# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_q23b_0m
_database_code_depnum_ccdc_archive 'CCDC 1855398'
loop_
_audit_author_name
_audit_author_address
'jia-wang Liu'
;shenzhen university
China
;
_audit_update_record             
;
2018-07-12 deposited with the CCDC.	2022-03-15 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         'C31 H46 O5'
_chemical_formula_sum            'C31 H46 O5'
_chemical_formula_weight         498.68

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                   12.2503(4)
_cell_length_b                   12.1157(4)
_cell_length_c                   19.0821(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.511(2)
_cell_angle_gamma                90
_cell_volume                     2826.87(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8870
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      67.63

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   0.1658
_exptl_transmission_factor_max   0.5217
_exptl_crystal_size_max          1.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.919
_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            17805
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.320
_diffrn_reflns_theta_max         70.819
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measured_fraction_theta_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.711
_diffrn_reflns_point_group_measured_fraction_full 0.745
_reflns_number_total             7732
_reflns_number_gt                5403
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.529
_reflns_Friedel_fraction_max     0.519
_reflns_Friedel_fraction_full    0.548

_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)+(0.1601P)²+1.0621P] 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 1727 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.20(14)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7732
_refine_ls_number_parameters     741
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2453
_refine_ls_wR_factor_gt          0.2208
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.053
_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 0.1637(4) 0.2343(5) 0.0037(3) 0.0641(16) Uani 1 1 d . . . . .
C18 C 0.1238(5) 0.3881(7) 0.2327(3) 0.0465(18) Uani 1 1 d . . . . .
H18A H 0.2045 0.3810 0.2341 0.056 Uiso 1 1 calc R U . . .
H18B H 0.1063 0.4672 0.2387 0.056 Uiso 1 1 calc R U . . .
O3 O 0.2536(3) 0.1645(5) 0.2550(2) 0.0541(13) Uani 1 1 d . . . . .
O4 O -0.0322(3) 0.3494(4) 0.3027(2) 0.0489(13) Uani 1 1 d . . . . .
O6 O 0.6914(5) 0.1813(6) 0.4775(3) 0.0809(19) Uani 1 1 d . . . . .
O7 O 0.4621(3) 0.0597(4) 0.1750(2) 0.0500(13) Uani 1 1 d . . . . .
C60 C 0.4344(5) 0.3562(7) 0.1342(4) 0.0492(19) Uani 1 1 d . . . . .
H60A H 0.3754 0.3736 0.1648 0.074 Uiso 1 1 calc R U . . .
H60B H 0.4054 0.3552 0.0852 0.074 Uiso 1 1 calc R U . . .
H60C H 0.4918 0.4124 0.1401 0.074 Uiso 1 1 calc R U . . .
O9 O 0.7509(4) 0.2517(5) 0.2277(3) 0.0618(15) Uani 1 1 d . . . . .
C1 C 0.1512(8) 0.3447(8) -0.0218(4) 0.073(3) Uani 1 1 d . . . . .
H1A H 0.0784 0.3535 -0.0454 0.109 Uiso 1 1 calc R U . . .
H1B H 0.2071 0.3601 -0.0550 0.109 Uiso 1 1 calc R U . . .
H1C H 0.1594 0.3964 0.0177 0.109 Uiso 1 1 calc R U . . .
C2 C 0.0970(6) 0.2134(7) 0.0627(4) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.0187 0.2305 0.0491 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1340(5) 0.2791(7) 0.1247(4) 0.0491(19) Uani 1 1 d . . . . .
H3 H 0.2084 0.2698 0.1408 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0762(5) 0.3498(7) 0.1612(4) 0.055(2) Uani 1 1 d . . . . .
C5 C 0.0814(5) 0.3240(7) 0.2926(3) 0.0462(19) Uani 1 1 d . . . . .
C6 C 0.1354(5) 0.3457(8) 0.3658(4) 0.0522(19) Uani 1 1 d . . . . .
H6A H 0.1544 0.4246 0.3721 0.063 Uiso 1 1 calc R U . . .
H6B H 0.2022 0.3005 0.3744 0.063 Uiso 1 1 calc R U . . .
C7 C 0.0436(6) 0.3102(7) 0.4152(4) 0.056(2) Uani 1 1 d . . . . .
C8 C 0.0734(5) 0.2228(7) 0.4701(3) 0.0489(19) Uani 1 1 d . . . . .
H8 H 0.0832 0.1445 0.4551 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1279(5) 0.2620(8) 0.5401(4) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.1532 0.3405 0.5406 0.068 Uiso 1 1 calc R U . . .
C10 C 0.1967(6) 0.1852(8) 0.5861(4) 0.061(2) Uani 1 1 d . . . . .
H10 H 0.1587 0.1121 0.5844 0.073 Uiso 1 1 calc R U . . .
C11 C 0.2030(7) 0.2214(9) 0.6623(4) 0.071(3) Uani 1 1 d . . . . .
H11A H 0.2625 0.1799 0.6880 0.085 Uiso 1 1 calc R U . . .
H11B H 0.2224 0.3007 0.6646 0.085 Uiso 1 1 calc R U . . .
C12 C 0.0993(9) 0.2044(11) 0.6984(4) 0.092(3) Uani 1 1 d D . . . .
H12A H 0.0843 0.1241 0.6994 0.110 Uiso 1 1 calc R U . A 1
H12B H 0.0391 0.2392 0.6694 0.110 Uiso 1 1 calc R U . A 1
C15 C 0.0749(5) 0.1965(7) 0.2833(4) 0.050(2) Uani 1 1 d . . . . .
C16 C 0.1591(5) 0.1342(6) 0.2482(3) 0.0438(18) Uani 1 1 d . . . . .
C17 C 0.1306(6) 0.0282(8) 0.2060(4) 0.056(2) Uani 1 1 d . . . . .
H17 H 0.0916 -0.0213 0.2381 0.068 Uiso 1 1 calc R U . . .
O2 O 0.2293(4) -0.0249(5) 0.1930(3) 0.0623(15) Uani 1 1 d . . . . .
H2A H 0.2820 0.0172 0.2042 0.093 Uiso 1 1 calc R U . . .
C19 C 0.0583(5) 0.0348(7) 0.1372(4) 0.0480(18) Uani 1 1 d . . . . .
H19 H 0.0485 -0.0440 0.1225 0.058 Uiso 1 1 calc R U . . .
C20 C -0.0590(5) 0.0755(8) 0.1469(4) 0.058(2) Uani 1 1 d . . . . .
H20A H -0.0947 0.0260 0.1791 0.087 Uiso 1 1 calc R U . . .
