# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_20190308_xss28_13
_database_code_depnum_ccdc_archive 'CCDC 1942955'
loop_
_audit_author_name
_audit_author_address
'xianggao Meng '
;College of Chemistry,Central China Normal University,Wuhan
China
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-12-24 downloaded from the CCDC.
;
_audit_creation_date             2019-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H42 O7, C H4 O'
_chemical_formula_sum            'C34 H46 O8'
_chemical_formula_weight         582.71
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.2692(2)
_cell_length_b                   13.7102(3)
_cell_length_c                   21.9470(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3089.98(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    64929
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.6460
_cell_measurement_theta_min      4.7440
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70394
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72659
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        65.498
_diffrn_reflns_theta_max         65.498
_diffrn_reflns_theta_min         3.801
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  43.00   0.50    0.50    --    0.00  38.00 -90.00  118
  2  ω    -22.00  34.00   0.50    0.50    --    0.00  57.00-180.00  112
  3  ω     41.00  87.00   0.50    0.50    --    0.00  57.00-180.00   92
  4  ω     54.00  89.00   0.50    0.50    --    0.00  38.00 -90.00   70
  5  ω     61.00  86.00   0.50    0.50    --    0.00  57.00 -60.00   50
  6  ω    -17.00  77.00   0.50    0.50    --    0.00  38.00   0.00  188
  7  ω    -13.00  49.00   0.50    0.50    --    0.00  57.00 -60.00  124
  8  ω    -29.00  30.00   0.50    0.50    --    0.00 -82.00-150.00  118
  9  ω    -18.00  31.00   0.50    0.50    --    0.00  19.00-180.00   98
 10  ω     44.00  81.00   0.50    0.50    --    0.00  19.00-180.00   74
 11  ω    -21.00  54.00   0.50    0.50    --    0.00  57.00  60.00  150
 12  ω     68.00 183.00   0.50    0.50    --   94.60  70.00 -76.04  230
 13  ω     74.00 100.00   0.50    0.50    --   94.60  54.00-147.03   52
 14  ω     70.00  96.00   0.50    0.50    --   94.60  65.00  74.76   52
 15  ω     70.00 148.00   0.50    0.50    --   94.60  63.00-139.60  156
 16  ω    109.00 183.00   0.50    0.50    --   94.60  72.00-160.31  148
 17  ω     76.00 109.00   0.50    0.50    --   94.60  47.00   8.61   66
 18  ω    149.00 178.00   0.50    0.50    --   94.60  59.00  41.22   58
 19  ω     66.00  92.00   0.50    0.50    --   94.60  75.00  24.91   52
 20  ω     67.00  92.00   0.50    0.50    --   94.60  72.00-160.31   50
 21  ω     72.00 102.00   0.50    0.50    --   94.60  57.00 176.51   60
 22  ω    127.00 153.00   0.50    0.50    --   94.60  75.00  24.91   52
 23  ω     67.00  94.00   0.50    0.50    --   94.60  73.00 169.63   54
 24  ω     72.00  98.00   0.50    0.50    --   94.60  55.00 174.59   52
 25  ω     66.00  92.00   0.50    0.50    --   94.60  75.00-124.87   52
 26  ω     67.00  92.00   0.50    0.50    --   94.60  72.00 119.04   50
 27  ω     66.00  92.00   0.50    0.50    --   94.60  74.00 -38.02   52
 28  ω     68.00  94.00   0.50    0.50    --   94.60  70.00-139.68   52
 29  ω     66.00 102.00   0.50    0.50    --   94.60  75.00-107.17   72
 30  ω     66.00  91.00   0.50    0.50    --   94.60  75.00 177.91   50
 31  ω     69.00  98.00   0.50    0.50    --   94.60  67.00 -47.47   58
 32  ω     74.00 100.00   0.50    0.50    --   94.60  49.00  63.78   52
 33  ω    131.00 178.00   0.50    0.50    --   94.60  56.00  73.49   94
 34  ω     21.00 126.00   0.50    0.50    --   94.60 -82.00  90.00  210
 35  ω    159.00 184.00   0.50    0.50    --   94.60  74.00 -65.14   50
 36  ω      6.00 126.00   0.50    0.50    --   94.60 -82.00 -90.00  240
 37  ω     66.00  91.00   0.50    0.50    --   94.60  74.00 -65.14   50
 38  ω      5.00 126.00   0.50    0.50    --   94.60 -82.00-180.00  242
 39  ω     40.00 126.00   0.50    0.50    --   94.60 -82.00   0.00  172
 40  ω     69.00  95.00   0.50    0.50    --   94.60  66.00   6.96   52
 41  ω    109.00 184.00   0.50    0.50    --   94.60  66.00   6.96  150
 42  ω     71.00 183.00   0.50    0.50    --   94.60  61.00 150.00  224
 43  ω     12.00 121.00   0.50    0.50    --   94.60 -77.00 -60.00  218
 44  ω    117.00 145.00   0.50    0.50    --   94.60  69.00 -26.63   56
 45  ω     27.00 124.00   0.50    0.50    --   94.60 -82.00 120.00  194
 46  ω     71.00 101.00   0.50    0.50    --   94.60  61.00  30.00   60
 47  ω     67.00 123.00   0.50    0.50    --   94.60  71.00 -87.08  112
 48  ω     69.00  95.00   0.50    0.50    --   94.60  68.00-130.46   52
 49  ω    149.00 183.00   0.50    0.50    --   94.60  68.00 130.91   68
 50  ω     71.00 104.00   0.50    0.50    --   94.60  61.00 120.00   66
 51  ω     71.00 107.00   0.50    0.50    --   94.60  61.00  90.00   72
 52  ω    116.00 142.00   0.50    0.50    --   94.60  61.00  90.00   52
 53  ω     71.00  97.00   0.50    0.50    --   94.60  61.00  60.00   52
 54  ω     75.00 169.00   0.50    0.50    --   94.60  45.00 -90.00  188
 55  ω     66.00  92.00   0.50    0.50    --   94.60  74.00  91.71   52
 56  ω    111.00 144.00   0.50    0.50    --   94.60  68.00 130.91   66
 57  ω     75.00 182.00   0.50    0.50    --   94.60  45.00 120.00  214
 58  ω     71.00 127.00   0.50    0.50    --   94.60  61.00-180.00  112
 59  ω    156.00 182.00   0.50    0.50    --   94.60  61.00-180.00   52
 60  ω     69.00  96.00   0.50    0.50    --   94.60  68.00 130.91   54
 61  ω     70.00 124.00   0.50    0.50    --   94.60  67.00 -40.11  108
 62  ω     68.00  94.00   0.50    0.50    --   94.60  69.00 -26.63   52
 63  ω     72.00 117.00   0.50    0.50    --   94.60  56.00  73.49   90
 64  ω     71.00 104.00   0.50    0.50    --   94.60  59.00  41.22   66
 65  ω     69.00 182.00   0.50    0.50    --   94.60  66.00  -3.46  226
;
_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      0.0119245000
_diffrn_orient_matrix_UB_12      0.0656529000
_diffrn_orient_matrix_UB_13      -0.0567038000
_diffrn_orient_matrix_UB_21      -0.0629585000
_diffrn_orient_matrix_UB_22      -0.0803802000
_diffrn_orient_matrix_UB_23      -0.0392103000
_diffrn_orient_matrix_UB_31      -0.1356436000
_diffrn_orient_matrix_UB_32      0.0430682000
_diffrn_orient_matrix_UB_33      0.0132105000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5288
_reflns_number_total             5318
_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 1.171.39.28b (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 2285 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(19)
_refine_ls_extinction_coef       0.00120(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.057
_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)+(0.0374P)²+0.8984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0708
_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:
 C7(H7), C18(H18), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B), C22(H22A,H22B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C23(H23)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C1S(H1SA,H1SB,H1SC)
2.e Idealised tetrahedral OH refined as rotating group:
 O7(H7A), O1W(H1W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.10381(18) 0.47504(13) 0.74012(8) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.16966(17) 0.57245(13) 0.72410(8) 0.0172(4) Uani 1 1 d . . . . .
