# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
# this file and to allow appropriate attribution of the data. 
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data_cu_zyh_zn1216_0m
_database_code_depnum_ccdc_archive 'CCDC 1873487'
loop_
_audit_author_name
_audit_author_address
ZhangNa
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2018-10-16 deposited with the CCDC.	2019-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H40 O6'
_chemical_formula_sum            'C27 H40 O6'
_chemical_formula_weight         460.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.8327(3)
_cell_length_b                   16.9840(6)
_cell_length_c                   16.2007(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.1380(10)
_cell_angle_gamma                90
_cell_volume                     2654.53(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      68.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   0.4162
_exptl_transmission_factor_max   0.5853
_exptl_crystal_size_max          1.320
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.500
_exptl_absorpt_coefficient_mu    0.645
_shelx_estimated_absorpt_T_min   0.483
_shelx_estimated_absorpt_T_max   0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23335
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.780
_diffrn_reflns_theta_max         69.247
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_point_group_measured_fraction_full 0.812
_reflns_number_total             7830
_reflns_number_gt                7524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_max     0.629
_reflns_Friedel_fraction_full    0.650

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1229P)²+0.3834P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2764 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.16(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7830
_refine_ls_number_parameters     687
_refine_ls_number_restraints     305
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1773
_refine_ls_wR_factor_gt          0.1752
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002

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 0.7964(3) 0.94517(18) 0.58333(19) 0.0776(7) Uani 1 1 d . . . . .
O2 O 0.8337(3) 0.74505(18) 0.77515(17) 0.0714(7) Uani 1 1 d . . . . .
O3 O 0.7461(5) 0.7844(2) 0.3838(2) 0.1031(11) Uani 1 1 d . . . . .
O4 O 1.0401(3) 0.87814(19) 0.7239(2) 0.0854(9) Uani 1 1 d . . . . .
O9 O 1.1439(3) 0.70712(18) 0.13268(18) 0.0787(8) Uani 1 1 d . . . . .
O7 O 1.0453(3) 0.91760(18) -0.04375(18) 0.0743(7) Uani 1 1 d . . . . .
O8 O 1.2891(3) 0.7906(2) 0.0004(2) 0.0834(9) Uani 1 1 d . . . . .
O6 O 0.3157(3) 0.85266(19) 0.6881(2) 0.0794(8) Uani 1 1 d . . . . .
H6 H 0.2315 0.8603 0.6889 0.119 Uiso 1 1 calc R U . . .
C2 C 0.3845(4) 0.9263(3) 0.6888(3) 0.0692(9) Uani 1 1 d . . . . .
C3 C 0.5063(3) 0.9130(3) 0.6433(2) 0.0637(8) Uani 1 1 d . . . . .
H32 H 0.5676 0.9604 0.6528 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5932(3) 0.8413(2) 0.6760(2) 0.0599(8) Uani 1 1 d . . . . .
H8 H 0.5584 0.7957 0.6400 0.072 Uiso 1 1 calc R U . . .
H7 H 0.5782 0.8295 0.7334 0.072 Uiso 1 1 calc R U . . .
C5 C 0.7542(3) 0.8485(2) 0.6795(2) 0.0564(7) Uani 1 1 d . . . . .
C6 C 0.8090(3) 0.7660(2) 0.7023(2) 0.0577(8) Uani 1 1 d . . . . .
C7 C 0.8265(4) 0.7066(2) 0.6348(2) 0.0644(9) Uani 1 1 d . . . . .
C8 C 0.7447(5) 0.6302(2) 0.6420(3) 0.0738(10) Uani 1 1 d . . . . .
H16 H 0.7817 0.5880 0.6103 0.089 Uiso 1 1 calc R U . . .
H9 H 0.7608 0.6141 0.7019 0.089 Uiso 1 1 calc R U . . .
C9 C 0.5911(5) 0.6370(3) 0.6099(3) 0.0725(10) Uani 1 1 d . . . . .
H15 H 0.5622 0.6388 0.5505 0.087 Uiso 1 1 calc R U . . .
C10 C 0.4912(5) 0.6407(3) 0.6540(3) 0.0746(10) Uani 1 1 d . . . . .
C11 C 0.3425(6) 0.6516(5) 0.6128(5) 0.1146(19) Uani 1 1 d . . . . .
H14 H 0.3125 0.7048 0.6243 0.172 Uiso 1 1 calc R U . . .
H2 H 0.2853 0.6129 0.6352 0.172 Uiso 1 1 calc R U . . .
H13 H 0.3324 0.6442 0.5519 0.172 Uiso 1 1 calc R U . . .
C12 C 0.4251(6) 0.9559(5) 0.7765(4) 0.1047(17) Uani 1 1 d . . . . .
H38 H 0.3429 0.9591 0.8022 0.157 Uiso 1 1 calc R U . . .
H3 H 0.4666 1.0083 0.7759 0.157 Uiso 1 1 calc R U . . .
H39 H 0.4926 0.9198 0.8092 0.157 Uiso 1 1 calc R U . . .
C13 C 0.2934(5) 0.9834(3) 0.6285(4) 0.0915(14) Uani 1 1 d . . . . .
H13A H 0.1955 0.9796 0.6349 0.110 Uiso 1 1 calc R U . . .
H13B H 0.3254 1.0383 0.6399 0.110 Uiso 1 1 calc R U . . .
C14 C 0.7772(3) 0.8758(2) 0.5931(2) 0.0610(8) Uani 1 1 d . . . . .
C15 C 0.7703(4) 0.8161(2) 0.5258(2) 0.0635(8) Uani 1 1 d . . . . .
C16 C 0.7888(4) 0.7375(3) 0.5457(2) 0.0672(9) Uani 1 1 d . . . . .
C17 C 0.5156(8) 0.6402(5) 0.7473(4) 0.116(2) Uani 1 1 d . . . . .
H10 H 0.4553 0.6009 0.7661 0.174 Uiso 1 1 calc R U . . .
H11 H 0.4949 0.6924 0.7676 0.174 Uiso 1 1 calc R U . . .
H12 H 0.6128 0.6270 0.7697 0.174 Uiso 1 1 calc R U . . .
C18 C 0.9852(4) 0.6867(3) 0.6486(3) 0.0874(13) Uani 1 1 d . . . . .
H18 H 1.0013 0.6488 0.6059 0.131 Uiso 1 1 calc R U . . .
H17 H 1.0155 0.6639 0.7047 0.131 Uiso 1 1 calc R U . . .
H19 H 1.0377 0.7350 0.6438 0.131 Uiso 1 1 calc R U . . .
O5 O 0.7850(4) 0.68436(19) 0.4891(2) 0.0877(9) Uani 1 1 d . . . . .
H5 H 0.7748 0.7058 0.4416 0.132 Uiso 1 1 calc R U . . .
C20 C 0.7508(5) 0.8381(3) 0.4374(3) 0.0813(11) Uani 1 1 d . . . . .
C24 C 0.8148(3) 0.9072(2) 0.7471(2) 0.0638(9) Uani 1 1 d . . . . .
H31 H 0.8061 0.8857 0.8026 0.077 Uiso 1 1 calc R U . . .
H30 H 0.7603 0.9565 0.7381 0.077 Uiso 1 1 calc R U . . .
C25 C 0.9660(3) 0.9261(2) 0.7481(2) 0.0639(9) Uani 1 1 d . . . . .
C26 C 1.0158(5) 1.0045(3) 0.7797(3) 0.0813(11) Uani 1 1 d . . . . .
H27 H 1.1151 1.0017 0.8038 0.122 Uiso 1 1 calc R U . . .
H29 H 0.9652 1.0215 0.8230 0.122 Uiso 1 1 calc R U . . .
H28 H 1.0003 1.0423 0.7331 0.122 Uiso 1 1 calc R U . . .
C27 C 0.4382(5) 0.9104(4) 0.5492(3) 0.0941(15) Uani 1 1 d . . . . .
H27A H 0.5011 0.9329 0.5145 0.113 Uiso 1 1 calc R U . . .
H27B H 0.4158 0.8555 0.5310 0.113 Uiso 1 1 calc R U . . .
C28 C 0.7764(6) 1.0360(4) -0.0350(4) 0.0957(14) Uani 1 1 d . . . . .
H40 H 0.7298 1.0866 -0.0491 0.144 Uiso 1 1 calc R U . . .
H54 H 0.7220 0.9939 -0.0671 0.144 Uiso 1 1 calc R U . . .
H55 H 0.8689 1.0377 -0.0490 0.144 Uiso 1 1 calc R U . . .
C29 C 0.7890(4) 1.0207(2) 0.0555(3) 0.0732(10) Uani 1 1 d . . . . .
C30 C 0.9094(5) 1.0167(2) 0.1105(3) 0.0751(10) Uani 1 1 d . . . . .
H59 H 0.9044 1.0067 0.1675 0.090 Uiso 1 1 calc R U . . .
C31 C 1.0529(4) 1.0267(2) 0.0908(3) 0.0768(11) Uani 1 1 d . . . . .
H60 H 1.1048 1.0659 0.1300 0.092 Uiso 1 1 calc R U . . .
H53 H 1.0443 1.0475 0.0330 0.092 Uiso 1 1 calc R U . . .
C32 C 1.1368(4) 0.9482(2) 0.0983(3) 0.0669(9) Uani 1 1 d . . . . .
C33 C 1.0707(3) 0.8928(2) 0.0278(2) 0.0559(8) Uani 1 1 d . . . . .
C34 C 1.0333(3) 0.8089(2) 0.0454(2) 0.0511(7) Uani 1 1 d . . . . .
C35 C 0.8758(3) 0.8133(2) 0.0534(2) 0.0537(7) Uani 1 1 d . . . . .
H48 H 0.8659 0.8558 0.0937 0.064 Uiso 1 1 calc R U . . .
H49 H 0.8207 0.8288 -0.0020 0.064 Uiso 1 1 calc R U . . .
C36 C 0.8125(3) 0.7388(2) 0.0816(2) 0.0597(8) Uani 1 1 d . . . . .
H73 H 0.8631 0.6927 0.0638 0.072 Uiso 1 1 calc R U . . .
C37 C 0.6578(3) 0.7302(2) 0.0417(3) 0.0676(9) Uani 1 1 d . . . . .
C38 C 0.6313(5) 0.7056(4) -0.0485(3) 0.0976(15) Uani 1 1 d . . . . .
H41 H 0.5318 0.6963 -0.0678 0.146 Uiso 1 1 calc R U . . .
H77 H 0.6825 0.6571 -0.0542 0.146 Uiso 1 1 calc R U . . .
H78 H 0.6620 0.7473 -0.0825 0.146 Uiso 1 1 calc R U . . .
C39 C 0.8169(5) 0.7319(4) 0.1763(3) 0.0949(15) Uani 1 1 d . . . . .
H47 H 0.9024 0.7043 0.2038 0.114 Uiso 1 1 calc R U . . .
H46 H 0.8160 0.7848 0.2017 0.114 Uiso 1 1 calc R U . . .
C40 C 0.6924(6) 0.6864(5) 0.1880(4) 0.1104(19) Uani 1 1 d . . . . .
H45 H 0.6354 0.7178 0.2199 0.132 Uiso 1 1 calc R U . . .
H44 H 0.7204 0.6370 0.2191 0.132 Uiso 1 1 calc R U . . .
C41 C 0.6116(5) 0.6684(3) 0.1005(4) 0.0926(14) Uani 1 1 d . . . . .
H42 H 0.5107 0.6724 0.0990 0.111 Uiso 1 1 calc R U . . .
H43 H 0.6326 0.6146 0.0832 0.111 Uiso 1 1 calc R U . . .
C42 C 1.1171(3) 0.7769(2) 0.1275(2) 0.0552(7) Uani 1 1 d . . . . .
C43 C 1.1516(3) 0.8313(3) 0.1986(2) 0.0642(9) Uani 1 1 d . . . . .
C44 C 1.1525(4) 0.9126(3) 0.1838(3) 0.0696(10) Uani 1 1 d . . . . .
C45 C 1.2844(4) 0.9671(3) 0.0841(4) 0.0874(13) Uani 1 1 d . . . . .
H51 H 1.3376 0.9182 0.0853 0.131 Uiso 1 1 calc R U . . .
H52 H 1.3307 1.0024 0.1286 0.131 Uiso 1 1 calc R U . . .
H50 H 1.2784 0.9928 0.0293 0.131 Uiso 1 1 calc R U . . .
C46 C 0.6557(5) 1.0070(4) 0.0855(4) 0.1021(16) Uani 1 1 d . . . . .
H58 H 0.6739 1.0059 0.1472 0.153 Uiso 1 1 calc R U . . .
H56 H 0.6155 0.9566 0.0636 0.153 Uiso 1 1 calc R U . . .
H57 H 0.5905 1.0497 0.0654 0.153 Uiso 1 1 calc R U . . .
O10 O 1.1805(5) 0.9623(2) 0.2444(2) 0.1056(12) Uani 1 1 d . . . . .
H10A H 1.1797 0.9393 0.2902 0.158 Uiso 1 1 calc R U . . .
C48 C 1.1844(5) 0.8054(3) 0.2850(3) 0.0815(12) Uani 1 1 d . . . . .
O11 O 1.2119(5) 0.8559(3) 0.3433(2) 0.1134(13) Uani 1 1 d . . . . .
C51 C 1.0507(3) 0.7575(2) -0.0287(2) 0.0574(8) Uani 1 1 d . . . . .
H68 H 1.0307 0.7021 -0.0160 0.069 Uiso 1 1 calc R U . . .
H69 H 0.9821 0.7738 -0.0788 0.069 Uiso 1 1 calc R U . . .
C52 C 1.1931(4) 0.7619(2) -0.0490(2) 0.0601(8) Uani 1 1 d . . . . .
C53 C 1.2098(5) 0.7306(3) -0.1319(3) 0.0775(10) Uani 1 1 d . . . . .
H71 H 1.3049 0.7400 -0.1397 0.116 Uiso 1 1 calc R U . . .
H72 H 1.1447 0.7572 -0.1766 0.116 Uiso 1 1 calc R U . . .
H70 H 1.1910 0.6739 -0.1342 0.116 Uiso 1 1 calc R U . . .
O12 O 0.5958(3) 0.80366(19) 0.0509(3) 0.0886(9) Uani 1 1 d . . . . .
H12A H 0.5114 0.8018 0.0285 0.133 Uiso 1 1 calc R U . . .
C59 C 0.3084(7) 0.9587(6) 0.5408(4) 0.131(3) Uani 1 1 d . . . . .
H59A H 0.2271 0.9272 0.5139 0.157 Uiso 1 1 calc R U . . .
H59B H 0.3147 1.0056 0.5055 0.157 Uiso 1 1 calc R U . . .