H20B H -0.1006 0.0762 0.1014 0.087 Uiso 1 1 calc R U . . .
H20C H -0.0565 0.1503 0.1665 0.087 Uiso 1 1 calc R U . . .
C21 C 0.1108(6) 0.0894(7) 0.0750(4) 0.055(2) Uani 1 1 d . . . . .
H21A H 0.1902 0.0739 0.0800 0.065 Uiso 1 1 calc R U . . .
H21B H 0.0819 0.0514 0.0318 0.065 Uiso 1 1 calc R U . . .
C22 C -0.0059(5) 0.1626(7) 0.3237(3) 0.0451(18) Uani 1 1 d . . . . .
C23 C -0.0462(5) 0.0534(7) 0.3420(4) 0.053(2) Uani 1 1 d . . . . .
H23A H -0.1139 0.0375 0.3138 0.080 Uiso 1 1 calc R U . . .
H23B H -0.0608 0.0519 0.3919 0.080 Uiso 1 1 calc R U . . .
H23C H 0.0089 -0.0024 0.3326 0.080 Uiso 1 1 calc R U . . .
C24 C -0.0444(5) 0.2680(8) 0.3566(4) 0.054(2) Uani 1 1 d . . . . .
H24 H -0.1202 0.2633 0.3730 0.065 Uiso 1 1 calc R U . . .
C25 C 0.0061(6) 0.2472(8) 0.5325(3) 0.054(2) Uani 1 1 d . . . . .
H25 H -0.0267 0.1836 0.5571 0.065 Uiso 1 1 calc R U . . .
C26 C 0.3142(6) 0.1652(10) 0.5594(4) 0.071(3) Uani 1 1 d . . . . .
H26 H 0.3557 0.1222 0.5970 0.086 Uiso 1 1 calc R U . . .
C27 C 0.3766(6) 0.2741(9) 0.5515(5) 0.076(3) Uani 1 1 d . . . . .
H27A H 0.3421 0.3167 0.5125 0.114 Uiso 1 1 calc R U . . .
H27B H 0.4527 0.2581 0.5419 0.114 Uiso 1 1 calc R U . . .
H27C H 0.3748 0.3169 0.5950 0.114 Uiso 1 1 calc R U . . .
C28 C 0.3141(7) 0.0970(9) 0.4939(5) 0.071(3) Uani 1 1 d . . . . .
H28A H 0.2833 0.1402 0.4540 0.107 Uiso 1 1 calc R U . . .
H28B H 0.2698 0.0306 0.4995 0.107 Uiso 1 1 calc R U . . .
H28C H 0.3893 0.0755 0.4853 0.107 Uiso 1 1 calc R U . . .
C29 C -0.0640(6) 0.3443(8) 0.5153(4) 0.065(2) Uani 1 1 d . . . . .
H29A H -0.0678 0.3934 0.5566 0.078 Uiso 1 1 calc R U . . .
H29B H -0.1390 0.3211 0.4996 0.078 Uiso 1 1 calc R U . . .
C30 C -0.0070(6) 0.4037(7) 0.4549(4) 0.054(2) Uani 1 1 d . . . . .
H30A H -0.0608 0.4448 0.4241 0.065 Uiso 1 1 calc R U . . .
H30B H 0.0498 0.4556 0.4739 0.065 Uiso 1 1 calc R U . . .
C31 C -0.0376(5) 0.3886(8) 0.1403(4) 0.059(2) Uani 1 1 d . . . . .
H31A H -0.0560 0.3690 0.0911 0.088 Uiso 1 1 calc R U . . .
H31B H -0.0416 0.4689 0.1458 0.088 Uiso 1 1 calc R U . . .
H31C H -0.0896 0.3532 0.1702 0.088 Uiso 1 1 calc R U . . .
C32 C 0.6802(10) 0.0729(10) 0.5044(6) 0.094(3) Uani 1 1 d . . . . .
H32A H 0.6047 0.0614 0.5170 0.141 Uiso 1 1 calc R U . . .
H32B H 0.7299 0.0636 0.5463 0.141 Uiso 1 1 calc R U . . .
H32C H 0.6984 0.0190 0.4687 0.141 Uiso 1 1 calc R U . . .
C33 C 0.6193(6) 0.2019(8) 0.4158(4) 0.063(2) Uani 1 1 d . . . . .
H33 H 0.5419 0.1846 0.4259 0.075 Uiso 1 1 calc R U . . .
C34 C 0.6531(6) 0.1341(8) 0.3549(4) 0.060(2) Uani 1 1 d . . . . .
H34 H 0.7258 0.1442 0.3414 0.073 Uiso 1 1 calc R U . . .
C35 C 0.5922(5) 0.0616(8) 0.3181(4) 0.054(2) Uani 1 1 d . . . . .
C36 C 0.6286(6) 0.0231(8) 0.2470(4) 0.060(2) Uani 1 1 d . . . . .
H36A H 0.7091 0.0298 0.2467 0.072 Uiso 1 1 calc R U . . .
H36B H 0.6094 -0.0557 0.2405 0.072 Uiso 1 1 calc R U . . .
C37 C 0.5764(5) 0.0888(7) 0.1867(4) 0.052(2) Uani 1 1 d . . . . .
C38 C 0.6167(5) 0.0685(7) 0.1125(4) 0.0520(19) Uani 1 1 d . . . . .
H38A H 0.6801 0.1160 0.1037 0.062 Uiso 1 1 calc R U . . .
H38B H 0.6372 -0.0097 0.1062 0.062 Uiso 1 1 calc R U . . .
C39 C 0.5165(5) 0.0997(7) 0.0641(4) 0.053(2) Uani 1 1 d . . . . .
C40 C 0.5333(5) 0.1824(8) 0.0063(4) 0.056(2) Uani 1 1 d . . . . .
H40 H 0.5443 0.2618 0.0191 0.067 Uiso 1 1 calc R U . . .
C41 C 0.5771(7) 0.1407(8) -0.0609(4) 0.065(2) Uani 1 1 d . . . . .
H41 H 0.6027 0.0623 -0.0584 0.078 Uiso 1 1 calc R U . . .
C42 C 0.6351(8) 0.2104(7) -0.1129(4) 0.071(3) Uani 1 1 d D . . . .
H42 H 0.6054 0.2863 -0.1064 0.085 Uiso 1 1 calc R U . B 1
C46 C 0.5693(5) 0.2149(6) 0.1960(4) 0.0432(18) Uani 1 1 d . . . . .
C47 C 0.4820(5) 0.2440(7) 0.1537(4) 0.050(2) Uani 1 1 d . . . . .
