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

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

data_20230914b_auto
_database_code_depnum_ccdc_archive 'CCDC 2382908'
loop_
_audit_author_name
_audit_author_address
'Jing-dong Zhang'
;Beijing Normal University
China
;
_audit_update_record             
;
2024-09-18 deposited with the CCDC.	2025-06-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT097_20230914b_auto      
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.82 eA-3  
RESPONSE:  This crystal is not good.
;
# end Validation Reply Form

_audit_creation_date             2023-09-14
_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         'C46 H56 O17'
_chemical_formula_sum            'C46 H56 O17'
_chemical_formula_weight         880.90
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.0048(2)
_cell_length_b                   9.98913(19)
_cell_length_c                   20.5935(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.8007(19)
_cell_angle_gamma                90
_cell_volume                     2230.76(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10340
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.5230
_cell_measurement_theta_min      4.0630
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
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    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16000
_diffrn_reflns_point_group_measured_fraction_full 0.766
_diffrn_reflns_point_group_measured_fraction_max 0.722
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.378
_diffrn_reflns_theta_min         4.077
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   0.00   0.50    0.05    --  -46.80  24.00 166.00   50
  2  ω    -40.00  25.00   0.50    0.05    --  -46.80  37.00 -60.00  130
  3  ω     37.00 113.00   0.50    0.05    --  104.75-125.00 -30.00  152
  4  ω     39.00  72.00   0.50    0.05    --  104.75 -61.00-150.00   66
  5  ω     37.00  73.00   0.50    0.05    --  104.75 -61.00 -30.00   72
  6  ω     38.00  69.00   0.50    0.05    --  104.75 -61.00   0.00   62
  7  ω     32.00  57.00   0.50    0.05    --  104.75 -61.00  30.00   50
  8  ω    -27.00  23.00   0.50    0.05    --   46.80 -19.00-150.00  100
  9  ω    -22.00   3.00   0.50    0.05    --   46.80 -24.00   2.00   50
 10  ω     48.00  73.00   0.50    0.05    --  104.75 -61.00  60.00   50
 11  ω     42.00  67.00   0.50    0.05    --  104.75 -61.00  90.00   50
 12  ω     43.00  96.00   0.50    0.05    --  104.75 -77.00 150.00  106
 13  ω     91.00 176.00   0.50    0.05    --  104.75  15.00 120.00  170
 14  ω     98.00 124.00   0.50    0.05    --  104.75  24.00 166.00   52
 15  ω     35.00 104.00   0.50    0.05    --   46.80  24.00 166.00  138
 16  ω    -68.00 -30.00   0.50    0.05    -- -102.00  61.00   0.00   76
 17  ω    -69.00 -33.00   0.50    0.05    -- -102.00  61.00 -30.00   72
 18  ω    -76.00 -31.00   0.50    0.05    -- -102.00  77.00 -90.00   90
 19  ω    -67.00 -29.00   0.50    0.05    -- -102.00  61.00-120.00   76
 20  ω   -121.00 -51.00   0.50    0.05    --  -46.80 -24.00   2.00  140
 21  ω   -174.00 -98.00   0.50    0.05    -- -102.00 -24.00   2.00  152
 22  ω   -162.00-136.00   0.50    0.05    -- -102.00 -61.00 -90.00   52
 23  ω   -135.00 -85.00   0.50    0.05    -- -102.00 -61.00 -90.00  100
 24  ω   -116.00 -91.00   0.50    0.05    --  -46.80-125.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1410706000
_diffrn_orient_matrix_UB_12      -0.0045226000
_diffrn_orient_matrix_UB_13      -0.0042203000
_diffrn_orient_matrix_UB_21      0.0168463000
_diffrn_orient_matrix_UB_22      -0.0492608000
_diffrn_orient_matrix_UB_23      0.0718783000
_diffrn_orient_matrix_UB_31      0.0013096000
_diffrn_orient_matrix_UB_32      0.1460628000
_diffrn_orient_matrix_UB_33      0.0240616000
_diffrn_oxdiff_digest_frames     
;
01f1099eeb649a1a11f5740e03969b0bae00050858b
;
_diffrn_oxdiff_digest_hkl        
;
01522bfceef1bbe158f8ffa6b2eafa8bae3c8b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.415
_reflns_Friedel_fraction_full    0.502
_reflns_Friedel_fraction_max     0.450
_reflns_number_gt                6036
_reflns_number_total             6750
_reflns_odcompleteness_completeness 99.95
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1619 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(11)
_refine_ls_extinction_coef       0.0010(3)
_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   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         6750
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.084
_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)+(0.0869P)²+0.5831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1408
_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
2. Restrained distances
 C29-C28 = C30-C29 = C28-C27
 1.38 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B), C9(H9A,H9B), C19(H19A,H19B), C25(H25A,H25B),
 C32(H32A,H32B), C39(H39A,H39B)
4.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
4.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.8486(3) 0.2680(5) 0.20572(17) 0.0329(8) Uani 1 1 d . . . . .
C2 C 0.7900(3) 0.3994(4) 0.17544(16) 0.0262(7) Uani 1 1 d . . . . .
C3 C 0.8657(3) 0.4645(4) 0.12859(16) 0.0267(7) Uani 1 1 d . . . . .
H3A H 0.9428 0.5015 0.1540 0.032 Uiso 1 1 calc R . . . .
H3B H 0.8880 0.3965 0.0977 0.032 Uiso 1 1 calc R . . . .
C4 C 0.7919(3) 0.5756(4) 0.09020(16) 0.0258(7) Uani 1 1 d . . . . .
H4 H 0.7775 0.6488 0.1211 0.031 Uiso 1 1 calc R . . . .
C5 C 0.6696(3) 0.5242(4) 0.05488(16) 0.0237(7) Uani 1 1 d . . . . .
H5 H 0.6203 0.5985 0.0308 0.028 Uiso 1 1 calc R . . . .
C6 C 0.5999(3) 0.4611(4) 0.10496(15) 0.0231(7) Uani 1 1 d . . . . .
H6 H 0.5777 0.5315 0.1354 0.028 Uiso 1 1 calc R . . . .
C7 C 0.4834(3) 0.3899(4) 0.07098(15) 0.0243(7) Uani 1 1 d . . . . .
H7 H 0.5075 0.3175 0.0421 0.029 Uiso 1 1 calc R . . . .
C8 C 0.4042(3) 0.3297(4) 0.11654(17) 0.0276(7) Uani 1 1 d . . . . .
H8A H 0.3307 0.2876 0.0900 0.033 Uiso 1 1 calc R . . . .
H8B H 0.4514 0.2589 0.1435 0.033 Uiso 1 1 calc R . . . .
C9 C 1.0174(6) 0.1162(7) 0.2110(3) 0.0701(17) Uani 1 1 d . . . . .
H9A H 0.9615 0.0386 0.2005 0.084 Uiso 1 1 calc R . . . .
H9B H 1.0444 0.1200 0.2593 0.084 Uiso 1 1 calc R . . . .
C10 C 1.1246(6) 0.1036(9) 0.1775(4) 0.088(2) Uani 1 1 d . . . . .
H10A H 1.0974 0.1099 0.1298 0.131 Uiso 1 1 calc GR . . . .
H10B H 1.1644 0.0168 0.1883 0.131 Uiso 1 1 calc GR . . . .
H10C H 1.1833 0.1756 0.1921 0.131 Uiso 1 1 calc GR . . . .