C50 C 1.1848(8) 0.7262(5) 0.3152(4) 0.0842(14) Uani 0.673(8) 1 d D U P A 1
H50A H 1.1353 0.6917 0.2690 0.101 Uiso 0.673(8) 1 calc R U P A 1
C65 C 1.1158(11) 0.7175(6) 0.3936(5) 0.103(2) Uani 0.673(8) 1 d D U P A 1
H65A H 1.1852 0.6999 0.4419 0.155 Uiso 0.673(8) 1 calc R U P A 1
H65B H 1.0407 0.6787 0.3817 0.155 Uiso 0.673(8) 1 calc R U P A 1
H65C H 1.0780 0.7685 0.4065 0.155 Uiso 0.673(8) 1 calc R U P A 1
C66 C 1.3403(10) 0.7050(6) 0.3335(7) 0.1124(17) Uani 0.673(8) 1 d D U P A 1
H66A H 1.3840 0.7312 0.2907 0.135 Uiso 0.673(8) 1 calc R U P A 1
H66B H 1.3823 0.7278 0.3888 0.135 Uiso 0.673(8) 1 calc R U P A 1
C67 C 1.3761(15) 0.6240(8) 0.3349(11) 0.155(3) Uani 0.673(8) 1 d D U P A 1
H67A H 1.3578 0.5998 0.3865 0.232 Uiso 0.673(8) 1 calc R U P A 1
H67B H 1.4748 0.6187 0.3331 0.232 Uiso 0.673(8) 1 calc R U P A 1
H67C H 1.3206 0.5976 0.2859 0.232 Uiso 0.673(8) 1 calc R U P A 1
C50A C 1.2242(18) 0.7092(14) 0.3015(11) 0.102(2) Uani 0.327(8) 1 d D U P A 2
H50B H 1.1541 0.6779 0.2617 0.123 Uiso 0.327(8) 1 calc R U P A 2
C65A C 1.3750(18) 0.6848(14) 0.2855(13) 0.108(3) Uani 0.327(8) 1 d D U P A 2
H65D H 1.3934 0.7124 0.2356 0.162 Uiso 0.327(8) 1 calc R U P A 2
H65E H 1.3781 0.6278 0.2765 0.162 Uiso 0.327(8) 1 calc R U P A 2
H65F H 1.4455 0.6995 0.3345 0.162 Uiso 0.327(8) 1 calc R U P A 2
C66A C 1.2135(18) 0.6845(14) 0.3918(11) 0.108(2) Uani 0.327(8) 1 d D U P A 2
H66C H 1.2837 0.6431 0.4106 0.130 Uiso 0.327(8) 1 calc R U P A 2
H66D H 1.2382 0.7305 0.4292 0.130 Uiso 0.327(8) 1 calc R U P A 2
C67A C 1.079(2) 0.6551(17) 0.4036(14) 0.126(4) Uani 0.327(8) 1 d D U P A 2
H67D H 1.0194 0.6996 0.4109 0.189 Uiso 0.327(8) 1 calc R U P A 2
H67E H 1.0923 0.6215 0.4537 0.189 Uiso 0.327(8) 1 calc R U P A 2
H67F H 1.0365 0.6244 0.3542 0.189 Uiso 0.327(8) 1 calc R U P A 2
C21 C 0.7012(10) 0.9162(6) 0.3953(5) 0.0898(17) Uani 0.581(7) 1 d D U P B 1
H21 H 0.6875 0.9545 0.4399 0.108 Uiso 0.581(7) 1 calc R U P B 1
C68 C 0.5568(10) 0.9155(6) 0.3193(6) 0.096(2) Uani 0.581(7) 1 d D U P B 1
H68A H 0.5698 0.8793 0.2744 0.144 Uiso 0.581(7) 1 calc R U P B 1
H68B H 0.5391 0.9687 0.2962 0.144 Uiso 0.581(7) 1 calc R U P B 1
H68C H 0.4776 0.8981 0.3433 0.144 Uiso 0.581(7) 1 calc R U P B 1
C69 C 0.8175(10) 0.9453(7) 0.3551(6) 0.1031(18) Uani 0.581(7) 1 d D U P B 1
H69A H 0.8391 0.9071 0.3133 0.124 Uiso 0.581(7) 1 calc R U P B 1
H69B H 0.7949 0.9969 0.3275 0.124 Uiso 0.581(7) 1 calc R U P B 1
C70 C 0.9339(12) 0.9521(10) 0.4284(8) 0.106(3) Uani 0.581(7) 1 d D U P B 1
H70A H 0.9009 0.9773 0.4753 0.159 Uiso 0.581(7) 1 calc R U P B 1
H70B H 1.0080 0.9840 0.4128 0.159 Uiso 0.581(7) 1 calc R U P B 1
H70C H 0.9697 0.8995 0.4455 0.159 Uiso 0.581(7) 1 calc R U P B 1
C21A C 0.7726(10) 0.9244(7) 0.4118(6) 0.0706(18) Uani 0.419(7) 1 d D U P B 2
H21A H 0.7282 0.9603 0.4477 0.085 Uiso 0.419(7) 1 calc R U P B 2
C68A C 0.9279(19) 0.9581(18) 0.4076(13) 0.127(6) Uiso 0.419(7) 1 d D U P B 2
H68D H 0.9655 0.9290 0.3648 0.191 Uiso 0.419(7) 1 calc R U P B 2
H68E H 0.9891 0.9513 0.4625 0.191 Uiso 0.419(7) 1 calc R U P B 2
H68F H 0.9217 1.0141 0.3929 0.191 Uiso 0.419(7) 1 calc R U P B 2
C69A C 0.6945(12) 0.9313(8) 0.3196(6) 0.088(2) Uani 0.419(7) 1 d D U P B 2
H69C H 0.6052 0.9027 0.3095 0.105 Uiso 0.419(7) 1 calc R U P B 2
H69D H 0.6793 0.9868 0.3013 0.105 Uiso 0.419(7) 1 calc R U P B 2
C70A C 0.800(2) 0.8918(15) 0.2806(11) 0.152(3) Uani 0.419(7) 1 d D U P B 2
H70D H 0.8928 0.9093 0.3083 0.228 Uiso 0.419(7) 1 calc R U P B 2
H70E H 0.7852 0.9053 0.2207 0.228 Uiso 0.419(7) 1 calc R U P B 2
H70F H 0.7929 0.8346 0.2868 0.228 Uiso 0.419(7) 1 calc R U 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
O1 C14 1.209(5) . ?
O2 C6 1.212(4) . ?
O3 C20 1.253(6) . ?
O4 C25 1.208(5) . ?
O9 C42 1.214(5) . ?
O7 C33 1.213(5) . ?
O8 C52 1.215(5) . ?
O6 C2 1.420(5) . ?
O6 H6 0.8400 . ?
C2 C12 1.487(7) . ?
C2 C13 1.536(6) . ?
C2 C3 1.540(5) . ?
C3 C4 1.524(5) . ?
C3 C27 1.542(6) . ?
C3 H32 1.0000 . ?
C4 C5 1.577(4) . ?
C4 H8 0.9900 . ?
C4 H7 0.9900 . ?
C5 C24 1.514(5) . ?
C5 C6 1.521(5) . ?
C5 C14 1.531(5) . ?
C6 C7 1.522(5) . ?
C7 C16 1.512(5) . ?
C7 C8 1.544(6) . ?
C7 C18 1.570(5) . ?
C8 C9 1.505(6) . ?
C8 H16 0.9900 . ?
C8 H9 0.9900 . ?
C9 C10 1.323(6) . ?
C9 H15 0.9500 . ?
C10 C17 1.484(7) . ?
C10 C11 1.496(8) . ?
C11 H14 0.9800 . ?
C11 H2 0.9800 . ?
C11 H13 0.9800 . ?
C12 H38 0.9800 . ?
C12 H3 0.9800 . ?
C12 H39 0.9800 . ?
C13 C59 1.517(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.481(6) . ?
C15 C16 1.378(6) . ?
C15 C20 1.457(6) . ?
C16 O5 1.282(5) . ?
C17 H10 0.9800 . ?
C17 H11 0.9800 . ?
C17 H12 0.9800 . ?
C18 H18 0.9800 . ?
C18 H17 0.9800 . ?
C18 H19 0.9800 . ?
O5 H5 0.8400 . ?
C20 C21 1.529(11) . ?
C20 C21A 1.549(12) . ?
C24 C25 1.517(5) . ?
C24 H31 0.9900 . ?
C24 H30 0.9900 . ?
C25 C26 1.476(6) . ?
C26 H27 0.9800 . ?
C26 H29 0.9800 . ?
C26 H28 0.9800 . ?
C27 C59 1.501(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.470(8) . ?
C28 H40 0.9800 . ?
C28 H54 0.9800 . ?
C28 H55 0.9800 . ?
C29 C30 1.339(6) . ?
C29 C46 1.502(6) . ?
C30 C31 1.514(6) . ?
C30 H59 0.9500 . ?
C31 C32 1.560(6) . ?
C31 H60 0.9900 . ?
C31 H53 0.9900 . ?
C32 C44 1.492(6) . ?
C32 C33 1.526(5) . ?
C32 C45 1.546(5) . ?
C33 C34 1.512(5) . ?
C34 C51 1.521(5) . ?
C34 C42 1.523(5) . ?
C34 C35 1.580(4) . ?
C35 C36 1.518(5) . ?
C35 H48 0.9900 . ?
C35 H49 0.9900 . ?
C36 C39 1.531(6) . ?
C36 C37 1.541(5) . ?
C36 H73 1.0000 . ?
C37 O12 1.408(5) . ?
C37 C38 1.494(7) . ?
C37 C41 1.544(7) . ?
C38 H41 0.9800 . ?
C38 H77 0.9800 . ?
C38 H78 0.9800 . ?
C39 C40 1.489(7) . ?
C39 H47 0.9900 . ?
C39 H46 0.9900 . ?
C40 C41 1.516(8) . ?
C40 H45 0.9900 . ?
C40 H44 0.9900 . ?
C41 H42 0.9900 . ?
C41 H43 0.9900 . ?
C42 C43 1.464(5) . ?
C43 C44 1.402(6) . ?
C43 C48 1.442(6) . ?
C44 O10 1.283(5) . ?
C45 H51 0.9800 . ?
C45 H52 0.9800 . ?
C45 H50 0.9800 . ?
C46 H58 0.9800 . ?
C46 H56 0.9800 . ?
C46 H57 0.9800 . ?
O10 H10A 0.8400 . ?
C48 O11 1.267(7) . ?
C48 C50 1.430(11) . ?
C48 C50A 1.69(2) . ?
C51 C52 1.501(4) . ?
C51 H68 0.9900 . ?
C51 H69 0.9900 . ?
C52 C53 1.483(5) . ?
C53 H71 0.9800 . ?
C53 H72 0.9800 . ?
C53 H70 0.9800 . ?
O12 H12A 0.8400 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C50 C66 1.543(11) . ?
C50 C65 1.559(11) . ?
C50 H50A 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.418(15) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C50A C66A 1.545(19) . ?
C50A C65A 1.609(16) . ?
C50A H50B 1.0000 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A C67A 1.456(17) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C21 C69 1.504(12) . ?
C21 C68 1.691(12) . ?
C21 H21 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.486(15) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C21A C69A 1.546(13) . ?
C21A C68A 1.645(16) . ?
C21A H21A 1.0000 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A C70A 1.479(16) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 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
C2 O6 H6 109.5 . . ?
O6 C2 C12 110.2(4) . . ?
O6 C2 C13 109.5(3) . . ?
C12 C2 C13 114.2(4) . . ?
O6 C2 C3 106.3(3) . . ?
C12 C2 C3 114.6(3) . . ?
C13 C2 C3 101.5(3) . . ?
C4 C3 C2 112.7(3) . . ?
C4 C3 C27 115.4(4) . . ?
C2 C3 C27 104.3(3) . . ?
C4 C3 H32 108.0 . . ?
C2 C3 H32 108.0 . . ?
C27 C3 H32 108.0 . . ?
C3 C4 C5 116.2(3) . . ?
C3 C4 H8 108.2 . . ?
C5 C4 H8 108.2 . . ?
C3 C4 H7 108.2 . . ?
C5 C4 H7 108.2 . . ?
H8 C4 H7 107.4 . . ?
C24 C5 C6 111.0(3) . . ?
C24 C5 C14 110.8(3) . . ?
C6 C5 C14 113.1(3) . . ?
C24 C5 C4 109.2(3) . . ?
C6 C5 C4 104.0(3) . . ?
C14 C5 C4 108.4(3) . . ?
O2 C6 C5 120.2(3) . . ?
O2 C6 C7 118.4(3) . . ?
C5 C6 C7 121.3(3) . . ?
C16 C7 C6 114.5(3) . . ?
C16 C7 C8 109.2(3) . . ?
C6 C7 C8 111.7(3) . . ?
C16 C7 C18 105.3(3) . . ?
C6 C7 C18 106.7(3) . . ?
C8 C7 C18 109.0(4) . . ?
C9 C8 C7 114.3(3) . . ?
C9 C8 H16 108.7 . . ?
C7 C8 H16 108.7 . . ?
C9 C8 H9 108.7 . . ?
C7 C8 H9 108.7 . . ?
H16 C8 H9 107.6 . . ?
C10 C9 C8 128.1(4) . . ?
C10 C9 H15 115.9 . . ?
C8 C9 H15 115.9 . . ?
C9 C10 C17 123.9(5) . . ?
C9 C10 C11 121.9(5) . . ?
C17 C10 C11 114.0(5) . . ?
C10 C11 H14 109.5 . . ?
C10 C11 H2 109.5 . . ?
H14 C11 H2 109.5 . . ?
C10 C11 H13 109.5 . . ?
H14 C11 H13 109.5 . . ?
H2 C11 H13 109.5 . . ?
C2 C12 H38 109.5 . . ?
C2 C12 H3 109.5 . . ?
H38 C12 H3 109.5 . . ?
C2 C12 H39 109.5 . . ?
H38 C12 H39 109.5 . . ?
H3 C12 H39 109.5 . . ?
C59 C13 C2 105.7(4) . . ?
C59 C13 H13A 110.6 . . ?
C2 C13 H13A 110.6 . . ?
C59 C13 H13B 110.6 . . ?
C2 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
O1 C14 C15 123.8(3) . . ?
O1 C14 C5 118.0(3) . . ?
C15 C14 C5 118.2(3) . . ?
C16 C15 C20 117.7(4) . . ?
C16 C15 C14 120.4(3) . . ?
C20 C15 C14 121.9(4) . . ?
O5 C16 C15 122.0(4) . . ?
O5 C16 C7 114.0(4) . . ?
C15 C16 C7 123.8(4) . . ?
C10 C17 H10 109.5 . . ?
C10 C17 H11 109.5 . . ?