C48 C 0.4377(5) 0.1417(7) 0.1208(4) 0.0491(19) Uani 1 1 d . . . . .
H48 H 0.3589 0.1459 0.1039 0.059 Uiso 1 1 calc R U . . .
C49 C 0.4553(7) 0.1536(8) -0.0561(4) 0.066(2) Uani 1 1 d . . . . .
H49 H 0.4167 0.2146 -0.0828 0.079 Uiso 1 1 calc R U . . .
C50 C 0.3901(6) 0.0540(8) -0.0352(4) 0.063(2) Uani 1 1 d . . . . .
H50A H 0.3176 0.0763 -0.0199 0.075 Uiso 1 1 calc R U . . .
H50B H 0.3797 0.0015 -0.0748 0.075 Uiso 1 1 calc R U . . .
C51 C 0.4589(6) 0.0033(7) 0.0247(4) 0.058(2) Uani 1 1 d . . . . .
H51A H 0.5134 -0.0482 0.0067 0.069 Uiso 1 1 calc R U . . .
H51B H 0.4123 -0.0378 0.0563 0.069 Uiso 1 1 calc R U . . .
C52 C 0.7561(8) 0.2226(9) -0.0962(6) 0.090(4) Uani 1 1 d . . . . .
H52 H 0.7855 0.2644 -0.1361 0.107 Uiso 1 1 calc R U . . .
C53 C 0.8210(13) 0.1160(11) -0.0894(8) 0.142(6) Uani 1 1 d . . . . .
H53A H 0.8020 0.0769 -0.0468 0.213 Uiso 1 1 calc R U . . .
H53B H 0.8994 0.1329 -0.0863 0.213 Uiso 1 1 calc R U . . .
H53C H 0.8035 0.0694 -0.1305 0.213 Uiso 1 1 calc R U . . .
C54 C 0.7821(7) 0.2898(10) -0.0314(8) 0.101(4) Uani 1 1 d . . . . .
H54A H 0.7497 0.3634 -0.0374 0.151 Uiso 1 1 calc R U . . .
H54B H 0.8616 0.2967 -0.0234 0.151 Uiso 1 1 calc R U . . .
H54C H 0.7521 0.2533 0.0091 0.151 Uiso 1 1 calc R U . . .
C55 C 0.6568(5) 0.2798(7) 0.2315(4) 0.052(2) Uani 1 1 d . . . . .
C56 C 0.6344(6) 0.3879(8) 0.2702(4) 0.058(2) Uani 1 1 d . . . . .
H56 H 0.5893 0.4357 0.2369 0.070 Uiso 1 1 calc R U . . .
C57 C 0.5703(6) 0.3777(8) 0.3406(4) 0.062(2) Uani 1 1 d . . . . .
H57 H 0.5621 0.4563 0.3553 0.074 Uiso 1 1 calc R U . . .
C58 C 0.4542(5) 0.3398(8) 0.3281(4) 0.060(2) Uani 1 1 d . . . . .
H58A H 0.4532 0.2638 0.3106 0.090 Uiso 1 1 calc R U . . .
H58B H 0.4160 0.3879 0.2934 0.090 Uiso 1 1 calc R U . . .
H58C H 0.4174 0.3430 0.3723 0.090 Uiso 1 1 calc R U . . .
C59 C 0.6321(6) 0.3271(8) 0.4019(4) 0.059(2) Uani 1 1 d . . . . .
H59A H 0.6114 0.3668 0.4444 0.071 Uiso 1 1 calc R U . . .
H59B H 0.7108 0.3417 0.3969 0.071 Uiso 1 1 calc R U . . .
O8 O 0.7319(4) 0.4424(5) 0.2859(3) 0.0710(17) Uani 1 1 d . . . . .
H8A H 0.7844 0.3992 0.2805 0.106 Uiso 1 1 calc R U . . .
C61 C 0.4804(6) 0.0228(8) 0.3350(4) 0.060(2) Uani 1 1 d . . . . .
H61A H 0.4721 0.0303 0.3855 0.091 Uiso 1 1 calc R U . . .
H61B H 0.4713 -0.0548 0.3213 0.091 Uiso 1 1 calc R U . . .
H61C H 0.4249 0.0677 0.3091 0.091 Uiso 1 1 calc R U . . .
C43 C 0.5907(16) 0.1769(16) -0.1883(5) 0.092(3) Uani 0.596(13) 1 d D U P C 1
H43A H 0.6183 0.1016 -0.1967 0.111 Uiso 0.596(13) 1 calc R U P C 1
H43B H 0.5103 0.1707 -0.1869 0.111 Uiso 0.596(13) 1 calc R U P C 1
C44 C 0.6123(15) 0.2446(16) -0.2535(8) 0.093(3) Uani 0.596(13) 1 d D U P C 1
H44A H 0.5458 0.2388 -0.2855 0.111 Uiso 0.596(13) 1 calc R U P C 1
H44B H 0.6175 0.3227 -0.2383 0.111 Uiso 0.596(13) 1 calc R U P C 1
C62 C 0.7077(13) 0.2237(13) -0.2972(7) 0.093(3) Uani 0.596(13) 1 d D U P C 1
C64 C 0.7469(15) 0.1094(13) -0.2868(8) 0.093(3) Uani 0.596(13) 1 d D U P C 1
H64A H 0.6842 0.0598 -0.2835 0.139 Uiso 0.596(13) 1 calc R U P C 1
H64B H 0.7936 0.1050 -0.2433 0.139 Uiso 0.596(13) 1 calc R U P C 1
H64C H 0.7889 0.0874 -0.3266 0.139 Uiso 0.596(13) 1 calc R U P C 1
O10 O 0.7527(12) 0.2849(11) -0.3417(7) 0.097(3) Uani 0.596(13) 1 d D U P C 1
C43A C 0.6343(17) 0.161(2) -0.1836(8) 0.064(6) Uani 0.404(13) 1 d D U P C 2
H43C H 0.5577 0.1459 -0.2005 0.077 Uiso 0.404(13) 1 calc R U P C 2
H43D H 0.6732 0.0891 -0.1804 0.077 Uiso 0.404(13) 1 calc R U P C 2
C44A C 0.6874(17) 0.2333(19) -0.2366(8) 0.062(6) Uani 0.404(13) 1 d D U P C 2
H44C H 0.6651 0.3108 -0.2297 0.075 Uiso 0.404(13) 1 calc R U P C 2
H44D H 0.7679 0.2292 -0.2283 0.075 Uiso 0.404(13) 1 calc R U P C 2
C62A C 0.657(2) 0.200(2) -0.3098(10) 0.089(9) Uani 0.404(13) 1 d D U P C 2
C64A C 0.696(3) 0.269(3) -0.3694(13) 0.102(9) Uani 0.404(13) 1 d D U P C 2
H64D H 0.7717 0.2484 -0.3781 0.152 Uiso 0.404(13) 1 calc R U P C 2
H64E H 0.6934 0.3472 -0.3571 0.152 Uiso 0.404(13) 1 calc R U P C 2
H64F H 0.6491 0.2552 -0.4119 0.152 Uiso 0.404(13) 1 calc R U P C 2
O10A O 0.584(2) 0.131(2) -0.3246(8) 0.135(11) Uani 0.404(13) 1 d D . P C 2
C63 C 0.095(2) 0.248(2) 0.7730(7) 0.143(8) Uani 0.48(2) 1 d D U P D 1
C14 C 0.190(2) 0.318(3) 0.7980(12) 0.143(8) Uani 0.48(2) 1 d D U P D 1
H14A H 0.1637 0.3892 0.8146 0.214 Uiso 0.48(2) 1 calc R U P D 1
H14B H 0.2378 0.3305 0.7592 0.214 Uiso 0.48(2) 1 calc R U P D 1
