# 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_190221_j_13_9_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1905602'
loop_
_audit_author_name
_audit_author_address
'Fuqian Wang'
;Wuhan First Hospital
China
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 O12'
_chemical_formula_sum            'C32 H28 O12'
_chemical_formula_weight         604.54
_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.6401(3)
_cell_length_b                   20.4895(3)
_cell_length_c                   21.5973(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8248.6(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.07
_cell_measurement_theta_min      4.09
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.583
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1014 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.8595.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.635
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.174
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            80340
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.181
_diffrn_reflns_theta_min         2.973
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                15893
_reflns_number_total             16242
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.321
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 7064 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         16242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.023
_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)+(0.0771P)²+0.5649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C43(H43), C44(H44),
 C45(H45), C48(H48), C49(H49), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81)
2.b Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C64(H64A,H64B,H64C), C96(H96A,H96B,H96C)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C3(H3), C10(H10), C18(H18), C19(H19), C23(H23), C25(H25), C33(H33),
 C35(H35), C42(H42), C50(H50), C51(H51), C55(H55), C57(H57), C65(H65), C67(H67),
  C74(H74), C82(H82), C83(H83), C87(H87), C89(H89)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C59(H59A,H59B,
 H59C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C91(H91A,H91B,H91C), C93(H93A,
 H93B,H93C), C95(H95A,H95B,H95C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4), O5(H5), O8(H8), O13(H13A), O16(H16A), O17(H17A), O20(H20),
 O25(H25A), O28(H28), O29(H29), O32(H32)
;
_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
O1 O 0.76235(11) 0.76785(11) -0.15454(8) 0.0723(6) Uani 1 1 d . . . . .
H1 H 0.731505 0.741691 -0.165368 0.109 Uiso 1 1 calc GR . . . .
O2 O 0.75074(7) 0.63952(7) 0.03235(6) 0.0416(3) Uani 1 1 d . . . . .
O3 O 0.67269(11) 0.67114(11) -0.14201(7) 0.0758(7) Uani 1 1 d . . . . .
O4 O 0.73470(7) 0.51258(7) 0.01377(8) 0.0470(3) Uani 1 1 d . . . . .
H4 H 0.772776 0.519666 0.031564 0.070 Uiso 1 1 calc GR . . . .
O5 O 0.51736(9) 0.39700(7) 0.09070(6) 0.0442(3) Uani 1 1 d . . . . .
H5 H 0.511714 0.433946 0.104447 0.066 Uiso 1 1 calc GR . . . .
O6 O 0.49995(9) 0.51327(8) -0.16363(6) 0.0452(3) Uani 1 1 d . . . . .
O7 O 0.43855(7) 0.46973(7) 0.01461(6) 0.0354(3) Uani 1 1 d . . . . .
O8 O 0.37457(12) 0.56793(12) -0.18166(9) 0.0721(6) Uani 1 1 d . . . . .
H8 H 0.414323 0.554146 -0.191321 0.108 Uiso 1 1 calc GR . . . .
O9 O 0.64433(12) 0.72129(8) 0.06462(9) 0.0695(5) Uani 1 1 d . . . . .
O10 O 0.57556(8) 0.63563(8) 0.08579(8) 0.0494(4) Uani 1 1 d . . . . .
O11 O 0.47260(14) 0.35808(12) -0.10297(11) 0.0913(8) Uani 1 1 d . . . . .
O12 O 0.40025(12) 0.35209(10) -0.02208(9) 0.0740(6) Uani 1 1 d . . . . .
C1 C 0.83347(11) 0.72454(10) 0.02242(10) 0.0418(4) Uani 1 1 d . . . . .
H1A H 0.851084 0.714185 0.061497 0.050 Uiso 1 1 calc R . . . .
C2 C 0.86339(11) 0.77583(10) -0.01143(11) 0.0456(5) Uani 1 1 d . . . . .
C3 C 0.83897(12) 0.79020(11) -0.07057(11) 0.0524(5) Uani 1 1 d . . . . .
H3 H 0.859518 0.824294 -0.092780 0.063 Uiso 1 1 calc R . . . .
C4 C 0.78383(12) 0.75372(11) -0.09670(10) 0.0487(5) Uani 1 1 d . . . . .
C5 C 0.75175(10) 0.70262(10) -0.06260(9) 0.0399(4) Uani 1 1 d . . . . .
C6 C 0.77768(10) 0.68953(9) -0.00267(9) 0.0356(4) Uani 1 1 d . . . . .
C7 C 0.67866(9) 0.61761(9) 0.02222(8) 0.0310(3) Uani 1 1 d . . . . .
C8 C 0.65680(9) 0.61927(9) -0.04511(8) 0.0325(3) Uani 1 1 d . . . . .
C9 C 0.69303(11) 0.66511(11) -0.08792(9) 0.0435(5) Uani 1 1 d . . . . .
C10 C 0.60397(9) 0.58113(9) -0.06547(8) 0.0320(3) Uani 1 1 d . . . . .
H10 H 0.592145 0.582590 -0.107279 0.038 Uiso 1 1 calc R . . . .
C11 C 0.56278(9) 0.53604(8) -0.02417(7) 0.0270(3) Uani 1 1 d . . . . .
H11 H 0.521250 0.560078 -0.008225 0.032 Uiso 1 1 calc R . . . .
C12 C 0.60627(9) 0.51049(8) 0.03238(8) 0.0278(3) Uani 1 1 d . . . . .
H12 H 0.576154 0.516580 0.069121 0.033 Uiso 1 1 calc R . . . .
C13 C 0.67822(9) 0.54577(8) 0.04502(8) 0.0315(3) Uani 1 1 d . . . . .
H13 H 0.687799 0.545084 0.089632 0.038 Uiso 1 1 calc R . . . .
C14 C 0.53383(9) 0.47615(8) -0.06215(8) 0.0297(3) Uani 1 1 d . . . . .
C15 C 0.49129(10) 0.43176(9) -0.01764(8) 0.0326(4) Uani 1 1 d . . . . .
C16 C 0.54475(10) 0.40070(8) 0.03042(8) 0.0343(4) Uani 1 1 d . . . . .
H16 H 0.552773 0.355632 0.016905 0.041 Uiso 1 1 calc R . . . .
C17 C 0.61756(10) 0.43596(9) 0.02429(9) 0.0335(4) Uani 1 1 d . . . . .
H17 H 0.651879 0.419369 0.054852 0.040 Uiso 1 1 calc R . . . .
C18 C 0.64270(11) 0.42130(9) -0.04063(10) 0.0387(4) Uani 1 1 d . . . . .
H18 H 0.686098 0.400549 -0.048620 0.046 Uiso 1 1 calc R . . . .
C19 C 0.59884(11) 0.43995(9) -0.08542(9) 0.0376(4) Uani 1 1 d . . . . .
H19 H 0.607284 0.431567 -0.127109 0.045 Uiso 1 1 calc R . . . .
C20 C 0.48174(10) 0.50217(9) -0.10982(8) 0.0340(4) Uani 1 1 d . . . . .
C21 C 0.41091(11) 0.51726(10) -0.08608(9) 0.0382(4) Uani 1 1 d . . . . .
C22 C 0.39258(10) 0.50324(10) -0.02390(9) 0.0373(4) Uani 1 1 d . . . . .
C23 C 0.32810(11) 0.52367(12) 0.00111(11) 0.0489(5) Uani 1 1 d . . . . .
H23 H 0.316966 0.514146 0.042097 0.059 Uiso 1 1 calc R . . . .