H10 C17 H11 109.5 . . ?
C10 C17 H12 109.5 . . ?
H10 C17 H12 109.5 . . ?
H11 C17 H12 109.5 . . ?
C7 C18 H18 109.5 . . ?
C7 C18 H17 109.5 . . ?
H18 C18 H17 109.5 . . ?
C7 C18 H19 109.5 . . ?
H18 C18 H19 109.5 . . ?
H17 C18 H19 109.5 . . ?
C16 O5 H5 109.5 . . ?
O3 C20 C15 118.4(4) . . ?
O3 C20 C21 110.9(5) . . ?
C15 C20 C21 129.1(5) . . ?
O3 C20 C21A 119.4(5) . . ?
C15 C20 C21A 120.4(5) . . ?
C5 C24 C25 113.3(3) . . ?
C5 C24 H31 108.9 . . ?
C25 C24 H31 108.9 . . ?
C5 C24 H30 108.9 . . ?
C25 C24 H30 108.9 . . ?
H31 C24 H30 107.7 . . ?
O4 C25 C26 122.7(3) . . ?
O4 C25 C24 120.3(4) . . ?
C26 C25 C24 117.0(3) . . ?
C25 C26 H27 109.5 . . ?
C25 C26 H29 109.5 . . ?
H27 C26 H29 109.5 . . ?
C25 C26 H28 109.5 . . ?
H27 C26 H28 109.5 . . ?
H29 C26 H28 109.5 . . ?
C59 C27 C3 105.9(4) . . ?
C59 C27 H27A 110.6 . . ?
C3 C27 H27A 110.6 . . ?
C59 C27 H27B 110.6 . . ?
C3 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
C29 C28 H40 109.5 . . ?
C29 C28 H54 109.5 . . ?
H40 C28 H54 109.5 . . ?
C29 C28 H55 109.5 . . ?
H40 C28 H55 109.5 . . ?
H54 C28 H55 109.5 . . ?
C30 C29 C28 124.4(4) . . ?
C30 C29 C46 119.5(5) . . ?
C28 C29 C46 116.1(4) . . ?
C29 C30 C31 126.5(4) . . ?
C29 C30 H59 116.7 . . ?
C31 C30 H59 116.8 . . ?
C30 C31 C32 112.9(3) . . ?
C30 C31 H60 109.0 . . ?
C32 C31 H60 109.0 . . ?
C30 C31 H53 109.0 . . ?
C32 C31 H53 109.0 . . ?
H60 C31 H53 107.8 . . ?
C44 C32 C33 113.5(3) . . ?
C44 C32 C45 106.9(4) . . ?
C33 C32 C45 107.0(3) . . ?
C44 C32 C31 112.1(4) . . ?
C33 C32 C31 109.1(3) . . ?
C45 C32 C31 108.0(3) . . ?
O7 C33 C34 119.7(3) . . ?
O7 C33 C32 118.7(3) . . ?
C34 C33 C32 121.6(3) . . ?
C33 C34 C51 108.8(3) . . ?
C33 C34 C42 113.0(3) . . ?
C51 C34 C42 111.0(3) . . ?
C33 C34 C35 104.5(2) . . ?
C51 C34 C35 110.7(2) . . ?
C42 C34 C35 108.6(3) . . ?
C36 C35 C34 116.8(3) . . ?
C36 C35 H48 108.1 . . ?
C34 C35 H48 108.1 . . ?
C36 C35 H49 108.1 . . ?
C34 C35 H49 108.1 . . ?
H48 C35 H49 107.3 . . ?
C35 C36 C39 115.6(3) . . ?
C35 C36 C37 112.4(3) . . ?
C39 C36 C37 104.3(3) . . ?
C35 C36 H73 108.1 . . ?
C39 C36 H73 108.1 . . ?
C37 C36 H73 108.1 . . ?
O12 C37 C38 110.7(4) . . ?
O12 C37 C36 106.5(3) . . ?
C38 C37 C36 114.1(3) . . ?
O12 C37 C41 110.7(4) . . ?
C38 C37 C41 113.3(4) . . ?
C36 C37 C41 101.0(3) . . ?
C37 C38 H41 109.5 . . ?
C37 C38 H77 109.5 . . ?
H41 C38 H77 109.5 . . ?
C37 C38 H78 109.5 . . ?
H41 C38 H78 109.5 . . ?
H77 C38 H78 109.5 . . ?
C40 C39 C36 107.6(4) . . ?
C40 C39 H47 110.2 . . ?
C36 C39 H47 110.2 . . ?
C40 C39 H46 110.2 . . ?
C36 C39 H46 110.2 . . ?
H47 C39 H46 108.5 . . ?
C39 C40 C41 106.4(4) . . ?
C39 C40 H45 110.5 . . ?
C41 C40 H45 110.5 . . ?
C39 C40 H44 110.5 . . ?
C41 C40 H44 110.5 . . ?
H45 C40 H44 108.6 . . ?
C40 C41 C37 106.0(4) . . ?
C40 C41 H42 110.5 . . ?
C37 C41 H42 110.5 . . ?
C40 C41 H43 110.5 . . ?
C37 C41 H43 110.5 . . ?
H42 C41 H43 108.7 . . ?
O9 C42 C43 123.2(3) . . ?
O9 C42 C34 118.9(3) . . ?
C43 C42 C34 117.8(3) . . ?
C44 C43 C48 117.2(4) . . ?
C44 C43 C42 119.7(3) . . ?
C48 C43 C42 123.1(4) . . ?
O10 C44 C43 121.7(4) . . ?
O10 C44 C32 114.3(4) . . ?
C43 C44 C32 123.7(3) . . ?
C32 C45 H51 109.5 . . ?
C32 C45 H52 109.5 . . ?
H51 C45 H52 109.5 . . ?
C32 C45 H50 109.5 . . ?
H51 C45 H50 109.5 . . ?
H52 C45 H50 109.5 . . ?
C29 C46 H58 109.5 . . ?
C29 C46 H56 109.5 . . ?
H58 C46 H56 109.5 . . ?
C29 C46 H57 109.5 . . ?
H58 C46 H57 109.5 . . ?
H56 C46 H57 109.5 . . ?
C44 O10 H10A 109.5 . . ?
O11 C48 C50 113.3(5) . . ?
O11 C48 C43 119.5(5) . . ?
C50 C48 C43 127.1(5) . . ?
O11 C48 C50A 121.8(8) . . ?
C43 C48 C50A 116.7(7) . . ?
C52 C51 C34 113.4(3) . . ?
C52 C51 H68 108.9 . . ?
C34 C51 H68 108.9 . . ?
C52 C51 H69 108.9 . . ?
C34 C51 H69 108.9 . . ?
H68 C51 H69 107.7 . . ?
O8 C52 C53 122.2(3) . . ?
O8 C52 C51 121.0(3) . . ?
C53 C52 C51 116.9(3) . . ?
C52 C53 H71 109.5 . . ?
C52 C53 H72 109.5 . . ?
H71 C53 H72 109.5 . . ?
C52 C53 H70 109.5 . . ?
H71 C53 H70 109.5 . . ?
H72 C53 H70 109.5 . . ?
C37 O12 H12A 109.5 . . ?
C27 C59 C13 107.5(4) . . ?
C27 C59 H59A 110.2 . . ?
C13 C59 H59A 110.2 . . ?
C27 C59 H59B 110.2 . . ?
C13 C59 H59B 110.2 . . ?
H59A C59 H59B 108.5 . . ?
C48 C50 C66 102.9(7) . . ?
C48 C50 C65 113.3(7) . . ?
C66 C50 C65 113.1(7) . . ?
C48 C50 H50A 109.1 . . ?
C66 C50 H50A 109.1 . . ?
C65 C50 H50A 109.1 . . ?
C50 C65 H65A 109.5 . . ?
C50 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C50 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C50 117.6(10) . . ?
C67 C66 H66A 107.9 . . ?
C50 C66 H66A 107.9 . . ?
C67 C66 H66B 107.9 . . ?
C50 C66 H66B 107.9 . . ?
H66A C66 H66B 107.2 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66A C50A C65A 108.5(14) . . ?
C66A C50A C48 110.9(15) . . ?
C65A C50A C48 114.5(14) . . ?
C66A C50A H50B 107.6 . . ?
C65A C50A H50B 107.6 . . ?
C48 C50A H50B 107.6 . . ?
C50A C65A H65D 109.5 . . ?
C50A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C50A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C67A C66A C50A 116.5(16) . . ?
C67A C66A H66C 108.2 . . ?
C50A C66A H66C 108.2 . . ?
C67A C66A H66D 108.2 . . ?
C50A C66A H66D 108.2 . . ?
H66C C66A H66D 107.3 . . ?
C66A C67A H67D 109.5 . . ?
C66A C67A H67E 109.5 . . ?
H67D C67A H67E 109.5 . . ?
C66A C67A H67F 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C69 C21 C20 105.9(8) . . ?
C69 C21 C68 106.8(7) . . ?
C20 C21 C68 118.0(7) . . ?
C69 C21 H21 108.6 . . ?
C20 C21 H21 108.6 . . ?
C68 C21 H21 108.6 . . ?
C21 C68 H68A 109.5 . . ?
C21 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C21 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C21 102.3(8) . . ?
C70 C69 H69A 111.3 . . ?
C21 C69 H69A 111.3 . . ?
C70 C69 H69B 111.3 . . ?
C21 C69 H69B 111.3 . . ?
H69A C69 H69B 109.2 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69A C21A C20 105.2(8) . . ?
C69A C21A C68A 103.0(10) . . ?
C20 C21A C68A 121.2(13) . . ?
C69A C21A H21A 108.9 . . ?
C20 C21A H21A 108.9 . . ?
C68A C21A H21A 108.9 . . ?
C21A C68A H68D 109.5 . . ?
C21A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C21A C68A H68F 109.4 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C70A C69A C21A 96.9(10) . . ?
C70A C69A H69C 112.3 . . ?
C21A C69A H69C 112.4 . . ?
C70A C69A H69D 112.4 . . ?
C21A C69A H69D 112.4 . . ?
H69C C69A H69D 109.9 . . ?
C69A C70A H70D 109.4 . . ?
C69A C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C69A C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 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
O6 C2 C3 C4 -49.4(4) . . . . ?
C12 C2 C3 C4 72.5(5) . . . . ?
C13 C2 C3 C4 -163.9(4) . . . . ?
O6 C2 C3 C27 76.4(4) . . . . ?
C12 C2 C3 C27 -161.6(5) . . . . ?
C13 C2 C3 C27 -38.0(5) . . . . ?
C2 C3 C4 C5 -143.9(3) . . . . ?
C27 C3 C4 C5 96.4(4) . . . . ?
C3 C4 C5 C24 69.0(4) . . . . ?
C3 C4 C5 C6 -172.4(3) . . . . ?
C3 C4 C5 C14 -51.8(4) . . . . ?
C24 C5 C6 O2 34.1(4) . . . . ?
C14 C5 C6 O2 159.4(3) . . . . ?
C4 C5 C6 O2 -83.2(4) . . . . ?
C24 C5 C6 C7 -149.3(3) . . . . ?
C14 C5 C6 C7 -24.1(4) . . . . ?
C4 C5 C6 C7 93.3(3) . . . . ?
O2 C6 C7 C16 178.1(3) . . . . ?
C5 C6 C7 C16 1.5(4) . . . . ?
O2 C6 C7 C8 53.3(4) . . . . ?
C5 C6 C7 C8 -123.3(3) . . . . ?
O2 C6 C7 C18 -65.7(5) . . . . ?
C5 C6 C7 C18 117.6(4) . . . . ?
C16 C7 C8 C9 -51.4(4) . . . . ?
C6 C7 C8 C9 76.4(4) . . . . ?
C18 C7 C8 C9 -166.0(4) . . . . ?
C7 C8 C9 C10 -106.1(5) . . . . ?
C8 C9 C10 C17 1.2(8) . . . . ?
C8 C9 C10 C11 176.8(5) . . . . ?
O6 C2 C13 C59 -76.7(5) . . . . ?
C12 C2 C13 C59 159.3(5) . . . . ?
C3 C2 C13 C59 35.4(6) . . . . ?
C24 C5 C14 O1 -22.7(4) . . . . ?
C6 C5 C14 O1 -148.0(3) . . . . ?
C4 C5 C14 O1 97.2(4) . . . . ?
C24 C5 C14 C15 159.3(3) . . . . ?
C6 C5 C14 C15 33.9(4) . . . . ?
C4 C5 C14 C15 -80.9(4) . . . . ?
O1 C14 C15 C16 160.9(4) . . . . ?
C5 C14 C15 C16 -21.1(5) . . . . ?
O1 C14 C15 C20 -16.0(6) . . . . ?
C5 C14 C15 C20 162.0(4) . . . . ?
C20 C15 C16 O5 -2.2(6) . . . . ?
C14 C15 C16 O5 -179.2(4) . . . . ?
C20 C15 C16 C7 172.7(4) . . . . ?
C14 C15 C16 C7 -4.3(5) . . . . ?
C6 C7 C16 O5 -170.7(3) . . . . ?
C8 C7 C16 O5 -44.5(4) . . . . ?
C18 C7 C16 O5 72.4(5) . . . . ?
C6 C7 C16 C15 14.1(5) . . . . ?
C8 C7 C16 C15 140.2(4) . . . . ?
C18 C7 C16 C15 -102.8(4) . . . . ?
C16 C15 C20 O3 2.9(6) . . . . ?
C14 C15 C20 O3 179.9(4) . . . . ?
C16 C15 C20 C21 167.1(6) . . . . ?
C14 C15 C20 C21 -16.0(8) . . . . ?
C16 C15 C20 C21A -161.8(5) . . . . ?
C14 C15 C20 C21A 15.1(7) . . . . ?
C6 C5 C24 C25 73.1(4) . . . . ?
C14 C5 C24 C25 -53.5(4) . . . . ?
C4 C5 C24 C25 -172.8(3) . . . . ?
C5 C24 C25 O4 -28.0(5) . . . . ?
C5 C24 C25 C26 151.9(4) . . . . ?
C4 C3 C27 C59 151.1(5) . . . . ?
C2 C3 C27 C59 26.9(6) . . . . ?
C28 C29 C30 C31 -0.2(7) . . . . ?
C46 C29 C30 C31 178.2(4) . . . . ?
C29 C30 C31 C32 -109.7(5) . . . . ?
C30 C31 C32 C44 -57.9(5) . . . . ?
C30 C31 C32 C33 68.6(5) . . . . ?
C30 C31 C32 C45 -175.4(4) . . . . ?
C44 C32 C33 O7 175.4(3) . . . . ?
C45 C32 C33 O7 -66.9(4) . . . . ?
C31 C32 C33 O7 49.7(4) . . . . ?
C44 C32 C33 C34 -3.0(4) . . . . ?
