# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_fwf200_0m
_database_code_depnum_ccdc_archive 'CCDC 2051451'
loop_
_audit_author_name
_audit_author_address
'Xing-de Wu'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2021-08-08 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         '2(C40 H60 O3), H2 O'
_chemical_formula_sum            'C80 H122 O7'
_chemical_formula_weight         1195.77

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                   17.6987(3)
_cell_length_b                   7.57510(10)
_cell_length_c                   27.9558(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.9950(10)
_cell_angle_gamma                90
_cell_volume                     3602.92(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9805
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      69.32

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   0.3933
_exptl_transmission_factor_max   0.7532
_exptl_crystal_size_max          1.120
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.522
_shelx_estimated_absorpt_T_min   0.593
_shelx_estimated_absorpt_T_max   0.964
_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      296(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            34015
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.597
_diffrn_reflns_theta_max         69.625
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.762
_diffrn_reflns_point_group_measured_fraction_full 0.781
_reflns_number_total             10348
_reflns_number_gt                9642
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.508
_reflns_Friedel_fraction_max     0.559
_reflns_Friedel_fraction_full    0.578

_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)+(0.1261P)²+1.3830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10348
_refine_ls_number_parameters     798
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1928
_refine_ls_wR_factor_gt          0.1822
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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
O1S O 0.24631(17) 0.5889(4) 0.25842(12) 0.0328(7) Uani 1 1 d . . . . .
H1SA H 0.2885 0.6493 0.2488 0.049 Uiso 1 1 d R U . . .
H1SB H 0.2121 0.6806 0.2560 0.049 Uiso 1 1 d R U . . .
O1 O 0.43870(17) -0.0468(5) 0.25278(11) 0.0324(7) Uani 1 1 d . . . . .
H1 H 0.4052 -0.0366 0.2678 0.049 Uiso 1 1 calc R U . . .
O2 O 1.21110(16) 0.2616(4) 0.22605(10) 0.0245(6) Uani 1 1 d . . . . .
H2 H 1.2277 0.3582 0.2375 0.037 Uiso 1 1 calc R U . . .
O3 O 0.3766(2) -0.2990(6) 0.22857(18) 0.0606(12) Uani 1 1 d . . . . .
O4 O 0.32010(16) 0.0389(4) 0.28858(10) 0.0303(7) Uani 1 1 d . . . . .
H4 H 0.2980 0.1294 0.2759 0.045 Uiso 1 1 calc R U . . .
O5 O 1.14044(16) -0.1292(4) 0.25993(11) 0.0281(6) Uani 1 1 d . . . . .
O6 O 1.09000(17) 0.1406(4) 0.25794(11) 0.0278(6) Uani 1 1 d . . . . .
H6 H 1.1210 0.1614 0.2416 0.042 Uiso 1 1 calc R U . . .
C18' C 0.4295(3) -0.2001(6) 0.22908(16) 0.0312(9) Uani 1 1 d . . . . .
C4' C 0.4961(2) -0.2422(6) 0.20515(16) 0.0295(9) Uani 1 1 d . . . . .
C5' C 0.5035(2) -0.0809(6) 0.17191(15) 0.0250(8) Uani 1 1 d . . . . .
H5' H 0.5099 0.0219 0.1939 0.030 Uiso 1 1 calc R U . . .
C10' C 0.5778(2) -0.0807(6) 0.15181(15) 0.0264(9) Uani 1 1 d . . . . .
C9' C 0.5815(2) 0.1090(6) 0.12993(15) 0.0256(8) Uani 1 1 d . . . . .
H9' H 0.5828 0.1923 0.1570 0.031 Uiso 1 1 calc R U . . .
C11' C 0.6558(2) 0.1412(6) 0.11393(14) 0.0256(8) Uani 1 1 d . . . . .
H11' H 0.6679 0.0627 0.0915 0.031 Uiso 1 1 calc R U . . .
C12' C 0.7034(2) 0.2731(6) 0.12995(15) 0.0260(8) Uani 1 1 d . . . . .
H12' H 0.6905 0.3443 0.1536 0.031 Uiso 1 1 calc R U . . .
C13' C 0.7776(2) 0.3280(6) 0.11545(15) 0.0252(8) Uani 1 1 d . . . . .
C12 C 0.7940(2) 0.2056(6) 0.07477(14) 0.0218(8) Uani 1 1 d . . . . .
H12 H 0.7938 0.0831 0.0860 0.026 Uiso 1 1 calc R U . . .
C11 C 0.8733(2) 0.2397(6) 0.06217(14) 0.0225(8) Uani 1 1 d . . . . .
H11A H 0.8685 0.1912 0.0294 0.027 Uiso 1 1 calc R U . . .
H11B H 0.8793 0.3664 0.0598 0.027 Uiso 1 1 calc R U . . .
C9 C 0.9497(2) 0.1673(5) 0.09747(14) 0.0207(8) Uani 1 1 d . . . . .
H9 H 0.9516 0.2103 0.1308 0.025 Uiso 1 1 calc R U . . .
C10 C 1.0267(2) 0.2374(5) 0.08538(14) 0.0213(8) Uani 1 1 d . . . . .
C5 C 1.0969(2) 0.1796(5) 0.13002(13) 0.0197(8) Uani 1 1 d . . . . .
H5 H 1.0834 0.2236 0.1596 0.024 Uiso 1 1 calc R U . . .
C4 C 1.1787(2) 0.2660(5) 0.13274(14) 0.0209(8) Uani 1 1 d . . . . .
C18 C 1.2383(2) 0.2248(6) 0.18299(14) 0.0242(8) Uani 1 1 d . . . . .
H18A H 1.2523 0.1009 0.1835 0.029 Uiso 1 1 calc R U . . .
H18B H 1.2856 0.2929 0.1854 0.029 Uiso 1 1 calc R U . . .
C19' C 0.4749(3) -0.4175(7) 0.1777(2) 0.0421(12) Uani 1 1 d . . . . .
H19A H 0.4639 -0.5040 0.1999 0.063 Uiso 1 1 calc R U . . .
H19B H 0.5181 -0.4568 0.1659 0.063 Uiso 1 1 calc R U . . .
H19C H 0.4293 -0.4017 0.1499 0.063 Uiso 1 1 calc R U . . .
C20' C 0.5743(3) -0.2178(6) 0.11065(17) 0.0336(10) Uani 1 1 d . . . . .
H20A H 0.6152 -0.1941 0.0950 0.050 Uiso 1 1 calc R U . . .
H20B H 0.5241 -0.2109 0.0863 0.050 Uiso 1 1 calc R U . . .
H20C H 0.5813 -0.3339 0.1249 0.050 Uiso 1 1 calc R U . . .
C8' C 0.5073(2) 0.1495(6) 0.08894(16) 0.0289(9) Uani 1 1 d . . . . .
C17' C 0.5053(3) 0.1986(8) 0.04292(18) 0.0408(12) Uani 1 1 d . . . . .
H17A H 0.4574 0.2226 0.0199 0.049 Uiso 1 1 calc R U . . .
H17B H 0.5518 0.2090 0.0338 0.049 Uiso 1 1 calc R U . . .
C7' C 0.4328(2) 0.1314(6) 0.10502(16) 0.0285(9) Uani 1 1 d . . . . .
H7'1 H 0.3878 0.1428 0.0761 0.034 Uiso 1 1 calc R U . . .
H7'2 H 0.4304 0.2264 0.1278 0.034 Uiso 1 1 calc R U . . .
C6' C 0.4281(2) -0.0453(6) 0.13037(15) 0.0265(8) Uani 1 1 d . . . . .
H6'1 H 0.4200 -0.1394 0.1059 0.032 Uiso 1 1 calc R U . . .
H6'2 H 0.3835 -0.0443 0.1442 0.032 Uiso 1 1 calc R U . . .
C20 C 1.0301(2) 0.1623(6) 0.03503(14) 0.0233(8) Uani 1 1 d . . . . .
H20D H 0.9808 0.1827 0.0107 0.035 Uiso 1 1 calc R U . . .
H20E H 1.0403 0.0378 0.0382 0.035 Uiso 1 1 calc R U . . .
H20F H 1.0715 0.2196 0.0247 0.035 Uiso 1 1 calc R U . . .
C1 C 1.0249(2) 0.4392(5) 0.08341(14) 0.0212(8) Uani 1 1 d . . . . .
H1A H 0.9844 0.4765 0.0541 0.025 Uiso 1 1 calc R U . . .
H1B H 1.0110 0.4837 0.1124 0.025 Uiso 1 1 calc R U . . .
C2 C 1.1031(2) 0.5205(6) 0.08187(14) 0.0236(8) Uani 1 1 d . . . . .
H2A H 1.1160 0.4820 0.0520 0.028 Uiso 1 1 calc R U . . .
H2B H 1.0984 0.6481 0.0808 0.028 Uiso 1 1 calc R U . . .
C3 C 1.1683(2) 0.4664(6) 0.12732(15) 0.0250(8) Uani 1 1 d . . . . .
H3A H 1.1568 0.5131 0.1569 0.030 Uiso 1 1 calc R U . . .
H3B H 1.2173 0.5186 0.1252 0.030 Uiso 1 1 calc R U . . .
C6 C 1.1018(2) -0.0206(6) 0.13667(15) 0.0258(8) Uani 1 1 d . . . . .
H6A H 1.1436 -0.0498 0.1662 0.031 Uiso 1 1 calc R U . . .
H6B H 1.1142 -0.0742 0.1082 0.031 Uiso 1 1 calc R U . . .
C7 C 1.0232(2) -0.0952(6) 0.14172(15) 0.0253(8) Uani 1 1 d . . . . .
H7A H 1.0250 -0.2232 0.1411 0.030 Uiso 1 1 calc R U . . .
H7B H 1.0162 -0.0597 0.1736 0.030 Uiso 1 1 calc R U . . .
C8 C 0.9542(2) -0.0324(6) 0.10085(15) 0.0245(8) Uani 1 1 d . . . . .
C17 C 0.9064(2) -0.1431(6) 0.07089(15) 0.0270(8) Uani 1 1 d . . . . .
H17C H 0.9149 -0.2641 0.0747 0.032 Uiso 1 1 calc R U . . .
H17D H 0.8642 -0.1004 0.0459 0.032 Uiso 1 1 calc R U . . .
C19 C 1.2184(2) 0.1952(6) 0.09388(16) 0.0292(9) Uani 1 1 d . . . . .
H19D H 1.1895 0.2341 0.0613 0.044 Uiso 1 1 calc R U . . .
H19E H 1.2192 0.0685 0.0948 0.044 Uiso 1 1 calc R U . . .
H19F H 1.2713 0.2390 0.1013 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7292(2) 0.2257(6) 0.02587(14) 0.0234(8) Uani 1 1 d . . . . .
C14 C 0.6877(2) 0.3733(6) 0.01455(15) 0.0282(9) Uani 1 1 d . . . . .
H14 H 0.6526 0.3813 -0.0170 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6932(3) 0.5269(6) 0.04847(17) 0.0331(9) Uani 1 1 d . . . . .
H15A H 0.6451 0.5343 0.0586 0.040 Uiso 1 1 calc R U . . .
H15B H 0.6975 0.6340 0.0304 0.040 Uiso 1 1 calc R U . . .
C16' C 0.7632(2) 0.5170(6) 0.09502(17) 0.0317(9) Uani 1 1 d . . . . .
H16A H 0.7534 0.5935 0.1205 0.038 Uiso 1 1 calc R U . . .
H16B H 0.8099 0.5594 0.0870 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7149(2) 0.0711(7) -0.00920(16) 0.0322(9) Uani 1 1 d . . . . .
H16C H 0.6731 0.0990 -0.0383 0.048 Uiso 1 1 calc R U . . .
H16D H 0.7005 -0.0301 0.0070 0.048 Uiso 1 1 calc R U . . .
H16E H 0.7619 0.0457 -0.0187 0.048 Uiso 1 1 calc R U . . .
C14' C 0.8433(2) 0.3165(7) 0.16315(16) 0.0320(10) Uani 1 1 d . . . . .
H14' H 0.8573 0.2035 0.1754 0.038 Uiso 1 1 calc R U . . .
C15' C 0.8830(3) 0.4462(9) 0.1893(2) 0.0500(14) Uani 1 1 d . . . . .
H15C H 0.8717 0.5623 0.1789 0.060 Uiso 1 1 calc R U . . .
H15D H 0.9225 0.4225 0.2182 0.060 Uiso 1 1 calc R U . . .
C1' C 0.6511(2) -0.1089(7) 0.19558(17) 0.0328(10) Uani 1 1 d . . . . .
H1'1 H 0.6964 -0.1216 0.1827 0.039 Uiso 1 1 calc R U . . .
H1'2 H 0.6593 -0.0048 0.2166 0.039 Uiso 1 1 calc R U . . .
C2' C 0.6458(3) -0.2705(8) 0.22728(19) 0.0409(12) Uani 1 1 d . . . . .
H2'1 H 0.6930 -0.2785 0.2549 0.049 Uiso 1 1 calc R U . . .
H2'2 H 0.6422 -0.3766 0.2073 0.049 Uiso 1 1 calc R U . . .
C3' C 0.5733(3) -0.2571(7) 0.24741(17) 0.0369(11) Uani 1 1 d . . . . .
H3'1 H 0.5786 -0.1545 0.2688 0.044 Uiso 1 1 calc R U . . .
H3'2 H 0.5709 -0.3608 0.2673 0.044 Uiso 1 1 calc R U . . .
C41 C 0.3016(2) 0.0058(6) 0.33410(15) 0.0266(8) Uani 1 1 d . . . . .
H41A H 0.3089 -0.1189 0.3418 0.032 Uiso 1 1 calc R U . . .
H41B H 0.2466 0.0334 0.3298 0.032 Uiso 1 1 calc R U . . .
C42 C 0.3520(2) 0.1134(5) 0.37889(14) 0.0207(8) Uani 1 1 d . . . . .
C43 C 0.4407(2) 0.0866(5) 0.38293(14) 0.0205(8) Uani 1 1 d . . . . .
H43 H 0.4464 0.1200 0.3502 0.025 Uiso 1 1 calc R U . . .
C44 C 0.4980(2) 0.2115(5) 0.42076(14) 0.0193(7) Uani 1 1 d . . . . .
C45 C 0.5818(2) 0.1808(5) 0.41273(14) 0.0206(8) Uani 1 1 d . . . . .
H45 H 0.5756 0.1958 0.3770 0.025 Uiso 1 1 calc R U . . .
C46 C 0.6444(2) 0.3157(5) 0.43950(15) 0.0230(8) Uani 1 1 d . . . . .
H46A H 0.6528 0.3008 0.4751 0.028 Uiso 1 1 calc R U . . .
H46B H 0.6229 0.4330 0.4310 0.028 Uiso 1 1 calc R U . . .
C47 C 0.7263(2) 0.3076(5) 0.42840(14) 0.0214(8) Uani 1 1 d . . . . .
H47 H 0.7379 0.1834 0.4236 0.026 Uiso 1 1 calc R U . . .
C48 C 0.7308(2) 0.4105(6) 0.38100(15) 0.0243(8) Uani 1 1 d . . . . .
C49 C 0.8058(2) 0.3678(6) 0.36679(15) 0.0257(8) Uani 1 1 d . . . . .
H49 H 0.8112 0.4246 0.3384 0.031 Uiso 1 1 calc R U . . .
C50 C 0.8640(2) 0.2622(6) 0.38879(15) 0.0256(8) Uani 1 1 d . . . . .
H50 H 0.8594 0.1953 0.4158 0.031 Uiso 1 1 calc R U . . .
C51 C 0.9378(2) 0.2447(6) 0.37223(16) 0.0261(8) Uani 1 1 d . . . . .
H51 H 0.9319 0.3244 0.3438 0.031 Uiso 1 1 calc R U . . .
C52 C 0.9498(2) 0.0553(6) 0.35352(15) 0.0250(8) Uani 1 1 d . . . . .
C53 C 1.0221(2) 0.0714(5) 0.33166(14) 0.0219(8) Uani 1 1 d . . . . .
H53 H 1.0102 0.1724 0.3089 0.026 Uiso 1 1 calc R U . . .
C54 C 1.0363(2) -0.0850(6) 0.29960(15) 0.0240(8) Uani 1 1 d . . . . .
C55 C 1.0955(2) -0.0283(6) 0.27135(14) 0.0234(8) Uani 1 1 d . . . . .
C56 C 1.0684(3) -0.2532(6) 0.32801(18) 0.0340(10) Uani 1 1 d . . . . .
H56A H 1.0799 -0.3380 0.3055 0.051 Uiso 1 1 calc R U . . .
H56B H 1.0299 -0.3010 0.3428 0.051 Uiso 1 1 calc R U . . .
H56C H 1.1156 -0.2263 0.3536 0.051 Uiso 1 1 calc R U . . .
C57 C 1.0961(2) 0.1245(6) 0.37211(15) 0.0247(8) Uani 1 1 d . . . . .
H57A H 1.1086 0.0337 0.3976 0.030 Uiso 1 1 calc R U . . .
H57B H 1.1399 0.1337 0.3577 0.030 Uiso 1 1 calc R U . . .
C58 C 1.0849(2) 0.3006(6) 0.39583(15) 0.0277(9) Uani 1 1 d . . . . .
H58A H 1.1297 0.3218 0.4244 0.033 Uiso 1 1 calc R U . . .
H58B H 1.0833 0.3947 0.3720 0.033 Uiso 1 1 calc R U . . .
C59 C 1.0106(2) 0.3054(6) 0.41232(15) 0.0260(8) Uani 1 1 d . . . . .
C60 C 0.6602(2) 0.3754(6) 0.33728(15) 0.0271(9) Uani 1 1 d . . . . .
H60 H 0.6135 0.4295 0.3383 0.033 Uiso 1 1 calc R U . . .
C61 C 0.6571(3) 0.2775(7) 0.29815(17) 0.0361(10) Uani 1 1 d . . . . .
H61A H 0.7021 0.2202 0.2951 0.043 Uiso 1 1 calc R U . . .
H61B H 0.6100 0.2654 0.2734 0.043 Uiso 1 1 calc R U . . .
C62 C 0.7337(2) 0.6110(6) 0.39193(17) 0.0291(9) Uani 1 1 d . . . . .
H62A H 0.7351 0.6751 0.3622 0.035 Uiso 1 1 calc R U . . .
H62B H 0.6864 0.6454 0.4006 0.035 Uiso 1 1 calc R U . . .
C63 C 0.8053(2) 0.6606(6) 0.43424(18) 0.0333(10) Uani 1 1 d . . . . .
H63A H 0.8510 0.6664 0.4216 0.040 Uiso 1 1 calc R U . . .
H63B H 0.7972 0.7769 0.4465 0.040 Uiso 1 1 calc R U . . .
C64 C 0.8208(2) 0.5322(6) 0.47639(16) 0.0297(9) Uani 1 1 d . . . . .
H64 H 0.8560 0.5653 0.5063 0.036 Uiso 1 1 calc R U . . .
C65 C 0.7877(2) 0.3737(6) 0.47391(15) 0.0254(8) Uani 1 1 d . . . . .
C66 C 0.8136(2) 0.2482(7) 0.51759(16) 0.0324(10) Uani 1 1 d . . . . .
H66A H 0.8595 0.2945 0.5411 0.049 Uiso 1 1 calc R U . . .
H66B H 0.8255 0.1351 0.5060 0.049 Uiso 1 1 calc R U . . .
H66C H 0.7721 0.2355 0.5334 0.049 Uiso 1 1 calc R U . . .
C67 C 0.5026(2) 0.1754(6) 0.47547(13) 0.0216(8) Uani 1 1 d . . . . .
H67A H 0.5486 0.2309 0.4964 0.032 Uiso 1 1 calc R U . . .
H67B H 0.5052 0.0504 0.4814 0.032 Uiso 1 1 calc R U . . .