C24 C 0.28003(12) 0.55851(14) -0.03529(13) 0.0570(6) Uani 1 1 d . . . . .
C25 C 0.29619(13) 0.57178(15) -0.09685(14) 0.0626(7) Uani 1 1 d . . . . .
H25 H 0.263377 0.594485 -0.121103 0.075 Uiso 1 1 calc R . . . .
C26 C 0.36039(13) 0.55165(13) -0.12244(11) 0.0518(5) Uani 1 1 d . . . . .
C27 C 0.92195(13) 0.81641(12) 0.01796(14) 0.0600(6) Uani 1 1 d . . . . .
H27A H 0.915434 0.817119 0.062045 0.090 Uiso 1 1 calc GR . . . .
H27B H 0.919752 0.860151 0.002142 0.090 Uiso 1 1 calc GR . . . .
H27C H 0.967849 0.797727 0.008344 0.090 Uiso 1 1 calc GR . . . .
C28 C 0.63115(11) 0.66433(9) 0.06007(8) 0.0369(4) Uani 1 1 d . . . . .
C29 C 0.53258(14) 0.67510(14) 0.12634(13) 0.0645(6) Uani 1 1 d . . . . .
H29A H 0.520026 0.715026 0.105747 0.097 Uiso 1 1 calc GR . . . .
H29B H 0.559293 0.684847 0.163197 0.097 Uiso 1 1 calc GR . . . .
H29C H 0.489684 0.651819 0.137167 0.097 Uiso 1 1 calc GR . . . .
C30 C 0.45395(12) 0.37676(10) -0.05373(10) 0.0446(5) Uani 1 1 d . . . . .
C31 C 0.3670(2) 0.29460(19) -0.04892(17) 0.1035(14) Uani 1 1 d . . . . .
H31A H 0.355753 0.302852 -0.091594 0.155 Uiso 1 1 calc GR . . . .
H31B H 0.323695 0.284580 -0.026765 0.155 Uiso 1 1 calc GR . . . .
H31C H 0.399438 0.258349 -0.046156 0.155 Uiso 1 1 calc GR . . . .
C32 C 0.21130(15) 0.58359(19) -0.00792(19) 0.0833(10) Uani 1 1 d . . . . .
H32A H 0.184546 0.606390 -0.039137 0.125 Uiso 1 1 calc R . . . .
H32B H 0.183447 0.547593 0.007299 0.125 Uiso 1 1 calc R . . . .
H32C H 0.221977 0.612816 0.025577 0.125 Uiso 1 1 calc R . . . .
O13 O 0.80449(9) 0.72998(9) 0.17308(7) 0.0529(4) Uani 1 1 d . . . . .
H13A H 0.769454 0.708259 0.162968 0.079 Uiso 1 1 calc GR . . . .
O14 O 0.73973(7) 0.64792(7) 0.37500(6) 0.0373(3) Uani 1 1 d . . . . .
O15 O 0.69921(8) 0.64772(8) 0.18724(6) 0.0433(3) Uani 1 1 d . . . . .
O16 O 0.73185(7) 0.51569(7) 0.36023(8) 0.0443(3) Uani 1 1 d . . . . .
H16A H 0.764227 0.515013 0.385926 0.066 Uiso 1 1 calc GR . . . .
O17 O 0.50932(9) 0.40651(8) 0.43343(7) 0.0456(3) Uani 1 1 d . . . . .
H17A H 0.506391 0.444328 0.445607 0.068 Uiso 1 1 calc GR . . . .
O18 O 0.50214(9) 0.50347(8) 0.17135(6) 0.0486(4) Uani 1 1 d . . . . .
O19 O 0.43790(7) 0.47976(6) 0.35234(6) 0.0343(3) Uani 1 1 d . . . . .
O20 O 0.37768(11) 0.55698(11) 0.14731(8) 0.0646(5) Uani 1 1 d . . . . .
H20 H 0.415848 0.539060 0.139085 0.097 Uiso 1 1 calc GR . . . .
O21 O 0.56736(10) 0.64548(8) 0.41699(10) 0.0652(5) Uani 1 1 d . . . . .
O22 O 0.62132(9) 0.72389(7) 0.36359(9) 0.0588(4) Uani 1 1 d . . . . .
O23 O 0.46564(15) 0.35192(14) 0.24823(12) 0.1002(9) Uani 1 1 d . . . . .
O24 O 0.38683(11) 0.36606(9) 0.32330(9) 0.0676(5) Uani 1 1 d . . . . .
C33 C 0.83299(10) 0.72172(10) 0.36279(10) 0.0394(4) Uani 1 1 d . . . . .
H33 H 0.840128 0.719930 0.405371 0.047 Uiso 1 1 calc R . . . .
C34 C 0.87735(11) 0.76029(10) 0.32595(11) 0.0445(4) Uani 1 1 d . . . . .
C35 C 0.86702(12) 0.76315(11) 0.26238(11) 0.0485(5) Uani 1 1 d . . . . .
H35 H 0.896473 0.789375 0.238117 0.058 Uiso 1 1 calc R . . . .
C36 C 0.81298(11) 0.72704(10) 0.23513(9) 0.0401(4) Uani 1 1 d . . . . .
C37 C 0.76641(10) 0.68777(9) 0.27147(9) 0.0330(3) Uani 1 1 d . . . . .
C38 C 0.77860(9) 0.68630(9) 0.33589(9) 0.0324(3) Uani 1 1 d . . . . .
C39 C 0.67293(9) 0.61940(9) 0.35629(8) 0.0292(3) Uani 1 1 d . . . . .
C40 C 0.66321(9) 0.61287(8) 0.28712(8) 0.0294(3) Uani 1 1 d . . . . .
C41 C 0.70962(9) 0.64995(9) 0.24406(8) 0.0321(3) Uani 1 1 d . . . . .
C42 C 0.61251(9) 0.57274(8) 0.26605(8) 0.0302(3) Uani 1 1 d . . . . .
H42 H 0.606944 0.567595 0.223535 0.036 Uiso 1 1 calc R . . . .
C43 C 0.56407(9) 0.53555(8) 0.30907(7) 0.0277(3) Uani 1 1 d . . . . .
H43 H 0.523783 0.564000 0.320112 0.033 Uiso 1 1 calc R . . . .
C44 C 0.60164(9) 0.51389(8) 0.36996(7) 0.0285(3) Uani 1 1 d . . . . .
H44 H 0.568283 0.522811 0.404001 0.034 Uiso 1 1 calc R . . . .
C45 C 0.67210(9) 0.55007(9) 0.38474(8) 0.0318(3) Uani 1 1 d . . . . .
H45 H 0.677419 0.553537 0.429761 0.038 Uiso 1 1 calc R . . . .
C46 C 0.53293(10) 0.47356(9) 0.27576(8) 0.0315(3) Uani 1 1 d . . . . .
C47 C 0.48724(10) 0.43555(9) 0.32357(8) 0.0335(4) Uani 1 1 d . . . . .
C48 C 0.53855(10) 0.40564(9) 0.37371(8) 0.0357(4) Uani 1 1 d . . . . .
H48 H 0.545358 0.359664 0.362679 0.043 Uiso 1 1 calc R . . . .
C49 C 0.61251(10) 0.43888(9) 0.36729(9) 0.0343(4) Uani 1 1 d . . . . .
H49 H 0.645196 0.424323 0.400039 0.041 Uiso 1 1 calc R . . . .