C45 C32 C33 C34 114.7(4) . . . . ?
C31 C32 C33 C34 -128.7(3) . . . . ?
O7 C33 C34 C51 34.2(4) . . . . ?
C32 C33 C34 C51 -147.5(3) . . . . ?
O7 C33 C34 C42 158.0(3) . . . . ?
C32 C33 C34 C42 -23.6(4) . . . . ?
O7 C33 C34 C35 -84.1(4) . . . . ?
C32 C33 C34 C35 94.2(3) . . . . ?
C33 C34 C35 C36 -173.0(3) . . . . ?
C51 C34 C35 C36 70.0(4) . . . . ?
C42 C34 C35 C36 -52.1(4) . . . . ?
C34 C35 C36 C39 93.2(4) . . . . ?
C34 C35 C36 C37 -147.1(3) . . . . ?
C35 C36 C37 O12 -47.1(4) . . . . ?
C39 C36 C37 O12 78.9(4) . . . . ?
C35 C36 C37 C38 75.4(5) . . . . ?
C39 C36 C37 C38 -158.6(5) . . . . ?
C35 C36 C37 C41 -162.7(3) . . . . ?
C39 C36 C37 C41 -36.7(4) . . . . ?
C35 C36 C39 C40 148.6(5) . . . . ?
C37 C36 C39 C40 24.6(6) . . . . ?
C36 C39 C40 C41 -1.7(7) . . . . ?
C39 C40 C41 C37 -22.0(7) . . . . ?
O12 C37 C41 C40 -76.2(5) . . . . ?
C38 C37 C41 C40 158.8(5) . . . . ?
C36 C37 C41 C40 36.3(5) . . . . ?
C33 C34 C42 O9 -148.4(3) . . . . ?
C51 C34 C42 O9 -25.7(4) . . . . ?
C35 C34 C42 O9 96.2(4) . . . . ?
C33 C34 C42 C43 36.5(4) . . . . ?
C51 C34 C42 C43 159.1(3) . . . . ?
C35 C34 C42 C43 -79.0(4) . . . . ?
O9 C42 C43 C44 162.8(4) . . . . ?
C34 C42 C43 C44 -22.3(5) . . . . ?
O9 C42 C43 C48 -17.8(6) . . . . ?
C34 C42 C43 C48 157.2(3) . . . . ?
C48 C43 C44 O10 -0.3(6) . . . . ?
C42 C43 C44 O10 179.2(4) . . . . ?
C48 C43 C44 C32 172.7(3) . . . . ?
C42 C43 C44 C32 -7.8(5) . . . . ?
C33 C32 C44 O10 -166.3(3) . . . . ?
C45 C32 C44 O10 75.9(5) . . . . ?
C31 C32 C44 O10 -42.2(5) . . . . ?
C33 C32 C44 C43 20.1(5) . . . . ?
C45 C32 C44 C43 -97.6(4) . . . . ?
C31 C32 C44 C43 144.2(4) . . . . ?
C44 C43 C48 O11 0.2(6) . . . . ?
C42 C43 C48 O11 -179.3(4) . . . . ?
C44 C43 C48 C50 177.5(5) . . . . ?
C42 C43 C48 C50 -2.0(7) . . . . ?
C44 C43 C48 C50A -164.5(8) . . . . ?
C42 C43 C48 C50A 16.0(9) . . . . ?
C33 C34 C51 C52 55.8(4) . . . . ?
C42 C34 C51 C52 -69.2(4) . . . . ?
C35 C34 C51 C52 170.1(3) . . . . ?
C34 C51 C52 O8 14.4(5) . . . . ?
C34 C51 C52 C53 -164.9(3) . . . . ?
C3 C27 C59 C13 -4.7(8) . . . . ?
C2 C13 C59 C27 -19.5(8) . . . . ?
O11 C48 C50 C66 -81.4(7) . . . . ?
C43 C48 C50 C66 101.2(7) . . . . ?
O11 C48 C50 C65 41.1(8) . . . . ?
C43 C48 C50 C65 -136.4(6) . . . . ?
C48 C50 C66 C67 -157.3(12) . . . . ?
C65 C50 C66 C67 80.1(14) . . . . ?
O11 C48 C50A C66A 32.8(15) . . . . ?
C43 C48 C50A C66A -162.9(10) . . . . ?
O11 C48 C50A C65A -90.3(14) . . . . ?
C43 C48 C50A C65A 73.9(15) . . . . ?
C65A C50A C66A C67A -143(2) . . . . ?
C48 C50A C66A C67A 90(2) . . . . ?
O3 C20 C21 C69 -75.1(8) . . . . ?
C15 C20 C21 C69 119.8(7) . . . . ?
O3 C20 C21 C68 44.3(9) . . . . ?
C15 C20 C21 C68 -120.8(7) . . . . ?
C20 C21 C69 C70 -59.5(11) . . . . ?
C68 C21 C69 C70 173.9(10) . . . . ?
O3 C20 C21A C69A 35.2(9) . . . . ?
C15 C20 C21A C69A -160.2(6) . . . . ?
O3 C20 C21A C68A -80.7(12) . . . . ?
C15 C20 C21A C68A 83.9(12) . . . . ?
C20 C21A C69A C70A -77.9(13) . . . . ?
C68A C21A C69A C70A 50.0(16) . . . . ?

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
O12 H12A O8 0.84 2.15 2.977(4) 166.7 1_455
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
C26 H29 O7 0.98 2.78 3.182(6) 105.2 1_556
O6 H6 O4 0.84 2.09 2.911(4) 165.3 1_455
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
C26 H29 O7 0.98 2.78 3.182(6) 105.2 1_556
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
C26 H29 O7 0.98 2.78 3.182(6) 105.2 1_556
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
O6 H6 O4 0.84 2.09 2.911(4) 165.3 1_455
C26 H29 O7 0.98 2.78 3.182(6) 105.2 1_556
C51 H69 O2 0.99 2.57 3.475(4) 151.2 1_554
O12 H12A O8 0.84 2.15 2.977(4) 166.7 1_455

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_cu_zyh_zn1379_0m
_database_code_depnum_ccdc_archive 'CCDC 1873489'
loop_
_audit_author_name
_audit_author_address
ZhangNa
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2018-10-16 deposited with the CCDC.	2019-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H44 O6'
_chemical_formula_sum            'C29 H44 O6'
_chemical_formula_weight         488.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.0011(3)
_cell_length_b                   13.3921(3)
_cell_length_c                   17.7454(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2852.04(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      8.35
_cell_measurement_theta_max      68.88

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   0.5989
_exptl_transmission_factor_max   0.7532
_exptl_crystal_size_max          0.860
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.460
_exptl_absorpt_coefficient_mu    0.626
_shelx_estimated_absorpt_T_min   0.615
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16335
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         7.979
_diffrn_reflns_theta_max         69.223
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             4950
_reflns_number_gt                4938
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     0.912
_reflns_Friedel_fraction_full    0.937

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+0.5417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2104 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4950
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.00523(11) 0.65426(10) 0.22333(8) 0.0274(3) Uani 1 1 d . . . . .
H1 H -0.0472 0.6130 0.2196 0.041 Uiso 1 1 calc R U . . .
O2 O 0.17652(10) 1.02372(9) 0.29330(7) 0.0201(3) Uani 1 1 d . . . . .
O3 O 0.38745(11) 0.95046(10) 0.21335(7) 0.0254(3) Uani 1 1 d . . . . .
O4 O 0.48136(11) 0.85432(10) 0.40448(8) 0.0263(3) Uani 1 1 d . . . . .
O5 O 0.11827(11) 0.80999(10) 0.49302(7) 0.0253(3) Uani 1 1 d . . . . .
O6 O 0.12605(13) 1.04886(10) 0.46777(7) 0.0306(3) Uani 1 1 d . . . . .
C1 C 0.5782(2) 1.1715(2) 0.38660(15) 0.0466(6) Uani 1 1 d . . . . .
H1A H 0.6343 1.1187 0.3821 0.070 Uiso 1 1 calc R U . . .
H1B H 0.5818 1.2008 0.4371 0.070 Uiso 1 1 calc R U . . .
H1C H 0.5927 1.2234 0.3489 0.070 Uiso 1 1 calc R U . . .
C2 C 0.46257(17) 1.12738(15) 0.37361(11) 0.0266(4) Uani 1 1 d . . . . .
H2 H 0.4493 1.0752 0.4129 0.032 Uiso 1 1 calc R U . . .
C3 C 0.45511(16) 1.07821(14) 0.29724(10) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.4933 1.1094 0.2567 0.030 Uiso 1 1 calc R U . . .
C4 C 0.39970(14) 0.99519(14) 0.28232(10) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.33252(15) 0.93831(13) 0.33894(9) 0.0181(4) Uani 1 1 d . . . . .
C6 C 0.21237(15) 0.95661(12) 0.33333(9) 0.0168(3) Uani 1 1 d . . . . .
C7 C 0.13194(15) 0.88603(13) 0.37253(9) 0.0182(4) Uani 1 1 d . . . . .
C8 C 0.11099(16) 0.79606(13) 0.31813(10) 0.0216(4) Uani 1 1 d . . . . .
H8A H 0.1831 0.7627 0.3081 0.026 Uiso 1 1 calc R U . . .
H8B H 0.0624 0.7472 0.3440 0.026 Uiso 1 1 calc R U . . .
C9 C 0.05725(15) 0.82351(13) 0.24225(10) 0.0215(4) Uani 1 1 d . . . . .
H9 H 0.0267 0.8927 0.2467 0.026 Uiso 1 1 calc R U . . .
C10 C -0.03861(16) 0.75431(14) 0.21883(10) 0.0226(4) Uani 1 1 d . . . . .
C11 C -0.14195(16) 0.76332(15) 0.26810(11) 0.0260(4) Uani 1 1 d . . . . .
H11A H -0.2001 0.7187 0.2490 0.039 Uiso 1 1 calc R U . . .
H11B H -0.1690 0.8324 0.2670 0.039 Uiso 1 1 calc R U . . .
H11C H -0.1233 0.7447 0.3200 0.039 Uiso 1 1 calc R U . . .
C12 C 0.13376(17) 0.82089(15) 0.17358(11) 0.0278(4) Uani 1 1 d . . . . .
H12A H 0.1765 0.7577 0.1715 0.033 Uiso 1 1 calc R U . . .
H12B H 0.1864 0.8778 0.1740 0.033 Uiso 1 1 calc R U . . .
C13 C 0.05237(18) 0.82870(17) 0.10726(11) 0.0315(4) Uani 1 1 d . . . . .
H13A H 0.0805 0.7907 0.0633 0.038 Uiso 1 1 calc R U . . .
H13B H 0.0420 0.8993 0.0922 0.038 Uiso 1 1 calc R U . . .
C14 C -0.05866(17) 0.78366(15) 0.13601(11) 0.0269(4) Uani 1 1 d . . . . .
H14A H -0.1194 0.8334 0.1323 0.032 Uiso 1 1 calc R U . . .
H14B H -0.0793 0.7243 0.1059 0.032 Uiso 1 1 calc R U . . .
C15 C 0.18000(15) 0.84265(13) 0.44497(10) 0.0188(4) Uani 1 1 d . . . . .
C16 C 0.30570(15) 0.83660(14) 0.45810(10) 0.0212(4) Uani 1 1 d . . . . .
C17 C 0.33634(16) 0.72493(15) 0.47206(11) 0.0265(4) Uani 1 1 d . . . . .
H17A H 0.4142 0.7211 0.4904 0.032 Uiso 1 1 calc R U . . .
H17B H 0.2875 0.6980 0.5121 0.032 Uiso 1 1 calc R U . . .
C18 C 0.32504(16) 0.66134(14) 0.40353(12) 0.0279(4) Uani 1 1 d . . . . .
H18 H 0.3770 0.6744 0.3643 0.033 Uiso 1 1 calc R U . . .
C19 C 0.25190(17) 0.58856(15) 0.38975(13) 0.0323(5) Uani 1 1 d . . . . .
C20 C 0.1635(2) 0.55531(19) 0.44408(16) 0.0445(6) Uani 1 1 d . . . . .
H20A H 0.1664 0.5970 0.4894 0.067 Uiso 1 1 calc R U . . .
H20B H 0.1762 0.4854 0.4579 0.067 Uiso 1 1 calc R U . . .
H20C H 0.0901 0.5619 0.4204 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2498(2) 0.53505(17) 0.31557(15) 0.0416(5) Uani 1 1 d . . . . .
H21A H 0.3086 0.5617 0.2829 0.062 Uiso 1 1 calc R U . . .
H21B H 0.1772 0.5449 0.2915 0.062 Uiso 1 1 calc R U . . .
H21C H 0.2624 0.4636 0.3238 0.062 Uiso 1 1 calc R U . . .
C22 C 0.33233(18) 0.89749(17) 0.52982(11) 0.0293(4) Uani 1 1 d . . . . .
H22A H 0.4123 0.8933 0.5406 0.044 Uiso 1 1 calc R U . . .
H22B H 0.2901 0.8704 0.5724 0.044 Uiso 1 1 calc R U . . .
H22C H 0.3115 0.9675 0.5219 0.044 Uiso 1 1 calc R U . . .
C23 C 0.37400(15) 0.87921(13) 0.39383(10) 0.0201(4) Uani 1 1 d . . . . .
C24 C 0.4244(2) 1.0048(2) 0.14943(12) 0.0419(6) Uani 1 1 d . . . . .
H24A H 0.3899 1.0711 0.1494 0.063 Uiso 1 1 calc R U . . .
H24B H 0.4032 0.9690 0.1035 0.063 Uiso 1 1 calc R U . . .
H24C H 0.5056 1.0118 0.1513 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3724(2) 1.20695(19) 0.38158(14) 0.0434(6) Uani 1 1 d . . . . .
H25A H 0.3843 1.2593 0.3438 0.065 Uiso 1 1 calc R U . . .
H25B H 0.3760 1.2362 0.4321 0.065 Uiso 1 1 calc R U . . .
H25C H 0.2991 1.1765 0.3739 0.065 Uiso 1 1 calc R U . . .
C26 C 0.56030(17) 0.85291(17) 0.34394(12) 0.0330(5) Uani 1 1 d . . . . .
H26A H 0.5226 0.8338 0.2971 0.050 Uiso 1 1 calc R U . . .
H26B H 0.6192 0.8045 0.3552 0.050 Uiso 1 1 calc R U . . .
H26C H 0.5931 0.9195 0.3381 0.050 Uiso 1 1 calc R U . . .
C27 C 0.02180(15) 0.93783(14) 0.39076(10) 0.0211(4) Uani 1 1 d . . . . .
H27A H -0.0109 0.9641 0.3435 0.025 Uiso 1 1 calc R U . . .