H67C H 0.4567 0.2225 0.4829 0.032 Uiso 1 1 calc R U . . .
C68 C 0.4713(2) 0.4030(5) 0.40702(14) 0.0205(8) Uani 1 1 d . . . . .
H68A H 0.4786 0.4309 0.3747 0.025 Uiso 1 1 calc R U . . .
H68B H 0.5041 0.4825 0.4312 0.025 Uiso 1 1 calc R U . . .
C69 C 0.3844(2) 0.4337(6) 0.40535(16) 0.0271(9) Uani 1 1 d . . . . .
H69A H 0.3776 0.4154 0.4383 0.033 Uiso 1 1 calc R U . . .
H69B H 0.3701 0.5547 0.3956 0.033 Uiso 1 1 calc R U . . .
C70 C 0.3306(2) 0.3086(6) 0.36860(15) 0.0248(8) Uani 1 1 d . . . . .
H70A H 0.3330 0.3374 0.3352 0.030 Uiso 1 1 calc R U . . .
H70B H 0.2770 0.3267 0.3698 0.030 Uiso 1 1 calc R U . . .
C71 C 0.3253(2) 0.0467(6) 0.42338(14) 0.0245(8) Uani 1 1 d . . . . .
H71A H 0.3444 0.1249 0.4511 0.037 Uiso 1 1 calc R U . . .
H71B H 0.3459 -0.0696 0.4323 0.037 Uiso 1 1 calc R U . . .
H71C H 0.2690 0.0431 0.4146 0.037 Uiso 1 1 calc R U . . .
C72 C 0.4651(2) -0.1072(5) 0.38939(15) 0.0225(8) Uani 1 1 d . . . . .
H72A H 0.4307 -0.1761 0.3630 0.027 Uiso 1 1 calc R U . . .
H72B H 0.4591 -0.1499 0.4208 0.027 Uiso 1 1 calc R U . . .
C73 C 0.5508(2) -0.1338(6) 0.38827(15) 0.0248(8) Uani 1 1 d . . . . .
H73A H 0.5666 -0.2549 0.3969 0.030 Uiso 1 1 calc R U . . .
H73B H 0.5552 -0.1111 0.3550 0.030 Uiso 1 1 calc R U . . .
C74 C 0.6037(2) -0.0107(5) 0.42446(14) 0.0213(8) Uani 1 1 d . . . . .
C75 C 0.6580(2) -0.0691(6) 0.46461(15) 0.0264(8) Uani 1 1 d . . . . .
H75A H 0.6640 -0.1897 0.4708 0.032 Uiso 1 1 calc R U . . .
H75B H 0.6899 0.0107 0.4863 0.032 Uiso 1 1 calc R U . . .
C76 C 0.8769(2) 0.0060(7) 0.31099(17) 0.0315(9) Uani 1 1 d . . . . .
H76A H 0.8334 -0.0175 0.3249 0.038 Uiso 1 1 calc R U . . .
H76B H 0.8625 0.1060 0.2886 0.038 Uiso 1 1 calc R U . . .
C77 C 0.8897(3) -0.1552(7) 0.28118(19) 0.0381(11) Uani 1 1 d . . . . .
H77A H 0.9006 -0.2577 0.3028 0.046 Uiso 1 1 calc R U . . .
H77B H 0.8423 -0.1785 0.2547 0.046 Uiso 1 1 calc R U . . .
C78 C 0.9582(2) -0.1243(7) 0.25881(17) 0.0330(10) Uani 1 1 d . . . . .
H78A H 0.9459 -0.0257 0.2359 0.040 Uiso 1 1 calc R U . . .
H78B H 0.9652 -0.2281 0.2402 0.040 Uiso 1 1 calc R U . . .
C79 C 0.9607(2) -0.0755(6) 0.39659(17) 0.0320(10) Uani 1 1 d . . . . .
H79A H 0.9187 -0.0614 0.4119 0.048 Uiso 1 1 calc R U . . .
H79B H 1.0101 -0.0533 0.4207 0.048 Uiso 1 1 calc R U . . .
H79C H 0.9602 -0.1938 0.3842 0.048 Uiso 1 1 calc R U . . .
C80 C 1.0106(3) 0.3594(7) 0.45718(17) 0.0371(10) Uani 1 1 d . . . . .
H80A H 1.0573 0.3958 0.4796 0.045 Uiso 1 1 calc R U . . .
H80B H 0.9640 0.3611 0.4664 0.045 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
O1S H1SA 0.9755 . ?
O1S H1SB 0.9112 . ?
O1 C18' 1.324(6) . ?
O1 H1 0.8200 . ?
O2 C18 1.441(4) . ?
O2 H2 0.8200 . ?
O3 C18' 1.197(6) . ?
O4 C41 1.420(5) . ?
O4 H4 0.8200 . ?
O5 C55 1.207(5) . ?
O6 C55 1.330(5) . ?
O6 H6 0.8200 . ?
C18' C4' 1.540(5) . ?
C4' C19' 1.528(7) . ?
C4' C3' 1.544(6) . ?
C4' C5' 1.562(6) . ?
C5' C6' 1.533(6) . ?
C5' C10' 1.566(5) . ?
C5' H5' 0.9800 . ?
C10' C1' 1.533(6) . ?
C10' C20' 1.539(6) . ?
C10' C9' 1.570(6) . ?
C9' C8' 1.518(6) . ?
C9' C11' 1.521(5) . ?
C9' H9' 0.9800 . ?
C11' C12' 1.304(6) . ?
C11' H11' 0.9300 . ?
C12' C13' 1.535(5) . ?
C12' H12' 0.9300 . ?
C13' C14' 1.511(6) . ?
C13' C16' 1.537(6) . ?
C13' C12 1.555(5) . ?
C12 C13 1.531(5) . ?
C12 C11 1.559(4) . ?
C12 H12 0.9800 . ?
C11 C9 1.539(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 C8 1.516(6) . ?
C9 C10 1.583(5) . ?
C9 H9 0.9800 . ?
C10 C1 1.529(6) . ?
C10 C20 1.535(5) . ?
C10 C5 1.562(5) . ?
C5 C6 1.527(6) . ?
C5 C4 1.570(5) . ?
C5 H5 0.9800 . ?
C4 C3 1.532(6) . ?
C4 C18 1.538(5) . ?
C4 C19 1.544(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19' H19A 0.9600 . ?
C19' H19B 0.9600 . ?
C19' H19C 0.9600 . ?
C20' H20A 0.9600 . ?
C20' H20B 0.9600 . ?
C20' H20C 0.9600 . ?
C8' C17' 1.330(6) . ?
C8' C7' 1.512(5) . ?
C17' H17A 0.9300 . ?
C17' H17B 0.9300 . ?
C7' C6' 1.528(6) . ?
C7' H7'1 0.9700 . ?
C7' H7'2 0.9700 . ?
C6' H6'1 0.9700 . ?
C6' H6'2 0.9700 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
C1 C2 1.525(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.519(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 C7 1.544(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.501(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C17 1.315(6) . ?
C17 H17C 0.9300 . ?
C17 H17D 0.9300 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C13 C14 1.327(6) . ?
C13 C16 1.504(6) . ?
C14 C15 1.487(7) . ?
C14 H14 0.9300 . ?
C15 C16' 1.531(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16' H16A 0.9700 . ?
C16' H16B 0.9700 . ?
C16 H16C 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C14' C15' 1.307(7) . ?
C14' H14' 0.9300 . ?
C15' H15C 0.9300 . ?
C15' H15D 0.9300 . ?
C1' C2' 1.529(7) . ?
C1' H1'1 0.9700 . ?
C1' H1'2 0.9700 . ?
C2' C3' 1.541(5) . ?
C2' H2'1 0.9700 . ?
C2' H2'2 0.9700 . ?
C3' H3'1 0.9700 . ?
C3' H3'2 0.9700 . ?
C41 C42 1.553(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C71 1.533(5) . ?
C42 C70 1.534(6) . ?
C42 C43 1.555(4) . ?
C43 C72 1.527(5) . ?
C43 C44 1.565(5) . ?
C43 H43 0.9800 . ?
C44 C67 1.534(5) . ?
C44 C68 1.541(6) . ?
C44 C45 1.578(4) . ?
C45 C74 1.514(6) . ?
C45 C46 1.540(5) . ?
C45 H45 0.9800 . ?
C46 C47 1.566(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C65 1.512(5) . ?
C47 C48 1.558(5) . ?
C47 H47 0.9800 . ?
C48 C60 1.511(6) . ?
C48 C49 1.521(5) . ?
C48 C62 1.547(6) . ?
C49 C50 1.316(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.506(5) . ?
C50 H50 0.9300 . ?
C51 C59 1.528(6) . ?
C51 C52 1.561(6) . ?
C51 H51 0.9800 . ?
C52 C79 1.530(6) . ?
C52 C76 1.540(6) . ?
C52 C53 1.567(4) . ?
C53 C57 1.530(5) . ?
C53 C54 1.548(6) . ?
C53 H53 0.9800 . ?
C54 C56 1.526(6) . ?
C54 C55 1.537(5) . ?
C54 C78 1.560(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.527(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.510(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C80 1.319(6) . ?
C60 C61 1.310(7) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9300 . ?
C61 H61B 0.9300 . ?
C62 C63 1.523(6) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.494(7) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.330(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.515(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.543(5) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.524(6) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C73 1.539(5) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.499(6) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.336(6) . ?
C75 H75A 0.9300 . ?
C75 H75B 0.9300 . ?
C76 C77 1.530(6) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.527(5) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9300 . ?
C80 H80B 0.9300 . ?

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
H1SA O1S H1SB 99.6 . . ?
C18' O1 H1 109.5 . . ?
C18 O2 H2 109.5 . . ?
C41 O4 H4 109.5 . . ?
C55 O6 H6 109.5 . . ?
O3 C18' O1 122.9(4) . . ?
O3 C18' C4' 123.7(4) . . ?
O1 C18' C4' 113.3(4) . . ?
C19' C4' C18' 106.7(4) . . ?
C19' C4' C3' 111.4(4) . . ?
C18' C4' C3' 107.7(3) . . ?
C19' C4' C5' 115.4(4) . . ?
C18' C4' C5' 107.2(3) . . ?
C3' C4' C5' 108.1(3) . . ?
C6' C5' C4' 112.9(3) . . ?
C6' C5' C10' 111.7(3) . . ?
C4' C5' C10' 115.5(3) . . ?
C6' C5' H5' 105.2 . . ?
C4' C5' H5' 105.2 . . ?
C10' C5' H5' 105.2 . . ?
C1' C10' C20' 110.7(4) . . ?
C1' C10' C5' 108.8(3) . . ?
C20' C10' C5' 113.7(3) . . ?
C1' C10' C9' 108.8(4) . . ?
C20' C10' C9' 108.9(3) . . ?
C5' C10' C9' 105.6(3) . . ?
C8' C9' C11' 112.6(3) . . ?
C8' C9' C10' 111.1(3) . . ?
C11' C9' C10' 113.2(3) . . ?
C8' C9' H9' 106.5 . . ?
C11' C9' H9' 106.5 . . ?
C10' C9' H9' 106.5 . . ?
C12' C11' C9' 123.4(4) . . ?
C12' C11' H11' 118.3 . . ?
C9' C11' H11' 118.3 . . ?
C11' C12' C13' 129.5(4) . . ?
C11' C12' H12' 115.3 . . ?
C13' C12' H12' 115.3 . . ?
C14' C13' C12' 104.9(3) . . ?
C14' C13' C16' 113.0(4) . . ?
C12' C13' C16' 106.5(3) . . ?
C14' C13' C12 111.0(3) . . ?
C12' C13' C12 112.2(3) . . ?
C16' C13' C12 109.2(3) . . ?
C13 C12 C13' 110.4(3) . . ?
C13 C12 C11 106.3(3) . . ?
C13' C12 C11 115.3(3) . . ?
C13 C12 H12 108.2 . . ?
C13' C12 H12 108.2 . . ?
C11 C12 H12 108.2 . . ?
C9 C11 C12 118.9(3) . . ?
C9 C11 H11A 107.6 . . ?
C12 C11 H11A 107.6 . . ?
C9 C11 H11B 107.6 . . ?
C12 C11 H11B 107.6 . . ?
H11A C11 H11B 107.0 . . ?
C8 C9 C11 114.7(3) . . ?
C8 C9 C10 108.3(3) . . ?
C11 C9 C10 113.6(3) . . ?
C8 C9 H9 106.6 . . ?
C11 C9 H9 106.6 . . ?
C10 C9 H9 106.6 . . ?
C1 C10 C20 110.1(3) . . ?
C1 C10 C5 108.2(3) . . ?
C20 C10 C5 113.9(3) . . ?
C1 C10 C9 109.4(3) . . ?
C20 C10 C9 109.0(3) . . ?
C5 C10 C9 106.1(3) . . ?
C6 C5 C10 112.4(3) . . ?
C6 C5 C4 112.8(3) . . ?
C10 C5 C4 116.2(3) . . ?
C6 C5 H5 104.7 . . ?
C10 C5 H5 104.7 . . ?
C4 C5 H5 104.7 . . ?
C3 C4 C18 109.0(3) . . ?
C3 C4 C19 109.9(3) . . ?
C18 C4 C19 104.0(3) . . ?
C3 C4 C5 108.9(3) . . ?
C18 C4 C5 110.5(3) . . ?
C19 C4 C5 114.4(3) . . ?
O2 C18 C4 114.9(3) . . ?
O2 C18 H18A 108.5 . . ?
C4 C18 H18A 108.5 . . ?
O2 C18 H18B 108.5 . . ?
C4 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C4' C19' H19A 109.5 . . ?
C4' C19' H19B 109.5 . . ?
H19A C19' H19B 109.5 . . ?
C4' C19' H19C 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 109.5 . . ?
C10' C20' H20A 109.5 . . ?
C10' C20' H20B 109.5 . . ?
H20A C20' H20B 109.5 . . ?
C10' C20' H20C 109.5 . . ?
H20A C20' H20C 109.5 . . ?
H20B C20' H20C 109.5 . . ?
C17' C8' C7' 121.4(4) . . ?
C17' C8' C9' 125.0(4) . . ?
C7' C8' C9' 113.7(3) . . ?
C8' C17' H17A 120.0 . . ?
C8' C17' H17B 120.0 . . ?
H17A C17' H17B 120.0 . . ?
C8' C7' C6' 112.4(4) . . ?
C8' C7' H7'1 109.1 . . ?
C6' C7' H7'1 109.1 . . ?
C8' C7' H7'2 109.1 . . ?
C6' C7' H7'2 109.1 . . ?
H7'1 C7' H7'2 107.9 . . ?
C7' C6' C5' 111.0(3) . . ?
C7' C6' H6'1 109.4 . . ?
C5' C6' H6'1 109.4 . . ?
C7' C6' H6'2 109.4 . . ?
C5' C6' H6'2 109.4 . . ?
H6'1 C6' H6'2 108.0 . . ?
C10 C20 H20D 109.5 . . ?
C10 C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C10 C20 H20F 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C2 C1 C10 113.3(3) . . ?
C2 C1 H1A 108.9 . . ?
C10 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C10 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 110.7(3) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C4 113.1(3) . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C6 C7 110.7(3) . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 112.2(3) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C17 C8 C7 121.9(4) . . ?
C17 C8 C9 125.6(4) . . ?
C7 C8 C9 112.4(4) . . ?
C8 C17 H17C 120.0 . . ?
C8 C17 H17D 120.0 . . ?
H17C C17 H17D 120.0 . . ?
C4 C19 H19D 109.5 . . ?
C4 C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C4 C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C14 C13 C16 121.2(4) . . ?
C14 C13 C12 121.7(4) . . ?
C16 C13 C12 117.1(4) . . ?
C13 C14 C15 124.9(4) . . ?
C13 C14 H14 117.5 . . ?
C15 C14 H14 117.5 . . ?
C14 C15 C16' 113.5(4) . . ?
C14 C15 H15A 108.9 . . ?
C16' C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16' C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16' C13' 112.0(4) . . ?
C15 C16' H16A 109.2 . . ?
C13' C16' H16A 109.2 . . ?
C15 C16' H16B 109.2 . . ?
C13' C16' H16B 109.2 . . ?
H16A C16' H16B 107.9 . . ?
C13 C16 H16C 109.5 . . ?
C13 C16 H16D 109.5 . . ?
H16C C16 H16D 109.5 . . ?
C13 C16 H16E 109.5 . . ?
H16C C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
C15' C14' C13' 127.9(5) . . ?
C15' C14' H14' 116.1 . . ?
C13' C14' H14' 116.1 . . ?
C14' C15' H15C 120.0 . . ?
C14' C15' H15D 120.0 . . ?
H15C C15' H15D 120.0 . . ?
C2' C1' C10' 113.7(4) . . ?
C2' C1' H1'1 108.8 . . ?
C10' C1' H1'1 108.8 . . ?
C2' C1' H1'2 108.8 . . ?
C10' C1' H1'2 108.8 . . ?
H1'1 C1' H1'2 107.7 . . ?
C1' C2' C3' 110.4(4) . . ?
C1' C2' H2'1 109.6 . . ?
C3' C2' H2'1 109.6 . . ?
C1' C2' H2'2 109.6 . . ?
C3' C2' H2'2 109.6 . . ?
H2'1 C2' H2'2 108.1 . . ?
C2' C3' C4' 112.1(4) . . ?
C2' C3' H3'1 109.2 . . ?
C4' C3' H3'1 109.2 . . ?
C2' C3' H3'2 109.2 . . ?
C4' C3' H3'2 109.2 . . ?
H3'1 C3' H3'2 107.9 . . ?
O4 C41 C42 114.0(3) . . ?
O4 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
O4 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C71 C42 C70 110.8(3) . . ?
C71 C42 C41 104.1(3) . . ?
C70 C42 C41 107.3(3) . . ?
C71 C42 C43 115.4(3) . . ?
C70 C42 C43 109.4(3) . . ?
C41 C42 C43 109.5(3) . . ?
C72 C43 C42 112.4(3) . . ?
C72 C43 C44 113.1(3) . . ?
C42 C43 C44 115.0(3) . . ?
C72 C43 H43 105.1 . . ?
C42 C43 H43 105.1 . . ?
C44 C43 H43 105.1 . . ?
C67 C44 C68 110.2(3) . . ?
C67 C44 C43 114.3(3) . . ?
C68 C44 C43 107.7(3) . . ?
C67 C44 C45 108.8(3) . . ?
C68 C44 C45 109.8(3) . . ?
C43 C44 C45 105.9(3) . . ?
C74 C45 C46 115.1(3) . . ?
C74 C45 C44 107.8(3) . . ?
C46 C45 C44 114.3(3) . . ?
C74 C45 H45 106.4 . . ?
C46 C45 H45 106.4 . . ?
C44 C45 H45 106.4 . . ?
C45 C46 C47 117.3(3) . . ?
C45 C46 H46A 108.0 . . ?
C47 C46 H46A 108.0 . . ?
C45 C46 H46B 108.0 . . ?
C47 C46 H46B 108.0 . . ?
H46A C46 H46B 107.2 . . ?
C65 C47 C48 110.9(3) . . ?
C65 C47 C46 108.1(3) . . ?
C48 C47 C46 114.6(3) . . ?
C65 C47 H47 107.7 . . ?
C48 C47 H47 107.7 . . ?
C46 C47 H47 107.7 . . ?
C60 C48 C49 109.7(3) . . ?
C60 C48 C62 107.9(4) . . ?
C49 C48 C62 106.1(3) . . ?
C60 C48 C47 112.0(3) . . ?
C49 C48 C47 111.6(3) . . ?
C62 C48 C47 109.3(3) . . ?
C50 C49 C48 129.4(4) . . ?
C50 C49 H49 115.3 . . ?
C48 C49 H49 115.3 . . ?
C49 C50 C51 122.9(4) . . ?
C49 C50 H50 118.5 . . ?