C11 C 0.9408(3) 0.7267(5) 0.0619(2) 0.0383(9) Uani 1 1 d . . . . .
C12 C 1.0031(4) 0.7709(6) 0.0058(2) 0.0526(13) Uani 1 1 d . . . . .
H12A H 1.0540 0.6976 -0.0064 0.079 Uiso 1 1 calc GR . . . .
H12B H 1.0553 0.8488 0.0195 0.079 Uiso 1 1 calc GR . . . .
H12C H 0.9404 0.7949 -0.0322 0.079 Uiso 1 1 calc GR . . . .
C13 C 0.6466(3) 0.4388(4) -0.05544(16) 0.0289(8) Uani 1 1 d . . . . .
C14 C 0.6730(4) 0.3183(5) -0.09490(19) 0.0421(10) Uani 1 1 d . . . . .
H14A H 0.7617 0.3133 -0.0957 0.063 Uiso 1 1 calc GR . . . .
H14B H 0.6279 0.3262 -0.1401 0.063 Uiso 1 1 calc GR . . . .
H14C H 0.6466 0.2370 -0.0746 0.063 Uiso 1 1 calc GR . . . .
C15 C 0.3536(3) 0.4480(4) -0.02965(16) 0.0276(8) Uani 1 1 d . . . . .
C16 C 0.2797(4) 0.5585(5) -0.06585(19) 0.0373(9) Uani 1 1 d . . . . .
H16A H 0.2627 0.6268 -0.0344 0.056 Uiso 1 1 calc GR . . . .
H16B H 0.2017 0.5225 -0.0895 0.056 Uiso 1 1 calc GR . . . .
H16C H 0.3262 0.5987 -0.0975 0.056 Uiso 1 1 calc GR . . . .
C17 C 0.2518(3) 0.4834(4) 0.14150(17) 0.0313(8) Uani 1 1 d . . . . .
C18 C 0.2200(4) 0.5702(5) 0.19497(19) 0.0365(9) Uani 1 1 d . . . . .
H18A H 0.1776 0.5167 0.2242 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.1658 0.6428 0.1756 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.2956 0.6081 0.2203 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.7168(4) 0.4604(4) 0.27703(17) 0.0319(8) Uani 1 1 d . . . . .
H19A H 0.7711 0.4092 0.3115 0.038 Uiso 1 1 calc R . . . .
H19B H 0.6435 0.4052 0.2602 0.038 Uiso 1 1 calc R . . . .
C20 C 0.6786(3) 0.5899(4) 0.30447(16) 0.0304(8) Uani 1 1 d . . . . .
H20 H 0.7462 0.6568 0.3045 0.036 Uiso 1 1 calc R . . . .
C21 C 0.6522(3) 0.5760(4) 0.37488(16) 0.0301(8) Uani 1 1 d . . . . .
H21 H 0.5961 0.4984 0.3780 0.036 Uiso 1 1 calc R . . . .
C22 C 0.5949(3) 0.7052(4) 0.39557(16) 0.0292(8) Uani 1 1 d . . . . .
H22 H 0.6574 0.7786 0.3989 0.035 Uiso 1 1 calc R . . . .
C23 C 0.4837(3) 0.7437(4) 0.34455(17) 0.0308(8) Uani 1 1 d . . . . .
H23 H 0.4207 0.6707 0.3413 0.037 Uiso 1 1 calc R . . . .
C24 C 0.5257(3) 0.7601(4) 0.27813(17) 0.0322(8) Uani 1 1 d . . . . .
H24 H 0.4531 0.7862 0.2444 0.039 Uiso 1 1 calc R . . . .
C25 C 0.7680(4) 0.4624(5) 0.46885(19) 0.0403(9) Uani 1 1 d . . . . .
H25A H 0.7658 0.3692 0.4524 0.048 Uiso 1 1 calc R . . . .
H25B H 0.6943 0.4775 0.4896 0.048 Uiso 1 1 calc R . . . .
C26 C 0.8837(4) 0.4854(5) 0.51850(18) 0.0429(10) Uani 1 1 d . . . . .
C27 C 0.9751(4) 0.3917(7) 0.5300(3) 0.0630(16) Uani 1 1 d D . . . .
H27 H 0.9687 0.3106 0.5056 0.076 Uiso 1 1 calc R . . . .
C28 C 1.0793(5) 0.4170(8) 0.5787(3) 0.0817(19) Uani 1 1 d D U . . .
H28 H 1.1429 0.3519 0.5873 0.098 Uiso 1 1 calc R . . . .
C29 C 1.0900(6) 0.5327(9) 0.6134(3) 0.085(2) Uani 1 1 d D U . . .
H29 H 1.1615 0.5492 0.6454 0.102 Uiso 1 1 calc R . . . .
C30 C 0.9983(7) 0.6254(9) 0.6025(3) 0.087(2) Uani 1 1 d D U . . .
H30 H 1.0052 0.7060 0.6275 0.104 Uiso 1 1 calc R . . . .
C31 C 0.8950(6) 0.6026(7) 0.5552(2) 0.0632(15) Uani 1 1 d . . . . .
H31 H 0.8313 0.6678 0.5478 0.076 Uiso 1 1 calc R . . . .
C32 C 0.5830(4) 0.7984(4) 0.50082(17) 0.0341(9) Uani 1 1 d . . . . .
H32A H 0.5277 0.8719 0.4821 0.041 Uiso 1 1 calc R . . . .
H32B H 0.6693 0.8291 0.5037 0.041 Uiso 1 1 calc R . . . .
C33 C 0.5584(4) 0.7630(4) 0.56843(17) 0.0320(8) Uani 1 1 d . . . . .
C34 C 0.6260(5) 0.8259(6) 0.6236(2) 0.0498(12) Uani 1 1 d . . . . .
H34 H 0.6892 0.8878 0.6185 0.060 Uiso 1 1 calc R . . . .
C35 C 0.6004(5) 0.7977(6) 0.6861(2) 0.0590(14) Uani 1 1 d . . . . .
H35 H 0.6453 0.8415 0.7236 0.071 Uiso 1 1 calc R . . . .
C36 C 0.5103(5) 0.7066(6) 0.6936(2) 0.0535(13) Uani 1 1 d . . . . .
H36 H 0.4941 0.6871 0.7365 0.064 Uiso 1 1 calc R . . . .
C37 C 0.4434(4) 0.6433(5) 0.6399(2) 0.0465(11) Uani 1 1 d . . . . .
H37 H 0.3811 0.5804 0.6454 0.056 Uiso 1 1 calc R . . . .
C38 C 0.4683(4) 0.6730(5) 0.57709(19) 0.0393(9) Uani 1 1 d . . . . .
H38 H 0.4219 0.6300 0.5397 0.047 Uiso 1 1 calc R . . . .
C39 C 0.3111(4) 0.8916(5) 0.3376(2) 0.0428(10) Uani 1 1 d . . . . .
H39A H 0.3089 0.9042 0.2897 0.051 Uiso 1 1 calc R . . . .
H39B H 0.2865 0.9774 0.3556 0.051 Uiso 1 1 calc R . . . .
C40 C 0.2174(4) 0.7867(5) 0.3471(2) 0.0412(10) Uani 1 1 d . . . . .
C41 C 0.2332(4) 0.7077(6) 0.4028(2) 0.0476(11) Uani 1 1 d . . . . .
H41 H 0.3041 0.7194 0.4358 0.057 Uiso 1 1 calc R . . . .
