# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_sc264_183_38_6_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1906491'
loop_
_audit_author_name
_audit_author_address
'Jinyao Chen'
;ECUST
China
;
_audit_update_record             
;
2019-08-27 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;
_audit_creation_date             2019-08-27
_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         '2(C36 H62 O8), H2 O'
_chemical_formula_sum            'C72 H126 O17'
_chemical_formula_weight         1263.72
_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                   18.1605(7)
_cell_length_b                   7.4488(3)
_cell_length_c                   26.1220(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.3140(10)
_cell_angle_gamma                90
_cell_volume                     3504.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    170
_cell_measurement_theta_max      66.79
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1294 before and 0.0796 after correction. The Ratio of minimum to maximum transmission is 0.5996. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47095
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.960
_diffrn_reflns_theta_max         66.960
_diffrn_reflns_theta_min         4.910
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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         0.829
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                11719
_reflns_number_total             12291
_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    ?
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 4906 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(7)
_refine_ls_extinction_coef       0.0032(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   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         12291
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.034
_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)+(0.0658P)²+1.0909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1204
_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:
 C3A(H3A), C5A(H5A), C9A(H9A), C12A(H12A), C13A(H13A), C17A(H17A), C32A(H32A),
 C33A(H33A), C34A(H34A), C35A(H35A), C31A(H31A), C17(H17), C13(H13), C12(H12),
 C9(H9), C5(H5B), C3(H3), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C1A(H1AA,H1AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C11A(H11A,
 H11B), C16A(H16A,H16B), C15A(H15A,H15B), C23A(H23A,H23B), C22A(H22A,H22B),
 C36A(H36A,H36B), C23(H23C,H23D), C22(H22C,H22D), C16(H16C,H16D), C15(H15C,
 H15D), C11(H11C,H11D), C7(H7A,H7B), C6(H6B,H6C), C1(H1B,H1C), C2(H2B,H2C),
 C36(H36C,H36D)
2.c Aromatic/amide H refined with riding coordinates:
 C24A(H24A), C24(H24)
2.d Idealised Me refined as rotating group:
 C29A(H29A,H29B,H29C), C28A(H28A,H28B,H28C), C30A(H30A,H30B,H30C), C19A(H19A,
 H19B,H19C), C18A(H18A,H18B,H18C), C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C),
 C21A(H21A,H21B,H21C), C27(H27D,H27E,H27F), C26(H26D,H26E,H26F), C21(H21D,H21E,
 H21F), C19(H19D,H19E,H19F), C18(H18D,H18E,H18F), C30(H30D,H30E,H30F), C29(H29D,
 H29E,H29F), C28(H28D,H28E,H28F)
2.e Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O2A(H2A), O6A(H6A), O8A(H8A), O4A(H4A), O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_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
O1A O 0.09112(15) 0.3766(4) 0.18970(10) 0.0397(6) Uani 1 1 d . . . . .
C2A C 0.17300(18) 0.5645(5) 0.24706(13) 0.0337(7) Uani 1 1 d . . . . .
H2AA H 0.1613 0.6698 0.2244 0.040 Uiso 1 1 calc R . . . .
H2AB H 0.2160 0.5018 0.2355 0.040 Uiso 1 1 calc R . . . .
O2A O 0.31372(11) 0.9732(3) 0.46246(9) 0.0324(5) Uani 1 1 d . . . . .
H2A H 0.3305(18) 0.980(5) 0.4949(19) 0.049 Uiso 1 1 calc GR . . . .
C3A C 0.10668(19) 0.4386(5) 0.24201(13) 0.0340(7) Uani 1 1 d . . . . .
H3A H 0.1220 0.3308 0.2636 0.041 Uiso 1 1 calc R . . . .
O3A O 0.32662(11) 0.9940(3) 0.56702(8) 0.0271(4) Uani 1 1 d . . . . .
C4A C 0.03788(18) 0.5158(5) 0.26247(13) 0.0347(7) Uani 1 1 d . . . . .
O7A O 0.39917(11) 1.2370(3) 0.55751(8) 0.0278(4) Uani 1 1 d . . . . .
C29A C -0.0161(2) 0.3601(6) 0.26649(15) 0.0445(9) Uani 1 1 d . . . . .
H29A H -0.0261 0.2998 0.2330 0.067 Uiso 1 1 calc GR . . . .
H29B H -0.0626 0.4064 0.2766 0.067 Uiso 1 1 calc GR . . . .
H29C H 0.0059 0.2743 0.2925 0.067 Uiso 1 1 calc GR . . . .
O6A O 0.59222(12) 1.3441(3) 0.60631(9) 0.0332(5) Uani 1 1 d . . . . .
H6A H 0.620(2) 1.379(6) 0.5819(14) 0.050 Uiso 1 1 calc GR . . . .
C5A C 0.06194(16) 0.5930(5) 0.31769(12) 0.0300(7) Uani 1 1 d . . . . .
H5A H 0.0792 0.4862 0.3391 0.036 Uiso 1 1 calc R . . . .
O8A O 0.39760(14) 1.6006(3) 0.53471(11) 0.0396(6) Uani 1 1 d . . . . .
H8A H 0.360(2) 1.536(5) 0.515(2) 0.059 Uiso 1 1 calc GR . . . .
C28A C -0.00018(19) 0.6543(5) 0.22496(13) 0.0380(8) Uani 1 1 d . . . . .
H28A H 0.0368 0.7398 0.2154 0.057 Uiso 1 1 calc GR . . . .
H28B H -0.0379 0.7187 0.2415 0.057 Uiso 1 1 calc GR . . . .
H28C H -0.0239 0.5934 0.1939 0.057 Uiso 1 1 calc GR . . . .
O5A O 0.58869(13) 0.9623(4) 0.61619(10) 0.0380(5) Uani 1 1 d . . . . .
C1A C 0.19352(16) 0.6282(5) 0.30239(12) 0.0296(6) Uani 1 1 d . . . . .
H1AA H 0.2365 0.7105 0.3038 0.036 Uiso 1 1 calc R . . . .
H1AB H 0.2089 0.5233 0.3245 0.036 Uiso 1 1 calc R . . . .
O9 O 0.68779(18) 0.9001(5) 0.54527(12) 0.0510(7) Uani 1 1 d . . . . .
C30A C 0.11454(17) 0.9059(5) 0.29577(12) 0.0313(7) Uani 1 1 d . . . . .
H30A H 0.1265 0.8943 0.2604 0.047 Uiso 1 1 calc GR . . . .
H30B H 0.1456 0.9996 0.3138 0.047 Uiso 1 1 calc GR . . . .
H30C H 0.0621 0.9383 0.2950 0.047 Uiso 1 1 calc GR . . . .
O4A O 0.44441(13) 0.8175(3) 0.62479(10) 0.0383(5) Uani 1 1 d . . . . .
H4A H 0.412(3) 0.737(6) 0.6066(13) 0.057 Uiso 1 1 calc GR . . . .
C10A C 0.12934(16) 0.7254(4) 0.32433(12) 0.0278(6) Uani 1 1 d . . . . .
O1 O 0.61076(16) 0.6480(4) 0.67028(10) 0.0409(6) Uani 1 1 d . . . . .
C9A C 0.15123(15) 0.7490(4) 0.38374(11) 0.0260(6) Uani 1 1 d . . . . .
H9A H 0.1649 0.6257 0.3968 0.031 Uiso 1 1 calc R . . . .
O2 O 0.82531(11) 0.1420(3) 0.96142(9) 0.0328(5) Uani 1 1 d . . . . .
C6A C -0.00239(17) 0.6700(6) 0.34349(13) 0.0370(8) Uani 1 1 d . . . . .
H6AA H -0.0169 0.7883 0.3281 0.044 Uiso 1 1 calc R . . . .
H6AB H -0.0458 0.5889 0.3372 0.044 Uiso 1 1 calc R . . . .
O3 O 0.79575(11) -0.1256(3) 1.02866(8) 0.0270(4) Uani 1 1 d . . . . .
C7A C 0.01978(17) 0.6913(5) 0.40138(13) 0.0357(8) Uani 1 1 d . . . . .
H7AA H 0.0299 0.5710 0.4168 0.043 Uiso 1 1 calc R . . . .
H7AB H -0.0225 0.7436 0.4167 0.043 Uiso 1 1 calc R . . . .
O7 O 0.91470(11) -0.0760(3) 1.06385(8) 0.0279(4) Uani 1 1 d . . . . .
C8A C 0.08869(16) 0.8109(5) 0.41547(12) 0.0281(6) Uani 1 1 d . . . . .
O4 O 0.82290(13) -0.4956(4) 1.02499(10) 0.0379(5) Uani 1 1 d . . . . .
C19A C 0.06402(19) 1.0057(5) 0.40422(13) 0.0374(8) Uani 1 1 d . . . . .
H19A H 0.0359 1.0130 0.3697 0.056 Uiso 1 1 calc GR . . . .
H19B H 0.1078 1.0833 0.4059 0.056 Uiso 1 1 calc GR . . . .
H19C H 0.0326 1.0452 0.4299 0.056 Uiso 1 1 calc GR . . . .
O5 O 0.97147(14) -0.6015(3) 1.04065(10) 0.0374(5) Uani 1 1 d . . . . .
H5 H 0.985(3) -0.674(6) 1.0613(15) 0.056 Uiso 1 1 calc GR . . . .
C11A C 0.22176(16) 0.8625(5) 0.39847(12) 0.0302(7) Uani 1 1 d . . . . .
H11A H 0.2611 0.8198 0.3785 0.036 Uiso 1 1 calc R . . . .
H11B H 0.2108 0.9891 0.3887 0.036 Uiso 1 1 calc R . . . .
O6 O 1.07122(12) -0.3715(3) 1.10770(9) 0.0304(5) Uani 1 1 d . . . . .
C12A C 0.25046(15) 0.8540(5) 0.45559(12) 0.0276(6) Uani 1 1 d . . . . .
H12A H 0.2673 0.7289 0.4647 0.033 Uiso 1 1 calc R . . . .
O8 O 1.00006(16) 0.1649(4) 1.12411(11) 0.0470(7) Uani 1 1 d . . . . .
C13A C 0.19012(15) 0.9071(4) 0.48825(11) 0.0255(6) Uani 1 1 d . . . . .
H13A H 0.1756 1.0339 0.4793 0.031 Uiso 1 1 calc R . . . .
C14A C 0.11988(16) 0.7872(5) 0.47376(12) 0.0284(7) Uani 1 1 d . . . . .
C18A C 0.13708(17) 0.5894(5) 0.48793(13) 0.0316(7) Uani 1 1 d . . . . .
H18A H 0.0923 0.5168 0.4790 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.1534 0.5798 0.5251 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.1765 0.5457 0.4687 0.047 Uiso 1 1 calc GR . . . .
C16A C 0.12388(16) 0.8823(5) 0.56329(12) 0.0320(7) Uani 1 1 d . . . . .
H16A H 0.1200 0.7796 0.5869 0.038 Uiso 1 1 calc R . . . .
H16B H 0.1118 0.9938 0.5811 0.038 Uiso 1 1 calc R . . . .
C15A C 0.07035(16) 0.8573(5) 0.51310(12) 0.0322(7) Uani 1 1 d . . . . .
H15A H 0.0310 0.7694 0.5181 0.039 Uiso 1 1 calc R . . . .
H15B H 0.0468 0.9727 0.5015 0.039 Uiso 1 1 calc R . . . .
C17A C 0.20372(16) 0.8934(4) 0.54749(11) 0.0263(6) Uani 1 1 d . . . . .
H17A H 0.2278 0.7745 0.5559 0.032 Uiso 1 1 calc R . . . .
C24A C 0.20268(19) 1.4304(5) 0.63682(16) 0.0406(8) Uani 1 1 d . . . . .
H24A H 0.1513 1.4170 0.6250 0.049 Uiso 1 1 calc R . . . .
C23A C 0.25523(17) 1.3826(5) 0.59932(14) 0.0349(7) Uani 1 1 d . . . . .
H23A H 0.3036 1.3496 0.6190 0.042 Uiso 1 1 calc R . . . .
H23B H 0.2633 1.4903 0.5785 0.042 Uiso 1 1 calc R . . . .
C22A C 0.22959(18) 1.2282(5) 0.56247(13) 0.0314(7) Uani 1 1 d . . . . .
H22A H 0.2488 1.2517 0.5293 0.038 Uiso 1 1 calc R . . . .
H22B H 0.1747 1.2331 0.5556 0.038 Uiso 1 1 calc R . . . .
C20A C 0.25149(16) 1.0358(4) 0.57905(11) 0.0266(6) Uani 1 1 d . . . . .
C25A C 0.2198(2) 1.4895(5) 0.68467(15) 0.0429(8) Uani 1 1 d . . . . .
C26A C 0.1612(3) 1.5433(8) 0.7172(2) 0.0652(13) Uani 1 1 d . . . . .
H26A H 0.1671 1.6705 0.7264 0.098 Uiso 1 1 calc GR . . . .
H26B H 0.1660 1.4706 0.7487 0.098 Uiso 1 1 calc GR . . . .
H26C H 0.1120 1.5240 0.6977 0.098 Uiso 1 1 calc GR . . . .
C27A C 0.2973(2) 1.5127(8) 0.71044(18) 0.0608(12) Uani 1 1 d . . . . .
H27A H 0.3314 1.4452 0.6915 0.091 Uiso 1 1 calc GR . . . .
H27B H 0.3010 1.4679 0.7459 0.091 Uiso 1 1 calc GR . . . .
H27C H 0.3106 1.6403 0.7109 0.091 Uiso 1 1 calc GR . . . .
C32A C 0.45463(17) 0.9661(4) 0.59336(12) 0.0281(6) Uani 1 1 d . . . . .
H32A H 0.4610 0.9230 0.5579 0.034 Uiso 1 1 calc R . . . .
C33A C 0.52448(16) 1.0686(5) 0.61590(12) 0.0285(6) Uani 1 1 d . . . . .
H33A H 0.5193 1.1056 0.6521 0.034 Uiso 1 1 calc R . . . .
C34A C 0.53260(16) 1.2348(4) 0.58364(11) 0.0266(6) Uani 1 1 d . . . . .
H34A H 0.5430 1.1967 0.5486 0.032 Uiso 1 1 calc R . . . .
C35A C 0.46096(16) 1.3448(4) 0.57789(12) 0.0277(6) Uani 1 1 d . . . . .
H35A H 0.4524 1.3929 0.6124 0.033 Uiso 1 1 calc R . . . .
C36A C 0.46358(18) 1.4982(5) 0.54060(14) 0.0351(7) Uani 1 1 d . . . . .
H36A H 0.5059 1.5773 0.5530 0.042 Uiso 1 1 calc R . . . .
H36B H 0.4722 1.4499 0.5066 0.042 Uiso 1 1 calc R . . . .
C21A C 0.24969(17) 1.0018(5) 0.63647(12) 0.0324(7) Uani 1 1 d . . . . .
H21A H 0.2000 1.0284 0.6453 0.049 Uiso 1 1 calc GR . . . .
H21B H 0.2861 1.0793 0.6566 0.049 Uiso 1 1 calc GR . . . .
H21C H 0.2618 0.8757 0.6444 0.049 Uiso 1 1 calc GR . . . .
C31A C 0.38822(16) 1.0896(4) 0.59002(11) 0.0262(6) Uani 1 1 d . . . . .
H31A H 0.3800 1.1323 0.6251 0.031 Uiso 1 1 calc R . . . .
C27 C 0.6499(4) 0.4636(11) 1.1882(3) 0.099(2) Uani 1 1 d . . . . .
H27D H 0.6316 0.5845 1.1788 0.149 Uiso 1 1 calc GR . . . .
H27E H 0.6403 0.4358 1.2234 0.149 Uiso 1 1 calc GR . . . .
H27F H 0.6243 0.3760 1.1642 0.149 Uiso 1 1 calc GR . . . .
C26 C 0.7768(3) 0.5869(8) 1.21804(19) 0.0665(13) Uani 1 1 d . . . . .
H26D H 0.8285 0.5803 1.2111 0.100 Uiso 1 1 calc GR . . . .
H26E H 0.7743 0.5600 1.2545 0.100 Uiso 1 1 calc GR . . . .
H26F H 0.7575 0.7079 1.2101 0.100 Uiso 1 1 calc GR . . . .
C25 C 0.7318(3) 0.4551(7) 1.18546(16) 0.0597(12) Uani 1 1 d . . . . .
C24 C 0.7603(3) 0.3520(7) 1.15392(19) 0.0606(11) Uani 1 1 d . . . . .
H24 H 0.8126 0.3583 1.1541 0.073 Uiso 1 1 calc R . . . .
C23 C 0.7187(3) 0.2210(7) 1.11635(19) 0.0579(11) Uani 1 1 d . . . . .
H23C H 0.6881 0.1408 1.1353 0.069 Uiso 1 1 calc R . . . .
H23D H 0.6848 0.2885 1.0905 0.069 Uiso 1 1 calc R . . . .
C22 C 0.77009(19) 0.1105(5) 1.08926(13) 0.0348(7) Uani 1 1 d . . . . .
H22C H 0.8081 0.0591 1.1157 0.042 Uiso 1 1 calc R . . . .
H22D H 0.7962 0.1922 1.0677 0.042 Uiso 1 1 calc R . . . .
C20 C 0.73710(16) -0.0439(4) 1.05477(12) 0.0274(6) Uani 1 1 d . . . . .
C21 C 0.70314(19) -0.1907(5) 1.08514(14) 0.0360(7) Uani 1 1 d . . . . .
H21D H 0.6872 -0.2909 1.0621 0.054 Uiso 1 1 calc GR . . . .
H21E H 0.6602 -0.1423 1.0998 0.054 Uiso 1 1 calc GR . . . .
H21F H 0.7402 -0.2332 1.1131 0.054 Uiso 1 1 calc GR . . . .
C17 C 0.67981(15) 0.0101(4) 1.00892(12) 0.0262(6) Uani 1 1 d . . . . .
H17 H 0.6735 -0.0969 0.9856 0.031 Uiso 1 1 calc R . . . .
C16 C 0.60137(16) 0.0520(5) 1.02435(13) 0.0322(7) Uani 1 1 d . . . . .
H16C H 0.5683 -0.0533 1.0175 0.039 Uiso 1 1 calc R . . . .
H16D H 0.6051 0.0817 1.0615 0.039 Uiso 1 1 calc R . . . .
C15 C 0.57046(17) 0.2122(5) 0.99175(13) 0.0338(7) Uani 1 1 d . . . . .
H15C H 0.5773 0.3251 1.0118 0.041 Uiso 1 1 calc R . . . .
H15D H 0.5169 0.1958 0.9798 0.041 Uiso 1 1 calc R . . . .
C14 C 0.61580(15) 0.2153(4) 0.94579(12) 0.0264(6) Uani 1 1 d . . . . .
C13 C 0.69432(15) 0.1715(4) 0.97436(11) 0.0240(6) Uani 1 1 d . . . . .
H13 H 0.7101 0.2751 0.9975 0.029 Uiso 1 1 calc R . . . .
C12 C 0.75060(15) 0.1528(4) 0.93618(12) 0.0259(6) Uani 1 1 d . . . . .
H12 H 0.7389 0.0435 0.9144 0.031 Uiso 1 1 calc R . . . .
C11 C 0.74945(16) 0.3185(4) 0.90148(12) 0.0284(6) Uani 1 1 d . . . . .
H11C H 0.7825 0.2969 0.8748 0.034 Uiso 1 1 calc R . . . .
H11D H 0.7697 0.4220 0.9226 0.034 Uiso 1 1 calc R . . . .
C9 C 0.67189(15) 0.3675(4) 0.87474(11) 0.0254(6) Uani 1 1 d . . . . .
H9 H 0.6537 0.2568 0.8555 0.030 Uiso 1 1 calc R . . . .
C19 C 0.6415(2) 0.5507(5) 0.95318(12) 0.0343(7) Uani 1 1 d . . . . .
H19D H 0.6356 0.6650 0.9346 0.051 Uiso 1 1 calc GR . . . .
H19E H 0.6937 0.5347 0.9674 0.051 Uiso 1 1 calc GR . . . .
H19F H 0.6106 0.5509 0.9813 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.58510(17) 0.0586(5) 0.91071(13) 0.0330(7) Uani 1 1 d . . . . .
H18D H 0.5343 0.0864 0.8954 0.050 Uiso 1 1 calc GR . . . .
H18E H 0.5850 -0.0514 0.9312 0.050 Uiso 1 1 calc GR . . . .
H18F H 0.6165 0.0415 0.8832 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.53971(17) 0.4420(5) 0.88884(13) 0.0341(7) Uani 1 1 d . . . . .
H7A H 0.5173 0.3329 0.8717 0.041 Uiso 1 1 calc R . . . .
H7B H 0.5081 0.4796 0.9152 0.041 Uiso 1 1 calc R . . . .
C6 C 0.54014(18) 0.5908(5) 0.84879(13) 0.0340(7) Uani 1 1 d . . . . .
H6B H 0.4889 0.6135 0.8321 0.041 Uiso 1 1 calc R . . . .
H6C H 0.5595 0.7031 0.8658 0.041 Uiso 1 1 calc R . . . .
C5 C 0.58893(16) 0.5347(4) 0.80828(12) 0.0285(6) Uani 1 1 d . . . . .
H5B H 0.5732 0.4086 0.7995 0.034 Uiso 1 1 calc R . . . .
C8 C 0.61738(16) 0.3957(4) 0.91584(11) 0.0263(6) Uani 1 1 d . . . . .
C10 C 0.67163(16) 0.5166(4) 0.83241(12) 0.0271(6) Uani 1 1 d . . . . .
C30 C 0.70805(19) 0.6929(5) 0.85306(13) 0.0355(7) Uani 1 1 d . . . . .
H30D H 0.7255 0.7597 0.8246 0.053 Uiso 1 1 calc GR . . . .
H30E H 0.7502 0.6661 0.8792 0.053 Uiso 1 1 calc GR . . . .
H30F H 0.6717 0.7655 0.8685 0.053 Uiso 1 1 calc GR . . . .
C1 C 0.71627(17) 0.4476(5) 0.79006(12) 0.0334(7) Uani 1 1 d . . . . .
H1B H 0.7698 0.4512 0.8032 0.040 Uiso 1 1 calc R . . . .
H1C H 0.7027 0.3209 0.7822 0.040 Uiso 1 1 calc R . . . .
C2 C 0.70266(19) 0.5576(5) 0.74020(13) 0.0370(7) Uani 1 1 d . . . . .
H2B H 0.7196 0.6826 0.7472 0.044 Uiso 1 1 calc R . . . .
H2C H 0.7318 0.5062 0.7142 0.044 Uiso 1 1 calc R . . . .
C3 C 0.62188(19) 0.5579(5) 0.71914(12) 0.0331(7) Uani 1 1 d . . . . .
H3 H 0.6066 0.4300 0.7129 0.040 Uiso 1 1 calc R . . . .
C4 C 0.57187(18) 0.6374(5) 0.75630(13) 0.0334(7) Uani 1 1 d . . . . .
C29 C 0.5818(2) 0.8426(5) 0.76095(15) 0.0442(9) Uani 1 1 d . . . . .
H29D H 0.5644 0.8990 0.7277 0.066 Uiso 1 1 calc GR . . . .
H29E H 0.6344 0.8709 0.7707 0.066 Uiso 1 1 calc GR . . . .
H29F H 0.5529 0.8885 0.7874 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.4911(2) 0.5993(7) 0.73398(15) 0.0497(10) Uani 1 1 d . . . . .
H28D H 0.4828 0.6382 0.6979 0.075 Uiso 1 1 calc GR . . . .
H28E H 0.4576 0.6650 0.7539 0.075 Uiso 1 1 calc GR . . . .
H28F H 0.4812 0.4703 0.7359 0.075 Uiso 1 1 calc GR . . . .
C31 C 0.85610(16) -0.2038(4) 1.05896(12) 0.0268(6) Uani 1 1 d . . . . .
H31 H 0.8425 -0.2365 1.0937 0.032 Uiso 1 1 calc R . . . .
C32 C 0.88137(16) -0.3683(4) 1.03193(12) 0.0283(6) Uani 1 1 d . . . . .
H32 H 0.8955 -0.3331 0.9976 0.034 Uiso 1 1 calc R . . . .
C33 C 0.94859(17) -0.4463(4) 1.06525(12) 0.0273(6) Uani 1 1 d . . . . .
H33 H 0.9336 -0.4815 1.0994 0.033 Uiso 1 1 calc R . . . .
C34 C 1.00903(16) -0.3059(4) 1.07396(11) 0.0264(6) Uani 1 1 d . . . . .
H34 H 1.0256 -0.2741 1.0400 0.032 Uiso 1 1 calc R . . . .
C35 C 0.97803(16) -0.1383(4) 1.09714(11) 0.0269(6) Uani 1 1 d . . . . .
H35 H 0.9628 -0.1689 1.1316 0.032 Uiso 1 1 calc R . . . .
C36 C 1.03284(19) 0.0137(5) 1.10343(15) 0.0378(8) Uani 1 1 d . . . . .
H36C H 1.0775 -0.0232 1.1268 0.045 Uiso 1 1 calc R . . . .
H36D H 1.0483 0.0447 1.0695 0.045 Uiso 1 1 calc R . . . .
H6 H 1.104(2) -0.383(5) 1.0906(15) 0.027(9) Uiso 1 1 d . . . . .
H4 H 0.841(2) -0.597(7) 1.0174(17) 0.047(12) Uiso 1 1 d . . . . .
H2 H 0.827(3) 0.052(8) 0.982(2) 0.057(14) Uiso 1 1 d . . . . .
H1 H 0.601(3) 0.569(8) 0.650(2) 0.057(15) Uiso 1 1 d . . . . .
H9B H 0.687(4) 0.773(12) 0.547(3) 0.11(3) Uiso 1 1 d . . . . .
H9C H 0.659(4) 0.912(10) 0.562(3) 0.09(2) Uiso 1 1 d . . . . .
H5AA H 0.589(3) 0.869(10) 0.637(2) 0.081(19) Uiso 1 1 d . . . . .
H8 H 1.035(3) 0.219(7) 1.1448(19) 0.050(12) Uiso 1 1 d . . . . .
H1A H 0.083(3) 0.466(10) 0.170(3) 0.083(19) Uiso 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
O1A C3A 1.436(4) . ?
O1A H1A 0.84(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.519(5) . ?
C2A C1A 1.522(4) . ?
O2A H2A 0.87(5) . ?
O2A C12A 1.445(4) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.532(5) . ?
O3A C20A 1.472(3) . ?
O3A C31A 1.396(4) . ?
C4A C29A 1.531(5) . ?
C4A C5A 1.563(5) . ?
C4A C28A 1.526(5) . ?
O7A C35A 1.427(4) . ?
O7A C31A 1.417(4) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
O6A H6A 0.90(5) . ?
O6A C34A 1.422(4) . ?
C5A H5A 1.0000 . ?
C5A C10A 1.564(4) . ?
C5A C6A 1.533(5) . ?
O8A H8A 0.93(5) . ?
O8A C36A 1.412(4) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
O5A C33A 1.409(4) . ?
O5A H5AA 0.87(7) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C10A 1.544(4) . ?
O9 H9B 0.95(9) . ?
O9 H9C 0.73(7) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30A C10A 1.544(5) . ?
O4A H4A 0.93(6) . ?
O4A C32A 1.404(4) . ?
C10A C9A 1.562(4) . ?
O1 C3 1.433(4) . ?
O1 H1 0.81(6) . ?
C9A H9A 1.0000 . ?
C9A C8A 1.559(4) . ?
C9A C11A 1.542(4) . ?
O2 C12 1.433(3) . ?
O2 H2 0.86(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.523(5) . ?
O3 C20 1.468(4) . ?
O3 C31 1.395(4) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.542(4) . ?
O7 C31 1.421(4) . ?
O7 C35 1.428(4) . ?
C8A C19A 1.536(5) . ?
C8A C14A 1.565(4) . ?
O4 C32 1.418(4) . ?
O4 H4 0.86(5) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
O5 H5 0.78(6) . ?
O5 C33 1.410(4) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.518(4) . ?
O6 C34 1.427(4) . ?
O6 H6 0.79(4) . ?
C12A H12A 1.0000 . ?
C12A C13A 1.524(4) . ?
O8 C36 1.413(5) . ?
O8 H8 0.88(5) . ?
C13A H13A 1.0000 . ?
C13A C14A 1.564(4) . ?
C13A C17A 1.539(4) . ?
C14A C18A 1.542(5) . ?
C14A C15A 1.541(4) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C15A 1.541(4) . ?
C16A C17A 1.560(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C17A H17A 1.0000 . ?
C17A C20A 1.541(4) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.495(5) . ?
C24A C25A 1.324(6) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C22A 1.534(5) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C20A 1.535(5) . ?
C20A C21A 1.526(4) . ?
C25A C26A 1.498(6) . ?
C25A C27A 1.492(6) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C32A H32A 1.0000 . ?
C32A C33A 1.532(4) . ?
C32A C31A 1.511(4) . ?
C33A H33A 1.0000 . ?
C33A C34A 1.516(5) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.529(4) . ?
C35A H35A 1.0000 . ?
C35A C36A 1.506(5) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C31A H31A 1.0000 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C27 C25 1.500(8) . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C26 C25 1.476(7) . ?
C25 C24 1.282(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.516(7) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C22 1.489(6) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C20 1.535(5) . ?
C20 C21 1.527(5) . ?
C20 C17 1.536(4) . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C17 H17 1.0000 . ?
C17 C16 1.561(4) . ?
C17 C13 1.546(4) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C15 1.530(5) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C14 1.540(4) . ?
C14 C13 1.557(4) . ?
C14 C18 1.543(5) . ?
C14 C8 1.557(4) . ?
C13 H13 1.0000 . ?
C13 C12 1.523(4) . ?
C12 H12 1.0000 . ?
C12 C11 1.530(4) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C9 1.534(4) . ?
C9 H9 1.0000 . ?
C9 C8 1.564(4) . ?
C9 C10 1.567(4) . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C19 C8 1.539(4) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.525(5) . ?
C7 C8 1.534(4) . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C6 C5 1.523(4) . ?
C5 H5B 1.0000 . ?
C5 C10 1.559(4) . ?
C5 C4 1.555(4) . ?
C10 C30 1.537(5) . ?
C10 C1 1.541(4) . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 C2 1.532(5) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C2 C3 1.500(5) . ?
C3 H3 1.0000 . ?
C3 C4 1.530(4) . ?
C4 C29 1.542(5) . ?
C4 C28 1.535(5) . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.514(4) . ?
C32 H32 1.0000 . ?
C32 C33 1.522(4) . ?
C33 H33 1.0000 . ?
C33 C34 1.512(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.526(4) . ?
C35 H35 1.0000 . ?
C35 C36 1.503(5) . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?