C50 C 0.63961(11) 0.41823(9) 0.30441(10) 0.0410(4) Uani 1 1 d . . . . .
H50 H 0.682976 0.396505 0.299093 0.049 Uiso 1 1 calc R . . . .
C51 C 0.59715(11) 0.43329(9) 0.25738(9) 0.0397(4) Uani 1 1 d . . . . .
H51 H 0.606107 0.420257 0.216858 0.048 Uiso 1 1 calc R . . . .
C52 C 0.48250(10) 0.49732(9) 0.22582(8) 0.0355(4) Uani 1 1 d . . . . .
C53 C 0.41244(11) 0.51732(10) 0.24757(9) 0.0378(4) Uani 1 1 d . . . . .
C54 C 0.39400(10) 0.51155(9) 0.31099(9) 0.0368(4) Uani 1 1 d . . . . .
C55 C 0.33169(12) 0.53850(12) 0.33427(12) 0.0492(5) Uani 1 1 d . . . . .
H55 H 0.321175 0.535311 0.376260 0.059 Uiso 1 1 calc R . . . .
C56 C 0.28473(13) 0.57049(13) 0.29436(14) 0.0580(6) Uani 1 1 d . . . . .
C57 C 0.30011(13) 0.57515(13) 0.23136(14) 0.0597(6) Uani 1 1 d . . . . .
H57 H 0.267841 0.595598 0.204861 0.072 Uiso 1 1 calc R . . . .
C58 C 0.36320(13) 0.54947(11) 0.20816(11) 0.0485(5) Uani 1 1 d . . . . .
C59 C 0.93697(13) 0.79806(13) 0.35628(14) 0.0606(6) Uani 1 1 d . . . . .
H59A H 0.920280 0.815860 0.394789 0.091 Uiso 1 1 calc GR . . . .
H59B H 0.951840 0.832901 0.329478 0.091 Uiso 1 1 calc GR . . . .
H59C H 0.976836 0.769510 0.363925 0.091 Uiso 1 1 calc GR . . . .
C60 C 0.61390(10) 0.66337(9) 0.38377(8) 0.0325(3) Uani 1 1 d . . . . .
C61 C 0.57158(14) 0.77282(11) 0.38561(13) 0.0576(6) Uani 1 1 d . . . . .
H61A H 0.555678 0.799057 0.351433 0.086 Uiso 1 1 calc GR . . . .
H61B H 0.595004 0.800071 0.415588 0.086 Uiso 1 1 calc GR . . . .
H61C H 0.531027 0.751822 0.404424 0.086 Uiso 1 1 calc GR . . . .
C62 C 0.44553(12) 0.37986(10) 0.29284(10) 0.0451(5) Uani 1 1 d . . . . .
C63 C 0.34458(19) 0.31135(15) 0.30253(16) 0.0832(10) Uani 1 1 d . . . . .
H63A H 0.307271 0.326530 0.275483 0.125 Uiso 1 1 calc GR . . . .
H63B H 0.323575 0.289884 0.337628 0.125 Uiso 1 1 calc GR . . . .
H63C H 0.374772 0.281214 0.280631 0.125 Uiso 1 1 calc GR . . . .
C64 C 0.21738(17) 0.6012(2) 0.3199(2) 0.0932(12) Uani 1 1 d . . . . .
H64A H 0.214854 0.593596 0.363686 0.140 Uiso 1 1 calc R . . . .
H64B H 0.218192 0.647314 0.312079 0.140 Uiso 1 1 calc R . . . .
H64C H 0.176243 0.582210 0.300112 0.140 Uiso 1 1 calc R . . . .
O25 O 0.80885(10) 0.73825(9) 0.51867(8) 0.0589(4) Uani 1 1 d . . . . .
H25A H 0.775430 0.715138 0.507320 0.088 Uiso 1 1 calc GR . . . .
O26 O 0.74352(7) 0.64459(7) 0.71515(6) 0.0377(3) Uani 1 1 d . . . . .
O27 O 0.70616(8) 0.65360(7) 0.52803(6) 0.0451(3) Uani 1 1 d . . . . .
O28 O 0.73129(8) 0.51435(7) 0.69549(8) 0.0473(4) Uani 1 1 d . . . . .
H28 H 0.766490 0.520163 0.717579 0.071 Uiso 1 1 calc GR . . . .
O29 O 0.50713(9) 0.40304(7) 0.75669(6) 0.0431(3) Uani 1 1 d . . . . .
H29 H 0.503379 0.439781 0.771392 0.065 Uiso 1 1 calc GR . . . .
O30 O 0.50167(9) 0.52172(7) 0.50304(6) 0.0439(3) Uani 1 1 d . . . . .
O31 O 0.43663(7) 0.48417(7) 0.68144(6) 0.0349(3) Uani 1 1 d . . . . .
O32 O 0.38056(11) 0.58281(11) 0.48394(8) 0.0668(5) Uani 1 1 d . . . . .
H32 H 0.418643 0.565416 0.474511 0.100 Uiso 1 1 calc GR . . . .
O33 O 0.56404(8) 0.64305(8) 0.74879(8) 0.0478(3) Uani 1 1 d . . . . .
O34 O 0.63392(10) 0.72552(7) 0.71921(9) 0.0557(4) Uani 1 1 d . . . . .
O35 O 0.38036(10) 0.37449(10) 0.63537(9) 0.0652(5) Uani 1 1 d . . . . .
O36 O 0.47257(10) 0.36316(9) 0.57023(9) 0.0585(4) Uani 1 1 d . . . . .
C65 C 0.83357(11) 0.72338(10) 0.70803(11) 0.0424(4) Uani 1 1 d . . . . .
H65 H 0.840197 0.719573 0.750557 0.051 Uiso 1 1 calc R . . . .
C66 C 0.87662(11) 0.76546(10) 0.67391(12) 0.0464(5) Uani 1 1 d . . . . .
C67 C 0.86763(12) 0.77089(11) 0.61012(12) 0.0517(5) Uani 1 1 d . . . . .
H67 H 0.896271 0.799355 0.587445 0.062 Uiso 1 1 calc R . . . .
C68 C 0.81603(11) 0.73383(10) 0.58065(10) 0.0433(4) Uani 1 1 d . . . . .
C69 C 0.77010(10) 0.69186(9) 0.61475(9) 0.0357(4) Uani 1 1 d . . . . .
C70 C 0.78113(9) 0.68730(9) 0.67902(9) 0.0345(4) Uani 1 1 d . . . . .
C71 C 0.67538(9) 0.61982(9) 0.69549(8) 0.0293(3) Uani 1 1 d . . . . .
C72 C 0.66556(9) 0.61749(8) 0.62601(8) 0.0295(3) Uani 1 1 d . . . . .
C73 C 0.71415(10) 0.65475(8) 0.58480(8) 0.0327(4) Uani 1 1 d . . . . .
C74 C 0.61307(9) 0.58091(8) 0.60241(8) 0.0291(3) Uani 1 1 d . . . . .
H74 H 0.606828 0.579656 0.559705 0.035 Uiso 1 1 calc R . . . .
C75 C 0.56386(9) 0.54176(8) 0.64284(7) 0.0265(3) Uani 1 1 d . . . . .
H75 H 0.524110 0.569933 0.655794 0.032 Uiso 1 1 calc R . . . .
C76 C 0.60117(9) 0.51468(8) 0.70195(8) 0.0279(3) Uani 1 1 d . . . . .
H76 H 0.567611 0.520776 0.736397 0.033 Uiso 1 1 calc R . . . .