C51 C50 H50 118.5 . . ?
C50 C51 C59 112.1(3) . . ?
C50 C51 C52 113.1(3) . . ?
C59 C51 C52 110.9(3) . . ?
C50 C51 H51 106.7 . . ?
C59 C51 H51 106.7 . . ?
C52 C51 H51 106.7 . . ?
C79 C52 C76 110.4(4) . . ?
C79 C52 C51 109.3(3) . . ?
C76 C52 C51 108.6(3) . . ?
C79 C52 C53 114.7(3) . . ?
C76 C52 C53 108.5(3) . . ?
C51 C52 C53 105.1(3) . . ?
C57 C53 C54 112.7(3) . . ?
C57 C53 C52 110.9(3) . . ?
C54 C53 C52 116.6(3) . . ?
C57 C53 H53 105.2 . . ?
C54 C53 H53 105.2 . . ?
C52 C53 H53 105.2 . . ?
C56 C54 C55 107.0(3) . . ?
C56 C54 C53 115.7(3) . . ?
C55 C54 C53 109.1(3) . . ?
C56 C54 C78 110.4(4) . . ?
C55 C54 C78 105.7(3) . . ?
C53 C54 C78 108.4(3) . . ?
O5 C55 O6 122.5(3) . . ?
O5 C55 C54 123.4(4) . . ?
O6 C55 C54 114.0(3) . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C53 111.3(3) . . ?
C58 C57 H57A 109.4 . . ?
C53 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C53 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C57 112.4(3) . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C80 C59 C58 121.7(4) . . ?
C80 C59 C51 124.8(4) . . ?
C58 C59 C51 113.5(3) . . ?
C61 C60 C48 127.6(4) . . ?
C61 C60 H60 116.2 . . ?
C48 C60 H60 116.2 . . ?
C60 C61 H61A 120.0 . . ?
C60 C61 H61B 120.0 . . ?
H61A C61 H61B 120.0 . . ?
C63 C62 C48 111.8(4) . . ?
C63 C62 H62A 109.3 . . ?
C48 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
C48 C62 H62B 109.3 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C62 112.6(4) . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C65 C64 C63 124.3(4) . . ?
C65 C64 H64 117.8 . . ?
C63 C64 H64 117.8 . . ?
C64 C65 C47 123.1(4) . . ?
C64 C65 C66 119.6(4) . . ?
C47 C65 C66 117.3(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C44 C67 H67A 109.5 . . ?
C44 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C44 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C44 C68 C69 112.6(3) . . ?
C44 C68 H68A 109.1 . . ?
C69 C68 H68A 109.1 . . ?
C44 C68 H68B 109.1 . . ?
C69 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
C70 C69 C68 111.0(3) . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
C68 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C69 C70 C42 113.4(3) . . ?
C69 C70 H70A 108.9 . . ?
C42 C70 H70A 108.9 . . ?
C69 C70 H70B 108.9 . . ?
C42 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C42 C71 H71A 109.5 . . ?
C42 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C42 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C43 C72 C73 111.8(3) . . ?
C43 C72 H72A 109.3 . . ?
C73 C72 H72A 109.3 . . ?
C43 C72 H72B 109.3 . . ?
C73 C72 H72B 109.3 . . ?
H72A C72 H72B 107.9 . . ?
C74 C73 C72 109.9(3) . . ?
C74 C73 H73A 109.7 . . ?
C72 C73 H73A 109.7 . . ?
C74 C73 H73B 109.7 . . ?
C72 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C75 C74 C73 122.1(4) . . ?
C75 C74 C45 125.5(4) . . ?
C73 C74 C45 112.0(3) . . ?
C74 C75 H75A 120.0 . . ?
C74 C75 H75B 120.0 . . ?
H75A C75 H75B 120.0 . . ?
C77 C76 C52 113.3(4) . . ?
C77 C76 H76A 108.9 . . ?
C52 C76 H76A 108.9 . . ?
C77 C76 H76B 108.9 . . ?
C52 C76 H76B 108.9 . . ?
H76A C76 H76B 107.7 . . ?
C78 C77 C76 110.7(4) . . ?
C78 C77 H77A 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C77 C78 C54 112.0(4) . . ?
C77 C78 H78A 109.2 . . ?
C54 C78 H78A 109.2 . . ?
C77 C78 H78B 109.2 . . ?
C54 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C52 C79 H79A 109.5 . . ?
C52 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C52 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C59 C80 H80A 120.0 . . ?
C59 C80 H80B 120.0 . . ?
H80A C80 H80B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C18' C4' C19' 5.9(6) . . . . ?
O1 C18' C4' C19' -177.5(4) . . . . ?
O3 C18' C4' C3' -113.8(6) . . . . ?
O1 C18' C4' C3' 62.8(5) . . . . ?
O3 C18' C4' C5' 130.1(5) . . . . ?
O1 C18' C4' C5' -53.3(5) . . . . ?
C19' C4' C5' C6' 58.2(5) . . . . ?
C18' C4' C5' C6' -60.5(4) . . . . ?
C3' C4' C5' C6' -176.3(3) . . . . ?
C19' C4' C5' C10' -72.1(5) . . . . ?
C18' C4' C5' C10' 169.2(4) . . . . ?
C3' C4' C5' C10' 53.3(4) . . . . ?
C6' C5' C10' C1' 177.5(4) . . . . ?
C4' C5' C10' C1' -51.5(5) . . . . ?
C6' C5' C10' C20' -58.5(5) . . . . ?
C4' C5' C10' C20' 72.4(5) . . . . ?
C6' C5' C10' C9' 60.9(4) . . . . ?
C4' C5' C10' C9' -168.2(3) . . . . ?
C1' C10' C9' C8' -175.6(3) . . . . ?
C20' C10' C9' C8' 63.6(4) . . . . ?
C5' C10' C9' C8' -59.0(4) . . . . ?
C1' C10' C9' C11' 56.6(4) . . . . ?
C20' C10' C9' C11' -64.2(4) . . . . ?
C5' C10' C9' C11' 173.3(3) . . . . ?
C8' C9' C11' C12' 107.8(5) . . . . ?
C10' C9' C11' C12' -125.2(4) . . . . ?
C9' C11' C12' C13' -176.6(4) . . . . ?
C11' C12' C13' C14' -119.1(5) . . . . ?
C11' C12' C13' C16' 120.9(5) . . . . ?
C11' C12' C13' C12 1.5(6) . . . . ?
C14' C13' C12 C13 -177.0(3) . . . . ?
C12' C13' C12 C13 65.9(4) . . . . ?
C16' C13' C12 C13 -51.9(4) . . . . ?
C14' C13' C12 C11 -56.5(5) . . . . ?
C12' C13' C12 C11 -173.6(3) . . . . ?
C16' C13' C12 C11 68.6(4) . . . . ?
C13 C12 C11 C9 -158.5(4) . . . . ?
C13' C12 C11 C9 78.8(5) . . . . ?
C12 C11 C9 C8 64.2(4) . . . . ?
C12 C11 C9 C10 -170.5(3) . . . . ?
C8 C9 C10 C1 -178.2(3) . . . . ?
C11 C9 C10 C1 53.2(4) . . . . ?
C8 C9 C10 C20 61.4(4) . . . . ?
C11 C9 C10 C20 -67.2(4) . . . . ?
C8 C9 C10 C5 -61.6(4) . . . . ?
C11 C9 C10 C5 169.8(3) . . . . ?
C1 C10 C5 C6 177.5(3) . . . . ?
C20 C10 C5 C6 -59.7(4) . . . . ?
C9 C10 C5 C6 60.1(4) . . . . ?
C1 C10 C5 C4 -50.4(4) . . . . ?
C20 C10 C5 C4 72.3(4) . . . . ?
C9 C10 C5 C4 -167.8(3) . . . . ?
C6 C5 C4 C3 -178.3(3) . . . . ?
C10 C5 C4 C3 49.8(4) . . . . ?
C6 C5 C4 C18 -58.6(4) . . . . ?
C10 C5 C4 C18 169.5(3) . . . . ?
C6 C5 C4 C19 58.3(4) . . . . ?
C10 C5 C4 C19 -73.6(4) . . . . ?
C3 C4 C18 O2 69.2(4) . . . . ?
C19 C4 C18 O2 -173.7(3) . . . . ?
C5 C4 C18 O2 -50.4(5) . . . . ?
C11' C9' C8' C17' 3.5(7) . . . . ?
C10' C9' C8' C17' -124.6(5) . . . . ?
C11' C9' C8' C7' -175.8(4) . . . . ?
C10' C9' C8' C7' 56.2(5) . . . . ?
C17' C8' C7' C6' 129.8(5) . . . . ?
C9' C8' C7' C6' -50.9(5) . . . . ?
C8' C7' C6' C5' 50.9(4) . . . . ?
C4' C5' C6' C7' 169.7(3) . . . . ?
C10' C5' C6' C7' -58.1(4) . . . . ?
C20 C10 C1 C2 -71.3(4) . . . . ?
C5 C10 C1 C2 53.8(4) . . . . ?
C9 C10 C1 C2 169.0(3) . . . . ?
C10 C1 C2 C3 -59.0(4) . . . . ?
C1 C2 C3 C4 57.9(4) . . . . ?
C18 C4 C3 C2 -172.8(3) . . . . ?
C19 C4 C3 C2 73.9(4) . . . . ?
C5 C4 C3 C2 -52.2(4) . . . . ?
C10 C5 C6 C7 -54.9(4) . . . . ?
C4 C5 C6 C7 171.4(3) . . . . ?
C5 C6 C7 C8 50.8(5) . . . . ?
C6 C7 C8 C17 121.7(4) . . . . ?
C6 C7 C8 C9 -55.7(4) . . . . ?
C11 C9 C8 C17 12.2(5) . . . . ?
C10 C9 C8 C17 -115.8(4) . . . . ?
C11 C9 C8 C7 -170.5(3) . . . . ?
C10 C9 C8 C7 61.5(4) . . . . ?
C13' C12 C13 C14 26.4(5) . . . . ?
C11 C12 C13 C14 -99.3(4) . . . . ?
C13' C12 C13 C16 -154.0(3) . . . . ?
C11 C12 C13 C16 80.2(4) . . . . ?
C16 C13 C14 C15 174.7(4) . . . . ?
C12 C13 C14 C15 -5.7(6) . . . . ?
C13 C14 C15 C16' 11.3(6) . . . . ?
C14 C15 C16' C13' -38.4(5) . . . . ?
C14' C13' C16' C15 -176.6(3) . . . . ?
C12' C13' C16' C15 -61.9(4) . . . . ?
C12 C13' C16' C15 59.4(4) . . . . ?
C12' C13' C14' C15' -110.3(5) . . . . ?
C16' C13' C14' C15' 5.3(6) . . . . ?
C12 C13' C14' C15' 128.3(5) . . . . ?
C20' C10' C1' C2' -73.3(4) . . . . ?
C5' C10' C1' C2' 52.4(5) . . . . ?
C9' C10' C1' C2' 167.0(3) . . . . ?
C10' C1' C2' C3' -57.3(5) . . . . ?
C1' C2' C3' C4' 58.7(6) . . . . ?
C19' C4' C3' C2' 72.2(5) . . . . ?
C18' C4' C3' C2' -171.2(4) . . . . ?
C5' C4' C3' C2' -55.6(5) . . . . ?
O4 C41 C42 C71 -176.4(3) . . . . ?
O4 C41 C42 C70 66.1(4) . . . . ?
O4 C41 C42 C43 -52.5(4) . . . . ?
C71 C42 C43 C72 58.6(4) . . . . ?
C70 C42 C43 C72 -175.8(3) . . . . ?
C41 C42 C43 C72 -58.5(4) . . . . ?
C71 C42 C43 C44 -72.7(4) . . . . ?
C70 C42 C43 C44 52.9(4) . . . . ?
C41 C42 C43 C44 170.2(3) . . . . ?
C72 C43 C44 C67 -62.6(4) . . . . ?
C42 C43 C44 C67 68.4(4) . . . . ?
C72 C43 C44 C68 174.7(3) . . . . ?
C42 C43 C44 C68 -54.3(4) . . . . ?
C72 C43 C44 C45 57.2(4) . . . . ?
C42 C43 C44 C45 -171.8(3) . . . . ?
C67 C44 C45 C74 61.9(4) . . . . ?
C68 C44 C45 C74 -177.5(3) . . . . ?
C43 C44 C45 C74 -61.5(4) . . . . ?
C67 C44 C45 C46 -67.4(4) . . . . ?
C68 C44 C45 C46 53.3(4) . . . . ?
C43 C44 C45 C46 169.3(3) . . . . ?
C74 C45 C46 C47 61.5(4) . . . . ?
C44 C45 C46 C47 -173.1(3) . . . . ?
C45 C46 C47 C65 -151.1(4) . . . . ?
C45 C46 C47 C48 84.7(4) . . . . ?
C65 C47 C48 C60 -167.9(3) . . . . ?
C46 C47 C48 C60 -45.2(5) . . . . ?
C65 C47 C48 C49 68.6(4) . . . . ?
C46 C47 C48 C49 -168.7(3) . . . . ?
C65 C47 C48 C62 -48.4(4) . . . . ?
C46 C47 C48 C62 74.3(4) . . . . ?
C60 C48 C49 C50 -125.6(5) . . . . ?
C62 C48 C49 C50 118.1(5) . . . . ?
C47 C48 C49 C50 -0.8(6) . . . . ?
C48 C49 C50 C51 -175.0(4) . . . . ?
C49 C50 C51 C59 116.7(5) . . . . ?
C49 C50 C51 C52 -117.0(5) . . . . ?
C50 C51 C52 C79 -63.8(4) . . . . ?
C59 C51 C52 C79 63.1(4) . . . . ?
C50 C51 C52 C76 56.7(4) . . . . ?
C59 C51 C52 C76 -176.4(3) . . . . ?
C50 C51 C52 C53 172.6(3) . . . . ?
C59 C51 C52 C53 -60.4(4) . . . . ?
C79 C52 C53 C57 -57.4(5) . . . . ?
C76 C52 C53 C57 178.7(4) . . . . ?
C51 C52 C53 C57 62.7(4) . . . . ?
C79 C52 C53 C54 73.4(5) . . . . ?
C76 C52 C53 C54 -50.5(5) . . . . ?
C51 C52 C53 C54 -166.5(3) . . . . ?
C57 C53 C54 C56 57.0(4) . . . . ?
C52 C53 C54 C56 -73.0(4) . . . . ?
C57 C53 C54 C55 -63.7(4) . . . . ?
C52 C53 C54 C55 166.3(3) . . . . ?
C57 C53 C54 C78 -178.4(3) . . . . ?
C52 C53 C54 C78 51.7(4) . . . . ?
C56 C54 C55 O5 23.9(5) . . . . ?
C53 C54 C55 O5 149.8(4) . . . . ?
C78 C54 C55 O5 -93.7(5) . . . . ?
C56 C54 C55 O6 -159.7(4) . . . . ?
C53 C54 C55 O6 -33.8(5) . . . . ?
C78 C54 C55 O6 82.6(4) . . . . ?
C54 C53 C57 C58 168.2(3) . . . . ?
C52 C53 C57 C58 -59.0(4) . . . . ?
C53 C57 C58 C59 50.5(4) . . . . ?
C57 C58 C59 C80 131.1(5) . . . . ?
C57 C58 C59 C51 -49.5(5) . . . . ?
C50 C51 C59 C80 3.0(7) . . . . ?
C52 C51 C59 C80 -124.6(5) . . . . ?
C50 C51 C59 C58 -176.3(3) . . . . ?
C52 C51 C59 C58 56.1(5) . . . . ?
C49 C48 C60 C61 18.9(6) . . . . ?
C62 C48 C60 C61 134.0(5) . . . . ?
C47 C48 C60 C61 -105.7(5) . . . . ?
C60 C48 C62 C63 -177.6(3) . . . . ?
C49 C48 C62 C63 -60.0(4) . . . . ?
C47 C48 C62 C63 60.4(4) . . . . ?
C48 C62 C63 C64 -42.0(4) . . . . ?
C62 C63 C64 C65 13.5(5) . . . . ?
C63 C64 C65 C47 -3.4(6) . . . . ?
C63 C64 C65 C66 174.5(3) . . . . ?
C48 C47 C65 C64 21.5(5) . . . . ?
C46 C47 C65 C64 -104.9(4) . . . . ?
C48 C47 C65 C66 -156.4(3) . . . . ?
C46 C47 C65 C66 77.3(4) . . . . ?
C67 C44 C68 C69 -69.9(4) . . . . ?
C43 C44 C68 C69 55.3(4) . . . . ?
C45 C44 C68 C69 170.2(3) . . . . ?
C44 C68 C69 C70 -57.5(4) . . . . ?
C68 C69 C70 C42 55.4(4) . . . . ?
C71 C42 C70 C69 76.0(4) . . . . ?
C41 C42 C70 C69 -170.9(3) . . . . ?
C43 C42 C70 C69 -52.2(4) . . . . ?
C42 C43 C72 C73 174.5(3) . . . . ?
C44 C43 C72 C73 -53.2(4) . . . . ?
C43 C72 C73 C74 51.7(4) . . . . ?
C72 C73 C74 C75 114.5(4) . . . . ?
C72 C73 C74 C45 -59.4(4) . . . . ?
C46 C45 C74 C75 20.8(5) . . . . ?
C44 C45 C74 C75 -108.0(4) . . . . ?
C46 C45 C74 C73 -165.5(3) . . . . ?
C44 C45 C74 C73 65.7(4) . . . . ?
C79 C52 C76 C77 -74.4(4) . . . . ?
C51 C52 C76 C77 165.8(3) . . . . ?
C53 C52 C76 C77 52.1(5) . . . . ?
C52 C76 C77 C78 -58.3(6) . . . . ?
C76 C77 C78 C54 58.8(6) . . . . ?
C56 C54 C78 C77 73.4(5) . . . . ?
C55 C54 C78 C77 -171.2(4) . . . . ?
C53 C54 C78 C77 -54.3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C41 H41B O5 0.97 2.62 3.198(5) 118.8 1_455
O6 H6 O2 0.82 1.92 2.699(4) 158.0 .
O4 H4 O2 0.82 2.03 2.787(4) 152.7 1_455
O2 H2 O1S 0.82 1.84 2.654(4) 169.5 1_655
O1 H1 O4 0.82 1.85 2.643(4) 163.4 .
O1S H1SB O5 0.91 1.94 2.849(4) 172.6 1_465
O1S H1SA O3 0.98 1.84 2.792(4) 164.3 1_565
C41 H41B O5 0.97 2.62 3.198(5) 118.8 1_455
O6 H6 O2 0.82 1.92 2.699(4) 158.0 .
O4 H4 O2 0.82 2.03 2.787(4) 152.7 1_455
O2 H2 O1S 0.82 1.84 2.654(4) 169.5 1_655
O1 H1 O4 0.82 1.85 2.643(4) 163.4 .
O1S H1SB O5 0.91 1.94 2.849(4) 172.6 1_465
O1S H1SA O3 0.98 1.84 2.792(4) 164.3 1_565
O1S H1SA O3 0.98 1.84 2.792(4) 164.3 1_565
O1S H1SB O5 0.91 1.94 2.849(4) 172.6 1_465
O1 H1 O4 0.82 1.85 2.643(4) 163.4 .
O2 H2 O1S 0.82 1.84 2.654(4) 169.5 1_655
O4 H4 O2 0.82 2.03 2.787(4) 152.7 1_455
O6 H6 O2 0.82 1.92 2.699(4) 158.0 .