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
C3A O1A H1A 109(5) . . ?
H2AA C2A H2AB 107.9 . . ?
C3A C2A H2AA 109.3 . . ?
C3A C2A H2AB 109.3 . . ?
C3A C2A C1A 111.7(3) . . ?
C1A C2A H2AA 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
C12A O2A H2A 109.5 . . ?
O1A C3A C2A 109.8(3) . . ?
O1A C3A H3A 106.6 . . ?
O1A C3A C4A 112.5(3) . . ?
C2A C3A H3A 106.6 . . ?
C2A C3A C4A 114.2(3) . . ?
C4A C3A H3A 106.6 . . ?
C31A O3A C20A 121.0(2) . . ?
C3A C4A C5A 108.4(2) . . ?
C29A C4A C3A 107.3(3) . . ?
C29A C4A C5A 108.8(3) . . ?
C28A C4A C3A 110.7(3) . . ?
C28A C4A C29A 108.3(3) . . ?
C28A C4A C5A 113.2(3) . . ?
C31A O7A C35A 112.1(2) . . ?
C4A C29A H29A 109.5 . . ?
C4A C29A H29B 109.5 . . ?
C4A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C34A O6A H6A 109.5 . . ?
C4A C5A H5A 104.7 . . ?
C4A C5A C10A 117.2(3) . . ?
C10A C5A H5A 104.7 . . ?
C6A C5A C4A 113.9(3) . . ?
C6A C5A H5A 104.7 . . ?
C6A C5A C10A 110.2(3) . . ?
C36A O8A H8A 109.5 . . ?
C4A C28A H28A 109.5 . . ?
C4A C28A H28B 109.5 . . ?
C4A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C33A O5A H5AA 113(4) . . ?
C2A C1A H1AA 108.9 . . ?
C2A C1A H1AB 108.9 . . ?
C2A C1A C10A 113.2(3) . . ?
H1AA C1A H1AB 107.8 . . ?
C10A C1A H1AA 108.9 . . ?
C10A C1A H1AB 108.9 . . ?
H9B O9 H9C 94(7) . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C10A C30A H30A 109.5 . . ?
C10A C30A H30B 109.5 . . ?
C10A C30A H30C 109.5 . . ?
C32A O4A H4A 109.5 . . ?
C1A C10A C5A 106.3(3) . . ?
C1A C10A C30A 108.8(3) . . ?
C1A C10A C9A 108.2(2) . . ?
C30A C10A C5A 114.2(2) . . ?
C30A C10A C9A 112.9(3) . . ?
C9A C10A C5A 106.1(2) . . ?
C3 O1 H1 104(4) . . ?
C10A C9A H9A 104.9 . . ?
C8A C9A C10A 116.8(2) . . ?
C8A C9A H9A 104.9 . . ?
C11A C9A C10A 114.1(2) . . ?
C11A C9A H9A 104.9 . . ?
C11A C9A C8A 110.1(3) . . ?
C12 O2 H2 106(3) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 108.1 . . ?
C7A C6A C5A 110.8(3) . . ?
C7A C6A H6AA 109.5 . . ?
C7A C6A H6AB 109.5 . . ?
C31 O3 C20 118.3(2) . . ?
C6A C7A H7AA 108.8 . . ?
C6A C7A H7AB 108.8 . . ?
C6A C7A C8A 113.6(3) . . ?
H7AA C7A H7AB 107.7 . . ?
C8A C7A H7AA 108.8 . . ?
C8A C7A H7AB 108.8 . . ?
C31 O7 C35 111.9(2) . . ?
C9A C8A C14A 106.6(2) . . ?
C7A C8A C9A 109.0(3) . . ?
C7A C8A C14A 110.4(3) . . ?
C19A C8A C9A 113.1(3) . . ?
C19A C8A C7A 107.0(3) . . ?
C19A C8A C14A 110.7(3) . . ?
C32 O4 H4 108(3) . . ?
C8A C19A H19A 109.5 . . ?
C8A C19A H19B 109.5 . . ?
C8A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C33 O5 H5 109.5 . . ?
C9A C11A H11A 109.0 . . ?
C9A C11A H11B 109.0 . . ?
H11A C11A H11B 107.8 . . ?
C12A C11A C9A 113.1(3) . . ?
C12A C11A H11A 109.0 . . ?
C12A C11A H11B 109.0 . . ?
C34 O6 H6 106(3) . . ?
O2A C12A C11A 105.4(2) . . ?
O2A C12A H12A 109.2 . . ?
O2A C12A C13A 112.9(3) . . ?
C11A C12A H12A 109.2 . . ?
C11A C12A C13A 111.0(2) . . ?
C13A C12A H12A 109.2 . . ?
C36 O8 H8 107(3) . . ?
C12A C13A H13A 107.5 . . ?
C12A C13A C14A 109.8(2) . . ?
C12A C13A C17A 120.7(2) . . ?
C14A C13A H13A 107.5 . . ?
C17A C13A H13A 107.5 . . ?
C17A C13A C14A 103.1(2) . . ?
C13A C14A C8A 110.7(2) . . ?
C18A C14A C8A 112.3(3) . . ?
C18A C14A C13A 110.7(2) . . ?
C15A C14A C8A 116.2(3) . . ?
C15A C14A C13A 99.9(2) . . ?
C15A C14A C18A 106.3(3) . . ?
C14A C18A H18A 109.5 . . ?
C14A C18A H18B 109.5 . . ?
C14A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
H16A C16A H16B 108.6 . . ?
C15A C16A H16A 110.4 . . ?
C15A C16A H16B 110.4 . . ?
C15A C16A C17A 106.8(2) . . ?
C17A C16A H16A 110.4 . . ?
C17A C16A H16B 110.4 . . ?
C14A C15A C16A 104.5(2) . . ?
C14A C15A H15A 110.9 . . ?
C14A C15A H15B 110.9 . . ?
C16A C15A H15A 110.9 . . ?
C16A C15A H15B 110.9 . . ?
H15A C15A H15B 108.9 . . ?
C13A C17A C16A 103.5(2) . . ?
C13A C17A H17A 106.9 . . ?
C13A C17A C20A 120.0(3) . . ?
C16A C17A H17A 106.9 . . ?
C20A C17A C16A 112.0(2) . . ?
C20A C17A H17A 106.9 . . ?
C23A C24A H24A 116.4 . . ?
C25A C24A H24A 116.4 . . ?
C25A C24A C23A 127.2(3) . . ?
C24A C23A H23A 108.5 . . ?
C24A C23A H23B 108.5 . . ?
C24A C23A C22A 115.0(3) . . ?
H23A C23A H23B 107.5 . . ?
C22A C23A H23A 108.5 . . ?
C22A C23A H23B 108.5 . . ?
C23A C22A H22A 107.7 . . ?
C23A C22A H22B 107.7 . . ?
C23A C22A C20A 118.4(3) . . ?
H22A C22A H22B 107.1 . . ?
C20A C22A H22A 107.7 . . ?
C20A C22A H22B 107.7 . . ?
O3A C20A C17A 102.4(2) . . ?
O3A C20A C22A 110.6(2) . . ?
O3A C20A C21A 108.1(2) . . ?
C22A C20A C17A 112.6(2) . . ?
C21A C20A C17A 109.3(3) . . ?
C21A C20A C22A 113.3(3) . . ?
C24A C25A C26A 121.7(4) . . ?
C24A C25A C27A 124.0(4) . . ?
C27A C25A C26A 114.3(4) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
O4A C32A H32A 109.1 . . ?
O4A C32A C33A 109.4(3) . . ?
O4A C32A C31A 110.5(2) . . ?
C33A C32A H32A 109.1 . . ?
C31A C32A H32A 109.1 . . ?
C31A C32A C33A 109.5(3) . . ?
O5A C33A C32A 111.5(3) . . ?
O5A C33A H33A 109.1 . . ?
O5A C33A C34A 108.9(2) . . ?
C32A C33A H33A 109.1 . . ?
C34A C33A C32A 109.1(2) . . ?
C34A C33A H33A 109.1 . . ?
O6A C34A C33A 111.0(2) . . ?
O6A C34A H34A 108.7 . . ?
O6A C34A C35A 109.1(3) . . ?
C33A C34A H34A 108.7 . . ?
C33A C34A C35A 110.5(2) . . ?
C35A C34A H34A 108.7 . . ?
O7A C35A C34A 110.7(3) . . ?
O7A C35A H35A 109.4 . . ?
O7A C35A C36A 105.9(2) . . ?
C34A C35A H35A 109.4 . . ?
C36A C35A C34A 111.9(3) . . ?
C36A C35A H35A 109.4 . . ?
O8A C36A C35A 112.6(3) . . ?
O8A C36A H36A 109.1 . . ?
O8A C36A H36B 109.1 . . ?
C35A C36A H36A 109.1 . . ?
C35A C36A H36B 109.1 . . ?
H36A C36A H36B 107.8 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O3A C31A O7A 107.6(2) . . ?
O3A C31A C32A 107.7(2) . . ?
O3A C31A H31A 110.6 . . ?
O7A C31A C32A 109.6(2) . . ?
O7A C31A H31A 110.6 . . ?
C32A C31A H31A 110.6 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
C26 C25 C27 115.0(5) . . ?
C24 C25 C27 122.7(5) . . ?
C24 C25 C26 122.0(5) . . ?
C25 C24 H24 116.8 . . ?
C25 C24 C23 126.4(5) . . ?
C23 C24 H24 116.8 . . ?
C24 C23 H23C 109.2 . . ?
C24 C23 H23D 109.2 . . ?
H23C C23 H23D 107.9 . . ?
C22 C23 C24 111.9(4) . . ?
C22 C23 H23C 109.2 . . ?
C22 C23 H23D 109.2 . . ?
C23 C22 H22C 107.8 . . ?
C23 C22 H22D 107.8 . . ?
C23 C22 C20 118.1(3) . . ?
H22C C22 H22D 107.1 . . ?
C20 C22 H22C 107.8 . . ?
C20 C22 H22D 107.8 . . ?
O3 C20 C22 109.4(2) . . ?
O3 C20 C21 108.0(3) . . ?
O3 C20 C17 101.9(2) . . ?
C22 C20 C17 115.9(3) . . ?
C21 C20 C22 112.6(3) . . ?
C21 C20 C17 108.3(3) . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C20 C17 H17 106.2 . . ?
C20 C17 C16 113.6(2) . . ?
C20 C17 C13 120.6(2) . . ?
C16 C17 H17 106.2 . . ?
C13 C17 H17 106.2 . . ?
C13 C17 C16 102.9(2) . . ?
C17 C16 H16C 110.3 . . ?
C17 C16 H16D 110.3 . . ?
H16C C16 H16D 108.5 . . ?
C15 C16 C17 107.1(3) . . ?
C15 C16 H16C 110.3 . . ?
C15 C16 H16D 110.3 . . ?
C16 C15 H15C 110.8 . . ?
C16 C15 H15D 110.8 . . ?
C16 C15 C14 104.5(2) . . ?
H15C C15 H15D 108.9 . . ?
C14 C15 H15C 110.8 . . ?
C14 C15 H15D 110.8 . . ?
C15 C14 C13 99.8(2) . . ?
C15 C14 C18 105.2(3) . . ?
C15 C14 C8 116.8(3) . . ?
C18 C14 C13 111.5(3) . . ?
C18 C14 C8 112.5(3) . . ?
C8 C14 C13 110.3(2) . . ?
C17 C13 C14 103.2(2) . . ?
C17 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C12 C13 C17 119.3(3) . . ?
C12 C13 C14 110.8(2) . . ?
C12 C13 H13 107.6 . . ?
O2 C12 C13 112.3(2) . . ?
O2 C12 H12 109.6 . . ?
O2 C12 C11 105.0(2) . . ?
C13 C12 H12 109.6 . . ?
C13 C12 C11 110.8(2) . . ?
C11 C12 H12 109.6 . . ?
C12 C11 H11C 108.8 . . ?
C12 C11 H11D 108.8 . . ?
C12 C11 C9 113.8(2) . . ?
H11C C11 H11D 107.7 . . ?
C9 C11 H11C 108.8 . . ?
C9 C11 H11D 108.8 . . ?
C11 C9 H9 105.0 . . ?
C11 C9 C8 110.1(2) . . ?
C11 C9 C10 114.2(2) . . ?
C8 C9 H9 105.0 . . ?
C8 C9 C10 116.4(2) . . ?
C10 C9 H9 105.0 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C8 C19 H19D 109.5 . . ?
C8 C19 H19E 109.5 . . ?
C8 C19 H19F 109.5 . . ?
C14 C18 H18D 109.5 . . ?
C14 C18 H18E 109.5 . . ?
C14 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
H7A C7 H7B 107.7 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C6 C7 C8 113.2(3) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C6 H6B 109.8 . . ?
C7 C6 H6C 109.8 . . ?
H6B C6 H6C 108.3 . . ?
C5 C6 C7 109.4(3) . . ?
C5 C6 H6B 109.8 . . ?
C5 C6 H6C 109.8 . . ?
C6 C5 H5B 104.1 . . ?
C6 C5 C10 111.0(2) . . ?
C6 C5 C4 113.8(3) . . ?
C10 C5 H5B 104.1 . . ?
C4 C5 H5B 104.1 . . ?
C4 C5 C10 118.1(3) . . ?
C14 C8 C9 106.4(2) . . ?
C19 C8 C14 110.6(2) . . ?
C19 C8 C9 112.4(3) . . ?
C7 C8 C14 110.5(3) . . ?
C7 C8 C9 109.9(2) . . ?
C7 C8 C19 107.1(3) . . ?
C5 C10 C9 105.3(2) . . ?
C30 C10 C9 113.3(2) . . ?
C30 C10 C5 114.6(3) . . ?
C30 C10 C1 107.2(3) . . ?
C1 C10 C9 108.4(2) . . ?
C1 C10 C5 107.8(2) . . ?
C10 C30 H30D 109.5 . . ?
C10 C30 H30E 109.5 . . ?
C10 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C10 C1 H1B 109.0 . . ?
C10 C1 H1C 109.0 . . ?
H1B C1 H1C 107.8 . . ?
C2 C1 C10 112.9(3) . . ?
C2 C1 H1B 109.0 . . ?
C2 C1 H1C 109.0 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2B C2 H2C 108.0 . . ?
C3 C2 C1 110.9(3) . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
O1 C3 C2 110.3(3) . . ?
O1 C3 H3 107.3 . . ?
O1 C3 C4 110.9(3) . . ?
C2 C3 H3 107.3 . . ?
C2 C3 C4 113.6(3) . . ?
C4 C3 H3 107.3 . . ?
C3 C4 C5 107.2(2) . . ?
C3 C4 C29 111.1(3) . . ?
C3 C4 C28 107.7(3) . . ?
C29 C4 C5 114.2(3) . . ?
C28 C4 C5 108.4(3) . . ?
C28 C4 C29 108.0(3) . . ?
C4 C29 H29D 109.5 . . ?
C4 C29 H29E 109.5 . . ?
C4 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C4 C28 H28D 109.5 . . ?
C4 C28 H28E 109.5 . . ?
C4 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
O3 C31 O7 107.3(2) . . ?
O3 C31 H31 110.5 . . ?
O3 C31 C32 109.7(2) . . ?
O7 C31 H31 110.5 . . ?
O7 C31 C32 108.4(2) . . ?
C32 C31 H31 110.5 . . ?
O4 C32 C31 109.5(2) . . ?
O4 C32 H32 109.5 . . ?
O4 C32 C33 110.5(3) . . ?
C31 C32 H32 109.5 . . ?
C31 C32 C33 108.1(2) . . ?
C33 C32 H32 109.5 . . ?
O5 C33 C32 108.3(3) . . ?
O5 C33 H33 108.7 . . ?
O5 C33 C34 112.6(3) . . ?
C32 C33 H33 108.7 . . ?
C34 C33 C32 109.6(3) . . ?
C34 C33 H33 108.7 . . ?
O6 C34 C33 111.0(3) . . ?
O6 C34 H34 109.0 . . ?
O6 C34 C35 109.7(2) . . ?
C33 C34 H34 109.0 . . ?
C33 C34 C35 109.2(2) . . ?
C35 C34 H34 109.0 . . ?
O7 C35 C34 109.5(2) . . ?
O7 C35 H35 109.2 . . ?
O7 C35 C36 107.0(3) . . ?
C34 C35 H35 109.2 . . ?
C36 C35 C34 112.8(3) . . ?
C36 C35 H35 109.2 . . ?
O8 C36 C35 109.7(3) . . ?
O8 C36 H36C 109.7 . . ?
O8 C36 H36D 109.7 . . ?
C35 C36 H36C 109.7 . . ?
C35 C36 H36D 109.7 . . ?
H36C C36 H36D 108.2 . . ?

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
O1A C3A C4A C29A 67.2(4) . . . . ?
O1A C3A C4A C5A -175.5(3) . . . . ?
O1A C3A C4A C28A -50.8(4) . . . . ?
C2A C3A C4A C29A -166.8(3) . . . . ?
C2A C3A C4A C5A -49.5(4) . . . . ?
C2A C3A C4A C28A 75.3(4) . . . . ?
C2A C1A C10A C5A 55.0(3) . . . . ?
C2A C1A C10A C30A -68.3(3) . . . . ?
C2A C1A C10A C9A 168.7(3) . . . . ?
O2A C12A C13A C14A 173.0(2) . . . . ?
O2A C12A C13A C17A -67.3(4) . . . . ?
C3A C2A C1A C10A -58.1(4) . . . . ?
C3A C4A C5A C10A 51.1(4) . . . . ?
C3A C4A C5A C6A -178.3(3) . . . . ?
C4A C5A C10A C1A -53.5(4) . . . . ?
C4A C5A C10A C30A 66.5(4) . . . . ?
C4A C5A C10A C9A -168.5(3) . . . . ?
C4A C5A C6A C7A 163.3(3) . . . . ?
O7A C35A C36A O8A 59.0(3) . . . . ?
C29A C4A C5A C10A 167.4(3) . . . . ?
C29A C4A C5A C6A -61.9(4) . . . . ?
O6A C34A C35A O7A -177.2(2) . . . . ?
O6A C34A C35A C36A 64.9(3) . . . . ?
C5A C10A C9A C8A -55.0(4) . . . . ?
C5A C10A C9A C11A 174.8(3) . . . . ?
C5A C6A C7A C8A 57.3(4) . . . . ?
C28A C4A C5A C10A -72.1(4) . . . . ?
C28A C4A C5A C6A 58.6(4) . . . . ?
O5A C33A C34A O6A -64.3(3) . . . . ?
O5A C33A C34A C35A 174.4(3) . . . . ?
C1A C2A C3A O1A -177.8(3) . . . . ?
C1A C2A C3A C4A 54.8(4) . . . . ?
C1A C10A C9A C8A -168.7(3) . . . . ?
C1A C10A C9A C11A 61.0(3) . . . . ?
C30A C10A C9A C8A 70.8(3) . . . . ?
C30A C10A C9A C11A -59.5(3) . . . . ?
O4A C32A C33A O5A 63.1(3) . . . . ?
O4A C32A C33A C34A -176.6(2) . . . . ?
O4A C32A C31A O3A -62.3(3) . . . . ?
O4A C32A C31A O7A -179.1(2) . . . . ?
C10A C5A C6A C7A -62.7(4) . . . . ?
C10A C9A C8A C7A 49.8(4) . . . . ?
C10A C9A C8A C19A -69.1(4) . . . . ?
C10A C9A C8A C14A 169.0(3) . . . . ?
C10A C9A C11A C12A -168.9(3) . . . . ?
O1 C3 C4 C5 -178.8(3) . . . . ?
O1 C3 C4 C29 -53.3(4) . . . . ?
O1 C3 C4 C28 64.8(4) . . . . ?
C9A C8A C14A C13A 61.3(3) . . . . ?
C9A C8A C14A C18A -63.0(3) . . . . ?
C9A C8A C14A C15A 174.3(3) . . . . ?
C9A C11A C12A O2A -177.5(3) . . . . ?
C9A C11A C12A C13A -55.0(4) . . . . ?
O2 C12 C11 C9 -173.9(2) . . . . ?
C6A C5A C10A C1A 174.2(3) . . . . ?
C6A C5A C10A C30A -65.9(3) . . . . ?
C6A C5A C10A C9A 59.1(3) . . . . ?
C6A C7A C8A C9A -48.7(4) . . . . ?
C6A C7A C8A C19A 73.9(4) . . . . ?
C6A C7A C8A C14A -165.5(3) . . . . ?
O3 C20 C17 C16 163.7(3) . . . . ?
O3 C20 C17 C13 -73.4(3) . . . . ?
O3 C31 C32 O4 -61.2(3) . . . . ?
O3 C31 C32 C33 178.3(2) . . . . ?
C7A C8A C14A C13A 179.6(3) . . . . ?
C7A C8A C14A C18A 55.3(3) . . . . ?
C7A C8A C14A C15A -67.4(4) . . . . ?
O7 C31 C32 O4 -178.0(2) . . . . ?
O7 C31 C32 C33 61.5(3) . . . . ?
O7 C35 C36 O8 58.5(3) . . . . ?
C8A C9A C11A C12A 57.6(4) . . . . ?
C8A C14A C15A C16A -159.6(3) . . . . ?
O4 C32 C33 O5 59.1(3) . . . . ?
O4 C32 C33 C34 -177.7(2) . . . . ?
C19A C8A C14A C13A -62.1(3) . . . . ?
C19A C8A C14A C18A 173.6(3) . . . . ?
C19A C8A C14A C15A 50.9(4) . . . . ?
O5 C33 C34 O6 -62.9(3) . . . . ?
O5 C33 C34 C35 176.0(2) . . . . ?
C11A C9A C8A C7A -178.1(3) . . . . ?
C11A C9A C8A C19A 63.0(3) . . . . ?
C11A C9A C8A C14A -58.9(3) . . . . ?
C11A C12A C13A C14A 55.1(3) . . . . ?
C11A C12A C13A C17A 174.7(3) . . . . ?
O6 C34 C35 O7 -178.6(2) . . . . ?
O6 C34 C35 C36 62.4(3) . . . . ?
C12A C13A C14A C8A -60.1(3) . . . . ?
C12A C13A C14A C18A 65.0(3) . . . . ?
C12A C13A C14A C15A 176.9(3) . . . . ?
C12A C13A C17A C16A -157.8(3) . . . . ?
C12A C13A C17A C20A 76.5(4) . . . . ?
C13A C14A C15A C16A -40.5(3) . . . . ?
C13A C17A C20A O3A -71.2(3) . . . . ?
C13A C17A C20A C22A 47.6(4) . . . . ?
C13A C17A C20A C21A 174.4(3) . . . . ?
C14A C13A C17A C16A -34.9(3) . . . . ?
C14A C13A C17A C20A -160.5(3) . . . . ?
C18A C14A C15A C16A 74.7(3) . . . . ?
C16A C17A C20A O3A 167.3(2) . . . . ?
C16A C17A C20A C22A -74.0(3) . . . . ?
C16A C17A C20A C21A 52.8(3) . . . . ?
C15A C16A C17A C13A 9.5(3) . . . . ?
C15A C16A C17A C20A 140.1(3) . . . . ?
C17A C13A C14A C8A 170.0(2) . . . . ?
C17A C13A C14A C18A -64.9(3) . . . . ?
C17A C13A C14A C15A 46.9(3) . . . . ?
C17A C16A C15A C14A 19.8(4) . . . . ?
C24A C23A C22A C20A -90.1(4) . . . . ?
C23A C24A C25A C26A 176.2(4) . . . . ?
C23A C24A C25A C27A -2.2(7) . . . . ?
C23A C22A C20A O3A -83.7(3) . . . . ?
C23A C22A C20A C17A 162.5(3) . . . . ?
C23A C22A C20A C21A 37.8(4) . . . . ?
C20A O3A C31A O7A -90.9(3) . . . . ?
C20A O3A C31A C32A 151.0(2) . . . . ?
C25A C24A C23A C22A 146.6(4) . . . . ?
C32A C33A C34A O6A 173.8(2) . . . . ?
C32A C33A C34A C35A 52.5(3) . . . . ?
C33A C32A C31A O3A 177.1(2) . . . . ?
C33A C32A C31A O7A 60.3(3) . . . . ?
C33A C34A C35A O7A -54.9(3) . . . . ?
C33A C34A C35A C36A -172.8(3) . . . . ?
C34A C35A C36A O8A 179.7(3) . . . . ?
C35A O7A C31A O3A 179.6(2) . . . . ?
C35A O7A C31A C32A -63.6(3) . . . . ?
C31A O3A C20A C17A -177.4(2) . . . . ?
C31A O3A C20A C22A 62.5(3) . . . . ?
C31A O3A C20A C21A -62.0(3) . . . . ?
C31A O7A C35A C34A 60.7(3) . . . . ?
C31A O7A C35A C36A -177.8(2) . . . . ?
C31A C32A C33A O5A -175.6(2) . . . . ?
C31A C32A C33A C34A -55.4(3) . . . . ?
C27 C25 C24 C23 -1.9(9) . . . . ?
C26 C25 C24 C23 -175.8(5) . . . . ?
C25 C24 C23 C22 -174.5(5) . . . . ?
C24 C23 C22 C20 172.8(4) . . . . ?
C23 C22 C20 O3 175.5(3) . . . . ?
C23 C22 C20 C21 -64.4(4) . . . . ?
C23 C22 C20 C17 61.1(4) . . . . ?
C22 C20 C17 C16 -77.7(3) . . . . ?
C22 C20 C17 C13 45.2(4) . . . . ?
C20 O3 C31 O7 -98.1(3) . . . . ?
C20 O3 C31 C32 144.3(3) . . . . ?
C20 C17 C16 C15 141.3(3) . . . . ?
C20 C17 C13 C14 -162.6(3) . . . . ?
C20 C17 C13 C12 73.9(4) . . . . ?
C21 C20 C17 C16 50.0(4) . . . . ?
C21 C20 C17 C13 172.9(3) . . . . ?
C17 C16 C15 C14 20.1(3) . . . . ?
C17 C13 C12 O2 -70.0(4) . . . . ?
C17 C13 C12 C11 173.0(2) . . . . ?
C16 C17 C13 C14 -34.7(3) . . . . ?
C16 C17 C13 C12 -158.2(3) . . . . ?
C16 C15 C14 C13 -40.9(3) . . . . ?
C16 C15 C14 C18 74.8(3) . . . . ?
C16 C15 C14 C8 -159.7(3) . . . . ?
C15 C14 C13 C17 47.0(3) . . . . ?
C15 C14 C13 C12 175.9(3) . . . . ?
C15 C14 C8 C9 175.3(3) . . . . ?
C15 C14 C8 C19 52.9(3) . . . . ?
C15 C14 C8 C7 -65.4(3) . . . . ?
C14 C13 C12 O2 170.4(3) . . . . ?
C14 C13 C12 C11 53.4(3) . . . . ?
C13 C17 C16 C15 9.2(3) . . . . ?
C13 C14 C8 C9 62.3(3) . . . . ?
C13 C14 C8 C19 -60.1(3) . . . . ?
C13 C14 C8 C7 -178.4(2) . . . . ?
C13 C12 C11 C9 -52.5(3) . . . . ?
C12 C11 C9 C8 56.4(4) . . . . ?
C12 C11 C9 C10 -170.5(3) . . . . ?
C11 C9 C8 C14 -59.5(3) . . . . ?
C11 C9 C8 C19 61.6(3) . . . . ?
C11 C9 C8 C7 -179.2(3) . . . . ?
C11 C9 C10 C5 176.3(3) . . . . ?
C11 C9 C10 C30 -57.7(3) . . . . ?
C11 C9 C10 C1 61.1(3) . . . . ?
C9 C10 C1 C2 164.4(3) . . . . ?
C18 C14 C13 C17 -63.8(3) . . . . ?
C18 C14 C13 C12 65.1(3) . . . . ?
C18 C14 C8 C9 -62.8(3) . . . . ?
C18 C14 C8 C19 174.8(3) . . . . ?
C18 C14 C8 C7 56.4(3) . . . . ?
C7 C6 C5 C10 -65.1(4) . . . . ?
C7 C6 C5 C4 158.8(3) . . . . ?
C6 C7 C8 C14 -166.2(3) . . . . ?
C6 C7 C8 C9 -49.1(4) . . . . ?
C6 C7 C8 C19 73.3(3) . . . . ?
C6 C5 C10 C9 60.7(3) . . . . ?
C6 C5 C10 C30 -64.5(4) . . . . ?
C6 C5 C10 C1 176.3(3) . . . . ?
C6 C5 C4 C3 -176.6(3) . . . . ?
C6 C5 C4 C29 59.8(4) . . . . ?
C6 C5 C4 C28 -60.7(4) . . . . ?
C5 C10 C1 C2 51.0(4) . . . . ?
C8 C14 C13 C17 170.5(2) . . . . ?
C8 C14 C13 C12 -60.6(3) . . . . ?
C8 C9 C10 C5 -53.7(3) . . . . ?
C8 C9 C10 C30 72.3(3) . . . . ?
C8 C9 C10 C1 -168.9(3) . . . . ?
C8 C7 C6 C5 58.3(4) . . . . ?
C10 C9 C8 C14 168.5(2) . . . . ?
C10 C9 C8 C19 -70.3(3) . . . . ?
C10 C9 C8 C7 48.8(4) . . . . ?
C10 C5 C4 C3 50.6(4) . . . . ?
C10 C5 C4 C29 -73.0(4) . . . . ?
C10 C5 C4 C28 166.5(3) . . . . ?
C10 C1 C2 C3 -58.0(4) . . . . ?
C30 C10 C1 C2 -73.0(3) . . . . ?
C1 C2 C3 O1 -175.0(3) . . . . ?
C1 C2 C3 C4 59.8(4) . . . . ?
C2 C3 C4 C5 -53.9(4) . . . . ?
C2 C3 C4 C29 71.5(4) . . . . ?
C2 C3 C4 C28 -170.3(3) . . . . ?
C4 C5 C10 C9 -165.3(3) . . . . ?
C4 C5 C10 C30 69.5(4) . . . . ?
C4 C5 C10 C1 -49.8(4) . . . . ?
C31 O3 C20 C22 61.5(3) . . . . ?
C31 O3 C20 C21 -61.4(3) . . . . ?
C31 O3 C20 C17 -175.4(2) . . . . ?
C31 O7 C35 C34 62.9(3) . . . . ?
C31 O7 C35 C36 -174.5(3) . . . . ?
C31 C32 C33 O5 179.0(2) . . . . ?
C31 C32 C33 C34 -57.8(3) . . . . ?
C32 C33 C34 O6 176.5(2) . . . . ?
C32 C33 C34 C35 55.4(3) . . . . ?
C33 C34 C35 O7 -56.7(3) . . . . ?
C33 C34 C35 C36 -175.7(3) . . . . ?
C34 C35 C36 O8 178.9(3) . . . . ?
C35 O7 C31 O3 176.2(2) . . . . ?
C35 O7 C31 C32 -65.5(3) . . . . ?

_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_s268_0m
_database_code_depnum_ccdc_archive 'CCDC 1906492'
loop_
_audit_author_name
_audit_author_address
'Jinyao Chen'
;ECUST
China
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_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         'C36 H62 O8, 2(C2 H6 O), H2 O'
_chemical_formula_sum            'C40 H76 O11'
_chemical_formula_weight         733.00
_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                   11.77470(10)
_cell_length_b                   12.45640(10)
_cell_length_c                   14.17900(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.00
_cell_angle_gamma                90
_cell_volume                     2059.39(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    170
_cell_measurement_theta_max      66.074
_cell_measurement_theta_min      3.791
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0514 before and 0.0244 after correction. The Ratio of minimum to maximum transmission is 0.9082. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11355
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        66.179
_diffrn_reflns_theta_max         66.179
_diffrn_reflns_theta_min         3.791
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    0.825
_reflns_Friedel_fraction_max     0.825
_reflns_number_gt                6470
_reflns_number_total             6506
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 2782 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         6506
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+0.3475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.0997
_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. Restrained distances
 C39-C40 \\sim C38-C37
 with sigma of 0.02
3.a Free rotating group:
 O11(H11C)
3.b Ternary CH refined with riding coordinates:
 C31(H31), C35(H35), C32(H32), C3(H3), C5(H5A), C34(H34), C33(H33), C17(H17),
 C12(H12), C13(H13), C9(H9)
3.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C7(H7A,H7B), C2(H2A,H2B), C1(H1A,H1B), C6(H6A,H6B), C23(H23A,
 H23B), C22(H22A,H22B), C16(H16A,H16B), C15(H15A,H15B), C37(H37A,H37B)
3.d Aromatic/amide H refined with riding coordinates:
 C24(H24)
3.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C18(H18A,H18B,H18C), C29(H29A,H29B,H29C), C28(H28A,
 H28B,H28C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C)
3.f Idealised tetrahedral OH refined as rotating group:
 O6(H6), O2(H2), O4(H4), O5(H5), O1(H1), O8(H8), O9(H9A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.20411(14) 0.41512(13) 0.19548(11) 0.0365(3) Uani 1 1 d . . . . .
O7 O 0.38980(13) 0.43051(13) 0.17163(12) 0.0374(4) Uani 1 1 d . . . . .
O6 O 0.56279(15) 0.28661(17) 0.02018(14) 0.0491(4) Uani 1 1 d . . . . .
H6 H 0.5593 0.2773 -0.0388 0.074 Uiso 1 1 calc GR . . . .
O2 O 0.19807(19) 0.63007(15) 0.16809(18) 0.0601(6) Uani 1 1 d . . . . .
H2 H 0.2063 0.5639 0.1599 0.090 Uiso 1 1 calc GR . . . .
C10 C -0.05128(18) 0.93291(19) 0.23831(16) 0.0343(5) Uani 1 1 d . . . . .
O4 O 0.16564(15) 0.25473(15) 0.05284(15) 0.0493(5) Uani 1 1 d . . . . .
H4 H 0.1051 0.2873 0.0603 0.074 Uiso 1 1 calc GR . . . .
O5 O 0.32946(17) 0.25554(17) -0.07669(13) 0.0519(5) Uani 1 1 d . . . . .
H5 H 0.3603 0.1980 -0.0909 0.078 Uiso 1 1 calc GR . . . .
C31 C 0.29451(19) 0.35975(18) 0.16468(17) 0.0339(5) Uani 1 1 d . . . . .
H31 H 0.3139 0.2945 0.2048 0.041 Uiso 1 1 calc R . . . .
O1 O -0.23273(18) 1.21734(16) 0.12822(18) 0.0616(6) Uani 1 1 d . . . . .
H1 H -0.3005 1.2249 0.1015 0.092 Uiso 1 1 calc GR . . . .
C35 C 0.48937(19) 0.38196(19) 0.14275(17) 0.0372(5) Uani 1 1 d . . . . .
H35 H 0.5107 0.3178 0.1838 0.045 Uiso 1 1 calc R . . . .
C11 C 0.0788(2) 0.77153(19) 0.20619(18) 0.0392(5) Uani 1 1 d . . . . .
H11A H 0.0858 0.8072 0.1449 0.047 Uiso 1 1 calc R . . . .
H11B H 0.1442 0.7951 0.2532 0.047 Uiso 1 1 calc R . . . .
C32 C 0.25803(19) 0.32814(19) 0.06120(18) 0.0364(5) Uani 1 1 d . . . . .
H32 H 0.2343 0.3939 0.0230 0.044 Uiso 1 1 calc R . . . .
C3 C -0.2080(2) 1.1046(2) 0.1429(2) 0.0472(6) Uani 1 1 d . . . . .
H3 H -0.2633 1.0625 0.0972 0.057 Uiso 1 1 calc R . . . .
C5 C -0.17476(19) 0.9533(2) 0.26220(17) 0.0380(5) Uani 1 1 d . . . . .
H5A H -0.2255 0.9079 0.2159 0.046 Uiso 1 1 calc R . . . .
C34 C 0.46497(19) 0.3456(2) 0.03945(17) 0.0372(5) Uani 1 1 d . . . . .
H34 H 0.4544 0.4099 -0.0031 0.045 Uiso 1 1 calc R . . . .
C33 C 0.35855(19) 0.27537(19) 0.02226(16) 0.0356(5) Uani 1 1 d . . . . .
H33 H 0.3756 0.2053 0.0556 0.043 Uiso 1 1 calc R . . . .
C17 C 0.06264(19) 0.46794(18) 0.28705(16) 0.0337(5) Uani 1 1 d . . . . .
H17 H 0.0124 0.4429 0.2285 0.040 Uiso 1 1 calc R . . . .
C8 C -0.0528(2) 0.75027(19) 0.33414(16) 0.0359(5) Uani 1 1 d . . . . .
C12 C 0.0860(2) 0.65016(19) 0.19312(17) 0.0372(5) Uani 1 1 d . . . . .
H12 H 0.0267 0.6272 0.1395 0.045 Uiso 1 1 calc R . . . .
O8 O 0.55912(18) 0.55951(16) 0.10935(17) 0.0580(5) Uani 1 1 d . . . . .
H8 H 0.4998 0.5877 0.1252 0.087 Uiso 1 1 calc GR . . . .
C14 C -0.05111(19) 0.62594(19) 0.31420(16) 0.0351(5) Uani 1 1 d . . . . .
C7 C -0.1698(3) 0.7850(2) 0.3610(2) 0.0511(7) Uani 1 1 d . . . . .
H7A H -0.2315 0.7516 0.3160 0.061 Uiso 1 1 calc R . . . .
H7B H -0.1767 0.7577 0.4255 0.061 Uiso 1 1 calc R . . . .
C13 C 0.06571(18) 0.59233(18) 0.28326(15) 0.0308(4) Uani 1 1 d . . . . .
H13 H 0.1272 0.6163 0.3348 0.037 Uiso 1 1 calc R . . . .
C9 C -0.03400(18) 0.80802(17) 0.24029(15) 0.0320(5) Uani 1 1 d . . . . .
H9 H -0.0961 0.7798 0.1912 0.038 Uiso 1 1 calc R . . . .
C36 C 0.5840(2) 0.4640(2) 0.1612(2) 0.0484(6) Uani 1 1 d . . . . .
C20 C 0.17650(19) 0.40464(19) 0.29330(16) 0.0355(5) Uani 1 1 d . . . . .
C2 C -0.0888(2) 1.0868(2) 0.1183(2) 0.0483(6) Uani 1 1 d . . . . .
H2A H -0.0348 1.1356 0.1571 0.058 Uiso 1 1 calc R . . . .
H2B H -0.0878 1.1051 0.0504 0.058 Uiso 1 1 calc R . . . .
C1 C -0.0484(2) 0.9712(2) 0.13558(18) 0.0420(5) Uani 1 1 d . . . . .
H1A H 0.0310 0.9649 0.1207 0.050 Uiso 1 1 calc R . . . .
H1B H -0.0976 0.9234 0.0915 0.050 Uiso 1 1 calc R . . . .
C21 C 0.1533(2) 0.2861(2) 0.3102(2) 0.0464(6) Uani 1 1 d . . . . .
H21A H 0.0924 0.2604 0.2612 0.070 Uiso 1 1 calc GR . . . .
H21B H 0.1291 0.2772 0.3732 0.070 Uiso 1 1 calc GR . . . .
H21C H 0.2233 0.2446 0.3072 0.070 Uiso 1 1 calc GR . . . .
C6 C -0.1874(2) 0.9068(2) 0.3596(2) 0.0500(6) Uani 1 1 d . . . . .
H6A H -0.2648 0.9235 0.3753 0.060 Uiso 1 1 calc R . . . .
H6B H -0.1303 0.9404 0.4086 0.060 Uiso 1 1 calc R . . . .
C4 C -0.2229(2) 1.0705(2) 0.2454(2) 0.0455(6) Uani 1 1 d . . . . .
C23 C 0.3745(3) 0.3849(3) 0.4039(2) 0.0570(7) Uani 1 1 d . . . . .
H23A H 0.3491 0.3222 0.4385 0.068 Uiso 1 1 calc R . . . .
H23B H 0.4116 0.3580 0.3501 0.068 Uiso 1 1 calc R . . . .
C22 C 0.2709(2) 0.4532(2) 0.36589(18) 0.0417(5) Uani 1 1 d . . . . .
H22A H 0.2997 0.5182 0.3367 0.050 Uiso 1 1 calc R . . . .
H22B H 0.2348 0.4774 0.4212 0.050 Uiso 1 1 calc R . . . .
C19 C 0.0407(3) 0.7782(2) 0.41871(18) 0.0508(6) Uani 1 1 d . . . . .
H19A H 0.0300 0.7337 0.4738 0.076 Uiso 1 1 calc GR . . . .
H19B H 0.0345 0.8542 0.4352 0.076 Uiso 1 1 calc GR . . . .
H19C H 0.1167 0.7644 0.4006 0.076 Uiso 1 1 calc GR . . . .
C30 C 0.0436(2) 0.9935(2) 0.3033(2) 0.0452(6) Uani 1 1 d . . . . .
H30A H 0.0544 1.0647 0.2766 0.068 Uiso 1 1 calc GR . . . .
H30B H 0.1155 0.9530 0.3077 0.068 Uiso 1 1 calc GR . . . .
H30C H 0.0212 1.0012 0.3670 0.068 Uiso 1 1 calc GR . . . .
C25 C 0.5714(3) 0.4403(5) 0.4851(3) 0.0819(12) Uani 1 1 d . . . . .
C26 C 0.6358(4) 0.3563(8) 0.4388(5) 0.137(3) Uani 1 1 d . . . . .
H26A H 0.6704 0.3053 0.4870 0.206 Uiso 1 1 calc GR . . . .
H26B H 0.6962 0.3905 0.4083 0.206 Uiso 1 1 calc GR . . . .
H26C H 0.5829 0.3182 0.3907 0.206 Uiso 1 1 calc GR . . . .
C24 C 0.4590(3) 0.4492(3) 0.4697(2) 0.0652(8) Uani 1 1 d . . . . .
H24 H 0.4273 0.5038 0.5049 0.078 Uiso 1 1 calc R . . . .
C27 C 0.6441(4) 0.5131(8) 0.5518(4) 0.131(3) Uani 1 1 d . . . . .
H27A H 0.6971 0.5523 0.5168 0.196 Uiso 1 1 calc GR . . . .
H27B H 0.6879 0.4705 0.6025 0.196 Uiso 1 1 calc GR . . . .
H27C H 0.5950 0.5641 0.5798 0.196 Uiso 1 1 calc GR . . . .
C16 C -0.0028(2) 0.4454(2) 0.37334(19) 0.0446(6) Uani 1 1 d . . . . .
H16A H -0.0644 0.3921 0.3557 0.054 Uiso 1 1 calc R . . . .
H16B H 0.0505 0.4167 0.4277 0.054 Uiso 1 1 calc R . . . .
C18 C -0.1516(2) 0.5911(2) 0.2387(2) 0.0486(6) Uani 1 1 d . . . . .
H18A H -0.2241 0.5997 0.2645 0.073 Uiso 1 1 calc GR . . . .
H18B H -0.1418 0.5156 0.2219 0.073 Uiso 1 1 calc GR . . . .
H18C H -0.1527 0.6358 0.1817 0.073 Uiso 1 1 calc GR . . . .
C29 C -0.1686(3) 1.1524(3) 0.3186(2) 0.0597(7) Uani 1 1 d . . . . .
H29A H -0.0878 1.1627 0.3110 0.089 Uiso 1 1 calc GR . . . .
H29B H -0.1738 1.1260 0.3829 0.089 Uiso 1 1 calc GR . . . .
H29C H -0.2093 1.2210 0.3086 0.089 Uiso 1 1 calc GR . . . .
C15 C -0.0538(3) 0.5521(2) 0.4004(2) 0.0509(7) Uani 1 1 d . . . . .
H15A H -0.0076 0.5828 0.4578 0.061 Uiso 1 1 calc R . . . .
H15B H -0.1335 0.5419 0.4136 0.061 Uiso 1 1 calc R . . . .
C28 C -0.3532(3) 1.0684(3) 0.2497(3) 0.0672(9) Uani 1 1 d . . . . .
H28A H -0.3866 1.1381 0.2294 0.101 Uiso 1 1 calc GR . . . .
H28B H -0.3667 1.0536 0.3151 0.101 Uiso 1 1 calc GR . . . .
H28C H -0.3891 1.0120 0.2074 0.101 Uiso 1 1 calc GR . . . .
H36A H 0.654(3) 0.438(3) 0.146(2) 0.053(8) Uiso 1 1 d . . . . .
H36B H 0.595(3) 0.479(3) 0.228(3) 0.055(9) Uiso 1 1 d . . . . .
O9 O 0.4083(2) 0.7162(2) 0.16391(17) 0.0660(6) Uani 1 1 d . . . . .
H9A H 0.3419 0.6957 0.1707 0.099 Uiso 1 1 calc GR . . . .
C39 C 0.6979(4) 0.5231(4) 0.8330(3) 0.0915(13) Uani 1 1 d D . . . .
H39A H 0.7489 0.4822 0.7973 0.137 Uiso 1 1 calc GR . . . .
H39B H 0.7137 0.5999 0.8279 0.137 Uiso 1 1 calc GR . . . .
H39C H 0.6179 0.5086 0.8067 0.137 Uiso 1 1 calc GR . . . .
C37 C 0.4606(8) 0.7679(6) 0.2500(5) 0.137(3) Uani 1 1 d D . . . .
H37A H 0.5270 0.8098 0.2345 0.165 Uiso 1 1 calc R . . . .
H37B H 0.4046 0.8200 0.2694 0.165 Uiso 1 1 calc R . . . .
C38 C 0.4972(9) 0.7057(8) 0.3260(6) 0.170(4) Uani 1 1 d D . . . .
H38A H 0.5218 0.7514 0.3814 0.254 Uiso 1 1 calc GR . . . .
H38B H 0.5619 0.6617 0.3123 0.254 Uiso 1 1 calc GR . . . .
H38C H 0.4346 0.6590 0.3397 0.254 Uiso 1 1 calc GR . . . .
O11 O 0.94870(19) 0.3451(2) 0.06374(19) 0.0659(6) Uani 1 1 d . . . . .
H11C H 0.8907 0.3132 0.0800 0.099 Uiso 1 1 d G . . . .
C40 C 0.7177(4) 0.4907(4) 0.9337(4) 0.0879(13) Uani 1 1 d D . . . .
H11D H 0.918(3) 0.401(4) 0.048(3) 0.069(11) Uiso 1 1 d . . . . .
H40A H 0.639(5) 0.522(6) 0.965(4) 0.14(2) Uiso 1 1 d . . . . .
O10 O 0.8210(3) 0.5277(2) 0.9843(2) 0.0803(8) Uani 1 1 d . . . . .
H10 H 0.819(6) 0.587(6) 0.966(5) 0.13(2) Uiso 1 1 d . . . . .
H40B H 0.728(4) 0.411(4) 0.942(3) 0.091(13) Uiso 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
O3 C31 1.389(3) . ?
O3 C20 1.474(3) . ?
O7 C31 1.419(3) . ?
O7 C35 1.429(3) . ?
O6 C34 1.424(3) . ?
O2 C12 1.435(3) . ?
C10 C5 1.559(3) . ?
C10 C9 1.569(3) . ?
C10 C1 1.538(3) . ?
C10 C30 1.543(3) . ?
O4 C32 1.413(3) . ?
O5 C33 1.419(3) . ?
C31 C32 1.522(3) . ?
O1 C3 1.444(3) . ?
C35 C34 1.522(3) . ?
C35 C36 1.507(3) . ?
C11 C12 1.527(3) . ?
C11 C9 1.543(3) . ?
C32 C33 1.523(3) . ?
C3 C2 1.510(4) . ?
C3 C4 1.547(4) . ?
C5 C6 1.524(4) . ?
C5 C4 1.571(3) . ?
C34 C33 1.520(3) . ?
C17 C13 1.551(3) . ?
C17 C20 1.547(3) . ?
C17 C16 1.559(3) . ?
C8 C14 1.575(3) . ?
C8 C7 1.542(3) . ?
C8 C9 1.555(3) . ?
C8 C19 1.550(3) . ?
C12 C13 1.515(3) . ?
O8 C36 1.408(4) . ?
C14 C13 1.558(3) . ?
C14 C18 1.544(3) . ?
C14 C15 1.534(3) . ?
C7 C6 1.531(4) . ?
C20 C21 1.527(3) . ?
C20 C22 1.531(3) . ?
C2 C1 1.525(4) . ?
C4 C29 1.531(4) . ?
C4 C28 1.544(4) . ?
C23 C22 1.523(4) . ?
C23 C24 1.498(5) . ?
C25 C26 1.495(8) . ?
C25 C24 1.316(5) . ?
C25 C27 1.491(8) . ?
C16 C15 1.529(4) . ?
O9 C37 1.441(7) . ?
C39 C40 1.471(7) . ?
C37 C38 1.349(10) . ?
C40 O10 1.401(6) . ?