H27B H -0.0307 0.8881 0.4118 0.025 Uiso 1 1 calc R U . . .
C28 C 0.03463(17) 1.02219(14) 0.44600(10) 0.0258(4) Uani 1 1 d . . . . .
C29 C -0.0714(2) 1.07089(18) 0.47152(15) 0.0439(6) Uani 1 1 d . . . . .
H29A H -0.0538 1.1266 0.5053 0.066 Uiso 1 1 calc R U . . .
H29B H -0.1173 1.0219 0.4983 0.066 Uiso 1 1 calc R U . . .
H29C H -0.1122 1.0960 0.4276 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10 1.442(2) . ?
O1 H1 0.8400 . ?
O2 C6 1.224(2) . ?
O3 C4 1.371(2) . ?
O3 C24 1.419(3) . ?
O4 C23 1.344(2) . ?
O4 C26 1.432(2) . ?
O5 C15 1.211(2) . ?
O6 C28 1.217(3) . ?
C1 C2 1.526(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.509(3) . ?
C2 C25 1.525(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.322(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.497(2) . ?
C5 C23 1.350(3) . ?
C5 C6 1.466(3) . ?
C6 C7 1.520(2) . ?
C7 C15 1.524(2) . ?
C7 C27 1.527(2) . ?
C7 C8 1.564(2) . ?
C8 C9 1.537(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C12 1.526(3) . ?
C9 C10 1.535(2) . ?
C9 H9 1.0000 . ?
C10 C11 1.522(3) . ?
C10 C14 1.540(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.533(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.549(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.529(3) . ?
C16 C23 1.516(2) . ?
C16 C22 1.545(3) . ?
C16 C17 1.560(3) . ?
C17 C18 1.491(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.334(3) . ?
C18 H18 0.9500 . ?
C19 C21 1.499(3) . ?
C19 C20 1.501(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.504(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.499(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C10 O1 H1 109.5 . . ?
C4 O3 C24 117.16(15) . . ?
C23 O4 C26 122.12(15) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C25 110.25(16) . . ?
C3 C2 C1 111.02(18) . . ?
C25 C2 C1 111.11(19) . . ?
C3 C2 H2 108.1 . . ?
C25 C2 H2 108.1 . . ?
C1 C2 H2 108.1 . . ?
C4 C3 C2 125.20(17) . . ?
C4 C3 H3 117.4 . . ?
C2 C3 H3 117.4 . . ?
C3 C4 O3 126.88(16) . . ?
C3 C4 C5 124.37(16) . . ?
O3 C4 C5 108.62(14) . . ?
C23 C5 C6 120.64(16) . . ?
C23 C5 C4 125.74(17) . . ?
C6 C5 C4 113.53(15) . . ?
O2 C6 C5 120.53(16) . . ?
O2 C6 C7 119.95(16) . . ?
C5 C6 C7 119.32(15) . . ?
C6 C7 C15 112.50(14) . . ?
C6 C7 C27 111.35(14) . . ?
C15 C7 C27 108.79(14) . . ?
C6 C7 C8 107.38(13) . . ?
C15 C7 C8 106.72(14) . . ?
C27 C7 C8 109.97(14) . . ?
C9 C8 C7 115.07(14) . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C12 C9 C10 102.76(14) . . ?
C12 C9 C8 116.19(16) . . ?
C10 C9 C8 114.03(15) . . ?
C12 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C8 C9 H9 107.8 . . ?
O1 C10 C11 109.83(15) . . ?
O1 C10 C9 105.82(14) . . ?
C11 C10 C9 114.04(15) . . ?
O1 C10 C14 110.30(15) . . ?
C11 C10 C14 113.62(16) . . ?
C9 C10 C14 102.79(15) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 C13 103.18(15) . . ?
C9 C12 H12A 111.1 . . ?
C13 C12 H12A 111.1 . . ?
C9 C12 H12B 111.1 . . ?
C13 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
C12 C13 C14 105.59(16) . . ?
C12 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.8 . . ?
C10 C14 C13 106.22(16) . . ?
C10 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C10 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
O5 C15 C7 120.00(16) . . ?
O5 C15 C16 118.49(16) . . ?
C7 C15 C16 121.49(15) . . ?
C23 C16 C15 113.51(14) . . ?
C23 C16 C22 108.01(15) . . ?
C15 C16 C22 107.56(15) . . ?
C23 C16 C17 110.67(15) . . ?
C15 C16 C17 107.92(15) . . ?
C22 C16 C17 109.05(15) . . ?
C18 C17 C16 113.37(15) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 128.80(19) . . ?
C19 C18 H18 115.6 . . ?
C17 C18 H18 115.6 . . ?
C18 C19 C21 121.4(2) . . ?
C18 C19 C20 124.3(2) . . ?
C21 C19 C20 114.23(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 C5 126.89(16) . . ?
O4 C23 C16 108.61(15) . . ?
C5 C23 C16 124.34(16) . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C25 H25A 109.5 . . ?
C2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C7 113.00(15) . . ?
C28 C27 H27A 109.0 . . ?
C7 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C7 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
O6 C28 C29 122.77(19) . . ?
O6 C28 C27 121.32(17) . . ?
C29 C28 C27 115.90(19) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C25 C2 C3 C4 -93.7(2) . . . . ?
C1 C2 C3 C4 142.7(2) . . . . ?
C2 C3 C4 O3 177.29(18) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C24 O3 C4 C3 -9.4(3) . . . . ?
C24 O3 C4 C5 166.65(18) . . . . ?
C3 C4 C5 C23 -75.6(3) . . . . ?
O3 C4 C5 C23 108.27(19) . . . . ?
C3 C4 C5 C6 100.8(2) . . . . ?
O3 C4 C5 C6 -75.30(18) . . . . ?
C23 C5 C6 O2 166.31(16) . . . . ?
C4 C5 C6 O2 -10.3(2) . . . . ?
C23 C5 C6 C7 -18.8(2) . . . . ?
C4 C5 C6 C7 164.59(14) . . . . ?
O2 C6 C7 C15 -152.74(15) . . . . ?
C5 C6 C7 C15 32.3(2) . . . . ?
O2 C6 C7 C27 -30.3(2) . . . . ?
C5 C6 C7 C27 154.75(15) . . . . ?
O2 C6 C7 C8 90.12(18) . . . . ?
C5 C6 C7 C8 -84.81(17) . . . . ?
C6 C7 C8 C9 -61.71(19) . . . . ?
C15 C7 C8 C9 177.44(15) . . . . ?
C27 C7 C8 C9 59.6(2) . . . . ?
C7 C8 C9 C12 106.20(18) . . . . ?
C7 C8 C9 C10 -134.53(16) . . . . ?
C12 C9 C10 O1 74.11(17) . . . . ?
C8 C9 C10 O1 -52.51(19) . . . . ?
C12 C9 C10 C11 -165.06(16) . . . . ?
C8 C9 C10 C11 68.3(2) . . . . ?
C12 C9 C10 C14 -41.62(18) . . . . ?
C8 C9 C10 C14 -168.24(15) . . . . ?
C10 C9 C12 C13 42.97(18) . . . . ?
C8 C9 C12 C13 168.20(16) . . . . ?
C9 C12 C13 C14 -27.38(19) . . . . ?
O1 C10 C14 C13 -88.04(18) . . . . ?
C11 C10 C14 C13 148.14(16) . . . . ?
C9 C10 C14 C13 24.41(19) . . . . ?
C12 C13 C14 C10 1.7(2) . . . . ?
C6 C7 C15 O5 158.41(16) . . . . ?
C27 C7 C15 O5 34.5(2) . . . . ?
C8 C7 C15 O5 -84.1(2) . . . . ?
C6 C7 C15 C16 -23.2(2) . . . . ?
C27 C7 C15 C16 -147.07(16) . . . . ?
C8 C7 C15 C16 94.32(19) . . . . ?
O5 C15 C16 C23 179.62(16) . . . . ?
C7 C15 C16 C23 1.2(2) . . . . ?
O5 C15 C16 C22 -61.0(2) . . . . ?
C7 C15 C16 C22 120.64(18) . . . . ?
O5 C15 C16 C17 56.6(2) . . . . ?
C7 C15 C16 C17 -121.83(17) . . . . ?
C23 C16 C17 C18 -55.3(2) . . . . ?
C15 C16 C17 C18 69.5(2) . . . . ?
C22 C16 C17 C18 -173.94(16) . . . . ?
C16 C17 C18 C19 -112.0(2) . . . . ?
C17 C18 C19 C21 177.32(18) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C26 O4 C23 C5 -26.0(3) . . . . ?
C26 O4 C23 C16 158.57(17) . . . . ?
C6 C5 C23 O4 178.35(16) . . . . ?
C4 C5 C23 O4 -5.5(3) . . . . ?
C6 C5 C23 C16 -6.9(3) . . . . ?
C4 C5 C23 C16 169.25(16) . . . . ?
C15 C16 C23 O4 -169.05(15) . . . . ?
C22 C16 C23 O4 71.78(18) . . . . ?
C17 C16 C23 O4 -47.53(19) . . . . ?
C15 C16 C23 C5 15.4(2) . . . . ?
C22 C16 C23 C5 -103.8(2) . . . . ?
C17 C16 C23 C5 136.93(17) . . . . ?
C6 C7 C27 C28 -63.96(18) . . . . ?
C15 C7 C27 C28 60.58(19) . . . . ?
C8 C7 C27 C28 177.13(14) . . . . ?
C7 C27 C28 O6 5.4(2) . . . . ?
C7 C27 C28 C29 -175.03(16) . . . . ?

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
C24 H24B O6 0.98 2.44 3.358(2) 154.8 4_574
C9 H9 O2 1.00 2.64 3.171(2) 112.9 .
O1 H1 O2 0.84 1.97 2.8109(18) 175.8 3_545
O1 H1 O2 0.84 1.97 2.8109(18) 175.8 3_545
C9 H9 O2 1.00 2.64 3.171(2) 112.9 .
C24 H24B O6 0.98 2.44 3.358(2) 154.8 4_574

_refine_diff_density_max         0.185
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_20180522_ZN1_26_12
_database_code_depnum_ccdc_archive 'CCDC 1873488'
loop_
_audit_author_name
_audit_author_address
ZhangNa
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2018-10-16 deposited with the CCDC.	2019-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H38 O6'
_chemical_formula_sum            'C26 H38 O6'
_chemical_formula_weight         446.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.66910(10)
_cell_length_b                   16.42350(10)
_cell_length_c                   15.94000(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.09
_cell_angle_gamma                90
_cell_volume                     2483.99(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    69602
_cell_measurement_theta_min      2.8220
_cell_measurement_theta_max      73.7300

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   0.4037
_exptl_transmission_factor_max   0.5856
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.674
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91248
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.825
_diffrn_reflns_theta_max         73.979
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9936
_reflns_number_gt                9800
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.992

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+1.0963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4596 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9936
_refine_ls_number_parameters     598
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.1578(2) 0.65171(11) 0.30966(12) 0.0232(4) Uani 1 1 d . . . . .
H1 H 1.235(4) 0.660(2) 0.296(2) 0.035 Uiso 1 1 d . U . . .
O2 O 0.63643(19) 0.54412(11) 0.22839(11) 0.0222(4) Uani 1 1 d . . . . .
O3 O 0.6914(2) 0.47338(12) 0.51766(12) 0.0314(4) Uani 1 1 d . . . . .
H11 H 0.7122 0.4934 0.5670 0.047 Uiso 1 1 calc R U . . .
O4 O 0.6728(2) 0.74644(12) 0.42908(13) 0.0299(4) Uani 1 1 d . . . . .
O5 O 0.7525(3) 0.57284(13) 0.62840(13) 0.0361(5) Uani 1 1 d . . . . .
O6 O 0.4329(2) 0.67925(11) 0.27835(13) 0.0278(4) Uani 1 1 d . . . . .
O7 O 0.8959(2) 0.59801(11) 0.94708(13) 0.0237(4) Uani 1 1 d . . . . .
H39 H 0.974(4) 0.592(2) 0.958(2) 0.036 Uiso 1 1 d . U . . .
O8 O 0.3411(2) 0.49008(11) 0.86163(11) 0.0243(4) Uani 1 1 d . . . . .
O9 O 0.2977(3) 0.75569(13) 0.74922(13) 0.0384(5) Uani 1 1 d . . . . .
H78 H 0.2838 0.7311 0.7021 0.058 Uiso 1 1 calc R U . . .
O10 O 0.42998(19) 0.70798(11) 1.04351(11) 0.0232(4) Uani 1 1 d . . . . .
O11 O 0.2744(2) 0.64637(14) 0.64808(13) 0.0390(5) Uani 1 1 d . . . . .
O12 O 0.19276(19) 0.57618(12) 0.99782(12) 0.0262(4) Uani 1 1 d . . . . .
C1 C 1.0921(3) 0.72870(15) 0.31825(16) 0.0211(5) Uani 1 1 d . . . . .
C2 C 0.9753(3) 0.71105(16) 0.36933(16) 0.0218(5) Uani 1 1 d . . . . .
H35 H 0.9133 0.7602 0.3660 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8833(3) 0.63787(15) 0.33401(16) 0.0198(5) Uani 1 1 d . . . . .
H28 H 0.9148 0.5900 0.3705 0.024 Uiso 1 1 calc R U . . .
H27 H 0.9002 0.6255 0.2760 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7214(3) 0.64862(15) 0.32850(15) 0.0199(5) Uani 1 1 d . . . . .
C5 C 0.6611(2) 0.56446(15) 0.30279(15) 0.0169(4) Uani 1 1 d . . . . .
C6 C 0.6399(3) 0.50198(15) 0.37056(16) 0.0210(5) Uani 1 1 d . . . . .
C7 C 0.7163(3) 0.42079(15) 0.35716(18) 0.0255(5) Uani 1 1 d . . . . .
H9 H 0.6730 0.3760 0.3847 0.031 Uiso 1 1 calc R U . . .
H10 H 0.7016 0.4090 0.2952 0.031 Uiso 1 1 calc R U . . .
C8 C 0.8742(3) 0.42255(16) 0.39344(17) 0.0278(6) Uani 1 1 d . . . . .
H8 H 0.9017 0.4163 0.4536 0.033 Uiso 1 1 calc R U . . .
C9 C 0.9761(3) 0.43169(15) 0.35065(16) 0.0228(5) Uani 1 1 d . . . . .
C10 C 0.9552(3) 0.44162(19) 0.25458(18) 0.0340(6) Uani 1 1 d . . . . .
H6 H 0.8546 0.4376 0.2295 0.051 Uiso 1 1 calc R U . . .
H2 H 1.0068 0.3987 0.2309 0.051 Uiso 1 1 calc R U . . .
H7 H 0.9908 0.4950 0.2411 0.051 Uiso 1 1 calc R U . . .