C42 C 0.1463(5) 0.6112(6) 0.4109(3) 0.0646(15) Uani 1 1 d . . . . .
H42 H 0.1586 0.5562 0.4491 0.078 Uiso 1 1 calc R . . . .
C43 C 0.0419(5) 0.5951(7) 0.3636(4) 0.0723(19) Uani 1 1 d . . . . .
H43 H -0.0171 0.5285 0.3691 0.087 Uiso 1 1 calc R . . . .
C44 C 0.0235(4) 0.6763(7) 0.3081(3) 0.0646(16) Uani 1 1 d . . . . .
H44 H -0.0488 0.6665 0.2760 0.077 Uiso 1 1 calc R . . . .
C45 C 0.1116(4) 0.7722(6) 0.2997(2) 0.0499(12) Uani 1 1 d . . . . .
H45 H 0.0995 0.8277 0.2616 0.060 Uiso 1 1 calc R . . . .
C46 C 0.6487(4) 0.8945(5) 0.2212(2) 0.0469(11) Uani 1 1 d . . . . .
H46A H 0.5760 0.9246 0.1903 0.070 Uiso 1 1 calc GR . . . .
H46B H 0.6835 0.8151 0.2033 0.070 Uiso 1 1 calc GR . . . .
H46C H 0.7105 0.9661 0.2275 0.070 Uiso 1 1 calc GR . . . .
O1 O 0.9548(3) 0.2397(4) 0.18722(18) 0.0621(10) Uani 1 1 d . . . . .
O2 O 0.7991(3) 0.1915(4) 0.23662(17) 0.0512(8) Uani 1 1 d . . . . .
O3 O 0.6718(2) 0.3579(3) 0.14241(10) 0.0251(5) Uani 1 1 d . . . . .
O4 O 0.3649(2) 0.4290(3) 0.15963(11) 0.0282(6) Uani 1 1 d . . . . .
O5 O 0.1854(2) 0.4621(3) 0.08966(13) 0.0419(7) Uani 1 1 d . . . . .
O6 O 0.4138(2) 0.4904(3) 0.02987(11) 0.0254(5) Uani 1 1 d . . . . .
O7 O 0.3617(3) 0.3369(3) -0.05003(12) 0.0382(6) Uani 1 1 d . . . . .
O8 O 0.6921(2) 0.4193(3) 0.00911(10) 0.0260(5) Uani 1 1 d . . . . .
O9 O 0.5918(3) 0.5363(3) -0.07780(12) 0.0355(6) Uani 1 1 d . . . . .
O10 O 0.8583(2) 0.6284(3) 0.04133(12) 0.0327(6) Uani 1 1 d . . . . .
O11 O 0.9615(3) 0.7704(3) 0.11665(15) 0.0439(7) Uani 1 1 d . . . . .
O12 O 0.7819(2) 0.4952(3) 0.22417(11) 0.0293(6) Uani 1 1 d . . . . .
O13 O 0.5710(2) 0.6353(3) 0.25985(11) 0.0312(6) Uani 1 1 d . . . . .
O14 O 0.6137(2) 0.8621(3) 0.28299(12) 0.0343(6) Uani 1 1 d . . . . .
O15 O 0.4339(2) 0.8625(3) 0.36739(13) 0.0358(6) Uani 1 1 d . . . . .
O16 O 0.5623(2) 0.6831(3) 0.45934(11) 0.0320(6) Uani 1 1 d . . . . .
O17 O 0.7685(2) 0.5543(3) 0.41547(11) 0.0331(6) Uani 1 1 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
C1 C2 1.547(6) . ?
C1 O1 1.320(5) . ?
C1 O2 1.185(5) . ?
C2 C3 1.523(5) . ?
C2 O3 1.423(4) . ?
C2 O12 1.401(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(5) . ?
C4 H4 1.0000 . ?
C4 C5 1.507(5) . ?
C4 O10 1.441(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.522(4) . ?
C5 O8 1.459(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.528(5) . ?
C6 O3 1.441(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.510(5) . ?
C7 O6 1.446(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.445(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.469(8) . ?
C9 O1 1.457(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.507(6) . ?
C11 O10 1.355(5) . ?
C11 O11 1.194(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.508(6) . ?
C13 O8 1.353(4) . ?
C13 O9 1.196(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.493(6) . ?
C15 O6 1.358(4) . ?
C15 O7 1.196(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.489(5) . ?
C17 O4 1.351(4) . ?
C17 O5 1.205(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.500(6) . ?
C19 O12 1.444(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.533(4) . ?
C20 O13 1.442(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.529(6) . ?
C21 O17 1.421(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.520(5) . ?
C22 O16 1.436(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.526(5) . ?
C23 O15 1.420(5) . ?
C24 H24 1.0000 . ?
C24 O13 1.417(5) . ?
C24 O14 1.398(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.508(6) . ?
C25 O17 1.433(5) . ?
C26 C27 1.365(7) . ?
C26 C31 1.388(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.413(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.353(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.359(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(8) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.505(5) . ?
C32 O16 1.429(5) . ?
C33 C34 1.396(6) . ?
C33 C38 1.374(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(6) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.506(7) . ?
C39 O15 1.416(5) . ?
C40 C41 1.379(7) . ?
C40 C45 1.394(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(8) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 O14 1.428(5) . ?

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
O1 C1 C2 113.2(3) . . ?
O2 C1 C2 124.4(3) . . ?
O2 C1 O1 121.9(4) . . ?
C3 C2 C1 112.5(3) . . ?
O3 C2 C1 103.3(3) . . ?
O3 C2 C3 112.0(3) . . ?
O12 C2 C1 111.4(3) . . ?
O12 C2 C3 105.7(3) . . ?
O12 C2 O3 112.2(3) . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 109.9(3) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C3 C4 H4 109.4 . . ?
C5 C4 C3 110.9(3) . . ?
C5 C4 H4 109.4 . . ?
O10 C4 C3 110.0(3) . . ?
O10 C4 H4 109.4 . . ?
O10 C4 C5 107.8(3) . . ?
C4 C5 H5 110.5 . . ?
C4 C5 C6 109.0(3) . . ?
C6 C5 H5 110.5 . . ?
O8 C5 C4 108.7(3) . . ?
O8 C5 H5 110.5 . . ?
O8 C5 C6 107.5(3) . . ?
C5 C6 H6 109.8 . . ?
C5 C6 C7 111.3(3) . . ?
C7 C6 H6 109.8 . . ?
O3 C6 C5 111.4(3) . . ?
O3 C6 H6 109.8 . . ?
O3 C6 C7 104.7(3) . . ?
C6 C7 H7 108.8 . . ?
C8 C7 C6 115.4(3) . . ?
C8 C7 H7 108.8 . . ?
O6 C7 C6 105.3(3) . . ?
O6 C7 H7 108.8 . . ?
O6 C7 C8 109.6(3) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O4 C8 C7 111.9(3) . . ?
O4 C8 H8A 109.2 . . ?
O4 C8 H8B 109.2 . . ?
H9A C9 H9B 108.6 . . ?
C10 C9 H9A 110.4 . . ?
C10 C9 H9B 110.4 . . ?
O1 C9 H9A 110.4 . . ?
O1 C9 H9B 110.4 . . ?
O1 C9 C10 106.6(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O10 C11 C12 109.9(4) . . ?
O11 C11 C12 125.3(4) . . ?