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
C31 O3 C20 122.08(17) . . ?
C31 O7 C35 112.93(17) . . ?
C5 C10 C9 106.29(18) . . ?
C1 C10 C5 107.42(18) . . ?
C1 C10 C9 107.74(18) . . ?
C1 C10 C30 107.7(2) . . ?
C30 C10 C5 114.21(19) . . ?
C30 C10 C9 113.14(19) . . ?
O3 C31 O7 107.63(17) . . ?
O3 C31 C32 107.80(18) . . ?
O7 C31 C32 109.98(18) . . ?
O7 C35 C34 110.44(18) . . ?
O7 C35 C36 106.2(2) . . ?
C36 C35 C34 113.9(2) . . ?
C12 C11 C9 113.24(19) . . ?
O4 C32 C31 111.0(2) . . ?
O4 C32 C33 108.56(19) . . ?
C31 C32 C33 109.37(18) . . ?
O1 C3 C2 106.5(2) . . ?
O1 C3 C4 110.8(2) . . ?
C2 C3 C4 114.1(2) . . ?
C10 C5 C4 116.5(2) . . ?
C6 C5 C10 110.26(19) . . ?
C6 C5 C4 114.3(2) . . ?
O6 C34 C35 106.78(18) . . ?
O6 C34 C33 110.1(2) . . ?
C33 C34 C35 111.51(19) . . ?
O5 C33 C32 109.92(18) . . ?
O5 C33 C34 109.8(2) . . ?
C34 C33 C32 111.01(19) . . ?
C13 C17 C16 102.91(19) . . ?
C20 C17 C13 119.14(18) . . ?
C20 C17 C16 112.46(19) . . ?
C7 C8 C14 110.8(2) . . ?
C7 C8 C9 108.65(19) . . ?
C7 C8 C19 108.0(2) . . ?
C9 C8 C14 107.12(17) . . ?
C19 C8 C14 109.54(19) . . ?
C19 C8 C9 112.8(2) . . ?
O2 C12 C11 105.74(19) . . ?
O2 C12 C13 112.6(2) . . ?
C13 C12 C11 110.52(19) . . ?
C13 C14 C8 110.39(18) . . ?
C18 C14 C8 111.93(19) . . ?
C18 C14 C13 110.53(19) . . ?
C15 C14 C8 116.4(2) . . ?
C15 C14 C13 100.39(18) . . ?
C15 C14 C18 106.6(2) . . ?
C6 C7 C8 113.5(2) . . ?
C17 C13 C14 103.46(17) . . ?
C12 C13 C17 120.77(19) . . ?
C12 C13 C14 111.03(18) . . ?
C11 C9 C10 113.68(18) . . ?
C11 C9 C8 111.27(18) . . ?
C8 C9 C10 116.13(18) . . ?
O8 C36 C35 112.8(2) . . ?
O3 C20 C17 101.77(17) . . ?
O3 C20 C21 107.54(19) . . ?
O3 C20 C22 111.29(18) . . ?
C21 C20 C17 109.21(19) . . ?
C21 C20 C22 114.0(2) . . ?
C22 C20 C17 112.30(19) . . ?
C3 C2 C1 112.4(2) . . ?
C2 C1 C10 113.4(2) . . ?
C5 C6 C7 111.0(2) . . ?
C3 C4 C5 108.2(2) . . ?
C29 C4 C3 111.2(2) . . ?
C29 C4 C5 114.1(2) . . ?
C29 C4 C28 108.0(3) . . ?
C28 C4 C3 106.6(2) . . ?
C28 C4 C5 108.5(2) . . ?
C24 C23 C22 110.6(3) . . ?
C23 C22 C20 119.2(2) . . ?
C24 C25 C26 123.1(5) . . ?
C24 C25 C27 121.9(5) . . ?
C27 C25 C26 115.0(4) . . ?
C25 C24 C23 128.6(4) . . ?
C15 C16 C17 107.2(2) . . ?
C16 C15 C14 105.6(2) . . ?
C38 C37 O9 118.1(6) . . ?
O10 C40 C39 114.6(4) . . ?

_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_sc263_183_32_13_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1906505'
loop_
_audit_author_name
_audit_author_address
'Jinyao Chen'
;ECUST
China
;
_audit_update_record             
;
2019-08-19 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;
_audit_creation_date             2019-08-19
_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         'C3 H8 O, C36 H62 O8, 2(H2 O)'
_chemical_formula_sum            'C39 H74 O11'
_chemical_formula_weight         718.98
_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                   11.5408(18)
_cell_length_b                   12.3313(17)
_cell_length_c                   14.1447(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.908(7)
_cell_angle_gamma                90
_cell_volume                     2002.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    170.21
_cell_measurement_theta_max      66.129
_cell_measurement_theta_min      29.192
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1350 before and 0.0824 after correction. The Ratio of minimum to maximum transmission is 0.8334. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32854
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.251
_diffrn_reflns_theta_max         67.251
_diffrn_reflns_theta_min         3.141
_diffrn_ambient_temperature      170.21
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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         0.895
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                6178
_reflns_number_total             7103
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 2409 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7103
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+0.2590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H37A,H37B,H37C} of C37, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H39D,H39E,H39F} of C39A, {H37D,H37E,H37F} of C37A, {H39A,
  H39B,H39C} of C39, {H18A,H18B,H18C} of C18, {H21A,H21B,H21C} of C21, {H19A,
  H19B,H19C} of C19, {H27A,H27B,H27C} of C27, {H26A,H26B,H26C} of C26, {H28A,
  H28B,H28C} of C28, {H30A,H30B,H30C} of C30, {H29A,H29B,H29C} of C29
2. Restrained distances
 O9-C38 \\sim O9-C38A
 with sigma of 0.02
 O9-C37 \\sim O9-C39
 with sigma of 0.02
 C38-C37 \\sim C38-C39
 with sigma of 0.02
3. Rigid bond restraints
 C37, C38, C39, C37A, C38A, C39A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C37A \\sim C38A \\sim C39A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Same fragment restrains
{O9, C37A, C38A, C39A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O9, C37, C38, C39}
6. Others
 Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38A)=Sof(H38A)=Sof(C39A)=
 Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C38(H38), C38A(H38A), C3(H3), C5(H5A), C9(H9), C12(H12), C13(H13), C17(H17),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B), C11(H11A,H11B), C15(H15A,
 H15B), C16(H16A,H16B), C22(H22A,H22B), C23(H23A,H23B), C36(H36A,H36B)
7.c Aromatic/amide H refined with riding coordinates:
 C24(H24)
7.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C37A(H37D,H37E,H37F), C39A(H39D,
 H39E,H39F), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C)
7.e Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O2(H2), O5(H5), O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
O9 O 0.9064(3) 0.5771(2) 0.6606(2) 0.0510(7) Uani 1 1 d D . . . .
C37 C 1.0259(9) 0.6255(13) 0.7962(9) 0.085(4) Uani 0.582(16) 1 d D U P A 1
H37A H 1.0328 0.5493 0.8156 0.102 Uiso 0.582(16) 1 calc GR . P A 1
H37B H 1.0350 0.6719 0.8528 0.102 Uiso 0.582(16) 1 calc GR . P A 1
H37C H 1.0868 0.6428 0.7552 0.102 Uiso 0.582(16) 1 calc GR . P A 1
C38 C 0.9084(9) 0.6446(7) 0.7429(6) 0.054(2) Uani 0.582(16) 1 d D U P A 1
H38 H 0.8450 0.6236 0.7825 0.065 Uiso 0.582(16) 1 calc R . P A 1
C39 C 0.8898(18) 0.7601(9) 0.7049(11) 0.063(3) Uani 0.582(16) 1 d D U P A 1
H39A H 0.9464 0.7757 0.6596 0.095 Uiso 0.582(16) 1 calc GR . P A 1
H39B H 0.9004 0.8116 0.7579 0.095 Uiso 0.582(16) 1 calc GR . P A 1
H39C H 0.8107 0.7670 0.6730 0.095 Uiso 0.582(16) 1 calc GR . P A 1
H9A H 0.836(5) 0.559(5) 0.659(4) 0.078(19) Uiso 1 1 d . . . . .
C37A C 0.973(2) 0.5931(15) 0.8292(10) 0.095(5) Uani 0.418(16) 1 d D U P A 2
H37D H 1.0038 0.5196 0.8222 0.143 Uiso 0.418(16) 1 calc GR . P A 2
H37E H 0.8951 0.5890 0.8499 0.143 Uiso 0.418(16) 1 calc GR . P A 2
H37F H 1.0249 0.6327 0.8768 0.143 Uiso 0.418(16) 1 calc GR . P A 2
C38A C 0.9682(15) 0.6517(10) 0.7349(8) 0.058(3) Uani 0.418(16) 1 d D U P A 2
H38A H 1.0495 0.6644 0.7188 0.069 Uiso 0.418(16) 1 calc R . P A 2
C39A C 0.908(3) 0.7583(16) 0.7383(18) 0.079(5) Uani 0.418(16) 1 d D U P A 2
H39D H 0.9243 0.8025 0.6837 0.118 Uiso 0.418(16) 1 calc GR . P A 2
H39E H 0.9350 0.7960 0.7973 0.118 Uiso 0.418(16) 1 calc GR . P A 2
H39F H 0.8233 0.7463 0.7360 0.118 Uiso 0.418(16) 1 calc GR . P A 2
O1 O 0.2689(3) 1.0957(2) 0.6275(2) 0.0470(7) Uani 1 1 d . . . . .
H1 H 0.216(5) 1.103(5) 0.596(4) 0.063(17) Uiso 1 1 d . . . . .
O2 O 0.6904(2) 0.4942(2) 0.6541(2) 0.0459(7) Uani 1 1 d . . . . .
H2 H 0.701(2) 0.431(5) 0.656(4) 0.069 Uiso 1 1 calc GR . . . .
O3 O 0.70566(19) 0.28432(17) 0.69988(15) 0.0300(5) Uani 1 1 d . . . . .
O4 O 0.6665(2) 0.1255(2) 0.5579(2) 0.0432(6) Uani 1 1 d . . . . .
H4 H 0.612(5) 0.159(4) 0.561(4) 0.059(15) Uiso 1 1 d . . . . .
O5 O 0.8343(2) 0.1294(2) 0.42475(17) 0.0459(6) Uani 1 1 d . . . . .
H5 H 0.846(5) 0.068(5) 0.4110(12) 0.069 Uiso 1 1 calc GR . . . .
O6 O 1.0704(2) 0.1544(3) 0.5185(2) 0.0470(7) Uani 1 1 d . . . . .
H6 H 1.066(3) 0.139(3) 0.470(3) 0.032(11) Uiso 1 1 d . . . . .
O7 O 0.89451(18) 0.29815(18) 0.67432(15) 0.0312(5) Uani 1 1 d . . . . .
O8 O 1.0705(2) 0.4251(2) 0.6083(2) 0.0473(6) Uani 1 1 d . . . . .
H8 H 1.017(5) 0.457(3) 0.627(3) 0.071 Uiso 1 1 calc GR . . . .
O10 O 0.4516(3) 0.2252(3) 0.5724(2) 0.0495(7) Uani 1 1 d . . . . .
H10A H 0.393(5) 0.186(5) 0.583(4) 0.068(16) Uiso 1 1 d . . . . .
H10B H 0.423(4) 0.286(5) 0.552(3) 0.055(13) Uiso 1 1 d . . . . .
O11 O 0.6904(4) -0.0948(3) 0.5024(3) 0.0697(10) Uani 1 1 d . . . . .
H11C H 0.677(7) -0.033(8) 0.516(6) 0.12(3) Uiso 1 1 d . . . . .
H11D H 0.768(16) -0.101(16) 0.501(13) 0.32(9) Uiso 1 1 d . . . . .
C1 C 0.4508(3) 0.8434(3) 0.6270(2) 0.0375(8) Uani 1 1 d . . . . .
H1A H 0.5295 0.8340 0.6062 0.045 Uiso 1 1 calc R . . . .
H1B H 0.3970 0.7949 0.5878 0.045 Uiso 1 1 calc R . . . .
C2 C 0.4120(3) 0.9608(3) 0.6096(3) 0.0401(8) Uani 1 1 d . . . . .
H2A H 0.4703 1.0098 0.6434 0.048 Uiso 1 1 calc R . . . .
H2B H 0.4090 0.9768 0.5408 0.048 Uiso 1 1 calc R . . . .
C3 C 0.2945(3) 0.9832(3) 0.6426(3) 0.0373(8) Uani 1 1 d . . . . .
H3 H 0.2350 0.9400 0.6022 0.045 Uiso 1 1 calc R . . . .
C4 C 0.2857(3) 0.9534(3) 0.7474(3) 0.0347(7) Uani 1 1 d . . . . .
C5 C 0.3322(3) 0.8355(3) 0.7637(2) 0.0316(7) Uani 1 1 d . . . . .
H5A H 0.2766 0.7892 0.7226 0.038 Uiso 1 1 calc R . . . .
C6 C 0.3251(3) 0.7935(3) 0.8645(2) 0.0403(8) Uani 1 1 d . . . . .
H6A H 0.3864 0.8285 0.9083 0.048 Uiso 1 1 calc R . . . .
H6B H 0.2486 0.8130 0.8855 0.048 Uiso 1 1 calc R . . . .
C7 C 0.3406(3) 0.6709(3) 0.8694(3) 0.0406(8) Uani 1 1 d . . . . .
H7A H 0.2743 0.6364 0.8306 0.049 Uiso 1 1 calc R . . . .
H7B H 0.3381 0.6472 0.9360 0.049 Uiso 1 1 calc R . . . .
C8 C 0.4540(3) 0.6311(3) 0.8345(2) 0.0310(7) Uani 1 1 d . . . . .
C9 C 0.4673(3) 0.6836(2) 0.7361(2) 0.0272(6) Uani 1 1 d . . . . .
H9 H 0.4000 0.6550 0.6931 0.033 Uiso 1 1 calc R . . . .
C10 C 0.4536(3) 0.8097(3) 0.7312(2) 0.0290(7) Uani 1 1 d . . . . .
C11 C 0.5752(3) 0.6411(3) 0.6941(2) 0.0333(7) Uani 1 1 d . . . . .
H11A H 0.5771 0.6721 0.6297 0.040 Uiso 1 1 calc R . . . .
H11B H 0.6454 0.6669 0.7339 0.040 Uiso 1 1 calc R . . . .
C12 C 0.5803(3) 0.5180(3) 0.6872(2) 0.0314(7) Uani 1 1 d . . . . .
H12 H 0.5166 0.4921 0.6393 0.038 Uiso 1 1 calc R . . . .
C13 C 0.5664(3) 0.4661(3) 0.7825(2) 0.0270(6) Uani 1 1 d . . . . .
H13 H 0.6321 0.4931 0.8280 0.032 Uiso 1 1 calc R . . . .
C14 C 0.4522(3) 0.5050(3) 0.8206(2) 0.0291(7) Uani 1 1 d . . . . .
C15 C 0.4540(3) 0.4363(3) 0.9105(3) 0.0408(8) Uani 1 1 d . . . . .
H15A H 0.3748 0.4301 0.9310 0.049 Uiso 1 1 calc R . . . .
H15B H 0.5063 0.4688 0.9628 0.049 Uiso 1 1 calc R . . . .
C16 C 0.4994(3) 0.3248(3) 0.8831(2) 0.0353(7) Uani 1 1 d . . . . .
H16A H 0.4338 0.2735 0.8696 0.042 Uiso 1 1 calc R . . . .
H16B H 0.5534 0.2951 0.9357 0.042 Uiso 1 1 calc R . . . .
C17 C 0.5635(3) 0.3417(3) 0.7934(2) 0.0291(6) Uani 1 1 d . . . . .
H17 H 0.5122 0.3123 0.7381 0.035 Uiso 1 1 calc R . . . .
C18 C 0.3457(3) 0.4672(3) 0.7543(3) 0.0402(8) Uani 1 1 d . . . . .
H18A H 0.3425 0.5070 0.6941 0.060 Uiso 1 1 calc GR . . . .
H18B H 0.2745 0.4812 0.7845 0.060 Uiso 1 1 calc GR . . . .
H18C H 0.3522 0.3894 0.7420 0.060 Uiso 1 1 calc GR . . . .
C19 C 0.5540(3) 0.6628(3) 0.9096(2) 0.0405(8) Uani 1 1 d . . . . .
H19A H 0.6288 0.6493 0.8845 0.061 Uiso 1 1 calc GR . . . .
H19B H 0.5494 0.6194 0.9671 0.061 Uiso 1 1 calc GR . . . .
H19C H 0.5478 0.7399 0.9250 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.6790(3) 0.2793(3) 0.7988(2) 0.0305(7) Uani 1 1 d . . . . .
C21 C 0.6581(3) 0.1609(3) 0.8216(3) 0.0389(8) Uani 1 1 d . . . . .
H21A H 0.5989 0.1308 0.7742 0.058 Uiso 1 1 calc GR . . . .
H21B H 0.6311 0.1553 0.8849 0.058 Uiso 1 1 calc GR . . . .
H21C H 0.7309 0.1202 0.8205 0.058 Uiso 1 1 calc GR . . . .
C22 C 0.7737(3) 0.3338(3) 0.8654(2) 0.0347(7) Uani 1 1 d . . . . .
H22A H 0.8042 0.3956 0.8307 0.042 Uiso 1 1 calc R . . . .
H22B H 0.7362 0.3646 0.9193 0.042 Uiso 1 1 calc R . . . .
C23 C 0.8773(3) 0.2665(3) 0.9065(3) 0.0436(9) Uani 1 1 d . . . . .
H23A H 0.8502 0.2069 0.9456 0.052 Uiso 1 1 calc R . . . .
H23B H 0.9165 0.2340 0.8543 0.052 Uiso 1 1 calc R . . . .
C24 C 0.9616(3) 0.3367(4) 0.9665(3) 0.0490(9) Uani 1 1 d . . . . .
H24 H 0.9274 0.3940 0.9989 0.059 Uiso 1 1 calc R . . . .
C25 C 1.0754(3) 0.3309(4) 0.9809(3) 0.0561(11) Uani 1 1 d . . . . .
C26 C 1.1454(4) 0.4128(6) 1.0403(4) 0.0825(17) Uani 1 1 d . . . . .
H26A H 1.1931 0.4548 1.0000 0.124 Uiso 1 1 calc GR . . . .
H26B H 1.1962 0.3755 1.0897 0.124 Uiso 1 1 calc GR . . . .
H26C H 1.0929 0.4616 1.0700 0.124 Uiso 1 1 calc GR . . . .
C27 C 1.1446(5) 0.2450(6) 0.9378(5) 0.092(2) Uani 1 1 d . . . . .
H27A H 1.0930 0.2015 0.8934 0.138 Uiso 1 1 calc GR . . . .
H27B H 1.1815 0.1980 0.9882 0.138 Uiso 1 1 calc GR . . . .
H27C H 1.2049 0.2790 0.9038 0.138 Uiso 1 1 calc GR . . . .
C28 C 0.1561(3) 0.9557(3) 0.7618(4) 0.0535(10) Uani 1 1 d . . . . .
H28A H 0.1233 1.0266 0.7425 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.1466 0.9432 0.8290 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.1152 0.8988 0.7232 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.3470(4) 1.0373(3) 0.8135(3) 0.0450(9) Uani 1 1 d . . . . .
H29A H 0.4287 1.0431 0.8010 0.067 Uiso 1 1 calc GR . . . .
H29B H 0.3431 1.0152 0.8797 0.067 Uiso 1 1 calc GR . . . .
H29C H 0.3088 1.1078 0.8026 0.067 Uiso 1 1 calc GR . . . .
C30 C 0.5560(3) 0.8704(3) 0.7859(3) 0.0378(8) Uani 1 1 d . . . . .
H30A H 0.6274 0.8276 0.7848 0.057 Uiso 1 1 calc GR . . . .
H30B H 0.5398 0.8813 0.8519 0.057 Uiso 1 1 calc GR . . . .
H30C H 0.5661 0.9409 0.7559 0.057 Uiso 1 1 calc GR . . . .
C31 C 0.7974(3) 0.2267(3) 0.6676(2) 0.0285(6) Uani 1 1 d . . . . .
H31 H 0.8151 0.1601 0.7069 0.034 Uiso 1 1 calc R . . . .
C32 C 0.7616(3) 0.1974(3) 0.5650(2) 0.0318(7) Uani 1 1 d . . . . .
H32 H 0.7392 0.2649 0.5284 0.038 Uiso 1 1 calc R . . . .
C33 C 0.8627(3) 0.1440(3) 0.5236(2) 0.0335(7) Uani 1 1 d . . . . .
H33 H 0.8780 0.0717 0.5543 0.040 Uiso 1 1 calc R . . . .
C34 C 0.9718(3) 0.2132(3) 0.5400(2) 0.0331(7) Uani 1 1 d . . . . .
H34 H 0.9626 0.2790 0.4987 0.040 Uiso 1 1 calc R . . . .
C35 C 0.9950(3) 0.2477(3) 0.6429(2) 0.0310(7) Uani 1 1 d . . . . .
H35 H 1.0144 0.1819 0.6827 0.037 Uiso 1 1 calc R . . . .
C36 C 1.0929(3) 0.3288(3) 0.6614(3) 0.0391(8) Uani 1 1 d . . . . .
H36A H 1.1031 0.3468 0.7300 0.047 Uiso 1 1 calc R . . . .
H36B H 1.1663 0.2959 0.6446 0.047 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
O9 C38 1.429(8) . ?
O9 H9A 0.84(6) . ?
O9 C38A 1.518(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.501(12) . ?
C38 H38 1.0000 . ?
C38 C39 1.529(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C37A C38A 1.513(16) . ?
C38A H38A 1.0000 . ?
C38A C39A 1.493(17) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
O1 H1 0.72(6) . ?
O1 C3 1.430(4) . ?
O2 H2 0.79(6) . ?
O2 C12 1.428(4) . ?
O3 C20 1.465(4) . ?
O3 C31 1.390(4) . ?
O4 H4 0.75(5) . ?
O4 C32 1.407(4) . ?
O5 H5 0.80(6) . ?
O5 C33 1.414(4) . ?
O6 H6 0.71(4) . ?
O6 C34 1.409(4) . ?
O7 C31 1.422(4) . ?
O7 C35 1.427(4) . ?
O8 H8 0.80(6) . ?
O8 C36 1.415(5) . ?
O10 H10A 0.86(6) . ?
O10 H10B 0.85(6) . ?
O11 H11C 0.81(9) . ?
O11 H11D 0.90(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.527(5) . ?
C1 C10 1.529(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.504(5) . ?
C3 H3 1.0000 . ?
C3 C4 1.542(5) . ?
C4 C5 1.559(5) . ?
C4 C28 1.531(5) . ?
C4 C29 1.520(5) . ?
C5 H5A 1.0000 . ?
C5 C6 1.528(5) . ?
C5 C10 1.551(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.522(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(5) . ?
C8 C9 1.558(4) . ?
C8 C14 1.567(5) . ?
C8 C19 1.536(5) . ?
C9 H9 1.0000 . ?
C9 C10 1.564(4) . ?
C9 C11 1.526(4) . ?
C10 C30 1.539(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.523(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.516(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.550(4) . ?
C13 C17 1.543(5) . ?
C14 C15 1.526(5) . ?
C14 C18 1.540(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.535(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.548(4) . ?
C17 H17 1.0000 . ?
C17 C20 1.534(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.519(5) . ?
C20 C22 1.524(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.522(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.497(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.310(6) . ?
C25 C26 1.496(8) . ?
C25 C27 1.494(8) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.511(5) . ?
C32 H32 1.0000 . ?
C32 C33 1.510(5) . ?
C33 H33 1.0000 . ?
C33 C34 1.518(5) . ?
C34 H34 1.0000 . ?
C34 C35 1.514(5) . ?
C35 H35 1.0000 . ?
C35 C36 1.511(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
C38 O9 H9A 96(4) . . ?
C38A O9 H9A 124(4) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
O9 C38 C37 104.8(7) . . ?
O9 C38 H38 110.7 . . ?
O9 C38 C39 105.4(8) . . ?
C37 C38 H38 110.7 . . ?
C37 C38 C39 114.2(12) . . ?
C39 C38 H38 110.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C38A C37A H37D 109.5 . . ?
C38A C37A H37E 109.5 . . ?
C38A C37A H37F 109.5 . . ?
O9 C38A H38A 108.8 . . ?
C37A C38A O9 107.1(10) . . ?
C37A C38A H38A 108.8 . . ?
C39A C38A O9 111.5(13) . . ?
C39A C38A C37A 111.6(18) . . ?
C39A C38A H38A 108.8 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C3 O1 H1 111(5) . . ?
C12 O2 H2 109.5 . . ?
C31 O3 C20 122.3(2) . . ?
C32 O4 H4 107(4) . . ?
C33 O5 H5 109.5 . . ?
C34 O6 H6 111(3) . . ?
C31 O7 C35 111.7(2) . . ?
C36 O8 H8 109.5 . . ?
H10A O10 H10B 105(5) . . ?
H11C O11 H11D 108(10) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C2 C1 C10 112.9(3) . . ?
C10 C1 H1A 109.0 . . ?
C10 C1 H1B 109.0 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.5(3) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
O1 C3 C2 108.1(3) . . ?
O1 C3 H3 108.2 . . ?
O1 C3 C4 109.9(3) . . ?
C2 C3 H3 108.2 . . ?
C2 C3 C4 113.9(3) . . ?
C4 C3 H3 108.2 . . ?
C3 C4 C5 107.9(3) . . ?
C28 C4 C3 106.6(3) . . ?
C28 C4 C5 108.9(3) . . ?
C29 C4 C3 110.9(3) . . ?
C29 C4 C5 114.4(3) . . ?
C29 C4 C28 107.8(3) . . ?
C4 C5 H5A 104.9 . . ?
C6 C5 C4 113.8(3) . . ?
C6 C5 H5A 104.9 . . ?
C6 C5 C10 110.1(3) . . ?
C10 C5 C4 117.1(3) . . ?
C10 C5 H5A 104.9 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.2(3) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C6 C7 C8 113.9(3) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 C9 108.8(3) . . ?
C7 C8 C14 111.0(3) . . ?
C7 C8 C19 107.7(3) . . ?
C9 C8 C14 107.5(2) . . ?
C19 C8 C9 112.1(3) . . ?
C19 C8 C14 109.8(3) . . ?
C8 C9 H9 104.8 . . ?
C8 C9 C10 115.7(2) . . ?
C10 C9 H9 104.8 . . ?
C11 C9 C8 111.4(3) . . ?
C11 C9 H9 104.8 . . ?
C11 C9 C10 114.1(3) . . ?
C1 C10 C5 107.4(3) . . ?
C1 C10 C9 107.7(3) . . ?
C1 C10 C30 106.9(3) . . ?
C5 C10 C9 106.3(3) . . ?
C30 C10 C5 115.0(3) . . ?
C30 C10 C9 113.1(3) . . ?
C9 C11 H11A 108.8 . . ?
C9 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C9 114.0(3) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
O2 C12 C11 105.5(3) . . ?
O2 C12 H12 109.3 . . ?
O2 C12 C13 112.6(3) . . ?
C11 C12 H12 109.3 . . ?
C13 C12 C11 110.8(3) . . ?
C13 C12 H12 109.3 . . ?
C12 C13 H13 106.8 . . ?
C12 C13 C14 110.5(3) . . ?
C12 C13 C17 120.9(3) . . ?
C14 C13 H13 106.8 . . ?
C17 C13 H13 106.8 . . ?
C17 C13 C14 104.2(2) . . ?
C13 C14 C8 110.5(3) . . ?
C15 C14 C8 116.6(3) . . ?
C15 C14 C13 100.3(3) . . ?
C15 C14 C18 106.3(3) . . ?
C18 C14 C8 112.1(3) . . ?
C18 C14 C13 110.4(3) . . ?
C14 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
C14 C15 C16 105.3(3) . . ?
H15A C15 H15B 108.8 . . ?
C16 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
C15 C16 C17 106.9(3) . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 H16A 110.3 . . ?
C17 C16 H16B 110.3 . . ?
C13 C17 C16 103.4(3) . . ?
C13 C17 H17 107.4 . . ?
C16 C17 H17 107.4 . . ?
C20 C17 C13 118.5(3) . . ?
C20 C17 C16 112.2(3) . . ?
C20 C17 H17 107.4 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 C17 101.4(2) . . ?
O3 C20 C21 107.3(3) . . ?
O3 C20 C22 111.3(3) . . ?
C21 C20 C17 109.7(3) . . ?
C21 C20 C22 114.3(3) . . ?
C22 C20 C17 111.9(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 107.6 . . ?
C20 C22 H22B 107.6 . . ?
H22A C22 H22B 107.1 . . ?
C23 C22 C20 118.8(3) . . ?
C23 C22 H22A 107.6 . . ?
C23 C22 H22B 107.6 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 109.9(3) . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C23 C24 H24 115.2 . . ?
C25 C24 C23 129.7(4) . . ?
C25 C24 H24 115.2 . . ?
C24 C25 C26 121.7(5) . . ?
C24 C25 C27 123.0(5) . . ?
C27 C25 C26 115.2(4) . . ?
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 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C30 H30A 109.5 . . ?
C10 C30 H30B 109.5 . . ?
C10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 O7 106.4(2) . . ?
O3 C31 H31 110.9 . . ?
O3 C31 C32 107.2(3) . . ?
O7 C31 H31 110.9 . . ?
O7 C31 C32 110.3(2) . . ?
C32 C31 H31 110.9 . . ?
O4 C32 C31 110.7(3) . . ?
O4 C32 H32 109.3 . . ?
O4 C32 C33 109.0(3) . . ?
C31 C32 H32 109.3 . . ?
C33 C32 C31 109.3(3) . . ?
C33 C32 H32 109.3 . . ?
O5 C33 C32 109.2(3) . . ?
O5 C33 H33 109.2 . . ?
O5 C33 C34 109.1(3) . . ?
C32 C33 H33 109.2 . . ?
C32 C33 C34 111.0(3) . . ?
C34 C33 H33 109.2 . . ?
O6 C34 C33 110.7(3) . . ?
O6 C34 H34 109.3 . . ?
O6 C34 C35 106.6(3) . . ?
C33 C34 H34 109.3 . . ?
C35 C34 C33 111.5(3) . . ?
C35 C34 H34 109.3 . . ?
O7 C35 C34 110.6(2) . . ?
O7 C35 H35 108.7 . . ?
O7 C35 C36 105.9(3) . . ?
C34 C35 H35 108.7 . . ?
C36 C35 C34 114.1(3) . . ?
C36 C35 H35 108.7 . . ?
O8 C36 C35 111.8(3) . . ?
O8 C36 H36A 109.3 . . ?
O8 C36 H36B 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O2 0.84(6) 1.85(6) 2.687(4) 170(6) .
C38A H38A O5 1.00 2.58 3.381(15) 136.7 2_756
O1 H1 O6 0.72(6) 2.01(6) 2.724(4) 168(6) 1_465
O2 H2 O3 0.79 1.92 2.669(3) 160.5 .
O4 H4 O10 0.75(5) 2.05(6) 2.794(4) 171(5) .
O5 H5 O8 0.80 2.04 2.807(4) 161.5 2_746
O6 H6 O9 0.71(4) 2.05(5) 2.745(4) 165(4) 2_746
O8 H8 O9 0.80 2.05 2.817(4) 162.5 .
O10 H10A O1 0.86(6) 1.97(6) 2.819(4) 172(5) 1_545
O10 H10B O11 0.85(6) 2.07(6) 2.894(5) 163(5) 2_656
O11 H11C O4 0.81(9) 2.05(9) 2.850(5) 172(9) .
O11 H11D O8 0.90(18) 2.56(18) 3.318(5) 142(15) 2_746
C17 H17 O10 1.00 2.61 3.560(4) 159.3 .