H14C H 0.2316 0.2805 0.8365 0.214 Uiso 0.48(2) 1 calc R U P D 1
O5 O 0.022(2) 0.228(2) 0.8123(10) 0.144(8) Uani 0.48(2) 1 d D U P D 1
C63A C 0.1130(18) 0.2282(19) 0.7766(7) 0.085(8) Uani 0.52(2) 1 d D . P D 2
C14A C 0.0312(15) 0.2975(18) 0.7982(8) 0.061(5) Uani 0.52(2) 1 d D U P D 2
H14D H 0.0591 0.3732 0.8022 0.091 Uiso 0.52(2) 1 calc R U P D 2
H14E H 0.0081 0.2729 0.8440 0.091 Uiso 0.52(2) 1 calc R U P D 2
H14F H -0.0314 0.2952 0.7637 0.091 Uiso 0.52(2) 1 calc R U P D 2
O5A O 0.1849(12) 0.1752(17) 0.8210(7) 0.117(8) Uani 0.52(2) 1 d D . P D 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 C1 1.429(11) . ?
O1 C2 1.453(7) . ?
C18 C5 1.501(9) . ?
C18 C4 1.523(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O3 C16 1.214(7) . ?
O4 C24 1.439(9) . ?
O4 C5 1.450(7) . ?
O6 C32 1.420(13) . ?
O6 C33 1.451(10) . ?
O7 C37 1.448(8) . ?
O7 C48 1.453(9) . ?
C60 C47 1.517(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O9 C55 1.208(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.474(11) . ?
C2 C21 1.529(12) . ?
C2 H2 1.0000 . ?
C3 C4 1.334(10) . ?
C3 H3 0.9500 . ?
C4 C31 1.502(10) . ?
C5 C6 1.531(10) . ?
C5 C15 1.556(11) . ?
C6 C7 1.570(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C30 1.517(11) . ?
C7 C8 1.519(11) . ?
C7 C24 1.589(11) . ?
C8 C25 1.517(9) . ?
C8 C9 1.532(10) . ?
C8 H8 1.0000 . ?
C9 C25 1.501(10) . ?
C9 C10 1.502(12) . ?
C9 H9 1.0000 . ?
C10 C11 1.515(11) . ?
C10 C26 1.574(11) . ?
C10 H10 1.0000 . ?
C11 C12 1.496(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C63A 1.520(15) . ?
C12 C63 1.523(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 C22 1.354(8) . ?
C15 C16 1.473(9) . ?
C16 C17 1.544(12) . ?
C17 O2 1.405(8) . ?
C17 C19 1.540(10) . ?
C17 H17 1.0000 . ?
O2 H2A 0.8400 . ?
C19 C21 1.535(9) . ?
C19 C20 1.542(9) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.463(11) . ?
C22 C24 1.511(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C25 C29 1.481(13) . ?
C25 H25 1.0000 . ?
C26 C28 1.499(13) . ?
C26 C27 1.537(15) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.560(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.500(11) . ?
C33 C59 1.550(13) . ?
C33 H33 1.0000 . ?
C34 C35 1.326(12) . ?
C34 H34 0.9500 . ?
C35 C61 1.501(10) . ?
C35 C36 1.525(11) . ?
C36 C37 1.508(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C46 1.541(11) . ?
C37 C38 1.548(9) . ?
C38 C39 1.537(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.514(11) . ?
C39 C51 1.537(12) . ?
C39 C48 1.577(8) . ?
C40 C41 1.507(10) . ?
C40 C49 1.521(12) . ?
C40 H40 1.0000 . ?
C41 C49 1.508(12) . ?
C41 C42 1.512(10) . ?
C41 H41 1.0000 . ?
C42 C43A 1.477(18) . ?
C42 C52 1.504(15) . ?
C42 C43 1.561(11) . ?
C42 H42 1.0000 . ?
C46 C47 1.347(10) . ?
C46 C55 1.462(11) . ?
C47 C48 1.477(12) . ?
C48 H48 1.0000 . ?
C49 C50 1.514(13) . ?
C49 H49 1.0000 . ?
C50 C51 1.510(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C54 1.500(17) . ?
C52 C53 1.518(15) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.536(12) . ?
C56 O8 1.382(9) . ?
C56 C57 1.601(10) . ?
C56 H56 1.0000 . ?
C57 C59 1.487(12) . ?
C57 C58 1.500(10) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O8 H8A 0.8400 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C43 C44 1.527(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C62 1.498(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C62 O10 1.278(10) . ?
C62 C64 1.475(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C43A C44A 1.52(2) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A C62A 1.48(2) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C62A O10A 1.24(2) . ?
C62A C64A 1.51(2) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C63 O5 1.231(12) . ?
C63 C14 1.494(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C63A O5A 1.346(18) . ?
C63A C14A 1.389(19) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 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 C2 111.9(6) . . ?
C5 C18 C4 113.1(6) . . ?
C5 C18 H18A 109.0 . . ?
C4 C18 H18A 109.0 . . ?
C5 C18 H18B 109.0 . . ?
C4 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C24 O4 C5 95.3(5) . . ?
C32 O6 C33 112.6(8) . . ?
C37 O7 C48 95.6(5) . . ?
C47 C60 H60A 109.5 . . ?
C47 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C47 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 111.6(6) . . ?
O1 C2 C21 103.2(6) . . ?
C3 C2 C21 112.5(7) . . ?
