.06174(15) 0.32793(16) 0.0553(4) Uani 1 1 d . . . . .
H00Y H 0.771394 1.094433 0.326397 0.066 Uiso 1 1 calc R U . . .
C00Y C 0.5038(2) 1.08003(17) 0.40761(16) 0.0590(5) Uani 1 1 d . . . . .
H00Z H 0.473603 1.123302 0.459163 0.071 Uiso 1 1 calc R U . . .
C00Z C 0.0427(2) 0.46613(18) 0.33552(17) 0.0589(5) Uani 1 1 d . . . . .
H00 H 0.084247 0.415222 0.295906 0.088 Uiso 1 1 calc R U . . .
H H -0.061323 0.437113 0.299492 0.088 Uiso 1 1 calc R U . . .
HA H 0.072473 0.465699 0.411496 0.088 Uiso 1 1 calc R U . . .
C010 C 0.4169(2) 0.96835(17) 0.33470(18) 0.0606(5) Uani 1 1 d . . . . .
H010 H 0.327385 0.936090 0.336644 0.073 Uiso 1 1 calc R U . . .
C011 C 0.6356(2) 1.12732(17) 0.40380(17) 0.0618(5) Uani 1 1 d . . . . .
H011 H 0.694127 1.203433 0.452108 0.074 Uiso 1 1 calc R U . . .
C012 C 0.0220(2) 0.67565(19) 0.38295(17) 0.0628(5) Uani 1 1 d . . . . .
H01A H 0.057460 0.753297 0.377747 0.094 Uiso 1 1 calc R U . . .
H01B H 0.043750 0.682160 0.460170 0.094 Uiso 1 1 calc R U . . .
H01C H -0.081287 0.645430 0.341615 0.094 Uiso 1 1 calc R U . . .
C013 C 0.7850(3) 0.1456(2) 0.0781(3) 0.0941(9) Uani 1 1 d . . . . .
H01D H 0.827350 0.156558 0.025113 0.141 Uiso 1 1 calc R U . . .
H01E H 0.750488 0.061412 0.066531 0.141 Uiso 1 1 calc R U . . .
H01F H 0.856951 0.185083 0.152888 0.141 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 C009 1.3652(15) . ?
O001 C00E 1.4614(14) . ?
O002 H002 0.8200 . ?
O002 C008 1.3561(15) . ?
O003 C00J 1.2483(15) . ?
O004 H004 0.8200 . ?
O004 C00C 1.3726(16) . ?
O005 C00K 1.2171(18) . ?
O006 H006 0.8200 . ?
O006 C00K 1.3146(18) . ?
O007 C00H 1.3646(17) . ?
O007 C013 1.364(2) . ?
C008 C00A 1.4118(18) . ?
C008 C00C 1.3906(19) . ?
C009 C00A 1.4210(16) . ?
C009 C00B 1.3831(19) . ?
C00A C00J 1.4732(19) . ?
C00B C00G 1.5124(16) . ?
C00B C00H 1.4032(19) . ?
C00C C00H 1.3890(18) . ?
C00D H00D 0.9800 . ?
C00D C00E 1.5328(19) . ?
C00D C00G 1.5319(18) . ?
C00D C00L 1.5337(16) . ?
C00E C00F 1.5315(19) . ?
C00E C00P 1.528(2) . ?
C00F H00A 0.9700 . ?
C00F H00B 0.9700 . ?
C00F C00Q 1.522(2) . ?
C00G H00C 0.9700 . ?
C00G H00E 0.9700 . ?
C00I H00I 0.9300 . ?
C00I C00K 1.4717(17) . ?
C00I C00O 1.336(2) . ?
C00J C00M 1.5004(19) . ?
C00L H00F 0.9700 . ?
C00L H00G 0.9700 . ?
C00L C00T 1.515(2) . ?
C00M H00H 0.9700 . ?
C00M H00J 0.9700 . ?
C00M C00S 1.5257(19) . ?
C00N C00S 1.512(2) . ?
C00N C00V 1.391(2) . ?
C00N C00X 1.381(2) . ?
C00O C00T 1.5111(18) . ?
C00O C00W 1.499(2) . ?
C00P H00K 0.9600 . ?
C00P H00L 0.9600 . ?