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
O1 C3 C4 C5 -171.6(3) . . . . ?
O1 C3 C4 C28 71.5(4) . . . . ?
O1 C3 C4 C29 -45.5(4) . . . . ?
O2 C12 C13 C14 173.4(3) . . . . ?
O2 C12 C13 C17 -64.6(4) . . . . ?
O3 C20 C22 C23 -88.5(4) . . . . ?
O3 C31 C32 O4 -65.3(3) . . . . ?
O3 C31 C32 C33 174.5(3) . . . . ?
O4 C32 C33 O5 66.3(4) . . . . ?
O4 C32 C33 C34 -173.4(3) . . . . ?
O5 C33 C34 O6 -71.2(3) . . . . ?
O5 C33 C34 C35 170.2(3) . . . . ?
O6 C34 C35 O7 -173.9(3) . . . . ?
O6 C34 C35 C36 66.8(4) . . . . ?
O7 C31 C32 O4 179.2(3) . . . . ?
O7 C31 C32 C33 59.1(3) . . . . ?
O7 C35 C36 O8 -62.5(4) . . . . ?
C1 C2 C3 O1 177.2(3) . . . . ?
C1 C2 C3 C4 54.7(4) . . . . ?
C2 C1 C10 C5 53.6(4) . . . . ?
C2 C1 C10 C9 167.8(3) . . . . ?
C2 C1 C10 C30 -70.4(4) . . . . ?
C2 C3 C4 C5 -50.0(4) . . . . ?
C2 C3 C4 C28 -166.9(3) . . . . ?
C2 C3 C4 C29 76.0(4) . . . . ?
C3 C4 C5 C6 -178.2(3) . . . . ?
C3 C4 C5 C10 51.5(4) . . . . ?
C4 C5 C6 C7 164.9(3) . . . . ?
C4 C5 C10 C1 -53.5(4) . . . . ?
C4 C5 C10 C9 -168.7(3) . . . . ?
C4 C5 C10 C30 65.3(4) . . . . ?
C5 C6 C7 C8 56.6(4) . . . . ?
C6 C5 C10 C1 174.4(3) . . . . ?
C6 C5 C10 C9 59.3(3) . . . . ?
C6 C5 C10 C30 -66.7(4) . . . . ?
C6 C7 C8 C9 -49.6(4) . . . . ?
C6 C7 C8 C14 -167.7(3) . . . . ?
C6 C7 C8 C19 72.1(4) . . . . ?
C7 C8 C9 C10 51.5(4) . . . . ?
C7 C8 C9 C11 -176.1(3) . . . . ?
C7 C8 C14 C13 178.4(3) . . . . ?
C7 C8 C14 C15 -68.1(4) . . . . ?
C7 C8 C14 C18 54.8(4) . . . . ?
C8 C9 C10 C1 -171.5(3) . . . . ?
C8 C9 C10 C5 -56.6(3) . . . . ?
C8 C9 C10 C30 70.5(3) . . . . ?
C8 C9 C11 C12 54.3(4) . . . . ?
C8 C14 C15 C16 -158.4(3) . . . . ?
C9 C8 C14 C13 59.5(3) . . . . ?
C9 C8 C14 C15 173.1(3) . . . . ?
C9 C8 C14 C18 -64.1(3) . . . . ?
C9 C11 C12 O2 -175.4(3) . . . . ?
C9 C11 C12 C13 -53.3(4) . . . . ?
C10 C1 C2 C3 -56.6(4) . . . . ?
C10 C5 C6 C7 -61.4(4) . . . . ?
C10 C9 C11 C12 -172.5(3) . . . . ?
C11 C9 C10 C1 57.4(4) . . . . ?
C11 C9 C10 C5 172.3(3) . . . . ?
C11 C9 C10 C30 -60.6(4) . . . . ?
C11 C12 C13 C14 55.5(4) . . . . ?
C11 C12 C13 C17 177.5(3) . . . . ?
C12 C13 C14 C8 -60.6(3) . . . . ?
C12 C13 C14 C15 175.9(3) . . . . ?
C12 C13 C14 C18 64.0(3) . . . . ?
C12 C13 C17 C16 -157.4(3) . . . . ?
C12 C13 C17 C20 77.7(4) . . . . ?
C13 C14 C15 C16 -39.2(3) . . . . ?
C13 C17 C20 O3 -73.8(3) . . . . ?
C13 C17 C20 C21 173.0(3) . . . . ?
C13 C17 C20 C22 45.0(4) . . . . ?
C14 C8 C9 C10 171.8(3) . . . . ?
C14 C8 C9 C11 -55.8(3) . . . . ?
C14 C13 C17 C16 -32.4(3) . . . . ?
C14 C13 C17 C20 -157.3(3) . . . . ?
C14 C15 C16 C17 20.0(4) . . . . ?
C15 C16 C17 C13 7.8(4) . . . . ?
C15 C16 C17 C20 136.6(3) . . . . ?
C16 C17 C20 O3 165.8(3) . . . . ?
C16 C17 C20 C21 52.6(4) . . . . ?
C16 C17 C20 C22 -75.5(3) . . . . ?
C17 C13 C14 C8 168.0(2) . . . . ?
C17 C13 C14 C15 44.5(3) . . . . ?
C17 C13 C14 C18 -67.4(3) . . . . ?
C17 C20 C22 C23 158.7(3) . . . . ?
C18 C14 C15 C16 75.8(3) . . . . ?
C19 C8 C9 C10 -67.5(3) . . . . ?
C19 C8 C9 C11 64.9(3) . . . . ?
C19 C8 C14 C13 -62.7(3) . . . . ?
C19 C8 C14 C15 50.9(4) . . . . ?
C19 C8 C14 C18 173.8(3) . . . . ?
C20 O3 C31 O7 -93.8(3) . . . . ?
C20 O3 C31 C32 148.1(3) . . . . ?
C20 C22 C23 C24 177.7(3) . . . . ?
C21 C20 C22 C23 33.2(4) . . . . ?
C22 C23 C24 C25 -147.2(5) . . . . ?
C23 C24 C25 C26 176.9(5) . . . . ?
C23 C24 C25 C27 -1.4(8) . . . . ?
C28 C4 C5 C6 -62.8(4) . . . . ?
C28 C4 C5 C10 166.9(3) . . . . ?
C29 C4 C5 C6 57.8(4) . . . . ?
C29 C4 C5 C10 -72.5(4) . . . . ?
C31 O3 C20 C17 -172.2(3) . . . . ?
C31 O3 C20 C21 -57.2(4) . . . . ?
C31 O3 C20 C22 68.6(4) . . . . ?
C31 O7 C35 C34 60.4(3) . . . . ?
C31 O7 C35 C36 -175.5(3) . . . . ?
C31 C32 C33 O5 -172.5(3) . . . . ?
C31 C32 C33 C34 -52.3(3) . . . . ?
C32 C33 C34 O6 168.4(3) . . . . ?
C32 C33 C34 C35 49.9(4) . . . . ?
C33 C34 C35 O7 -52.9(4) . . . . ?
C33 C34 C35 C36 -172.2(3) . . . . ?
C34 C35 C36 O8 59.4(4) . . . . ?
C35 O7 C31 O3 180.0(2) . . . . ?
C35 O7 C31 C32 -64.1(3) . . . . ?

_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_sc208_183_25_4_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1922232'
loop_
_audit_author_name
_audit_author_address
'Jinyao Chen'
;ECUST
China
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;
_audit_creation_date             2019-08-12
_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         'C36 H62 O8, 2(C H4 O), H2 O'
_chemical_formula_sum            'C38 H71 O11'
_chemical_formula_weight         703.94
_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                   11.4907(6)
_cell_length_b                   12.3599(6)
_cell_length_c                   14.0787(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.646(3)
_cell_angle_gamma                90
_cell_volume                     1986.08(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9132
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      3.58
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1202 before and 0.0784 after correction.
The Ratio of minimum to maximum transmission is 0.7807.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28599
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.916
_diffrn_reflns_theta_max         66.916
_diffrn_reflns_theta_min         3.873
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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         0.893
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                6560
_reflns_number_total             7011
_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    ?
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 2777 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(9)
_refine_ls_extinction_coef       0.0123(5)
_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   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7011
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+0.3523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0808
_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, All O(H,H) groups
2. Restrained distances
 O10-C38 \\sim O10-C38A
 with sigma of 0.02
 C25-C26 \\sim C25-C26A \\sim C25-C27 \\sim C25-C27A
 with sigma of 0.02
 C24-C26 \\sim C24-C26A \\sim C24-C27 \\sim C24-C27A
 with sigma of 0.02
3. Rigid bond restraints
 C26, C27, C38, C26A, C27A, C38A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C26 \\sim C27 \\sim C38 \\sim C26A \\sim C27A \\sim C38A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(H10A)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(H10)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5A), C9(H9), C12(H12), C13(H13), C17(H17), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B), C11(H11A,H11B), C15(H15A,
 H15B), C16(H16A,H16B), C22(H22A,H22B), C23(H23A,H23B), C36(H36A,H36B)
6.c Aromatic/amide H refined with riding coordinates:
 C24(H24)
6.d Tetrahedral OH refined with riding coordinates:
 O10(H10), O10(H10A)
6.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C38(H38A,H38B,H38C), C26A(H26D,H26E,
 H26F), C27A(H27D,H27E,H27F), C38A(H38D,H38E,H38F), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C)
6.f Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6), O8(H8), O9(H9A)
6.g Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O1(H1), O2(H2), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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
C26 C 0.140(2) -0.603(4) 0.074(3) 0.098(9) Uani 0.47(5) 1 d D U P A 1
H26A H 0.2075 -0.5666 0.0507 0.147 Uiso 0.47(5) 1 calc GR . P A 1
H26B H 0.1681 -0.6523 0.1260 0.147 Uiso 0.47(5) 1 calc GR . P A 1
H26C H 0.0884 -0.5485 0.0973 0.147 Uiso 0.47(5) 1 calc GR . P A 1
C27 C 0.132(2) -0.774(3) -0.032(3) 0.118(8) Uani 0.47(5) 1 d D U P A 1
H27A H 0.0961 -0.7995 -0.0943 0.177 Uiso 0.47(5) 1 calc GR . P A 1
H27B H 0.1213 -0.8277 0.0171 0.177 Uiso 0.47(5) 1 calc GR . P A 1
H27C H 0.2160 -0.7616 -0.0344 0.177 Uiso 0.47(5) 1 calc GR . P A 1
C38 C -0.042(4) -0.349(4) -0.245(2) 0.093(8) Uani 0.47(5) 1 d D U P A 1
H38A H 0.0426 -0.3601 -0.2373 0.139 Uiso 0.47(5) 1 calc GR . P A 1
H38B H -0.0757 -0.3833 -0.1910 0.139 Uiso 0.47(5) 1 calc GR . P A 1
H38C H -0.0596 -0.2714 -0.2452 0.139 Uiso 0.47(5) 1 calc GR . P A 1
C26A C 0.1468(14) -0.588(3) 0.055(2) 0.081(6) Uani 0.53(5) 1 d D U P A 2
H26D H 0.1962 -0.5460 0.0161 0.122 Uiso 0.53(5) 1 calc GR . P A 2
H26E H 0.1965 -0.6272 0.1047 0.122 Uiso 0.53(5) 1 calc GR . P A 2
H26F H 0.0955 -0.5381 0.0853 0.122 Uiso 0.53(5) 1 calc GR . P A 2
C27A C 0.1473(12) -0.7395(18) -0.0626(15) 0.076(5) Uani 0.53(5) 1 d D U P A 2
H27D H 0.0973 -0.7737 -0.1153 0.114 Uiso 0.53(5) 1 calc GR . P A 2
H27E H 0.1841 -0.7955 -0.0199 0.114 Uiso 0.53(5) 1 calc GR . P A 2
H27F H 0.2082 -0.6967 -0.0884 0.114 Uiso 0.53(5) 1 calc GR . P A 2
C38A C -0.052(4) -0.359(3) -0.2373(19) 0.093(7) Uani 0.53(5) 1 d D U P A 2
H38D H 0.0219 -0.3198 -0.2381 0.140 Uiso 0.53(5) 1 calc GR . P A 2
H38E H -0.0406 -0.4206 -0.1938 0.140 Uiso 0.53(5) 1 calc GR . P A 2
H38F H -0.1109 -0.3099 -0.2153 0.140 Uiso 0.53(5) 1 calc GR . P A 2
O1 O -0.73898(19) 0.11204(16) -0.37306(17) 0.0427(5) Uani 1 1 d . . . . .
H1 H -0.801(4) 0.1190(4) -0.406(3) 0.064 Uiso 1 1 calc GR . . . .
C1 C -0.5533(2) -0.1376(2) -0.37024(19) 0.0308(6) Uani 1 1 d . . . . .
H1A H -0.4732 -0.1457 -0.3887 0.037 Uiso 1 1 calc R . . . .
H1B H -0.6056 -0.1861 -0.4116 0.037 Uiso 1 1 calc R . . . .
O2 O -0.30416(17) -0.48295(16) -0.33841(16) 0.0383(5) Uani 1 1 d . . . . .
H2 H -0.2916(16) -0.550(4) -0.336(3) 0.057 Uiso 1 1 calc GR . . . .
C2 C -0.5930(2) -0.0219(2) -0.3881(2) 0.0347(6) Uani 1 1 d . . . . .
H2A H -0.5361 0.0273 -0.3518 0.042 Uiso 1 1 calc R . . . .
H2B H -0.5934 -0.0052 -0.4569 0.042 Uiso 1 1 calc R . . . .
C3 C -0.7136(2) -0.0007(2) -0.3593(2) 0.0339(6) Uani 1 1 d . . . . .
H3 H -0.7718 -0.0429 -0.4028 0.041 Uiso 1 1 calc R . . . .
O3 O -0.29552(15) -0.69610(14) -0.30241(12) 0.0272(4) Uani 1 1 d . . . . .
O4 O -0.33610(17) -0.85650(16) -0.44441(15) 0.0376(5) Uani 1 1 d . . . . .
H4 H -0.398(3) -0.8233(17) -0.441(3) 0.056 Uiso 1 1 calc GR . . . .
C4 C -0.7266(2) -0.0335(2) -0.2550(2) 0.0336(6) Uani 1 1 d . . . . .
O5 O -0.17098(18) -0.85309(17) -0.57919(14) 0.0378(5) Uani 1 1 d . . . . .
H5 H -0.1520 -0.9163 -0.5930 0.057 Uiso 1 1 calc GR . . . .
C5 C -0.6779(2) -0.1505(2) -0.23819(18) 0.0290(5) Uani 1 1 d . . . . .
H5A H -0.7313 -0.1970 -0.2820 0.035 Uiso 1 1 calc R . . . .
O6 O 0.06794(16) -0.81987(18) -0.48946(15) 0.0385(5) Uani 1 1 d . . . . .
H6 H 0.0587 -0.8356 -0.5479 0.058 Uiso 1 1 calc GR . . . .
C6 C -0.6883(3) -0.1946(2) -0.1381(2) 0.0374(7) Uani 1 1 d . . . . .
H6A H -0.6285 -0.1599 -0.0916 0.045 Uiso 1 1 calc R . . . .
H6B H -0.7665 -0.1764 -0.1195 0.045 Uiso 1 1 calc R . . . .
C7 C -0.6715(3) -0.3169(2) -0.1348(2) 0.0376(7) Uani 1 1 d . . . . .
H7A H -0.7357 -0.3511 -0.1773 0.045 Uiso 1 1 calc R . . . .
H7B H -0.6773 -0.3424 -0.0689 0.045 Uiso 1 1 calc R . . . .
H11C H -0.622(4) -0.789(4) -0.418(3) 0.073(14) Uiso 1 1 d . . . . .
O7 O -0.10631(15) -0.68101(14) -0.32887(13) 0.0290(4) Uani 1 1 d . . . . .
O8 O 0.06231(18) -0.54832(17) -0.39431(16) 0.0424(5) Uani 1 1 d . . . . .
H8 H 0.0044 -0.5197 -0.3728 0.064 Uiso 1 1 calc GR . . . .
C8 C -0.5538(2) -0.3544(2) -0.16524(18) 0.0281(6) Uani 1 1 d . . . . .
C9 C -0.5368(2) -0.2990(2) -0.26203(17) 0.0244(5) Uani 1 1 d . . . . .
H9 H -0.6019 -0.3279 -0.3084 0.029 Uiso 1 1 calc R . . . .
O9 O -0.3124(2) -1.07764(19) -0.49021(18) 0.0529(6) Uani 1 1 d . . . . .
H9A H -0.3272 -1.0119 -0.4826 0.079 Uiso 1 1 calc GR . . . .
C10 C -0.5530(2) -0.1732(2) -0.26623(18) 0.0265(5) Uani 1 1 d . . . . .
O10 O -0.0918(2) -0.3955(2) -0.33042(17) 0.0491(6) Uani 1 1 d D . . . .
H10 H -0.1584 -0.4203 -0.3235 0.074 Uiso 0.47(5) 1 calc R . P A 1
H10A H -0.1589 -0.4227 -0.3310 0.074 Uiso 0.53(5) 1 calc R . P A 2
C11 C -0.4243(2) -0.3388(2) -0.30019(19) 0.0275(5) Uani 1 1 d . . . . .
H11A H -0.4194 -0.3059 -0.3637 0.033 Uiso 1 1 calc R . . . .
H11B H -0.3559 -0.3135 -0.2567 0.033 Uiso 1 1 calc R . . . .
H11D H -0.582(4) -0.702(4) -0.450(3) 0.069(14) Uiso 1 1 d . . . . .
O11 O -0.55415(19) -0.7595(2) -0.43160(17) 0.0448(5) Uani 1 1 d . . . . .
C12 C -0.4175(2) -0.4611(2) -0.30942(18) 0.0261(5) Uani 1 1 d . . . . .
H12 H -0.4794 -0.4862 -0.3605 0.031 Uiso 1 1 calc R . . . .
C15 C -0.5550(3) -0.5506(2) -0.0928(2) 0.0373(7) Uani 1 1 d . . . . .
H15A H -0.6359 -0.5592 -0.0762 0.045 Uiso 1 1 calc R . . . .
H15B H -0.5059 -0.5183 -0.0375 0.045 Uiso 1 1 calc R . . . .
C14 C -0.5535(2) -0.4796(2) -0.18198(18) 0.0266(5) Uani 1 1 d . . . . .
C13 C -0.4356(2) -0.5157(2) -0.21562(17) 0.0237(5) Uani 1 1 d . . . . .
H13 H -0.3716 -0.4900 -0.1666 0.028 Uiso 1 1 calc R . . . .
C16 C -0.5048(2) -0.6600(2) -0.11983(19) 0.0321(6) Uani 1 1 d . . . . .
H16A H -0.5688 -0.7130 -0.1350 0.039 Uiso 1 1 calc R . . . .
H16B H -0.4502 -0.6885 -0.0661 0.039 Uiso 1 1 calc R . . . .
C17 C -0.4390(2) -0.6405(2) -0.20893(18) 0.0262(5) Uani 1 1 d . . . . .
H17 H -0.4906 -0.6674 -0.2661 0.031 Uiso 1 1 calc R . . . .
C18 C -0.6575(2) -0.5169(2) -0.2534(2) 0.0353(6) Uani 1 1 d . . . . .
H18A H -0.6567 -0.4775 -0.3137 0.053 Uiso 1 1 calc GR . . . .
H18B H -0.7310 -0.5022 -0.2268 0.053 Uiso 1 1 calc GR . . . .
H18C H -0.6508 -0.5947 -0.2650 0.053 Uiso 1 1 calc GR . . . .
C19 C -0.4563(3) -0.3233(2) -0.08555(19) 0.0369(6) Uani 1 1 d . . . . .
H19A H -0.3797 -0.3384 -0.1068 0.055 Uiso 1 1 calc GR . . . .
H19B H -0.4651 -0.3657 -0.0280 0.055 Uiso 1 1 calc GR . . . .
H19C H -0.4621 -0.2460 -0.0711 0.055 Uiso 1 1 calc GR . . . .
C20 C -0.3230(2) -0.7039(2) -0.20357(18) 0.0274(5) Uani 1 1 d . . . . .
C21 C -0.3462(2) -0.8225(2) -0.1835(2) 0.0352(6) Uani 1 1 d . . . . .
H21A H -0.4108 -0.8488 -0.2291 0.053 Uiso 1 1 calc GR . . . .
H21B H -0.3670 -0.8300 -0.1182 0.053 Uiso 1 1 calc GR . . . .
H21C H -0.2755 -0.8649 -0.1901 0.053 Uiso 1 1 calc GR . . . .
C22 C -0.2270(2) -0.6524(2) -0.13404(19) 0.0319(6) Uani 1 1 d . . . . .
H22A H -0.2641 -0.6253 -0.0786 0.038 Uiso 1 1 calc R . . . .
H22B H -0.1972 -0.5886 -0.1661 0.038 Uiso 1 1 calc R . . . .
C23 C -0.1213(3) -0.7209(3) -0.0951(2) 0.0445(7) Uani 1 1 d . . . . .
H23A H -0.1482 -0.7848 -0.0612 0.053 Uiso 1 1 calc R . . . .
H23B H -0.0803 -0.7470 -0.1488 0.053 Uiso 1 1 calc R . . . .
C24 C -0.0386(3) -0.6555(3) -0.0278(2) 0.0526(9) Uani 1 1 d D . . . .
H24 H -0.0733 -0.5984 0.0042 0.063 Uiso 1 1 calc R . . . .
C25 C 0.0737(3) -0.6663(4) -0.0072(3) 0.0652(11) Uani 1 1 d D . . . .
C28 C -0.6695(3) 0.0505(3) -0.1852(2) 0.0432(7) Uani 1 1 d . . . . .
H28A H -0.5867 0.0582 -0.1944 0.065 Uiso 1 1 calc GR . . . .
H28B H -0.6759 0.0270 -0.1195 0.065 Uiso 1 1 calc GR . . . .
H28C H -0.7093 0.1202 -0.1968 0.065 Uiso 1 1 calc GR . . . .
C29 C -0.8588(3) -0.0347(3) -0.2458(3) 0.0482(8) Uani 1 1 d . . . . .
H29A H -0.8940 0.0335 -0.2702 0.072 Uiso 1 1 calc GR . . . .
H29B H -0.8708 -0.0432 -0.1784 0.072 Uiso 1 1 calc GR . . . .
H29C H -0.8957 -0.0952 -0.2829 0.072 Uiso 1 1 calc GR . . . .
C30 C -0.4533(2) -0.1121(2) -0.2068(2) 0.0337(6) Uani 1 1 d . . . . .
H30A H -0.3803 -0.1532 -0.2061 0.051 Uiso 1 1 calc GR . . . .
H30B H -0.4724 -0.1034 -0.1411 0.051 Uiso 1 1 calc GR . . . .
H30C H -0.4436 -0.0407 -0.2351 0.051 Uiso 1 1 calc GR . . . .
C31 C -0.2034(2) -0.7526(2) -0.33458(18) 0.0266(5) Uani 1 1 d . . . . .
H31 H -0.1842 -0.8187 -0.2948 0.032 Uiso 1 1 calc R . . . .
C32 C -0.2419(2) -0.7828(2) -0.43777(19) 0.0276(5) Uani 1 1 d . . . . .
H32 H -0.2666 -0.7160 -0.4748 0.033 Uiso 1 1 calc R . . . .
C33 C -0.1398(2) -0.8349(2) -0.48037(18) 0.0286(5) Uani 1 1 d . . . . .
H33 H -0.1213 -0.9058 -0.4480 0.034 Uiso 1 1 calc R . . . .
C34 C -0.0323(2) -0.7629(2) -0.46548(19) 0.0291(6) Uani 1 1 d . . . . .
H34 H -0.0451 -0.6971 -0.5067 0.035 Uiso 1 1 calc R . . . .
C35 C -0.0055(2) -0.7292(2) -0.36228(19) 0.0291(6) Uani 1 1 d . . . . .
H35 H 0.0170 -0.7948 -0.3228 0.035 Uiso 1 1 calc R . . . .
C36 C 0.0913(2) -0.6461(2) -0.3448(2) 0.0367(6) Uani 1 1 d . . . . .
H36A H 0.1064 -0.6310 -0.2754 0.044 Uiso 1 1 calc R . . . .
H36B H 0.1641 -0.6759 -0.3658 0.044 Uiso 1 1 calc R . . . .
C37 C -0.2294(3) -1.1127(3) -0.4154(3) 0.0594(10) Uani 1 1 d . . . . .
H37A H -0.2361 -1.1912 -0.4077 0.089 Uiso 1 1 calc GR . . . .
H37B H -0.2438 -1.0766 -0.3559 0.089 Uiso 1 1 calc GR . . . .
H37C H -0.1505 -1.0948 -0.4304 0.089 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
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.517(16) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C25 1.544(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 O10 1.397(17) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C26A C25 1.500(13) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27A C25 1.515(11) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C38A O10 1.412(15) . ?
O1 H1 0.81(4) . ?
O1 C3 1.432(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(4) . ?
C1 C10 1.529(4) . ?
O2 H2 0.84(4) . ?
O2 C12 1.435(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.511(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.548(4) . ?
O3 C20 1.465(3) . ?
O3 C31 1.387(3) . ?
O4 H4 0.83(4) . ?
O4 C32 1.409(3) . ?
C4 C5 1.559(4) . ?
C4 C28 1.525(4) . ?
C4 C29 1.539(4) . ?
O5 H5 0.8400 . ?
O5 C33 1.414(3) . ?
C5 H5A 1.0000 . ?
C5 C6 1.529(4) . ?
C5 C10 1.558(3) . ?
O6 H6 0.8400 . ?
O6 C34 1.424(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.524(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.536(3) . ?
O7 C31 1.419(3) . ?
O7 C35 1.430(3) . ?
O8 H8 0.8400 . ?
O8 C36 1.415(4) . ?
C8 C9 1.557(3) . ?
C8 C14 1.565(4) . ?
C8 C19 1.540(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.567(3) . ?
C9 C11 1.537(3) . ?
O9 H9A 0.8400 . ?
O9 C37 1.404(5) . ?
C10 C30 1.537(4) . ?
O10 H10 0.8400 . ?
O10 H10A 0.8400 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.520(4) . ?
O11 H11C 0.90(5) . ?
O11 H11D 0.81(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.518(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.534(4) . ?
C15 C16 1.535(4) . ?
C14 C13 1.552(3) . ?
C14 C18 1.540(4) . ?
C13 H13 1.0000 . ?
C13 C17 1.547(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.557(3) . ?
C17 H17 1.0000 . ?
C17 C20 1.540(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.522(4) . ?
C20 C22 1.526(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.529(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.499(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.297(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.516(4) . ?
C32 H32 1.0000 . ?
C32 C33 1.520(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.517(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.508(4) . ?
C35 H35 1.0000 . ?
C35 C36 1.514(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O10 C38 H38A 109.5 . . ?
O10 C38 H38B 109.5 . . ?
O10 C38 H38C 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
O10 C38A H38D 109.5 . . ?
O10 C38A H38E 109.5 . . ?
O10 C38A H38F 109.5 . . ?
C3 O1 H1 109.5 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C2 C1 C10 113.5(2) . . ?
C10 C1 H1A 108.9 . . ?
C10 C1 H1B 108.9 . . ?
C12 O2 H2 109.5 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.8(2) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
O1 C3 C2 108.1(2) . . ?
O1 C3 H3 108.3 . . ?
O1 C3 C4 110.0(2) . . ?
C2 C3 H3 108.3 . . ?
C2 C3 C4 113.7(2) . . ?
C4 C3 H3 108.3 . . ?
C31 O3 C20 122.23(19) . . ?
C32 O4 H4 109.5 . . ?
C3 C4 C5 108.4(2) . . ?
C28 C4 C3 110.6(2) . . ?
C28 C4 C5 114.4(2) . . ?
C28 C4 C29 107.9(2) . . ?
C29 C4 C3 106.7(2) . . ?
C29 C4 C5 108.6(2) . . ?
C33 O5 H5 109.5 . . ?
C4 C5 H5A 104.9 . . ?
C6 C5 C4 113.9(2) . . ?
C6 C5 H5A 104.9 . . ?
C6 C5 C10 110.0(2) . . ?
C10 C5 C4 117.0(2) . . ?
C10 C5 H5A 104.9 . . ?
C34 O6 H6 109.5 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.0(2) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C6 C7 C8 113.8(2) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C31 O7 C35 112.54(19) . . ?
C36 O8 H8 109.5 . . ?
C7 C8 C9 108.3(2) . . ?
C7 C8 C14 111.0(2) . . ?
C7 C8 C19 108.1(2) . . ?
C9 C8 C14 107.46(19) . . ?
C19 C8 C9 111.9(2) . . ?
C19 C8 C14 110.0(2) . . ?
C8 C9 H9 104.7 . . ?
C8 C9 C10 116.3(2) . . ?
C10 C9 H9 104.7 . . ?
C11 C9 C8 111.2(2) . . ?
C11 C9 H9 104.7 . . ?
C11 C9 C10 113.9(2) . . ?
C37 O9 H9A 109.5 . . ?
C1 C10 C5 106.9(2) . . ?
C1 C10 C9 108.0(2) . . ?
C1 C10 C30 107.4(2) . . ?
C5 C10 C9 106.1(2) . . ?
C30 C10 C5 115.1(2) . . ?
C30 C10 C9 112.9(2) . . ?
C38 O10 H10 109.5 . . ?
C38A O10 H10A 109.5 . . ?
C9 C11 H11A 108.8 . . ?
C9 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C9 113.7(2) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11C O11 H11D 96(4) . . ?
O2 C12 C11 105.6(2) . . ?
O2 C12 H12 109.3 . . ?
O2 C12 C13 112.6(2) . . ?
C11 C12 H12 109.3 . . ?
C13 C12 C11 110.7(2) . . ?
C13 C12 H12 109.3 . . ?
H15A C15 H15B 108.8 . . ?
C14 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
C14 C15 C16 105.1(2) . . ?
C16 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
C15 C14 C8 116.2(2) . . ?
C15 C14 C13 100.3(2) . . ?
C15 C14 C18 106.4(2) . . ?
C13 C14 C8 110.3(2) . . ?
C18 C14 C8 112.3(2) . . ?
C18 C14 C13 110.7(2) . . ?
C12 C13 C14 110.5(2) . . ?
C12 C13 H13 107.2 . . ?
C12 C13 C17 120.2(2) . . ?
C14 C13 H13 107.2 . . ?
C17 C13 C14 103.84(19) . . ?
C17 C13 H13 107.2 . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
C15 C16 C17 107.2(2) . . ?
H16A C16 H16B 108.5 . . ?
C17 C16 H16A 110.3 . . ?
C17 C16 H16B 110.3 . . ?
C13 C17 C16 102.8(2) . . ?
C13 C17 H17 107.4 . . ?
C16 C17 H17 107.4 . . ?
C20 C17 C13 118.9(2) . . ?
C20 C17 C16 112.4(2) . . ?
C20 C17 H17 107.4 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 C17 101.55(19) . . ?
O3 C20 C21 107.6(2) . . ?
O3 C20 C22 111.3(2) . . ?
C21 C20 C17 109.3(2) . . ?
C21 C20 C22 114.3(2) . . ?
C22 C20 C17 112.1(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 107.6 . . ?
C20 C22 H22B 107.6 . . ?
C20 C22 C23 118.9(2) . . ?
H22A C22 H22B 107.0 . . ?
C23 C22 H22A 107.6 . . ?
C23 C22 H22B 107.6 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.3(3) . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C23 C24 H24 115.5 . . ?
C25 C24 C23 128.9(4) . . ?
C25 C24 H24 115.5 . . ?
C26 C25 C27 114.8(18) . . ?
C26A C25 C27A 112.4(11) . . ?
C24 C25 C26 121.2(13) . . ?
C24 C25 C27 119.0(11) . . ?
C24 C25 C26A 122.7(9) . . ?
C24 C25 C27A 123.1(7) . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C30 H30A 109.5 . . ?
C10 C30 H30B 109.5 . . ?
C10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 O7 107.0(2) . . ?
O3 C31 H31 110.8 . . ?
O3 C31 C32 106.8(2) . . ?
O7 C31 H31 110.8 . . ?
O7 C31 C32 110.4(2) . . ?
C32 C31 H31 110.8 . . ?
O4 C32 C31 111.1(2) . . ?
O4 C32 H32 109.2 . . ?
O4 C32 C33 108.8(2) . . ?
C31 C32 H32 109.2 . . ?
C31 C32 C33 109.3(2) . . ?
C33 C32 H32 109.2 . . ?
O5 C33 C32 109.7(2) . . ?
O5 C33 H33 108.9 . . ?
O5 C33 C34 109.8(2) . . ?
C32 C33 H33 108.9 . . ?
C34 C33 C32 110.5(2) . . ?
C34 C33 H33 108.9 . . ?
O6 C34 C33 110.2(2) . . ?
O6 C34 H34 109.5 . . ?
O6 C34 C35 106.5(2) . . ?
C33 C34 H34 109.5 . . ?
C35 C34 C33 111.5(2) . . ?
C35 C34 H34 109.5 . . ?
O7 C35 C34 110.4(2) . . ?
O7 C35 H35 108.8 . . ?
O7 C35 C36 105.8(2) . . ?
C34 C35 H35 108.8 . . ?
C34 C35 C36 114.1(2) . . ?
C36 C35 H35 108.8 . . ?
O8 C36 C35 111.9(2) . . ?
O8 C36 H36A 109.2 . . ?
O8 C36 H36B 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
O9 C37 H37A 109.5 . . ?
O9 C37 H37B 109.5 . . ?
O9 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O6 0.81 1.96 2.734(3) 162.6 1_465
O2 H2 O3 0.84 1.87 2.683(3) 161.9 .
O4 H4 O11 0.83 1.98 2.802(3) 173.6 .
O11 H11C O1 0.90(5) 1.98(5) 2.849(3) 163(4) 1_545
O8 H8 O10 0.84 2.02 2.807(3) 155.3 .
O9 H9A O4 0.84 2.00 2.829(3) 168.8 .
C17 H17 O11 1.00 2.62 3.575(4) 159.9 .