C3 C 0.19175(18) 0.60271(13) 0.65712(8) 0.0169(4) Uani 1 1 d . . . . .
C4 C 0.18040(18) 0.51887(13) 0.61020(8) 0.0170(4) Uani 1 1 d . . . . .
C5 C 0.08666(18) 0.43472(13) 0.62605(8) 0.0175(4) Uani 1 1 d . . . . .
C6 C -0.05517(17) 0.47441(14) 0.62735(8) 0.0181(4) Uani 1 1 d . . . . .
H6A H -0.0719 0.5077 0.5891 0.022 Uiso 1 1 calc R . . . .
H6B H -0.1143 0.4193 0.6296 0.022 Uiso 1 1 calc R . . . .
C7 C -0.08756(18) 0.54452(13) 0.67973(8) 0.0177(4) Uani 1 1 d . . . . .
H7 H -0.1830 0.5460 0.6805 0.021 Uiso 1 1 calc R . . . .
C8 C -0.04976(18) 0.49637(14) 0.74137(8) 0.0182(4) Uani 1 1 d . . . . .
C9 C 0.12786(18) 0.40092(13) 0.68949(8) 0.0175(4) Uani 1 1 d . . . . .
C10 C 0.15326(18) 0.43332(13) 0.80204(8) 0.0192(4) Uani 1 1 d . . . . .
C11 C 0.29209(19) 0.44304(14) 0.82112(8) 0.0197(4) Uani 1 1 d . . . . .
C12 C 0.39394(19) 0.45595(14) 0.78016(9) 0.0221(4) Uani 1 1 d . . . . .
H12 H 0.3767 0.4592 0.7386 0.027 Uiso 1 1 calc R . . . .
C13 C 0.52090(19) 0.46395(16) 0.80083(9) 0.0258(4) Uani 1 1 d . . . . .
H13 H 0.5886 0.4716 0.7731 0.031 Uiso 1 1 calc R . . . .
C14 C 0.5473(2) 0.46058(16) 0.86271(10) 0.0275(4) Uani 1 1 d . . . . .
H14 H 0.6325 0.4671 0.8765 0.033 Uiso 1 1 calc R . . . .
C15 C 0.4465(2) 0.44739(16) 0.90402(9) 0.0277(4) Uani 1 1 d . . . . .
H15 H 0.4642 0.4448 0.9455 0.033 Uiso 1 1 calc R . . . .
C16 C 0.3196(2) 0.43808(14) 0.88348(9) 0.0230(4) Uani 1 1 d . . . . .
H16 H 0.2524 0.4285 0.9112 0.028 Uiso 1 1 calc R . . . .
C17 C 0.33761(17) 0.63367(13) 0.64999(8) 0.0185(4) Uani 1 1 d . . . . .
H17A H 0.3442 0.7015 0.6378 0.022 Uiso 1 1 calc R . . . .
H17B H 0.3845 0.6248 0.6880 0.022 Uiso 1 1 calc R . . . .
C18 C 0.39184(18) 0.56657(14) 0.60046(8) 0.0193(4) Uani 1 1 d . . . . .
H18 H 0.3786 0.5981 0.5609 0.023 Uiso 1 1 calc R . . . .
C19 C 0.53461(18) 0.53564(15) 0.60518(9) 0.0214(4) Uani 1 1 d . . . . .
C20 C 0.61631(19) 0.62862(16) 0.60674(9) 0.0253(4) Uani 1 1 d . . . . .
H20A H 0.5868 0.6725 0.5755 0.038 Uiso 1 1 calc GR . . . .
H20B H 0.7061 0.6126 0.5998 0.038 Uiso 1 1 calc GR . . . .
H20C H 0.6074 0.6593 0.6458 0.038 Uiso 1 1 calc GR . . . .
C21 C 0.5706(2) 0.47201(17) 0.55094(9) 0.0287(5) Uani 1 1 d . . . . .
H21A H 0.5200 0.4132 0.5519 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.6615 0.4560 0.5529 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.5531 0.5067 0.5139 0.043 Uiso 1 1 calc GR . . . .
C22 C 0.10035(19) 0.35248(14) 0.57851(9) 0.0210(4) Uani 1 1 d . . . . .
H22A H 0.0909 0.3804 0.5381 0.025 Uiso 1 1 calc R . . . .
H22B H 0.1874 0.3254 0.5814 0.025 Uiso 1 1 calc R . . . .
C23 C 0.0035(2) 0.27129(15) 0.58550(9) 0.0243(4) Uani 1 1 d . . . . .
H23 H 0.0128 0.2321 0.6198 0.029 Uiso 1 1 calc R . . . .
C24 C -0.0943(2) 0.24905(15) 0.54814(9) 0.0247(4) Uani 1 1 d . . . . .
C25 C -0.1254(2) 0.30347(16) 0.49043(10) 0.0321(5) Uani 1 1 d . . . . .
H25A H -0.0763 0.3631 0.4893 0.048 Uiso 1 1 calc GR . . . .
H25B H -0.2167 0.3182 0.4893 0.048 Uiso 1 1 calc GR . . . .
H25C H -0.1029 0.2639 0.4559 0.048 Uiso 1 1 calc GR . . . .
C26 C -0.1829(3) 0.16462(18) 0.56118(11) 0.0370(5) Uani 1 1 d . . . . .
H26A H -0.1563 0.1334 0.5983 0.055 Uiso 1 1 calc GR . . . .
H26B H -0.1784 0.1187 0.5282 0.055 Uiso 1 1 calc GR . . . .
H26C H -0.2707 0.1877 0.5653 0.055 Uiso 1 1 calc GR . . . .
C27 C -0.04829(18) 0.65295(13) 0.67075(9) 0.0182(4) Uani 1 1 d . . . . .
H27A H -0.0572 0.6845 0.7101 0.022 Uiso 1 1 calc R . . . .
H27B H -0.1132 0.6819 0.6442 0.022 Uiso 1 1 calc R . . . .