C00P H00M 0.9600 . ?
C00Q H00N 0.9700 . ?
C00Q H00O 0.9700 . ?
C00Q C00U 1.504(2) . ?
C00R C00U 1.327(2) . ?
C00R C00Z 1.496(3) . ?
C00R C012 1.501(2) . ?
C00S H00P 0.9700 . ?
C00S H00Q 0.9700 . ?
C00T H00R 0.9700 . ?
C00T H00S 0.9700 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C010 1.381(2) . ?
C00W H00T 0.9600 . ?
C00W H00W 0.9600 . ?
C00W H00X 0.9600 . ?
C00X H00Y 0.9300 . ?
C00X C011 1.391(3) . ?
C00Y H00Z 0.9300 . ?
C00Y C010 1.374(3) . ?
C00Y C011 1.374(3) . ?
C00Z H00 0.9600 . ?
C00Z H 0.9600 . ?
C00Z HA 0.9600 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
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
C009 O001 C00E 117.12(10) . . ?
C008 O002 H002 109.5 . . ?
C00C O004 H004 109.5 . . ?
C00K O006 H006 109.5 . . ?
C013 O007 C00H 122.22(14) . . ?
O002 C008 C00A 121.95(12) . . ?
O002 C008 C00C 115.70(12) . . ?
C00C C008 C00A 122.35(11) . . ?
O001 C009 C00A 117.03(11) . . ?
O001 C009 C00B 121.33(11) . . ?
C00B C009 C00A 121.63(12) . . ?
C008 C00A C009 116.76(12) . . ?
C008 C00A C00J 118.30(11) . . ?
C009 C00A C00J 124.94(12) . . ?
C009 C00B C00G 121.36(12) . . ?
C009 C00B C00H 119.18(11) . . ?
C00H C00B C00G 119.45(12) . . ?
O004 C00C C008 120.54(11) . . ?
O004 C00C C00H 120.72(12) . . ?
C00H C00C C008 118.72(12) . . ?
C00E C00D H00D 107.2 . . ?
C00E C00D C00L 113.28(11) . . ?
C00G C00D H00D 107.2 . . ?
C00G C00D C00E 109.64(11) . . ?
C00G C00D C00L 112.10(11) . . ?
C00L C00D H00D 107.2 . . ?
O001 C00E C00D 106.78(10) . . ?
O001 C00E C00F 104.03(10) . . ?
O001 C00E C00P 108.07(11) . . ?
C00F C00E C00D 114.30(11) . . ?
C00P C00E C00D 113.76(12) . . ?
C00P C00E C00F 109.24(12) . . ?
C00E C00F H00A 108.2 . . ?
C00E C00F H00B 108.2 . . ?
H00A C00F H00B 107.4 . . ?
C00Q C00F C00E 116.30(12) . . ?
C00Q C00F H00A 108.2 . . ?
C00Q C00F H00B 108.2 . . ?
C00B C00G C00D 111.83(11) . . ?
C00B C00G H00C 109.3 . . ?
C00B C00G H00E 109.3 . . ?
C00D C00G H00C 109.3 . . ?
C00D C00G H00E 109.3 . . ?
H00C C00G H00E 107.9 . . ?
O007 C00H C00B 115.43(12) . . ?
O007 C00H C00C 123.31(13) . . ?
C00C C00H C00B 121.23(12) . . ?
C00K C00I H00I 116.6 . . ?
C00O C00I H00I 116.6 . . ?
C00O C00I C00K 126.86(13) . . ?
O003 C00J C00A 119.25(12) . . ?
O003 C00J C00M 118.31(12) . . ?
C00A C00J C00M 122.44(11) . . ?
O005 C00K O006 122.31(12) . . ?
O005 C00K C00I 126.11(14) . . ?
O006 C00K C00I 111.58(12) . . ?
C00D C00L H00F 109.1 . . ?
C00D C00L H00G 109.1 . . ?
H00F C00L H00G 107.9 . . ?
C00T C00L C00D 112.30(11) . . ?
C00T C00L H00F 109.1 . . ?
C00T C00L H00G 109.1 . . ?
C00J C00M H00H 108.7 . . ?
C00J C00M H00J 108.7 . . ?
C00J C00M C00S 114.11(11) . . ?