C41 H41B O5 0.97 2.62 3.198(5) 118.8 1_455

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_fwf202_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2051450'
loop_
_audit_author_name
_audit_author_address
'Xing-de Wu'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2021-08-08 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         'C20 H28 O3'
_chemical_formula_sum            'C20 H28 O3'
_chemical_formula_weight         316.42

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           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_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, -z'
'-x, y, -z+1/2'
'-x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.8961(3)
_cell_length_b                   10.7470(4)
_cell_length_c                   36.9444(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3532.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8437
_cell_measurement_theta_min      4.79
_cell_measurement_theta_max      68.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   0.3772
_exptl_transmission_factor_max   0.5214
_exptl_crystal_size_max          0.585
_exptl_crystal_size_mid          0.570
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.618
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.871
_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            10155
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         4.788
_diffrn_reflns_theta_max         69.086
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             3084
_reflns_number_gt                3049
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_max     0.899
_reflns_Friedel_fraction_full    0.926

_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)+(0.0434P)²+1.5102P] 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 1243 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3084
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.09659(16) 0.83303(12) 0.49467(3) 0.0260(3) Uani 1 1 d . . . . .
H1 H 0.1199 0.8980 0.4834 0.039 Uiso 1 1 calc R U . . .
O2 O 0.06662(15) 0.81691(13) 0.76174(3) 0.0247(3) Uani 1 1 d . . . . .
O3 O 0.13470(17) 0.95719(12) 0.54187(3) 0.0278(3) Uani 1 1 d . . . . .
C18 C 0.0970(2) 0.85578(17) 0.52952(5) 0.0208(4) Uani 1 1 d . . . . .
C4 C 0.0430(2) 0.74989(17) 0.55389(5) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.1679(2) 0.73327(16) 0.58317(4) 0.0187(4) Uani 1 1 d . . . . .
H5 H 0.1940 0.8197 0.5910 0.022 Uiso 1 1 calc R U . . .
C10 C 0.1219(2) 0.66461(16) 0.61864(5) 0.0191(4) Uani 1 1 d . . . . .
C9 C 0.2529(2) 0.69334(17) 0.64603(5) 0.0205(4) Uani 1 1 d . . . . .
H9 H 0.2651 0.7858 0.6461 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2148(2) 0.65727(18) 0.68435(5) 0.0234(4) Uani 1 1 d . . . . .
H11 H 0.1986 0.5719 0.6897 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2029(2) 0.73912(18) 0.71071(5) 0.0254(4) Uani 1 1 d . . . . .
H12 H 0.2227 0.8232 0.7044 0.030 Uiso 1 1 calc R U . . .
C13 C 0.1616(2) 0.71553(18) 0.74982(5) 0.0266(4) Uani 1 1 d . . . . .
C14 C 0.3005(3) 0.7237(2) 0.77298(5) 0.0317(5) Uani 1 1 d . . . . .
H14 H 0.3806 0.6690 0.7670 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3224(3) 0.7985(2) 0.80045(5) 0.0312(5) Uani 1 1 d . . . . .
H15A H 0.2458 0.8551 0.8075 0.037 Uiso 1 1 calc R U . . .
H15B H 0.4148 0.7961 0.8133 0.037 Uiso 1 1 calc R U . . .
C3 C -0.1022(2) 0.79996(18) 0.57208(5) 0.0241(4) Uani 1 1 d . . . . .
H3A H -0.0851 0.8868 0.5800 0.029 Uiso 1 1 calc R U . . .
H3B H -0.1846 0.8005 0.5541 0.029 Uiso 1 1 calc R U . . .
C2 C -0.1497(2) 0.72182(18) 0.60466(5) 0.0247(4) Uani 1 1 d . . . . .
H2A H -0.2423 0.7571 0.6154 0.030 Uiso 1 1 calc R U . . .
H2B H -0.1718 0.6358 0.5967 0.030 Uiso 1 1 calc R U . . .
C1 C -0.0253(2) 0.71982(18) 0.63300(5) 0.0229(4) Uani 1 1 d . . . . .
H1A H -0.0593 0.6704 0.6541 0.028 Uiso 1 1 calc R U . . .
H1B H -0.0064 0.8059 0.6414 0.028 Uiso 1 1 calc R U . . .
C19 C 0.0094(2) 0.63287(18) 0.53155(5) 0.0247(4) Uani 1 1 d . . . . .
H19A H -0.0634 0.6530 0.5125 0.037 Uiso 1 1 calc R U . . .
H19B H -0.0324 0.5683 0.5474 0.037 Uiso 1 1 calc R U . . .
H19C H 0.1025 0.6024 0.5205 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3135(2) 0.68023(18) 0.56743(5) 0.0215(4) Uani 1 1 d . . . . .
H6A H 0.3409 0.7272 0.5453 0.026 Uiso 1 1 calc R U . . .
H6B H 0.2975 0.5922 0.5605 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4423(2) 0.68824(19) 0.59488(5) 0.0230(4) Uani 1 1 d . . . . .
H7A H 0.5287 0.6393 0.5857 0.028 Uiso 1 1 calc R U . . .
H7B H 0.4750 0.7760 0.5970 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3998(2) 0.64087(17) 0.63188(5) 0.0214(4) Uani 1 1 d . . . . .
C17 C 0.4869(2) 0.56308(19) 0.65030(5) 0.0268(4) Uani 1 1 d . . . . .
H17A H 0.5793 0.5355 0.6402 0.032 Uiso 1 1 calc R U . . .
H17B H 0.4568 0.5350 0.6736 0.032 Uiso 1 1 calc R U . . .
C20 C 0.1040(2) 0.52307(16) 0.61469(5) 0.0219(4) Uani 1 1 d . . . . .
H20A H 0.0856 0.4861 0.6385 0.033 Uiso 1 1 calc R U . . .
H20B H 0.1961 0.4878 0.6043 0.033 Uiso 1 1 calc R U . . .
H20C H 0.0189 0.5050 0.5987 0.033 Uiso 1 1 calc R U . . .
C16 C 0.0796(3) 0.59333(18) 0.75765(5) 0.0291(5) Uani 1 1 d . . . . .
H16A H 0.1368 0.5235 0.7469 0.035 Uiso 1 1 calc R U . . .
H16B H 0.0751 0.5801 0.7841 0.035 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 C18 1.310(2) . ?
O1 H1 0.8400 . ?
O2 C13 1.448(2) . ?
O2 O2 1.469(3) 3_556 ?
O3 C18 1.228(2) . ?
C18 C4 1.529(2) . ?
C4 C19 1.534(2) . ?
C4 C3 1.552(3) . ?
C4 C5 1.561(2) . ?
C5 C6 1.530(3) . ?
C5 C10 1.558(2) . ?
C5 H5 1.0000 . ?
C10 C1 1.532(2) . ?
C10 C20 1.536(3) . ?
C10 C9 1.574(2) . ?
C9 C11 1.506(2) . ?
C9 C8 1.517(3) . ?
C9 H9 1.0000 . ?
C11 C12 1.317(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.512(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.506(3) . ?
C13 C16 1.530(3) . ?
C14 C15 1.309(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9500 . ?
C15 H15B 0.9500 . ?
C3 C2 1.527(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 C1 1.524(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 C7 1.533(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.507(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C17 1.327(3) . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 C16 1.524(5) 3_556 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 O1 H1 109.5 . . ?
C13 O2 O2 106.95(12) . 3_556 ?
O3 C18 O1 122.08(17) . . ?
O3 C18 C4 121.85(16) . . ?
O1 C18 C4 116.04(15) . . ?
C18 C4 C19 110.77(14) . . ?
C18 C4 C3 104.98(14) . . ?
C19 C4 C3 110.82(16) . . ?
C18 C4 C5 105.64(14) . . ?
C19 C4 C5 114.69(15) . . ?
C3 C4 C5 109.38(14) . . ?
C6 C5 C4 112.45(14) . . ?
C6 C5 C10 111.41(14) . . ?
C4 C5 C10 116.76(15) . . ?
C6 C5 H5 105.0 . . ?
C4 C5 H5 105.0 . . ?
C10 C5 H5 105.0 . . ?
C1 C10 C20 109.12(15) . . ?
C1 C10 C5 109.37(14) . . ?
C20 C10 C5 114.60(14) . . ?
C1 C10 C9 109.52(14) . . ?
C20 C10 C9 109.40(14) . . ?
C5 C10 C9 104.69(14) . . ?
C11 C9 C8 114.98(16) . . ?
C11 C9 C10 112.77(16) . . ?
C8 C9 C10 110.09(14) . . ?
C11 C9 H9 106.1 . . ?
C8 C9 H9 106.1 . . ?
C10 C9 H9 106.1 . . ?
C12 C11 C9 122.77(17) . . ?
C12 C11 H11 118.6 . . ?
C9 C11 H11 118.6 . . ?
C11 C12 C13 127.90(18) . . ?
C11 C12 H12 116.1 . . ?
C13 C12 H12 116.1 . . ?
O2 C13 C14 105.20(15) . . ?
O2 C13 C12 107.84(15) . . ?
C14 C13 C12 109.51(17) . . ?
O2 C13 C16 108.05(16) . . ?
C14 C13 C16 109.53(16) . . ?
C12 C13 C16 116.14(16) . . ?
C15 C14 C13 126.8(2) . . ?
C15 C14 H14 116.6 . . ?
C13 C14 H14 116.6 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
C2 C3 C4 112.38(15) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C1 C2 C3 110.39(16) . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C1 C10 112.85(15) . . ?
C2 C1 H1A 109.0 . . ?
C10 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C10 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C6 C7 111.14(14) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 113.17(15) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C17 C8 C7 122.10(18) . . ?
C17 C8 C9 124.09(18) . . ?
C7 C8 C9 113.79(16) . . ?
C8 C17 H17A 120.0 . . ?
C8 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C16 C13 111.89(12) 3_556 . ?
C16 C16 H16A 109.2 3_556 . ?
C13 C16 H16A 109.2 . . ?
C16 C16 H16B 109.2 3_556 . ?
C13 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C18 C4 C19 -177.72(18) . . . . ?
O1 C18 C4 C19 4.1(2) . . . . ?
O3 C18 C4 C3 62.6(2) . . . . ?
O1 C18 C4 C3 -115.56(17) . . . . ?
O3 C18 C4 C5 -53.0(2) . . . . ?
O1 C18 C4 C5 128.87(16) . . . . ?
C18 C4 C5 C6 -69.23(18) . . . . ?
C19 C4 C5 C6 53.1(2) . . . . ?
C3 C4 C5 C6 178.25(14) . . . . ?
C18 C4 C5 C10 160.17(14) . . . . ?
C19 C4 C5 C10 -77.5(2) . . . . ?
C3 C4 C5 C10 47.7(2) . . . . ?
C6 C5 C10 C1 -179.23(15) . . . . ?
C4 C5 C10 C1 -48.1(2) . . . . ?
C6 C5 C10 C20 -56.4(2) . . . . ?
C4 C5 C10 C20 74.7(2) . . . . ?
C6 C5 C10 C9 63.50(17) . . . . ?
C4 C5 C10 C9 -165.42(14) . . . . ?
C1 C10 C9 C11 51.0(2) . . . . ?
C20 C10 C9 C11 -68.59(19) . . . . ?
C5 C10 C9 C11 168.14(14) . . . . ?
C1 C10 C9 C8 -179.15(15) . . . . ?
C20 C10 C9 C8 61.30(19) . . . . ?
C5 C10 C9 C8 -61.97(17) . . . . ?
C8 C9 C11 C12 116.8(2) . . . . ?
C10 C9 C11 C12 -115.8(2) . . . . ?
C9 C11 C12 C13 178.28(19) . . . . ?
O2 O2 C13 C14 176.64(14) 3_556 . . . ?
O2 O2 C13 C12 59.84(18) 3_556 . . . ?
O2 O2 C13 C16 -66.43(17) 3_556 . . . ?
C11 C12 C13 O2 -141.3(2) . . . . ?
C11 C12 C13 C14 104.7(2) . . . . ?
C11 C12 C13 C16 -20.0(3) . . . . ?
O2 C13 C14 C15 6.5(3) . . . . ?
C12 C13 C14 C15 122.2(2) . . . . ?
C16 C13 C14 C15 -109.4(2) . . . . ?
C18 C4 C3 C2 -164.83(15) . . . . ?
C19 C4 C3 C2 75.53(19) . . . . ?
C5 C4 C3 C2 -51.9(2) . . . . ?
C4 C3 C2 C1 59.2(2) . . . . ?
C3 C2 C1 C10 -60.0(2) . . . . ?
C20 C10 C1 C2 -73.04(19) . . . . ?
C5 C10 C1 C2 53.0(2) . . . . ?
C9 C10 C1 C2 167.23(14) . . . . ?
C4 C5 C6 C7 169.14(15) . . . . ?
C10 C5 C6 C7 -57.59(19) . . . . ?
C5 C6 C7 C8 48.0(2) . . . . ?
C6 C7 C8 C17 132.99(19) . . . . ?
C6 C7 C8 C9 -48.8(2) . . . . ?
C11 C9 C8 C17 3.7(3) . . . . ?
C10 C9 C8 C17 -124.95(19) . . . . ?
C11 C9 C8 C7 -174.45(16) . . . . ?
C10 C9 C8 C7 56.86(19) . . . . ?
O2 C13 C16 C16 51.8(2) . . . 3_556 ?
C14 C13 C16 C16 165.94(18) . . . 3_556 ?
C12 C13 C16 C16 -69.4(2) . . . 3_556 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O3 0.84 1.82 2.6495(18) 169.9 2_576
O1 H1 O3 0.84 1.82 2.6495(18) 169.9 2_576
O1 H1 O3 0.84 1.82 2.6495(18) 169.9 2_576
O1 H1 O3 0.84 1.82 2.6495(18) 169.9 2_576

_refine_diff_density_max         0.168
_refine_diff_density_min         -0.196
_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_cu_fwf199a_0m
_database_code_depnum_ccdc_archive 'CCDC 2051453'
loop_
_audit_author_name
_audit_author_address
'Xing-de Wu'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2021-08-08 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         '3(C40 H60 O3), 2(H2 O)'
_chemical_formula_sum            'C120 H184 O11'
_chemical_formula_weight         1802.66

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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   7.3306(3)
_cell_length_b                   13.0551(5)
_cell_length_c                   29.0818(10)
_cell_angle_alpha                79.290(2)
_cell_angle_beta                 89.420(2)
_cell_angle_gamma                75.423(2)
_cell_volume                     2644.70(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      68.60

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   0.5280
_exptl_transmission_factor_max   0.7532
_exptl_crystal_size_max          0.880
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.539
_shelx_estimated_absorpt_T_min   0.648
_shelx_estimated_absorpt_T_max   0.984
_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            36317
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.095
_diffrn_reflns_theta_max         69.052
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.732
_diffrn_reflns_point_group_measured_fraction_full 0.746
_reflns_number_total             14387
_reflns_number_gt                12863
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.589
_reflns_Friedel_fraction_max     0.542
_reflns_Friedel_fraction_full    0.556

_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)+(0.0897P)²+3.3818P] 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 3732 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14387
_refine_ls_number_parameters     1200
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1883
_refine_ls_wR_factor_gt          0.1806
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
O1S O 0.7683(12) 0.5658(5) 0.0127(2) 0.083(2) Uani 1 1 d . . . . .
O1 O 0.4384(11) 0.7732(6) 0.03283(16) 0.076(2) Uani 1 1 d . . . . .
O2 O 1.0197(5) 0.2526(3) 0.61121(12) 0.0192(8) Uani 1 1 d . . . . .
H2 H 1.1202 0.2126 0.6247 0.029 Uiso 1 1 calc R U . . .
O3 O 0.6490(11) 0.6547(5) 0.08522(18) 0.0692(19) Uani 1 1 d . . . . .
H3 H 0.6803 0.6253 0.0620 0.104 Uiso 1 1 calc R U . . .
C41 C 1.1814(12) -0.1834(8) 0.9406(3) 0.080(3) Uani 1 1 d . . . . .
H41A H 1.2001 -0.1776 0.9066 0.096 Uiso 1 1 calc R U . . .
H41B H 1.2490 -0.1355 0.9519 0.096 Uiso 1 1 calc R U . . .
O5 O 0.3465(5) 1.1119(3) 0.65821(13) 0.0251(9) Uani 1 1 d . . . . .
O6 O 0.5886(5) 0.9790(3) 0.69071(13) 0.0244(8) Uani 1 1 d . . . . .
H6 H 0.6477 1.0131 0.6712 0.037 Uiso 1 1 calc R U . . .
O7 O 0.1439(12) 0.5289(4) -0.00454(17) 0.077(2) Uani 1 1 d . . . . .
H7 H 0.1729 0.5821 -0.0211 0.116 Uiso 1 1 calc R U . . .
O8 O 0.8930(5) 0.1386(3) 0.55933(13) 0.0257(9) Uani 1 1 d . . . . .
H8 H 0.9160 0.1779 0.5772 0.039 Uiso 1 1 calc R U . . .
O9 O 0.7968(5) 0.0572(3) 0.62484(12) 0.0215(8) Uani 1 1 d . . . . .
C18' C 0.5019(15) 0.7402(8) 0.0730(2) 0.063(3) Uani 1 1 d . . . . .
C4' C 0.4299(16) 0.8009(7) 0.1122(2) 0.062(3) Uani 1 1 d . . . . .
C5' C 0.3405(13) 0.7220(6) 0.1477(2) 0.051(2) Uani 1 1 d . . . . .
H5' H 0.4408 0.6528 0.1550 0.062 Uiso 1 1 calc R U . . .
C10' C 0.2900(12) 0.7555(5) 0.1957(2) 0.0445(18) Uani 1 1 d . . . . .
C9' C 0.2506(11) 0.6526(5) 0.2281(2) 0.0423(18) Uani 1 1 d . . . . .
H9' H 0.3669 0.5929 0.2281 0.051 Uiso 1 1 calc R U . . .
C11' C 0.2206(10) 0.6638(5) 0.2784(2) 0.0386(16) Uani 1 1 d . . . . .
H11' H 0.1121 0.7164 0.2846 0.046 Uiso 1 1 calc R U . . .
C12' C 0.3303(9) 0.6078(5) 0.31466(19) 0.0288(13) Uani 1 1 d . . . . .
H12' H 0.4418 0.5570 0.3088 0.035 Uiso 1 1 calc R U . . .
C13' C 0.2915(8) 0.6183(5) 0.36539(19) 0.0258(12) Uani 1 1 d . . . . .
C12 C 0.4612(7) 0.5438(4) 0.39804(18) 0.0215(11) Uani 1 1 d . . . . .
H12 H 0.5790 0.5656 0.3881 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4303(7) 0.5535(4) 0.45008(18) 0.0205(11) Uani 1 1 d . . . . .
H11A H 0.3738 0.6302 0.4513 0.025 Uiso 1 1 calc R U . . .
H11B H 0.3373 0.5128 0.4623 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6070(7) 0.5132(4) 0.48307(17) 0.0186(11) Uani 1 1 d . . . . .
H9 H 0.6740 0.4407 0.4768 0.022 Uiso 1 1 calc R U . . .
C10 C 0.5616(7) 0.4963(4) 0.53701(17) 0.0193(11) Uani 1 1 d . . . . .
C5 C 0.7540(7) 0.4447(4) 0.56516(18) 0.0209(11) Uani 1 1 d . . . . .
H5 H 0.8120 0.3793 0.5517 0.025 Uiso 1 1 calc R U . . .
C4 C 0.7410(7) 0.4011(4) 0.61815(18) 0.0205(11) Uani 1 1 d . . . . .
C18 C 0.9357(7) 0.3315(4) 0.63893(18) 0.0196(11) Uani 1 1 d . . . . .
H18A H 1.0208 0.3789 0.6407 0.024 Uiso 1 1 calc R U . . .
H18B H 0.9211 0.2944 0.6712 0.024 Uiso 1 1 calc R U . . .
C3' C 0.5969(15) 0.8207(7) 0.1377(3) 0.061(2) Uani 1 1 d . . . . .
H3'1 H 0.6978 0.7528 0.1447 0.073 Uiso 1 1 calc R U . . .
H3'2 H 0.6484 0.8748 0.1168 0.073 Uiso 1 1 calc R U . . .