O11 C11 O10 124.8(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O8 C13 C14 109.9(3) . . ?
O9 C13 C14 125.0(3) . . ?
O9 C13 O8 125.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O6 C15 C16 111.2(3) . . ?
O7 C15 C16 125.3(3) . . ?
O7 C15 O6 123.5(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 110.6(3) . . ?
O5 C17 C18 125.0(4) . . ?
O5 C17 O4 124.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 108.6 . . ?
C20 C19 H19A 110.4 . . ?
C20 C19 H19B 110.4 . . ?
O12 C19 H19A 110.4 . . ?
O12 C19 H19B 110.4 . . ?
O12 C19 C20 106.5(3) . . ?
C19 C20 H20 108.7 . . ?
C19 C20 C21 112.9(3) . . ?
C21 C20 H20 108.7 . . ?
O13 C20 C19 106.4(3) . . ?
O13 C20 H20 108.7 . . ?
O13 C20 C21 111.4(3) . . ?
C20 C21 H21 110.4 . . ?
C22 C21 C20 109.9(3) . . ?
C22 C21 H21 110.4 . . ?
O17 C21 C20 105.9(3) . . ?
O17 C21 H21 110.4 . . ?
O17 C21 C22 109.8(3) . . ?
C21 C22 H22 109.0 . . ?
C23 C22 C21 110.0(3) . . ?
C23 C22 H22 109.0 . . ?
O16 C22 C21 107.7(3) . . ?
O16 C22 H22 109.0 . . ?
O16 C22 C23 112.0(3) . . ?
C22 C23 H23 109.3 . . ?
C22 C23 C24 108.4(3) . . ?
C24 C23 H23 109.3 . . ?
O15 C23 C22 107.0(3) . . ?
O15 C23 H23 109.3 . . ?
O15 C23 C24 113.6(3) . . ?
C23 C24 H24 108.7 . . ?
O13 C24 C23 108.5(3) . . ?
O13 C24 H24 108.7 . . ?
O14 C24 C23 109.0(3) . . ?
O14 C24 H24 108.7 . . ?
O14 C24 O13 113.0(3) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
O17 C25 H25A 110.1 . . ?
O17 C25 H25B 110.1 . . ?
O17 C25 C26 108.0(3) . . ?
C27 C26 C25 121.7(5) . . ?
C27 C26 C31 119.3(5) . . ?
C31 C26 C25 119.0(4) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(6) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(6) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(6) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(7) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.6(6) . . ?
C30 C31 H31 119.7 . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
O16 C32 H32A 109.8 . . ?
O16 C32 H32B 109.8 . . ?
O16 C32 C33 109.2(3) . . ?
C34 C33 C32 119.5(4) . . ?
C38 C33 C32 121.4(4) . . ?
C38 C33 C34 119.0(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.0(5) . . ?
C38 C37 H37 120.5 . . ?
C33 C38 C37 121.2(4) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
O15 C39 H39A 108.5 . . ?
O15 C39 H39B 108.5 . . ?
O15 C39 C40 115.2(4) . . ?
C41 C40 C39 120.9(4) . . ?
C41 C40 C45 119.7(5) . . ?
C45 C40 C39 119.3(4) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(5) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(6) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(5) . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 119.9(5) . . ?
C40 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O14 C46 H46A 109.5 . . ?
O14 C46 H46B 109.5 . . ?
O14 C46 H46C 109.5 . . ?
C1 O1 C9 118.4(4) . . ?
C2 O3 C6 114.9(3) . . ?
C17 O4 C8 117.7(3) . . ?
C15 O6 C7 116.1(3) . . ?
C13 O8 C5 117.1(3) . . ?
C11 O10 C4 116.1(3) . . ?
C2 O12 C19 118.4(3) . . ?
C24 O13 C20 113.3(3) . . ?
C24 O14 C46 112.9(3) . . ?
C39 O15 C23 114.9(3) . . ?
C32 O16 C22 112.5(3) . . ?
C21 O17 C25 115.3(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
C1 C2 C3 C4 168.5(3) . . . . ?
C1 C2 O3 C6 -175.4(2) . . . . ?
C1 C2 O12 C19 -56.3(4) . . . . ?
C2 C1 O1 C9 -178.2(4) . . . . ?
C2 C3 C4 C5 -55.2(4) . . . . ?
C2 C3 C4 O10 -174.3(3) . . . . ?
C3 C2 O3 C6 -54.1(4) . . . . ?
C3 C2 O12 C19 -178.7(3) . . . . ?
C3 C4 C5 C6 56.6(4) . . . . ?
C3 C4 C5 O8 -60.3(3) . . . . ?
C3 C4 O10 C11 -86.4(4) . . . . ?
C4 C5 C6 C7 -172.0(3) . . . . ?
C4 C5 C6 O3 -55.6(4) . . . . ?
C4 C5 O8 C13 -120.7(3) . . . . ?
C5 C4 O10 C11 152.6(3) . . . . ?
C5 C6 C7 C8 -177.0(3) . . . . ?
C5 C6 C7 O6 -56.0(3) . . . . ?
C5 C6 O3 C2 55.8(3) . . . . ?
C6 C5 O8 C13 121.5(3) . . . . ?
C6 C7 C8 O4 57.9(4) . . . . ?
C6 C7 O6 C15 142.2(3) . . . . ?
C7 C6 O3 C2 176.1(2) . . . . ?
C7 C8 O4 C17 96.8(4) . . . . ?
C8 C7 O6 C15 -93.0(3) . . . . ?
C10 C9 O1 C1 174.1(5) . . . . ?
C12 C11 O10 C4 179.7(3) . . . . ?
C14 C13 O8 C5 -177.3(3) . . . . ?
C16 C15 O6 C7 176.9(3) . . . . ?
C18 C17 O4 C8 172.9(3) . . . . ?
C19 C20 C21 C22 -171.2(3) . . . . ?
C19 C20 C21 O17 70.3(4) . . . . ?
C19 C20 O13 C24 -178.1(3) . . . . ?
C20 C19 O12 C2 -157.7(3) . . . . ?
C20 C21 C22 C23 52.8(4) . . . . ?
C20 C21 C22 O16 175.1(3) . . . . ?
C20 C21 O17 C25 -142.9(3) . . . . ?
C21 C20 O13 C24 58.5(4) . . . . ?
C21 C22 C23 C24 -58.2(4) . . . . ?
C21 C22 C23 O15 178.9(3) . . . . ?
C21 C22 O16 C32 142.6(3) . . . . ?
C22 C21 O17 C25 98.6(4) . . . . ?
C22 C23 C24 O13 62.4(4) . . . . ?
C22 C23 C24 O14 -61.0(4) . . . . ?
C22 C23 O15 C39 -162.0(3) . . . . ?
C23 C22 O16 C32 -96.3(4) . . . . ?
C23 C24 O13 C20 -63.5(4) . . . . ?
C23 C24 O14 C46 -173.6(4) . . . . ?
C24 C23 O15 C39 78.5(4) . . . . ?
C25 C26 C27 C28 -177.8(4) . . . . ?
C25 C26 C31 C30 178.2(5) . . . . ?
C26 C25 O17 C21 -161.4(3) . . . . ?
C26 C27 C28 C29 -0.6(8) . . . . ?
C27 C26 C31 C30 0.7(8) . . . . ?
C27 C28 C29 C30 1.4(10) . . . . ?
C28 C29 C30 C31 -1.1(10) . . . . ?