H00H C00M H00J 107.6 . . ?
C00S C00M H00H 108.7 . . ?
C00S C00M H00J 108.7 . . ?
C00V C00N C00S 121.49(14) . . ?
C00X C00N C00S 120.76(14) . . ?
C00X C00N C00V 117.75(15) . . ?
C00I C00O C00T 121.39(13) . . ?
C00I C00O C00W 125.37(12) . . ?
C00W C00O C00T 113.22(13) . . ?
C00E C00P H00K 109.5 . . ?
C00E C00P H00L 109.5 . . ?
C00E C00P H00M 109.5 . . ?
H00K C00P H00L 109.5 . . ?
H00K C00P H00M 109.5 . . ?
H00L C00P H00M 109.5 . . ?
C00F C00Q H00N 109.0 . . ?
C00F C00Q H00O 109.0 . . ?
H00N C00Q H00O 107.8 . . ?
C00U C00Q C00F 112.96(13) . . ?
C00U C00Q H00N 109.0 . . ?
C00U C00Q H00O 109.0 . . ?
C00U C00R C00Z 124.12(16) . . ?
C00U C00R C012 121.95(17) . . ?
C00Z C00R C012 113.94(15) . . ?
C00M C00S H00P 109.3 . . ?
C00M C00S H00Q 109.3 . . ?
C00N C00S C00M 111.63(12) . . ?
C00N C00S H00P 109.3 . . ?
C00N C00S H00Q 109.3 . . ?
H00P C00S H00Q 108.0 . . ?
C00L C00T H00R 107.9 . . ?
C00L C00T H00S 107.9 . . ?
C00O C00T C00L 117.43(12) . . ?
C00O C00T H00R 107.9 . . ?
C00O C00T H00S 107.9 . . ?
H00R C00T H00S 107.2 . . ?
C00Q C00U H00U 116.5 . . ?
C00R C00U C00Q 127.09(15) . . ?
C00R C00U H00U 116.5 . . ?
C00N C00V H00V 119.4 . . ?
C010 C00V C00N 121.21(17) . . ?
C010 C00V H00V 119.4 . . ?
C00O C00W H00T 109.5 . . ?
C00O C00W H00W 109.5 . . ?
C00O C00W H00X 109.5 . . ?
H00T C00W H00W 109.5 . . ?
H00T C00W H00X 109.5 . . ?
H00W C00W H00X 109.5 . . ?
C00N C00X H00Y 119.5 . . ?
C00N C00X C011 121.02(17) . . ?
C011 C00X H00Y 119.5 . . ?
C010 C00Y H00Z 120.2 . . ?
C010 C00Y C011 119.50(17) . . ?
C011 C00Y H00Z 120.2 . . ?
C00R C00Z H00 109.5 . . ?
C00R C00Z H 109.5 . . ?
C00R C00Z HA 109.5 . . ?
H00 C00Z H 109.5 . . ?
H00 C00Z HA 109.5 . . ?
H C00Z HA 109.5 . . ?
C00V C010 H010 119.9 . . ?
C00Y C010 C00V 120.27(18) . . ?
C00Y C010 H010 119.9 . . ?
C00X C011 H011 119.9 . . ?
C00Y C011 C00X 120.22(17) . . ?
C00Y C011 H011 119.9 . . ?
C00R C012 H01A 109.5 . . ?
C00R C012 H01B 109.5 . . ?
C00R C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
O007 C013 H01D 109.5 . . ?
O007 C013 H01E 109.5 . . ?
O007 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 C009 C00A C008 174.28(11) . . . . ?
O001 C009 C00A C00J -6.2(2) . . . . ?
O001 C009 C00B C00G 3.8(2) . . . . ?
O001 C009 C00B C00H -175.14(12) . . . . ?
O001 C00E C00F C00Q 67.79(14) . . . . ?
O002 C008 C00A C009 -177.14(12) . . . . ?
O002 C008 C00A C00J 3.3(2) . . . . ?
O002 C008 C00C O004 -1.9(2) . . . . ?
O002 C008 C00C C00H 179.94(13) . . . . ?
O003 C00J C00M C00S 2.7(2) . . . . ?
O004 C00C C00H O007 -1.6(2) . . . . ?