C77 C 0.67178(9) 0.54896(9) 0.72023(8) 0.0319(3) Uani 1 1 d . . . . .
H77 H 0.675668 0.549742 0.765474 0.038 Uiso 1 1 calc R . . . .
C78 C 0.53193(9) 0.48296(8) 0.60481(7) 0.0284(3) Uani 1 1 d . . . . .
C79 C 0.48521(9) 0.44176(8) 0.64945(8) 0.0311(3) Uani 1 1 d . . . . .
C80 C 0.53626(10) 0.40719(8) 0.69719(8) 0.0327(3) Uani 1 1 d . . . . .
H80 H 0.542449 0.362245 0.682606 0.039 Uiso 1 1 calc R . . . .
C81 C 0.61093(10) 0.43996(8) 0.69326(8) 0.0323(3) Uani 1 1 d . . . . .
H81 H 0.643391 0.422144 0.724698 0.039 Uiso 1 1 calc R . . . .
C82 C 0.63786(10) 0.42490(9) 0.62905(9) 0.0365(4) Uani 1 1 d . . . . .
H82 H 0.681201 0.403663 0.622063 0.044 Uiso 1 1 calc R . . . .
C83 C 0.59542(10) 0.44406(9) 0.58312(8) 0.0348(4) Uani 1 1 d . . . . .
H83 H 0.604135 0.434367 0.541728 0.042 Uiso 1 1 calc R . . . .
C84 C 0.48225(10) 0.51217(9) 0.55704(8) 0.0325(3) Uani 1 1 d . . . . .
C85 C 0.41299(10) 0.53215(9) 0.58030(9) 0.0366(4) Uani 1 1 d . . . . .
C86 C 0.39342(10) 0.51985(9) 0.64260(9) 0.0361(4) Uani 1 1 d . . . . .
C87 C 0.33020(11) 0.54408(12) 0.66716(11) 0.0475(5) Uani 1 1 d . . . . .
H87 H 0.318466 0.536078 0.708318 0.057 Uiso 1 1 calc R . . . .
C88 C 0.28433(12) 0.58049(13) 0.62987(13) 0.0568(6) Uani 1 1 d . . . . .
C89 C 0.30171(13) 0.59272(13) 0.56853(14) 0.0596(6) Uani 1 1 d . . . . .
H89 H 0.270571 0.617010 0.544013 0.071 Uiso 1 1 calc R . . . .
C90 C 0.36496(13) 0.56913(12) 0.54341(11) 0.0495(5) Uani 1 1 d . . . . .
C91 C 0.93297(14) 0.80488(13) 0.70677(15) 0.0631(7) Uani 1 1 d . . . . .
H91A H 0.911757 0.826900 0.741470 0.095 Uiso 1 1 calc GR . . . .
H91B H 0.952756 0.836478 0.678747 0.095 Uiso 1 1 calc GR . . . .
H91C H 0.970377 0.776425 0.721074 0.095 Uiso 1 1 calc GR . . . .
C92 C 0.61743(10) 0.66311(9) 0.72510(8) 0.0325(4) Uani 1 1 d . . . . .
C93 C 0.58476(16) 0.77246(12) 0.74561(14) 0.0683(7) Uani 1 1 d . . . . .
H93A H 0.553720 0.788937 0.713772 0.102 Uiso 1 1 calc GR . . . .
H93B H 0.611397 0.807879 0.763449 0.102 Uiso 1 1 calc GR . . . .
H93C H 0.556509 0.751739 0.777157 0.102 Uiso 1 1 calc GR . . . .
C94 C 0.43878(11) 0.38958(9) 0.61735(9) 0.0394(4) Uani 1 1 d . . . . .
C95 C 0.43620(17) 0.31062(13) 0.53862(14) 0.0728(8) Uani 1 1 d . . . . .
H95A H 0.460295 0.301473 0.500312 0.109 Uiso 1 1 calc GR . . . .
H95B H 0.387506 0.323129 0.530312 0.109 Uiso 1 1 calc GR . . . .
H95C H 0.436599 0.272326 0.564233 0.109 Uiso 1 1 calc GR . . . .
C96 C 0.21585(16) 0.60729(19) 0.6563(2) 0.0868(10) Uani 1 1 d . . . . .
H96A H 0.211765 0.594581 0.698984 0.130 Uiso 1 1 calc R . . . .
H96B H 0.216264 0.654045 0.653473 0.130 Uiso 1 1 calc R . . . .
H96C H 0.175780 0.590372 0.633499 0.130 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C4 1.343(3) . ?
O2 C6 1.369(2) . ?
O2 C7 1.433(2) . ?
O3 C9 1.234(2) . ?
O4 H4 0.8200 . ?
O4 C13 1.424(2) . ?
O5 H5 0.8200 . ?
O5 C16 1.400(2) . ?
O6 C20 1.232(2) . ?
O7 C15 1.434(2) . ?
O7 C22 1.378(2) . ?
O8 H8 0.8200 . ?
O8 C26 1.348(3) . ?
O9 C28 1.197(3) . ?
O10 C28 1.314(3) . ?
O10 C29 1.436(3) . ?
O11 C30 1.182(3) . ?
O12 C30 1.313(3) . ?
O12 C31 1.452(3) . ?
C1 H1A 0.9300 . ?
C1 C2 1.396(3) . ?
C1 C6 1.375(3) . ?
C2 C3 1.388(3) . ?
C2 C27 1.512(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(3) . ?
C4 C5 1.413(3) . ?
C5 C6 1.407(3) . ?
C5 C9 1.445(3) . ?
C7 C8 1.511(2) . ?
C7 C13 1.552(2) . ?
C7 C28 1.539(3) . ?
C8 C9 1.481(2) . ?
C8 C10 1.332(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.496(2) . ?
C11 H11 0.9800 . ?
C11 C12 1.557(2) . ?
C11 C14 1.572(2) . ?
C12 H12 0.9800 . ?
C12 C13 1.548(2) . ?
C12 C17 1.551(2) . ?
C13 H13 0.9800 . ?
C14 C15 1.543(2) . ?
C14 C19 1.507(2) . ?
C14 C20 1.512(3) . ?
C15 C16 1.573(3) . ?
C15 C30 1.537(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.543(2) . ?
C17 H17 0.9800 . ?
C17 C18 1.509(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.323(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.450(3) . ?
C21 C22 1.415(3) . ?
C21 C26 1.414(3) . ?
C22 C23 1.383(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(4) . ?
C24 C25 1.390(4) . ?
C24 C32 1.502(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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 . ?
O13 H13A 0.8200 . ?
O13 C36 1.351(3) . ?
O14 C38 1.363(2) . ?
O14 C39 1.434(2) . ?
O15 C41 1.243(2) . ?
O16 H16A 0.8200 . ?
O16 C45 1.420(2) . ?
O17 H17A 0.8200 . ?
O17 C48 1.400(2) . ?
O18 C52 1.239(2) . ?
O19 C47 1.433(2) . ?
O19 C54 1.375(2) . ?
O20 H20 0.8200 . ?
O20 C58 1.350(3) . ?
O21 C60 1.184(2) . ?
O22 C60 1.322(2) . ?
O22 C61 1.446(3) . ?
O23 C62 1.182(3) . ?
O24 C62 1.308(3) . ?
O24 C63 1.441(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(3) . ?
C33 C38 1.376(3) . ?
C34 C35 1.388(3) . ?
C34 C59 1.504(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(3) . ?