C2' C 0.5421(14) 0.8605(6) 0.1833(2) 0.056(2) Uani 1 1 d . . . . .
H2'1 H 0.6547 0.8708 0.1986 0.067 Uiso 1 1 calc R U . . .
H2'2 H 0.4475 0.9309 0.1765 0.067 Uiso 1 1 calc R U . . .
C1' C 0.4606(13) 0.7795(6) 0.2165(2) 0.050(2) Uani 1 1 d . . . . .
H1'1 H 0.5599 0.7114 0.2253 0.060 Uiso 1 1 calc R U . . .
H1'2 H 0.4240 0.8079 0.2454 0.060 Uiso 1 1 calc R U . . .
C6' C 0.1741(14) 0.6941(6) 0.1256(2) 0.054(2) Uani 1 1 d . . . . .
H6'1 H 0.2086 0.6749 0.0947 0.064 Uiso 1 1 calc R U . . .
H6'2 H 0.0639 0.7575 0.1208 0.064 Uiso 1 1 calc R U . . .
C7' C 0.1229(14) 0.5988(6) 0.1579(2) 0.055(2) Uani 1 1 d . . . . .
H7'1 H 0.0061 0.5872 0.1454 0.066 Uiso 1 1 calc R U . . .
H7'2 H 0.2252 0.5326 0.1582 0.066 Uiso 1 1 calc R U . . .
C8' C 0.0935(13) 0.6183(6) 0.2075(2) 0.0471(19) Uani 1 1 d . . . . .
C17' C -0.0549(13) 0.5986(6) 0.2303(3) 0.053(2) Uani 1 1 d . . . . .
H17A H -0.0678 0.6060 0.2621 0.064 Uiso 1 1 calc R U . . .
H17B H -0.1485 0.5772 0.2148 0.064 Uiso 1 1 calc R U . . .
C16' C 0.1148(8) 0.5809(5) 0.38049(19) 0.0258(13) Uani 1 1 d . . . . .
H16A H 0.0884 0.5912 0.4130 0.031 Uiso 1 1 calc R U . . .
H16B H 0.0061 0.6265 0.3601 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1331(8) 0.4631(5) 0.3781(2) 0.0287(13) Uani 1 1 d . . . . .
H15A H 0.0566 0.4329 0.4027 0.034 Uiso 1 1 calc R U . . .
H15B H 0.0804 0.4595 0.3474 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3316(8) 0.3945(5) 0.38419(18) 0.0263(12) Uani 1 1 d . . . . .
H14 H 0.3512 0.3206 0.3825 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4822(8) 0.4287(4) 0.39178(18) 0.0234(12) Uani 1 1 d . . . . .
C16 C 0.6799(9) 0.3588(5) 0.3917(2) 0.0307(13) Uani 1 1 d . . . . .
H16C H 0.6752 0.2857 0.3893 0.046 Uiso 1 1 calc R U . . .
H16D H 0.7480 0.3567 0.4208 0.046 Uiso 1 1 calc R U . . .
H16E H 0.7451 0.3888 0.3649 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7442(7) 0.5824(4) 0.47391(17) 0.0199(11) Uani 1 1 d . . . . .
C7 C 0.9276(7) 0.5376(5) 0.50208(19) 0.0224(11) Uani 1 1 d . . . . .
H7A H 1.0070 0.5894 0.4955 0.027 Uiso 1 1 calc R U . . .
H7B H 0.9967 0.4694 0.4928 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8916(8) 0.5166(5) 0.55431(19) 0.0234(12) Uani 1 1 d . . . . .
H6A H 0.8386 0.5860 0.5645 0.028 Uiso 1 1 calc R U . . .
H6B H 1.0124 0.4810 0.5721 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6017(7) 0.3306(4) 0.62577(18) 0.0218(11) Uani 1 1 d . . . . .
H3A H 0.6600 0.2612 0.6162 0.026 Uiso 1 1 calc R U . . .
H3B H 0.5784 0.3151 0.6596 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4144(7) 0.3802(4) 0.59926(18) 0.0214(11) Uani 1 1 d . . . . .
H2A H 0.3458 0.4439 0.6120 0.026 Uiso 1 1 calc R U . . .
H2B H 0.3369 0.3273 0.6037 0.026 Uiso 1 1 calc R U . . .
C1 C 0.4418(7) 0.4143(4) 0.54725(18) 0.0209(11) Uani 1 1 d . . . . .
H1A H 0.3167 0.4461 0.5310 0.025 Uiso 1 1 calc R U . . .
H1B H 0.5033 0.3496 0.5343 0.025 Uiso 1 1 calc R U . . .
C20 C 0.4539(8) 0.6045(4) 0.54823(18) 0.0220(11) Uani 1 1 d . . . . .
H20A H 0.3343 0.6304 0.5299 0.033 Uiso 1 1 calc R U . . .
H20B H 0.5297 0.6569 0.5403 0.033 Uiso 1 1 calc R U . . .
H20C H 0.4285 0.5957 0.5817 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6881(7) 0.4887(5) 0.64881(18) 0.0226(12) Uani 1 1 d . . . . .
H19A H 0.5541 0.5260 0.6434 0.034 Uiso 1 1 calc R U . . .
H19B H 0.7644 0.5408 0.6405 0.034 Uiso 1 1 calc R U . . .
H19C H 0.7124 0.4548 0.6819 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7090(8) 0.6792(4) 0.44653(18) 0.0222(11) Uani 1 1 d . . . . .
H17C H 0.5891 0.7099 0.4309 0.027 Uiso 1 1 calc R U . . .
H17D H 0.8037 0.7179 0.4426 0.027 Uiso 1 1 calc R U . . .
C14' C 0.2732(9) 0.7353(5) 0.36876(19) 0.0280(13) Uani 1 1 d . . . . .
H14' H 0.3820 0.7613 0.3615 0.034 Uiso 1 1 calc R U . . .
C15' C 0.1266(10) 0.8043(5) 0.3804(2) 0.0330(14) Uani 1 1 d . . . . .
H15C H 0.0135 0.7832 0.3881 0.040 Uiso 1 1 calc R U . . .
H15D H 0.1330 0.8757 0.3812 0.040 Uiso 1 1 calc R U . . .
C20' C 0.1152(13) 0.8511(6) 0.1941(2) 0.055(2) Uani 1 1 d . . . . .
H20D H 0.0834 0.8608 0.2261 0.082 Uiso 1 1 calc R U . . .
H20E H 0.0085 0.8364 0.1788 0.082 Uiso 1 1 calc R U . . .
H20F H 0.1424 0.9168 0.1765 0.082 Uiso 1 1 calc R U . . .
C19' C 0.2924(16) 0.9082(6) 0.0901(3) 0.065(3) Uani 1 1 d . . . . .
H19D H 0.3475 0.9419 0.0623 0.097 Uiso 1 1 calc R U . . .
H19E H 0.2684 0.9563 0.1128 0.097 Uiso 1 1 calc R U . . .
H19F H 0.1734 0.8947 0.0810 0.097 Uiso 1 1 calc R U . . .
O4 O 1.2649(8) -0.2898(5) 0.96277(19) 0.0660(17) Uani 1 1 d . . . . .
H4 H 1.2982 -0.2907 0.9904 0.099 Uiso 1 1 calc R U . . .
C42 C 0.9709(11) -0.1416(7) 0.9480(3) 0.053(2) Uani 1 1 d . . . . .
C43 C 0.9178(9) -0.0200(6) 0.9257(2) 0.0470(19) Uani 1 1 d . . . . .
H43 H 0.9705 -0.0172 0.8937 0.056 Uiso 1 1 calc R U . . .
C44 C 0.7035(8) 0.0378(5) 0.9164(2) 0.0332(15) Uani 1 1 d . . . . .
C45 C 0.6934(9) 0.1488(6) 0.8832(2) 0.0367(15) Uani 1 1 d . . . . .
H45 H 0.7655 0.1322 0.8550 0.044 Uiso 1 1 calc R U . . .
C46 C 0.4930(8) 0.2138(5) 0.8654(2) 0.0288(13) Uani 1 1 d . . . . .
H46A H 0.4286 0.2488 0.8906 0.035 Uiso 1 1 calc R U . . .
H46B H 0.4211 0.1636 0.8581 0.035 Uiso 1 1 calc R U . . .
C47 C 0.4901(8) 0.3020(5) 0.82082(19) 0.0261(13) Uani 1 1 d . . . . .
H47 H 0.6059 0.3284 0.8230 0.031 Uiso 1 1 calc R U . . .
C48 C 0.3161(8) 0.4027(5) 0.81578(19) 0.0243(12) Uani 1 1 d . . . . .
C49 C 0.3592(8) 0.4911(5) 0.77834(19) 0.0252(12) Uani 1 1 d . . . . .
H49 H 0.4871 0.4826 0.7700 0.030 Uiso 1 1 calc R U . . .
C50 C 0.2360(8) 0.5785(4) 0.7563(2) 0.0250(12) Uani 1 1 d . . . . .
H50 H 0.1062 0.5841 0.7617 0.030 Uiso 1 1 calc R U . . .
C51 C 0.2857(7) 0.6689(4) 0.7235(2) 0.0231(12) Uani 1 1 d . . . . .
H51 H 0.4266 0.6509 0.7235 0.028 Uiso 1 1 calc R U . . .
C52 C 0.2211(7) 0.7803(4) 0.74047(19) 0.0231(12) Uani 1 1 d . . . . .
C53 C 0.3023(7) 0.8617(4) 0.70591(18) 0.0205(11) Uani 1 1 d . . . . .
H53 H 0.4403 0.8269 0.7057 0.025 Uiso 1 1 calc R U . . .
C54 C 0.2901(8) 0.9724(4) 0.72134(18) 0.0212(11) Uani 1 1 d . . . . .
C55 C 0.4073(7) 1.0294(4) 0.68697(18) 0.0202(11) Uani 1 1 d . . . . .
C56 C 0.9347(10) -0.1647(6) 1.0005(2) 0.049(2) Uani 1 1 d . . . . .
H56A H 0.7985 -0.1478 1.0051 0.073 Uiso 1 1 calc R U . . .
H56B H 0.9918 -0.1201 1.0166 0.073 Uiso 1 1 calc R U . . .
H56C H 0.9907 -0.2411 1.0134 0.073 Uiso 1 1 calc R U . . .
C57 C 0.5006(9) 0.2554(5) 0.7761(2) 0.0314(14) Uani 1 1 d . . . . .
C58 C 0.3501(9) 0.2707(5) 0.7487(2) 0.0318(14) Uani 1 1 d . . . . .
H58 H 0.3670 0.2378 0.7220 0.038 Uiso 1 1 calc R U . . .
C59 C 0.1587(9) 0.3337(5) 0.7556(2) 0.0318(14) Uani 1 1 d . . . . .
H59A H 0.0684 0.2896 0.7535 0.038 Uiso 1 1 calc R U . . .
H59B H 0.1243 0.3982 0.7303 0.038 Uiso 1 1 calc R U . . .
C60 C 0.1418(8) 0.3697(5) 0.8031(2) 0.0271(13) Uani 1 1 d . . . . .
H60A H 0.0297 0.4313 0.8019 0.033 Uiso 1 1 calc R U . . .
H60B H 0.1236 0.3098 0.8276 0.033 Uiso 1 1 calc R U . . .
C61 C 0.2293(7) 0.8748(4) 0.65564(19) 0.0221(11) Uani 1 1 d . . . . .
H61A H 0.2828 0.9280 0.6347 0.027 Uiso 1 1 calc R U . . .
H61B H 0.0902 0.9019 0.6538 0.027 Uiso 1 1 calc R U . . .
C62 C 0.2863(8) 0.7658(4) 0.63975(19) 0.0240(12) Uani 1 1 d . . . . .
H62A H 0.2311 0.7734 0.6080 0.029 Uiso 1 1 calc R U . . .
H62B H 0.4253 0.7430 0.6382 0.029 Uiso 1 1 calc R U . . .
C63 C 0.2195(7) 0.6821(4) 0.6728(2) 0.0256(13) Uani 1 1 d . . . . .
C64 C 0.1108(9) 0.6251(5) 0.6587(2) 0.0343(14) Uani 1 1 d . . . . .
H64A H 0.0730 0.6371 0.6266 0.041 Uiso 1 1 calc R U . . .
H64B H 0.0711 0.5725 0.6808 0.041 Uiso 1 1 calc R U . . .
C65 C 0.0931(8) 1.0473(5) 0.7189(2) 0.0270(12) Uani 1 1 d . . . . .
H65A H 0.1017 1.1191 0.7224 0.040 Uiso 1 1 calc R U . . .
H65B H 0.0191 1.0188 0.7441 0.040 Uiso 1 1 calc R U . . .
H65C H 0.0314 1.0522 0.6885 0.040 Uiso 1 1 calc R U . . .
C66 C 0.3794(8) 0.9500(5) 0.77118(18) 0.0252(12) Uani 1 1 d . . . . .
H66A H 0.5165 0.9175 0.7703 0.030 Uiso 1 1 calc R U . . .
H66B H 0.3623 1.0190 0.7822 0.030 Uiso 1 1 calc R U . . .
C67 C 0.2921(9) 0.8748(5) 0.8053(2) 0.0313(14) Uani 1 1 d . . . . .
H67A H 0.1568 0.9096 0.8079 0.038 Uiso 1 1 calc R U . . .
H67B H 0.3546 0.8617 0.8367 0.038 Uiso 1 1 calc R U . . .
C68 C 0.3115(8) 0.7670(5) 0.78967(18) 0.0265(12) Uani 1 1 d . . . . .
H68A H 0.2510 0.7210 0.8126 0.032 Uiso 1 1 calc R U . . .
H68B H 0.4470 0.7298 0.7896 0.032 Uiso 1 1 calc R U . . .
C69 C 0.0041(8) 0.8102(5) 0.7424(2) 0.0289(13) Uani 1 1 d . . . . .
H69A H -0.0354 0.7540 0.7644 0.043 Uiso 1 1 calc R U . . .
H69B H -0.0512 0.8161 0.7111 0.043 Uiso 1 1 calc R U . . .
H69C H -0.0390 0.8793 0.7527 0.043 Uiso 1 1 calc R U . . .
C70 C 0.2904(11) 0.4497(5) 0.8601(2) 0.0405(17) Uani 1 1 d . . . . .
H70 H 0.3898 0.4776 0.8689 0.049 Uiso 1 1 calc R U . . .
C71 C 0.1471(13) 0.4561(7) 0.8874(2) 0.054(2) Uani 1 1 d . . . . .
H71A H 0.0437 0.4294 0.8802 0.064 Uiso 1 1 calc R U . . .
H71B H 0.1464 0.4874 0.9144 0.064 Uiso 1 1 calc R U . . .
C72 C 0.6860(10) 0.1880(6) 0.7643(3) 0.0474(19) Uani 1 1 d . . . . .
H72A H 0.7178 0.1191 0.7865 0.071 Uiso 1 1 calc R U . . .
H72B H 0.7843 0.2260 0.7664 0.071 Uiso 1 1 calc R U . . .
H72C H 0.6776 0.1747 0.7325 0.071 Uiso 1 1 calc R U . . .
C73 C 0.7995(11) 0.2134(7) 0.9075(3) 0.055(2) Uani 1 1 d . . . . .
C74 C 1.0050(11) 0.1559(8) 0.9182(3) 0.074(3) Uani 1 1 d . . . . .
H74A H 1.0670 0.1998 0.9340 0.089 Uiso 1 1 calc R U . . .
H74B H 1.0696 0.1456 0.8887 0.089 Uiso 1 1 calc R U . . .
C75 C 1.0197(10) 0.0476(8) 0.9495(3) 0.064(3) Uani 1 1 d . . . . .
H75A H 0.9620 0.0582 0.9798 0.077 Uiso 1 1 calc R U . . .
H75B H 1.1541 0.0087 0.9559 0.077 Uiso 1 1 calc R U . . .
C76 C 0.7232(13) 0.3067(7) 0.9199(3) 0.058(2) Uani 1 1 d . . . . .
H76A H 0.7980 0.3395 0.9360 0.069 Uiso 1 1 calc R U . . .
H76B H 0.5936 0.3410 0.9126 0.069 Uiso 1 1 calc R U . . .
C77 C 0.5954(8) 0.0569(5) 0.9605(2) 0.0327(14) Uani 1 1 d . . . . .
H77A H 0.4695 0.1043 0.9516 0.049 Uiso 1 1 calc R U . . .
H77B H 0.6637 0.0908 0.9795 0.049 Uiso 1 1 calc R U . . .
H77C H 0.5838 -0.0122 0.9786 0.049 Uiso 1 1 calc R U . . .
C78 C 0.6113(10) -0.0305(5) 0.8913(2) 0.0390(16) Uani 1 1 d . . . . .
H78A H 0.6570 -0.0273 0.8590 0.047 Uiso 1 1 calc R U . . .
H78B H 0.4731 0.0007 0.8890 0.047 Uiso 1 1 calc R U . . .
C79 C 0.6527(12) -0.1489(6) 0.9162(2) 0.0478(19) Uani 1 1 d . . . . .
H79A H 0.5979 -0.1534 0.9475 0.057 Uiso 1 1 calc R U . . .
H79B H 0.5933 -0.1896 0.8979 0.057 Uiso 1 1 calc R U . . .
C80 C 0.8645(12) -0.1988(6) 0.9213(3) 0.058(2) Uani 1 1 d . . . . .
H80A H 0.8873 -0.2748 0.9375 0.069 Uiso 1 1 calc R U . . .
H80B H 0.9159 -0.1986 0.8896 0.069 Uiso 1 1 calc R U . . .
C81 C 0.2606(19) 0.4937(7) 0.0370(3) 0.077(3) Uani 1 1 d . . . . .
H81A H 0.1915 0.5233 0.0630 0.093 Uiso 1 1 calc R U . . .
H81B H 0.3746 0.5215 0.0324 0.093 Uiso 1 1 calc R U . . .
C82 C 0.3198(15) 0.3706(6) 0.0502(2) 0.056(2) Uani 1 1 d . . . . .
C83 C 0.4186(14) 0.3426(6) 0.0994(2) 0.053(2) Uani 1 1 d . . . . .
H83 H 0.3324 0.3896 0.1183 0.064 Uiso 1 1 calc R U . . .
C84 C 0.4424(11) 0.2261(5) 0.1272(2) 0.0396(17) Uani 1 1 d . . . . .
C85 C 0.4968(11) 0.2325(5) 0.1788(2) 0.0368(15) Uani 1 1 d . . . . .
H85 H 0.3991 0.2941 0.1872 0.044 Uiso 1 1 calc R U . . .
C86 C 0.4943(10) 0.1345(5) 0.21670(19) 0.0308(14) Uani 1 1 d . . . . .
H86A H 0.6064 0.0754 0.2139 0.037 Uiso 1 1 calc R U . . .
H86B H 0.3809 0.1096 0.2113 0.037 Uiso 1 1 calc R U . . .
C87 C 0.4936(9) 0.1579(5) 0.26740(19) 0.0293(13) Uani 1 1 d . . . . .
H87 H 0.6119 0.1801 0.2722 0.035 Uiso 1 1 calc R U . . .
C88 C 0.4954(10) 0.0590(5) 0.3057(2) 0.0324(14) Uani 1 1 d . . . . .
C89 C 0.5098(8) 0.0908(5) 0.35269(19) 0.0269(13) Uani 1 1 d . . . . .
H89 H 0.5837 0.1406 0.3540 0.032 Uiso 1 1 calc R U . . .
C90 C 0.4323(7) 0.0582(4) 0.39221(19) 0.0227(12) Uani 1 1 d . . . . .
H90 H 0.3550 0.0098 0.3921 0.027 Uiso 1 1 calc R U . . .
C91 C 0.4606(7) 0.0937(4) 0.43735(17) 0.0196(11) Uani 1 1 d . . . . .