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
O1 C3 C4 C5 -170.4(2) . . . . ?
O1 C3 C4 C28 -44.2(3) . . . . ?
O1 C3 C4 C29 72.9(3) . . . . ?
C1 C2 C3 O1 176.1(2) . . . . ?
C1 C2 C3 C4 53.6(3) . . . . ?
O2 C12 C13 C14 173.8(2) . . . . ?
O2 C12 C13 C17 -65.3(3) . . . . ?
C2 C1 C10 C5 54.2(3) . . . . ?
C2 C1 C10 C9 168.1(2) . . . . ?
C2 C1 C10 C30 -69.8(3) . . . . ?
C2 C3 C4 C5 -49.0(3) . . . . ?
C2 C3 C4 C28 77.2(3) . . . . ?
C2 C3 C4 C29 -165.7(3) . . . . ?
C3 C4 C5 C6 -178.5(2) . . . . ?
C3 C4 C5 C10 51.3(3) . . . . ?
O3 C20 C22 C23 -86.6(3) . . . . ?
O3 C31 C32 O4 -65.8(3) . . . . ?
O3 C31 C32 C33 174.2(2) . . . . ?
O4 C32 C33 O5 64.6(3) . . . . ?
O4 C32 C33 C34 -174.2(2) . . . . ?
C4 C5 C6 C7 164.3(2) . . . . ?
C4 C5 C10 C1 -53.6(3) . . . . ?
C4 C5 C10 C9 -168.8(2) . . . . ?
C4 C5 C10 C30 65.6(3) . . . . ?
O5 C33 C34 O6 -69.5(3) . . . . ?
O5 C33 C34 C35 172.4(2) . . . . ?
C5 C6 C7 C8 57.5(3) . . . . ?
O6 C34 C35 O7 -174.0(2) . . . . ?
O6 C34 C35 C36 67.0(3) . . . . ?
C6 C5 C10 C1 174.3(2) . . . . ?
C6 C5 C10 C9 59.2(3) . . . . ?
C6 C5 C10 C30 -66.5(3) . . . . ?
C6 C7 C8 C9 -49.8(3) . . . . ?
C6 C7 C8 C14 -167.5(2) . . . . ?
C6 C7 C8 C19 71.7(3) . . . . ?
C7 C8 C9 C10 51.2(3) . . . . ?
C7 C8 C9 C11 -176.2(2) . . . . ?
C7 C8 C14 C15 -68.5(3) . . . . ?
C7 C8 C14 C13 178.3(2) . . . . ?
C7 C8 C14 C18 54.3(3) . . . . ?
O7 C31 C32 O4 178.2(2) . . . . ?
O7 C31 C32 C33 58.2(3) . . . . ?
O7 C35 C36 O8 -59.8(3) . . . . ?
C8 C9 C10 C1 -170.6(2) . . . . ?
C8 C9 C10 C5 -56.3(3) . . . . ?
C8 C9 C10 C30 70.7(3) . . . . ?
C8 C9 C11 C12 54.6(3) . . . . ?
C8 C14 C13 C12 -61.0(3) . . . . ?
C8 C14 C13 C17 168.90(19) . . . . ?
C9 C8 C14 C15 173.2(2) . . . . ?
C9 C8 C14 C13 60.0(3) . . . . ?
C9 C8 C14 C18 -64.0(3) . . . . ?
C9 C11 C12 O2 -175.6(2) . . . . ?
C9 C11 C12 C13 -53.5(3) . . . . ?
C10 C1 C2 C3 -56.9(3) . . . . ?
C10 C5 C6 C7 -62.1(3) . . . . ?
C10 C9 C11 C12 -171.6(2) . . . . ?
C11 C9 C10 C1 58.1(3) . . . . ?
C11 C9 C10 C5 172.5(2) . . . . ?
C11 C9 C10 C30 -60.5(3) . . . . ?
C11 C12 C13 C14 55.9(3) . . . . ?
C11 C12 C13 C17 176.8(2) . . . . ?
C12 C13 C17 C16 -158.9(2) . . . . ?
C12 C13 C17 C20 76.3(3) . . . . ?
C15 C14 C13 C12 176.0(2) . . . . ?
C15 C14 C13 C17 45.8(2) . . . . ?
C15 C16 C17 C13 10.5(3) . . . . ?
C15 C16 C17 C20 139.4(2) . . . . ?
C14 C8 C9 C10 171.2(2) . . . . ?
C14 C8 C9 C11 -56.3(3) . . . . ?
C14 C15 C16 C17 17.9(3) . . . . ?
C14 C13 C17 C16 -34.8(2) . . . . ?
C14 C13 C17 C20 -159.6(2) . . . . ?
C13 C17 C20 O3 -74.5(3) . . . . ?
C13 C17 C20 C21 172.1(2) . . . . ?
C13 C17 C20 C22 44.4(3) . . . . ?
C16 C15 C14 C8 -157.5(2) . . . . ?
C16 C15 C14 C13 -38.7(3) . . . . ?
C16 C15 C14 C18 76.6(3) . . . . ?
C16 C17 C20 O3 165.6(2) . . . . ?
C16 C17 C20 C21 52.1(3) . . . . ?
C16 C17 C20 C22 -75.6(3) . . . . ?
C17 C20 C22 C23 160.4(2) . . . . ?
C18 C14 C13 C12 64.0(3) . . . . ?
C18 C14 C13 C17 -66.2(3) . . . . ?
C19 C8 C9 C10 -67.9(3) . . . . ?
C19 C8 C9 C11 64.6(3) . . . . ?
C19 C8 C14 C15 51.1(3) . . . . ?
C19 C8 C14 C13 -62.1(3) . . . . ?
C19 C8 C14 C18 173.9(2) . . . . ?
C20 O3 C31 O7 -96.1(2) . . . . ?
C20 O3 C31 C32 145.7(2) . . . . ?
C20 C22 C23 C24 -179.5(2) . . . . ?
C21 C20 C22 C23 35.4(3) . . . . ?
C22 C23 C24 C25 -152.5(4) . . . . ?
C23 C24 C25 C26 -171(2) . . . . ?
C23 C24 C25 C27 -17(2) . . . . ?
C23 C24 C25 C26A 174.1(19) . . . . ?
C23 C24 C25 C27A 10.7(14) . . . . ?
C28 C4 C5 C6 57.6(3) . . . . ?
C28 C4 C5 C10 -72.7(3) . . . . ?
C29 C4 C5 C6 -63.0(3) . . . . ?
C29 C4 C5 C10 166.8(2) . . . . ?
C31 O3 C20 C17 -172.6(2) . . . . ?
C31 O3 C20 C21 -57.9(3) . . . . ?
C31 O3 C20 C22 68.0(3) . . . . ?
C31 O7 C35 C34 60.1(3) . . . . ?
C31 O7 C35 C36 -176.0(2) . . . . ?
C31 C32 C33 O5 -173.9(2) . . . . ?
C31 C32 C33 C34 -52.8(3) . . . . ?
C32 C33 C34 O6 169.4(2) . . . . ?
C32 C33 C34 C35 51.3(3) . . . . ?
C33 C34 C35 O7 -53.7(3) . . . . ?
C33 C34 C35 C36 -172.6(2) . . . . ?
C34 C35 C36 O8 61.7(3) . . . . ?
C35 O7 C31 O3 -178.72(19) . . . . ?
C35 O7 C31 C32 -62.9(3) . . . . ?

_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_219
_database_code_depnum_ccdc_archive 'CCDC 1906593'
loop_
_audit_author_name
_audit_author_address
'Jinyao Chen'
;ECUST
China
;
_audit_update_record             
;
2019-08-27 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;
_audit_creation_date             2019-08-27
_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         'C36 H62 O8, H2 O'
_chemical_formula_sum            'C36 H64 O9'
_chemical_formula_weight         640.87
_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                   15.856(3)
_cell_length_b                   7.5818(15)
_cell_length_c                   16.567(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.95(3)
_cell_angle_gamma                90
_cell_volume                     1759.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    170
_cell_measurement_theta_max      66.176
_cell_measurement_theta_min      3.185
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.8926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9898
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        66.176
_diffrn_reflns_theta_max         66.176
_diffrn_reflns_theta_min         3.185
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    0.862
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                5147
_reflns_number_total             5637
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.115
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 
;
 Flack x determined using 2041 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(8)
_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   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+0.2076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0877
_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, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B)
2.b Ternary CH refined with riding coordinates:
 C3(H3), C5(H5A), C9(H9), C12(H12), C13(H13), C17(H17), C31(H31), C32(H32),
 C33(H33), C35(H35)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B), C11(H11A,H11B), C15(H15A,
 H15B), C16(H16A,H16B), C22(H22A,H22B), C23(H23A,H23B), C36(H36A,H36B)
2.d Aromatic/amide H refined with riding coordinates:
 C24(H24)
2.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C21(H21A,H21B,H21C), C30(H30A,H30B,
 H30C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C29(H29A,H29B,H29C), C28(H28A,
 H28B,H28C)
2.f Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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 0.90097(18) -0.0302(3) 0.32322(16) 0.0571(6) Uani 1 1 d . . . . .
O2 O 0.88750(12) 0.3239(3) 0.83111(12) 0.0444(5) Uani 1 1 d . . . . .
H2 H 0.8729 0.3206 0.8737 0.067 Uiso 1 1 calc GR . . . .
O7 O 0.83168(13) 0.4129(2) 1.08292(12) 0.0396(4) Uani 1 1 d . . . . .
O3 O 0.80328(12) 0.3499(2) 0.93910(11) 0.0365(4) Uani 1 1 d . . . . .
O4 O 0.95352(16) 0.1004(3) 1.00550(14) 0.0489(5) Uani 1 1 d . . . . .
H4 H 0.9314 0.0056 1.0138 0.073 Uiso 1 1 calc GR . . . .
O5 O 1.09342(15) 0.1771(3) 1.19418(16) 0.0608(6) Uani 1 1 d . . . . .
O6 O 1.00843(19) 0.2578(4) 1.31044(14) 0.0615(6) Uani 1 1 d . . . . .
O8 O 0.88660(18) 0.6693(3) 1.22020(16) 0.0590(6) Uani 1 1 d . . . . .
C1 C 0.90945(18) 0.1119(4) 0.54384(17) 0.0432(6) Uani 1 1 d . . . . .
H1A H 0.9214 -0.0028 0.5759 0.052 Uiso 1 1 calc R . . . .
H1B H 0.9516 0.2007 0.5882 0.052 Uiso 1 1 calc R . . . .
C2 C 0.9351(2) 0.0963(4) 0.46535(19) 0.0471(7) Uani 1 1 d . . . . .
H2A H 0.9284 0.2133 0.4365 0.057 Uiso 1 1 calc R . . . .
H2B H 1.0027 0.0593 0.4905 0.057 Uiso 1 1 calc R . . . .
C3 C 0.8724(2) -0.0348(4) 0.39371(19) 0.0463(7) Uani 1 1 d . . . . .
H3 H 0.8873 -0.1549 0.4220 0.056 Uiso 1 1 calc R . . . .
C4 C 0.7645(2) -0.0031(4) 0.35528(18) 0.0464(7) Uani 1 1 d . . . . .
C5 C 0.74179(19) 0.0287(4) 0.43654(17) 0.0409(6) Uani 1 1 d . . . . .
H5A H 0.7561 -0.0866 0.4697 0.049 Uiso 1 1 calc R . . . .
C6 C 0.6358(2) 0.0604(6) 0.40532(19) 0.0600(9) Uani 1 1 d . . . . .
H6A H 0.5973 -0.0245 0.3564 0.072 Uiso 1 1 calc R . . . .
H6B H 0.6184 0.1809 0.3799 0.072 Uiso 1 1 calc R . . . .
C7 C 0.6131(2) 0.0389(6) 0.4850(2) 0.0609(9) Uani 1 1 d . . . . .
H7A H 0.6248 -0.0851 0.5061 0.073 Uiso 1 1 calc R . . . .
H7B H 0.5446 0.0642 0.4631 0.073 Uiso 1 1 calc R . . . .
C8 C 0.67275(18) 0.1606(4) 0.56618(17) 0.0429(6) Uani 1 1 d . . . . .
C9 C 0.78051(16) 0.1397(3) 0.59189(15) 0.0335(5) Uani 1 1 d . . . . .
H9 H 0.7958 0.0134 0.6103 0.040 Uiso 1 1 calc R . . . .
C10 C 0.80470(17) 0.1653(4) 0.51048(16) 0.0352(5) Uani 1 1 d . . . . .
C11 C 0.84458(17) 0.2460(4) 0.67833(17) 0.0366(6) Uani 1 1 d . . . . .
H11A H 0.9122 0.2209 0.6957 0.044 Uiso 1 1 calc R . . . .
H11B H 0.8335 0.3733 0.6642 0.044 Uiso 1 1 calc R . . . .
C12 C 0.82706(17) 0.2045(3) 0.75955(15) 0.0340(5) Uani 1 1 d . . . . .
H12 H 0.8465 0.0801 0.7798 0.041 Uiso 1 1 calc R . . . .
C13 C 0.72213(17) 0.2287(3) 0.73281(16) 0.0331(5) Uani 1 1 d . . . . .
H13 H 0.7048 0.3520 0.7094 0.040 Uiso 1 1 calc R . . . .
C14 C 0.66126(18) 0.1035(4) 0.65221(18) 0.0420(6) Uani 1 1 d . . . . .
C15 C 0.5614(2) 0.1315(6) 0.6443(2) 0.0602(9) Uani 1 1 d . . . . .
H15A H 0.5300 0.2352 0.6055 0.072 Uiso 1 1 calc R . . . .
H15B H 0.5208 0.0265 0.6168 0.072 Uiso 1 1 calc R . . . .
C16 C 0.57636(19) 0.1610(5) 0.74072(19) 0.0504(7) Uani 1 1 d . . . . .
H16A H 0.5569 0.0548 0.7626 0.060 Uiso 1 1 calc R . . . .
H16B H 0.5373 0.2619 0.7419 0.060 Uiso 1 1 calc R . . . .
C17 C 0.68437(18) 0.1997(3) 0.80307(17) 0.0365(6) Uani 1 1 d . . . . .
H17 H 0.7144 0.0895 0.8379 0.044 Uiso 1 1 calc R . . . .
C20 C 0.70039(17) 0.3473(4) 0.87337(16) 0.0367(5) Uani 1 1 d . . . . .
C22 C 0.6825(2) 0.5322(4) 0.83126(19) 0.0443(6) Uani 1 1 d . . . . .
H22A H 0.6188 0.5335 0.7768 0.053 Uiso 1 1 calc R . . . .
H22B H 0.7304 0.5557 0.8101 0.053 Uiso 1 1 calc R . . . .
C23 C 0.6867(2) 0.6831(4) 0.8950(2) 0.0496(7) Uani 1 1 d . . . . .
H23A H 0.7255 0.6438 0.9590 0.060 Uiso 1 1 calc R . . . .
H23B H 0.7201 0.7845 0.8850 0.060 Uiso 1 1 calc R . . . .
C24 C 0.5916(2) 0.7455(4) 0.8832(2) 0.0569(8) Uani 1 1 d . . . . .
H24 H 0.5389 0.7319 0.8240 0.068 Uiso 1 1 calc R . . . .
C25 C 0.5733(2) 0.8170(5) 0.9460(3) 0.0620(8) Uani 1 1 d . . . . .
C26 C 0.6464(3) 0.8423(6) 1.0427(3) 0.0871(13) Uani 1 1 d . . . . .
H26A H 0.6331 0.7624 1.0818 0.131 Uiso 1 1 calc GR . . . .
H26B H 0.6444 0.9646 1.0609 0.131 Uiso 1 1 calc GR . . . .
H26C H 0.7098 0.8167 1.0491 0.131 Uiso 1 1 calc GR . . . .
C27 C 0.4752(3) 0.8835(7) 0.9223(4) 0.1044(17) Uani 1 1 d . . . . .
H27A H 0.4342 0.8756 0.8561 0.157 Uiso 1 1 calc GR . . . .
H27B H 0.4792 1.0066 0.9418 0.157 Uiso 1 1 calc GR . . . .
H27C H 0.4480 0.8116 0.9536 0.157 Uiso 1 1 calc GR . . . .
C21 C 0.6400(2) 0.3118(4) 0.92165(19) 0.0466(7) Uani 1 1 d . . . . .
H21A H 0.6449 0.1869 0.9386 0.070 Uiso 1 1 calc GR . . . .
H21B H 0.5731 0.3411 0.8805 0.070 Uiso 1 1 calc GR . . . .
H21C H 0.6633 0.3846 0.9768 0.070 Uiso 1 1 calc GR . . . .
C30 C 0.7941(2) 0.3577(4) 0.4774(2) 0.0488(7) Uani 1 1 d . . . . .
H30A H 0.8158 0.4374 0.5299 0.073 Uiso 1 1 calc GR . . . .
H30B H 0.7270 0.3819 0.4348 0.073 Uiso 1 1 calc GR . . . .
H30C H 0.8329 0.3764 0.4463 0.073 Uiso 1 1 calc GR . . . .
C19 C 0.6374(2) 0.3505(5) 0.5389(2) 0.0608(9) Uani 1 1 d . . . . .
H19A H 0.6251 0.3722 0.4760 0.091 Uiso 1 1 calc GR . . . .
H19B H 0.6861 0.4330 0.5802 0.091 Uiso 1 1 calc GR . . . .
H19C H 0.5783 0.3677 0.5431 0.091 Uiso 1 1 calc GR . . . .
C18 C 0.6878(3) -0.0906(4) 0.6788(2) 0.0556(8) Uani 1 1 d . . . . .
H18A H 0.6411 -0.1671 0.6312 0.083 Uiso 1 1 calc GR . . . .
H18B H 0.6879 -0.1146 0.7370 0.083 Uiso 1 1 calc GR . . . .
H18C H 0.7515 -0.1139 0.6853 0.083 Uiso 1 1 calc GR . . . .
C29 C 0.7136(3) -0.1745(6) 0.3050(2) 0.0717(11) Uani 1 1 d . . . . .
H29A H 0.7378 -0.2099 0.2628 0.108 Uiso 1 1 calc GR . . . .
H29B H 0.6447 -0.1534 0.2707 0.108 Uiso 1 1 calc GR . . . .
H29C H 0.7261 -0.2685 0.3498 0.108 Uiso 1 1 calc GR . . . .
C28 C 0.7302(2) 0.1477(5) 0.28588(19) 0.0612(9) Uani 1 1 d . . . . .
H28A H 0.7698 0.2523 0.3132 0.092 Uiso 1 1 calc GR . . . .
H28B H 0.6635 0.1751 0.2685 0.092 Uiso 1 1 calc GR . . . .
H28C H 0.7355 0.1124 0.2315 0.092 Uiso 1 1 calc GR . . . .
C31 C 0.83941(18) 0.2799(3) 1.02682(16) 0.0350(5) Uani 1 1 d . . . . .
H31 H 0.8027 0.1726 1.0266 0.042 Uiso 1 1 calc R . . . .
C32 C 0.94389(19) 0.2349(3) 1.05999(18) 0.0385(6) Uani 1 1 d . . . . .
H32 H 0.9759 0.3430 1.0528 0.046 Uiso 1 1 calc R . . . .
C33 C 0.99385(19) 0.1855(4) 1.16168(18) 0.0406(6) Uani 1 1 d . . . . .
H33 H 0.9706 0.0670 1.1690 0.049 Uiso 1 1 calc R . . . .
C34 C 0.9737(2) 0.3184(4) 1.21904(18) 0.0438(6) Uani 1 1 d . . . . .
C35 C 0.8675(2) 0.3588(4) 1.17611(17) 0.0409(6) Uani 1 1 d . . . . .
H35 H 0.8327 0.2501 1.1781 0.049 Uiso 1 1 calc R . . . .
C36 C 0.8439(2) 0.5080(4) 1.2231(2) 0.0512(7) Uani 1 1 d . . . . .
H36A H 0.7738 0.5236 1.1934 0.061 Uiso 1 1 calc R . . . .
H36B H 0.8655 0.4754 1.2876 0.061 Uiso 1 1 calc R . . . .
O9 O 0.91820(15) -0.2308(3) 1.06782(17) 0.0589(5) Uani 1 1 d . . . . .
H9A H 0.9795 -0.2405 1.1027 0.088 Uiso 1 1 d G . . . .
H9B H 0.9051 -0.3084 1.0249 0.088 Uiso 1 1 d G . . . .
H1 H 0.896(3) -0.122(6) 0.299(3) 0.075(13) Uiso 1 1 d . . . . .
H8 H 0.887(3) 0.677(6) 1.173(3) 0.074(12) Uiso 1 1 d . . . . .
H6 H 0.976(3) 0.172(7) 1.308(3) 0.098(17) Uiso 1 1 d . . . . .
H34 H 1.0083(17) 0.429(4) 1.2227(17) 0.029(6) Uiso 1 1 d . . . . .
H5 H 1.105(3) 0.059(6) 1.188(3) 0.077(13) Uiso 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
O1 C3 1.437(3) . ?
O1 H1 0.78(4) . ?
O2 H2 0.8400 . ?
O2 C12 1.442(3) . ?
O7 C31 1.415(3) . ?
O7 C35 1.433(3) . ?
O3 C20 1.477(3) . ?
O3 C31 1.393(3) . ?
O4 H4 0.8400 . ?
O4 C32 1.417(3) . ?
O5 C33 1.411(3) . ?
O5 H5 0.93(4) . ?
O6 C34 1.423(3) . ?
O6 H6 0.82(5) . ?
O8 C36 1.410(4) . ?
O8 H8 0.79(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.539(3) . ?
C1 C10 1.539(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.510(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.540(4) . ?
C4 C5 1.567(3) . ?
C4 C29 1.551(5) . ?
C4 C28 1.529(5) . ?
C5 H5A 1.0000 . ?
C5 C6 1.528(4) . ?
C5 C10 1.557(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.531(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.537(4) . ?
C8 C9 1.563(3) . ?
C8 C14 1.580(4) . ?
C8 C19 1.535(5) . ?
C9 H9 1.0000 . ?
C9 C10 1.578(3) . ?
C9 C11 1.539(3) . ?
C10 C30 1.540(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.529(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.519(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.552(3) . ?
C13 C17 1.554(3) . ?
C14 C15 1.541(4) . ?
C14 C18 1.538(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.518(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.558(4) . ?
C17 H17 1.0000 . ?
C17 C20 1.548(4) . ?
C20 C22 1.532(4) . ?
C20 C21 1.532(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.538(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.502(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.320(4) . ?
C25 C26 1.485(5) . ?
C25 C27 1.502(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.520(4) . ?
C32 H32 1.0000 . ?
C32 C33 1.535(4) . ?
C33 H33 1.0000 . ?
C33 C34 1.519(4) . ?
C34 C35 1.520(4) . ?
C34 H34 0.99(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.516(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O9 H9A 0.8699 . ?
O9 H9B 0.8701 . ?

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
C3 O1 H1 113(3) . . ?
C12 O2 H2 109.5 . . ?
C31 O7 C35 113.02(19) . . ?
C31 O3 C20 122.41(18) . . ?
C32 O4 H4 109.5 . . ?
C33 O5 H5 104(3) . . ?
C34 O6 H6 106(3) . . ?
C36 O8 H8 109(3) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C10 C1 H1A 109.1 . . ?
C10 C1 H1B 109.1 . . ?
C10 C1 C2 112.7(2) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 112.2(2) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
O1 C3 C2 106.3(2) . . ?
O1 C3 H3 107.9 . . ?
O1 C3 C4 111.9(2) . . ?
C2 C3 H3 107.9 . . ?
C2 C3 C4 114.6(2) . . ?
C4 C3 H3 107.9 . . ?
C3 C4 C5 109.1(2) . . ?
C3 C4 C29 106.8(3) . . ?
C29 C4 C5 108.6(2) . . ?
C28 C4 C3 111.2(2) . . ?
C28 C4 C5 112.8(3) . . ?
C28 C4 C29 108.1(3) . . ?
C4 C5 H5A 104.7 . . ?
C6 C5 C4 113.1(2) . . ?
C6 C5 H5A 104.7 . . ?
C6 C5 C10 111.1(2) . . ?
C10 C5 C4 117.3(2) . . ?
C10 C5 H5A 104.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 C7 110.9(2) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C6 C7 C8 113.2(3) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 C9 108.9(2) . . ?
C7 C8 C14 110.0(2) . . ?
C9 C8 C14 107.5(2) . . ?
C19 C8 C7 108.4(3) . . ?
C19 C8 C9 112.2(2) . . ?
C19 C8 C14 110.0(2) . . ?
C8 C9 H9 104.9 . . ?
C8 C9 C10 115.30(19) . . ?
C10 C9 H9 104.9 . . ?
C11 C9 C8 111.2(2) . . ?
C11 C9 H9 104.9 . . ?
C11 C9 C10 114.3(2) . . ?
C1 C10 C5 107.0(2) . . ?
C1 C10 C9 108.3(2) . . ?
C1 C10 C30 107.2(2) . . ?
C5 C10 C9 105.5(2) . . ?
C30 C10 C5 115.3(2) . . ?
C30 C10 C9 113.1(2) . . ?
C9 C11 H11A 108.9 . . ?
C9 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C9 113.5(2) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
O2 C12 C11 105.65(19) . . ?
O2 C12 H12 109.6 . . ?
O2 C12 C13 112.3(2) . . ?
C11 C12 H12 109.6 . . ?
C13 C12 C11 110.2(2) . . ?
C13 C12 H12 109.6 . . ?
C12 C13 H13 106.9 . . ?
C12 C13 C14 109.4(2) . . ?
C12 C13 C17 121.2(2) . . ?
C14 C13 H13 106.9 . . ?
C14 C13 C17 104.8(2) . . ?
C17 C13 H13 106.9 . . ?
C13 C14 C8 108.7(2) . . ?
C15 C14 C8 115.7(2) . . ?
C15 C14 C13 100.9(2) . . ?
C18 C14 C8 112.9(2) . . ?
C18 C14 C13 111.3(2) . . ?
C18 C14 C15 106.8(3) . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C16 C15 C14 106.5(2) . . ?
C16 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
C15 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
C15 C16 C17 107.9(2) . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
C13 C17 C16 102.7(2) . . ?
C13 C17 H17 107.7 . . ?
C16 C17 H17 107.7 . . ?
C20 C17 C13 118.4(2) . . ?
C20 C17 C16 112.1(2) . . ?
C20 C17 H17 107.7 . . ?
O3 C20 C17 107.42(19) . . ?
O3 C20 C22 103.2(2) . . ?
O3 C20 C21 111.23(19) . . ?
C22 C20 C17 112.9(2) . . ?
C22 C20 C21 111.8(2) . . ?
C21 C20 C17 110.1(2) . . ?
C20 C22 H22A 108.4 . . ?
C20 C22 H22B 108.4 . . ?
C20 C22 C23 115.4(2) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C22 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C22 115.3(3) . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C23 C24 H24 116.4 . . ?
C25 C24 C23 127.2(3) . . ?
C25 C24 H24 116.4 . . ?
C24 C25 C26 123.7(3) . . ?
C24 C25 C27 121.1(4) . . ?
C26 C25 C27 115.3(3) . . ?
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 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C30 H30A 109.5 . . ?
C10 C30 H30B 109.5 . . ?
C10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C31 H31 110.6 . . ?
O7 C31 C32 109.7(2) . . ?
O3 C31 O7 107.1(2) . . ?
O3 C31 H31 110.6 . . ?
O3 C31 C32 107.95(19) . . ?
C32 C31 H31 110.6 . . ?
O4 C32 C31 110.9(2) . . ?
O4 C32 H32 107.5 . . ?
O4 C32 C33 111.7(2) . . ?
C31 C32 H32 107.5 . . ?
C31 C32 C33 111.5(2) . . ?
C33 C32 H32 107.5 . . ?
O5 C33 C32 109.8(2) . . ?
O5 C33 H33 108.8 . . ?
O5 C33 C34 108.5(2) . . ?
C32 C33 H33 108.8 . . ?
C34 C33 C32 111.9(2) . . ?
C34 C33 H33 108.8 . . ?
O6 C34 C33 111.2(2) . . ?
O6 C34 C35 110.8(2) . . ?
O6 C34 H34 106.4(15) . . ?
C33 C34 C35 110.7(2) . . ?
C33 C34 H34 109.1(15) . . ?
C35 C34 H34 108.6(15) . . ?
O7 C35 C34 110.8(2) . . ?
O7 C35 H35 109.0 . . ?
O7 C35 C36 105.7(2) . . ?
C34 C35 H35 109.0 . . ?
C36 C35 C34 113.3(2) . . ?
C36 C35 H35 109.0 . . ?
O8 C36 C35 113.1(2) . . ?
O8 C36 H36A 109.0 . . ?
O8 C36 H36B 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
H9A O9 H9B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 C5 -168.5(2) . . . . ?
O1 C3 C4 C29 74.3(3) . . . . ?
O1 C3 C4 C28 -43.5(3) . . . . ?
O2 C12 C13 C14 176.9(2) . . . . ?
O2 C12 C13 C17 -61.1(3) . . . . ?
O7 C31 C32 O4 179.32(19) . . . . ?
O7 C31 C32 C33 54.2(3) . . . . ?
O7 C35 C36 O8 -60.4(3) . . . . ?
O3 C20 C22 C23 -70.6(3) . . . . ?
O3 C31 C32 O4 -64.3(3) . . . . ?
O3 C31 C32 C33 170.7(2) . . . . ?
O4 C32 C33 O5 66.4(3) . . . . ?
O4 C32 C33 C34 -173.0(2) . . . . ?
O5 C33 C34 O6 -67.3(3) . . . . ?
O5 C33 C34 C35 169.2(2) . . . . ?
O6 C34 C35 O7 -177.6(2) . . . . ?
O6 C34 C35 C36 63.8(3) . . . . ?
C1 C2 C3 O1 177.4(2) . . . . ?
C1 C2 C3 C4 53.3(3) . . . . ?
C2 C1 C10 C5 55.2(3) . . . . ?
C2 C1 C10 C9 168.6(2) . . . . ?
C2 C1 C10 C30 -69.1(3) . . . . ?
C2 C3 C4 C5 -47.4(3) . . . . ?
C2 C3 C4 C29 -164.6(3) . . . . ?
C2 C3 C4 C28 77.6(3) . . . . ?
C3 C4 C5 C6 -179.6(3) . . . . ?
C3 C4 C5 C10 49.2(3) . . . . ?
C4 C5 C6 C7 164.1(3) . . . . ?
C4 C5 C10 C1 -53.1(3) . . . . ?
C4 C5 C10 C9 -168.4(2) . . . . ?
C4 C5 C10 C30 66.1(3) . . . . ?
C5 C6 C7 C8 56.8(4) . . . . ?
C6 C5 C10 C1 174.7(2) . . . . ?
C6 C5 C10 C9 59.4(3) . . . . ?
C6 C5 C10 C30 -66.1(3) . . . . ?
C6 C7 C8 C9 -50.7(4) . . . . ?
C6 C7 C8 C14 -168.2(3) . . . . ?
C6 C7 C8 C19 71.5(3) . . . . ?
C7 C8 C9 C10 52.9(3) . . . . ?
C7 C8 C9 C11 -174.9(2) . . . . ?
C7 C8 C14 C13 -179.9(2) . . . . ?
C7 C8 C14 C15 -67.4(3) . . . . ?
C7 C8 C14 C18 56.1(3) . . . . ?
C8 C9 C10 C1 -171.2(2) . . . . ?
C8 C9 C10 C5 -56.8(3) . . . . ?
C8 C9 C10 C30 70.1(3) . . . . ?
C8 C9 C11 C12 53.4(3) . . . . ?
C8 C14 C15 C16 -151.5(3) . . . . ?
C9 C8 C14 C13 61.7(3) . . . . ?
C9 C8 C14 C15 174.3(3) . . . . ?
C9 C8 C14 C18 -62.2(3) . . . . ?
C9 C11 C12 O2 -175.9(2) . . . . ?
C9 C11 C12 C13 -54.5(3) . . . . ?
C10 C1 C2 C3 -57.7(3) . . . . ?
C10 C5 C6 C7 -61.7(4) . . . . ?
C10 C9 C11 C12 -173.9(2) . . . . ?
C11 C9 C10 C1 58.1(3) . . . . ?
C11 C9 C10 C5 172.5(2) . . . . ?
C11 C9 C10 C30 -60.6(3) . . . . ?
C11 C12 C13 C14 59.5(3) . . . . ?
C11 C12 C13 C17 -178.6(2) . . . . ?
C12 C13 C14 C8 -64.6(3) . . . . ?
C12 C13 C14 C15 173.3(2) . . . . ?
C12 C13 C14 C18 60.3(3) . . . . ?
C12 C13 C17 C16 -157.4(2) . . . . ?
C12 C13 C17 C20 78.5(3) . . . . ?
C13 C14 C15 C16 -34.4(3) . . . . ?
C13 C17 C20 O3 -71.1(3) . . . . ?
C13 C17 C20 C22 42.0(3) . . . . ?
C13 C17 C20 C21 167.7(2) . . . . ?
C14 C8 C9 C10 171.9(2) . . . . ?
C14 C8 C9 C11 -55.8(3) . . . . ?
C14 C13 C17 C16 -33.2(3) . . . . ?
C14 C13 C17 C20 -157.4(2) . . . . ?
C14 C15 C16 C17 14.6(4) . . . . ?
C15 C16 C17 C13 11.5(3) . . . . ?
C15 C16 C17 C20 139.7(3) . . . . ?
C16 C17 C20 O3 169.6(2) . . . . ?
C16 C17 C20 C22 -77.3(3) . . . . ?
C16 C17 C20 C21 48.3(3) . . . . ?
C17 C13 C14 C8 164.1(2) . . . . ?
C17 C13 C14 C15 42.0(3) . . . . ?
C17 C13 C14 C18 -71.0(3) . . . . ?
C17 C20 C22 C23 173.7(2) . . . . ?
C20 O3 C31 O7 -85.0(2) . . . . ?
C20 O3 C31 C32 156.8(2) . . . . ?
C20 C22 C23 C24 -98.8(3) . . . . ?
C22 C23 C24 C25 151.7(3) . . . . ?
C23 C24 C25 C26 -2.2(6) . . . . ?
C23 C24 C25 C27 176.1(4) . . . . ?
C21 C20 C22 C23 49.0(3) . . . . ?
C19 C8 C9 C10 -67.1(3) . . . . ?
C19 C8 C9 C11 65.2(3) . . . . ?
C19 C8 C14 C13 -60.6(3) . . . . ?
C19 C8 C14 C15 52.0(3) . . . . ?
C19 C8 C14 C18 175.4(2) . . . . ?
C18 C14 C15 C16 81.9(3) . . . . ?
C29 C4 C5 C6 -63.5(4) . . . . ?
C29 C4 C5 C10 165.2(3) . . . . ?
C28 C4 C5 C6 56.3(3) . . . . ?
C28 C4 C5 C10 -75.0(3) . . . . ?
C31 O7 C35 C34 62.9(3) . . . . ?
C31 O7 C35 C36 -174.0(2) . . . . ?
C31 O3 C20 C17 -103.8(2) . . . . ?
C31 O3 C20 C22 136.8(2) . . . . ?
C31 O3 C20 C21 16.8(3) . . . . ?
C31 C32 C33 O5 -169.0(2) . . . . ?
C31 C32 C33 C34 -48.4(3) . . . . ?
C32 C33 C34 O6 171.3(2) . . . . ?
C32 C33 C34 C35 47.8(3) . . . . ?
C33 C34 C35 O7 -53.9(3) . . . . ?
C33 C34 C35 C36 -172.4(2) . . . . ?
C34 C35 C36 O8 61.0(3) . . . . ?
C35 O7 C31 O3 -179.42(19) . . . . ?
C35 O7 C31 C32 -62.5(3) . . . . ?