C36 C37 1.420(2) . ?
C37 C38 1.410(3) . ?
C37 C41 1.439(3) . ?
C39 C40 1.511(2) . ?
C39 C45 1.548(2) . ?
C39 C60 1.541(2) . ?
C40 C41 1.480(2) . ?
C40 C42 1.333(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.503(2) . ?
C43 H43 0.9800 . ?
C43 C44 1.555(2) . ?
C43 C46 1.571(2) . ?
C44 H44 0.9800 . ?
C44 C45 1.542(2) . ?
C44 C49 1.551(2) . ?
C45 H45 0.9800 . ?
C46 C47 1.548(2) . ?
C46 C51 1.507(3) . ?
C46 C52 1.511(3) . ?
C47 C48 1.569(3) . ?
C47 C62 1.532(3) . ?
C48 H48 0.9800 . ?
C48 C49 1.544(3) . ?
C49 H49 0.9800 . ?
C49 C50 1.509(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.324(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.447(3) . ?
C53 C54 1.417(3) . ?
C53 C58 1.415(3) . ?
C54 C55 1.381(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.393(4) . ?
C56 C57 1.394(4) . ?
C56 C64 1.508(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.382(4) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
O25 H25A 0.8200 . ?
O25 C68 1.348(3) . ?
O26 C70 1.366(2) . ?
O26 C71 1.432(2) . ?
O27 C73 1.235(2) . ?
O28 H28 0.8200 . ?
O28 C77 1.421(2) . ?
O29 H29 0.8200 . ?
O29 C80 1.398(2) . ?
O30 C84 1.237(2) . ?
O31 C79 1.433(2) . ?
O31 C86 1.373(2) . ?
O32 H32 0.8200 . ?
O32 C90 1.346(3) . ?
O33 C92 1.192(2) . ?
O34 C92 1.321(2) . ?
O34 C93 1.446(3) . ?
O35 C94 1.197(3) . ?
O36 C94 1.313(3) . ?
O36 C95 1.444(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.389(3) . ?
C65 C70 1.376(3) . ?
C66 C67 1.392(3) . ?
C66 C91 1.503(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.381(3) . ?
C68 C69 1.420(3) . ?
C69 C70 1.406(3) . ?
C69 C73 1.444(3) . ?
C71 C72 1.513(2) . ?
C71 C77 1.549(2) . ?
C71 C92 1.537(2) . ?
C72 C73 1.482(2) . ?
C72 C74 1.334(2) . ?
C74 H74 0.9300 . ?
C74 C75 1.499(2) . ?
C75 H75 0.9800 . ?
C75 C76 1.556(2) . ?
C75 C78 1.575(2) . ?
C76 H76 0.9800 . ?
C76 C77 1.543(2) . ?
C76 C81 1.553(2) . ?
C77 H77 0.9800 . ?
C78 C79 1.549(2) . ?
C78 C83 1.502(2) . ?
C78 C84 1.510(2) . ?
C79 C80 1.572(2) . ?
C79 C94 1.540(2) . ?
C80 H80 0.9800 . ?
C80 C81 1.548(3) . ?
C81 H81 0.9800 . ?
C81 C82 1.507(3) . ?
C82 H82 0.9300 . ?
C82 C83 1.328(3) . ?
C83 H83 0.9300 . ?
C84 C85 1.445(3) . ?
C85 C86 1.417(3) . ?
C85 C90 1.418(3) . ?
C86 C87 1.384(3) . ?
C87 H87 0.9300 . ?
C87 C88 1.391(3) . ?
C88 C89 1.387(4) . ?
C88 C96 1.503(3) . ?
C89 H89 0.9300 . ?
C89 C90 1.385(4) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 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
C4 O1 H1 109.5 . . ?
C6 O2 C7 119.60(14) . . ?
C13 O4 H4 109.5 . . ?
C16 O5 H5 109.5 . . ?
C22 O7 C15 113.80(14) . . ?
C26 O8 H8 109.5 . . ?
C28 O10 C29 116.46(18) . . ?
C30 O12 C31 115.5(2) . . ?
C2 C1 H1A 120.4 . . ?
C6 C1 H1A 120.4 . . ?
C6 C1 C2 119.24(19) . . ?
C1 C2 C27 118.9(2) . . ?
C3 C2 C1 120.70(19) . . ?
C3 C2 C27 120.4(2) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.14(19) . . ?
C4 C3 H3 119.9 . . ?
O1 C4 C3 118.81(19) . . ?
O1 C4 C5 121.21(19) . . ?
C3 C4 C5 119.97(19) . . ?
C4 C5 C9 121.17(18) . . ?
C6 C5 C4 118.37(18) . . ?
C6 C5 C9 120.46(17) . . ?
O2 C6 C1 116.76(17) . . ?
O2 C6 C5 121.64(16) . . ?
C1 C6 C5 121.54(18) . . ?
O2 C7 C8 113.12(14) . . ?
O2 C7 C13 104.68(14) . . ?
O2 C7 C28 105.28(15) . . ?
C8 C7 C13 108.98(14) . . ?
C8 C7 C28 110.01(15) . . ?
C28 C7 C13 114.72(14) . . ?
C9 C8 C7 119.50(15) . . ?
C10 C8 C7 120.26(16) . . ?
C10 C8 C9 120.21(16) . . ?
O3 C9 C5 122.52(18) . . ?
O3 C9 C8 120.95(18) . . ?
C5 C9 C8 116.52(16) . . ?
C8 C10 H10 118.5 . . ?
C8 C10 C11 123.02(15) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 107.7 . . ?
C10 C11 C12 114.08(13) . . ?
C10 C11 C14 110.32(13) . . ?
C12 C11 H11 107.7 . . ?
C12 C11 C14 109.01(13) . . ?
C14 C11 H11 107.7 . . ?
C11 C12 H12 107.1 . . ?
C13 C12 C11 115.63(13) . . ?
C13 C12 H12 107.1 . . ?
C13 C12 C17 111.23(14) . . ?
C17 C12 C11 108.26(14) . . ?
C17 C12 H12 107.1 . . ?
O4 C13 C7 107.38(14) . . ?
O4 C13 C12 109.52(14) . . ?
O4 C13 H13 108.9 . . ?
C7 C13 H13 108.9 . . ?
C12 C13 C7 113.05(13) . . ?
C12 C13 H13 108.9 . . ?
C15 C14 C11 108.16(13) . . ?
C19 C14 C11 106.40(14) . . ?
C19 C14 C15 109.33(15) . . ?
C19 C14 C20 117.57(15) . . ?
C20 C14 C11 107.48(14) . . ?
C20 C14 C15 107.58(15) . . ?
O7 C15 C14 109.58(14) . . ?
O7 C15 C16 109.46(14) . . ?
O7 C15 C30 109.50(15) . . ?
C14 C15 C16 108.90(14) . . ?
C30 C15 C14 110.43(15) . . ?
C30 C15 C16 108.96(15) . . ?
O5 C16 C15 113.85(15) . . ?
O5 C16 H16 106.3 . . ?
O5 C16 C17 115.20(16) . . ?
C15 C16 H16 106.3 . . ?
C17 C16 C15 108.14(14) . . ?
C17 C16 H16 106.3 . . ?
C12 C17 H17 110.7 . . ?
C16 C17 C12 109.38(14) . . ?
C16 C17 H17 110.7 . . ?
C18 C17 C12 110.05(14) . . ?
C18 C17 C16 105.05(15) . . ?
C18 C17 H17 110.7 . . ?