C29 C30 C31 C26 0.1(10) . . . . ?
C31 C26 C27 C28 -0.4(7) . . . . ?
C32 C33 C34 C35 177.5(5) . . . . ?
C32 C33 C38 C37 -178.1(4) . . . . ?
C33 C32 O16 C22 -174.6(3) . . . . ?
C33 C34 C35 C36 1.0(8) . . . . ?
C34 C33 C38 C37 -0.1(7) . . . . ?
C34 C35 C36 C37 -0.8(9) . . . . ?
C35 C36 C37 C38 0.0(8) . . . . ?
C36 C37 C38 C33 0.4(7) . . . . ?
C38 C33 C34 C35 -0.6(7) . . . . ?
C39 C40 C41 C42 -179.9(5) . . . . ?
C39 C40 C45 C44 -179.4(4) . . . . ?
C40 C39 O15 C23 60.3(5) . . . . ?
C40 C41 C42 C43 -1.1(8) . . . . ?
C41 C40 C45 C44 -1.3(7) . . . . ?
C41 C42 C43 C44 -0.5(8) . . . . ?
C42 C43 C44 C45 1.2(8) . . . . ?
C43 C44 C45 C40 -0.3(7) . . . . ?
C45 C40 C41 C42 1.9(7) . . . . ?
O1 C1 C2 C3 2.3(5) . . . . ?
O1 C1 C2 O3 123.3(4) . . . . ?
O1 C1 C2 O12 -116.1(4) . . . . ?
O2 C1 C2 C3 -169.9(4) . . . . ?
O2 C1 C2 O3 -48.9(5) . . . . ?
O2 C1 C2 O12 71.7(5) . . . . ?
O2 C1 O1 C9 -5.9(7) . . . . ?
O3 C2 C3 C4 52.7(4) . . . . ?
O3 C2 O12 C19 59.0(4) . . . . ?
O3 C6 C7 C8 62.5(3) . . . . ?
O3 C6 C7 O6 -176.5(2) . . . . ?
O5 C17 O4 C8 -5.7(5) . . . . ?
O6 C7 C8 O4 -60.8(3) . . . . ?
O7 C15 O6 C7 -4.5(5) . . . . ?
O8 C5 C6 C7 -54.4(3) . . . . ?
O8 C5 C6 O3 62.0(3) . . . . ?
O9 C13 O8 C5 1.7(5) . . . . ?
O10 C4 C5 C6 177.1(3) . . . . ?
O10 C4 C5 O8 60.1(3) . . . . ?
O11 C11 O10 C4 0.5(6) . . . . ?
O12 C2 C3 C4 -69.8(3) . . . . ?
O12 C2 O3 C6 64.6(3) . . . . ?
O12 C19 C20 C21 -158.7(3) . . . . ?
O12 C19 C20 O13 78.9(3) . . . . ?
O13 C20 C21 C22 -51.6(4) . . . . ?
O13 C20 C21 O17 -170.0(3) . . . . ?
O13 C24 O14 C46 65.6(4) . . . . ?
O14 C24 O13 C20 57.6(4) . . . . ?
O15 C23 C24 O13 -178.8(3) . . . . ?
O15 C23 C24 O14 57.7(4) . . . . ?
O15 C39 C40 C41 30.0(6) . . . . ?
O15 C39 C40 C45 -151.9(4) . . . . ?
O16 C22 C23 C24 -177.9(3) . . . . ?
O16 C22 C23 O15 59.2(4) . . . . ?
O16 C32 C33 C34 147.9(4) . . . . ?
O16 C32 C33 C38 -34.1(5) . . . . ?
O17 C21 C22 C23 168.9(3) . . . . ?
O17 C21 C22 O16 -68.9(4) . . . . ?
O17 C25 C26 C27 -112.6(5) . . . . ?
O17 C25 C26 C31 70.0(5) . . . . ?

_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 1.458
_oxdiff_exptl_absorpt_empirical_full_min 0.833
####################################################################### 
# 
# 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_20230914a_auto
_database_code_depnum_ccdc_archive 'CCDC 2382909'
loop_
_audit_author_name
_audit_author_address
'Jing-dong Zhang'
;Beijing Normal University
China
;
_audit_update_record             
;
2024-09-10 deposited with the CCDC.	2025-06-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-14
_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         'C30 H44 O17'
_chemical_formula_sum            'C30 H44 O17'
_chemical_formula_weight         676.65
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1
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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.19414(11)
_cell_length_b                   11.29721(14)
_cell_length_c                   28.9840(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3337.95(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10573
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2070
_cell_measurement_theta_min      4.2570
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
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    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12432
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.467
_diffrn_reflns_theta_min         4.200
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -41.00   0.50    0.05    -- -102.00 104.00 124.00  118
  2  ω    -67.00   4.00   0.50    0.05    --  -46.92 104.00 124.00  142
  3  ω    -71.00 -29.00   0.50    0.05    -- -102.00  66.00  37.00   84
  4  ω    -61.00 -30.00   0.50    0.05    -- -102.00  61.00   0.00   62
  5  ω    -63.00 -37.00   0.50    0.05    -- -102.00  61.00 -30.00   52
  6  ω   -165.00 -89.00   0.50    0.05    -- -102.00 -59.00 110.00  152
  7  ω   -116.00 -91.00   0.50    0.05    --  -46.92-125.00 -90.00   50
  8  ω   -116.00 -83.00   0.50    0.05    --  -46.92-125.00-150.00   66
  9  ω   -116.00 -71.00   0.50    0.05    --  -46.92-125.00-180.00   90
 10  ω     32.00  68.00   0.50    0.05    --  104.75 -66.00 -97.00   72
 11  ω     48.00  73.00   0.50    0.05    --  104.75 -61.00  30.00   50
 12  ω     35.00  68.00   0.50    0.05    --  104.75 -61.00  60.00   66
 13  ω    121.00 178.00   0.50    0.05    --  104.75  30.00 -30.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1000973000
_diffrn_orient_matrix_UB_12      -0.0359661000
_diffrn_orient_matrix_UB_13      0.0372759000
_diffrn_orient_matrix_UB_21      0.0571178000
_diffrn_orient_matrix_UB_22      -0.1262791000
_diffrn_orient_matrix_UB_23      0.0004504000
_diffrn_orient_matrix_UB_31      0.0977091000
_diffrn_orient_matrix_UB_32      0.0369078000
_diffrn_orient_matrix_UB_33      0.0378898000
_diffrn_oxdiff_digest_frames     
;
0118cf19d4e8fb20824f1369474a3497f501118bb31
;
_diffrn_oxdiff_digest_hkl        
;
0139452d8053f4b9b37ff417e61afb0f583012
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.604
_reflns_Friedel_fraction_full    0.816
_reflns_Friedel_fraction_max     0.745
_reflns_number_gt                5692
_reflns_number_total             6046
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 2013 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.059
_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)+(0.0915P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1328
_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
2.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C21(H21), C22(H22), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B), C9(H9A,H9B), C19(H19A,H19B), C24(H24A,H24B)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.9887(3) 0.4450(3) 0.66463(9) 0.0156(5) Uani 1 1 d . . . . .
C2 C 0.8751(3) 0.4177(3) 0.63112(9) 0.0142(5) Uani 1 1 d . . . . .
C3 C 0.8355(3) 0.5248(3) 0.60219(10) 0.0158(6) Uani 1 1 d . . . . .