C28 C 0.08743(18) 0.68265(13) 0.64503(8) 0.0176(4) Uani 1 1 d . . . . .
H28 H 0.1148 0.7392 0.6692 0.021 Uiso 1 1 calc R . . . .
C29 C 0.09076(19) 0.71748(14) 0.57693(8) 0.0191(4) Uani 1 1 d . . . . .
C30 C 0.15834(19) 0.81643(14) 0.57096(9) 0.0231(4) Uani 1 1 d . . . . .
H30A H 0.1042 0.8662 0.5884 0.035 Uiso 1 1 calc GR . . . .
H30B H 0.1730 0.8306 0.5287 0.035 Uiso 1 1 calc GR . . . .
H30C H 0.2402 0.8146 0.5920 0.035 Uiso 1 1 calc GR . . . .
C31 C -0.04009(19) 0.72108(15) 0.54388(9) 0.0223(4) Uani 1 1 d . . . . .
H31A H -0.0796 0.6576 0.5447 0.034 Uiso 1 1 calc GR . . . .
H31B H -0.0267 0.7408 0.5024 0.034 Uiso 1 1 calc GR . . . .
H31C H -0.0963 0.7671 0.5638 0.034 Uiso 1 1 calc GR . . . .
C32 C -0.0875(2) 0.56242(15) 0.79509(9) 0.0227(4) Uani 1 1 d . . . . .
H32A H -0.0781 0.5270 0.8325 0.034 Uiso 1 1 calc GR . . . .
H32B H -0.1763 0.5830 0.7905 0.034 Uiso 1 1 calc GR . . . .
H32C H -0.0317 0.6186 0.7957 0.034 Uiso 1 1 calc GR . . . .
C33 C -0.12791(19) 0.40046(14) 0.74677(9) 0.0222(4) Uani 1 1 d . . . . .
H33A H -0.0830 0.3494 0.7254 0.033 Uiso 1 1 calc GR . . . .
H33B H -0.2128 0.4093 0.7293 0.033 Uiso 1 1 calc GR . . . .
H33C H -0.1365 0.3830 0.7889 0.033 Uiso 1 1 calc GR . . . .
O1 O 0.19772(13) 0.62894(9) 0.76425(6) 0.0205(3) Uani 1 1 d . . . . .
O2 O 0.17813(13) 0.32258(10) 0.69967(6) 0.0230(3) Uani 1 1 d . . . . .
O3 O 0.07698(14) 0.39137(11) 0.83540(6) 0.0262(3) Uani 1 1 d . . . . .
O4 O 0.13232(13) 0.55423(9) 0.55316(6) 0.0190(3) Uani 1 1 d . . . . .
O5 O 0.17772(13) 0.65451(9) 0.54341(6) 0.0191(3) Uani 1 1 d . . . . .
O6 O 0.30764(12) 0.48159(9) 0.60372(6) 0.0192(3) Uani 1 1 d . . . . .
O7 O 0.56037(13) 0.48545(10) 0.66082(6) 0.0245(3) Uani 1 1 d . . . . .
H7A H 0.5288 0.4306 0.6592 0.037 Uiso 1 1 calc GR . . . .
C1S C 0.5186(4) 0.2331(2) 0.69505(17) 0.0721(10) Uani 1 1 d . . . . .
H1SA H 0.5001 0.1680 0.6814 0.108 Uiso 1 1 calc GR . . . .
H1SB H 0.4895 0.2406 0.7364 0.108 Uiso 1 1 calc GR . . . .
H1SC H 0.6106 0.2447 0.6930 0.108 Uiso 1 1 calc GR . . . .
O1W O 0.45443(17) 0.29917(13) 0.65827(8) 0.0401(4) Uani 1 1 d . . . . .
H1W H 0.3761 0.2969 0.6653 0.060 Uiso 1 1 calc GR . . . .


_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
C1 C2 1.538(3) . ?
C1 C8 1.604(2) . ?
C1 C9 1.526(3) . ?
C1 C10 1.559(2) . ?
C2 C3 1.544(2) . ?
C2 O1 1.208(2) . ?
C3 C4 1.548(2) . ?
C3 C17 1.565(2) . ?
C3 C28 1.555(2) . ?
C4 C5 1.542(3) . ?
C4 O4 1.430(2) . ?
C4 O6 1.410(2) . ?
C5 C6 1.555(2) . ?
C5 C9 1.527(3) . ?
C5 C22 1.543(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.535(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.555(2) . ?
C7 C27 1.553(2) . ?
C8 C32 1.536(3) . ?
C8 C33 1.545(3) . ?
C9 O2 1.212(2) . ?
C10 C11 1.492(3) . ?
C10 O3 1.217(2) . ?
C11 C12 1.391(3) . ?
C11 C16 1.399(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.529(3) . ?
C18 H18 0.9800 . ?
C18 C19 1.530(3) . ?
C18 O6 1.453(2) . ?
C19 C20 1.527(3) . ?
C19 C21 1.521(3) . ?
C19 O7 1.426(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.501(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.331(3) . ?
C24 C25 1.504(3) . ?
C24 C26 1.500(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.558(3) . ?
C28 H28 0.9800 . ?
C28 C29 1.569(2) . ?
C29 C30 1.529(3) . ?
C29 C31 1.528(3) . ?
C29 O5 1.444(2) . ?
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 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O4 O5 1.4675(17) . ?
O7 H7A 0.8200 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C1S O1W 1.380(3) . ?
O1W H1W 0.8200 . ?

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 C1 C8 106.14(14) . . ?
C2 C1 C10 112.00(15) . . ?
C9 C1 C2 109.93(14) . . ?
C9 C1 C8 107.04(15) . . ?
C9 C1 C10 109.73(14) . . ?
C10 C1 C8 111.84(14) . . ?
C1 C2 C3 121.03(15) . . ?
O1 C2 C1 119.67(16) . . ?
O1 C2 C3 119.15(16) . . ?
C2 C3 C4 115.02(15) . . ?
C2 C3 C17 107.98(14) . . ?
C2 C3 C28 104.51(14) . . ?
C4 C3 C17 101.95(14) . . ?
C4 C3 C28 110.97(14) . . ?
C28 C3 C17 116.82(15) . . ?
C5 C4 C3 116.91(15) . . ?
O4 C4 C3 110.90(14) . . ?
O4 C4 C5 103.62(14) . . ?
O6 C4 C3 105.46(14) . . ?
O6 C4 C5 109.26(14) . . ?
O6 C4 O4 110.75(14) . . ?
C4 C5 C6 109.08(14) . . ?
C4 C5 C22 109.72(15) . . ?
C9 C5 C4 105.05(14) . . ?
C9 C5 C6 110.42(15) . . ?
C9 C5 C22 111.69(15) . . ?
C22 C5 C6 110.71(15) . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 C5 115.84(15) . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
C6 C7 H7 104.0 . . ?
C6 C7 C8 109.38(14) . . ?
C6 C7 C27 116.62(15) . . ?
C8 C7 H7 104.0 . . ?
C27 C7 H7 104.0 . . ?
C27 C7 C8 116.88(15) . . ?