C17 C18 H18 122.3 . . ?
C19 C18 C17 115.48(16) . . ?
C19 C18 H18 122.3 . . ?
C14 C19 H19 123.4 . . ?
C18 C19 C14 113.28(16) . . ?
C18 C19 H19 123.4 . . ?
O6 C20 C14 122.03(17) . . ?
O6 C20 C21 123.04(18) . . ?
C21 C20 C14 114.78(15) . . ?
C22 C21 C20 120.81(18) . . ?
C26 C21 C20 121.09(19) . . ?
C26 C21 C22 117.86(19) . . ?
O7 C22 C21 121.60(17) . . ?
O7 C22 C23 117.11(18) . . ?
C23 C22 C21 121.3(2) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(2) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 C32 120.2(3) . . ?
C25 C24 C32 119.6(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
O8 C26 C21 121.3(2) . . ?
O8 C26 C25 118.4(2) . . ?
C25 C26 C21 120.2(2) . . ?
C2 C27 H27A 109.5 . . ?
C2 C27 H27B 109.5 . . ?
C2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O9 C28 O10 124.3(2) . . ?
O9 C28 C7 122.15(19) . . ?
O10 C28 C7 113.57(16) . . ?
O10 C29 H29A 109.5 . . ?
O10 C29 H29B 109.5 . . ?
O10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O11 C30 O12 124.6(2) . . ?
O11 C30 C15 124.1(2) . . ?
O12 C30 C15 111.30(18) . . ?
O12 C31 H31A 109.5 . . ?
O12 C31 H31B 109.5 . . ?
O12 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 H32A 109.5 . . ?
C24 C32 H32B 109.5 . . ?
C24 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 O13 H13A 109.5 . . ?
C38 O14 C39 121.48(14) . . ?
C45 O16 H16A 109.5 . . ?
C48 O17 H17A 109.5 . . ?
C54 O19 C47 113.57(14) . . ?
C58 O20 H20 109.5 . . ?
C60 O22 C61 118.36(17) . . ?
C62 O24 C63 117.9(2) . . ?
C34 C33 H33 120.2 . . ?
C38 C33 H33 120.2 . . ?
C38 C33 C34 119.7(2) . . ?
C33 C34 C59 118.8(2) . . ?
C35 C34 C33 120.44(19) . . ?
C35 C34 C59 120.8(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.00(18) . . ?
C36 C35 H35 120.0 . . ?
O13 C36 C35 118.95(18) . . ?
O13 C36 C37 120.13(18) . . ?
C35 C36 C37 120.91(18) . . ?
C36 C37 C41 121.82(17) . . ?
C38 C37 C36 117.32(17) . . ?
C38 C37 C41 120.86(16) . . ?
O14 C38 C33 115.75(17) . . ?
O14 C38 C37 122.57(16) . . ?
C33 C38 C37 121.62(17) . . ?
O14 C39 C40 114.77(14) . . ?
O14 C39 C45 105.72(13) . . ?
O14 C39 C60 105.87(14) . . ?
C40 C39 C45 108.06(14) . . ?
C40 C39 C60 110.31(14) . . ?
C60 C39 C45 112.11(14) . . ?
C41 C40 C39 120.38(15) . . ?
C42 C40 C39 118.50(15) . . ?
C42 C40 C41 121.11(16) . . ?
O15 C41 C37 122.73(17) . . ?
O15 C41 C40 120.66(17) . . ?
C37 C41 C40 116.60(15) . . ?
C40 C42 H42 119.1 . . ?
C40 C42 C43 121.85(15) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 H43 108.0 . . ?
C42 C43 C44 113.39(14) . . ?
C42 C43 C46 110.41(13) . . ?
C44 C43 H43 108.0 . . ?
C44 C43 C46 108.85(14) . . ?
C46 C43 H43 108.0 . . ?
C43 C44 H44 107.2 . . ?
C45 C44 C43 114.94(13) . . ?
C45 C44 H44 107.2 . . ?
C45 C44 C49 111.89(14) . . ?
C49 C44 C43 108.07(14) . . ?
C49 C44 H44 107.2 . . ?
O16 C45 C39 107.43(14) . . ?
O16 C45 C44 110.64(15) . . ?
O16 C45 H45 109.0 . . ?
C39 C45 H45 109.0 . . ?
C44 C45 C39 111.57(13) . . ?
C44 C45 H45 109.0 . . ?
C47 C46 C43 107.73(13) . . ?
C51 C46 C43 105.65(15) . . ?
C51 C46 C47 109.70(15) . . ?
C51 C46 C52 118.84(15) . . ?
C52 C46 C43 107.23(14) . . ?
C52 C46 C47 107.21(15) . . ?
O19 C47 C46 108.92(14) . . ?
O19 C47 C48 109.81(14) . . ?
O19 C47 C62 109.46(16) . . ?
C46 C47 C48 108.74(15) . . ?
C62 C47 C46 111.40(15) . . ?
C62 C47 C48 108.50(16) . . ?
O17 C48 C47 113.18(16) . . ?
O17 C48 H48 106.7 . . ?
O17 C48 C49 115.12(16) . . ?
C47 C48 H48 106.7 . . ?
C49 C48 C47 108.06(14) . . ?
C49 C48 H48 106.7 . . ?
C44 C49 H49 110.9 . . ?
C48 C49 C44 108.48(14) . . ?
C48 C49 H49 110.9 . . ?
C50 C49 C44 110.79(15) . . ?
C50 C49 C48 104.83(16) . . ?
C50 C49 H49 110.9 . . ?
C49 C50 H50 122.4 . . ?
C51 C50 C49 115.15(17) . . ?
C51 C50 H50 122.4 . . ?
C46 C51 H51 123.2 . . ?
C50 C51 C46 113.58(17) . . ?
C50 C51 H51 123.2 . . ?
O18 C52 C46 121.79(18) . . ?
O18 C52 C53 123.11(19) . . ?
C53 C52 C46 114.89(16) . . ?
C54 C53 C52 120.60(17) . . ?
C58 C53 C52 121.48(19) . . ?
C58 C53 C54 117.58(19) . . ?
O19 C54 C53 121.52(17) . . ?
O19 C54 C55 116.97(19) . . ?
C55 C54 C53 121.5(2) . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.4(2) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 C64 119.6(3) . . ?
C57 C56 C55 120.5(2) . . ?
C57 C56 C64 120.0(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(2) . . ?
C58 C57 H57 119.9 . . ?
O20 C58 C53 120.6(2) . . ?
O20 C58 C57 118.7(2) . . ?
C57 C58 C53 120.7(2) . . ?
C34 C59 H59A 109.5 . . ?
C34 C59 H59B 109.5 . . ?
C34 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O21 C60 O22 124.53(18) . . ?
O21 C60 C39 125.16(17) . . ?
O22 C60 C39 110.29(15) . . ?
O22 C61 H61A 109.5 . . ?
O22 C61 H61B 109.5 . . ?
O22 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O23 C62 O24 124.8(2) . . ?
O23 C62 C47 123.6(2) . . ?
O24 C62 C47 111.57(18) . . ?
O24 C63 H63A 109.5 . . ?
O24 C63 H63B 109.5 . . ?
O24 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C56 C64 H64A 109.5 . . ?
C56 C64 H64B 109.5 . . ?
C56 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C68 O25 H25A 109.5 . . ?
C70 O26 C71 120.85(14) . . ?
C77 O28 H28 109.5 . . ?