H3A H 0.9130 0.5571 0.5859 0.019 Uiso 1 1 calc R . . . .
H3B H 0.7992 0.5876 0.6223 0.019 Uiso 1 1 calc R . . . .
C4 C 0.7320(3) 0.4853(3) 0.56720(9) 0.0148(5) Uani 1 1 d . . . . .
H4 H 0.6504 0.4627 0.5842 0.018 Uiso 1 1 calc R . . . .
C5 C 0.7778(3) 0.3797(3) 0.53895(9) 0.0154(5) Uani 1 1 d . . . . .
H5 H 0.7041 0.3494 0.5195 0.018 Uiso 1 1 calc R . . . .
C6 C 0.8268(3) 0.2819(3) 0.57100(9) 0.0152(6) Uani 1 1 d . . . . .
H6 H 0.7508 0.2488 0.5886 0.018 Uiso 1 1 calc R . . . .
C7 C 0.8961(3) 0.1820(3) 0.54568(9) 0.0159(5) Uani 1 1 d . . . . .
H7 H 0.9665 0.2164 0.5257 0.019 Uiso 1 1 calc R . . . .
C8 C 0.9565(3) 0.0893(3) 0.57687(10) 0.0196(6) Uani 1 1 d . . . . .
H8A H 0.9886 0.0223 0.5579 0.023 Uiso 1 1 calc R . . . .
H8B H 1.0326 0.1239 0.5933 0.023 Uiso 1 1 calc R . . . .
C9 C 1.0373(3) 0.5298(3) 0.73697(10) 0.0234(6) Uani 1 1 d . . . . .
H9A H 1.1119 0.5798 0.7270 0.028 Uiso 1 1 calc R . . . .
H9B H 1.0719 0.4530 0.7480 0.028 Uiso 1 1 calc R . . . .
C10 C 0.9607(3) 0.5901(3) 0.77428(11) 0.0287(7) Uani 1 1 d . . . . .
H10A H 0.9350 0.6693 0.7639 0.043 Uiso 1 1 calc GR . . . .
H10B H 1.0151 0.5967 0.8020 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.8820 0.5436 0.7813 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.6101(3) 0.6572(3) 0.54888(10) 0.0202(6) Uani 1 1 d . . . . .
C12 C 0.5714(4) 0.7361(3) 0.50965(12) 0.0297(7) Uani 1 1 d . . . . .
H12A H 0.6503 0.7697 0.4955 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.5156 0.8002 0.5212 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.5230 0.6900 0.4866 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.8726(3) 0.3989(3) 0.46397(9) 0.0180(6) Uani 1 1 d . . . . .
C14 C 0.9954(3) 0.4337(3) 0.43894(10) 0.0234(6) Uani 1 1 d . . . . .
H14A H 1.0047 0.5200 0.4396 0.035 Uiso 1 1 calc GR . . . .
H14B H 0.9903 0.4066 0.4069 0.035 Uiso 1 1 calc GR . . . .
H14C H 1.0713 0.3972 0.4540 0.035 Uiso 1 1 calc GR . . . .
C15 C 0.8383(3) 0.0771(3) 0.47744(10) 0.0189(6) Uani 1 1 d . . . . .
C16 C 0.7267(3) 0.0317(3) 0.44908(11) 0.0251(7) Uani 1 1 d . . . . .
H16A H 0.6615 -0.0054 0.4693 0.038 Uiso 1 1 calc GR . . . .
H16B H 0.7594 -0.0270 0.4270 0.038 Uiso 1 1 calc GR . . . .
H16C H 0.6860 0.0975 0.4323 0.038 Uiso 1 1 calc GR . . . .
C17 C 0.8037(3) -0.0591(3) 0.60154(10) 0.0203(6) Uani 1 1 d . . . . .
C18 C 0.7159(3) -0.0928(3) 0.64073(11) 0.0266(7) Uani 1 1 d . . . . .
H18A H 0.7690 -0.1233 0.6663 0.040 Uiso 1 1 calc GR . . . .
H18B H 0.6544 -0.1541 0.6305 0.040 Uiso 1 1 calc GR . . . .
H18C H 0.6668 -0.0231 0.6511 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.7855(3) 0.2819(3) 0.68510(9) 0.0150(5) Uani 1 1 d . . . . .
H19A H 0.8479 0.3036 0.7098 0.018 Uiso 1 1 calc R . . . .
H19B H 0.8245 0.2168 0.6668 0.018 Uiso 1 1 calc R . . . .
C20 C 0.6569(3) 0.2411(2) 0.70626(9) 0.0137(5) Uani 1 1 d . . . . .
C21 C 0.5860(3) 0.3335(3) 0.73580(9) 0.0151(5) Uani 1 1 d . . . . .
H21 H 0.6113 0.4150 0.7257 0.018 Uiso 1 1 calc R . . . .
C22 C 0.6032(3) 0.3216(3) 0.78762(9) 0.0156(5) Uani 1 1 d . . . . .
H22 H 0.5335 0.3674 0.8041 0.019 Uiso 1 1 calc R . . . .
C23 C 0.6057(3) 0.1918(3) 0.80511(9) 0.0171(6) Uani 1 1 d . . . . .
H23 H 0.5314 0.1769 0.8269 0.021 Uiso 1 1 calc R . . . .
C24 C 0.6032(3) 0.1035(3) 0.76572(9) 0.0174(6) Uani 1 1 d . . . . .
H24A H 0.6268 0.0240 0.7774 0.021 Uiso 1 1 calc R . . . .
H24B H 0.5135 0.0993 0.7527 0.021 Uiso 1 1 calc R . . . .
C25 C 0.4436(3) 0.2751(3) 0.67894(9) 0.0165(6) Uani 1 1 d . . . . .
C26 C 0.4357(3) 0.3795(3) 0.64658(10) 0.0207(6) Uani 1 1 d . . . . .
H26A H 0.5096 0.4330 0.6524 0.031 Uiso 1 1 calc GR . . . .
H26B H 0.3531 0.4219 0.6517 0.031 Uiso 1 1 calc GR . . . .
H26C H 0.4394 0.3515 0.6146 0.031 Uiso 1 1 calc GR . . . .
C27 C 0.3291(3) 0.1916(3) 0.67420(11) 0.0230(6) Uani 1 1 d . . . . .
H27A H 0.3196 0.1682 0.6418 0.035 Uiso 1 1 calc GR . . . .
H27B H 0.2488 0.2312 0.6846 0.035 Uiso 1 1 calc GR . . . .
H27C H 0.3445 0.1211 0.6931 0.035 Uiso 1 1 calc GR . . . .
C28 C 0.7744(3) 0.2985(3) 0.83816(10) 0.0206(6) Uani 1 1 d . . . . .
C29 C 0.7154(4) 0.3447(3) 0.88267(11) 0.0294(7) Uani 1 1 d . . . . .
H29A H 0.7407 0.4276 0.8870 0.044 Uiso 1 1 calc GR . . . .
H29B H 0.7477 0.2975 0.9087 0.044 Uiso 1 1 calc GR . . . .
H29C H 0.6195 0.3388 0.8811 0.044 Uiso 1 1 calc GR . . . .
C30 C 0.9224(3) 0.2986(3) 0.83843(12) 0.0299(7) Uani 1 1 d . . . . .
H30A H 0.9549 0.2681 0.8089 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.9541 0.2481 0.8636 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.9543 0.3796 0.8430 0.045 Uiso 1 1 calc GR . . . .