H91 H 0.5342 0.1492 0.4299 0.024 Uiso 1 1 calc R U . . .
C92 C 0.5792(7) 0.0015(4) 0.47591(18) 0.0195(11) Uani 1 1 d . . . . .
C93 C 0.6193(7) 0.0576(4) 0.51593(18) 0.0180(11) Uani 1 1 d . . . . .
H93 H 0.6739 0.1176 0.5003 0.022 Uiso 1 1 calc R U . . .
C94 C 0.7718(7) -0.0126(4) 0.55404(17) 0.0183(11) Uani 1 1 d . . . . .
C95 C 0.8193(6) 0.0641(4) 0.58328(17) 0.0175(11) Uani 1 1 d . . . . .
C96 C 0.9552(7) -0.0595(5) 0.52853(19) 0.0219(11) Uani 1 1 d . . . . .
H96A H 1.0089 0.0002 0.5134 0.026 Uiso 1 1 calc R U . . .
H96B H 1.0500 -0.1087 0.5519 0.026 Uiso 1 1 calc R U . . .
C97 C 0.9147(8) -0.1202(4) 0.49184(19) 0.0234(12) Uani 1 1 d . . . . .
H97A H 0.8671 -0.1823 0.5071 0.028 Uiso 1 1 calc R U . . .
H97B H 1.0328 -0.1484 0.4764 0.028 Uiso 1 1 calc R U . . .
C98 C 0.7684(7) -0.0466(4) 0.45512(18) 0.0220(11) Uani 1 1 d . . . . .
H98A H 0.7456 -0.0882 0.4315 0.026 Uiso 1 1 calc R U . . .
H98B H 0.8201 0.0130 0.4389 0.026 Uiso 1 1 calc R U . . .
C99 C 0.4360(7) 0.1135(4) 0.53735(18) 0.0209(11) Uani 1 1 d . . . . .
H99A H 0.3700 0.0589 0.5520 0.025 Uiso 1 1 calc R U . . .
H99B H 0.4671 0.1501 0.5620 0.025 Uiso 1 1 calc R U . . .
C100 C 0.3067(8) 0.1963(4) 0.49935(19) 0.0240(12) Uani 1 1 d . . . . .
H10A H 0.1833 0.2241 0.5126 0.029 Uiso 1 1 calc R U . . .
H10B H 0.3632 0.2577 0.4890 0.029 Uiso 1 1 calc R U . . .
C101 C 0.2766(7) 0.1480(4) 0.45761(18) 0.0200(11) Uani 1 1 d . . . . .
C102 C 0.1065(8) 0.1543(5) 0.4413(2) 0.0271(13) Uani 1 1 d . . . . .
H10C H -0.0015 0.1899 0.4558 0.033 Uiso 1 1 calc R U . . .
H10D H 0.0917 0.1232 0.4149 0.033 Uiso 1 1 calc R U . . .
C103 C 0.3229(11) 0.0212(6) 0.2998(2) 0.0446(18) Uani 1 1 d . . . . .
H10E H 0.3223 -0.0413 0.3250 0.054 Uiso 1 1 calc R U . . .
H10F H 0.3238 -0.0024 0.2694 0.054 Uiso 1 1 calc R U . . .
C104 C 0.1484(12) 0.1099(10) 0.3018(3) 0.073(3) Uani 1 1 d . . . . .
H10G H 0.1026 0.0998 0.3341 0.087 Uiso 1 1 calc R U . . .
H10H H 0.0499 0.1016 0.2808 0.087 Uiso 1 1 calc R U . . .
C105 C 0.1690(13) 0.2254(8) 0.2884(2) 0.070(3) Uani 1 1 d . . . . .
H105 H 0.0619 0.2831 0.2902 0.084 Uiso 1 1 calc R U . . .
C106 C 0.3317(12) 0.2495(6) 0.2740(2) 0.0446(19) Uani 1 1 d . . . . .
C107 C 0.3671(19) 0.3598(6) 0.2678(3) 0.085(4) Uani 1 1 d . . . . .
H10I H 0.2486 0.4130 0.2707 0.127 Uiso 1 1 calc R U . . .
H10J H 0.4167 0.3778 0.2367 0.127 Uiso 1 1 calc R U . . .
H10K H 0.4590 0.3604 0.2919 0.127 Uiso 1 1 calc R U . . .
C108 C 0.6840(15) 0.2645(8) 0.1791(2) 0.061(2) Uani 1 1 d . . . . .
C109 C 0.6789(17) 0.3702(8) 0.1500(3) 0.071(3) Uani 1 1 d . . . . .
H10L H 0.8073 0.3818 0.1490 0.085 Uiso 1 1 calc R U . . .
H10M H 0.5961 0.4276 0.1642 0.085 Uiso 1 1 calc R U . . .
C110 C 0.6037(19) 0.3774(8) 0.0991(3) 0.081(3) Uani 1 1 d . . . . .
H11C H 0.5826 0.4524 0.0818 0.097 Uiso 1 1 calc R U . . .
H11D H 0.6995 0.3305 0.0828 0.097 Uiso 1 1 calc R U . . .
C111 C 0.4421(16) 0.3289(7) 0.0115(2) 0.066(3) Uani 1 1 d . . . . .
H11E H 0.4639 0.2505 0.0161 0.100 Uiso 1 1 calc R U . . .
H11F H 0.5633 0.3475 0.0126 0.100 Uiso 1 1 calc R U . . .
H11G H 0.3778 0.3621 -0.0190 0.100 Uiso 1 1 calc R U . . .
C112 C 0.1424(14) 0.3301(7) 0.0538(2) 0.063(3) Uani 1 1 d . . . . .
H11H H 0.0866 0.3405 0.0219 0.076 Uiso 1 1 calc R U . . .
H11I H 0.0501 0.3749 0.0717 0.076 Uiso 1 1 calc R U . . .
C113 C 0.1723(12) 0.2096(6) 0.0775(2) 0.050(2) Uani 1 1 d . . . . .
H11J H 0.0500 0.1902 0.0792 0.060 Uiso 1 1 calc R U . . .
H11K H 0.2574 0.1629 0.0588 0.060 Uiso 1 1 calc R U . . .
C114 C 0.2583(10) 0.1929(5) 0.1266(2) 0.0388(16) Uani 1 1 d . . . . .
H11L H 0.1669 0.2352 0.1456 0.047 Uiso 1 1 calc R U . . .
H11M H 0.2812 0.1159 0.1413 0.047 Uiso 1 1 calc R U . . .
C115 C 0.5996(11) 0.1400(6) 0.1094(2) 0.0446(17) Uani 1 1 d . . . . .
H11N H 0.6311 0.0739 0.1332 0.067 Uiso 1 1 calc R U . . .
H11O H 0.7120 0.1674 0.1032 0.067 Uiso 1 1 calc R U . . .
H11P H 0.5548 0.1244 0.0804 0.067 Uiso 1 1 calc R U . . .
C116 C 0.8449(14) 0.2000(10) 0.2004(3) 0.078(3) Uani 1 1 d . . . . .
H11Q H 0.9587 0.2224 0.1968 0.094 Uiso 1 1 calc R U . . .
H11R H 0.8449 0.1320 0.2190 0.094 Uiso 1 1 calc R U . . .
C117 C 0.6783(11) -0.0303(6) 0.3032(2) 0.0463(18) Uani 1 1 d . . . . .
H117 H 0.7915 -0.0070 0.3014 0.056 Uiso 1 1 calc R U . . .
C118 C 0.6994(15) -0.1304(7) 0.3032(3) 0.070(3) Uani 1 1 d . . . . .
H11S H 0.5926 -0.1595 0.3049 0.084 Uiso 1 1 calc R U . . .
H11T H 0.8220 -0.1758 0.3015 0.084 Uiso 1 1 calc R U . . .
C119 C 0.4708(7) -0.0849(4) 0.49061(18) 0.0216(11) Uani 1 1 d . . . . .
H11U H 0.4219 -0.1025 0.4626 0.032 Uiso 1 1 calc R U . . .
H11V H 0.3655 -0.0575 0.5098 0.032 Uiso 1 1 calc R U . . .
H11W H 0.5556 -0.1498 0.5088 0.032 Uiso 1 1 calc R U . . .
C120 C 0.7118(8) -0.1018(5) 0.58669(19) 0.0251(12) Uani 1 1 d . . . . .
H12A H 0.8038 -0.1314 0.6130 0.038 Uiso 1 1 calc R U . . .
H12B H 0.7052 -0.1590 0.5697 0.038 Uiso 1 1 calc R U . . .
H12C H 0.5875 -0.0728 0.5985 0.038 Uiso 1 1 calc R U . . .
O2S O 0.574(2) 0.5794(14) 0.9304(6) 0.201(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C18' 1.220(9) . ?
O2 C18 1.439(6) . ?
O2 H2 0.8400 . ?
O3 C18' 1.338(11) . ?
O3 H3 0.8400 . ?
C41 O4 1.403(10) . ?
C41 C42 1.529(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O5 C55 1.220(6) . ?
O6 C55 1.322(6) . ?
O6 H6 0.8400 . ?
O7 C81 1.422(10) . ?
O7 H7 0.8400 . ?
O8 C95 1.315(7) . ?
O8 H8 0.8400 . ?
O9 C95 1.208(6) . ?
C18' C4' 1.523(11) . ?
C4' C19' 1.536(12) . ?
C4' C3' 1.538(13) . ?
C4' C5' 1.577(12) . ?
C5' C6' 1.536(12) . ?
C5' C10' 1.553(9) . ?
C5' H5' 1.0000 . ?
C10' C1' 1.521(11) . ?
C10' C20' 1.541(10) . ?
C10' C9' 1.580(10) . ?
C9' C8' 1.503(11) . ?
C9' C11' 1.507(8) . ?
C9' H9' 1.0000 . ?
C11' C12' 1.314(8) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.524(8) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.521(8) . ?
C13' C16' 1.528(9) . ?
C13' C12 1.570(7) . ?
C12 C13 1.516(8) . ?
C12 C11 1.552(7) . ?
C12 H12 1.0000 . ?
C11 C9 1.539(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C9 C8 1.504(8) . ?
C9 C10 1.586(7) . ?
C9 H9 1.0000 . ?
C10 C20 1.527(7) . ?
C10 C1 1.535(8) . ?
C10 C5 1.566(7) . ?
C5 C6 1.535(8) . ?
C5 C4 1.551(7) . ?
C5 H5 1.0000 . ?
C4 C3 1.527(8) . ?
C4 C18 1.546(7) . ?
C4 C19 1.550(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C3' C2' 1.527(10) . ?
C3' H3'1 0.9900 . ?
C3' H3'2 0.9900 . ?
C2' C1' 1.527(11) . ?
C2' H2'1 0.9900 . ?
C2' H2'2 0.9900 . ?
C1' H1'1 0.9900 . ?
C1' H1'2 0.9900 . ?
C6' C7' 1.538(11) . ?
C6' H6'1 0.9900 . ?
C6' H6'2 0.9900 . ?
C7' C8' 1.515(10) . ?
C7' H7'1 0.9900 . ?
C7' H7'2 0.9900 . ?
C8' C17' 1.323(12) . ?
C17' H17A 0.9500 . ?
C17' H17B 0.9500 . ?
C16' C15 1.525(9) . ?
C16' H16A 0.9900 . ?
C16' H16B 0.9900 . ?
C15 C14 1.497(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C14 C13 1.325(8) . ?
C14 H14 0.9500 . ?
C13 C16 1.506(8) . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C8 C17 1.329(7) . ?
C8 C7 1.506(7) . ?
C7 C6 1.525(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 C2 1.512(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 C1 1.522(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17C 0.9500 . ?
C17 H17D 0.9500 . ?
C14' C15' 1.304(9) . ?
C14' H14' 0.9500 . ?
C15' H15C 0.9500 . ?
C15' H15D 0.9500 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
O4 H4 0.8400 . ?
C42 C80 1.513(14) . ?
C42 C56 1.534(10) . ?
C42 C43 1.551(10) . ?
C43 C75 1.545(13) . ?
C43 C44 1.564(8) . ?
C43 H43 1.0000 . ?
C44 C77 1.527(9) . ?
C44 C78 1.529(10) . ?
C44 C45 1.570(8) . ?
C45 C46 1.540(8) . ?
C45 C73 1.541(11) . ?
C45 H45 1.0000 . ?
C46 C47 1.562(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C57 1.529(9) . ?
C47 C48 1.570(7) . ?
C47 H47 1.0000 . ?
C48 C70 1.517(8) . ?
C48 C60 1.517(8) . ?
C48 C49 1.526(8) . ?
C49 C50 1.322(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.492(8) . ?
C50 H50 0.9500 . ?
C51 C63 1.521(8) . ?
C51 C52 1.582(8) . ?
C51 H51 1.0000 . ?
C52 C69 1.543(7) . ?
C52 C68 1.544(7) . ?
C52 C53 1.550(8) . ?
C53 C61 1.526(7) . ?
C53 C54 1.573(8) . ?
C53 H53 1.0000 . ?
C54 C65 1.521(7) . ?
C54 C55 1.522(8) . ?
C54 C66 1.543(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.317(9) . ?
C57 C72 1.496(9) . ?
C58 C59 1.470(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.532(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.534(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.493(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.332(9) . ?
C64 H64A 0.9500 . ?
C64 H64B 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.517(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.531(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.306(11) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9500 . ?
C71 H71B 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C76 1.320(13) . ?
C73 C74 1.511(11) . ?
C74 C75 1.512(12) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9500 . ?
C76 H76B 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.536(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.522(11) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.530(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C112 1.518(14) . ?
C82 C111 1.524(12) . ?
C82 C83 1.550(10) . ?
C83 C110 1.535(14) . ?
C83 C84 1.552(9) . ?
C83 H83 1.0000 . ?
C84 C114 1.519(11) . ?
C84 C115 1.553(10) . ?
C84 C85 1.579(8) . ?
C85 C86 1.530(8) . ?
C85 C108 1.532(12) . ?
C85 H85 1.0000 . ?
C86 C87 1.560(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C106 1.498(9) . ?
C87 C88 1.538(8) . ?
C87 H87 1.0000 . ?
C88 C103 1.490(10) . ?
C88 C89 1.513(8) . ?
C88 C117 1.550(9) . ?
C89 C90 1.324(8) . ?
C89 H89 0.9500 . ?
C90 C91 1.504(7) . ?
C90 H90 0.9500 . ?
C91 C101 1.526(7) . ?
C91 C92 1.566(7) . ?
C91 H91 1.0000 . ?
C92 C119 1.533(8) . ?
C92 C98 1.539(7) . ?
C92 C93 1.553(7) . ?
C93 C99 1.544(7) . ?
C93 C94 1.565(7) . ?
C93 H93 1.0000 . ?
C94 C120 1.513(8) . ?
C94 C95 1.531(7) . ?
C94 C96 1.570(7) . ?
C96 C97 1.515(8) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.529(7) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.532(7) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.510(8) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.317(8) . ?
C102 H10C 0.9500 . ?
C102 H10D 0.9500 . ?
C103 C104 1.502(13) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 C105 1.531(15) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.351(14) . ?
C105 H105 0.9500 . ?
C106 C107 1.504(13) . ?
C107 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C108 C116 1.343(14) . ?
C108 C109 1.470(13) . ?
C109 C110 1.562(11) . ?
C109 H10L 0.9900 . ?
C109 H10M 0.9900 . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C112 C113 1.556(11) . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
C113 C114 1.522(9) . ?
C113 H11J 0.9900 . ?
C113 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C114 H11M 0.9900 . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C116 H11Q 0.9500 . ?
C116 H11R 0.9500 . ?
C117 C118 1.278(12) . ?
C117 H117 0.9500 . ?
C118 H11S 0.9500 . ?
C118 H11T 0.9500 . ?
C119 H11U 0.9800 . ?
C119 H11V 0.9800 . ?
C119 H11W 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 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
C18 O2 H2 109.5 . . ?
C18' O3 H3 109.5 . . ?
O4 C41 C42 116.0(8) . . ?
O4 C41 H41A 108.3 . . ?
C42 C41 H41A 108.3 . . ?
O4 C41 H41B 108.3 . . ?
C42 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C55 O6 H6 109.5 . . ?
C81 O7 H7 109.5 . . ?
C95 O8 H8 109.5 . . ?
O1 C18' O3 123.3(8) . . ?
O1 C18' C4' 121.6(9) . . ?
O3 C18' C4' 114.9(7) . . ?
C18' C4' C19' 107.8(6) . . ?
C18' C4' C3' 109.7(9) . . ?
C19' C4' C3' 110.8(7) . . ?
C18' C4' C5' 105.2(6) . . ?
C19' C4' C5' 115.1(9) . . ?
C3' C4' C5' 107.9(6) . . ?
C6' C5' C10' 111.3(7) . . ?
C6' C5' C4' 112.7(6) . . ?
C10' C5' C4' 115.6(6) . . ?
C6' C5' H5' 105.4 . . ?
C10' C5' H5' 105.4 . . ?
C4' C5' H5' 105.4 . . ?
C1' C10' C20' 110.4(6) . . ?
C1' C10' C5' 109.1(7) . . ?
C20' C10' C5' 114.8(5) . . ?
C1' C10' C9' 108.0(5) . . ?
C20' C10' C9' 108.9(7) . . ?
C5' C10' C9' 105.3(5) . . ?
C8' C9' C11' 112.3(7) . . ?
C8' C9' C10' 111.1(5) . . ?
C11' C9' C10' 113.9(6) . . ?
C8' C9' H9' 106.3 . . ?
C11' C9' H9' 106.3 . . ?
C10' C9' H9' 106.3 . . ?
C12' C11' C9' 126.1(6) . . ?
C12' C11' H11' 116.9 . . ?
C9' C11' H11' 116.9 . . ?
C11' C12' C13' 124.7(6) . . ?
C11' C12' H12' 117.6 . . ?
C13' C12' H12' 117.6 . . ?
C14' C13' C12' 107.5(4) . . ?
C14' C13' C16' 112.7(5) . . ?
C12' C13' C16' 110.0(5) . . ?
C14' C13' C12 109.5(5) . . ?
C12' C13' C12 109.5(5) . . ?
C16' C13' C12 107.7(4) . . ?
C13 C12 C11 110.8(4) . . ?
C13 C12 C13' 108.1(4) . . ?
C11 C12 C13' 111.5(4) . . ?
C13 C12 H12 108.8 . . ?
C11 C12 H12 108.8 . . ?
C13' C12 H12 108.8 . . ?
C9 C11 C12 116.2(4) . . ?
C9 C11 H11A 108.2 . . ?
C12 C11 H11A 108.2 . . ?
C9 C11 H11B 108.2 . . ?
C12 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C8 C9 C11 113.6(4) . . ?
C8 C9 C10 109.4(4) . . ?
C11 C9 C10 113.8(4) . . ?
C8 C9 H9 106.5 . . ?
C11 C9 H9 106.5 . . ?
C10 C9 H9 106.5 . . ?
C20 C10 C1 110.3(4) . . ?
C20 C10 C5 114.5(4) . . ?
C1 C10 C5 107.1(4) . . ?
C20 C10 C9 108.6(4) . . ?
C1 C10 C9 109.1(4) . . ?
C5 C10 C9 107.1(4) . . ?
C6 C5 C4 113.9(4) . . ?
C6 C5 C10 111.5(4) . . ?
C4 C5 C10 116.0(4) . . ?
C6 C5 H5 104.7 . . ?
C4 C5 H5 104.7 . . ?
C10 C5 H5 104.7 . . ?
C3 C4 C18 108.0(4) . . ?
C3 C4 C19 109.2(4) . . ?
C18 C4 C19 103.7(4) . . ?
C3 C4 C5 110.5(4) . . ?
C18 C4 C5 110.2(4) . . ?
C19 C4 C5 114.9(4) . . ?
O2 C18 C4 111.9(4) . . ?
O2 C18 H18A 109.2 . . ?