O004 C00C C00H C00B -179.34(13) . . . . ?
C008 C00A C00J O003 2.9(2) . . . . ?
C008 C00A C00J C00M -176.74(12) . . . . ?
C008 C00C C00H O007 176.53(14) . . . . ?
C008 C00C C00H C00B -1.2(2) . . . . ?
C009 O001 C00E C00D -54.43(15) . . . . ?
C009 O001 C00E C00F -175.66(11) . . . . ?
C009 O001 C00E C00P 68.32(14) . . . . ?
C009 C00A C00J O003 -176.63(13) . . . . ?
C009 C00A C00J C00M 3.8(2) . . . . ?
C009 C00B C00G C00D 7.5(2) . . . . ?
C009 C00B C00H O007 -178.59(13) . . . . ?
C009 C00B C00H C00C -0.7(2) . . . . ?
C00A C008 C00C O004 178.29(13) . . . . ?
C00A C008 C00C C00H 0.1(2) . . . . ?
C00A C009 C00B C00G -177.32(13) . . . . ?
C00A C009 C00B C00H 3.7(2) . . . . ?
C00A C00J C00M C00S -177.69(13) . . . . ?
C00B C009 C00A C008 -4.6(2) . . . . ?
C00B C009 C00A C00J 174.87(13) . . . . ?
C00C C008 C00A C009 2.7(2) . . . . ?
C00C C008 C00A C00J -176.84(13) . . . . ?
C00D C00E C00F C00Q -48.27(16) . . . . ?
C00D C00L C00T C00O -175.66(13) . . . . ?
C00E O001 C009 C00A -157.57(12) . . . . ?
C00E O001 C009 C00B 21.33(18) . . . . ?
C00E C00D C00G C00B -40.68(16) . . . . ?
C00E C00D C00L C00T 172.68(13) . . . . ?
C00E C00F C00Q C00U 178.77(12) . . . . ?
C00F C00Q C00U C00R -94.4(2) . . . . ?
C00G C00B C00H O007 2.4(2) . . . . ?
C00G C00B C00H C00C -179.71(13) . . . . ?
C00G C00D C00E O001 63.20(14) . . . . ?
C00G C00D C00E C00F 177.65(11) . . . . ?
C00G C00D C00E C00P -55.93(14) . . . . ?
C00G C00D C00L C00T -62.60(17) . . . . ?
C00H C00B C00G C00D -173.49(13) . . . . ?
C00I C00O C00T C00L 0.7(2) . . . . ?
C00J C00M C00S C00N -167.68(13) . . . . ?
C00K C00I C00O C00T -175.90(15) . . . . ?
C00K C00I C00O C00W 2.4(3) . . . . ?
C00L C00D C00E O001 -170.76(11) . . . . ?
C00L C00D C00E C00F -56.31(16) . . . . ?
C00L C00D C00E C00P 70.11(15) . . . . ?
C00L C00D C00G C00B -167.40(12) . . . . ?
C00N C00V C010 C00Y 1.0(3) . . . . ?
C00N C00X C011 C00Y 0.4(3) . . . . ?
C00O C00I C00K O005 -4.3(3) . . . . ?
C00O C00I C00K O006 175.72(15) . . . . ?
C00P C00E C00F C00Q -177.01(12) . . . . ?
C00S C00N C00V C010 177.49(16) . . . . ?
C00S C00N C00X C011 -178.22(16) . . . . ?
C00V C00N C00S C00M -48.8(2) . . . . ?
C00V C00N C00X C011 1.0(3) . . . . ?
C00W C00O C00T C00L -177.80(15) . . . . ?
C00X C00N C00S C00M 130.38(16) . . . . ?
C00X C00N C00V C010 -1.7(3) . . . . ?
C00Z C00R C00U C00Q 0.8(3) . . . . ?
C010 C00Y C011 C00X -1.1(3) . . . . ?
C011 C00Y C010 C00V 0.3(3) . . . . ?
C012 C00R C00U C00Q -179.36(16) . . . . ?
C013 O007 C00H C00B -140.0(2) . . . . ?
C013 O007 C00H C00C 42.2(3) . . . . ?

_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 1.979
_oxdiff_exptl_absorpt_empirical_full_min 0.548