O1 O 0.9453(2) 0.5121(2) 0.69888(7) 0.0204(5) Uani 1 1 d . . . . .
O2 O 1.0982(2) 0.4078(2) 0.66054(8) 0.0262(5) Uani 1 1 d . . . . .
O3 O 0.92285(19) 0.32525(18) 0.60286(6) 0.0148(4) Uani 1 1 d . . . . .
O4 O 0.88601(19) 0.41665(18) 0.50983(6) 0.0155(4) Uani 1 1 d . . . . .
O5 O 0.7754(2) 0.3581(2) 0.44612(7) 0.0294(5) Uani 1 1 d . . . . .
O6 O 0.7006(2) 0.57766(18) 0.53497(6) 0.0175(4) Uani 1 1 d . . . . .
O7 O 0.5671(2) 0.6622(2) 0.58745(7) 0.0251(5) Uani 1 1 d . . . . .
O8 O 0.79575(19) 0.13085(18) 0.51645(7) 0.0165(4) Uani 1 1 d . . . . .
O9 O 0.9531(2) 0.0710(2) 0.46777(7) 0.0275(5) Uani 1 1 d . . . . .
O10 O 0.8624(2) 0.04588(19) 0.61027(7) 0.0183(4) Uani 1 1 d . . . . .
O11 O 0.8222(3) -0.1164(2) 0.56721(8) 0.0311(6) Uani 1 1 d . . . . .
O12 O 0.76262(18) 0.38156(18) 0.65612(6) 0.0142(4) Uani 1 1 d . . . . .
O13 O 0.6936(2) 0.13823(17) 0.73048(6) 0.0161(4) Uani 1 1 d . . . . .
O14 O 0.56480(19) 0.21149(18) 0.67137(6) 0.0164(4) Uani 1 1 d . . . . .
O15 O 0.45060(18) 0.31296(18) 0.72617(6) 0.0153(4) Uani 1 1 d . . . . .
O16 O 0.7303(2) 0.36670(19) 0.79951(7) 0.0186(4) Uani 1 1 d . . . . .
O17 O 0.7293(2) 0.18166(19) 0.82851(7) 0.0210(5) Uani 1 1 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
C1 C2 1.542(4) . ?
C1 O1 1.325(3) . ?
C1 O2 1.199(4) . ?
C2 C3 1.527(4) . ?
C2 O3 1.414(3) . ?
C2 O12 1.417(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.530(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.520(4) . ?
C4 O6 1.437(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.527(4) . ?
C5 O4 1.450(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.521(4) . ?
C6 O3 1.432(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.514(4) . ?
C7 O8 1.449(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O10 1.448(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.497(4) . ?
C9 O1 1.462(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.498(4) . ?
C11 O6 1.350(4) . ?
C11 O7 1.202(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.500(4) . ?
C13 O4 1.351(3) . ?
C13 O5 1.209(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.495(4) . ?
C15 O8 1.354(3) . ?
C15 O9 1.206(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.495(4) . ?
C17 O10 1.353(4) . ?
C17 O11 1.202(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.519(4) . ?
C19 O12 1.423(3) . ?
C20 C21 1.532(4) . ?
C20 O13 1.408(3) . ?
C20 O14 1.419(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.518(4) . ?
C21 O15 1.427(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.553(4) . ?
C22 O16 1.434(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.516(4) . ?
C23 O17 1.435(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 O13 1.431(3) . ?
C25 C26 1.510(4) . ?
C25 C27 1.507(4) . ?
C25 O14 1.446(3) . ?
C25 O15 1.436(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.516(4) . ?
C28 C30 1.509(5) . ?
C28 O16 1.432(4) . ?
C28 O17 1.426(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 109.6(2) . . ?
O2 C1 C2 124.5(2) . . ?
O2 C1 O1 125.8(3) . . ?
C3 C2 C1 112.7(2) . . ?
O3 C2 C1 104.7(2) . . ?
O3 C2 C3 111.0(2) . . ?
O3 C2 O12 111.2(2) . . ?
O12 C2 C1 110.1(2) . . ?
O12 C2 C3 107.2(2) . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C2 C3 C4 108.4(2) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C3 C4 H4 108.7 . . ?
C5 C4 C3 112.0(2) . . ?
C5 C4 H4 108.7 . . ?
O6 C4 C3 111.9(2) . . ?
O6 C4 H4 108.7 . . ?
O6 C4 C5 106.7(2) . . ?
C4 C5 H5 110.0 . . ?
C4 C5 C6 109.9(2) . . ?
C6 C5 H5 110.0 . . ?
O4 C5 C4 108.7(2) . . ?
O4 C5 H5 110.0 . . ?
O4 C5 C6 108.3(2) . . ?
C5 C6 H6 109.2 . . ?
C7 C6 C5 113.3(2) . . ?
C7 C6 H6 109.2 . . ?
O3 C6 C5 111.6(2) . . ?
O3 C6 H6 109.2 . . ?
O3 C6 C7 104.3(2) . . ?
C6 C7 H7 108.9 . . ?
C8 C7 C6 114.5(2) . . ?
C8 C7 H7 108.9 . . ?
O8 C7 C6 104.5(2) . . ?
O8 C7 H7 108.9 . . ?
O8 C7 C8 111.1(2) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O10 C8 C7 111.3(2) . . ?
O10 C8 H8A 109.4 . . ?
O10 C8 H8B 109.4 . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 H9A 110.6 . . ?
C10 C9 H9B 110.6 . . ?
O1 C9 H9A 110.6 . . ?
O1 C9 H9B 110.6 . . ?
O1 C9 C10 105.9(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 C12 110.5(3) . . ?
O7 C11 C12 125.6(3) . . ?
O7 C11 O6 124.0(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 C14 110.6(2) . . ?
O5 C13 C14 125.2(3) . . ?
O5 C13 O4 124.1(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O8 C15 C16 111.7(2) . . ?
O9 C15 C16 126.2(3) . . ?
O9 C15 O8 122.1(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O10 C17 C18 110.2(3) . . ?
O11 C17 C18 125.9(3) . . ?
O11 C17 O10 123.9(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
O12 C19 H19A 109.7 . . ?
O12 C19 H19B 109.7 . . ?
O12 C19 C20 109.7(2) . . ?
C19 C20 C21 115.2(2) . . ?
O13 C20 C19 102.9(2) . . ?
O13 C20 C21 114.2(2) . . ?
O13 C20 O14 109.7(2) . . ?
O14 C20 C19 110.8(2) . . ?
O14 C20 C21 104.3(2) . . ?
C20 C21 H21 110.0 . . ?
C22 C21 C20 116.0(2) . . ?
C22 C21 H21 110.0 . . ?
O15 C21 C20 103.7(2) . . ?
O15 C21 H21 110.0 . . ?
O15 C21 C22 106.9(2) . . ?
C21 C22 H22 110.1 . . ?
C21 C22 C23 114.1(2) . . ?
C23 C22 H22 110.1 . . ?
O16 C22 C21 108.1(2) . . ?
O16 C22 H22 110.1 . . ?
O16 C22 C23 104.0(2) . . ?
C22 C23 H23 110.6 . . ?
C24 C23 C22 112.0(2) . . ?
C24 C23 H23 110.6 . . ?
O17 C23 C22 104.1(2) . . ?
O17 C23 H23 110.6 . . ?