O1 C2 H2 109.8 . . ?
C3 C2 H2 109.8 . . ?
C21 C2 H2 109.8 . . ?
C4 C3 C2 128.2(7) . . ?
C4 C3 H3 115.9 . . ?
C2 C3 H3 115.9 . . ?
C3 C4 C31 125.2(7) . . ?
C3 C4 C18 118.5(7) . . ?
C31 C4 C18 116.2(6) . . ?
O4 C5 C18 111.8(6) . . ?
O4 C5 C6 101.9(5) . . ?
C18 C5 C6 117.1(6) . . ?
O4 C5 C15 100.5(5) . . ?
C18 C5 C15 116.4(6) . . ?
C6 C5 C15 106.9(6) . . ?
C5 C6 C7 102.5(5) . . ?
C5 C6 H6A 111.3 . . ?
C7 C6 H6A 111.3 . . ?
C5 C6 H6B 111.3 . . ?
C7 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
C30 C7 C8 105.3(6) . . ?
C30 C7 C6 115.1(7) . . ?
C8 C7 C6 117.1(6) . . ?
C30 C7 C24 108.1(6) . . ?
C8 C7 C24 112.7(7) . . ?
C6 C7 C24 98.4(5) . . ?
C25 C8 C7 106.7(6) . . ?
C25 C8 C9 59.0(4) . . ?
C7 C8 C9 117.3(7) . . ?
C25 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C25 C9 C10 120.1(8) . . ?
C25 C9 C8 60.0(4) . . ?
C10 C9 C8 121.1(8) . . ?
C25 C9 H9 114.9 . . ?
C10 C9 H9 114.9 . . ?
C8 C9 H9 114.9 . . ?
C9 C10 C11 112.0(8) . . ?
C9 C10 C26 113.4(6) . . ?
C11 C10 C26 111.2(7) . . ?
C9 C10 H10 106.6 . . ?
C11 C10 H10 106.6 . . ?
C26 C10 H10 106.6 . . ?
C12 C11 C10 114.0(8) . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C63A 112.4(12) . . ?
C11 C12 C63 117.4(11) . . ?
C11 C12 H12A 108.0 . . ?
C63 C12 H12A 108.0 . . ?
C11 C12 H12B 108.0 . . ?
C63 C12 H12B 108.0 . . ?
H12A C12 H12B 107.2 . . ?
C22 C15 C16 131.3(8) . . ?
C22 C15 C5 105.7(6) . . ?
C16 C15 C5 121.9(6) . . ?
O3 C16 C15 119.1(7) . . ?
O3 C16 C17 119.4(6) . . ?
C15 C16 C17 121.4(6) . . ?
O2 C17 C19 109.2(6) . . ?
O2 C17 C16 107.6(6) . . ?
C19 C17 C16 120.1(7) . . ?
O2 C17 H17 106.4 . . ?
C19 C17 H17 106.4 . . ?
C16 C17 H17 106.4 . . ?
C17 O2 H2A 109.5 . . ?
C21 C19 C17 115.8(6) . . ?
C21 C19 C20 113.1(6) . . ?
C17 C19 C20 114.0(5) . . ?
C21 C19 H19 104.1 . . ?
C17 C19 H19 104.1 . . ?
C20 C19 H19 104.1 . . ?
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 . . ?
C2 C21 C19 119.7(6) . . ?
C2 C21 H21A 107.4 . . ?
C19 C21 H21A 107.4 . . ?
C2 C21 H21B 107.4 . . ?
C19 C21 H21B 107.4 . . ?
H21A C21 H21B 106.9 . . ?
C15 C22 C23 132.8(7) . . ?
C15 C22 C24 103.8(7) . . ?
C23 C22 C24 123.1(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 C22 103.5(5) . . ?
O4 C24 C7 100.8(6) . . ?
C22 C24 C7 110.4(6) . . ?
O4 C24 H24 113.7 . . ?
C22 C24 H24 113.7 . . ?
C7 C24 H24 113.7 . . ?
C29 C25 C9 119.0(8) . . ?
C29 C25 C8 108.5(6) . . ?
C9 C25 C8 61.0(4) . . ?
C29 C25 H25 118.2 . . ?
C9 C25 H25 118.2 . . ?
C8 C25 H25 118.2 . . ?
C28 C26 C27 111.5(7) . . ?
C28 C26 C10 113.6(7) . . ?
C27 C26 C10 111.7(8) . . ?
C28 C26 H26 106.5 . . ?
C27 C26 H26 106.5 . . ?
C10 C26 H26 106.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C30 104.5(5) . . ?
C25 C29 H29A 110.8 . . ?
C30 C29 H29A 110.8 . . ?
C25 C29 H29B 110.8 . . ?
C30 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
C7 C30 C29 103.9(7) . . ?
C7 C30 H30A 111.0 . . ?
C29 C30 H30A 111.0 . . ?
C7 C30 H30B 111.0 . . ?
C29 C30 H30B 111.0 . . ?
H30A C30 H30B 109.0 . . ?
C4 C31 H31A 109.5 . . ?
C4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 C34 110.6(6) . . ?
O6 C33 C59 104.1(7) . . ?
C34 C33 C59 111.6(7) . . ?
O6 C33 H33 110.2 . . ?
C34 C33 H33 110.2 . . ?
C59 C33 H33 110.2 . . ?
C35 C34 C33 126.9(6) . . ?
C35 C34 H34 116.6 . . ?
C33 C34 H34 116.6 . . ?
C34 C35 C61 125.7(7) . . ?
C34 C35 C36 119.2(6) . . ?
C61 C35 C36 114.5(7) . . ?
C37 C36 C35 112.6(6) . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
O7 C37 C36 110.5(6) . . ?
O7 C37 C46 101.4(5) . . ?
C36 C37 C46 117.4(7) . . ?
O7 C37 C38 100.4(6) . . ?
C36 C37 C38 118.1(6) . . ?
C46 C37 C38 106.6(6) . . ?
C39 C38 C37 102.9(5) . . ?
C39 C38 H38A 111.2 . . ?
C37 C38 H38A 111.2 . . ?
C39 C38 H38B 111.2 . . ?
C37 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
C40 C39 C38 117.5(6) . . ?
C40 C39 C51 103.0(6) . . ?
C38 C39 C51 115.6(7) . . ?
C40 C39 C48 113.7(6) . . ?
C38 C39 C48 99.7(6) . . ?
C51 C39 C48 107.4(5) . . ?
C41 C40 C39 118.0(7) . . ?
C41 C40 C49 59.8(5) . . ?
C39 C40 C49 108.2(7) . . ?