C4 C18 H18A 109.2 . . ?
O2 C18 H18B 109.2 . . ?
C4 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C2' C3' C4' 112.8(8) . . ?
C2' C3' H3'1 109.0 . . ?
C4' C3' H3'1 109.0 . . ?
C2' C3' H3'2 109.0 . . ?
C4' C3' H3'2 109.0 . . ?
H3'1 C3' H3'2 107.8 . . ?
C1' C2' C3' 110.6(6) . . ?
C1' C2' H2'1 109.5 . . ?
C3' C2' H2'1 109.5 . . ?
C1' C2' H2'2 109.5 . . ?
C3' C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 108.1 . . ?
C10' C1' C2' 113.6(6) . . ?
C10' C1' H1'1 108.9 . . ?
C2' C1' H1'1 108.9 . . ?
C10' C1' H1'2 108.9 . . ?
C2' C1' H1'2 108.9 . . ?
H1'1 C1' H1'2 107.7 . . ?
C5' C6' C7' 109.8(6) . . ?
C5' C6' H6'1 109.7 . . ?
C7' C6' H6'1 109.7 . . ?
C5' C6' H6'2 109.7 . . ?
C7' C6' H6'2 109.7 . . ?
H6'1 C6' H6'2 108.2 . . ?
C8' C7' C6' 111.8(6) . . ?
C8' C7' H7'1 109.3 . . ?
C6' C7' H7'1 109.3 . . ?
C8' C7' H7'2 109.3 . . ?
C6' C7' H7'2 109.3 . . ?
H7'1 C7' H7'2 107.9 . . ?
C17' C8' C9' 125.0(7) . . ?
C17' C8' C7' 120.4(8) . . ?
C9' C8' C7' 114.4(7) . . ?
C8' C17' H17A 120.0 . . ?
C8' C17' H17B 120.0 . . ?
H17A C17' H17B 120.0 . . ?
C15 C16' C13' 113.0(5) . . ?
C15 C16' H16A 109.0 . . ?
C13' C16' H16A 109.0 . . ?
C15 C16' H16B 109.0 . . ?
C13' C16' H16B 109.0 . . ?
H16A C16' H16B 107.8 . . ?
C14 C15 C16' 114.0(5) . . ?
C14 C15 H15A 108.8 . . ?
C16' C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16' C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C13 C14 C15 125.2(5) . . ?
C13 C14 H14 117.4 . . ?
C15 C14 H14 117.4 . . ?
C14 C13 C16 122.3(5) . . ?
C14 C13 C12 120.5(5) . . ?
C16 C13 C12 117.1(5) . . ?
C13 C16 H16C 109.5 . . ?
C13 C16 H16D 109.5 . . ?
H16C C16 H16D 109.5 . . ?
C13 C16 H16E 109.5 . . ?
H16C C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
C17 C8 C9 125.2(5) . . ?
C17 C8 C7 120.2(5) . . ?
C9 C8 C7 114.4(4) . . ?
C8 C7 C6 110.6(4) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C6 C5 111.0(4) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C2 C3 C4 114.3(4) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C2 C1 111.2(4) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C1 C10 113.1(4) . . ?
C2 C1 H1A 109.0 . . ?
C10 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C10 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C17 H17C 120.0 . . ?
C8 C17 H17D 120.0 . . ?
H17C C17 H17D 120.0 . . ?
C15' C14' C13' 128.0(6) . . ?
C15' C14' H14' 116.0 . . ?
C13' C14' H14' 116.0 . . ?
C14' C15' H15C 120.0 . . ?
C14' C15' H15D 120.0 . . ?
H15C C15' H15D 120.0 . . ?
C10' C20' H20D 109.5 . . ?
C10' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C10' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C4' C19' H19D 109.5 . . ?
C4' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C4' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C41 O4 H4 109.5 . . ?
C80 C42 C41 108.0(8) . . ?
C80 C42 C56 110.8(7) . . ?
C41 C42 C56 109.2(6) . . ?
C80 C42 C43 108.5(6) . . ?
C41 C42 C43 106.2(7) . . ?
C56 C42 C43 113.8(7) . . ?
C75 C43 C42 113.7(6) . . ?
C75 C43 C44 110.9(6) . . ?
C42 C43 C44 117.6(6) . . ?
C75 C43 H43 104.4 . . ?
C42 C43 H43 104.4 . . ?
C44 C43 H43 104.4 . . ?
C77 C44 C78 108.4(5) . . ?
C77 C44 C43 114.4(5) . . ?
C78 C44 C43 108.7(6) . . ?
C77 C44 C45 109.6(5) . . ?
C78 C44 C45 109.4(5) . . ?
C43 C44 C45 106.3(5) . . ?
C46 C45 C73 112.9(6) . . ?
C46 C45 C44 114.7(5) . . ?
C73 C45 C44 108.9(5) . . ?
C46 C45 H45 106.6 . . ?
C73 C45 H45 106.6 . . ?
C44 C45 H45 106.6 . . ?
C45 C46 C47 113.4(5) . . ?
C45 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C57 C47 C46 111.6(5) . . ?
C57 C47 C48 108.7(4) . . ?
C46 C47 C48 114.7(4) . . ?
C57 C47 H47 107.2 . . ?
C46 C47 H47 107.2 . . ?
C48 C47 H47 107.2 . . ?
C70 C48 C60 111.3(5) . . ?
C70 C48 C49 105.1(5) . . ?
C60 C48 C49 112.5(4) . . ?
C70 C48 C47 111.7(5) . . ?
C60 C48 C47 108.6(5) . . ?
C49 C48 C47 107.6(4) . . ?
C50 C49 C48 126.4(5) . . ?
C50 C49 H49 116.8 . . ?
C48 C49 H49 116.8 . . ?
C49 C50 C51 124.9(5) . . ?
C49 C50 H50 117.6 . . ?
C51 C50 H50 117.6 . . ?
C50 C51 C63 114.8(5) . . ?
C50 C51 C52 113.0(5) . . ?
C63 C51 C52 110.0(4) . . ?
C50 C51 H51 106.1 . . ?
C63 C51 H51 106.1 . . ?
C52 C51 H51 106.1 . . ?
C69 C52 C68 110.4(5) . . ?
C69 C52 C53 114.7(4) . . ?
C68 C52 C53 108.5(5) . . ?
C69 C52 C51 108.1(5) . . ?
C68 C52 C51 108.4(4) . . ?
C53 C52 C51 106.4(4) . . ?
C61 C53 C52 112.1(5) . . ?
C61 C53 C54 113.0(4) . . ?
C52 C53 C54 115.4(4) . . ?
C61 C53 H53 105.0 . . ?
C52 C53 H53 105.0 . . ?
C54 C53 H53 105.0 . . ?
C65 C54 C55 107.1(4) . . ?
C65 C54 C66 110.5(4) . . ?
C55 C54 C66 109.5(5) . . ?
C65 C54 C53 115.2(5) . . ?
C55 C54 C53 105.6(4) . . ?
C66 C54 C53 108.8(4) . . ?
O5 C55 O6 121.6(5) . . ?
O5 C55 C54 125.7(5) . . ?
O6 C55 C54 112.7(4) . . ?
C42 C56 H56A 109.5 . . ?
C42 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C42 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C72 119.9(6) . . ?
C58 C57 C47 121.6(5) . . ?
C72 C57 C47 118.5(6) . . ?
C57 C58 C59 126.4(6) . . ?
C57 C58 H58 116.8 . . ?
C59 C58 H58 116.8 . . ?
C58 C59 C60 112.3(5) . . ?
C58 C59 H59A 109.2 . . ?
C60 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C60 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C48 C60 C59 111.5(5) . . ?
C48 C60 H60A 109.3 . . ?
C59 C60 H60A 109.3 . . ?
C48 C60 H60B 109.3 . . ?
C59 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C53 C61 C62 109.6(4) . . ?
C53 C61 H61A 109.7 . . ?
C62 C61 H61A 109.7 . . ?
C53 C61 H61B 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C63 C62 C61 110.8(4) . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C64 C63 C62 122.4(5) . . ?
C64 C63 C51 123.6(6) . . ?
C62 C63 C51 114.0(5) . . ?
C63 C64 H64A 120.0 . . ?
C63 C64 H64B 120.0 . . ?
H64A C64 H64B 120.0 . . ?
C54 C65 H65A 109.5 . . ?
C54 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C54 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C54 111.9(5) . . ?
C67 C66 H66A 109.2 . . ?
C54 C66 H66A 109.2 . . ?
C67 C66 H66B 109.2 . . ?
C54 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C66 C67 C68 111.7(5) . . ?
C66 C67 H67A 109.3 . . ?
C68 C67 H67A 109.3 . . ?
C66 C67 H67B 109.3 . . ?
C68 C67 H67B 109.3 . . ?
H67A C67 H67B 107.9 . . ?
C67 C68 C52 112.7(5) . . ?
C67 C68 H68A 109.0 . . ?
C52 C68 H68A 109.0 . . ?
C67 C68 H68B 109.0 . . ?
C52 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C52 C69 H69A 109.5 . . ?
C52 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C52 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C48 127.3(7) . . ?
C71 C70 H70 116.3 . . ?
C48 C70 H70 116.3 . . ?
C70 C71 H71A 120.0 . . ?
C70 C71 H71B 120.0 . . ?
H71A C71 H71B 120.0 . . ?
C57 C72 H72A 109.5 . . ?
C57 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C57 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C76 C73 C74 121.9(8) . . ?
C76 C73 C45 125.5(7) . . ?
C74 C73 C45 112.6(8) . . ?
C73 C74 C75 109.4(6) . . ?
C73 C74 H74A 109.8 . . ?
C75 C74 H74A 109.8 . . ?
C73 C74 H74B 109.8 . . ?
C75 C74 H74B 109.8 . . ?
H74A C74 H74B 108.2 . . ?
C74 C75 C43 110.1(7) . . ?
C74 C75 H75A 109.6 . . ?
C43 C75 H75A 109.6 . . ?
C74 C75 H75B 109.6 . . ?
C43 C75 H75B 109.6 . . ?
H75A C75 H75B 108.2 . . ?
C73 C76 H76A 120.0 . . ?
C73 C76 H76B 120.0 . . ?
H76A C76 H76B 120.0 . . ?
C44 C77 H77A 109.5 . . ?
C44 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C44 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C44 C78 C79 113.1(5) . . ?
C44 C78 H78A 109.0 . . ?
C79 C78 H78A 109.0 . . ?
C44 C78 H78B 109.0 . . ?
C79 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
C80 C79 C78 110.3(7) . . ?
C80 C79 H79A 109.6 . . ?
C78 C79 H79A 109.6 . . ?
C80 C79 H79B 109.6 . . ?
C78 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C42 C80 C79 114.2(6) . . ?
C42 C80 H80A 108.7 . . ?
C79 C80 H80A 108.7 . . ?
C42 C80 H80B 108.7 . . ?
C79 C80 H80B 108.7 . . ?
H80A C80 H80B 107.6 . . ?
O7 C81 C82 111.3(7) . . ?
O7 C81 H81A 109.4 . . ?
C82 C81 H81A 109.4 . . ?
O7 C81 H81B 109.4 . . ?
C82 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
C112 C82 C111 110.8(7) . . ?
C112 C82 C81 108.0(8) . . ?
C111 C82 C81 107.6(7) . . ?
C112 C82 C83 108.3(7) . . ?
C111 C82 C83 115.3(8) . . ?
C81 C82 C83 106.4(6) . . ?
C110 C83 C82 112.3(7) . . ?
C110 C83 C84 111.6(7) . . ?
C82 C83 C84 117.0(6) . . ?
C110 C83 H83 104.9 . . ?
C82 C83 H83 104.9 . . ?
C84 C83 H83 104.9 . . ?
C114 C84 C83 110.8(6) . . ?
C114 C84 C115 108.5(6) . . ?
C83 C84 C115 114.3(6) . . ?
C114 C84 C85 109.8(5) . . ?
C83 C84 C85 104.2(5) . . ?
C115 C84 C85 109.2(6) . . ?
C86 C85 C108 112.5(6) . . ?
C86 C85 C84 116.5(5) . . ?
C108 C85 C84 109.4(5) . . ?
C86 C85 H85 105.9 . . ?
C108 C85 H85 105.9 . . ?
C84 C85 H85 105.9 . . ?
C85 C86 C87 113.4(5) . . ?
C85 C86 H86A 108.9 . . ?
C87 C86 H86A 108.9 . . ?
C85 C86 H86B 108.9 . . ?
C87 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
C106 C87 C88 109.5(5) . . ?
C106 C87 C86 112.2(5) . . ?
C88 C87 C86 113.6(5) . . ?
C106 C87 H87 107.1 . . ?
C88 C87 H87 107.1 . . ?
C86 C87 H87 107.1 . . ?
C103 C88 C89 112.8(5) . . ?
C103 C88 C87 109.5(5) . . ?
C89 C88 C87 107.8(5) . . ?
C103 C88 C117 111.9(6) . . ?
C89 C88 C117 105.2(5) . . ?
C87 C88 C117 109.4(5) . . ?
C90 C89 C88 128.1(6) . . ?
C90 C89 H89 115.9 . . ?
C88 C89 H89 115.9 . . ?
C89 C90 C91 123.4(5) . . ?
C89 C90 H90 118.3 . . ?
C91 C90 H90 118.3 . . ?
C90 C91 C101 113.4(4) . . ?
C90 C91 C92 113.8(4) . . ?
C101 C91 C92 109.5(4) . . ?
C90 C91 H91 106.6 . . ?
C101 C91 H91 106.6 . . ?
C92 C91 H91 106.6 . . ?
C119 C92 C98 110.7(4) . . ?
C119 C92 C93 114.5(4) . . ?
C98 C92 C93 108.3(4) . . ?
C119 C92 C91 109.5(4) . . ?
C98 C92 C91 107.9(4) . . ?
C93 C92 C91 105.7(4) . . ?
C99 C93 C92 112.0(4) . . ?
C99 C93 C94 112.6(4) . . ?
C92 C93 C94 115.7(4) . . ?
C99 C93 H93 105.1 . . ?
C92 C93 H93 105.1 . . ?
C94 C93 H93 105.1 . . ?
C120 C94 C95 108.4(4) . . ?
C120 C94 C93 115.1(4) . . ?
C95 C94 C93 106.7(4) . . ?
C120 C94 C96 110.7(4) . . ?
C95 C94 C96 107.4(4) . . ?
C93 C94 C96 108.2(4) . . ?
O9 C95 O8 121.6(5) . . ?
O9 C95 C94 124.4(5) . . ?
O8 C95 C94 114.0(4) . . ?
C97 C96 C94 111.6(4) . . ?
C97 C96 H96A 109.3 . . ?
C94 C96 H96A 109.3 . . ?
C97 C96 H96B 109.3 . . ?
C94 C96 H96B 109.3 . . ?
H96A C96 H96B 108.0 . . ?
C96 C97 C98 110.7(4) . . ?
C96 C97 H97A 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C98 C97 H97B 109.5 . . ?
H97A C97 H97B 108.1 . . ?
C97 C98 C92 113.3(4) . . ?
C97 C98 H98A 108.9 . . ?
C92 C98 H98A 108.9 . . ?
C97 C98 H98B 108.9 . . ?
C92 C98 H98B 108.9 . . ?
H98A C98 H98B 107.7 . . ?
C100 C99 C93 110.2(4) . . ?
C100 C99 H99A 109.6 . . ?
C93 C99 H99A 109.6 . . ?
C100 C99 H99B 109.6 . . ?
C93 C99 H99B 109.6 . . ?
H99A C99 H99B 108.1 . . ?
C101 C100 C99 111.8(4) . . ?
C101 C100 H10A 109.2 . . ?
C99 C100 H10A 109.2 . . ?
C101 C100 H10B 109.2 . . ?
C99 C100 H10B 109.2 . . ?
H10A C100 H10B 107.9 . . ?
C102 C101 C100 121.8(5) . . ?
C102 C101 C91 125.1(5) . . ?
C100 C101 C91 113.1(4) . . ?
C101 C102 H10C 120.0 . . ?
C101 C102 H10D 120.0 . . ?
H10C C102 H10D 120.0 . . ?
C88 C103 C104 110.6(7) . . ?
C88 C103 H10E 109.5 . . ?
C104 C103 H10E 109.5 . . ?
C88 C103 H10F 109.5 . . ?
C104 C103 H10F 109.5 . . ?
H10E C103 H10F 108.1 . . ?
C103 C104 C105 116.5(7) . . ?
C103 C104 H10G 108.2 . . ?
C105 C104 H10G 108.2 . . ?
C103 C104 H10H 108.2 . . ?
C105 C104 H10H 108.2 . . ?
H10G C104 H10H 107.3 . . ?
C106 C105 C104 123.3(7) . . ?
C106 C105 H105 118.3 . . ?
C104 C105 H105 118.3 . . ?
C105 C106 C87 117.3(8) . . ?
C105 C106 C107 125.0(8) . . ?
C87 C106 C107 117.5(8) . . ?
C106 C107 H10I 109.5 . . ?
C106 C107 H10J 109.5 . . ?
H10I C107 H10J 109.5 . . ?
C106 C107 H10K 109.5 . . ?
H10I C107 H10K 109.5 . . ?
H10J C107 H10K 109.5 . . ?
C116 C108 C109 121.5(9) . . ?
C116 C108 C85 124.4(8) . . ?
C109 C108 C85 114.0(8) . . ?
C108 C109 C110 110.9(7) . . ?
C108 C109 H10L 109.5 . . ?
C110 C109 H10L 109.5 . . ?
C108 C109 H10M 109.5 . . ?
C110 C109 H10M 109.5 . . ?
H10L C109 H10M 108.0 . . ?
C83 C110 C109 111.2(7) . . ?
C83 C110 H11C 109.4 . . ?
C109 C110 H11C 109.4 . . ?
C83 C110 H11D 109.4 . . ?
C109 C110 H11D 109.4 . . ?
H11C C110 H11D 108.0 . . ?
C82 C111 H11E 109.5 . . ?
C82 C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C82 C111 H11G 109.5 . . ?
H11E C111 H11G 109.5 . . ?
H11F C111 H11G 109.5 . . ?
C82 C112 C113 115.0(7) . . ?
C82 C112 H11H 108.5 . . ?
C113 C112 H11H 108.5 . . ?
C82 C112 H11I 108.5 . . ?
C113 C112 H11I 108.5 . . ?
H11H C112 H11I 107.5 . . ?
C114 C113 C112 108.8(6) . . ?
C114 C113 H11J 109.9 . . ?
C112 C113 H11J 109.9 . . ?
C114 C113 H11K 109.9 . . ?
C112 C113 H11K 109.9 . . ?
H11J C113 H11K 108.3 . . ?
C84 C114 C113 113.2(6) . . ?
C84 C114 H11L 108.9 . . ?
C113 C114 H11L 108.9 . . ?
C84 C114 H11M 108.9 . . ?
C113 C114 H11M 108.9 . . ?
H11L C114 H11M 107.8 . . ?
C84 C115 H11N 109.5 . . ?
C84 C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
C84 C115 H11P 109.5 . . ?
H11N C115 H11P 109.5 . . ?
H11O C115 H11P 109.5 . . ?
C108 C116 H11Q 120.0 . . ?
C108 C116 H11R 120.0 . . ?
H11Q C116 H11R 120.0 . . ?
C118 C117 C88 129.6(9) . . ?
C118 C117 H117 115.2 . . ?
C88 C117 H117 115.2 . . ?
C117 C118 H11S 120.0 . . ?
C117 C118 H11T 120.0 . . ?
H11S C118 H11T 120.0 . . ?
C92 C119 H11U 109.5 . . ?
C92 C119 H11V 109.5 . . ?
H11U C119 H11V 109.5 . . ?
C92 C119 H11W 109.5 . . ?
H11U C119 H11W 109.5 . . ?
H11V C119 H11W 109.5 . . ?