C11 C 1.1272(3) 0.4380(2) 0.3946(2) 0.0354(6) Uani 1 1 d . . . . .
H4 H 1.1616 0.4933 0.3877 0.053 Uiso 1 1 calc R U . . .
H3 H 1.1838 0.3989 0.3693 0.053 Uiso 1 1 calc R U . . .
H5 H 1.1351 0.4261 0.4556 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6856(3) 0.53076(17) 0.46138(16) 0.0237(5) Uani 1 1 d . . . . .
C13 C 0.7094(3) 0.61158(17) 0.48403(16) 0.0246(5) Uani 1 1 d . . . . .
C14 C 0.6962(3) 0.67525(16) 0.41690(17) 0.0223(5) Uani 1 1 d . . . . .
C15 C 0.7444(3) 0.63051(17) 0.57472(17) 0.0268(5) Uani 1 1 d . . . . .
C16 C 0.7723(3) 0.71459(18) 0.61157(18) 0.0294(6) Uani 1 1 d . . . . .
H15 H 0.7971 0.7516 0.5669 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8941(4) 0.7120(2) 0.68792(19) 0.0375(7) Uani 1 1 d . . . . .
H12 H 0.8668 0.6798 0.7339 0.056 Uiso 1 1 calc R U . . .
H14 H 0.9176 0.7676 0.7083 0.056 Uiso 1 1 calc R U . . .
H13 H 0.9765 0.6871 0.6707 0.056 Uiso 1 1 calc R U . . .
C18 C 0.6354(4) 0.7446(2) 0.6371(2) 0.0377(7) Uani 1 1 d . . . . .
H16 H 0.5591 0.7444 0.5868 0.057 Uiso 1 1 calc R U . . .
H17 H 0.6492 0.8001 0.6599 0.057 Uiso 1 1 calc R U . . .
H18 H 0.6108 0.7084 0.6809 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4797(3) 0.48497(18) 0.35811(18) 0.0281(6) Uani 1 1 d . . . . .
H20 H 0.4616 0.4481 0.4031 0.042 Uiso 1 1 calc R U . . .
H19 H 0.4469 0.4597 0.3021 0.042 Uiso 1 1 calc R U . . .
H21 H 0.4293 0.5363 0.3612 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6642(3) 0.71146(16) 0.26059(17) 0.0231(5) Uani 1 1 d . . . . .
H22 H 0.7179 0.7627 0.2736 0.028 Uiso 1 1 calc R U . . .
H26 H 0.6797 0.6917 0.2045 0.028 Uiso 1 1 calc R U . . .
C21 C 0.5097(3) 0.72923(15) 0.25420(16) 0.0220(5) Uani 1 1 d . . . . .
C22 C 0.4564(3) 0.80992(16) 0.21802(18) 0.0271(5) Uani 1 1 d . . . . .
H24 H 0.3565 0.8052 0.1915 0.041 Uiso 1 1 calc R U . . .
H25 H 0.5104 0.8270 0.1749 0.041 Uiso 1 1 calc R U . . .
H23 H 0.4674 0.8504 0.2640 0.041 Uiso 1 1 calc R U . . .
C23 C 1.0549(3) 0.7018(2) 0.46311(18) 0.0342(7) Uani 1 1 d . . . . .
H33 H 1.0021 0.7285 0.5028 0.041 Uiso 1 1 calc R U . . .
H34 H 1.0673 0.6435 0.4787 0.041 Uiso 1 1 calc R U . . .
C24 C 1.1994(3) 0.74317(19) 0.46734(18) 0.0315(6) Uani 1 1 d . . . . .
H32 H 1.2164 0.7843 0.5136 0.038 Uiso 1 1 calc R U . . .
H31 H 1.2762 0.7024 0.4779 0.038 Uiso 1 1 calc R U . . .
C25 C 1.1914(3) 0.78365(17) 0.37997(18) 0.0265(5) Uani 1 1 d . . . . .
H30 H 1.1530 0.8395 0.3799 0.032 Uiso 1 1 calc R U . . .
H29 H 1.2856 0.7861 0.3644 0.032 Uiso 1 1 calc R U . . .
C26 C 1.0384(3) 0.76586(19) 0.23085(19) 0.0329(6) Uani 1 1 d . . . . .
H36 H 1.1175 0.7742 0.2015 0.049 Uiso 1 1 calc R U . . .
H38 H 0.9934 0.8183 0.2376 0.049 Uiso 1 1 calc R U . . .
H37 H 0.9695 0.7291 0.1970 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8332(2) 0.52025(15) 0.95613(16) 0.0193(5) Uani 1 1 d . . . . .
C28 C 0.6769(2) 0.52847(14) 0.91331(15) 0.0166(4) Uani 1 1 d . . . . .
H72 H 0.6250 0.4796 0.9285 0.020 Uiso 1 1 calc R U . . .
C29 C 0.6089(2) 0.60508(14) 0.94309(15) 0.0166(4) Uani 1 1 d . . . . .
H47 H 0.6164 0.6497 0.9024 0.020 Uiso 1 1 calc R U . . .
H71 H 0.6642 0.6214 0.9994 0.020 Uiso 1 1 calc R U . . .
C30 C 0.4507(2) 0.59688(14) 0.95127(14) 0.0153(4) Uani 1 1 d . . . . .
C31 C 0.4081(2) 0.68316(14) 0.97056(15) 0.0170(4) Uani 1 1 d . . . . .
C32 C 0.3395(3) 0.74007(15) 0.89835(16) 0.0209(5) Uani 1 1 d . . . . .
C33 C 0.4215(3) 0.82230(15) 0.90638(17) 0.0228(5) Uani 1 1 d . . . . .
H52 H 0.3650 0.8630 0.8686 0.027 Uiso 1 1 calc R U . . .
H51 H 0.4321 0.8422 0.9659 0.027 Uiso 1 1 calc R U . . .
C34 C 0.5650(3) 0.81652(15) 0.88361(16) 0.0213(5) Uani 1 1 d . . . . .
H77 H 0.5672 0.8135 0.8244 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6902(3) 0.81516(14) 0.93703(16) 0.0211(5) Uani 1 1 d . . . . .
C36 C 0.7111(3) 0.81954(18) 1.03235(18) 0.0299(6) Uani 1 1 d . . . . .
H40 H 0.6192 0.8221 1.0495 0.045 Uiso 1 1 calc R U . . .
H53 H 0.7657 0.8684 1.0526 0.045 Uiso 1 1 calc R U . . .
H54 H 0.7621 0.7711 1.0574 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6785(3) 0.52555(16) 0.81669(16) 0.0240(5) Uani 1 1 d . . . . .
H46 H 0.5958 0.4951 0.7858 0.029 Uiso 1 1 calc R U . . .
H41 H 0.6760 0.5813 0.7929 0.029 Uiso 1 1 calc R U . . .
C38 C 0.8161(3) 0.48224(17) 0.80747(17) 0.0270(5) Uani 1 1 d . . . . .
H45 H 0.7958 0.4338 0.7702 0.032 Uiso 1 1 calc R U . . .
H44 H 0.8780 0.5195 0.7826 0.032 Uiso 1 1 calc R U . . .
C39 C 0.8865(3) 0.45713(16) 0.89858(17) 0.0245(5) Uani 1 1 d . . . . .
H42 H 0.9904 0.4591 0.9059 0.029 Uiso 1 1 calc R U . . .
H43 H 0.8578 0.4014 0.9117 0.029 Uiso 1 1 calc R U . . .
C40 C 0.3673(2) 0.56295(14) 0.86742(15) 0.0166(4) Uani 1 1 d . . . . .
C41 C 0.3319(3) 0.61958(15) 0.79495(15) 0.0206(5) Uani 1 1 d . . . . .
C42 C 0.3267(3) 0.70376(16) 0.81039(17) 0.0237(5) Uani 1 1 d . . . . .
C43 C 0.1868(3) 0.75604(16) 0.9109(2) 0.0302(6) Uani 1 1 d . . . . .
H48 H 0.1411 0.7952 0.8681 0.045 Uiso 1 1 calc R U . . .
H49 H 0.1890 0.7781 0.9683 0.045 Uiso 1 1 calc R U . . .
H50 H 0.1337 0.7048 0.9044 0.045 Uiso 1 1 calc R U . . .
C44 C 0.8243(3) 0.80675(17) 0.9033(2) 0.0311(6) Uani 1 1 d . . . . .
H55 H 0.8691 0.7546 0.9220 0.047 Uiso 1 1 calc R U . . .
H56 H 0.8884 0.8514 0.9253 0.047 Uiso 1 1 calc R U . . .
H57 H 0.8030 0.8088 0.8407 0.047 Uiso 1 1 calc R U . . .
C45 C 0.3024(3) 0.59340(17) 0.70742(17) 0.0258(5) Uani 1 1 d . . . . .
C46 C 0.3007(3) 0.50629(18) 0.67838(17) 0.0288(6) Uani 1 1 d . . . . .
H62 H 0.3560 0.4727 0.7255 0.035 Uiso 1 1 calc R U . . .
C47 C 0.1476(4) 0.4769(2) 0.6611(2) 0.0416(7) Uani 1 1 d . . . . .
H60 H 0.1090 0.4820 0.7133 0.062 Uiso 1 1 calc R U . . .
H61 H 0.1440 0.4198 0.6430 0.062 Uiso 1 1 calc R U . . .
H59 H 0.0919 0.5101 0.6157 0.062 Uiso 1 1 calc R U . . .
C48 C 0.3671(4) 0.4977(3) 0.5993(2) 0.0493(9) Uani 1 1 d . . . . .
H65 H 0.3126 0.5295 0.5522 0.074 Uiso 1 1 calc R U . . .
H64 H 0.3670 0.4402 0.5827 0.074 Uiso 1 1 calc R U . . .
H63 H 0.4643 0.5179 0.6122 0.074 Uiso 1 1 calc R U . . .
C49 C 0.4361(2) 0.54240(14) 1.02689(15) 0.0175(4) Uani 1 1 d . . . . .
H67 H 0.4523 0.4850 1.0124 0.021 Uiso 1 1 calc R U . . .
H66 H 0.5089 0.5576 1.0770 0.021 Uiso 1 1 calc R U . . .
C50 C 0.2920(2) 0.54996(14) 1.04983(15) 0.0181(5) Uani 1 1 d . . . . .
C51 C 0.2791(3) 0.52528(16) 1.13820(16) 0.0237(5) Uani 1 1 d . . . . .
H68 H 0.1801 0.5285 1.1439 0.036 Uiso 1 1 calc R U . . .
H70 H 0.3358 0.5618 1.1797 0.036 Uiso 1 1 calc R U . . .
H69 H 0.3128 0.4693 1.1489 0.036 Uiso 1 1 calc R U . . .
C52 C 0.8559(3) 0.49594(17) 1.04935(17) 0.0258(5) Uani 1 1 d . . . . .
H74 H 0.9567 0.4876 1.0713 0.039 Uiso 1 1 calc R U . . .
H75 H 0.8048 0.4453 1.0550 0.039 Uiso 1 1 calc R U . . .
H73 H 0.8209 0.5392 1.0822 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.433(3) . ?
O1 H1 0.82(4) . ?
O2 C5 1.211(3) . ?
O3 C12 1.295(3) . ?
O3 H11 0.8400 . ?
O4 C14 1.214(3) . ?
O5 C15 1.269(3) . ?
O6 C21 1.218(3) . ?
O7 C27 1.433(3) . ?
O7 H39 0.75(4) . ?
O8 C40 1.223(3) . ?
O9 C42 1.285(3) . ?
O9 H78 0.8400 . ?
O10 C31 1.212(3) . ?
O11 C45 1.275(3) . ?
O12 C50 1.220(3) . ?
C1 C26 1.518(4) . ?
C1 C25 1.530(4) . ?
C1 C2 1.542(3) . ?
C2 C3 1.536(3) . ?
C2 C23 1.552(4) . ?
C2 H35 1.0000 . ?
C3 C4 1.561(3) . ?
C3 H28 0.9900 . ?
C3 H27 0.9900 . ?
C4 C20 1.521(4) . ?
C4 C5 1.525(3) . ?
C4 C14 1.539(3) . ?
C5 C6 1.532(3) . ?
C6 C12 1.506(3) . ?
C6 C19 1.548(3) . ?
C6 C7 1.559(4) . ?
C7 C8 1.525(4) . ?
C7 H9 0.9900 . ?
C7 H10 0.9900 . ?
C8 C9 1.310(4) . ?
C8 H8 0.9500 . ?
C9 C11 1.498(4) . ?
C9 C10 1.514(4) . ?
C10 H6 0.9800 . ?
C10 H2 0.9800 . ?
C10 H7 0.9800 . ?
C11 H4 0.9800 . ?
C11 H3 0.9800 . ?
C11 H5 0.9800 . ?
C12 C13 1.383(4) . ?
C13 C15 1.453(4) . ?
C13 C14 1.484(4) . ?
C15 C16 1.504(4) . ?
C16 C17 1.523(4) . ?
C16 C18 1.538(4) . ?
C16 H15 1.0000 . ?
C17 H12 0.9800 . ?
C17 H14 0.9800 . ?
C17 H13 0.9800 . ?
C18 H16 0.9800 . ?
C18 H17 0.9800 . ?
C18 H18 0.9800 . ?
C19 H20 0.9800 . ?
C19 H19 0.9800 . ?
C19 H21 0.9800 . ?
C20 C21 1.506(3) . ?
C20 H22 0.9900 . ?
C20 H26 0.9900 . ?
C21 C22 1.497(4) . ?
C22 H24 0.9800 . ?
C22 H25 0.9800 . ?
C22 H23 0.9800 . ?
C23 C24 1.543(4) . ?
C23 H33 0.9900 . ?
C23 H34 0.9900 . ?
C24 C25 1.532(4) . ?
C24 H32 0.9900 . ?
C24 H31 0.9900 . ?
C25 H30 0.9900 . ?
C25 H29 0.9900 . ?
C26 H36 0.9800 . ?
C26 H38 0.9800 . ?
C26 H37 0.9800 . ?
C27 C52 1.513(3) . ?
C27 C39 1.537(3) . ?
C27 C28 1.540(3) . ?
C28 C29 1.536(3) . ?
C28 C37 1.544(3) . ?
C28 H72 1.0000 . ?
C29 C30 1.566(3) . ?
C29 H47 0.9900 . ?
C29 H71 0.9900 . ?
C30 C31 1.523(3) . ?
C30 C40 1.527(3) . ?
C30 C49 1.529(3) . ?
C31 C32 1.531(3) . ?
C32 C42 1.507(4) . ?
C32 C43 1.550(3) . ?
C32 C33 1.559(3) . ?
C33 C34 1.504(3) . ?
C33 H52 0.9900 . ?