_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_s280_0m
_database_code_depnum_ccdc_archive 'CCDC 1922236'
loop_
_audit_author_name
_audit_author_address
'jinyao chen'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;
_audit_creation_date             2019-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H62 O8), 4(H2O)'
_chemical_formula_sum            'C72 H132 O20'
_chemical_formula_weight         1317.80
_chemical_absolute_configuration rmad
_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                   15.99620(10)
_cell_length_b                   11.95430(10)
_cell_length_c                   20.1400(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.98
_cell_angle_gamma                90
_cell_volume                     3767.41(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    170.15
_cell_measurement_theta_max      67.11
_cell_measurement_theta_min      2.243
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0675 before and 0.0367 after correction. The Ratio of minimum to maximum transmission is 0.8813. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25800
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.781
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.871
_reflns_Friedel_fraction_max     0.869
_reflns_number_gt                11898
_reflns_number_total             12553
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    ?
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 5078 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         12553
_refine_ls_number_restraints     789
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.010
_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)+(0.0880P)²+0.4905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1275
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: O12(0.5) O11(0.5) O10(0.5) O1AA(0.5) O0AA(0.5)
4.a Ternary CH refined with riding coordinates:
 C9A(H9A), C5A(H5AA), C13A(H13A), C17A(H17A), C35A(H35A), C32A(H32A),
 C31A(H31A), C34A(H34A), C33A(H33A), C12A(H12A), C3A(H3A), C5(H5), C9(H9),
 C3(H3), C31(H31), C32(H32), C13(H13), C17(H17), C12(H12), C35(H35), C34(H34),
 C33(H33)
4.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C11A(H11A,H11B), C36A(H36A,H36B), C22A(H22A,H22B), C15A(H15A,
 H15B), C1A(H1AA,H1AB), C7A(H7AA,H7AB), C6A(H6AA,H6AB), C23A(H23A,H23B),
 C16A(H16A,H16B), C2(H2B,H2C), C1(H1B,H1C), C6(H6B,H6C), C11(H11C,H11D), C7(H7A,
 H7B), C22(H22C,H22D), C16(H16C,H16D), C23(H23C,H23D), C36(H36C,H36D), C15(H15C,
 H15D)
4.c Aromatic/amide H refined with riding coordinates:
 C24A(H24A), C24(H24)
4.d Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C30A(H30A,H30B,H30C), C28A(H28A,
 H28B,H28C), C29A(H29A,H29B,H29C), C21A(H21A,H21B,H21C), C27A(H27A,H27B,H27C),
 C28(H28D,H28E,H28F), C21(H21D,H21E,H21F), C18(H18D,H18E,H18F), C19(H19D,H19E,
 H19F), C30(H30D,H30E,H30F), C29(H29D,H29E,H29F), C27(H27D,H27E,H27F),
 C26A(H26A,H26B,H26C), C26(H26D,H26E,H26F)
4.e Idealised tetrahedral OH refined as rotating group:
 O2A(H2A), O8A(H8A), O5A(H5A), O1A(H1A), O6A(H6A), O4A(H4A), O6(H6), O1(H1),
 O2(H2), O4(H4), O5(H5B), O8(H8)
;
_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
O7A O 0.62873(12) 0.83536(16) 0.88980(9) 0.0411(4) Uani 1 1 d . U . . .
O2A O 0.59967(11) 0.75657(18) 0.74294(10) 0.0424(4) Uani 1 1 d . U . . .
H2A H 0.621889 0.805005 0.769688 0.064 Uiso 1 1 calc GR . . . .
O3A O 0.71959(11) 0.88862(16) 0.82407(9) 0.0381(4) Uani 1 1 d . U . . .
O8A O 0.56814(18) 0.6494(2) 0.95405(12) 0.0604(6) Uani 1 1 d . U . . .
H8A H 0.577941 0.632868 0.916900 0.091 Uiso 1 1 calc GR . . . .
C9A C 0.63363(15) 0.6434(2) 0.57665(13) 0.0340(5) Uani 1 1 d . U . . .
H9A H 0.636075 0.717820 0.556717 0.041 Uiso 1 1 calc R . . . .
O5A O 0.5777(2) 1.1601(2) 0.93542(14) 0.0700(7) Uani 1 1 d . U . . .
H5A H 0.609866 1.208675 0.954974 0.105 Uiso 1 1 calc GR . . . .
C8A C 0.72936(16) 0.6071(2) 0.59908(13) 0.0380(6) Uani 1 1 d . U . . .
C5A C 0.62436(16) 0.5700(2) 0.45930(13) 0.0385(6) Uani 1 1 d . U . . .
H5AA H 0.636797 0.648718 0.451771 0.046 Uiso 1 1 calc R . . . .
C14A C 0.77589(16) 0.7049(2) 0.64375(14) 0.0386(6) Uani 1 1 d . U . . .
C13A C 0.73633(16) 0.7253(2) 0.70736(12) 0.0340(5) Uani 1 1 d . U . . .
H13A H 0.741129 0.654936 0.732889 0.041 Uiso 1 1 calc R . . . .
C2A C 0.44028(19) 0.5980(3) 0.42613(16) 0.0531(7) Uani 1 1 d . U . . .
H2AA H 0.420829 0.522079 0.430869 0.064 Uiso 1 1 calc R . . . .
H2AB H 0.390314 0.645162 0.412639 0.064 Uiso 1 1 calc R . . . .
O1A O 0.43867(15) 0.5695(3) 0.30811(12) 0.0644(6) Uani 1 1 d . U . . .
H1A H 0.461731 0.586746 0.276811 0.097 Uiso 1 1 calc GR . . . .
C11A C 0.59476(16) 0.6636(2) 0.63896(13) 0.0373(5) Uani 1 1 d . U . . .
H11A H 0.535520 0.685792 0.623927 0.045 Uiso 1 1 calc R . . . .
H11B H 0.595644 0.594006 0.663867 0.045 Uiso 1 1 calc R . . . .
C36A C 0.5321(2) 0.7581(3) 0.95087(18) 0.0573(8) Uani 1 1 d . U . . .
H36A H 0.505355 0.768646 0.989457 0.069 Uiso 1 1 calc R . . . .
H36B H 0.487942 0.764269 0.909989 0.069 Uiso 1 1 calc R . . . .
C17A C 0.79883(16) 0.8093(3) 0.74991(14) 0.0390(6) Uani 1 1 d . U . . .
H17A H 0.786592 0.882634 0.728342 0.047 Uiso 1 1 calc R . . . .
C35A C 0.5972(2) 0.8493(3) 0.95083(14) 0.0448(6) Uani 1 1 d . U . . .
H35A H 0.644289 0.840021 0.990187 0.054 Uiso 1 1 calc R . . . .
O6A O 0.5355(2) 0.9756(3) 1.01676(16) 0.0853(10) Uani 1 1 d . U . . .
H6A H 0.510595 1.035121 1.018828 0.128 Uiso 1 1 calc GR . . . .
C10A C 0.57608(16) 0.5729(2) 0.51880(13) 0.0380(5) Uani 1 1 d . U . . .
C32A C 0.6582(2) 1.0316(3) 0.88001(15) 0.0461(6) Uani 1 1 d . U . . .
H32A H 0.612857 1.038317 0.839198 0.055 Uiso 1 1 calc R . . . .
C31A C 0.69400(17) 0.9131(2) 0.88421(13) 0.0385(5) Uani 1 1 d . U . . .
H31A H 0.742209 0.906006 0.922930 0.046 Uiso 1 1 calc R . . . .
C34A C 0.5583(2) 0.9663(3) 0.95256(16) 0.0535(7) Uani 1 1 d . U . . .
H34A H 0.506696 0.972123 0.916659 0.064 Uiso 1 1 calc R . . . .
C18A C 0.7743(2) 0.8154(3) 0.60224(15) 0.0480(7) Uani 1 1 d . U . . .
H18A H 0.716280 0.839337 0.586685 0.072 Uiso 1 1 calc GR . . . .
H18B H 0.800136 0.802603 0.563918 0.072 Uiso 1 1 calc GR . . . .
H18C H 0.805662 0.872378 0.630596 0.072 Uiso 1 1 calc GR . . . .
C20A C 0.79794(16) 0.8249(3) 0.82589(14) 0.0408(6) Uani 1 1 d . U . . .
C33A C 0.6209(2) 1.0553(3) 0.94224(16) 0.0522(7) Uani 1 1 d . U . . .
H33A H 0.667543 1.057807 0.982351 0.063 Uiso 1 1 calc R . . . .
C12A C 0.64137(15) 0.7529(2) 0.68644(12) 0.0349(5) Uani 1 1 d . U . . .
H12A H 0.634589 0.825333 0.663178 0.042 Uiso 1 1 calc R . . . .
C3A C 0.49291(19) 0.6011(3) 0.37167(15) 0.0490(7) Uani 1 1 d . U . . .
H3A H 0.510895 0.678669 0.367409 0.059 Uiso 1 1 calc R . . . .
O4A O 0.7232(2) 1.1093(2) 0.87630(17) 0.0748(7) Uani 1 1 d . U . . .
H4A H 0.709515 1.171024 0.888212 0.112 Uiso 1 1 calc GR . . . .
C22A C 0.7980(2) 0.7121(3) 0.86225(15) 0.0470(7) Uani 1 1 d . U . . .
H22A H 0.741987 0.678864 0.847008 0.056 Uiso 1 1 calc R . . . .
H22B H 0.838701 0.663953 0.846557 0.056 Uiso 1 1 calc R . . . .
C15A C 0.86918(18) 0.6857(3) 0.67850(16) 0.0522(7) Uani 1 1 d . U . . .
H15A H 0.906617 0.698125 0.646999 0.063 Uiso 1 1 calc R . . . .
H15B H 0.877560 0.610071 0.696023 0.063 Uiso 1 1 calc R . . . .
C19A C 0.7393(2) 0.4965(3) 0.63975(17) 0.0521(7) Uani 1 1 d . U . . .
H19A H 0.711344 0.437152 0.611476 0.078 Uiso 1 1 calc GR . . . .
H19B H 0.713932 0.504424 0.678689 0.078 Uiso 1 1 calc GR . . . .
H19C H 0.798927 0.479135 0.654324 0.078 Uiso 1 1 calc GR . . . .
C1A C 0.49224(18) 0.6381(3) 0.49420(16) 0.0468(6) Uani 1 1 d . U . . .
H1AA H 0.457406 0.631668 0.528107 0.056 Uiso 1 1 calc R . . . .
H1AB H 0.505753 0.716674 0.490357 0.056 Uiso 1 1 calc R . . . .
C4A C 0.57389(19) 0.5286(3) 0.38884(14) 0.0454(6) Uani 1 1 d . U . . .
C7A C 0.76830(18) 0.5879(3) 0.53637(15) 0.0472(7) Uani 1 1 d . U . . .
H7AA H 0.777376 0.659806 0.516698 0.057 Uiso 1 1 calc R . . . .
H7AB H 0.823620 0.552300 0.550566 0.057 Uiso 1 1 calc R . . . .
C6A C 0.71281(19) 0.5159(3) 0.48229(15) 0.0469(7) Uani 1 1 d . U . . .
H6AA H 0.706543 0.441893 0.500450 0.056 Uiso 1 1 calc R . . . .
H6AB H 0.739961 0.507979 0.443720 0.056 Uiso 1 1 calc R . . . .
C30A C 0.5527(2) 0.4572(3) 0.54381(16) 0.0520(7) Uani 1 1 d . U . . .
H30A H 0.544987 0.463404 0.589679 0.078 Uiso 1 1 calc GR . . . .
H30B H 0.597928 0.405191 0.542074 0.078 Uiso 1 1 calc GR . . . .
H30C H 0.500722 0.431162 0.515229 0.078 Uiso 1 1 calc GR . . . .
C28A C 0.6269(2) 0.5524(4) 0.33532(16) 0.0609(9) Uani 1 1 d . U . . .
H28A H 0.675416 0.503351 0.342269 0.091 Uiso 1 1 calc GR . . . .
H28B H 0.646036 0.628688 0.339217 0.091 Uiso 1 1 calc GR . . . .
H28C H 0.592393 0.540138 0.290889 0.091 Uiso 1 1 calc GR . . . .
C24A C 0.8351(3) 0.5945(4) 0.9665(2) 0.0795(12) Uani 1 1 d . U . . .
H24A H 0.791294 0.543081 0.952866 0.095 Uiso 1 1 calc R . . . .
C29A C 0.5523(2) 0.4043(3) 0.38600(18) 0.0578(8) Uani 1 1 d . U . . .
H29A H 0.508674 0.390295 0.411237 0.087 Uiso 1 1 calc GR . . . .
H29B H 0.602571 0.362082 0.405357 0.087 Uiso 1 1 calc GR . . . .
H29C H 0.532235 0.382079 0.339622 0.087 Uiso 1 1 calc GR . . . .
C25A C 0.9052(4) 0.5554(5) 1.0077(2) 0.0868(14) Uani 1 1 d . U . . .
C23A C 0.8185(3) 0.7085(4) 0.93990(18) 0.0727(11) Uani 1 1 d . U . . .
H23A H 0.868296 0.754643 0.956711 0.087 Uiso 1 1 calc R . . . .
H23B H 0.770895 0.739806 0.956653 0.087 Uiso 1 1 calc R . . . .
C16A C 0.88699(18) 0.7713(3) 0.73661(16) 0.0521(7) Uani 1 1 d . U . . .
H16A H 0.917973 0.834971 0.723987 0.063 Uiso 1 1 calc R . . . .
H16B H 0.921045 0.737614 0.777128 0.063 Uiso 1 1 calc R . . . .
C21A C 0.8726(2) 0.9010(3) 0.85775(18) 0.0570(8) Uani 1 1 d . U . . .
H21A H 0.864674 0.926921 0.901121 0.085 Uiso 1 1 calc GR . . . .
H21B H 0.874846 0.963919 0.828540 0.085 Uiso 1 1 calc GR . . . .
H21C H 0.925189 0.859838 0.863526 0.085 Uiso 1 1 calc GR . . . .
C27A C 0.9092(5) 0.4362(6) 1.0290(3) 0.127(2) Uani 1 1 d . U . . .
H27A H 0.958431 0.401532 1.017395 0.191 Uiso 1 1 calc GR . . . .
H27B H 0.858498 0.398299 1.006079 0.191 Uiso 1 1 calc GR . . . .
H27C H 0.913379 0.431862 1.077123 0.191 Uiso 1 1 calc GR . . . .
O3 O 0.32785(12) 0.26197(18) 0.77657(9) 0.0436(4) Uani 1 1 d . U . . .
O7 O 0.36806(13) 0.44314(18) 0.76862(11) 0.0472(5) Uani 1 1 d . U . . .
O6 O 0.57535(16) 0.5821(2) 0.82130(12) 0.0601(6) Uani 1 1 d . U . . .
H6 H 0.583014 0.633857 0.796502 0.090 Uiso 1 1 calc GR . . . .
C10 C -0.06008(17) 0.2087(2) 0.51966(14) 0.0397(6) Uani 1 1 d . U . . .
O1 O -0.20238(16) 0.0656(2) 0.33047(11) 0.0596(6) Uani 1 1 d . U . . .
H1 H -0.212691 -0.001501 0.325897 0.089 Uiso 1 1 calc GR . . . .
O2 O 0.22335(13) 0.3232(2) 0.65679(12) 0.0566(6) Uani 1 1 d . U . . .
H2 H 0.264633 0.310058 0.687432 0.085 Uiso 1 1 calc GR . . . .
C5 C -0.12980(16) 0.1173(2) 0.51908(14) 0.0388(6) Uani 1 1 d . U . . .
H5 H -0.097924 0.046836 0.522425 0.047 Uiso 1 1 calc R . . . .
C3AA C -0.19889(17) 0.1048(2) 0.45180(15) 0.0416(6) Uani 1 1 d . U . . .
C9 C 0.01181(16) 0.1841(2) 0.58433(14) 0.0387(6) Uani 1 1 d . U . . .
H9 H 0.034749 0.110927 0.575413 0.046 Uiso 1 1 calc R . . . .
O4 O 0.50129(16) 0.1936(2) 0.79882(14) 0.0640(6) Uani 1 1 d . U . . .
H4 H 0.521173 0.193877 0.839768 0.096 Uiso 1 1 calc GR . . . .
C2 C -0.08775(19) 0.1791(3) 0.38963(15) 0.0511(7) Uani 1 1 d . U . . .
H2B H -0.119342 0.248400 0.379377 0.061 Uiso 1 1 calc R . . . .
H2C H -0.058930 0.163435 0.352767 0.061 Uiso 1 1 calc R . . . .
C3 C -0.14859(18) 0.0854(3) 0.39565(15) 0.0451(6) Uani 1 1 d . U . . .
H3 H -0.114101 0.017847 0.407855 0.054 Uiso 1 1 calc R . . . .
C31 C 0.39337(17) 0.3381(3) 0.79946(14) 0.0424(6) Uani 1 1 d . U . . .
H31 H 0.403773 0.344736 0.849002 0.051 Uiso 1 1 calc R . . . .
C32 C 0.47483(19) 0.3031(3) 0.77724(16) 0.0482(7) Uani 1 1 d . U . . .
H32 H 0.463679 0.304638 0.727531 0.058 Uiso 1 1 calc R . . . .
C28 C -0.2535(2) 0.0010(3) 0.45680(16) 0.0517(7) Uani 1 1 d . U . . .
H28D H -0.288663 0.014303 0.489287 0.078 Uiso 1 1 calc GR . . . .
H28E H -0.216940 -0.061929 0.471007 0.078 Uiso 1 1 calc GR . . . .
H28F H -0.289234 -0.014275 0.413226 0.078 Uiso 1 1 calc GR . . . .
C1 C -0.02103(18) 0.1920(3) 0.45658(15) 0.0480(7) Uani 1 1 d . U . . .
H1B H 0.014860 0.125897 0.463235 0.058 Uiso 1 1 calc R . . . .
H1C H 0.015242 0.255606 0.452459 0.058 Uiso 1 1 calc R . . . .
C13 C 0.13618(17) 0.2059(3) 0.71579(14) 0.0420(6) Uani 1 1 d . U . . .
H13 H 0.113581 0.275443 0.730921 0.050 Uiso 1 1 calc R . . . .
C21 C 0.3167(2) 0.1742(3) 0.88238(17) 0.0584(8) Uani 1 1 d . U . . .
H21D H 0.362949 0.219777 0.905758 0.088 Uiso 1 1 calc GR . . . .
H21E H 0.339006 0.106285 0.867536 0.088 Uiso 1 1 calc GR . . . .
H21F H 0.279192 0.156687 0.912488 0.088 Uiso 1 1 calc GR . . . .
C8 C -0.01678(17) 0.1694(3) 0.65323(14) 0.0420(6) Uani 1 1 d . U . . .
C17 C 0.20206(19) 0.1573(3) 0.77739(14) 0.0462(6) Uani 1 1 d . U . . .
H17 H 0.235210 0.100198 0.759291 0.055 Uiso 1 1 calc R . . . .
C6 C -0.16464(18) 0.1206(3) 0.58383(16) 0.0483(7) Uani 1 1 d . U . . .
H6B H -0.211881 0.068498 0.580175 0.058 Uiso 1 1 calc R . . . .
H6C H -0.185720 0.195028 0.590245 0.058 Uiso 1 1 calc R . . . .
C11 C 0.08918(18) 0.2639(3) 0.59333(15) 0.0465(6) Uani 1 1 d . U . . .
H11C H 0.108733 0.267177 0.550889 0.056 Uiso 1 1 calc R . . . .
H11D H 0.070489 0.338455 0.602598 0.056 Uiso 1 1 calc R . . . .
C18 C 0.0919(2) 0.0050(3) 0.67933(18) 0.0536(7) Uani 1 1 d . U . . .
H18D H 0.133080 -0.028632 0.715235 0.080 Uiso 1 1 calc GR . . . .
H18E H 0.117250 0.017111 0.640720 0.080 Uiso 1 1 calc GR . . . .
H18F H 0.043444 -0.043697 0.666868 0.080 Uiso 1 1 calc GR . . . .
C19 C -0.0449(2) 0.2809(3) 0.68044(17) 0.0570(8) Uani 1 1 d . U . . .
H19D H -0.099499 0.302437 0.653948 0.086 Uiso 1 1 calc GR . . . .
H19E H -0.003506 0.337756 0.677303 0.086 Uiso 1 1 calc GR . . . .
H19F H -0.049046 0.271744 0.726996 0.086 Uiso 1 1 calc GR . . . .
C20 C 0.26715(19) 0.2377(3) 0.82104(15) 0.0463(6) Uani 1 1 d . U . . .
C14 C 0.06247(18) 0.1187(3) 0.70387(15) 0.0442(6) Uani 1 1 d . U . . .
C12 C 0.16474(17) 0.2311(3) 0.65005(15) 0.0425(6) Uani 1 1 d . U . . .
H12 H 0.192340 0.164551 0.636002 0.051 Uiso 1 1 calc R . . . .
C30 C -0.0931(2) 0.3304(3) 0.51846(18) 0.0539(7) Uani 1 1 d . U . . .
H30D H -0.134350 0.336227 0.546779 0.081 Uiso 1 1 calc GR . . . .
H30E H -0.119335 0.350788 0.472781 0.081 Uiso 1 1 calc GR . . . .
H30F H -0.046109 0.379850 0.535092 0.081 Uiso 1 1 calc GR . . . .
C35 C 0.4259(2) 0.5304(3) 0.79682(16) 0.0493(7) Uani 1 1 d . U . . .
H35 H 0.428531 0.535607 0.845772 0.059 Uiso 1 1 calc R . . . .
C34 C 0.5148(2) 0.5059(3) 0.78409(15) 0.0512(7) Uani 1 1 d . U . . .
H34 H 0.513590 0.515829 0.735595 0.061 Uiso 1 1 calc R . . . .
C7 C -0.09453(19) 0.0894(3) 0.64435(15) 0.0508(7) Uani 1 1 d . U . . .
H7A H -0.075641 0.013621 0.638463 0.061 Uiso 1 1 calc R . . . .
H7B H -0.117639 0.091105 0.685217 0.061 Uiso 1 1 calc R . . . .
C33 C 0.5440(2) 0.3895(3) 0.80376(19) 0.0566(8) Uani 1 1 d . U . . .
H33 H 0.558707 0.384734 0.853403 0.068 Uiso 1 1 calc R . . . .
C29 C -0.2610(2) 0.2041(3) 0.43602(18) 0.0551(8) Uani 1 1 d . U . . .
H29D H -0.230948 0.268309 0.424331 0.083 Uiso 1 1 calc GR . . . .
H29E H -0.284123 0.220820 0.475212 0.083 Uiso 1 1 calc GR . . . .
H29F H -0.306566 0.185217 0.398655 0.083 Uiso 1 1 calc GR . . . .
C22 C 0.2313(2) 0.3495(3) 0.84007(17) 0.0520(7) Uani 1 1 d . U . . .
H22C H 0.279083 0.393142 0.864423 0.062 Uiso 1 1 calc R . . . .
H22D H 0.208557 0.389013 0.798173 0.062 Uiso 1 1 calc R . . . .
C16 C 0.1442(2) 0.0945(3) 0.81902(16) 0.0568(8) Uani 1 1 d . U . . .
H16C H 0.162690 0.017510 0.826791 0.068 Uiso 1 1 calc R . . . .
H16D H 0.147355 0.130537 0.862638 0.068 Uiso 1 1 calc R . . . .
C23 C 0.1627(3) 0.3499(4) 0.88223(19) 0.0661(9) Uani 1 1 d . U . . .
H23C H 0.109904 0.320157 0.855518 0.079 Uiso 1 1 calc R . . . .
H23D H 0.180308 0.302359 0.921710 0.079 Uiso 1 1 calc R . . . .
C36 C 0.3905(3) 0.6383(4) 0.7628(3) 0.0811(13) Uani 1 1 d . U . . .
H36C H 0.431221 0.697967 0.777451 0.097 Uiso 1 1 calc R . . . .
H36D H 0.384040 0.630218 0.714086 0.097 Uiso 1 1 calc R . . . .
C15 C 0.0518(2) 0.0990(3) 0.77688(16) 0.0591(9) Uani 1 1 d . U . . .
H15C H 0.022180 0.029203 0.780443 0.071 Uiso 1 1 calc R . . . .
H15D H 0.020113 0.159683 0.792032 0.071 Uiso 1 1 calc R . . . .
C24 C 0.1482(3) 0.4665(4) 0.9045(2) 0.0766(11) Uani 1 1 d . U . . .
H24 H 0.179117 0.487248 0.947109 0.092 Uiso 1 1 calc R . . . .
O5 O 0.6178(2) 0.3647(3) 0.7780(2) 0.1043(13) Uani 1 1 d . U . . .
H5B H 0.660132 0.389457 0.803971 0.156 Uiso 1 1 calc GR . . . .
C25 C 0.0972(4) 0.5431(5) 0.8714(3) 0.0873(13) Uani 1 1 d . U . . .
C27 C 0.0941(6) 0.6606(6) 0.8951(4) 0.131(2) Uani 1 1 d . U . . .
H27D H 0.109679 0.710385 0.862248 0.196 Uiso 1 1 calc GR . . . .
H27E H 0.133277 0.669592 0.937806 0.196 Uiso 1 1 calc GR . . . .
H27F H 0.037207 0.677740 0.900432 0.196 Uiso 1 1 calc GR . . . .
C26A C 0.9816(4) 0.6238(7) 1.0380(3) 0.115(2) Uani 1 1 d . U . . .
H26A H 0.973222 0.699471 1.022025 0.173 Uiso 1 1 calc GR . . . .
H26B H 1.031330 0.593229 1.024984 0.173 Uiso 1 1 calc GR . . . .
H26C H 0.989504 0.622853 1.086600 0.173 Uiso 1 1 calc GR . . . .
C26 C 0.0396(7) 0.5201(8) 0.8040(4) 0.178(5) Uani 1 1 d . U . . .
H26D H -0.015234 0.496216 0.810890 0.266 Uiso 1 1 calc GR . . . .
H26E H 0.064176 0.462391 0.780977 0.266 Uiso 1 1 calc GR . . . .
H26F H 0.033102 0.587044 0.777119 0.266 Uiso 1 1 calc GR . . . .
O8 O 0.3116(2) 0.6689(3) 0.7771(3) 0.1130(14) Uani 1 1 d . U . . .
H8 H 0.273332 0.633110 0.752784 0.170 Uiso 1 1 calc GR . . . .
O9 O 0.2747(3) 0.6498(6) 0.2594(2) 0.139(2) Uani 1 1 d . U . . .
O12 O 0.7588(5) 0.3415(8) 0.8805(6) 0.124(3) Uani 0.5 1 d . U P A 1
O11 O 0.6563(7) 1.3413(9) 0.9977(5) 0.131(3) Uani 0.5 1 d . U P B 3
O10 O 0.6834(6) 1.2408(12) 1.0708(8) 0.174(6) Uani 0.5 1 d . U P C 1
O1AA O 0.8400(10) 0.3485(13) 0.8467(10) 0.204(7) Uani 0.5 1 d . U P D 2
O0AA O 0.6975(11) 1.3457(18) 1.1455(11) 0.264(12) Uani 0.5 1 d . U P E 2


_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
O7A C35A 1.432(3) . ?
O7A C31A 1.420(3) . ?
O2A C12A 1.434(3) . ?
O3A C31A 1.388(3) . ?
O3A C20A 1.461(3) . ?
O8A C36A 1.417(5) . ?
C9A C8A 1.565(3) . ?
C9A C11A 1.531(3) . ?
C9A C10A 1.572(4) . ?
O5A C33A 1.424(4) . ?
C8A C14A 1.566(4) . ?
C8A C19A 1.546(4) . ?
C8A C7A 1.537(4) . ?
C5A C10A 1.555(3) . ?
C5A C4A 1.560(4) . ?
C5A C6A 1.537(4) . ?
C14A C13A 1.561(3) . ?
C14A C18A 1.562(4) . ?
C14A C15A 1.528(4) . ?
C13A C17A 1.545(4) . ?
C13A C12A 1.526(3) . ?
C2A C3A 1.515(4) . ?
C2A C1A 1.526(4) . ?
O1A C3A 1.440(4) . ?
C11A C12A 1.521(4) . ?
C36A C35A 1.508(5) . ?
C17A C20A 1.545(4) . ?
C17A C16A 1.557(4) . ?
C35A C34A 1.535(4) . ?
O6A C34A 1.419(4) . ?
C10A C1A 1.542(4) . ?
C10A C30A 1.544(4) . ?
C32A C31A 1.523(4) . ?
C32A C33A 1.522(4) . ?
C32A O4A 1.408(4) . ?
C34A C33A 1.504(5) . ?
C20A C22A 1.534(4) . ?
C20A C21A 1.533(4) . ?
C3A C4A 1.537(4) . ?
C22A C23A 1.530(4) . ?
C15A C16A 1.536(5) . ?
C4A C28A 1.530(4) . ?
C4A C29A 1.524(5) . ?
C7A C6A 1.521(4) . ?
C24A C25A 1.334(6) . ?
C24A C23A 1.469(6) . ?
C25A C27A 1.484(9) . ?
C25A C26A 1.492(9) . ?
O3 C31 1.393(3) . ?
O3 C20 1.480(4) . ?
O7 C31 1.422(4) . ?
O7 C35 1.431(4) . ?
O6 C34 1.424(4) . ?
C10 C5 1.560(4) . ?
C10 C9 1.576(4) . ?
C10 C1 1.540(4) . ?
C10 C30 1.546(4) . ?
O1 C3 1.432(3) . ?
O2 C12 1.434(3) . ?
C5 C3AA 1.568(4) . ?
C5 C6 1.521(4) . ?
C3AA C3 1.536(4) . ?
C3AA C28 1.533(4) . ?
C3AA C29 1.538(4) . ?
C9 C8 1.559(4) . ?
C9 C11 1.543(4) . ?
O4 C32 1.417(4) . ?
C2 C3 1.505(5) . ?
C2 C1 1.544(4) . ?
C31 C32 1.522(4) . ?
C32 C33 1.527(4) . ?
C13 C17 1.563(4) . ?
C13 C14 1.555(4) . ?
C13 C12 1.518(4) . ?
C21 C20 1.524(4) . ?
C8 C19 1.543(4) . ?
C8 C14 1.574(4) . ?
C8 C7 1.549(4) . ?
C17 C20 1.550(4) . ?
C17 C16 1.564(4) . ?
C6 C7 1.521(4) . ?
C11 C12 1.532(4) . ?
C18 C14 1.552(5) . ?
C20 C22 1.533(5) . ?
C14 C15 1.533(4) . ?
C35 C34 1.525(5) . ?
C35 C36 1.515(5) . ?
C34 C33 1.495(5) . ?
C33 O5 1.414(4) . ?
C22 C23 1.521(5) . ?
C16 C15 1.544(5) . ?
C23 C24 1.498(7) . ?
C36 O8 1.400(6) . ?
C24 C25 1.312(7) . ?
C25 C27 1.489(8) . ?
C25 C26 1.498(8) . ?