C80 O29 H29 109.5 . . ?
C86 O31 C79 113.51(14) . . ?
C90 O32 H32 109.5 . . ?
C92 O34 C93 117.28(18) . . ?
C94 O36 C95 116.6(2) . . ?
C66 C65 H65 119.9 . . ?
C70 C65 H65 119.9 . . ?
C70 C65 C66 120.1(2) . . ?
C65 C66 C67 120.3(2) . . ?
C65 C66 C91 119.1(2) . . ?
C67 C66 C91 120.6(2) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.7(2) . . ?
C68 C67 H67 120.1 . . ?
O25 C68 C67 119.32(19) . . ?
O25 C68 C69 119.73(19) . . ?
C67 C68 C69 120.9(2) . . ?
C68 C69 C73 121.49(18) . . ?
C70 C69 C68 117.65(18) . . ?
C70 C69 C73 120.86(17) . . ?
O26 C70 C65 116.64(18) . . ?
O26 C70 C69 122.09(17) . . ?
C65 C70 C69 121.17(18) . . ?
O26 C71 C72 114.37(14) . . ?
O26 C71 C77 105.57(13) . . ?
O26 C71 C92 107.19(14) . . ?
C72 C71 C77 107.90(14) . . ?
C72 C71 C92 110.23(14) . . ?
C92 C71 C77 111.53(14) . . ?
C73 C72 C71 120.37(15) . . ?
C74 C72 C71 119.06(15) . . ?
C74 C72 C73 120.57(16) . . ?
O27 C73 C69 122.80(17) . . ?
O27 C73 C72 120.84(17) . . ?
C69 C73 C72 116.36(16) . . ?
C72 C74 H74 119.1 . . ?
C72 C74 C75 121.81(15) . . ?
C75 C74 H74 119.1 . . ?
C74 C75 H75 108.3 . . ?
C74 C75 C76 113.28(13) . . ?
C74 C75 C78 109.68(13) . . ?
C76 C75 H75 108.3 . . ?
C76 C75 C78 108.90(13) . . ?
C78 C75 H75 108.3 . . ?
C75 C76 H76 107.0 . . ?
C77 C76 C75 115.39(13) . . ?
C77 C76 H76 107.0 . . ?
C77 C76 C81 112.31(14) . . ?
C81 C76 C75 107.74(13) . . ?
C81 C76 H76 107.0 . . ?
O28 C77 C71 107.72(14) . . ?
O28 C77 C76 110.02(14) . . ?
O28 C77 H77 109.0 . . ?
C71 C77 H77 109.0 . . ?
C76 C77 C71 112.05(13) . . ?
C76 C77 H77 109.0 . . ?
C79 C78 C75 107.74(13) . . ?
C83 C78 C75 105.72(14) . . ?
C83 C78 C79 110.36(14) . . ?
C83 C78 C84 118.71(14) . . ?
C84 C78 C75 106.55(13) . . ?
C84 C78 C79 107.24(14) . . ?
O31 C79 C78 108.96(13) . . ?
O31 C79 C80 109.87(14) . . ?
O31 C79 C94 106.44(14) . . ?
C78 C79 C80 108.27(14) . . ?
C94 C79 C78 114.45(14) . . ?
C94 C79 C80 108.82(14) . . ?
O29 C80 C79 113.28(15) . . ?
O29 C80 H80 106.5 . . ?
O29 C80 C81 115.22(15) . . ?
C79 C80 H80 106.5 . . ?
C81 C80 C79 108.24(13) . . ?
C81 C80 H80 106.5 . . ?
C76 C81 H81 110.8 . . ?
C80 C81 C76 108.40(14) . . ?
C80 C81 H81 110.8 . . ?
C82 C81 C76 110.61(14) . . ?
C82 C81 C80 105.14(15) . . ?
C82 C81 H81 110.8 . . ?
C81 C82 H82 122.3 . . ?
C83 C82 C81 115.37(16) . . ?
C83 C82 H82 122.3 . . ?
C78 C83 H83 123.4 . . ?
C82 C83 C78 113.15(16) . . ?
C82 C83 H83 123.4 . . ?
O30 C84 C78 121.84(17) . . ?
O30 C84 C85 123.00(17) . . ?
C85 C84 C78 115.01(15) . . ?
C86 C85 C84 120.66(17) . . ?
C86 C85 C90 117.79(18) . . ?
C90 C85 C84 121.36(18) . . ?
O31 C86 C85 121.59(17) . . ?
O31 C86 C87 117.13(18) . . ?
C87 C86 C85 121.28(19) . . ?
C86 C87 H87 120.2 . . ?
C86 C87 C88 119.6(2) . . ?
C88 C87 H87 120.2 . . ?
C87 C88 C96 119.8(3) . . ?
C89 C88 C87 120.4(2) . . ?
C89 C88 C96 119.7(3) . . ?
C88 C89 H89 119.7 . . ?
C88 C89 C90 120.7(2) . . ?
C90 C89 H89 119.7 . . ?
O32 C90 C85 120.7(2) . . ?
O32 C90 C89 119.0(2) . . ?
C89 C90 C85 120.3(2) . . ?
C66 C91 H91A 109.5 . . ?
C66 C91 H91B 109.5 . . ?
C66 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O33 C92 O34 124.70(18) . . ?
O33 C92 C71 124.50(17) . . ?
O34 C92 C71 110.78(16) . . ?
O34 C93 H93A 109.5 . . ?
O34 C93 H93B 109.5 . . ?
O34 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O35 C94 O36 125.58(19) . . ?
O35 C94 C79 122.95(19) . . ?
O36 C94 C79 111.43(17) . . ?
O36 C95 H95A 109.5 . . ?
O36 C95 H95B 109.5 . . ?
O36 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C88 C96 H96A 109.5 . . ?
C88 C96 H96B 109.5 . . ?
C88 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_190218_j_23_8_0m
_database_code_depnum_ccdc_archive 'CCDC 1905603'
loop_
_audit_author_name
_audit_author_address
'Fuqian Wang'
;Wuhan First Hospital
China
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_audit_creation_date             2019-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 O7'
_chemical_formula_sum            'C17 H18 O7'
_chemical_formula_weight         334.31
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.0166(2)
_cell_length_b                   17.4326(4)
_cell_length_c                   7.6497(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.0160(10)
_cell_angle_gamma                90
_cell_volume                     792.43(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      79.42
_cell_measurement_theta_min      7.62
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.647
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1079 before and 0.0358 after correction.
The Ratio of minimum to maximum transmission is 0.8922.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.516
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.246
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11614
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.409
_diffrn_reflns_theta_min         5.856
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                3289
_reflns_number_total             3292
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.107
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 
;
 Flack x determined using 1528 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3292
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.088
_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)+(0.0563P)²+0.0364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0820
_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:
 C12(H12), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C10(H10)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8568(3) 0.28649(10) 0.8706(3) 0.0709(4) Uani 1 1 d . . . . .
H1 H 0.907677 0.303352 0.784938 0.106 Uiso 1 1 calc GR . . . .
O2 O 0.8746(3) 0.37259(10) 0.5965(2) 0.0683(4) Uani 1 1 d . . . . .
O3 O 0.34140(17) 0.49610(7) 0.72128(16) 0.0405(3) Uani 1 1 d . . . . .
O4 O 0.5625(2) 0.63098(8) 0.85961(17) 0.0472(3) Uani 1 1 d . . . . .
O5 O 0.86307(17) 0.57069(7) 0.78562(15) 0.0401(3) Uani 1 1 d . . . . .