C33 H51 0.9900 . ?
C34 C35 1.339(4) . ?
C34 H77 0.9500 . ?
C35 C36 1.496(4) . ?
C35 C44 1.503(4) . ?
C36 H40 0.9800 . ?
C36 H53 0.9800 . ?
C36 H54 0.9800 . ?
C37 C38 1.541(3) . ?
C37 H46 0.9900 . ?
C37 H41 0.9900 . ?
C38 C39 1.537(4) . ?
C38 H45 0.9900 . ?
C38 H44 0.9900 . ?
C39 H42 0.9900 . ?
C39 H43 0.9900 . ?
C40 C41 1.471(3) . ?
C41 C42 1.407(4) . ?
C41 C45 1.435(4) . ?
C43 H48 0.9800 . ?
C43 H49 0.9800 . ?
C43 H50 0.9800 . ?
C44 H55 0.9800 . ?
C44 H56 0.9800 . ?
C44 H57 0.9800 . ?
C45 C46 1.503(4) . ?
C46 C48 1.527(4) . ?
C46 C47 1.531(4) . ?
C46 H62 1.0000 . ?
C47 H60 0.9800 . ?
C47 H61 0.9800 . ?
C47 H59 0.9800 . ?
C48 H65 0.9800 . ?
C48 H64 0.9800 . ?
C48 H63 0.9800 . ?
C49 C50 1.512(3) . ?
C49 H67 0.9900 . ?
C49 H66 0.9900 . ?
C50 C51 1.494(3) . ?
C51 H68 0.9800 . ?
C51 H70 0.9800 . ?
C51 H69 0.9800 . ?
C52 H74 0.9800 . ?
C52 H75 0.9800 . ?
C52 H73 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
C1 O1 H1 108(3) . . ?
C12 O3 H11 109.5 . . ?
C27 O7 H39 107(3) . . ?
C42 O9 H78 109.5 . . ?
O1 C1 C26 110.3(2) . . ?
O1 C1 C25 110.3(2) . . ?
C26 C1 C25 114.5(2) . . ?
O1 C1 C2 105.53(19) . . ?
C26 C1 C2 113.8(2) . . ?
C25 C1 C2 101.8(2) . . ?
C3 C2 C1 112.6(2) . . ?
C3 C2 C23 114.9(2) . . ?
C1 C2 C23 104.4(2) . . ?
C3 C2 H35 108.2 . . ?
C1 C2 H35 108.2 . . ?
C23 C2 H35 108.2 . . ?
C2 C3 C4 115.8(2) . . ?
C2 C3 H28 108.3 . . ?
C4 C3 H28 108.3 . . ?
C2 C3 H27 108.3 . . ?
C4 C3 H27 108.3 . . ?
H28 C3 H27 107.4 . . ?
C20 C4 C5 110.8(2) . . ?
C20 C4 C14 111.0(2) . . ?
C5 C4 C14 112.6(2) . . ?
C20 C4 C3 109.9(2) . . ?
C5 C4 C3 103.89(19) . . ?
C14 C4 C3 108.31(19) . . ?
O2 C5 C4 120.4(2) . . ?
O2 C5 C6 118.6(2) . . ?
C4 C5 C6 120.9(2) . . ?
C12 C6 C5 114.4(2) . . ?
C12 C6 C19 106.4(2) . . ?
C5 C6 C19 107.3(2) . . ?
C12 C6 C7 109.9(2) . . ?
C5 C6 C7 110.2(2) . . ?
C19 C6 C7 108.5(2) . . ?
C8 C7 C6 113.5(2) . . ?
C8 C7 H9 108.9 . . ?
C6 C7 H9 108.9 . . ?
C8 C7 H10 108.9 . . ?
C6 C7 H10 108.9 . . ?
H9 C7 H10 107.7 . . ?
C9 C8 C7 127.1(3) . . ?
C9 C8 H8 116.5 . . ?
C7 C8 H8 116.5 . . ?
C8 C9 C11 121.9(3) . . ?
C8 C9 C10 124.9(3) . . ?
C11 C9 C10 113.2(2) . . ?
C9 C10 H6 109.5 . . ?
C9 C10 H2 109.5 . . ?
H6 C10 H2 109.5 . . ?
C9 C10 H7 109.5 . . ?
H6 C10 H7 109.5 . . ?
H2 C10 H7 109.5 . . ?
C9 C11 H4 109.5 . . ?
C9 C11 H3 109.5 . . ?
H4 C11 H3 109.5 . . ?
C9 C11 H5 109.5 . . ?
H4 C11 H5 109.5 . . ?
H3 C11 H5 109.5 . . ?
O3 C12 C13 122.3(2) . . ?
O3 C12 C6 113.8(2) . . ?
C13 C12 C6 123.7(2) . . ?
C12 C13 C15 117.4(2) . . ?
C12 C13 C14 120.1(2) . . ?
C15 C13 C14 122.5(2) . . ?
O4 C14 C13 123.8(2) . . ?
O4 C14 C4 119.2(2) . . ?
C13 C14 C4 117.0(2) . . ?
O5 C15 C13 118.9(2) . . ?
O5 C15 C16 116.0(2) . . ?
C13 C15 C16 125.1(2) . . ?
C15 C16 C17 109.9(3) . . ?
C15 C16 C18 107.4(2) . . ?
C17 C16 C18 111.7(2) . . ?
C15 C16 H15 109.3 . . ?
C17 C16 H15 109.3 . . ?
C18 C16 H15 109.3 . . ?
C16 C17 H12 109.5 . . ?
C16 C17 H14 109.5 . . ?
H12 C17 H14 109.5 . . ?
C16 C17 H13 109.5 . . ?
H12 C17 H13 109.5 . . ?
H14 C17 H13 109.5 . . ?
C16 C18 H16 109.5 . . ?
C16 C18 H17 109.5 . . ?
H16 C18 H17 109.5 . . ?
C16 C18 H18 109.5 . . ?
H16 C18 H18 109.5 . . ?
H17 C18 H18 109.5 . . ?
C6 C19 H20 109.5 . . ?
C6 C19 H19 109.5 . . ?
H20 C19 H19 109.5 . . ?
C6 C19 H21 109.5 . . ?
H20 C19 H21 109.5 . . ?
H19 C19 H21 109.5 . . ?
C21 C20 C4 113.6(2) . . ?
C21 C20 H22 108.9 . . ?
C4 C20 H22 108.9 . . ?
C21 C20 H26 108.9 . . ?
C4 C20 H26 108.9 . . ?
H22 C20 H26 107.7 . . ?
O6 C21 C22 122.2(2) . . ?
O6 C21 C20 120.3(2) . . ?
C22 C21 C20 117.4(2) . . ?
C21 C22 H24 109.5 . . ?
C21 C22 H25 109.5 . . ?
H24 C22 H25 109.5 . . ?
C21 C22 H23 109.5 . . ?
H24 C22 H23 109.5 . . ?
H25 C22 H23 109.5 . . ?
C24 C23 C2 106.0(2) . . ?
C24 C23 H33 110.5 . . ?
C2 C23 H33 110.5 . . ?
C24 C23 H34 110.5 . . ?
C2 C23 H34 110.5 . . ?
H33 C23 H34 108.7 . . ?
C25 C24 C23 105.3(2) . . ?
C25 C24 H32 110.7 . . ?
C23 C24 H32 110.7 . . ?
C25 C24 H31 110.7 . . ?
C23 C24 H31 110.7 . . ?
H32 C24 H31 108.8 . . ?
C1 C25 C24 104.1(2) . . ?
C1 C25 H30 110.9 . . ?
C24 C25 H30 110.9 . . ?
C1 C25 H29 110.9 . . ?
C24 C25 H29 110.9 . . ?
H30 C25 H29 108.9 . . ?
C1 C26 H36 109.5 . . ?
C1 C26 H38 109.5 . . ?
H36 C26 H38 109.5 . . ?
C1 C26 H37 109.5 . . ?
H36 C26 H37 109.5 . . ?
H38 C26 H37 109.5 . . ?
O7 C27 C52 110.5(2) . . ?
O7 C27 C39 110.13(19) . . ?
C52 C27 C39 114.0(2) . . ?
O7 C27 C28 105.98(19) . . ?
C52 C27 C28 113.8(2) . . ?
C39 C27 C28 102.0(2) . . ?
C29 C28 C27 112.12(19) . . ?
C29 C28 C37 114.9(2) . . ?
C27 C28 C37 104.00(19) . . ?
C29 C28 H72 108.5 . . ?
C27 C28 H72 108.5 . . ?
C37 C28 H72 108.5 . . ?
C28 C29 C30 115.99(19) . . ?
C28 C29 H47 108.3 . . ?
C30 C29 H47 108.3 . . ?
C28 C29 H71 108.3 . . ?
C30 C29 H71 108.3 . . ?
H47 C29 H71 107.4 . . ?
C31 C30 C40 113.48(19) . . ?
C31 C30 C49 108.39(18) . . ?
C40 C30 C49 111.30(19) . . ?
C31 C30 C29 104.07(18) . . ?
C40 C30 C29 108.54(18) . . ?
C49 C30 C29 110.83(18) . . ?
O10 C31 C30 120.2(2) . . ?
O10 C31 C32 119.1(2) . . ?
C30 C31 C32 120.7(2) . . ?
C42 C32 C31 113.8(2) . . ?
C42 C32 C43 106.1(2) . . ?
C31 C32 C43 106.9(2) . . ?
C42 C32 C33 111.6(2) . . ?
C31 C32 C33 109.1(2) . . ?
C43 C32 C33 109.0(2) . . ?
C34 C33 C32 113.8(2) . . ?
C34 C33 H52 108.8 . . ?
C32 C33 H52 108.8 . . ?
C34 C33 H51 108.8 . . ?
C32 C33 H51 108.8 . . ?
H52 C33 H51 107.7 . . ?
C35 C34 C33 127.6(2) . . ?
C35 C34 H77 116.2 . . ?
C33 C34 H77 116.2 . . ?
C34 C35 C36 125.0(2) . . ?
C34 C35 C44 120.7(2) . . ?
C36 C35 C44 114.2(2) . . ?
C35 C36 H40 109.5 . . ?
C35 C36 H53 109.5 . . ?
H40 C36 H53 109.5 . . ?
C35 C36 H54 109.5 . . ?
H40 C36 H54 109.5 . . ?
H53 C36 H54 109.5 . . ?
C38 C37 C28 106.5(2) . . ?
C38 C37 H46 110.4 . . ?
C28 C37 H46 110.4 . . ?
C38 C37 H41 110.4 . . ?
C28 C37 H41 110.4 . . ?
H46 C37 H41 108.6 . . ?
C39 C38 C37 105.5(2) . . ?
C39 C38 H45 110.6 . . ?
C37 C38 H45 110.6 . . ?
C39 C38 H44 110.6 . . ?
C37 C38 H44 110.6 . . ?
H45 C38 H44 108.8 . . ?
C38 C39 C27 104.2(2) . . ?
C38 C39 H42 110.9 . . ?
C27 C39 H42 110.9 . . ?
C38 C39 H43 110.9 . . ?
C27 C39 H43 110.9 . . ?
H42 C39 H43 108.9 . . ?
O8 C40 C41 123.1(2) . . ?
O8 C40 C30 119.3(2) . . ?
C41 C40 C30 117.4(2) . . ?
C42 C41 C45 117.2(2) . . ?
C42 C41 C40 119.6(2) . . ?
C45 C41 C40 123.1(2) . . ?
O9 C42 C41 122.0(2) . . ?
O9 C42 C32 114.2(2) . . ?
C41 C42 C32 123.5(2) . . ?
C32 C43 H48 109.5 . . ?
C32 C43 H49 109.5 . . ?
H48 C43 H49 109.5 . . ?
C32 C43 H50 109.5 . . ?
H48 C43 H50 109.5 . . ?
H49 C43 H50 109.5 . . ?
C35 C44 H55 109.5 . . ?
C35 C44 H56 109.5 . . ?
H55 C44 H56 109.5 . . ?
C35 C44 H57 109.5 . . ?
H55 C44 H57 109.5 . . ?
H56 C44 H57 109.5 . . ?
O11 C45 C41 119.4(3) . . ?
O11 C45 C46 115.6(2) . . ?
C41 C45 C46 125.0(2) . . ?
C45 C46 C48 111.1(3) . . ?
C45 C46 C47 108.0(2) . . ?
C48 C46 C47 111.6(3) . . ?
C45 C46 H62 108.7 . . ?
C48 C46 H62 108.7 . . ?
C47 C46 H62 108.7 . . ?
C46 C47 H60 109.5 . . ?
C46 C47 H61 109.5 . . ?
H60 C47 H61 109.5 . . ?
C46 C47 H59 109.5 . . ?
H60 C47 H59 109.5 . . ?
H61 C47 H59 109.5 . . ?
C46 C48 H65 109.5 . . ?
C46 C48 H64 109.5 . . ?
H65 C48 H64 109.5 . . ?
C46 C48 H63 109.5 . . ?
H65 C48 H63 109.5 . . ?
H64 C48 H63 109.5 . . ?
C50 C49 C30 111.82(19) . . ?
C50 C49 H67 109.3 . . ?
C30 C49 H67 109.3 . . ?
C50 C49 H66 109.3 . . ?
C30 C49 H66 109.3 . . ?
H67 C49 H66 107.9 . . ?
O12 C50 C51 122.6(2) . . ?
O12 C50 C49 120.4(2) . . ?
C51 C50 C49 117.0(2) . . ?
C50 C51 H68 109.5 . . ?
C50 C51 H70 109.5 . . ?
H68 C51 H70 109.5 . . ?
C50 C51 H69 109.5 . . ?
H68 C51 H69 109.5 . . ?
H70 C51 H69 109.5 . . ?
C27 C52 H74 109.5 . . ?
C27 C52 H75 109.5 . . ?
H74 C52 H75 109.5 . . ?
C27 C52 H73 109.5 . . ?
H74 C52 H73 109.5 . . ?
H75 C52 H73 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
O1 C1 C2 C3 -48.2(3) . . . . ?
C26 C1 C2 C3 72.8(3) . . . . ?
C25 C1 C2 C3 -163.5(2) . . . . ?
O1 C1 C2 C23 77.1(2) . . . . ?
C26 C1 C2 C23 -161.8(2) . . . . ?
C25 C1 C2 C23 -38.1(3) . . . . ?
C1 C2 C3 C4 -137.3(2) . . . . ?
C23 C2 C3 C4 103.3(3) . . . . ?
C2 C3 C4 C20 68.3(3) . . . . ?
C2 C3 C4 C5 -173.0(2) . . . . ?
C2 C3 C4 C14 -53.2(3) . . . . ?
C20 C4 C5 O2 34.2(3) . . . . ?
C14 C4 C5 O2 159.3(2) . . . . ?