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
C31A O7A C35A 112.8(2) . . ?
C31A O3A C20A 119.7(2) . . ?
C8A C9A C10A 116.9(2) . . ?
C11A C9A C8A 110.3(2) . . ?
C11A C9A C10A 114.7(2) . . ?
C9A C8A C14A 106.2(2) . . ?
C19A C8A C9A 112.2(2) . . ?
C19A C8A C14A 110.5(2) . . ?
C7A C8A C9A 110.1(2) . . ?
C7A C8A C14A 111.0(2) . . ?
C7A C8A C19A 107.0(2) . . ?
C10A C5A C4A 117.5(2) . . ?
C6A C5A C10A 110.5(2) . . ?
C6A C5A C4A 114.2(2) . . ?
C13A C14A C8A 111.3(2) . . ?
C13A C14A C18A 110.1(2) . . ?
C18A C14A C8A 111.8(2) . . ?
C15A C14A C8A 117.0(2) . . ?
C15A C14A C13A 99.8(2) . . ?
C15A C14A C18A 106.1(3) . . ?
C17A C13A C14A 103.3(2) . . ?
C12A C13A C14A 110.9(2) . . ?
C12A C13A C17A 120.3(2) . . ?
C3A C2A C1A 111.2(3) . . ?
C12A C11A C9A 113.4(2) . . ?
O8A C36A C35A 112.9(3) . . ?
C13A C17A C16A 102.7(2) . . ?
C20A C17A C13A 119.3(2) . . ?
C20A C17A C16A 113.6(2) . . ?
O7A C35A C36A 106.4(2) . . ?
O7A C35A C34A 110.0(2) . . ?
C36A C35A C34A 112.1(3) . . ?
C5A C10A C9A 106.0(2) . . ?
C1A C10A C9A 107.7(2) . . ?
C1A C10A C5A 107.6(2) . . ?
C1A C10A C30A 107.7(2) . . ?
C30A C10A C9A 112.5(2) . . ?
C30A C10A C5A 115.1(2) . . ?
C33A C32A C31A 109.5(2) . . ?
O4A C32A C31A 110.0(3) . . ?
O4A C32A C33A 109.9(3) . . ?
O7A C31A C32A 109.8(2) . . ?
O3A C31A O7A 106.6(2) . . ?
O3A C31A C32A 108.9(2) . . ?
O6A C34A C35A 105.9(2) . . ?
O6A C34A C33A 112.0(3) . . ?
C33A C34A C35A 110.8(3) . . ?
O3A C20A C17A 102.8(2) . . ?
O3A C20A C22A 112.7(2) . . ?
O3A C20A C21A 106.9(2) . . ?
C22A C20A C17A 111.6(2) . . ?
C21A C20A C17A 108.6(2) . . ?
C21A C20A C22A 113.5(3) . . ?
O5A C33A C32A 110.5(3) . . ?
O5A C33A C34A 108.2(3) . . ?
C34A C33A C32A 111.6(3) . . ?
O2A C12A C13A 112.8(2) . . ?
O2A C12A C11A 105.80(19) . . ?
C11A C12A C13A 110.6(2) . . ?
C2A C3A C4A 113.1(3) . . ?
O1A C3A C2A 108.3(2) . . ?
O1A C3A C4A 112.1(3) . . ?
C23A C22A C20A 119.4(3) . . ?
C14A C15A C16A 105.0(2) . . ?
C2A C1A C10A 113.9(3) . . ?
C3A C4A C5A 106.2(2) . . ?
C28A C4A C5A 108.9(2) . . ?
C28A C4A C3A 107.5(3) . . ?
C29A C4A C5A 114.4(3) . . ?
C29A C4A C3A 111.6(3) . . ?
C29A C4A C28A 108.0(3) . . ?
C6A C7A C8A 113.4(2) . . ?
C7A C6A C5A 109.9(2) . . ?
C25A C24A C23A 128.1(5) . . ?
C24A C25A C27A 119.7(6) . . ?
C24A C25A C26A 125.0(5) . . ?
C27A C25A C26A 115.2(5) . . ?
C24A C23A C22A 112.5(3) . . ?
C15A C16A C17A 107.1(2) . . ?
C31 O3 C20 118.1(2) . . ?
C31 O7 C35 111.6(2) . . ?
C5 C10 C9 105.9(2) . . ?
C1 C10 C5 108.4(2) . . ?
C1 C10 C9 107.8(2) . . ?
C1 C10 C30 107.7(3) . . ?
C30 C10 C5 114.7(2) . . ?
C30 C10 C9 112.1(2) . . ?
C10 C5 C3AA 116.6(2) . . ?
C6 C5 C10 111.4(2) . . ?
C6 C5 C3AA 115.2(2) . . ?
C3 C3AA C5 105.5(2) . . ?
C3 C3AA C29 112.3(3) . . ?
C28 C3AA C5 109.2(2) . . ?
C28 C3AA C3 108.6(2) . . ?
C28 C3AA C29 106.6(2) . . ?
C29 C3AA C5 114.5(2) . . ?
C8 C9 C10 117.3(2) . . ?
C11 C9 C10 114.3(2) . . ?
C11 C9 C8 110.0(2) . . ?
C3 C2 C1 110.2(2) . . ?
O1 C3 C3AA 113.1(2) . . ?
O1 C3 C2 109.0(2) . . ?
C2 C3 C3AA 113.1(2) . . ?
O3 C31 O7 107.8(2) . . ?
O3 C31 C32 110.7(2) . . ?
O7 C31 C32 107.3(2) . . ?
O4 C32 C31 112.6(3) . . ?
O4 C32 C33 111.7(3) . . ?
C31 C32 C33 108.3(3) . . ?
C10 C1 C2 114.1(2) . . ?
C14 C13 C17 103.8(2) . . ?
C12 C13 C17 119.4(2) . . ?
C12 C13 C14 110.8(2) . . ?
C9 C8 C14 106.0(2) . . ?
C19 C8 C9 112.3(3) . . ?
C19 C8 C14 110.9(2) . . ?
C19 C8 C7 106.7(2) . . ?
C7 C8 C9 110.1(2) . . ?
C7 C8 C14 110.9(2) . . ?
C13 C17 C16 103.1(2) . . ?
C20 C17 C13 118.9(3) . . ?
C20 C17 C16 113.3(2) . . ?
C5 C6 C7 109.9(2) . . ?
C12 C11 C9 114.8(2) . . ?
O3 C20 C21 107.0(2) . . ?
O3 C20 C17 103.1(2) . . ?
O3 C20 C22 107.9(2) . . ?
C21 C20 C17 109.0(3) . . ?
C21 C20 C22 112.9(3) . . ?
C22 C20 C17 116.1(3) . . ?
C13 C14 C8 109.0(2) . . ?
C18 C14 C13 111.5(2) . . ?
C18 C14 C8 112.8(2) . . ?
C15 C14 C13 100.7(2) . . ?
C15 C14 C8 116.5(3) . . ?
C15 C14 C18 105.8(3) . . ?
O2 C12 C13 112.3(2) . . ?
O2 C12 C11 105.9(2) . . ?
C13 C12 C11 111.6(2) . . ?
O7 C35 C34 110.0(3) . . ?
O7 C35 C36 106.9(2) . . ?
C36 C35 C34 111.2(3) . . ?
O6 C34 C35 110.1(3) . . ?
O6 C34 C33 108.4(3) . . ?
C33 C34 C35 112.7(3) . . ?
C6 C7 C8 112.5(3) . . ?
C34 C33 C32 111.9(3) . . ?
O5 C33 C32 109.2(3) . . ?
O5 C33 C34 109.7(3) . . ?
C23 C22 C20 119.5(3) . . ?
C15 C16 C17 107.1(2) . . ?
C24 C23 C22 110.2(3) . . ?
O8 C36 C35 113.5(4) . . ?
C14 C15 C16 104.4(3) . . ?
C25 C24 C23 128.0(4) . . ?
C24 C25 C27 123.7(6) . . ?
C24 C25 C26 122.2(5) . . ?
C27 C25 C26 114.0(6) . . ?

_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_sc173_183_15_5_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1906558'
loop_
_audit_author_name
_audit_author_address
'jinyao chen'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2019-09-16 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;
_audit_creation_date             2019-09-16
_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         'C36 H62 O8, C2 H6 O'
_chemical_formula_sum            'C38 H68 O9'
_chemical_formula_weight         668.92
_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                   16.2329(19)
_cell_length_b                   11.8682(12)
_cell_length_c                   20.210(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.607(7)
_cell_angle_gamma                90
_cell_volume                     3784.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8326
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      66.62
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1220 before and 0.0937 after correction. The Ratio of minimum to maximum transmission is 0.8773. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59016
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.149
_diffrn_reflns_theta_max         67.149
_diffrn_reflns_theta_min         3.153
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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         0.893
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                11476
_reflns_number_total             13402
_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    ?
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 4501 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         13402
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+0.4190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1293
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O10-C39 \\sim O0AA-C39
 with sigma of 0.02
3. Rigid bond restraints
 O0AA, O10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O0AA \\sim O10: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(O10) \\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: C26A(0.5) H26A(0.5) H26B(0.5) H26C(0.5) O10(0.65) H10(0.65)
 H39A(0.65) H39B(0.65) H39C(0.35) H39D(0.35) C0AA(0.5) H0AA(0.5) H0AB(0.5)
 H0AC(0.5) O0AA(0.35) H0AD(0.35)
6.a Ternary CH refined with riding coordinates:
 C31(H31), C31A(H31A), C13(H13), C35(H35), C9A(H9A), C9(H9), C17(H17),
 C12(H12), C13A(H13A), C32(H32), C17A(H17A), C5(H5B), C5A(H5AA), C35A(H35A),
 C12A(H12A), C32A(H32A), C3A(H3A), C34(H34), C3(H3), C33(H33), C33A(H33A),
 C34A(H34A)
6.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C22(H22C,H22D), C11A(H11A,H11B), C11(H11C,H11D), C7A(H7AA,
 H7AB), C36(H36C,H36D), C15A(H15A,H15B), C1(H1B,H1C), C2(H2B,H2C), C6A(H6AA,
 H6AB), C22A(H22A,H22B), C7(H7A,H7B), C1A(H1AA,H1AB), C15(H15C,H15D), C16A(H16A,
 H16B), C6(H6B,H6C), C16(H16C,H16D), C23A(H23A,H23B), C2A(H2AA,H2AB), C23(H23C,
 H23D), C36A(H36A,H36B), C39(H39A,H39B), C39(H39C,H39D)
6.c Me refined with riding coordinates:
 C38(H38A,H38B,H38C)
6.d Aromatic/amide H refined with riding coordinates:
 C24A(H24A), C24(H24)
6.e Idealised Me refined as rotating group:
 C26A(H26A,H26B,H26C), C19(H19D,H19E,H19F), C28(H28D,H28E,H28F), C21(H21D,H21E,
 H21F), C18(H18D,H18E,H18F), C30(H30D,H30E,H30F), C28A(H28A,H28B,H28C),
 C18A(H18A,H18B,H18C), C30A(H30A,H30B,H30C), C19A(H19A,H19B,H19C), C29A(H29A,
 H29B,H29C), C29(H29D,H29E,H29F), C21A(H21A,H21B,H21C), C27(H27D,H27E,H27F),
 C40(H40A,H40B,H40C), C27A(H27A,H27B,H27C), C26(H26D,H26E,H26F), C0AA(H0AA,H0AB,
 H0AC)
6.f Idealised tetrahedral OH refined as rotating group:
 O5(H5), O4A(H4A), O5A(H5A), O10(H10), O9(H9B), O0AA(H0AD)
6.g Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O2(H2), O4(H4), O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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
O3 O 0.71397(13) 0.6908(2) 0.82637(11) 0.0379(5) Uani 1 1 d . . . . .
H1A H -0.217(4) -0.207(6) 0.322(3) 0.11(2) Uiso 1 1 d . . . . .
C26A C 0.0420(13) 0.3265(18) 0.8008(9) 0.111(6) Uani 0.5 1 d . U P A 1
H26A H 0.0621 0.3819 0.7722 0.166 Uiso 0.5 1 calc GR . P A 1
H26B H -0.0185 0.3383 0.7976 0.166 Uiso 0.5 1 calc GR . P A 1
H26C H 0.0509 0.2504 0.7851 0.166 Uiso 0.5 1 calc GR . P A 1
O1 O 0.4364(2) 0.3753(3) 0.30481(16) 0.0670(9) Uani 1 1 d . . . . .
O7 O 0.62772(14) 0.6311(2) 0.89102(11) 0.0394(5) Uani 1 1 d . . . . .
C38 C 0.6875(7) 1.1903(8) 1.0136(6) 0.152(4) Uani 1 1 d . . . . .
H38A H 0.7054 1.2694 1.0162 0.228 Uiso 1 1 calc R . . . .
H38B H 0.7192 1.1480 0.9861 0.228 Uiso 1 1 calc R . . . .
H38C H 0.6267 1.1855 0.9926 0.228 Uiso 1 1 calc R . . . .
O2 O 0.59865(14) 0.5563(3) 0.74218(12) 0.0469(6) Uani 1 1 d . . . . .
H2 H 0.622(3) 0.612(4) 0.773(2) 0.070 Uiso 1 1 calc GR . . . .
O3A O 0.32654(14) 0.0650(2) 0.77771(12) 0.0435(5) Uani 1 1 d . . . . .
C37 C 0.7046(6) 1.1421(7) 1.0828(5) 0.121(3) Uani 1 1 d . . . . .
H37A H 0.7659 1.1462 1.1046 0.145 Uiso 1 1 calc R . . . .
H37B H 0.6730 1.1839 1.1113 0.145 Uiso 1 1 calc R . . . .
O4 O 0.7168(2) 0.9110(3) 0.8838(2) 0.0777(10) Uani 1 1 d . . . . .
H4 H 0.732(4) 0.906(4) 0.848(4) 0.116 Uiso 1 1 calc GR . . . .
O7A O 0.36868(15) 0.2459(2) 0.77037(12) 0.0462(6) Uani 1 1 d . . . . .
H2A H 0.268(4) 0.097(5) 0.690(3) 0.082(16) Uiso 1 1 d . . . . .
O5 O 0.5805(2) 0.9555(2) 0.94425(16) 0.0674(8) Uani 1 1 d . . . . .
H5 H 0.6006 0.9912 0.9803 0.101 Uiso 1 1 calc GR . . . .
O8 O 0.5699(2) 0.4402(2) 0.95431(15) 0.0562(7) Uani 1 1 d . . . . .
H8 H 0.581(3) 0.423(2) 0.915(3) 0.084 Uiso 1 1 calc GR . . . .
O6 O 0.5385(2) 0.7654(3) 1.01939(16) 0.0692(9) Uani 1 1 d . . . . .
H8A H 0.271(5) 0.444(7) 0.751(4) 0.12(2) Uiso 1 1 d . . . . .
O1A O -0.2035(2) -0.1295(3) 0.32410(14) 0.0621(8) Uani 1 1 d . . . . .
H6A H 0.584(4) 0.435(6) 0.798(3) 0.10(2) Uiso 1 1 d . . . . .
O2A O 0.22554(17) 0.1222(3) 0.65512(15) 0.0596(8) Uani 1 1 d . . . . .
O4A O 0.4980(2) -0.0067(3) 0.8066(2) 0.0767(10) Uani 1 1 d . . . . .
H4A H 0.5020 -0.0109 0.8487 0.115 Uiso 1 1 calc GR . . . .
H1 H 0.458(4) 0.398(6) 0.273(3) 0.10(2) Uiso 1 1 d . . . . .
C31 C 0.6904(2) 0.7113(3) 0.88707(16) 0.0367(7) Uani 1 1 d . . . . .
H31 H 0.7403 0.7032 0.9266 0.044 Uiso 1 1 calc R . . . .
C20 C 0.79313(19) 0.6302(3) 0.82764(17) 0.0399(7) Uani 1 1 d . . . . .
C31A C 0.3922(2) 0.1406(3) 0.80222(18) 0.0430(8) Uani 1 1 d . . . . .
H31A H 0.4018 0.1482 0.8527 0.052 Uiso 1 1 calc R . . . .
C13 C 0.73246(19) 0.5351(3) 0.70680(16) 0.0357(7) Uani 1 1 d . . . . .
H13 H 0.7399 0.4618 0.7319 0.043 Uiso 1 1 calc R . . . .
C35 C 0.5979(2) 0.6422(3) 0.95175(17) 0.0416(7) Uani 1 1 d . . . . .
H35 H 0.6465 0.6316 0.9921 0.050 Uiso 1 1 calc R . . . .
C9A C 0.0149(2) -0.0142(3) 0.57895(17) 0.0391(7) Uani 1 1 d . . . . .
H9A H 0.0357 -0.0910 0.5705 0.047 Uiso 1 1 calc R . . . .
C4A C -0.1965(2) -0.0866(3) 0.44522(18) 0.0440(8) Uani 1 1 d . . . . .
C10 C 0.5757(2) 0.3796(3) 0.51662(17) 0.0397(7) Uani 1 1 d . . . . .
C4 C 0.5717(2) 0.3370(3) 0.38703(18) 0.0460(8) Uani 1 1 d . . . . .
C9 C 0.63101(19) 0.4514(3) 0.57547(16) 0.0358(7) Uani 1 1 d . . . . .
H9 H 0.6308 0.5287 0.5557 0.043 Uiso 1 1 calc R . . . .
C17 C 0.79254(19) 0.6205(3) 0.75160(17) 0.0382(7) Uani 1 1 d . . . . .
H17 H 0.7774 0.6966 0.7311 0.046 Uiso 1 1 calc R . . . .
C10A C -0.0566(2) 0.0130(3) 0.51367(17) 0.0415(8) Uani 1 1 d . . . . .
C22 C 0.7966(2) 0.5156(3) 0.86104(18) 0.0466(8) Uani 1 1 d . . . . .
H22C H 0.8379 0.4695 0.8438 0.056 Uiso 1 1 calc R . . . .
H22D H 0.7404 0.4800 0.8443 0.056 Uiso 1 1 calc R . . . .
C11A C 0.0933(2) 0.0623(4) 0.58861(18) 0.0482(9) Uani 1 1 d . . . . .
H11A H 0.1136 0.0613 0.5461 0.058 Uiso 1 1 calc R . . . .
H11B H 0.0759 0.1405 0.5956 0.058 Uiso 1 1 calc R . . . .
C12 C 0.63813(19) 0.5575(3) 0.68590(16) 0.0372(7) Uani 1 1 d . . . . .
H12 H 0.6282 0.6325 0.6628 0.045 Uiso 1 1 calc R . . . .
C13A C 0.1384(2) 0.0080(3) 0.71245(17) 0.0402(7) Uani 1 1 d . . . . .
H13A H 0.1164 0.0806 0.7266 0.048 Uiso 1 1 calc R . . . .
C32 C 0.6540(2) 0.8298(3) 0.88449(18) 0.0435(8) Uani 1 1 d . . . . .
H32 H 0.6068 0.8383 0.8429 0.052 Uiso 1 1 calc R . . . .
C17A C 0.2026(2) -0.0402(3) 0.77571(18) 0.0447(8) Uani 1 1 d . . . . .
H17A H 0.2362 -0.0994 0.7586 0.054 Uiso 1 1 calc R . . . .
C20A C 0.2671(2) 0.0410(3) 0.82038(17) 0.0439(8) Uani 1 1 d . . . . .
C5 C 0.6219(2) 0.3793(3) 0.45772(17) 0.0406(7) Uani 1 1 d . . . . .
H5B H 0.6323 0.4608 0.4502 0.049 Uiso 1 1 calc R . . . .
C8A C -0.0126(2) -0.0250(3) 0.64724(17) 0.0406(7) Uani 1 1 d . . . . .
H6 H 0.508(5) 0.831(7) 1.018(4) 0.13(3) Uiso 1 1 d . . . . .
O5A O 0.6157(3) 0.1601(5) 0.7905(5) 0.159(3) Uani 1 1 d . . . . .
H5A H 0.6189 0.0897 0.7870 0.239 Uiso 1 1 calc GR . . . .
C5A C -0.1274(2) -0.0759(3) 0.51249(17) 0.0396(7) Uani 1 1 d . . . . .
H5AA H -0.0968 -0.1496 0.5165 0.048 Uiso 1 1 calc R . . . .
O6A O 0.57546(19) 0.3825(3) 0.82286(16) 0.0621(8) Uani 1 1 d . . . . .
C35A C 0.4277(2) 0.3327(3) 0.79890(18) 0.0465(8) Uani 1 1 d . . . . .
H35A H 0.4321 0.3371 0.8490 0.056 Uiso 1 1 calc R . . . .
O8A O 0.3176(3) 0.4746(3) 0.7840(2) 0.0970(14) Uani 1 1 d . . . . .
C12A C 0.1673(2) 0.0307(3) 0.64791(18) 0.0450(8) Uani 1 1 d . . . . .
H12A H 0.1953 -0.0386 0.6354 0.054 Uiso 1 1 calc R . . . .
O10 O 0.7368(4) 0.9262(5) 0.7467(3) 0.0704(15) Uani 0.65 1 d D U P B 1
H10 H 0.6871 0.9118 0.7252 0.106 Uiso 0.65 1 calc GR . P B 1
C32A C 0.4721(2) 0.1024(4) 0.7837(2) 0.0545(10) Uani 1 1 d . . . . .
H32A H 0.4614 0.1024 0.7330 0.065 Uiso 1 1 calc R . . . .
O9 O 0.6776(3) 1.0288(4) 1.0753(3) 0.1063(14) Uani 1 1 d . . . . .
H9B H 0.7096 0.9891 1.1050 0.159 Uiso 1 1 calc GR . . . .
C14A C 0.0647(2) -0.0770(3) 0.69987(17) 0.0418(8) Uani 1 1 d . . . . .
C11 C 0.5936(2) 0.4673(3) 0.63754(17) 0.0406(7) Uani 1 1 d . . . . .
H11C H 0.5329 0.4875 0.6218 0.049 Uiso 1 1 calc R . . . .
H11D H 0.5970 0.3950 0.6624 0.049 Uiso 1 1 calc R . . . .
C19 C 0.7405(3) 0.3082(3) 0.6385(2) 0.0538(9) Uani 1 1 d . . . . .
H19D H 0.7173 0.2458 0.6080 0.081 Uiso 1 1 calc GR . . . .
H19E H 0.7116 0.3115 0.6759 0.081 Uiso 1 1 calc GR . . . .
H19F H 0.8013 0.2962 0.6569 0.081 Uiso 1 1 calc GR . . . .
C7A C -0.0903(2) -0.1014(4) 0.63822(18) 0.0489(9) Uani 1 1 d . . . . .
H7AA H -0.0729 -0.1802 0.6331 0.059 Uiso 1 1 calc R . . . .
H7AB H -0.1126 -0.0973 0.6797 0.059 Uiso 1 1 calc R . . . .
C8 C 0.7267(2) 0.4198(3) 0.59854(17) 0.0400(7) Uani 1 1 d . . . . .
C3A C -0.1490(2) -0.1108(3) 0.38996(18) 0.0485(8) Uani 1 1 d . . . . .
H3A H -0.1157 -0.1815 0.4032 0.058 Uiso 1 1 calc R . . . .
C36 C 0.5348(3) 0.5492(4) 0.9505(2) 0.0529(9) Uani 1 1 d . . . . .
H36C H 0.5078 0.5598 0.9892 0.064 Uiso 1 1 calc R . . . .
H36D H 0.4898 0.5554 0.9080 0.064 Uiso 1 1 calc R . . . .
C15A C 0.0543(3) -0.0953(4) 0.77232(19) 0.0547(10) Uani 1 1 d . . . . .
H15A H 0.0230 -0.1660 0.7755 0.066 Uiso 1 1 calc R . . . .
H15B H 0.0234 -0.0317 0.7870 0.066 Uiso 1 1 calc R . . . .
C28 C 0.5530(3) 0.2105(4) 0.3836(2) 0.0587(10) Uani 1 1 d . . . . .
H28D H 0.5293 0.1885 0.3362 0.088 Uiso 1 1 calc GR . . . .
H28E H 0.5120 0.1933 0.4110 0.088 Uiso 1 1 calc GR . . . .
H28F H 0.6055 0.1687 0.4015 0.088 Uiso 1 1 calc GR . . . .
C21 C 0.8654(2) 0.7092(4) 0.8613(2) 0.0541(10) Uani 1 1 d . . . . .
H21D H 0.9199 0.6724 0.8630 0.081 Uiso 1 1 calc GR . . . .
H21E H 0.8608 0.7269 0.9077 0.081 Uiso 1 1 calc GR . . . .
H21F H 0.8618 0.7790 0.8348 0.081 Uiso 1 1 calc GR . . . .
C34 C 0.5594(3) 0.7578(3) 0.95570(19) 0.0472(8) Uani 1 1 d . . . . .
H34 H 0.5066 0.7649 0.9187 0.057 Uiso 1 1 calc R . . . .
C18 C 0.7648(3) 0.6317(4) 0.60333(19) 0.0504(9) Uani 1 1 d . . . . .
H18D H 0.7982 0.6250 0.5689 0.076 Uiso 1 1 calc GR . . . .
H18E H 0.7873 0.6933 0.6346 0.076 Uiso 1 1 calc GR . . . .
H18F H 0.7055 0.6473 0.5809 0.076 Uiso 1 1 calc GR . . . .
C1 C 0.4910(2) 0.4422(4) 0.49073(19) 0.0488(9) Uani 1 1 d . . . . .
H1B H 0.4564 0.4336 0.5248 0.059 Uiso 1 1 calc R . . . .
H1C H 0.5029 0.5235 0.4872 0.059 Uiso 1 1 calc R . . . .
C14 C 0.7702(2) 0.5196(3) 0.64385(17) 0.0398(7) Uani 1 1 d . . . . .
C2 C 0.4393(2) 0.4010(4) 0.42186(19) 0.0539(10) Uani 1 1 d . . . . .
H2B H 0.4212 0.3223 0.4262 0.065 Uiso 1 1 calc R . . . .
H2C H 0.3878 0.4480 0.4075 0.065 Uiso 1 1 calc R . . . .
C6A C -0.1605(2) -0.0697(4) 0.57688(19) 0.0484(9) Uani 1 1 d . . . . .
H6AA H -0.1807 0.0076 0.5826 0.058 Uiso 1 1 calc R . . . .
H6AB H -0.2089 -0.1220 0.5731 0.058 Uiso 1 1 calc R . . . .
C30 C 0.5552(3) 0.2618(3) 0.5406(2) 0.0547(9) Uani 1 1 d . . . . .
H30D H 0.5017 0.2349 0.5115 0.082 Uiso 1 1 calc GR . . . .
H30E H 0.5498 0.2662 0.5878 0.082 Uiso 1 1 calc GR . . . .
H30F H 0.6009 0.2094 0.5377 0.082 Uiso 1 1 calc GR . . . .
C22A C 0.2316(2) 0.1531(3) 0.83881(19) 0.0499(9) Uani 1 1 d . . . . .
H22A H 0.2800 0.1985 0.8641 0.060 Uiso 1 1 calc R . . . .
H22B H 0.2075 0.1935 0.7957 0.060 Uiso 1 1 calc R . . . .
C3 C 0.4904(2) 0.4069(4) 0.36866(18) 0.0505(9) Uani 1 1 d . . . . .
H3 H 0.5071 0.4874 0.3650 0.061 Uiso 1 1 calc R . . . .
C28A C -0.2552(3) 0.0151(4) 0.4280(2) 0.0601(11) Uani 1 1 d . . . . .
H28A H -0.2241 0.0783 0.4142 0.090 Uiso 1 1 calc GR . . . .
H28B H -0.2757 0.0367 0.4681 0.090 Uiso 1 1 calc GR . . . .
H28C H -0.3036 -0.0043 0.3906 0.090 Uiso 1 1 calc GR . . . .
C18A C 0.0914(3) -0.1929(3) 0.6766(2) 0.0524(9) Uani 1 1 d . . . . .
H18A H 0.0418 -0.2425 0.6650 0.079 Uiso 1 1 calc GR . . . .
H18B H 0.1345 -0.2267 0.7134 0.079 Uiso 1 1 calc GR . . . .
H18C H 0.1148 -0.1827 0.6365 0.079 Uiso 1 1 calc GR . . . .
C7 C 0.7643(2) 0.4046(4) 0.53621(18) 0.0498(9) Uani 1 1 d . . . . .
H7A H 0.7703 0.4795 0.5163 0.060 Uiso 1 1 calc R . . . .
H7B H 0.8216 0.3713 0.5510 0.060 Uiso 1 1 calc R . . . .
C33 C 0.6205(3) 0.8486(3) 0.94731(19) 0.0467(8) Uani 1 1 d . . . . .
H33 H 0.6694 0.8474 0.9880 0.056 Uiso 1 1 calc R . . . .
C30A C -0.0866(3) 0.1362(3) 0.5116(2) 0.0546(10) Uani 1 1 d . . . . .
H30A H -0.1130 0.1574 0.4646 0.082 Uiso 1 1 calc GR . . . .
H30B H -0.0378 0.1854 0.5294 0.082 Uiso 1 1 calc GR . . . .
H30C H -0.1279 0.1444 0.5397 0.082 Uiso 1 1 calc GR . . . .
C19A C -0.0373(2) 0.0897(4) 0.6728(2) 0.0525(9) Uani 1 1 d . . . . .
H19A H 0.0030 0.1474 0.6658 0.079 Uiso 1 1 calc GR . . . .
H19B H -0.0360 0.0844 0.7215 0.079 Uiso 1 1 calc GR . . . .
H19C H -0.0945 0.1102 0.6476 0.079 Uiso 1 1 calc GR . . . .
C1A C -0.0193(2) -0.0075(4) 0.45149(18) 0.0501(9) Uani 1 1 d . . . . .
H1AA H 0.0188 0.0559 0.4474 0.060 Uiso 1 1 calc R . . . .
H1AB H 0.0152 -0.0771 0.4591 0.060 Uiso 1 1 calc R . . . .
C15 C 0.8641(2) 0.5049(4) 0.67910(19) 0.0524(10) Uani 1 1 d . . . . .
H15C H 0.9004 0.5221 0.6474 0.063 Uiso 1 1 calc R . . . .
H15D H 0.8757 0.4269 0.6961 0.063 Uiso 1 1 calc R . . . .
C16A C 0.1455(3) -0.1023(4) 0.8161(2) 0.0548(10) Uani 1 1 d . . . . .
H16A H 0.1633 -0.1820 0.8239 0.066 Uiso 1 1 calc R . . . .
H16B H 0.1496 -0.0657 0.8607 0.066 Uiso 1 1 calc R . . . .
C33A C 0.5407(2) 0.1884(4) 0.8107(3) 0.0690(13) Uani 1 1 d . . . . .
H33A H 0.5531 0.1874 0.8615 0.083 Uiso 1 1 calc R . . . .
C6 C 0.7102(2) 0.3294(4) 0.48148(19) 0.0493(9) Uani 1 1 d . . . . .
H6B H 0.7370 0.3229 0.4424 0.059 Uiso 1 1 calc R . . . .
H6C H 0.7063 0.2530 0.5001 0.059 Uiso 1 1 calc R . . . .
C16 C 0.8800(2) 0.5894(4) 0.7385(2) 0.0515(9) Uani 1 1 d . . . . .
H16C H 0.9086 0.6576 0.7267 0.062 Uiso 1 1 calc R . . . .
H16D H 0.9166 0.5550 0.7798 0.062 Uiso 1 1 calc R . . . .
C34A C 0.5140(3) 0.3052(4) 0.7868(2) 0.0553(10) Uani 1 1 d . . . . .
H34A H 0.5115 0.3110 0.7370 0.066 Uiso 1 1 calc R . . . .
C23A C 0.1649(3) 0.1529(4) 0.8802(2) 0.0623(11) Uani 1 1 d . . . . .
H23A H 0.1117 0.1202 0.8527 0.075 Uiso 1 1 calc R . . . .
H23B H 0.1844 0.1053 0.9211 0.075 Uiso 1 1 calc R . . . .
C2A C -0.0864(2) -0.0190(4) 0.38425(19) 0.0528(9) Uani 1 1 d . . . . .
H2AA H -0.1168 0.0534 0.3731 0.063 Uiso 1 1 calc R . . . .
H2AB H -0.0585 -0.0374 0.3470 0.063 Uiso 1 1 calc R . . . .
C29A C -0.2525(3) -0.1885(4) 0.4504(2) 0.0545(10) Uani 1 1 d . . . . .
H29A H -0.2894 -0.2046 0.4056 0.082 Uiso 1 1 calc GR . . . .
H29B H -0.2873 -0.1721 0.4828 0.082 Uiso 1 1 calc GR . . . .
H29C H -0.2166 -0.2542 0.4662 0.082 Uiso 1 1 calc GR . . . .
C29 C 0.6228(3) 0.3634(4) 0.3341(2) 0.0613(11) Uani 1 1 d . . . . .
H29D H 0.5872 0.3510 0.2883 0.092 Uiso 1 1 calc GR . . . .
H29E H 0.6724 0.3140 0.3415 0.092 Uiso 1 1 calc GR . . . .
H29F H 0.6413 0.4422 0.3387 0.092 Uiso 1 1 calc GR . . . .
C21A C 0.3159(3) -0.0232(4) 0.8823(2) 0.0552(10) Uani 1 1 d . . . . .
H21A H 0.3377 -0.0936 0.8677 0.083 Uiso 1 1 calc GR . . . .
H21B H 0.2781 -0.0404 0.9123 0.083 Uiso 1 1 calc GR . . . .
H21C H 0.3633 0.0230 0.9070 0.083 Uiso 1 1 calc GR . . . .
C24A C 0.1486(3) 0.2699(5) 0.9013(2) 0.0707(13) Uani 1 1 d . . . . .
H24A H 0.1864 0.2965 0.9415 0.085 Uiso 1 1 calc R . . . .
C25A C 0.0897(3) 0.3401(5) 0.8724(3) 0.0749(13) Uani 1 1 d . . . . .
C25 C 0.9121(3) 0.3506(5) 1.0022(3) 0.0834(16) Uani 1 1 d . . . . .
C23 C 0.8192(3) 0.5052(4) 0.9382(2) 0.0681(12) Uani 1 1 d . . . . .
H23C H 0.8670 0.5562 0.9576 0.082 Uiso 1 1 calc R . . . .
H23D H 0.7700 0.5281 0.9562 0.082 Uiso 1 1 calc R . . . .
C24 C 0.8431(3) 0.3874(5) 0.9588(3) 0.0762(14) Uani 1 1 d . . . . .
H24 H 0.8038 0.3311 0.9381 0.091 Uiso 1 1 calc R . . . .
C36A C 0.3924(4) 0.4419(4) 0.7665(3) 0.0785(15) Uani 1 1 d . . . . .
H36A H 0.4354 0.5019 0.7804 0.094 Uiso 1 1 calc R . . . .
H36B H 0.3813 0.4342 0.7164 0.094 Uiso 1 1 calc R . . . .
C39 C 0.7565(4) 1.0373(6) 0.7345(3) 0.0927(18) Uani 1 1 d D . . . .
H39A H 0.7033 1.0816 0.7232 0.111 Uiso 0.65 1 calc R . P B 1
H39B H 0.7814 1.0390 0.6943 0.111 Uiso 0.65 1 calc R . P B 1
H39C H 0.7252 1.0940 0.7023 0.111 Uiso 0.35 1 calc R . P B 2
H39D H 0.7872 0.9865 0.7098 0.111 Uiso 0.35 1 calc R . P B 2
C27 C 0.9784(4) 0.4233(7) 1.0430(3) 0.101(2) Uani 1 1 d . . . . .
H27D H 1.0321 0.4095 1.0301 0.151 Uiso 1 1 calc GR . . . .
H27E H 0.9851 0.4064 1.0914 0.151 Uiso 1 1 calc GR . . . .
H27F H 0.9622 0.5025 1.0345 0.151 Uiso 1 1 calc GR . . . .
C40 C 0.8180(5) 1.0945(8) 0.7938(5) 0.130(3) Uani 1 1 d . . . . .
H40A H 0.8715 1.0526 0.8048 0.194 Uiso 1 1 calc GR . . . .
H40B H 0.7933 1.0957 0.8337 0.194 Uiso 1 1 calc GR . . . .
H40C H 0.8286 1.1719 0.7811 0.194 Uiso 1 1 calc GR . . . .
C27A C 0.0847(5) 0.4578(6) 0.8958(4) 0.108(2) Uani 1 1 d . . . . .
H27A H 0.0957 0.5098 0.8612 0.163 Uiso 1 1 calc GR . . . .
H27B H 0.1271 0.4693 0.9386 0.163 Uiso 1 1 calc GR . . . .
H27C H 0.0280 0.4720 0.9031 0.163 Uiso 1 1 calc GR . . . .
C26 C 0.9252(6) 0.2263(7) 1.0145(5) 0.156(4) Uani 1 1 d . . . . .
H26D H 0.8745 0.1855 0.9904 0.234 Uiso 1 1 calc GR . . . .
H26E H 0.9354 0.2110 1.0634 0.234 Uiso 1 1 calc GR . . . .
H26F H 0.9742 0.2015 0.9978 0.234 Uiso 1 1 calc GR . . . .
C0AA C 0.0052(10) 0.295(2) 0.8278(12) 0.137(10) Uani 0.5 1 d . . P A 2
H0AA H -0.0101 0.3384 0.7855 0.206 Uiso 0.5 1 calc GR . P A 2
H0AB H -0.0396 0.3023 0.8526 0.206 Uiso 0.5 1 calc GR . P A 2
H0AC H 0.0119 0.2153 0.8171 0.206 Uiso 0.5 1 calc GR . P A 2
O0AA O 0.7035(10) 0.9790(15) 0.7633(7) 0.098(4) Uani 0.35 1 d D U P B 2
H0AD H 0.6692 0.9430 0.7331 0.146 Uiso 0.35 1 calc GR . P B 2


_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
O3 C31 1.389(4) . ?
O3 C20 1.467(4) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26A C25A 1.481(18) . ?
O1 H1 0.85(7) . ?
O1 C3 1.429(4) . ?
O7 C31 1.409(4) . ?
O7 C35 1.427(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C37 1.474(13) . ?
O2 H2 0.92(6) . ?
O2 C12 1.431(4) . ?
O3A C31A 1.391(4) . ?
O3A C20A 1.466(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 O9 1.412(9) . ?
O4 H4 0.82(7) . ?
O4 C32 1.405(5) . ?
O7A C31A 1.417(4) . ?
O7A C35A 1.433(4) . ?
O5 H5 0.8400 . ?
O5 C33 1.420(5) . ?
O8 H8 0.89(6) . ?
O8 C36 1.409(5) . ?
O6 H6 0.92(9) . ?
O6 C34 1.409(5) . ?
O1A H1A 0.95(7) . ?
O1A C3A 1.432(4) . ?
O2A H2A 0.91(6) . ?
O2A C12A 1.424(5) . ?
O4A H4A 0.8400 . ?
O4A C32A 1.405(5) . ?
C31 H31 1.0000 . ?
C31 C32 1.523(5) . ?
C20 C17 1.539(5) . ?
C20 C22 1.514(5) . ?
C20 C21 1.531(5) . ?
C31A H31A 1.0000 . ?
C31A C32A 1.501(5) . ?
C13 H13 1.0000 . ?
C13 C17 1.544(5) . ?
C13 C12 1.513(4) . ?
C13 C14 1.548(5) . ?
C35 H35 1.0000 . ?
C35 C36 1.501(5) . ?
C35 C34 1.518(5) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.572(4) . ?
C9A C11A 1.539(5) . ?
C9A C8A 1.553(5) . ?
C4A C5A 1.551(5) . ?
C4A C3A 1.527(5) . ?
C4A C28A 1.527(5) . ?
C4A C29A 1.532(5) . ?
C10 C9 1.564(5) . ?
C10 C5 1.549(5) . ?
C10 C1 1.542(5) . ?
C10 C30 1.541(5) . ?
C4 C5 1.552(5) . ?
C4 C28 1.531(6) . ?
C4 C3 1.529(5) . ?
C4 C29 1.531(6) . ?
C9 H9 1.0000 . ?
C9 C11 1.529(5) . ?
C9 C8 1.559(4) . ?
C17 H17 1.0000 . ?
C17 C16 1.549(5) . ?
C10A C5A 1.555(5) . ?
C10A C30A 1.539(5) . ?
C10A C1A 1.537(5) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.520(5) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.531(5) . ?
C12 H12 1.0000 . ?
C12 C11 1.514(5) . ?
C13A H13A 1.0000 . ?
C13A C17A 1.556(5) . ?
C13A C12A 1.511(5) . ?
C13A C14A 1.539(5) . ?
C32 H32 1.0000 . ?
C32 C33 1.511(5) . ?
C17A H17A 1.0000 . ?
C17A C20A 1.548(5) . ?
C17A C16A 1.556(5) . ?
C20A C22A 1.530(6) . ?
C20A C21A 1.520(5) . ?
C5 H5B 1.0000 . ?
C5 C6 1.520(5) . ?
C8A C14A 1.569(5) . ?
C8A C7A 1.528(5) . ?
C8A C19A 1.542(5) . ?
O5A H5A 0.8400 . ?
O5A C33A 1.414(6) . ?
C5A H5AA 1.0000 . ?
C5A C6A 1.523(5) . ?
O6A H6A 0.83(7) . ?
O6A C34A 1.423(5) . ?
C35A H35A 1.0000 . ?
C35A C34A 1.513(6) . ?
C35A C36A 1.504(6) . ?
O8A H8A 0.95(7) . ?
O8A C36A 1.398(8) . ?
C12A H12A 1.0000 . ?
O10 H10 0.8400 . ?
O10 C39 1.393(9) . ?
C32A H32A 1.0000 . ?
C32A C33A 1.514(6) . ?
O9 H9B 0.8400 . ?
C14A C15A 1.529(5) . ?
C14A C18A 1.548(5) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C19 C8 1.540(5) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C6A 1.521(5) . ?
C8 C14 1.561(5) . ?
C8 C7 1.534(5) . ?
C3A H3A 1.0000 . ?
C3A C2A 1.511(6) . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.538(5) . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C34 H34 1.0000 . ?
C34 C33 1.500(6) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C18 C14 1.554(5) . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 C2 1.526(5) . ?
C14 C15 1.532(5) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C2 C3 1.506(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.516(6) . ?
C3 H3 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.528(5) . ?
C33 H33 1.0000 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.535(5) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.539(6) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C33A H33A 1.0000 . ?
C33A C34A 1.498(7) . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C34A H34A 1.0000 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.495(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.298(7) . ?
C25A C27A 1.484(8) . ?
C25A C0AA 1.549(17) . ?
C25 C24 1.323(7) . ?
C25 C27 1.472(9) . ?
C25 C26 1.503(10) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.484(7) . ?
C24 H24 0.9500 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C40 1.526(10) . ?
C39 O0AA 1.338(13) . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
O0AA H0AD 0.8400 . ?