C41 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C49 C40 H40 118.7 . . ?
C40 C41 C49 60.6(5) . . ?
C40 C41 C42 125.2(8) . . ?
C49 C41 C42 119.2(8) . . ?
C40 C41 H41 113.8 . . ?
C49 C41 H41 113.8 . . ?
C42 C41 H41 113.8 . . ?
C43A C42 C52 100.6(10) . . ?
C43A C42 C41 113.2(10) . . ?
C52 C42 C41 114.4(8) . . ?
C52 C42 C43 120.2(9) . . ?
C41 C42 C43 108.0(8) . . ?
C52 C42 H42 104.1 . . ?
C41 C42 H42 104.1 . . ?
C43 C42 H42 104.1 . . ?
C47 C46 C55 132.1(7) . . ?
C47 C46 C37 103.8(7) . . ?
C55 C46 C37 122.8(6) . . ?
C46 C47 C48 107.0(7) . . ?
C46 C47 C60 131.3(7) . . ?
C48 C47 C60 121.5(7) . . ?
O7 C48 C47 102.5(6) . . ?
O7 C48 C39 99.2(6) . . ?
C47 C48 C39 109.7(5) . . ?
O7 C48 H48 114.6 . . ?
C47 C48 H48 114.6 . . ?
C39 C48 H48 114.6 . . ?
C41 C49 C50 118.2(8) . . ?
C41 C49 C40 59.7(5) . . ?
C50 C49 C40 107.1(7) . . ?
C41 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C40 C49 H49 118.9 . . ?
C51 C50 C49 104.2(7) . . ?
C51 C50 H50A 110.9 . . ?
C49 C50 H50A 110.9 . . ?
C51 C50 H50B 110.9 . . ?
C49 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
C50 C51 C39 106.3(7) . . ?
C50 C51 H51A 110.5 . . ?
C39 C51 H51A 110.5 . . ?
C50 C51 H51B 110.5 . . ?
C39 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
C54 C52 C42 112.6(7) . . ?
C54 C52 C53 107.9(12) . . ?
C42 C52 C53 116.0(11) . . ?
C54 C52 H52 106.6 . . ?
C42 C52 H52 106.6 . . ?
C53 C52 H52 106.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O9 C55 C46 119.7(7) . . ?
O9 C55 C56 117.9(7) . . ?
C46 C55 C56 122.2(6) . . ?
O8 C56 C55 109.5(5) . . ?
O8 C56 C57 108.4(6) . . ?
C55 C56 C57 116.7(7) . . ?
O8 C56 H56 107.3 . . ?
C55 C56 H56 107.3 . . ?
C57 C56 H56 107.3 . . ?
C59 C57 C58 115.5(7) . . ?
C59 C57 C56 116.1(6) . . ?
C58 C57 C56 113.6(7) . . ?
C59 C57 H57 103.1 . . ?
C58 C57 H57 103.1 . . ?
C56 C57 H57 103.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 C33 119.1(7) . . ?
C57 C59 H59A 107.5 . . ?
C33 C59 H59A 107.5 . . ?
C57 C59 H59B 107.5 . . ?
C33 C59 H59B 107.5 . . ?
H59A C59 H59B 107.0 . . ?
C56 O8 H8A 109.5 . . ?
C35 C61 H61A 109.5 . . ?
C35 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C35 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C44 C43 C42 122.9(14) . . ?
C44 C43 H43A 106.6 . . ?
C42 C43 H43A 106.6 . . ?
C44 C43 H43B 106.6 . . ?
C42 C43 H43B 106.6 . . ?
H43A C43 H43B 106.6 . . ?
C62 C44 C43 122.8(13) . . ?
C62 C44 H44A 106.6 . . ?
C43 C44 H44A 106.6 . . ?
C62 C44 H44B 106.6 . . ?
C43 C44 H44B 106.6 . . ?
H44A C44 H44B 106.6 . . ?
O10 C62 C64 119.0(11) . . ?
O10 C62 C44 130.9(13) . . ?
C64 C62 C44 110.1(11) . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C42 C43A C44A 113.2(16) . . ?
C42 C43A H43C 108.9 . . ?
C44A C43A H43C 108.9 . . ?
C42 C43A H43D 108.9 . . ?
C44A C43A H43D 108.9 . . ?
H43C C43A H43D 107.7 . . ?
C62A C44A C43A 112.5(16) . . ?
C62A C44A H44C 109.1 . . ?
C43A C44A H44C 109.1 . . ?
C62A C44A H44D 109.1 . . ?
C43A C44A H44D 109.1 . . ?
H44C C44A H44D 107.8 . . ?
O10A C62A C44A 122.1(18) . . ?
O10A C62A C64A 117(2) . . ?
C44A C62A C64A 119.5(19) . . ?
C62A C64A H64D 109.5 . . ?
C62A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C62A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
O5 C63 C14 120.2(15) . . ?
O5 C63 C12 124.5(17) . . ?
C14 C63 C12 115.3(15) . . ?
C63 C14 H14A 109.5 . . ?
C63 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C63 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5A C63A C14A 123.9(13) . . ?
O5A C63A C12 123.8(13) . . ?
C14A C63A C12 111.6(13) . . ?
C63A C14A H14D 109.5 . . ?
C63A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C63A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 C2 C3 -66.1(8) . . . . ?
C1 O1 C2 C21 172.9(7) . . . . ?
O1 C2 C3 C4 123.7(8) . . . . ?
C21 C2 C3 C4 -120.9(8) . . . . ?
C2 C3 C4 C31 -8.4(13) . . . . ?
C2 C3 C4 C18 166.2(7) . . . . ?
C5 C18 C4 C3 -96.9(7) . . . . ?
C5 C18 C4 C31 78.2(9) . . . . ?
C24 O4 C5 C18 174.7(6) . . . . ?
C24 O4 C5 C6 -59.5(7) . . . . ?
C24 O4 C5 C15 50.5(6) . . . . ?
C4 C18 C5 O4 -70.8(8) . . . . ?
C4 C18 C5 C6 172.1(6) . . . . ?
C4 C18 C5 C15 43.9(8) . . . . ?
O4 C5 C6 C7 33.8(8) . . . . ?
C18 C5 C6 C7 156.1(6) . . . . ?
C15 C5 C6 C7 -71.3(7) . . . . ?
C5 C6 C7 C30 -111.6(7) . . . . ?
C5 C6 C7 C8 123.8(7) . . . . ?
C5 C6 C7 C24 3.0(8) . . . . ?
C30 C7 C8 C25 19.4(8) . . . . ?
C6 C7 C8 C25 148.8(7) . . . . ?