C7 C8 C1 107.94(14) . . ?
C32 C8 C1 111.63(15) . . ?
C32 C8 C7 110.76(15) . . ?
C32 C8 C33 108.16(15) . . ?
C33 C8 C1 110.91(15) . . ?
C33 C8 C7 107.36(15) . . ?
C1 C9 C5 114.64(15) . . ?
O2 C9 C1 121.65(16) . . ?
O2 C9 C5 123.69(17) . . ?
C11 C10 C1 121.54(16) . . ?
O3 C10 C1 119.22(17) . . ?
O3 C10 C11 119.24(17) . . ?
C12 C11 C10 123.27(17) . . ?
C12 C11 C16 119.12(18) . . ?
C16 C11 C10 117.61(17) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.43(18) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.19(19) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.88(19) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.10(18) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.27(18) . . ?
C15 C16 H16 119.9 . . ?
C3 C17 H17A 110.8 . . ?
C3 C17 H17B 110.8 . . ?
H17A C17 H17B 108.8 . . ?
C18 C17 C3 104.86(14) . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
C17 C18 H18 108.4 . . ?
C17 C18 C19 117.88(16) . . ?
C19 C18 H18 108.4 . . ?
O6 C18 C17 103.34(14) . . ?
O6 C18 H18 108.4 . . ?
O6 C18 C19 110.17(15) . . ?
C20 C19 C18 107.27(16) . . ?
C21 C19 C18 109.82(16) . . ?
C21 C19 C20 111.27(16) . . ?
O7 C19 C18 111.68(15) . . ?
O7 C19 C20 106.36(15) . . ?
O7 C19 C21 110.37(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C22 H22A 108.7 . . ?
C5 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 C5 114.37(16) . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C22 C23 H23 116.3 . . ?
C24 C23 C22 127.35(19) . . ?
C24 C23 H23 116.3 . . ?
C23 C24 C25 124.39(19) . . ?
C23 C24 C26 121.11(19) . . ?
C26 C24 C25 114.50(18) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C27 H27A 106.9 . . ?
C7 C27 H27B 106.9 . . ?
C7 C27 C28 121.91(15) . . ?
H27A C27 H27B 106.7 . . ?
C28 C27 H27A 106.9 . . ?
C28 C27 H27B 106.9 . . ?
C3 C28 C27 111.72(14) . . ?
C3 C28 H28 105.5 . . ?
C3 C28 C29 111.22(15) . . ?
C27 C28 H28 105.5 . . ?
C27 C28 C29 116.37(15) . . ?
C29 C28 H28 105.5 . . ?
C30 C29 C28 111.18(15) . . ?
C31 C29 C28 116.28(15) . . ?
C31 C29 C30 109.26(16) . . ?
O5 C29 C28 108.47(14) . . ?
O5 C29 C30 101.89(14) . . ?
O5 C29 C31 108.76(15) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C32 H32A 109.5 . . ?
C8 C32 H32B 109.5 . . ?
C8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C8 C33 H33A 109.5 . . ?
C8 C33 H33B 109.5 . . ?
C8 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 O4 O5 109.60(12) . . ?
C29 O5 O4 106.82(12) . . ?
C4 O6 C18 105.41(13) . . ?
C19 O7 H7A 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1W C1S H1SA 109.5 . . ?
O1W C1S H1SB 109.5 . . ?
O1W C1S H1SC 109.5 . . ?
C1S O1W H1W 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
C1 C2 C3 C4 -16.6(2) . . . . ?
C1 C2 C3 C17 -129.67(16) . . . . ?
C1 C2 C3 C28 105.30(18) . . . . ?
C1 C10 C11 C12 -23.8(3) . . . . ?
C1 C10 C11 C16 156.70(17) . . . . ?
C2 C1 C8 C7 53.51(18) . . . . ?
C2 C1 C8 C32 -68.44(18) . . . . ?
C2 C1 C8 C33 170.86(14) . . . . ?
C2 C1 C9 C5 -54.8(2) . . . . ?
C2 C1 C9 O2 123.82(18) . . . . ?
C2 C1 C10 C11 -37.2(2) . . . . ?
C2 C1 C10 O3 143.25(17) . . . . ?
C2 C3 C4 C5 30.2(2) . . . . ?
C2 C3 C4 O4 148.62(15) . . . . ?
C2 C3 C4 O6 -91.44(17) . . . . ?
C2 C3 C17 C18 122.17(15) . . . . ?
C2 C3 C28 C27 -44.70(19) . . . . ?
C2 C3 C28 C29 -176.57(14) . . . . ?
C3 C4 C5 C6 65.50(19) . . . . ?
C3 C4 C5 C9 -52.88(19) . . . . ?
C3 C4 C5 C22 -173.08(15) . . . . ?
C3 C4 O4 O5 32.48(18) . . . . ?
C3 C4 O6 C18 -43.09(17) . . . . ?
C3 C17 C18 C19 -146.89(16) . . . . ?
C3 C17 C18 O6 -25.13(17) . . . . ?
C3 C28 C29 C30 -103.06(17) . . . . ?
C3 C28 C29 C31 131.09(17) . . . . ?
C3 C28 C29 O5 8.2(2) . . . . ?
C4 C3 C17 C18 0.63(17) . . . . ?
C4 C3 C28 C27 79.85(18) . . . . ?
C4 C3 C28 C29 -52.02(19) . . . . ?
C4 C5 C6 C7 -68.86(19) . . . . ?
C4 C5 C9 C1 67.12(19) . . . . ?
C4 C5 C9 O2 -111.50(19) . . . . ?
C4 C5 C22 C23 -173.76(16) . . . . ?
C4 O4 O5 C29 -81.91(16) . . . . ?
C5 C4 O4 O5 158.70(12) . . . . ?
C5 C4 O6 C18 -169.53(14) . . . . ?
C5 C6 C7 C8 -53.0(2) . . . . ?
C5 C6 C7 C27 82.4(2) . . . . ?
C5 C22 C23 C24 111.5(2) . . . . ?
C6 C5 C9 C1 -50.4(2) . . . . ?
C6 C5 C9 O2 131.03(18) . . . . ?
C6 C5 C22 C23 -53.3(2) . . . . ?
C6 C7 C8 C1 60.48(18) . . . . ?
C6 C7 C8 C32 -177.03(15) . . . . ?
C6 C7 C8 C33 -59.13(18) . . . . ?
C6 C7 C27 C28 -44.8(2) . . . . ?
C7 C27 C28 C3 -25.3(2) . . . . ?
C7 C27 C28 C29 103.9(2) . . . . ?
C8 C1 C2 C3 -87.80(19) . . . . ?
C8 C1 C2 O1 87.77(19) . . . . ?
C8 C1 C9 C5 60.03(19) . . . . ?
C8 C1 C9 O2 -121.33(18) . . . . ?
C8 C1 C10 C11 -156.19(16) . . . . ?
C8 C1 C10 O3 24.2(2) . . . . ?
C8 C7 C27 C28 87.3(2) . . . . ?
C9 C1 C2 C3 27.6(2) . . . . ?