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
C31 O3 C20 119.5(2) . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
C3 O1 H1 109(4) . . ?
C31 O7 C35 112.5(2) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C12 O2 H2 109.5 . . ?
C31A O3A C20A 118.1(3) . . ?
C38 C37 H37A 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
O9 C37 C38 106.5(7) . . ?
O9 C37 H37A 110.4 . . ?
O9 C37 H37B 110.4 . . ?
C32 O4 H4 109.5 . . ?
C31A O7A C35A 111.6(2) . . ?
C33 O5 H5 109.5 . . ?
C36 O8 H8 109.5 . . ?
C34 O6 H6 105(5) . . ?
C3A O1A H1A 107(4) . . ?
C12A O2A H2A 101(4) . . ?
C32A O4A H4A 109.5 . . ?
O3 C31 O7 106.5(2) . . ?
O3 C31 H31 110.5 . . ?
O3 C31 C32 108.5(3) . . ?
O7 C31 H31 110.5 . . ?
O7 C31 C32 110.2(3) . . ?
C32 C31 H31 110.5 . . ?
O3 C20 C17 102.7(2) . . ?
O3 C20 C22 112.9(3) . . ?
O3 C20 C21 106.5(3) . . ?
C22 C20 C17 111.6(3) . . ?
C22 C20 C21 114.1(3) . . ?
C21 C20 C17 108.3(3) . . ?
O3A C31A O7A 107.8(2) . . ?
O3A C31A H31A 110.2 . . ?
O3A C31A C32A 110.5(3) . . ?
O7A C31A H31A 110.2 . . ?
O7A C31A C32A 108.0(3) . . ?
C32A C31A H31A 110.2 . . ?
C17 C13 H13 106.8 . . ?
C17 C13 C14 104.0(2) . . ?
C12 C13 H13 106.8 . . ?
C12 C13 C17 120.4(3) . . ?
C12 C13 C14 111.2(2) . . ?
C14 C13 H13 106.8 . . ?
O7 C35 H35 109.1 . . ?
O7 C35 C36 106.6(3) . . ?
O7 C35 C34 110.8(3) . . ?
C36 C35 H35 109.1 . . ?
C36 C35 C34 112.2(3) . . ?
C34 C35 H35 109.1 . . ?
C10A C9A H9A 104.9 . . ?
C11A C9A H9A 104.9 . . ?
C11A C9A C10A 114.2(3) . . ?
C11A C9A C8A 109.8(3) . . ?
C8A C9A H9A 104.9 . . ?
C8A C9A C10A 116.9(3) . . ?
C3A C4A C5A 105.7(3) . . ?
C3A C4A C29A 108.2(3) . . ?
C28A C4A C5A 114.8(3) . . ?
C28A C4A C3A 112.2(3) . . ?
C28A C4A C29A 107.0(3) . . ?
C29A C4A C5A 108.9(3) . . ?
C5 C10 C9 106.9(3) . . ?
C1 C10 C9 107.6(3) . . ?
C1 C10 C5 107.1(3) . . ?
C30 C10 C9 112.5(3) . . ?
C30 C10 C5 114.8(3) . . ?
C30 C10 C1 107.6(3) . . ?
C28 C4 C5 114.5(3) . . ?
C28 C4 C29 107.7(3) . . ?
C3 C4 C5 106.5(3) . . ?
C3 C4 C28 111.7(3) . . ?
C3 C4 C29 107.3(3) . . ?
C29 C4 C5 108.9(3) . . ?
C10 C9 H9 104.4 . . ?
C11 C9 C10 115.1(3) . . ?
C11 C9 H9 104.4 . . ?
C11 C9 C8 110.2(3) . . ?
C8 C9 C10 116.7(3) . . ?
C8 C9 H9 104.4 . . ?
C20 C17 C13 119.3(3) . . ?
C20 C17 H17 106.9 . . ?
C20 C17 C16 113.4(3) . . ?
C13 C17 H17 106.9 . . ?
C13 C17 C16 102.8(3) . . ?
C16 C17 H17 106.9 . . ?
C5A C10A C9A 105.7(3) . . ?
C30A C10A C9A 112.6(3) . . ?
C30A C10A C5A 114.6(3) . . ?
C1A C10A C9A 107.4(3) . . ?
C1A C10A C5A 108.2(3) . . ?
C1A C10A C30A 108.1(3) . . ?
C20 C22 H22C 107.2 . . ?
C20 C22 H22D 107.2 . . ?
C20 C22 C23 120.3(3) . . ?
H22C C22 H22D 106.9 . . ?
C23 C22 H22C 107.2 . . ?
C23 C22 H22D 107.2 . . ?
C9A C11A H11A 108.4 . . ?
C9A C11A H11B 108.4 . . ?
H11A C11A H11B 107.5 . . ?
C12A C11A C9A 115.3(3) . . ?
C12A C11A H11A 108.4 . . ?
C12A C11A H11B 108.4 . . ?
O2 C12 C13 112.9(3) . . ?
O2 C12 H12 109.1 . . ?
O2 C12 C11 105.7(3) . . ?
C13 C12 H12 109.1 . . ?
C13 C12 C11 110.7(3) . . ?
C11 C12 H12 109.1 . . ?
C17A C13A H13A 107.3 . . ?
C12A C13A H13A 107.3 . . ?
C12A C13A C17A 119.4(3) . . ?
C12A C13A C14A 111.2(3) . . ?
C14A C13A H13A 107.3 . . ?
C14A C13A C17A 103.8(3) . . ?
O4 C32 C31 110.9(3) . . ?
O4 C32 H32 109.6 . . ?
O4 C32 C33 108.3(3) . . ?
C31 C32 H32 109.6 . . ?
C33 C32 C31 108.7(3) . . ?
C33 C32 H32 109.6 . . ?
C13A C17A H17A 106.8 . . ?
C13A C17A C16A 103.8(3) . . ?
C20A C17A C13A 118.7(3) . . ?
C20A C17A H17A 106.8 . . ?
C20A C17A C16A 113.2(3) . . ?
C16A C17A H17A 106.8 . . ?
O3A C20A C17A 103.1(3) . . ?
O3A C20A C22A 108.2(3) . . ?
O3A C20A C21A 107.1(3) . . ?
C22A C20A C17A 116.2(3) . . ?
C21A C20A C17A 108.5(3) . . ?
C21A C20A C22A 112.9(3) . . ?
C10 C5 C4 117.6(3) . . ?
C10 C5 H5B 104.1 . . ?
C4 C5 H5B 104.1 . . ?
C6 C5 C10 110.4(3) . . ?
C6 C5 C4 114.6(3) . . ?
C6 C5 H5B 104.1 . . ?
C9A C8A C14A 106.4(3) . . ?
C7A C8A C9A 110.2(3) . . ?
C7A C8A C14A 110.7(3) . . ?
C7A C8A C19A 106.9(3) . . ?
C19A C8A C9A 112.1(3) . . ?
C19A C8A C14A 110.4(3) . . ?
C33A O5A H5A 109.5 . . ?
C4A C5A C10A 116.6(3) . . ?
C4A C5A H5AA 104.0 . . ?
C10A C5A H5AA 104.0 . . ?
C6A C5A C4A 115.1(3) . . ?
C6A C5A C10A 111.3(3) . . ?
C6A C5A H5AA 104.0 . . ?
C34A O6A H6A 112(5) . . ?
O7A C35A H35A 109.0 . . ?
O7A C35A C34A 109.7(3) . . ?
O7A C35A C36A 107.1(3) . . ?
C34A C35A H35A 109.0 . . ?
C36A C35A H35A 109.0 . . ?
C36A C35A C34A 112.8(4) . . ?
C36A O8A H8A 108(4) . . ?
O2A C12A C11A 105.8(3) . . ?
O2A C12A C13A 112.4(3) . . ?
O2A C12A H12A 108.9 . . ?
C11A C12A H12A 108.9 . . ?
C13A C12A C11A 111.9(3) . . ?
C13A C12A H12A 108.9 . . ?
C39 O10 H10 109.5 . . ?
O4A C32A C31A 114.0(4) . . ?
O4A C32A H32A 107.7 . . ?
O4A C32A C33A 111.4(3) . . ?
C31A C32A H32A 107.7 . . ?
C31A C32A C33A 108.2(3) . . ?
C33A C32A H32A 107.7 . . ?
C37 O9 H9B 109.5 . . ?
C13A C14A C8A 108.7(3) . . ?
C13A C14A C18A 111.7(3) . . ?
C15A C14A C13A 101.1(3) . . ?
C15A C14A C8A 117.0(3) . . ?
C15A C14A C18A 105.5(3) . . ?
C18A C14A C8A 112.3(3) . . ?
C9 C11 H11C 108.9 . . ?
C9 C11 H11D 108.9 . . ?
C12 C11 C9 113.3(3) . . ?
C12 C11 H11C 108.9 . . ?
C12 C11 H11D 108.9 . . ?
H11C C11 H11D 107.7 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C8 C19 H19D 109.5 . . ?
C8 C19 H19E 109.5 . . ?
C8 C19 H19F 109.5 . . ?
C8A C7A H7AA 109.0 . . ?
C8A C7A H7AB 109.0 . . ?
H7AA C7A H7AB 107.8 . . ?
C6A C7A C8A 113.0(3) . . ?
C6A C7A H7AA 109.0 . . ?
C6A C7A H7AB 109.0 . . ?
C9 C8 C14 105.9(3) . . ?
C19 C8 C9 112.1(3) . . ?
C19 C8 C14 110.8(3) . . ?
C7 C8 C9 110.1(3) . . ?
C7 C8 C19 107.0(3) . . ?
C7 C8 C14 111.0(3) . . ?
O1A C3A C4A 113.6(3) . . ?
O1A C3A H3A 107.2 . . ?
O1A C3A C2A 108.7(3) . . ?
C4A C3A H3A 107.2 . . ?
C2A C3A C4A 112.6(3) . . ?
C2A C3A H3A 107.2 . . ?
O8 C36 C35 114.1(3) . . ?
O8 C36 H36C 108.7 . . ?
O8 C36 H36D 108.7 . . ?
C35 C36 H36C 108.7 . . ?
C35 C36 H36D 108.7 . . ?
H36C C36 H36D 107.6 . . ?
C14A C15A H15A 110.9 . . ?
C14A C15A H15B 110.9 . . ?
C14A C15A C16A 104.4(3) . . ?
H15A C15A H15B 108.9 . . ?
C16A C15A H15A 110.9 . . ?
C16A C15A H15B 110.9 . . ?
C4 C28 H28D 109.5 . . ?
C4 C28 H28E 109.5 . . ?
C4 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
O6 C34 C35 107.3(3) . . ?
O6 C34 H34 109.2 . . ?
O6 C34 C33 111.4(3) . . ?
C35 C34 H34 109.2 . . ?
C33 C34 C35 110.6(3) . . ?
C33 C34 H34 109.2 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C14 C18 H18D 109.5 . . ?
C14 C18 H18E 109.5 . . ?
C14 C18 H18F 109.5 . . ?
C10 C1 H1B 108.7 . . ?
C10 C1 H1C 108.7 . . ?
H1B C1 H1C 107.6 . . ?
C2 C1 C10 114.2(3) . . ?
C2 C1 H1B 108.7 . . ?
C2 C1 H1C 108.7 . . ?
C13 C14 C8 111.1(3) . . ?
C13 C14 C18 110.3(3) . . ?
C18 C14 C8 112.2(3) . . ?
C15 C14 C13 100.0(3) . . ?
C15 C14 C8 116.8(3) . . ?
C15 C14 C18 105.6(3) . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 H2C 109.4 . . ?
H2B C2 H2C 108.0 . . ?
C3 C2 C1 111.1(3) . . ?
C3 C2 H2B 109.4 . . ?
C3 C2 H2C 109.4 . . ?
C5A C6A H6AA 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
C7A C6A C5A 109.7(3) . . ?
C7A C6A H6AA 109.7 . . ?
C7A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
C10 C30 H30D 109.5 . . ?
C10 C30 H30E 109.5 . . ?
C10 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C20A C22A H22A 107.5 . . ?
C20A C22A H22B 107.5 . . ?
H22A C22A H22B 107.0 . . ?
C23A C22A C20A 119.4(4) . . ?
C23A C22A H22A 107.5 . . ?
C23A C22A H22B 107.5 . . ?
O1 C3 C4 112.8(3) . . ?
O1 C3 C2 108.0(3) . . ?
O1 C3 H3 107.6 . . ?
C4 C3 H3 107.6 . . ?
C2 C3 C4 113.0(3) . . ?
C2 C3 H3 107.6 . . ?
C4A C28A H28A 109.5 . . ?
C4A C28A H28B 109.5 . . ?
C4A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C14A C18A H18A 109.5 . . ?
C14A C18A H18B 109.5 . . ?
C14A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C6 C7 C8 113.0(3) . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
O5 C33 C32 110.2(3) . . ?
O5 C33 C34 109.8(3) . . ?
O5 C33 H33 108.4 . . ?
C32 C33 H33 108.4 . . ?
C34 C33 C32 111.6(3) . . ?
C34 C33 H33 108.4 . . ?
C10A C30A H30A 109.5 . . ?
C10A C30A H30B 109.5 . . ?
C10A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C8A C19A H19A 109.5 . . ?
C8A C19A H19B 109.5 . . ?
C8A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C10A C1A H1AA 108.8 . . ?
C10A C1A H1AB 108.8 . . ?
H1AA C1A H1AB 107.7 . . ?
C2A C1A C10A 113.8(3) . . ?
C2A C1A H1AA 108.8 . . ?
C2A C1A H1AB 108.8 . . ?
C14 C15 H15C 110.8 . . ?
C14 C15 H15D 110.8 . . ?
C14 C15 C16 104.8(3) . . ?
H15C C15 H15D 108.9 . . ?
C16 C15 H15C 110.8 . . ?
C16 C15 H15D 110.8 . . ?
C17A C16A H16A 110.4 . . ?
C17A C16A H16B 110.4 . . ?
C15A C16A C17A 106.6(3) . . ?
C15A C16A H16A 110.4 . . ?
C15A C16A H16B 110.4 . . ?
H16A C16A H16B 108.6 . . ?
O5A C33A C32A 110.3(4) . . ?
O5A C33A H33A 108.3 . . ?
O5A C33A C34A 109.3(5) . . ?
C32A C33A H33A 108.3 . . ?
C34A C33A C32A 112.1(4) . . ?
C34A C33A H33A 108.3 . . ?
C5 C6 C7 109.8(3) . . ?
C5 C6 H6B 109.7 . . ?
C5 C6 H6C 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C7 C6 H6C 109.7 . . ?
H6B C6 H6C 108.2 . . ?
C17 C16 H16C 110.3 . . ?
C17 C16 H16D 110.3 . . ?
C15 C16 C17 107.2(3) . . ?
C15 C16 H16C 110.3 . . ?
C15 C16 H16D 110.3 . . ?
H16C C16 H16D 108.5 . . ?
O6A C34A C35A 110.0(3) . . ?
O6A C34A C33A 108.5(4) . . ?
O6A C34A H34A 109.1 . . ?
C35A C34A H34A 109.1 . . ?
C33A C34A C35A 110.9(3) . . ?
C33A C34A H34A 109.1 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 108.1 . . ?
C24A C23A C22A 110.7(4) . . ?
C24A C23A H23A 109.5 . . ?
C24A C23A H23B 109.5 . . ?
C3A C2A C1A 110.2(3) . . ?
C3A C2A H2AA 109.6 . . ?
C3A C2A H2AB 109.6 . . ?
C1A C2A H2AA 109.6 . . ?
C1A C2A H2AB 109.6 . . ?
H2AA C2A H2AB 108.1 . . ?
C4A C29A H29A 109.5 . . ?
C4A C29A H29B 109.5 . . ?
C4A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C4 C29 H29D 109.5 . . ?
C4 C29 H29E 109.5 . . ?
C4 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A C24A H24A 115.5 . . ?
C25A C24A C23A 129.0(4) . . ?
C25A C24A H24A 115.5 . . ?
C26A C25A C27A 111.0(9) . . ?
C24A C25A C26A 122.1(9) . . ?
C24A C25A C27A 123.4(5) . . ?
C24A C25A C0AA 119.8(10) . . ?
C27A C25A C0AA 113.8(9) . . ?
C24 C25 C27 124.8(6) . . ?
C24 C25 C26 119.9(7) . . ?
C27 C25 C26 115.2(5) . . ?
C22 C23 H23C 109.6 . . ?
C22 C23 H23D 109.6 . . ?
H23C C23 H23D 108.1 . . ?
C24 C23 C22 110.4(4) . . ?
C24 C23 H23C 109.6 . . ?
C24 C23 H23D 109.6 . . ?
C25 C24 C23 128.4(6) . . ?
C25 C24 H24 115.8 . . ?
C23 C24 H24 115.8 . . ?
C35A C36A H36A 108.9 . . ?
C35A C36A H36B 108.9 . . ?
O8A C36A C35A 113.2(5) . . ?
O8A C36A H36A 108.9 . . ?
O8A C36A H36B 108.9 . . ?
H36A C36A H36B 107.8 . . ?
O10 C39 H39A 108.6 . . ?
O10 C39 H39B 108.6 . . ?
O10 C39 C40 114.6(6) . . ?
H39A C39 H39B 107.6 . . ?
H39C C39 H39D 108.8 . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C40 C39 H39C 110.8 . . ?
C40 C39 H39D 110.8 . . ?
O0AA C39 H39C 110.8 . . ?
O0AA C39 H39D 110.8 . . ?
O0AA C39 C40 104.9(8) . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C25A C0AA H0AA 109.5 . . ?
C25A C0AA H0AB 109.5 . . ?
C25A C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C39 O0AA H0AD 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C31 C32 O4 -66.5(4) . . . . ?
O3 C31 C32 C33 174.6(3) . . . . ?
O3 C20 C17 C13 -74.6(4) . . . . ?
O3 C20 C17 C16 164.1(3) . . . . ?
O3 C20 C22 C23 -79.9(4) . . . . ?
O7 C31 C32 O4 177.2(3) . . . . ?
O7 C31 C32 C33 58.3(4) . . . . ?
O7 C35 C36 O8 65.1(4) . . . . ?
O7 C35 C34 O6 -175.0(3) . . . . ?
O7 C35 C34 C33 -53.3(4) . . . . ?
O2 C12 C11 C9 -176.7(3) . . . . ?
O3A C31A C32A O4A -56.4(4) . . . . ?
O3A C31A C32A C33A 179.1(4) . . . . ?
O3A C20A C22A C23A 177.1(3) . . . . ?
O4 C32 C33 O5 63.6(4) . . . . ?
O4 C32 C33 C34 -174.1(3) . . . . ?
O7A C31A C32A O4A -174.1(3) . . . . ?
O7A C31A C32A C33A 61.4(4) . . . . ?
O7A C35A C34A O6A -172.1(3) . . . . ?
O7A C35A C34A C33A -52.0(4) . . . . ?
O7A C35A C36A O8A 66.3(5) . . . . ?
O6 C34 C33 O5 -66.6(4) . . . . ?
O6 C34 C33 C32 170.8(3) . . . . ?
O1A C3A C2A C1A -172.3(3) . . . . ?
O4A C32A C33A O5A 58.0(7) . . . . ?
O4A C32A C33A C34A -179.9(4) . . . . ?
C31 O3 C20 C17 177.2(3) . . . . ?
C31 O3 C20 C22 56.9(4) . . . . ?
C31 O3 C20 C21 -69.1(4) . . . . ?
C31 O7 C35 C36 -177.6(3) . . . . ?
C31 O7 C35 C34 60.0(4) . . . . ?
C31 C32 C33 O5 -175.8(3) . . . . ?
C31 C32 C33 C34 -53.5(4) . . . . ?
C20 O3 C31 O7 -101.7(3) . . . . ?
C20 O3 C31 C32 139.6(3) . . . . ?
C20 C17 C16 C15 140.0(3) . . . . ?
C20 C22 C23 C24 -163.5(4) . . . . ?
C31A O3A C20A C17A 177.6(3) . . . . ?
C31A O3A C20A C22A 53.9(4) . . . . ?
C31A O3A C20A C21A -68.0(4) . . . . ?
C31A O7A C35A C34A 62.7(4) . . . . ?
C31A O7A C35A C36A -174.6(4) . . . . ?
C31A C32A C33A O5A -176.0(5) . . . . ?
C31A C32A C33A C34A -53.9(5) . . . . ?
C13 C17 C16 C15 9.8(4) . . . . ?
C13 C12 C11 C9 -54.1(4) . . . . ?
C13 C14 C15 C16 -39.3(4) . . . . ?
C35 O7 C31 O3 179.7(2) . . . . ?
C35 O7 C31 C32 -62.9(3) . . . . ?
C35 C34 C33 O5 174.1(3) . . . . ?
C35 C34 C33 C32 51.6(4) . . . . ?
C9A C10A C5A C4A -166.5(3) . . . . ?
C9A C10A C5A C6A 58.7(4) . . . . ?
C9A C10A C1A C2A 162.8(3) . . . . ?
C9A C11A C12A O2A -169.8(3) . . . . ?
C9A C11A C12A C13A -47.0(5) . . . . ?
C9A C8A C14A C13A 65.8(3) . . . . ?
C9A C8A C14A C15A 179.4(3) . . . . ?
C9A C8A C14A C18A -58.4(4) . . . . ?
C9A C8A C7A C6A -49.4(4) . . . . ?
C4A C5A C6A C7A 159.9(3) . . . . ?
C4A C3A C2A C1A 60.9(4) . . . . ?
C10 C9 C11 C12 -167.0(3) . . . . ?
C10 C9 C8 C19 -72.2(4) . . . . ?
C10 C9 C8 C14 166.8(3) . . . . ?
C10 C9 C8 C7 46.7(4) . . . . ?
C10 C5 C6 C7 -64.7(4) . . . . ?
C10 C1 C2 C3 -55.7(5) . . . . ?
C4 C5 C6 C7 159.6(3) . . . . ?
C9 C10 C5 C4 -166.6(3) . . . . ?
C9 C10 C5 C6 59.2(4) . . . . ?
C9 C10 C1 C2 164.6(3) . . . . ?
C9 C8 C14 C13 60.5(3) . . . . ?
C9 C8 C14 C18 -63.5(3) . . . . ?
C9 C8 C14 C15 174.3(3) . . . . ?
C9 C8 C7 C6 -48.5(4) . . . . ?
C17 C20 C22 C23 165.0(3) . . . . ?
C17 C13 C12 O2 -66.5(4) . . . . ?
C17 C13 C12 C11 175.2(3) . . . . ?
C17 C13 C14 C8 170.1(3) . . . . ?
C17 C13 C14 C18 -64.8(3) . . . . ?
C17 C13 C14 C15 46.1(3) . . . . ?
C10A C9A C11A C12A -174.4(3) . . . . ?
C10A C9A C8A C14A 168.1(3) . . . . ?
C10A C9A C8A C7A 48.0(4) . . . . ?
C10A C9A C8A C19A -71.0(4) . . . . ?
C10A C5A C6A C7A -64.6(4) . . . . ?
C10A C1A C2A C3A -55.3(5) . . . . ?
C22 C20 C17 C13 46.6(4) . . . . ?
C22 C20 C17 C16 -74.7(4) . . . . ?
C22 C23 C24 C25 128.0(6) . . . . ?
C11A C9A C10A C5A 178.0(3) . . . . ?
C11A C9A C10A C30A -56.1(4) . . . . ?
C11A C9A C10A C1A 62.7(4) . . . . ?
C11A C9A C8A C14A -59.6(4) . . . . ?
C11A C9A C8A C7A -179.8(3) . . . . ?
C11A C9A C8A C19A 61.2(4) . . . . ?
C12 C13 C17 C20 73.5(4) . . . . ?
C12 C13 C17 C16 -160.0(3) . . . . ?
C12 C13 C14 C8 -58.9(4) . . . . ?
C12 C13 C14 C18 66.3(4) . . . . ?
C12 C13 C14 C15 177.2(3) . . . . ?
C13A C17A C20A O3A -72.5(4) . . . . ?
C13A C17A C20A C22A 45.7(5) . . . . ?
C13A C17A C20A C21A 174.2(3) . . . . ?
C13A C17A C16A C15A 4.4(4) . . . . ?
C13A C14A C15A C16A -41.4(4) . . . . ?
C17A C13A C12A O2A -68.9(4) . . . . ?
C17A C13A C12A C11A 172.2(3) . . . . ?
C17A C13A C14A C8A 168.0(3) . . . . ?
C17A C13A C14A C15A 44.4(4) . . . . ?
C17A C13A C14A C18A -67.4(4) . . . . ?
C17A C20A C22A C23A 61.8(5) . . . . ?
C20A O3A C31A O7A -100.4(3) . . . . ?
C20A O3A C31A C32A 141.8(3) . . . . ?
C20A C17A C16A C15A 134.4(4) . . . . ?
C20A C22A C23A C24A 171.5(4) . . . . ?
C5 C10 C9 C11 176.9(3) . . . . ?
C5 C10 C9 C8 -51.7(4) . . . . ?
C5 C10 C1 C2 50.0(4) . . . . ?
C5 C4 C3 O1 -178.7(3) . . . . ?
C5 C4 C3 C2 -55.9(4) . . . . ?
C8A C9A C10A C5A -51.8(4) . . . . ?
C8A C9A C10A C30A 74.0(4) . . . . ?
C8A C9A C10A C1A -167.1(3) . . . . ?
C8A C9A C11A C12A 52.0(4) . . . . ?
C8A C14A C15A C16A -159.2(3) . . . . ?
C8A C7A C6A C5A 58.8(4) . . . . ?
O5A C33A C34A O6A -66.8(5) . . . . ?
O5A C33A C34A C35A 172.2(4) . . . . ?
C5A C4A C3A O1A 176.8(3) . . . . ?
C5A C4A C3A C2A -59.1(4) . . . . ?
C5A C10A C1A C2A 49.2(4) . . . . ?
C35A O7A C31A O3A 172.6(3) . . . . ?
C35A O7A C31A C32A -67.9(4) . . . . ?
C12A C13A C17A C20A 78.8(4) . . . . ?
C12A C13A C17A C16A -154.5(3) . . . . ?
C12A C13A C14A C8A -62.4(4) . . . . ?
C12A C13A C14A C15A 174.0(3) . . . . ?
C12A C13A C14A C18A 62.2(4) . . . . ?
C32A C33A C34A O6A 170.5(4) . . . . ?
C32A C33A C34A C35A 49.6(5) . . . . ?
C14A C13A C17A C20A -156.8(3) . . . . ?
C14A C13A C17A C16A -30.1(4) . . . . ?
C14A C13A C12A O2A 170.3(3) . . . . ?
C14A C13A C12A C11A 51.4(4) . . . . ?
C14A C8A C7A C6A -166.9(3) . . . . ?
C14A C15A C16A C17A 23.1(5) . . . . ?
C11 C9 C8 C19 61.4(4) . . . . ?
C11 C9 C8 C14 -59.5(3) . . . . ?
C11 C9 C8 C7 -179.6(3) . . . . ?
C19 C8 C14 C13 -61.2(4) . . . . ?
C19 C8 C14 C18 174.7(3) . . . . ?
C19 C8 C14 C15 52.6(4) . . . . ?
C19 C8 C7 C6 73.5(4) . . . . ?
C7A C8A C14A C13A -174.5(3) . . . . ?
C7A C8A C14A C15A -60.9(4) . . . . ?
C7A C8A C14A C18A 61.3(4) . . . . ?
C8 C9 C11 C12 58.5(4) . . . . ?
C8 C14 C15 C16 -159.2(3) . . . . ?
C8 C7 C6 C5 58.9(4) . . . . ?
C3A C4A C5A C10A 56.0(4) . . . . ?
C3A C4A C5A C6A -170.9(3) . . . . ?
C36 C35 C34 O6 66.0(4) . . . . ?
C36 C35 C34 C33 -172.3(3) . . . . ?
C28 C4 C5 C10 -69.5(4) . . . . ?
C28 C4 C5 C6 62.8(4) . . . . ?
C28 C4 C3 O1 -53.0(5) . . . . ?
C28 C4 C3 C2 69.8(4) . . . . ?
C21 C20 C17 C13 173.0(3) . . . . ?
C21 C20 C17 C16 51.7(4) . . . . ?
C21 C20 C22 C23 41.9(5) . . . . ?
C34 C35 C36 O8 -173.4(3) . . . . ?
C18 C14 C15 C16 75.3(4) . . . . ?
C1 C10 C9 C11 62.1(4) . . . . ?
C1 C10 C9 C8 -166.5(3) . . . . ?
C1 C10 C5 C4 -51.6(4) . . . . ?
C1 C10 C5 C6 174.3(3) . . . . ?
C1 C2 C3 O1 -175.8(4) . . . . ?
C1 C2 C3 C4 58.8(5) . . . . ?
C14 C13 C17 C20 -161.1(3) . . . . ?
C14 C13 C17 C16 -34.6(3) . . . . ?
C14 C13 C12 O2 171.6(3) . . . . ?
C14 C13 C12 C11 53.2(4) . . . . ?
C14 C8 C7 C6 -165.5(3) . . . . ?
C14 C15 C16 C17 18.8(4) . . . . ?
C30 C10 C9 C11 -56.2(4) . . . . ?
C30 C10 C9 C8 75.2(4) . . . . ?
C30 C10 C5 C4 67.8(4) . . . . ?
C30 C10 C5 C6 -66.3(4) . . . . ?
C30 C10 C1 C2 -73.9(4) . . . . ?
C22A C23A C24A C25A 95.8(6) . . . . ?
C3 C4 C5 C10 54.5(4) . . . . ?
C3 C4 C5 C6 -173.2(3) . . . . ?
C28A C4A C5A C10A -68.2(4) . . . . ?
C28A C4A C5A C6A 64.9(4) . . . . ?
C28A C4A C3A O1A -57.4(4) . . . . ?
C28A C4A C3A C2A 66.7(4) . . . . ?
C18A C14A C15A C16A 75.1(4) . . . . ?
C7 C8 C14 C13 -180.0(3) . . . . ?
C7 C8 C14 C18 55.9(4) . . . . ?
C7 C8 C14 C15 -66.2(4) . . . . ?
C30A C10A C5A C4A 69.0(4) . . . . ?
C30A C10A C5A C6A -65.8(4) . . . . ?
C30A C10A C1A C2A -75.4(4) . . . . ?
C19A C8A C14A C13A -56.2(4) . . . . ?
C19A C8A C14A C15A 57.4(4) . . . . ?
C19A C8A C14A C18A 179.6(3) . . . . ?
C19A C8A C7A C6A 72.7(4) . . . . ?
C1A C10A C5A C4A -51.7(4) . . . . ?
C1A C10A C5A C6A 173.5(3) . . . . ?
C16A C17A C20A O3A 165.5(3) . . . . ?
C16A C17A C20A C22A -76.4(4) . . . . ?
C16A C17A C20A C21A 52.1(4) . . . . ?
C34A C35A C36A O8A -172.9(4) . . . . ?
C23A C24A C25A C26A -18.1(14) . . . . ?
C23A C24A C25A C27A -174.9(6) . . . . ?
C23A C24A C25A C0AA 25.8(14) . . . . ?
C29A C4A C5A C10A 172.0(3) . . . . ?
C29A C4A C5A C6A -54.9(4) . . . . ?
C29A C4A C3A O1A 60.3(4) . . . . ?
C29A C4A C3A C2A -175.5(3) . . . . ?
C29 C4 C5 C10 170.0(3) . . . . ?
C29 C4 C5 C6 -57.7(4) . . . . ?
C29 C4 C3 O1 64.8(4) . . . . ?
C29 C4 C3 C2 -172.3(3) . . . . ?
C21A C20A C22A C23A -64.6(5) . . . . ?
C36A C35A C34A O6A 68.6(4) . . . . ?
C36A C35A C34A C33A -171.4(4) . . . . ?
C27 C25 C24 C23 4.0(10) . . . . ?
C26 C25 C24 C23 -178.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