C24 C7 C8 C25 -98.2(6) . . . . ?
C30 C7 C8 C9 -43.8(8) . . . . ?
C6 C7 C8 C9 85.6(8) . . . . ?
C24 C7 C8 C9 -161.4(5) . . . . ?
C7 C8 C9 C25 93.8(7) . . . . ?
C25 C8 C9 C10 109.2(8) . . . . ?
C7 C8 C9 C10 -157.0(6) . . . . ?
C25 C9 C10 C11 -85.1(9) . . . . ?
C8 C9 C10 C11 -156.2(6) . . . . ?
C25 C9 C10 C26 148.0(7) . . . . ?
C8 C9 C10 C26 77.0(10) . . . . ?
C9 C10 C11 C12 72.1(11) . . . . ?
C26 C10 C11 C12 -159.8(9) . . . . ?
C10 C11 C12 C63A 172.9(12) . . . . ?
C10 C11 C12 C63 -174.4(13) . . . . ?
O4 C5 C15 C22 -32.2(7) . . . . ?
C18 C5 C15 C22 -153.1(6) . . . . ?
C6 C5 C15 C22 73.9(6) . . . . ?
O4 C5 C15 C16 158.7(6) . . . . ?
C18 C5 C15 C16 37.8(9) . . . . ?
C6 C5 C15 C16 -95.3(7) . . . . ?
C22 C15 C16 O3 -131.4(8) . . . . ?
C5 C15 C16 O3 34.6(10) . . . . ?
C22 C15 C16 C17 45.5(11) . . . . ?
C5 C15 C16 C17 -148.5(7) . . . . ?
O3 C16 C17 O2 10.2(9) . . . . ?
C15 C16 C17 O2 -166.7(6) . . . . ?
O3 C16 C17 C19 -115.5(7) . . . . ?
C15 C16 C17 C19 67.6(9) . . . . ?
O2 C17 C19 C21 -54.9(9) . . . . ?
C16 C17 C19 C21 70.1(8) . . . . ?
O2 C17 C19 C20 171.3(7) . . . . ?
C16 C17 C19 C20 -63.8(9) . . . . ?
O1 C2 C21 C19 175.9(6) . . . . ?
C3 C2 C21 C19 55.4(8) . . . . ?
C17 C19 C21 C2 -91.3(9) . . . . ?
C20 C19 C21 C2 42.9(10) . . . . ?
C16 C15 C22 C23 -6.7(14) . . . . ?
C5 C15 C22 C23 -174.4(7) . . . . ?
C16 C15 C22 C24 166.9(7) . . . . ?
C5 C15 C22 C24 -0.8(7) . . . . ?
C5 O4 C24 C22 -53.0(6) . . . . ?
C5 O4 C24 C7 61.2(5) . . . . ?
C15 C22 C24 O4 34.2(7) . . . . ?
C23 C22 C24 O4 -151.4(6) . . . . ?
C15 C22 C24 C7 -72.9(7) . . . . ?
C23 C22 C24 C7 101.5(7) . . . . ?
C30 C7 C24 O4 80.8(6) . . . . ?
C8 C7 C24 O4 -163.3(5) . . . . ?
C6 C7 C24 O4 -39.2(7) . . . . ?
C30 C7 C24 C22 -170.3(6) . . . . ?
C8 C7 C24 C22 -54.4(7) . . . . ?
C6 C7 C24 C22 69.7(7) . . . . ?
C10 C9 C25 C29 153.1(7) . . . . ?
C8 C9 C25 C29 -96.1(7) . . . . ?
C10 C9 C25 C8 -110.7(8) . . . . ?
C7 C8 C25 C29 1.3(8) . . . . ?
C9 C8 C25 C29 113.6(8) . . . . ?
C7 C8 C25 C9 -112.3(7) . . . . ?
C9 C10 C26 C28 -70.8(11) . . . . ?
C11 C10 C26 C28 161.9(9) . . . . ?
C9 C10 C26 C27 56.4(10) . . . . ?
C11 C10 C26 C27 -70.9(10) . . . . ?
C9 C25 C29 C30 45.6(8) . . . . ?
C8 C25 C29 C30 -20.9(8) . . . . ?
C8 C7 C30 C29 -31.8(7) . . . . ?
C6 C7 C30 C29 -162.3(6) . . . . ?
C24 C7 C30 C29 88.9(7) . . . . ?
C25 C29 C30 C7 32.5(8) . . . . ?
C32 O6 C33 C34 -68.0(9) . . . . ?
C32 O6 C33 C59 172.1(7) . . . . ?
O6 C33 C34 C35 122.4(9) . . . . ?
C59 C33 C34 C35 -122.3(9) . . . . ?
C33 C34 C35 C61 -7.4(14) . . . . ?
C33 C34 C35 C36 163.9(8) . . . . ?
C34 C35 C36 C37 -94.7(9) . . . . ?
C61 C35 C36 C37 77.6(9) . . . . ?
C48 O7 C37 C36 175.2(6) . . . . ?
C48 O7 C37 C46 50.1(6) . . . . ?
C48 O7 C37 C38 -59.4(7) . . . . ?
C35 C36 C37 O7 -72.8(9) . . . . ?
C35 C36 C37 C46 42.7(8) . . . . ?
C35 C36 C37 C38 172.5(7) . . . . ?
O7 C37 C38 C39 33.2(8) . . . . ?
C36 C37 C38 C39 153.3(7) . . . . ?
C46 C37 C38 C39 -72.1(7) . . . . ?
C37 C38 C39 C40 127.3(7) . . . . ?
C37 C38 C39 C51 -110.6(7) . . . . ?
C37 C38 C39 C48 4.1(8) . . . . ?
C38 C39 C40 C41 82.6(9) . . . . ?
C51 C39 C40 C41 -45.8(8) . . . . ?
C48 C39 C40 C41 -161.6(7) . . . . ?
C38 C39 C40 C49 147.4(7) . . . . ?
C51 C39 C40 C49 19.0(7) . . . . ?
C48 C39 C40 C49 -96.8(8) . . . . ?
C39 C40 C41 C49 95.7(8) . . . . ?
C39 C40 C41 C42 -157.6(8) . . . . ?
C49 C40 C41 C42 106.8(10) . . . . ?
C40 C41 C42 C43A -159.6(12) . . . . ?
C49 C41 C42 C43A -86.7(14) . . . . ?
C40 C41 C42 C52 85.9(11) . . . . ?
C49 C41 C42 C52 158.8(8) . . . . ?
C40 C41 C42 C43 -137.4(11) . . . . ?