C9 C1 C2 O1 -156.80(17) . . . . ?
C9 C1 C8 C7 -63.87(17) . . . . ?
C9 C1 C8 C32 174.18(15) . . . . ?
C9 C1 C8 C33 53.48(19) . . . . ?
C9 C1 C10 C11 85.2(2) . . . . ?
C9 C1 C10 O3 -94.4(2) . . . . ?
C9 C5 C6 C7 46.1(2) . . . . ?
C9 C5 C22 C23 70.2(2) . . . . ?
C10 C1 C2 C3 149.88(16) . . . . ?
C10 C1 C2 O1 -34.5(2) . . . . ?
C10 C1 C8 C7 175.92(14) . . . . ?
C10 C1 C8 C32 54.0(2) . . . . ?
C10 C1 C8 C33 -66.72(19) . . . . ?
C10 C1 C9 C5 -178.42(14) . . . . ?
C10 C1 C9 O2 0.2(2) . . . . ?
C10 C11 C12 C13 -179.65(19) . . . . ?
C10 C11 C16 C15 -179.48(19) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C11 C16 C15 1.0(3) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 C11 -0.7(3) . . . . ?
C16 C11 C12 C13 -0.1(3) . . . . ?
C17 C3 C4 C5 146.71(15) . . . . ?
C17 C3 C4 O4 -94.84(16) . . . . ?
C17 C3 C4 O6 25.10(17) . . . . ?
C17 C3 C28 C27 -163.91(15) . . . . ?
C17 C3 C28 C29 64.2(2) . . . . ?
C17 C18 C19 C20 -57.2(2) . . . . ?
C17 C18 C19 C21 -178.27(17) . . . . ?
C17 C18 C19 O7 58.9(2) . . . . ?
C17 C18 O6 C4 42.78(17) . . . . ?
C19 C18 O6 C4 169.59(14) . . . . ?
C22 C5 C6 C7 170.32(15) . . . . ?
C22 C5 C9 C1 -174.01(15) . . . . ?
C22 C5 C9 O2 7.4(2) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C22 C23 C24 C26 179.5(2) . . . . ?
C27 C7 C8 C1 -74.81(19) . . . . ?
C27 C7 C8 C32 47.7(2) . . . . ?
C27 C7 C8 C33 165.57(15) . . . . ?
C27 C28 C29 C30 127.48(17) . . . . ?
C27 C28 C29 C31 1.6(2) . . . . ?
C27 C28 C29 O5 -121.27(16) . . . . ?
C28 C3 C4 C5 -88.20(18) . . . . ?
C28 C3 C4 O4 30.3(2) . . . . ?
C28 C3 C4 O6 150.20(14) . . . . ?
C28 C3 C17 C18 -120.49(16) . . . . ?
C28 C29 O5 O4 54.87(17) . . . . ?
C30 C29 O5 O4 172.23(13) . . . . ?
C31 C29 O5 O4 -72.47(16) . . . . ?
O1 C2 C3 C4 167.78(16) . . . . ?
O1 C2 C3 C17 54.7(2) . . . . ?
O1 C2 C3 C28 -70.3(2) . . . . ?
O3 C10 C11 C12 155.81(19) . . . . ?
O3 C10 C11 C16 -23.7(3) . . . . ?
O4 C4 C5 C6 -56.81(17) . . . . ?
O4 C4 C5 C9 -175.19(14) . . . . ?
O4 C4 C5 C22 64.61(18) . . . . ?
O4 C4 O6 C18 76.94(16) . . . . ?
O6 C4 C5 C6 -174.90(14) . . . . ?
O6 C4 C5 C9 66.71(17) . . . . ?
O6 C4 C5 C22 -53.48(19) . . . . ?
O6 C4 O4 O5 -84.25(16) . . . . ?
O6 C18 C19 C20 -175.41(14) . . . . ?
O6 C18 C19 C21 63.54(19) . . . . ?
O6 C18 C19 O7 -59.2(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 1.328
_oxdiff_exptl_absorpt_empirical_full_min 0.763
####################################################################### 
# 
# 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_20190627_XSS29-25-2
_database_code_depnum_ccdc_archive 'CCDC 1942956'
loop_
_audit_author_name
_audit_author_address
'xianggao Meng ' 'College of Chemistry,Central China Normal University,Wuhan'
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-12-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H42 O6'
_chemical_formula_weight         534.66

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.30640(10)
_cell_length_b                   14.21430(10)
_cell_length_c                   11.31110(10)
_cell_angle_alpha                90
_cell_angle_beta                 116.466(2)
_cell_angle_gamma                90
_cell_volume                     1483.39(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10590
_cell_measurement_theta_min      4.3790
_cell_measurement_theta_max      73.5500

_exptl_crystal_description       PLATE
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16610
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.366
_diffrn_reflns_theta_max         73.967
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_point_group_measured_fraction_full 0.860
_reflns_number_total             5023
_reflns_number_gt                4893
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_max     0.670
_reflns_Friedel_fraction_full    0.708

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1830 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         5023
_refine_ls_number_parameters     362
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_restrained_S_all      0.814
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.10964(14) 0.38323(11) 0.99403(13) 0.0282(3) Uani 1 1 d . . . . .
H1 H 1.060(3) 0.3816(13) 0.908(3) 0.042 Uiso 1 1 calc R U . . .
O2 O 0.83877(12) 0.48394(9) 0.84227(11) 0.0169(3) Uani 1 1 d . . . . .
O3 O 0.84997(12) 0.33944(9) 0.75489(11) 0.0173(2) Uani 1 1 d . . . . .
O4 O 0.56721(13) 0.46641(10) 0.94707(11) 0.0232(3) Uani 1 1 d . . . . .
O5 O 0.42644(13) 0.51906(10) 0.51232(11) 0.0212(3) Uani 1 1 d . . . . .
O6 O 0.22898(13) 0.52705(11) 0.68726(14) 0.0281(3) Uani 1 1 d . . . . .
C1 C 0.6821(3) 0.55173(16) 0.22237(18) 0.0329(5) Uani 1 1 d . . . . .
H1A H 0.734116 0.509537 0.192608 0.049 Uiso 1 1 calc R U . . .
H1B H 0.687934 0.614487 0.193745 0.049 Uiso 1 1 calc R U . . .
H1C H 0.582363 0.532739 0.186089 0.049 Uiso 1 1 calc R U . . .
C2 C 0.7476(2) 0.54928(13) 0.37057(17) 0.0223(4) Uani 1 1 d . . . . .
C3 C 0.66860(18) 0.52521(13) 0.43189(16) 0.0200(3) Uani 1 1 d . . . . .
H3 H 0.571614 0.511106 0.378823 0.024 Uiso 1 1 calc R U . . .
C4 C 0.72072(17) 0.51853(13) 0.57894(15) 0.0174(3) Uani 1 1 d . . . . .
H4A H 0.700926 0.577857 0.610097 0.021 Uiso 1 1 calc R U . . .
H4B H 0.825001 0.509866 0.620606 0.021 Uiso 1 1 calc R U . . .