O17 C23 C24 108.6(2) . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O13 C24 C23 110.3(2) . . ?
O13 C24 H24A 109.6 . . ?
O13 C24 H24B 109.6 . . ?
C27 C25 C26 113.0(2) . . ?
O14 C25 C26 109.8(2) . . ?
O14 C25 C27 109.7(2) . . ?
O15 C25 C26 111.2(2) . . ?
O15 C25 C27 108.2(2) . . ?
O15 C25 O14 104.5(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 113.1(3) . . ?
O16 C28 C29 110.9(3) . . ?
O16 C28 C30 108.5(3) . . ?
O17 C28 C29 111.0(3) . . ?
O17 C28 C30 108.9(3) . . ?
O17 C28 O16 104.1(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 O1 C9 115.5(2) . . ?
C2 O3 C6 113.0(2) . . ?
C13 O4 C5 116.9(2) . . ?
C11 O6 C4 116.2(2) . . ?
C15 O8 C7 116.1(2) . . ?
C17 O10 C8 117.7(2) . . ?
C2 O12 C19 113.4(2) . . ?
C20 O13 C24 114.2(2) . . ?
C20 O14 C25 109.9(2) . . ?
C21 O15 C25 106.4(2) . . ?
C28 O16 C22 106.3(2) . . ?
C28 O17 C23 107.6(2) . . ?

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 174.7(2) . . . . ?
C1 C2 O3 C6 176.1(2) . . . . ?
C1 C2 O12 C19 -56.8(3) . . . . ?
C2 C1 O1 C9 171.0(2) . . . . ?
C2 C3 C4 C5 -53.3(3) . . . . ?
C2 C3 C4 O6 -173.1(2) . . . . ?
C3 C2 O3 C6 -61.9(3) . . . . ?
C3 C2 O12 C19 -179.6(2) . . . . ?
C3 C4 C5 C6 51.4(3) . . . . ?
C3 C4 C5 O4 -67.0(3) . . . . ?
C3 C4 O6 C11 -84.1(3) . . . . ?
C4 C5 C6 C7 -170.0(2) . . . . ?
C4 C5 C6 O3 -52.6(3) . . . . ?
C4 C5 O4 C13 -123.8(3) . . . . ?
C5 C4 O6 C11 153.1(2) . . . . ?
C5 C6 C7 C8 174.7(2) . . . . ?
C5 C6 C7 O8 -63.5(3) . . . . ?
C5 C6 O3 C2 59.2(3) . . . . ?
C6 C5 O4 C13 116.8(3) . . . . ?
C6 C7 C8 O10 51.3(3) . . . . ?
C6 C7 O8 C15 152.9(2) . . . . ?
C7 C6 O3 C2 -178.1(2) . . . . ?
C7 C8 O10 C17 100.2(3) . . . . ?
C8 C7 O8 C15 -83.1(3) . . . . ?
C10 C9 O1 C1 -170.9(3) . . . . ?
C12 C11 O6 C4 -171.0(3) . . . . ?
C14 C13 O4 C5 -176.1(2) . . . . ?
C16 C15 O8 C7 -177.9(2) . . . . ?
C18 C17 O10 C8 176.9(2) . . . . ?
C19 C20 C21 C22 -99.9(3) . . . . ?
C19 C20 C21 O15 143.3(2) . . . . ?
C19 C20 O13 C24 160.2(2) . . . . ?
C19 C20 O14 C25 -126.9(2) . . . . ?
C20 C19 O12 C2 -173.7(2) . . . . ?
C20 C21 C22 C23 -37.8(3) . . . . ?
C20 C21 C22 O16 77.4(3) . . . . ?
C20 C21 O15 C25 -33.2(3) . . . . ?
C21 C20 O13 C24 34.6(3) . . . . ?
C21 C20 O14 C25 -2.3(3) . . . . ?
C21 C22 C23 C24 5.5(3) . . . . ?
C21 C22 C23 O17 122.6(2) . . . . ?
C21 C22 O16 C28 -147.7(2) . . . . ?
C22 C21 O15 C25 -156.3(2) . . . . ?
C22 C23 C24 O13 45.3(3) . . . . ?
C22 C23 O17 C28 18.0(3) . . . . ?
C23 C22 O16 C28 -26.0(3) . . . . ?
C23 C24 O13 C20 -69.1(3) . . . . ?
C24 C23 O17 C28 137.5(2) . . . . ?
C26 C25 O14 C20 101.6(3) . . . . ?
C26 C25 O15 C21 -86.4(3) . . . . ?
C27 C25 O14 C20 -133.5(2) . . . . ?
C27 C25 O15 C21 148.9(2) . . . . ?
C29 C28 O16 C22 -81.6(3) . . . . ?
C29 C28 O17 C23 84.7(3) . . . . ?
C30 C28 O16 C22 153.7(2) . . . . ?
C30 C28 O17 C23 -150.2(2) . . . . ?
O1 C1 C2 C3 72.6(3) . . . . ?
O1 C1 C2 O3 -166.6(2) . . . . ?
O1 C1 C2 O12 -47.0(3) . . . . ?
O2 C1 C2 C3 -109.3(3) . . . . ?
O2 C1 C2 O3 11.5(4) . . . . ?
O2 C1 C2 O12 131.1(3) . . . . ?
O2 C1 O1 C9 -7.1(4) . . . . ?
O3 C2 C3 C4 57.5(3) . . . . ?
O3 C2 O12 C19 58.8(3) . . . . ?
O3 C6 C7 C8 53.2(3) . . . . ?
O3 C6 C7 O8 174.9(2) . . . . ?
O4 C5 C6 C7 -51.3(3) . . . . ?
O4 C5 C6 O3 66.0(3) . . . . ?
O5 C13 O4 C5 2.4(4) . . . . ?
O6 C4 C5 C6 174.1(2) . . . . ?
O6 C4 C5 O4 55.7(3) . . . . ?
O7 C11 O6 C4 8.6(4) . . . . ?
O8 C7 C8 O10 -66.7(3) . . . . ?
O9 C15 O8 C7 0.8(4) . . . . ?
O11 C17 O10 C8 -2.2(4) . . . . ?
O12 C2 C3 C4 -64.1(3) . . . . ?
O12 C2 O3 C6 57.3(3) . . . . ?
O12 C19 C20 C21 -59.7(3) . . . . ?
O12 C19 C20 O13 175.5(2) . . . . ?
O12 C19 C20 O14 58.4(3) . . . . ?
O13 C20 C21 C22 18.8(3) . . . . ?
O13 C20 C21 O15 -98.0(3) . . . . ?
O13 C20 O14 C25 120.3(2) . . . . ?
O14 C20 C21 C22 138.5(2) . . . . ?
O14 C20 C21 O15 21.6(3) . . . . ?
O14 C20 O13 C24 -82.0(3) . . . . ?
O14 C25 O15 C21 32.1(3) . . . . ?
O15 C21 C22 C23 77.2(3) . . . . ?
O15 C21 C22 O16 -167.6(2) . . . . ?
O15 C25 O14 C20 -17.8(3) . . . . ?
O16 C22 C23 C24 -112.1(2) . . . . ?
O16 C22 C23 O17 5.0(3) . . . . ?
O16 C28 O17 C23 -34.6(3) . . . . ?
O17 C23 C24 O13 -69.1(3) . . . . ?
O17 C28 O16 C22 37.8(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 1.706
_oxdiff_exptl_absorpt_empirical_full_min 0.577