O6 O 0.6604(2) 0.66460(8) 0.47010(17) 0.0522(3) Uani 1 1 d . . . . .
O7 O 0.1735(2) 0.54531(11) 0.3986(2) 0.0656(4) Uani 1 1 d . . . . .
H7 H 0.102776 0.523026 0.466654 0.098 Uiso 1 1 calc GR . . . .
C1 C 0.6831(3) 0.33044(10) 0.9014(3) 0.0507(4) Uani 1 1 d . . . . .
C2 C 0.5718(4) 0.31220(11) 1.0416(3) 0.0568(5) Uani 1 1 d . . . . .
H2 H 0.622419 0.271450 1.115782 0.068 Uiso 1 1 calc R . . . .
C3 C 0.3866(4) 0.35387(11) 1.0723(3) 0.0523(4) Uani 1 1 d . . . . .
C4 C 0.3095(3) 0.41544(10) 0.9612(2) 0.0458(4) Uani 1 1 d . . . . .
H4 H 0.182033 0.442659 0.979087 0.055 Uiso 1 1 calc R . . . .
C5 C 0.4239(3) 0.43537(8) 0.8251(2) 0.0377(3) Uani 1 1 d . . . . .
C6 C 0.6132(3) 0.39369(9) 0.7912(2) 0.0420(3) Uani 1 1 d . . . . .
C7 C 0.7217(3) 0.41198(10) 0.6394(2) 0.0441(4) Uani 1 1 d . . . . .
C8 C 0.6345(2) 0.48040(9) 0.5378(2) 0.0386(3) Uani 1 1 d . . . . .
C9 C 0.5004(2) 0.53567(9) 0.62957(19) 0.0338(3) Uani 1 1 d . . . . .
C10 C 0.6701(3) 0.49127(12) 0.3717(2) 0.0475(4) Uani 1 1 d . . . . .
H10 H 0.754662 0.454882 0.322319 0.057 Uiso 1 1 calc R . . . .
C11 C 0.5829(4) 0.55785(14) 0.2613(2) 0.0567(5) Uani 1 1 d . . . . .
H11A H 0.465288 0.540318 0.168491 0.068 Uiso 1 1 calc R . . . .
H11B H 0.703502 0.578670 0.205163 0.068 Uiso 1 1 calc R . . . .
C12 C 0.4892(3) 0.62126(12) 0.3647(2) 0.0493(4) Uani 1 1 d . . . . .
H12 H 0.394933 0.655505 0.282600 0.059 Uiso 1 1 calc R . . . .
C13 C 0.3506(3) 0.58823(11) 0.4973(2) 0.0448(4) Uani 1 1 d . . . . .
H13 H 0.288470 0.629857 0.561004 0.054 Uiso 1 1 calc R . . . .
C14 C 0.2661(5) 0.33443(16) 1.2251(3) 0.0707(6) Uani 1 1 d . . . . .
H14A H 0.253667 0.379635 1.294606 0.106 Uiso 1 1 calc GR . . . .
H14B H 0.349432 0.295932 1.297527 0.106 Uiso 1 1 calc GR . . . .
H14C H 0.118396 0.315334 1.180544 0.106 Uiso 1 1 calc GR . . . .
C15 C 0.6448(2) 0.58574(8) 0.77112(19) 0.0330(3) Uani 1 1 d . . . . .
C16 C 1.0079(3) 0.61810(13) 0.9101(3) 0.0548(5) Uani 1 1 d . . . . .
H16A H 0.966133 0.670955 0.891221 0.082 Uiso 1 1 calc GR . . . .
H16B H 1.161403 0.611282 0.893003 0.082 Uiso 1 1 calc GR . . . .
H16C H 0.992452 0.603556 1.028586 0.082 Uiso 1 1 calc GR . . . .
C17 C 0.7848(4) 0.71334(14) 0.3753(3) 0.0624(5) Uani 1 1 d . . . . .
H17A H 0.685159 0.749352 0.308053 0.094 Uiso 1 1 calc GR . . . .
H17B H 0.859322 0.683373 0.296552 0.094 Uiso 1 1 calc GR . . . .
H17C H 0.894854 0.740574 0.456635 0.094 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
O1 H1 0.8200 . ?
O1 C1 1.346(3) . ?
O2 C7 1.233(2) . ?
O3 C5 1.3692(19) . ?
O3 C9 1.4469(16) . ?
O4 C15 1.1959(19) . ?
O5 C15 1.3267(18) . ?
O5 C16 1.445(2) . ?
O6 C12 1.422(2) . ?
O6 C17 1.406(2) . ?
O7 H7 0.8200 . ?
O7 C13 1.419(2) . ?
C1 C2 1.388(3) . ?
C1 C6 1.412(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(3) . ?
C3 C4 1.402(3) . ?
C3 C14 1.508(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(2) . ?
C5 C6 1.409(2) . ?
C6 C7 1.454(3) . ?
C7 C8 1.474(2) . ?
C8 C9 1.500(2) . ?
C8 C10 1.335(2) . ?
C9 C13 1.546(2) . ?
C9 C15 1.5473(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.482(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.518(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.524(2) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C1 O1 H1 109.5 . . ?
C5 O3 C9 116.30(11) . . ?
C15 O5 C16 115.39(12) . . ?
C17 O6 C12 115.17(15) . . ?
C13 O7 H7 109.5 . . ?
O1 C1 C2 119.15(18) . . ?
O1 C1 C6 120.45(19) . . ?
C2 C1 C6 120.40(18) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.72(17) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 119.93(18) . . ?
C2 C3 C14 120.8(2) . . ?
C4 C3 C14 119.2(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.57(18) . . ?
C5 C4 H4 120.2 . . ?
O3 C5 C4 117.03(14) . . ?
O3 C5 C6 121.44(14) . . ?
C4 C5 C6 121.51(15) . . ?
C1 C6 C7 121.29(16) . . ?
C5 C6 C1 117.81(17) . . ?
C5 C6 C7 120.75(15) . . ?
O2 C7 C6 122.51(17) . . ?
O2 C7 C8 121.95(16) . . ?
C6 C7 C8 115.53(14) . . ?
C7 C8 C9 116.50(13) . . ?
C10 C8 C7 121.31(16) . . ?
C10 C8 C9 122.18(16) . . ?
O3 C9 C8 111.44(12) . . ?
O3 C9 C13 103.75(11) . . ?
O3 C9 C15 105.72(11) . . ?
C8 C9 C13 112.08(13) . . ?
C8 C9 C15 113.94(11) . . ?
C13 C9 C15 109.24(13) . . ?
C8 C10 H10 118.0 . . ?
C8 C10 C11 123.95(17) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C10 C11 C12 113.62(14) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
O6 C12 C11 112.76(16) . . ?
O6 C12 H12 109.6 . . ?
O6 C12 C13 104.28(14) . . ?
C11 C12 H12 109.6 . . ?
C11 C12 C13 110.99(16) . . ?
C13 C12 H12 109.6 . . ?
O7 C13 C9 110.36(14) . . ?
O7 C13 C12 106.77(14) . . ?
O7 C13 H13 110.0 . . ?
C9 C13 H13 110.0 . . ?
C12 C13 C9 109.62(13) . . ?
C12 C13 H13 110.0 . . ?
C3 C14 H14A 109.5 . . ?
C3 C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 O5 125.11(14) . . ?
O4 C15 C9 122.09(13) . . ?
O5 C15 C9 112.76(12) . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