C5 C 0.65154(17) 0.43783(12) 0.62496(15) 0.0156(3) Uani 1 1 d . . . . .
C6 C 0.50406(17) 0.47324(12) 0.60898(15) 0.0156(3) Uani 1 1 d . . . . .
C7 C 0.44957(17) 0.45160(13) 0.71192(15) 0.0170(3) Uani 1 1 d . . . . .
C8 C 0.35648(18) 0.53571(14) 0.71619(16) 0.0202(3) Uani 1 1 d . . . . .
C9 C 0.4283(2) 0.62983(13) 0.75946(16) 0.0196(3) Uani 1 1 d . . . . .
C10 C 0.57460(19) 0.64733(14) 0.79386(17) 0.0220(4) Uani 1 1 d . . . . .
H10 H 0.632341 0.599229 0.787506 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6341(2) 0.73544(14) 0.83720(18) 0.0248(4) Uani 1 1 d . . . . .
H11 H 0.731480 0.746128 0.860117 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5485(2) 0.80808(14) 0.84653(18) 0.0272(4) Uani 1 1 d . . . . .
H12 H 0.588475 0.867224 0.875865 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3437(2) 0.70364(15) 0.76893(18) 0.0250(4) Uani 1 1 d . . . . .
H13 H 0.246285 0.693300 0.746088 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4028(2) 0.79186(15) 0.8118(2) 0.0297(4) Uani 1 1 d . . . . .
H14 H 0.345202 0.840305 0.817436 0.036 Uiso 1 1 calc R U . . .
C15 C 0.9058(2) 0.57526(16) 0.4389(2) 0.0290(4) Uani 1 1 d . . . . .
H15A H 0.959898 0.533266 0.411165 0.044 Uiso 1 1 calc R U . . .
H15B H 0.940398 0.570385 0.532784 0.044 Uiso 1 1 calc R U . . .
H15C H 0.917964 0.638667 0.416385 0.044 Uiso 1 1 calc R U . . .
C16 C 0.63438(17) 0.34196(12) 0.55222(15) 0.0169(3) Uani 1 1 d . . . . .
H16 H 0.612811 0.355368 0.460314 0.020 Uiso 1 1 calc R U . . .
C17 C 0.51115(18) 0.27945(13) 0.55145(16) 0.0186(3) Uani 1 1 d . . . . .
H17A H 0.531773 0.215389 0.535526 0.022 Uiso 1 1 calc R U . . .
H17B H 0.422749 0.298054 0.475447 0.022 Uiso 1 1 calc R U . . .
C18 C 0.47664(18) 0.27659(12) 0.67215(16) 0.0178(3) Uani 1 1 d . . . . .
H18 H 0.426860 0.216479 0.664266 0.021 Uiso 1 1 calc R U . . .
C19 C 0.61269(18) 0.27173(12) 0.80739(16) 0.0184(3) Uani 1 1 d . . . . .
H19A H 0.584688 0.247907 0.873071 0.022 Uiso 1 1 calc R U . . .
H19B H 0.681176 0.227624 0.801126 0.022 Uiso 1 1 calc R U . . .
C20 C 0.68761(17) 0.36723(12) 0.85358(15) 0.0165(3) Uani 1 1 d . . . . .
C21 C 0.82035(18) 0.36990(13) 0.98861(15) 0.0187(3) Uani 1 1 d . . . . .
H21A H 0.883049 0.316207 1.000462 0.022 Uiso 1 1 calc R U . . .
H21B H 0.792049 0.371185 1.059699 0.022 Uiso 1 1 calc R U . . .
C22 C 0.89456(18) 0.46190(13) 0.98243(15) 0.0188(3) Uani 1 1 d . . . . .
H22 H 0.864367 0.511654 1.024854 0.023 Uiso 1 1 calc R U . . .
C23 C 1.06079(19) 0.45986(14) 1.04521(17) 0.0233(4) Uani 1 1 d . . . . .
C24 C 1.1189(2) 0.55242(18) 1.0190(2) 0.0345(5) Uani 1 1 d . . . . .
H24A H 1.082838 0.561267 0.925550 0.052 Uiso 1 1 calc R U . . .
H24B H 1.222920 0.550517 1.059704 0.052 Uiso 1 1 calc R U . . .
H24C H 1.087544 0.603599 1.055383 0.052 Uiso 1 1 calc R U . . .
C25 C 1.1203(2) 0.44186(16) 1.19318(18) 0.0301(4) Uani 1 1 d . . . . .
H25A H 1.084520 0.382701 1.207339 0.045 Uiso 1 1 calc R U . . .
H25B H 1.089607 0.491367 1.232729 0.045 Uiso 1 1 calc R U . . .
H25C H 1.224280 0.440195 1.232584 0.045 Uiso 1 1 calc R U . . .
C26 C 0.75492(17) 0.40765(12) 0.76691(15) 0.0151(3) Uani 1 1 d . . . . .
C27 C 0.79004(18) 0.29969(12) 0.62205(15) 0.0171(3) Uani 1 1 d . . . . .
C28 C 0.80029(19) 0.19252(13) 0.63452(17) 0.0213(3) Uani 1 1 d . . . . .
H28A H 0.765321 0.164975 0.548270 0.032 Uiso 1 1 calc R U . . .
H28B H 0.742523 0.170789 0.676161 0.032 Uiso 1 1 calc R U . . .
H28C H 0.899458 0.174513 0.686967 0.032 Uiso 1 1 calc R U . . .
C29 C 0.88652(19) 0.32976(14) 0.55823(17) 0.0214(3) Uani 1 1 d . . . . .
H29A H 0.854356 0.299398 0.474041 0.032 Uiso 1 1 calc R U . . .
H29B H 0.984964 0.312038 0.614296 0.032 Uiso 1 1 calc R U . . .
H29C H 0.880876 0.396757 0.546225 0.032 Uiso 1 1 calc R U . . .
C30 C 0.57142(18) 0.43456(12) 0.84918(15) 0.0169(3) Uani 1 1 d . . . . .
C31 C 0.36734(17) 0.35303(12) 0.67206(15) 0.0181(3) Uani 1 1 d . . . . .
C32 C 0.31244(19) 0.32527(14) 0.77425(16) 0.0227(4) Uani 1 1 d . . . . .
H32A H 0.249976 0.373777 0.778729 0.034 Uiso 1 1 calc R U . . .
H32B H 0.393620 0.317619 0.859428 0.034 Uiso 1 1 calc R U . . .
H32C H 0.259682 0.267186 0.747973 0.034 Uiso 1 1 calc R U . . .
C33 C 0.23330(18) 0.35775(14) 0.53617(16) 0.0209(4) Uani 1 1 d . . . . .
H33A H 0.259719 0.386537 0.473212 0.031 Uiso 1 1 calc R U . . .
H33B H 0.158886 0.394382 0.543382 0.031 Uiso 1 1 calc R U . . .
H33C H 0.197926 0.295279 0.507420 0.031 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 C23 1.426(2) . ?
O1 H1 0.87(3) . ?