C3 C4 C5 O2 -83.7(3) . . . . ?
C20 C4 C5 C6 -149.9(2) . . . . ?
C14 C4 C5 C6 -24.9(3) . . . . ?
C3 C4 C5 C6 92.1(2) . . . . ?
O2 C5 C6 C12 174.8(2) . . . . ?
C4 C5 C6 C12 -1.1(3) . . . . ?
O2 C5 C6 C19 -67.5(3) . . . . ?
C4 C5 C6 C19 116.6(2) . . . . ?
O2 C5 C6 C7 50.4(3) . . . . ?
C4 C5 C6 C7 -125.5(2) . . . . ?
C12 C6 C7 C8 -46.5(3) . . . . ?
C5 C6 C7 C8 80.5(3) . . . . ?
C19 C6 C7 C8 -162.4(2) . . . . ?
C6 C7 C8 C9 -102.4(3) . . . . ?
C7 C8 C9 C11 175.7(3) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C5 C6 C12 O3 -168.2(2) . . . . ?
C19 C6 C12 O3 73.6(3) . . . . ?
C7 C6 C12 O3 -43.6(3) . . . . ?
C5 C6 C12 C13 16.5(4) . . . . ?
C19 C6 C12 C13 -101.7(3) . . . . ?
C7 C6 C12 C13 141.0(3) . . . . ?
O3 C12 C13 C15 1.2(4) . . . . ?
C6 C12 C13 C15 176.1(2) . . . . ?
O3 C12 C13 C14 -177.7(2) . . . . ?
C6 C12 C13 C14 -2.8(4) . . . . ?
C12 C13 C14 O4 156.8(3) . . . . ?
C15 C13 C14 O4 -22.1(4) . . . . ?
C12 C13 C14 C4 -26.3(3) . . . . ?
C15 C13 C14 C4 154.8(2) . . . . ?
C20 C4 C14 O4 -19.4(3) . . . . ?
C5 C4 C14 O4 -144.4(2) . . . . ?
C3 C4 C14 O4 101.3(3) . . . . ?
C20 C4 C14 C13 163.5(2) . . . . ?
C5 C4 C14 C13 38.6(3) . . . . ?
C3 C4 C14 C13 -75.7(3) . . . . ?
C12 C13 C15 O5 0.5(4) . . . . ?
C14 C13 C15 O5 179.4(2) . . . . ?
C12 C13 C15 C16 -179.4(3) . . . . ?
C14 C13 C15 C16 -0.5(4) . . . . ?
O5 C15 C16 C17 40.1(3) . . . . ?
C13 C15 C16 C17 -140.0(3) . . . . ?
O5 C15 C16 C18 -81.6(3) . . . . ?
C13 C15 C16 C18 98.3(3) . . . . ?
C5 C4 C20 C21 68.9(3) . . . . ?
C14 C4 C20 C21 -57.0(3) . . . . ?
C3 C4 C20 C21 -176.8(2) . . . . ?
C4 C20 C21 O6 -23.8(3) . . . . ?
C4 C20 C21 C22 155.8(2) . . . . ?
C3 C2 C23 C24 143.4(2) . . . . ?
C1 C2 C23 C24 19.5(3) . . . . ?
C2 C23 C24 C25 6.7(3) . . . . ?
O1 C1 C25 C24 -68.9(3) . . . . ?
C26 C1 C25 C24 165.9(2) . . . . ?
C2 C1 C25 C24 42.7(3) . . . . ?
C23 C24 C25 C1 -30.8(3) . . . . ?
O7 C27 C28 C29 -48.7(2) . . . . ?
C52 C27 C28 C29 72.9(3) . . . . ?
C39 C27 C28 C29 -163.93(19) . . . . ?
O7 C27 C28 C37 76.0(2) . . . . ?
C52 C27 C28 C37 -162.4(2) . . . . ?
C39 C27 C28 C37 -39.2(2) . . . . ?
C27 C28 C29 C30 -144.96(19) . . . . ?
C37 C28 C29 C30 96.6(2) . . . . ?
C28 C29 C30 C31 -173.26(19) . . . . ?
C28 C29 C30 C40 -52.1(3) . . . . ?
C28 C29 C30 C49 70.4(2) . . . . ?
C40 C30 C31 O10 156.6(2) . . . . ?
C49 C30 C31 O10 32.4(3) . . . . ?
C29 C30 C31 O10 -85.6(2) . . . . ?
C40 C30 C31 C32 -24.4(3) . . . . ?
C49 C30 C31 C32 -148.6(2) . . . . ?
C29 C30 C31 C32 93.4(2) . . . . ?
O10 C31 C32 C42 176.2(2) . . . . ?
C30 C31 C32 C42 -2.8(3) . . . . ?
O10 C31 C32 C43 -66.9(3) . . . . ?
C30 C31 C32 C43 114.1(2) . . . . ?
O10 C31 C32 C33 50.8(3) . . . . ?
C30 C31 C32 C33 -128.2(2) . . . . ?
C42 C32 C33 C34 -55.3(3) . . . . ?
C31 C32 C33 C34 71.4(3) . . . . ?
C43 C32 C33 C34 -172.2(2) . . . . ?
C32 C33 C34 C35 -103.9(3) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C33 C34 C35 C44 178.3(2) . . . . ?
C29 C28 C37 C38 145.5(2) . . . . ?
C27 C28 C37 C38 22.6(3) . . . . ?
C28 C37 C38 C39 3.0(3) . . . . ?
C37 C38 C39 C27 -27.5(3) . . . . ?
O7 C27 C39 C38 -70.8(3) . . . . ?
C52 C27 C39 C38 164.4(2) . . . . ?
C28 C27 C39 C38 41.4(2) . . . . ?
C31 C30 C40 O8 -147.0(2) . . . . ?
C49 C30 C40 O8 -24.4(3) . . . . ?
C29 C30 C40 O8 97.9(2) . . . . ?
C31 C30 C40 C41 37.7(3) . . . . ?
C49 C30 C40 C41 160.3(2) . . . . ?
C29 C30 C40 C41 -77.5(2) . . . . ?
O8 C40 C41 C42 161.6(2) . . . . ?
C30 C40 C41 C42 -23.2(3) . . . . ?
O8 C40 C41 C45 -18.8(4) . . . . ?
C30 C40 C41 C45 156.4(2) . . . . ?
C45 C41 C42 O9 -0.4(4) . . . . ?
C40 C41 C42 O9 179.3(2) . . . . ?
C45 C41 C42 C32 173.2(2) . . . . ?
C40 C41 C42 C32 -7.2(4) . . . . ?
C31 C32 C42 O9 -166.0(2) . . . . ?
C43 C32 C42 O9 76.7(3) . . . . ?
C33 C32 C42 O9 -41.9(3) . . . . ?
C31 C32 C42 C41 20.0(3) . . . . ?
C43 C32 C42 C41 -97.3(3) . . . . ?
C33 C32 C42 C41 144.1(2) . . . . ?
C42 C41 C45 O11 0.5(4) . . . . ?
C40 C41 C45 O11 -179.1(2) . . . . ?
C42 C41 C45 C46 -179.0(3) . . . . ?
C40 C41 C45 C46 1.4(4) . . . . ?
O11 C45 C46 C48 40.2(4) . . . . ?
C41 C45 C46 C48 -140.2(3) . . . . ?
O11 C45 C46 C47 -82.4(3) . . . . ?
C41 C45 C46 C47 97.1(3) . . . . ?
C31 C30 C49 C50 52.2(3) . . . . ?
C40 C30 C49 C50 -73.3(2) . . . . ?
C29 C30 C49 C50 165.82(19) . . . . ?
C30 C49 C50 O12 20.5(3) . . . . ?
C30 C49 C50 C51 -158.6(2) . . . . ?

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
C51 H70 O6 0.98 2.55 3.510(3) 166.3 1_556
C49 H66 O2 0.99 2.50 3.417(3) 154.1 1_556
C46 H62 O8 1.00 2.22 2.884(3) 122.5 .
C16 H15 O4 1.00 2.29 2.930(3) 120.4 .
O9 H78 O11 0.84 1.63 2.394(3) 149.9 .
O7 H39 O12 0.75(4) 2.11(4) 2.851(3) 177(4) 1_655
O3 H11 O5 0.84 1.63 2.394(3) 149.4 .
O1 H1 O6 0.82(4) 2.02(4) 2.835(3) 173(4) 1_655
C51 H70 O6 0.98 2.55 3.510(3) 166.3 1_556
C49 H66 O2 0.99 2.50 3.417(3) 154.1 1_556
C46 H62 O8 1.00 2.22 2.884(3) 122.5 .
C16 H15 O4 1.00 2.29 2.930(3) 120.4 .
O9 H78 O11 0.84 1.63 2.394(3) 149.9 .
O7 H39 O12 0.75(4) 2.11(4) 2.851(3) 177(4) 1_655
O3 H11 O5 0.84 1.63 2.394(3) 149.4 .
O1 H1 O6 0.82(4) 2.02(4) 2.835(3) 173(4) 1_655
C51 H70 O6 0.98 2.55 3.510(3) 166.3 1_556
C49 H66 O2 0.99 2.50 3.417(3) 154.1 1_556
C46 H62 O8 1.00 2.22 2.884(3) 122.5 .
C16 H15 O4 1.00 2.29 2.930(3) 120.4 .
O9 H78 O11 0.84 1.63 2.394(3) 149.9 .
O7 H39 O12 0.75(4) 2.11(4) 2.851(3) 177(4) 1_655
O3 H11 O5 0.84 1.63 2.394(3) 149.4 .
O1 H1 O6 0.82(4) 2.02(4) 2.835(3) 173(4) 1_655
C51 H70 O6 0.98 2.55 3.510(3) 166.3 1_556
C49 H66 O2 0.99 2.50 3.417(3) 154.1 1_556
C46 H62 O8 1.00 2.22 2.884(3) 122.5 .
C16 H15 O4 1.00 2.29 2.930(3) 120.4 .
O7 H39 O12 0.75(4) 2.11(4) 2.851(3) 177(4) 1_655
O3 H11 O5 0.84 1.63 2.394(3) 149.4 .
O1 H1 O6 0.82(4) 2.02(4) 2.835(3) 173(4) 1_655
C51 H70 O6 0.98 2.55 3.510(3) 166.3 1_556
C49 H66 O2 0.99 2.50 3.417(3) 154.1 1_556
C46 H62 O8 1.00 2.22 2.884(3) 122.5 .
C16 H15 O4 1.00 2.29 2.930(3) 120.4 .
O7 H39 O12 0.75(4) 2.11(4) 2.851(3) 177(4) 1_655
O1 H1 O6 0.82(4) 2.02(4) 2.835(3) 173(4) 1_655
O1 H1 O6 0.82(4) 2.02(4) 2.835(3) 173(4) 1_655
O7 H39 O12 0.75(4) 2.11(4) 2.851(3) 177(4) 1_655
C16 H15 O4 1.00 2.29 2.930(3) 120.4 .
C46 H62 O8 1.00 2.22 2.884(3) 122.5 .
C49 H66 O2 0.99 2.50 3.417(3) 154.1 1_556
C51 H70 O6 0.98 2.55 3.510(3) 166.3 1_556
O1 H1 O6 0.82(4) 2.02(4) 2.835(3) 173(4) 1_655
O7 H39 O12 0.75(4) 2.11(4) 2.851(3) 177(4) 1_655
C16 H15 O4 1.00 2.29 2.930(3) 120.4 .
C46 H62 O8 1.00 2.22 2.884(3) 122.5 .
C49 H66 O2 0.99 2.50 3.417(3) 154.1 1_556
C51 H70 O6 0.98 2.55 3.510(3) 166.3 1_556
O1 H1 O6 0.82(4) 2.02(4) 2.835(3) 173(4) 1_655
O3 H11 O5 0.84 1.63 2.394(3) 149.4 .
O7 H39 O12 0.75(4) 2.11(4) 2.851(3) 177(4) 1_655
C16 H15 O4 1.00 2.29 2.930(3) 120.4 .
C46 H62 O8 1.00 2.22 2.884(3) 122.5 .
C49 H66 O2 0.99 2.50 3.417(3) 154.1 1_556
C51 H70 O6 0.98 2.55 3.510(3) 166.3 1_556
O1 H1 O6 0.82(4) 2.02(4) 2.835(3) 173(4) 1_655
O3 H11 O5 0.84 1.63 2.394(3) 149.4 .
O7 H39 O12 0.75(4) 2.11(4) 2.851(3) 177(4) 1_655
C16 H15 O4 1.00 2.29 2.930(3) 120.4 .
C46 H62 O8 1.00 2.22 2.884(3) 122.5 .
C49 H66 O2 0.99 2.50 3.417(3) 154.1 1_556
C51 H70 O6 0.98 2.55 3.510(3) 166.3 1_556
O1 H1 O6 0.82(4) 2.02(4) 2.835(3) 173(4) 1_655
O3 H11 O5 0.84 1.63 2.394(3) 149.4 .
O7 H39 O12 0.75(4) 2.11(4) 2.851(3) 177(4) 1_655
O9 H78 O11 0.84 1.63 2.394(3) 149.9 .
C16 H15 O4 1.00 2.29 2.930(3) 120.4 .
C46 H62 O8 1.00 2.22 2.884(3) 122.5 .
C49 H66 O2 0.99 2.50 3.417(3) 154.1 1_556
C51 H70 O6 0.98 2.55 3.510(3) 166.3 1_556
O1 H1 O6 0.82(4) 2.02(4) 2.835(3) 173(4) 1_655
O3 H11 O5 0.84 1.63 2.394(3) 149.4 .
O7 H39 O12 0.75(4) 2.11(4) 2.851(3) 177(4) 1_655
O9 H78 O11 0.84 1.63 2.394(3) 149.9 .
C16 H15 O4 1.00 2.29 2.930(3) 120.4 .
C46 H62 O8 1.00 2.22 2.884(3) 122.5 .
C49 H66 O2 0.99 2.50 3.417(3) 154.1 1_556
C51 H70 O6 0.98 2.55 3.510(3) 166.3 1_556
O1 H1 O6 0.82(4) 2.02(4) 2.835(3) 173(4) 1_655
O3 H11 O5 0.84 1.63 2.394(3) 149.4 .
O7 H39 O12 0.75(4) 2.11(4) 2.851(3) 177(4) 1_655
O9 H78 O11 0.84 1.63 2.394(3) 149.9 .
C16 H15 O4 1.00 2.29 2.930(3) 120.4 .
C46 H62 O8 1.00 2.22 2.884(3) 122.5 .
C49 H66 O2 0.99 2.50 3.417(3) 154.1 1_556
C51 H70 O6 0.98 2.55 3.510(3) 166.3 1_556

_refine_diff_density_max         0.609
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.043