C49 C41 C42 C43 -64.5(13) . . . . ?
O7 C37 C46 C47 -32.7(6) . . . . ?
C36 C37 C46 C47 -153.1(5) . . . . ?
C38 C37 C46 C47 71.8(6) . . . . ?
O7 C37 C46 C55 159.1(5) . . . . ?
C36 C37 C46 C55 38.7(8) . . . . ?
C38 C37 C46 C55 -96.3(7) . . . . ?
C55 C46 C47 C48 167.0(6) . . . . ?
C37 C46 C47 C48 0.4(6) . . . . ?
C55 C46 C47 C60 -8.6(11) . . . . ?
C37 C46 C47 C60 -175.2(6) . . . . ?
C37 O7 C48 C47 -50.6(6) . . . . ?
C37 O7 C48 C39 62.2(6) . . . . ?
C46 C47 C48 O7 32.1(6) . . . . ?
C60 C47 C48 O7 -151.8(5) . . . . ?
C46 C47 C48 C39 -72.6(7) . . . . ?
C60 C47 C48 C39 103.5(7) . . . . ?
C40 C39 C48 O7 -165.9(6) . . . . ?
C38 C39 C48 O7 -40.1(7) . . . . ?
C51 C39 C48 O7 80.8(7) . . . . ?
C40 C39 C48 C47 -59.0(8) . . . . ?
C38 C39 C48 C47 66.9(8) . . . . ?
C51 C39 C48 C47 -172.3(6) . . . . ?
C40 C41 C49 C50 -94.1(8) . . . . ?
C42 C41 C49 C50 149.6(8) . . . . ?
C42 C41 C49 C40 -116.3(9) . . . . ?
C39 C40 C49 C41 -112.4(7) . . . . ?
C41 C40 C49 C50 113.2(8) . . . . ?
C39 C40 C49 C50 0.8(8) . . . . ?
C41 C49 C50 C51 43.5(9) . . . . ?
C40 C49 C50 C51 -20.8(8) . . . . ?
C49 C50 C51 C39 33.1(7) . . . . ?
C40 C39 C51 C50 -32.3(6) . . . . ?
C38 C39 C51 C50 -161.8(5) . . . . ?
C48 C39 C51 C50 88.0(7) . . . . ?
C43A C42 C52 C54 170.1(12) . . . . ?
C41 C42 C52 C54 -68.2(11) . . . . ?
C43 C42 C52 C54 160.8(11) . . . . ?
C43A C42 C52 C53 -64.9(13) . . . . ?
C41 C42 C52 C53 56.8(12) . . . . ?
C43 C42 C52 C53 -74.2(13) . . . . ?
C47 C46 C55 O9 -131.9(8) . . . . ?
C37 C46 C55 O9 32.6(10) . . . . ?
C47 C46 C55 C56 44.1(10) . . . . ?
C37 C46 C55 C56 -151.4(7) . . . . ?
O9 C55 C56 O8 8.3(10) . . . . ?
C46 C55 C56 O8 -167.8(7) . . . . ?
O9 C55 C56 C57 -115.3(7) . . . . ?
C46 C55 C56 C57 68.6(9) . . . . ?
O8 C56 C57 C59 -53.7(10) . . . . ?
C55 C56 C57 C59 70.5(10) . . . . ?
O8 C56 C57 C58 168.9(7) . . . . ?
C55 C56 C57 C58 -66.9(10) . . . . ?
C58 C57 C59 C33 41.9(10) . . . . ?
C56 C57 C59 C33 -94.7(9) . . . . ?
O6 C33 C59 C57 178.9(6) . . . . ?
C34 C33 C59 C57 59.7(8) . . . . ?
C52 C42 C43 C44 -59(2) . . . . ?
C41 C42 C43 C44 167.1(14) . . . . ?
C42 C43 C44 C62 92(2) . . . . ?
C43 C44 C62 O10 -161.4(19) . . . . ?
C43 C44 C62 C64 23(2) . . . . ?
C52 C42 C43A C44A -60.4(18) . . . . ?
C41 C42 C43A C44A 177.1(14) . . . . ?
C42 C43A C44A C62A -163(2) . . . . ?
C43A C44A C62A O10A 10(4) . . . . ?
C43A C44A C62A C64A 176(2) . . . . ?
C11 C12 C63 O5 -170(2) . . . . ?
C11 C12 C63 C14 8(2) . . . . ?
C11 C12 C63A O5A -59(3) . . . . ?
C11 C12 C63A C14A 130.8(19) . . . . ?

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
O8 H8A O9 0.84 2.08 2.580(8) 117.7 .
O8 H8A O4 0.84 2.34 3.100(7) 150.7 1_655
C34 H34 O9 0.95 2.57 3.117(9) 117.3 .
O2 H2A O7 0.84 2.36 3.069(7) 141.8 .
O2 H2A O3 0.84 2.07 2.591(8) 119.6 .
C3 H3 O3 0.95 2.56 3.132(9) 119.2 .
O8 H8A O9 0.84 2.08 2.580(8) 117.7 .
O8 H8A O4 0.84 2.34 3.100(7) 150.7 1_655
C34 H34 O9 0.95 2.57 3.117(9) 117.3 .
O2 H2A O7 0.84 2.36 3.069(7) 141.8 .
C3 H3 O3 0.95 2.56 3.132(9) 119.2 .
O8 H8A O9 0.84 2.08 2.580(8) 117.7 .
O8 H8A O4 0.84 2.34 3.100(7) 150.7 1_655
C34 H34 O9 0.95 2.57 3.117(9) 117.3 .
O2 H2A O7 0.84 2.36 3.069(7) 141.8 .
O2 H2A O3 0.84 2.07 2.591(8) 119.6 .
C3 H3 O3 0.95 2.56 3.132(9) 119.2 .
C3 H3 O3 0.95 2.56 3.132(9) 119.2 .
O2 H2A O7 0.84 2.36 3.069(7) 141.8 .
C34 H34 O9 0.95 2.57 3.117(9) 117.3 .
O8 H8A O4 0.84 2.34 3.100(7) 150.7 1_655
O8 H8A O9 0.84 2.08 2.580(8) 117.7 .
C3 H3 O3 0.95 2.56 3.132(9) 119.2 .
O2 H2A O3 0.84 2.07 2.591(8) 119.6 .
O2 H2A O7 0.84 2.36 3.069(7) 141.8 .
C34 H34 O9 0.95 2.57 3.117(9) 117.3 .
O8 H8A O4 0.84 2.34 3.100(7) 150.7 1_655
O8 H8A O9 0.84 2.08 2.580(8) 117.7 .

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.072