O2 C26 1.4116(19) . ?
O2 C22 1.4594(18) . ?
O3 C26 1.4272(19) . ?
O3 C27 1.4598(19) . ?
O4 C30 1.215(2) . ?
O5 C6 1.217(2) . ?
O6 C8 1.211(2) . ?
C1 C2 1.503(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.328(3) . ?
C2 C15 1.507(3) . ?
C3 C4 1.506(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.558(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.534(2) . ?
C5 C26 1.540(2) . ?
C5 C16 1.561(2) . ?
C6 C7 1.532(2) . ?
C7 C30 1.519(2) . ?
C7 C8 1.547(2) . ?
C7 C31 1.595(2) . ?
C8 C9 1.502(3) . ?
C9 C13 1.399(3) . ?
C9 C10 1.401(3) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9300 . ?
C12 C14 1.391(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.547(2) . ?
C16 C27 1.559(2) . ?
C16 H16 0.9800 . ?
C17 C18 1.557(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.549(2) . ?
C18 C31 1.565(2) . ?
C18 H18 0.9800 . ?
C19 C20 1.534(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C30 1.516(2) . ?
C20 C21 1.531(2) . ?
C20 C26 1.542(2) . ?
C21 C22 1.532(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.535(2) . ?
C22 H22 0.9800 . ?
C23 C25 1.526(2) . ?
C23 C24 1.528(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 C29 1.527(2) . ?
C27 C28 1.529(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 C33 1.544(2) . ?
C31 C32 1.547(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
C23 O1 H1 109.5 . . ?
C26 O2 C22 109.26(13) . . ?
C26 O3 C27 111.56(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 120.90(18) . . ?
C3 C2 C15 124.77(16) . . ?
C1 C2 C15 114.33(17) . . ?
C2 C3 C4 126.38(16) . . ?
C2 C3 H3 116.8 . . ?
C4 C3 H3 116.8 . . ?
C3 C4 C5 115.11(14) . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 C26 113.77(12) . . ?
C6 C5 C4 107.23(13) . . ?
C26 C5 C4 110.27(13) . . ?
C6 C5 C16 110.55(13) . . ?
C26 C5 C16 99.77(13) . . ?
C4 C5 C16 115.35(13) . . ?
O5 C6 C7 118.26(14) . . ?
O5 C6 C5 120.12(14) . . ?
C7 C6 C5 121.62(13) . . ?
C30 C7 C6 113.11(13) . . ?
C30 C7 C8 109.45(13) . . ?
C6 C7 C8 108.12(14) . . ?
C30 C7 C31 103.99(13) . . ?
C6 C7 C31 106.86(13) . . ?
C8 C7 C31 115.40(13) . . ?
O6 C8 C9 119.79(17) . . ?
O6 C8 C7 121.77(17) . . ?
C9 C8 C7 118.44(14) . . ?
C13 C9 C10 118.43(18) . . ?
C13 C9 C8 117.37(16) . . ?
C10 C9 C8 124.18(16) . . ?
C11 C10 C9 120.74(17) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.09(18) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C14 C12 C11 119.76(18) . . ?
C14 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C9 120.94(18) . . ?
C14 C13 H13 119.5 . . ?
C9 C13 H13 119.5 . . ?
C13 C14 C12 120.04(18) . . ?
C13 C14 H14 120.0 . . ?
C12 C14 H14 120.0 . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C27 116.01(14) . . ?
C17 C16 C5 113.85(13) . . ?
C27 C16 C5 102.72(13) . . ?
C17 C16 H16 108.0 . . ?
C27 C16 H16 108.0 . . ?
C5 C16 H16 108.0 . . ?
C16 C17 C18 121.19(13) . . ?
C16 C17 H17A 107.0 . . ?
C18 C17 H17A 107.0 . . ?
C16 C17 H17B 107.0 . . ?
C18 C17 H17B 107.0 . . ?
H17A C17 H17B 106.8 . . ?
C19 C18 C17 114.02(13) . . ?
C19 C18 C31 111.48(13) . . ?
C17 C18 C31 115.27(14) . . ?
C19 C18 H18 104.9 . . ?
C17 C18 H18 104.9 . . ?
C31 C18 H18 104.9 . . ?
C20 C19 C18 113.18(13) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
C30 C20 C21 111.01(14) . . ?
C30 C20 C19 106.08(13) . . ?
C21 C20 C19 116.88(14) . . ?
C30 C20 C26 108.45(13) . . ?
C21 C20 C26 99.78(12) . . ?
C19 C20 C26 114.46(13) . . ?
C20 C21 C22 102.59(13) . . ?
C20 C21 H21A 111.2 . . ?
C22 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
C22 C21 H21B 111.2 . . ?
H21A C21 H21B 109.2 . . ?
O2 C22 C21 105.65(12) . . ?
O2 C22 C23 108.95(13) . . ?
C21 C22 C23 116.09(15) . . ?
O2 C22 H22 108.6 . . ?
C21 C22 H22 108.6 . . ?
C23 C22 H22 108.6 . . ?
O1 C23 C25 105.96(16) . . ?
O1 C23 C24 109.81(16) . . ?
C25 C23 C24 110.87(16) . . ?
O1 C23 C22 110.47(14) . . ?
C25 C23 C22 109.32(14) . . ?
C24 C23 C22 110.32(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 O3 108.54(12) . . ?
O2 C26 C5 111.62(13) . . ?
O3 C26 C5 105.98(12) . . ?
O2 C26 C20 103.30(12) . . ?
O3 C26 C20 109.25(13) . . ?
C5 C26 C20 117.92(13) . . ?
O3 C27 C29 108.20(13) . . ?
O3 C27 C28 108.09(13) . . ?
C29 C27 C28 106.84(14) . . ?
O3 C27 C16 103.90(12) . . ?
C29 C27 C16 113.11(14) . . ?
C28 C27 C16 116.36(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 C20 123.63(15) . . ?
O4 C30 C7 121.53(15) . . ?
C20 C30 C7 114.53(13) . . ?
C33 C31 C32 106.97(13) . . ?
C33 C31 C18 110.82(13) . . ?
C32 C31 C18 108.97(14) . . ?
C33 C31 C7 111.73(13) . . ?
C32 C31 C7 109.76(13) . . ?
C18 C31 C7 108.55(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
C1 C2 C3 C4 179.07(18) . . . . ?
C15 C2 C3 C4 -0.5(3) . . . . ?
C2 C3 C4 C5 -144.14(19) . . . . ?
C3 C4 C5 C6 -81.79(16) . . . . ?
C3 C4 C5 C26 153.85(14) . . . . ?
C3 C4 C5 C16 41.82(19) . . . . ?
C26 C5 C6 O5 162.75(15) . . . . ?
C4 C5 C6 O5 40.55(19) . . . . ?
C16 C5 C6 O5 -85.96(19) . . . . ?
C26 C5 C6 C7 -17.9(2) . . . . ?
C4 C5 C6 C7 -140.07(15) . . . . ?
C16 C5 C6 C7 93.42(17) . . . . ?
O5 C6 C7 C30 -154.45(15) . . . . ?
C5 C6 C7 C30 26.2(2) . . . . ?
O5 C6 C7 C8 -33.1(2) . . . . ?
C5 C6 C7 C8 147.53(14) . . . . ?
O5 C6 C7 C31 91.72(18) . . . . ?
C5 C6 C7 C31 -87.67(17) . . . . ?
C30 C7 C8 O6 -118.94(18) . . . . ?
C6 C7 C8 O6 117.45(18) . . . . ?
C31 C7 C8 O6 -2.1(2) . . . . ?
C30 C7 C8 C9 60.17(19) . . . . ?
C6 C7 C8 C9 -63.44(17) . . . . ?
C31 C7 C8 C9 177.01(13) . . . . ?
O6 C8 C9 C13 2.3(2) . . . . ?
C7 C8 C9 C13 -176.84(14) . . . . ?
O6 C8 C9 C10 -179.43(18) . . . . ?
C7 C8 C9 C10 1.4(2) . . . . ?
C13 C9 C10 C11 0.5(3) . . . . ?
C8 C9 C10 C11 -177.76(16) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 C14 -0.2(3) . . . . ?
C10 C9 C13 C14 -0.3(3) . . . . ?
C8 C9 C13 C14 178.09(17) . . . . ?
C9 C13 C14 C12 -0.1(3) . . . . ?
C11 C12 C14 C13 0.4(3) . . . . ?
C6 C5 C16 C17 -32.50(18) . . . . ?
C26 C5 C16 C17 87.59(15) . . . . ?
C4 C5 C16 C17 -154.34(14) . . . . ?
C6 C5 C16 C27 -158.75(12) . . . . ?
C26 C5 C16 C27 -38.66(15) . . . . ?
C4 C5 C16 C27 79.40(16) . . . . ?
C27 C16 C17 C18 82.8(2) . . . . ?
C5 C16 C17 C18 -36.1(2) . . . . ?
C16 C17 C18 C19 -43.1(2) . . . . ?
C16 C17 C18 C31 87.71(18) . . . . ?
C17 C18 C19 C20 78.89(18) . . . . ?
C31 C18 C19 C20 -53.78(18) . . . . ?
C18 C19 C20 C30 53.64(17) . . . . ?
C18 C19 C20 C21 178.01(14) . . . . ?
C18 C19 C20 C26 -65.90(18) . . . . ?
C30 C20 C21 C22 -76.34(16) . . . . ?
C19 C20 C21 C22 161.83(14) . . . . ?
C26 C20 C21 C22 37.88(15) . . . . ?
C26 O2 C22 C21 -7.73(16) . . . . ?
C26 O2 C22 C23 117.66(15) . . . . ?
C20 C21 C22 O2 -20.26(16) . . . . ?
C20 C21 C22 C23 -141.10(14) . . . . ?
O2 C22 C23 O1 -66.66(18) . . . . ?
C21 C22 C23 O1 52.40(19) . . . . ?
O2 C22 C23 C25 177.11(15) . . . . ?
C21 C22 C23 C25 -63.8(2) . . . . ?
O2 C22 C23 C24 54.94(19) . . . . ?
C21 C22 C23 C24 174.01(15) . . . . ?
C22 O2 C26 O3 -83.45(14) . . . . ?
C22 O2 C26 C5 160.12(13) . . . . ?
C22 O2 C26 C20 32.44(15) . . . . ?
C27 O3 C26 O2 -139.08(13) . . . . ?
C27 O3 C26 C5 -19.07(17) . . . . ?
C27 O3 C26 C20 108.95(14) . . . . ?
C6 C5 C26 O2 -88.55(17) . . . . ?
C4 C5 C26 O2 31.96(17) . . . . ?
C16 C5 C26 O2 153.75(12) . . . . ?
C6 C5 C26 O3 153.47(13) . . . . ?
C4 C5 C26 O3 -86.02(15) . . . . ?
C16 C5 C26 O3 35.76(15) . . . . ?
C6 C5 C26 C20 30.8(2) . . . . ?
C4 C5 C26 C20 151.31(14) . . . . ?
C16 C5 C26 C20 -86.91(16) . . . . ?
C30 C20 C26 O2 72.62(15) . . . . ?
C21 C20 C26 O2 -43.56(15) . . . . ?
C19 C20 C26 O2 -169.18(12) . . . . ?
C30 C20 C26 O3 -172.01(12) . . . . ?
C21 C20 C26 O3 71.82(15) . . . . ?
C19 C20 C26 O3 -53.81(17) . . . . ?
C30 C20 C26 C5 -51.01(18) . . . . ?
C21 C20 C26 C5 -167.18(14) . . . . ?
C19 C20 C26 C5 67.19(19) . . . . ?
C26 O3 C27 C29 113.99(14) . . . . ?
C26 O3 C27 C28 -130.66(14) . . . . ?
C26 O3 C27 C16 -6.47(17) . . . . ?
C17 C16 C27 O3 -96.08(15) . . . . ?
C5 C16 C27 O3 28.77(16) . . . . ?
C17 C16 C27 C29 146.83(14) . . . . ?
C5 C16 C27 C29 -88.32(15) . . . . ?
C17 C16 C27 C28 22.6(2) . . . . ?
C5 C16 C27 C28 147.42(14) . . . . ?
C21 C20 C30 O4 -18.2(2) . . . . ?
C19 C20 C30 O4 109.71(18) . . . . ?
C26 C20 C30 O4 -126.89(17) . . . . ?
C21 C20 C30 C7 168.07(14) . . . . ?
C19 C20 C30 C7 -63.99(17) . . . . ?
C26 C20 C30 C7 59.40(18) . . . . ?
C6 C7 C30 O4 138.43(17) . . . . ?
C8 C7 C30 O4 17.8(2) . . . . ?
C31 C7 C30 O4 -106.02(18) . . . . ?
C6 C7 C30 C20 -47.7(2) . . . . ?
C8 C7 C30 C20 -168.34(14) . . . . ?
C31 C7 C30 C20 67.83(17) . . . . ?
C19 C18 C31 C33 179.34(13) . . . . ?
C17 C18 C31 C33 47.31(19) . . . . ?
C19 C18 C31 C32 -63.20(17) . . . . ?
C17 C18 C31 C32 164.76(14) . . . . ?
C19 C18 C31 C7 56.30(17) . . . . ?
C17 C18 C31 C7 -75.74(16) . . . . ?
C30 C7 C31 C33 177.16(14) . . . . ?
C6 C7 C31 C33 -62.95(16) . . . . ?
C8 C7 C31 C33 57.29(18) . . . . ?
C30 C7 C31 C32 58.67(16) . . . . ?
C6 C7 C31 C32 178.55(14) . . . . ?
C8 C7 C31 C32 -61.21(17) . . . . ?
C30 C7 C31 C18 -60.34(15) . . . . ?
C6 C7 C31 C18 59.54(16) . . . . ?
C8 C7 C31 C18 179.78(12) . . . . ?

_refine_diff_density_max         0.178
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.038