C94 C120 H12A 109.5 . . ?
C94 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C94 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 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 C18' C4' C19' -6.3(13) . . . . ?
O3 C18' C4' C19' 168.1(8) . . . . ?
O1 C18' C4' C3' -127.0(9) . . . . ?
O3 C18' C4' C3' 47.4(10) . . . . ?
O1 C18' C4' C5' 117.1(9) . . . . ?
O3 C18' C4' C5' -68.5(10) . . . . ?
C18' C4' C5' C6' -61.5(9) . . . . ?
C19' C4' C5' C6' 57.0(9) . . . . ?
C3' C4' C5' C6' -178.7(7) . . . . ?
C18' C4' C5' C10' 168.9(7) . . . . ?
C19' C4' C5' C10' -72.5(9) . . . . ?
C3' C4' C5' C10' 51.8(10) . . . . ?
C6' C5' C10' C1' 178.6(6) . . . . ?
C4' C5' C10' C1' -51.2(9) . . . . ?
C6' C5' C10' C20' -56.9(9) . . . . ?
C4' C5' C10' C20' 73.4(10) . . . . ?
C6' C5' C10' C9' 62.8(7) . . . . ?
C4' C5' C10' C9' -166.9(7) . . . . ?
C1' C10' C9' C8' -175.2(6) . . . . ?
C20' C10' C9' C8' 64.8(7) . . . . ?
C5' C10' C9' C8' -58.7(8) . . . . ?
C1' C10' C9' C11' 56.8(8) . . . . ?
C20' C10' C9' C11' -63.2(8) . . . . ?
C5' C10' C9' C11' 173.3(6) . . . . ?
C8' C9' C11' C12' 117.8(8) . . . . ?
C10' C9' C11' C12' -114.8(8) . . . . ?
C9' C11' C12' C13' -177.5(7) . . . . ?
C11' C12' C13' C14' -57.3(8) . . . . ?
C11' C12' C13' C16' 65.7(8) . . . . ?
C11' C12' C13' C12 -176.2(6) . . . . ?
C14' C13' C12 C13 -176.9(5) . . . . ?
C12' C13' C12 C13 -59.2(6) . . . . ?
C16' C13' C12 C13 60.3(6) . . . . ?
C14' C13' C12 C11 61.1(6) . . . . ?
C12' C13' C12 C11 178.8(5) . . . . ?
C16' C13' C12 C11 -61.7(6) . . . . ?
C13 C12 C11 C9 77.6(6) . . . . ?
C13' C12 C11 C9 -162.0(5) . . . . ?
C12 C11 C9 C8 69.1(6) . . . . ?
C12 C11 C9 C10 -164.8(5) . . . . ?
C8 C9 C10 C20 66.9(5) . . . . ?
C11 C9 C10 C20 -61.4(6) . . . . ?
C8 C9 C10 C1 -172.9(4) . . . . ?
C11 C9 C10 C1 58.8(6) . . . . ?
C8 C9 C10 C5 -57.3(5) . . . . ?
C11 C9 C10 C5 174.5(4) . . . . ?
C20 C10 C5 C6 -62.0(6) . . . . ?
C1 C10 C5 C6 175.4(4) . . . . ?
C9 C10 C5 C6 58.5(5) . . . . ?
C20 C10 C5 C4 70.7(6) . . . . ?
C1 C10 C5 C4 -51.9(6) . . . . ?
C9 C10 C5 C4 -168.9(4) . . . . ?
C6 C5 C4 C3 -180.0(4) . . . . ?
C10 C5 C4 C3 48.5(6) . . . . ?
C6 C5 C4 C18 -60.7(6) . . . . ?
C10 C5 C4 C18 167.8(4) . . . . ?
C6 C5 C4 C19 55.9(6) . . . . ?
C10 C5 C4 C19 -75.6(6) . . . . ?
C3 C4 C18 O2 71.3(5) . . . . ?
C19 C4 C18 O2 -172.9(4) . . . . ?
C5 C4 C18 O2 -49.4(6) . . . . ?
C18' C4' C3' C2' -168.4(7) . . . . ?
C19' C4' C3' C2' 72.7(8) . . . . ?
C5' C4' C3' C2' -54.2(9) . . . . ?
C4' C3' C2' C1' 58.3(9) . . . . ?
C20' C10' C1' C2' -74.2(8) . . . . ?
C5' C10' C1' C2' 52.9(8) . . . . ?
C9' C10' C1' C2' 166.9(6) . . . . ?
C3' C2' C1' C10' -57.5(9) . . . . ?
C10' C5' C6' C7' -60.9(8) . . . . ?
C4' C5' C6' C7' 167.4(7) . . . . ?
C5' C6' C7' C8' 52.0(9) . . . . ?
C11' C9' C8' C17' -0.6(10) . . . . ?
C10' C9' C8' C17' -129.5(8) . . . . ?
C11' C9' C8' C7' -176.2(6) . . . . ?
C10' C9' C8' C7' 54.9(8) . . . . ?
C6' C7' C8' C17' 133.5(8) . . . . ?
C6' C7' C8' C9' -50.7(9) . . . . ?
C14' C13' C16' C15 -179.0(4) . . . . ?
C12' C13' C16' C15 61.1(6) . . . . ?
C12 C13' C16' C15 -58.1(6) . . . . ?
C13' C16' C15 C14 27.6(6) . . . . ?
C16' C15 C14 C13 0.9(8) . . . . ?
C15 C14 C13 C16 -172.3(5) . . . . ?
C15 C14 C13 C12 4.0(8) . . . . ?
C11 C12 C13 C14 87.5(6) . . . . ?
C13' C12 C13 C14 -34.9(7) . . . . ?
C11 C12 C13 C16 -96.1(6) . . . . ?
C13' C12 C13 C16 141.5(5) . . . . ?
C11 C9 C8 C17 11.7(7) . . . . ?
C10 C9 C8 C17 -116.7(5) . . . . ?
C11 C9 C8 C7 -173.4(4) . . . . ?
C10 C9 C8 C7 58.2(5) . . . . ?
C17 C8 C7 C6 119.2(5) . . . . ?
C9 C8 C7 C6 -55.9(6) . . . . ?
C8 C7 C6 C5 53.9(6) . . . . ?
C4 C5 C6 C7 168.5(4) . . . . ?
C10 C5 C6 C7 -57.8(6) . . . . ?
C18 C4 C3 C2 -168.7(4) . . . . ?
C19 C4 C3 C2 79.2(5) . . . . ?
C5 C4 C3 C2 -48.1(6) . . . . ?
C4 C3 C2 C1 53.9(6) . . . . ?
C3 C2 C1 C10 -58.8(6) . . . . ?
C20 C10 C1 C2 -69.1(5) . . . . ?
C5 C10 C1 C2 56.1(5) . . . . ?
C9 C10 C1 C2 171.7(4) . . . . ?
C12' C13' C14' C15' 117.9(7) . . . . ?
C16' C13' C14' C15' -3.4(8) . . . . ?
C12 C13' C14' C15' -123.2(6) . . . . ?
O4 C41 C42 C80 -70.5(10) . . . . ?
O4 C41 C42 C56 50.0(12) . . . . ?
O4 C41 C42 C43 173.2(8) . . . . ?
C80 C42 C43 C75 -179.3(6) . . . . ?
C41 C42 C43 C75 -63.3(9) . . . . ?
C56 C42 C43 C75 56.9(9) . . . . ?
C80 C42 C43 C44 48.8(9) . . . . ?
C41 C42 C43 C44 164.7(7) . . . . ?
C56 C42 C43 C44 -75.1(9) . . . . ?
C75 C43 C44 C77 -60.7(7) . . . . ?
C42 C43 C44 C77 72.5(9) . . . . ?
C75 C43 C44 C78 178.1(5) . . . . ?
C42 C43 C44 C78 -48.8(8) . . . . ?
C75 C43 C44 C45 60.4(7) . . . . ?
C42 C43 C44 C45 -166.4(7) . . . . ?
C77 C44 C45 C46 -62.1(7) . . . . ?
C78 C44 C45 C46 56.5(7) . . . . ?
C43 C44 C45 C46 173.7(6) . . . . ?
C77 C44 C45 C73 65.5(7) . . . . ?
C78 C44 C45 C73 -175.9(6) . . . . ?
C43 C44 C45 C73 -58.7(7) . . . . ?
C73 C45 C46 C47 73.7(7) . . . . ?
C44 C45 C46 C47 -160.8(6) . . . . ?
C45 C46 C47 C57 84.8(7) . . . . ?
C45 C46 C47 C48 -151.1(6) . . . . ?
C57 C47 C48 C70 176.9(5) . . . . ?
C46 C47 C48 C70 51.3(7) . . . . ?
C57 C47 C48 C60 53.7(6) . . . . ?
C46 C47 C48 C60 -71.9(6) . . . . ?
C57 C47 C48 C49 -68.3(6) . . . . ?
C46 C47 C48 C49 166.1(5) . . . . ?
C70 C48 C49 C50 -77.1(7) . . . . ?
C60 C48 C49 C50 44.2(8) . . . . ?
C47 C48 C49 C50 163.8(6) . . . . ?
C48 C49 C50 C51 173.3(5) . . . . ?
C49 C50 C51 C63 113.8(6) . . . . ?
C49 C50 C51 C52 -119.0(6) . . . . ?
C50 C51 C52 C69 -62.5(6) . . . . ?
C63 C51 C52 C69 67.3(6) . . . . ?
C50 C51 C52 C68 57.2(6) . . . . ?
C63 C51 C52 C68 -173.0(5) . . . . ?
C50 C51 C52 C53 173.8(4) . . . . ?
C63 C51 C52 C53 -56.5(5) . . . . ?
C69 C52 C53 C61 -59.5(6) . . . . ?
C68 C52 C53 C61 176.6(4) . . . . ?
C51 C52 C53 C61 60.1(5) . . . . ?
C69 C52 C53 C54 71.9(6) . . . . ?
C68 C52 C53 C54 -52.1(6) . . . . ?
C51 C52 C53 C54 -168.5(4) . . . . ?
C61 C53 C54 C65 59.1(6) . . . . ?
C52 C53 C54 C65 -71.8(6) . . . . ?
C61 C53 C54 C55 -58.7(5) . . . . ?
C52 C53 C54 C55 170.3(4) . . . . ?
C61 C53 C54 C66 -176.2(4) . . . . ?
C52 C53 C54 C66 52.9(6) . . . . ?
C65 C54 C55 O5 -9.8(7) . . . . ?
C66 C54 C55 O5 -129.6(6) . . . . ?
C53 C54 C55 O5 113.4(6) . . . . ?
C65 C54 C55 O6 171.0(4) . . . . ?
C66 C54 C55 O6 51.1(6) . . . . ?
C53 C54 C55 O6 -65.8(5) . . . . ?
C46 C47 C57 C58 102.8(6) . . . . ?
C48 C47 C57 C58 -24.6(8) . . . . ?
C46 C47 C57 C72 -75.1(7) . . . . ?
C48 C47 C57 C72 157.5(5) . . . . ?
C72 C57 C58 C59 179.5(6) . . . . ?
C47 C57 C58 C59 1.5(10) . . . . ?
C57 C58 C59 C60 -8.0(9) . . . . ?
C70 C48 C60 C59 173.8(5) . . . . ?
C49 C48 C60 C59 56.2(6) . . . . ?
C47 C48 C60 C59 -62.8(6) . . . . ?
C58 C59 C60 C48 39.0(7) . . . . ?
C52 C53 C61 C62 -60.1(6) . . . . ?
C54 C53 C61 C62 167.3(4) . . . . ?
C53 C61 C62 C63 55.2(6) . . . . ?
C61 C62 C63 C64 124.2(6) . . . . ?
C61 C62 C63 C51 -55.4(6) . . . . ?
C50 C51 C63 C64 6.0(7) . . . . ?
C52 C51 C63 C64 -122.8(6) . . . . ?
C50 C51 C63 C62 -174.4(4) . . . . ?
C52 C51 C63 C62 56.8(6) . . . . ?
C65 C54 C66 C67 73.4(6) . . . . ?
C55 C54 C66 C67 -168.9(5) . . . . ?
C53 C54 C66 C67 -54.0(6) . . . . ?
C54 C66 C67 C68 58.0(6) . . . . ?
C66 C67 C68 C52 -57.8(7) . . . . ?
C69 C52 C68 C67 -73.5(6) . . . . ?
C53 C52 C68 C67 53.0(6) . . . . ?
C51 C52 C68 C67 168.2(5) . . . . ?
C60 C48 C70 C71 4.9(9) . . . . ?
C49 C48 C70 C71 126.9(7) . . . . ?
C47 C48 C70 C71 -116.8(8) . . . . ?
C46 C45 C73 C76 11.6(10) . . . . ?
C44 C45 C73 C76 -117.0(8) . . . . ?
C46 C45 C73 C74 -171.2(6) . . . . ?
C44 C45 C73 C74 60.2(8) . . . . ?
C76 C73 C74 C75 118.6(10) . . . . ?
C45 C73 C74 C75 -58.8(10) . . . . ?
C73 C74 C75 C43 57.7(11) . . . . ?
C42 C43 C75 C74 163.9(7) . . . . ?
C44 C43 C75 C74 -61.0(9) . . . . ?
C77 C44 C78 C79 -73.5(7) . . . . ?
C43 C44 C78 C79 51.4(7) . . . . ?
C45 C44 C78 C79 167.1(6) . . . . ?
C44 C78 C79 C80 -57.4(8) . . . . ?
C41 C42 C80 C79 -167.2(6) . . . . ?
C56 C42 C80 C79 73.3(8) . . . . ?
C43 C42 C80 C79 -52.4(8) . . . . ?
C78 C79 C80 C42 58.2(8) . . . . ?
O7 C81 C82 C112 -55.2(10) . . . . ?
O7 C81 C82 C111 64.6(12) . . . . ?
O7 C81 C82 C83 -171.4(8) . . . . ?
C112 C82 C83 C110 178.3(7) . . . . ?
C111 C82 C83 C110 53.4(10) . . . . ?
C81 C82 C83 C110 -65.8(10) . . . . ?
C112 C82 C83 C84 47.2(10) . . . . ?
C111 C82 C83 C84 -77.6(10) . . . . ?
C81 C82 C83 C84 163.2(8) . . . . ?
C110 C83 C84 C114 -179.4(6) . . . . ?
C82 C83 C84 C114 -48.0(9) . . . . ?
C110 C83 C84 C115 -56.4(8) . . . . ?
C82 C83 C84 C115 74.9(10) . . . . ?
C110 C83 C84 C85 62.6(8) . . . . ?
C82 C83 C84 C85 -166.1(7) . . . . ?
C114 C84 C85 C86 50.3(8) . . . . ?
C83 C84 C85 C86 169.0(7) . . . . ?
C115 C84 C85 C86 -68.6(8) . . . . ?
C114 C84 C85 C108 179.2(6) . . . . ?
C83 C84 C85 C108 -62.1(8) . . . . ?
C115 C84 C85 C108 60.3(8) . . . . ?
C108 C85 C86 C87 68.7(7) . . . . ?
C84 C85 C86 C87 -163.9(6) . . . . ?
C85 C86 C87 C106 56.4(8) . . . . ?
C85 C86 C87 C88 -178.7(6) . . . . ?
C106 C87 C88 C103 65.0(7) . . . . ?
C86 C87 C88 C103 -61.3(7) . . . . ?
C106 C87 C88 C89 -58.0(7) . . . . ?
C86 C87 C88 C89 175.7(5) . . . . ?
C106 C87 C88 C117 -171.9(6) . . . . ?
C86 C87 C88 C117 61.8(7) . . . . ?
C103 C88 C89 C90 24.2(9) . . . . ?
C87 C88 C89 C90 145.2(6) . . . . ?
C117 C88 C89 C90 -98.1(7) . . . . ?
C88 C89 C90 C91 178.5(5) . . . . ?
C89 C90 C91 C101 122.4(6) . . . . ?
C89 C90 C91 C92 -111.7(6) . . . . ?
C90 C91 C92 C119 -65.1(6) . . . . ?
C101 C91 C92 C119 62.9(6) . . . . ?
C90 C91 C92 C98 55.4(6) . . . . ?
C101 C91 C92 C98 -176.6(4) . . . . ?
C90 C91 C92 C93 171.1(4) . . . . ?
C101 C91 C92 C93 -60.9(5) . . . . ?
C119 C92 C93 C99 -58.9(5) . . . . ?
C98 C92 C93 C99 177.1(4) . . . . ?
C91 C92 C93 C99 61.7(5) . . . . ?
C119 C92 C93 C94 72.0(5) . . . . ?
C98 C92 C93 C94 -52.0(6) . . . . ?
C91 C92 C93 C94 -167.4(4) . . . . ?
C99 C93 C94 C120 59.0(6) . . . . ?
C92 C93 C94 C120 -71.7(6) . . . . ?
C99 C93 C94 C95 -61.4(5) . . . . ?
C92 C93 C94 C95 168.0(4) . . . . ?
C99 C93 C94 C96 -176.6(5) . . . . ?
C92 C93 C94 C96 52.7(6) . . . . ?
C120 C94 C95 O9 -5.3(6) . . . . ?
C93 C94 C95 O9 119.3(5) . . . . ?
C96 C94 C95 O9 -125.0(5) . . . . ?
C120 C94 C95 O8 173.0(4) . . . . ?
C93 C94 C95 O8 -62.4(5) . . . . ?
C96 C94 C95 O8 53.4(5) . . . . ?
C120 C94 C96 C97 72.3(5) . . . . ?
C95 C94 C96 C97 -169.5(4) . . . . ?
C93 C94 C96 C97 -54.7(6) . . . . ?
C94 C96 C97 C98 59.0(6) . . . . ?
C96 C97 C98 C92 -59.1(6) . . . . ?
C119 C92 C98 C97 -72.7(6) . . . . ?
C93 C92 C98 C97 53.6(6) . . . . ?
C91 C92 C98 C97 167.5(5) . . . . ?
C92 C93 C99 C100 -57.6(6) . . . . ?
C94 C93 C99 C100 169.9(4) . . . . ?
C93 C99 C100 C101 51.3(6) . . . . ?
C99 C100 C101 C102 126.5(5) . . . . ?
C99 C100 C101 C91 -53.7(6) . . . . ?
C90 C91 C101 C102 7.2(8) . . . . ?
C92 C91 C101 C102 -121.0(6) . . . . ?
C90 C91 C101 C100 -172.5(4) . . . . ?
C92 C91 C101 C100 59.3(6) . . . . ?
C89 C88 C103 C104 62.3(7) . . . . ?
C87 C88 C103 C104 -57.8(7) . . . . ?
C117 C88 C103 C104 -179.3(5) . . . . ?
C88 C103 C104 C105 25.1(8) . . . . ?
C103 C104 C105 C106 1.9(10) . . . . ?
C104 C105 C106 C87 5.2(10) . . . . ?
C104 C105 C106 C107 -169.9(7) . . . . ?
C88 C87 C106 C105 -37.5(8) . . . . ?
C86 C87 C106 C105 89.6(7) . . . . ?
C88 C87 C106 C107 138.0(6) . . . . ?
C86 C87 C106 C107 -95.0(7) . . . . ?
C86 C85 C108 C116 17.2(10) . . . . ?
C84 C85 C108 C116 -113.9(8) . . . . ?
C86 C85 C108 C109 -168.1(6) . . . . ?
C84 C85 C108 C109 60.8(9) . . . . ?
C116 C108 C109 C110 122.1(10) . . . . ?
C85 C108 C109 C110 -52.8(11) . . . . ?
C82 C83 C110 C109 168.4(8) . . . . ?
C84 C83 C110 C109 -57.9(10) . . . . ?
C108 C109 C110 C83 50.3(12) . . . . ?
C111 C82 C112 C113 75.3(8) . . . . ?
C81 C82 C112 C113 -167.0(6) . . . . ?
C83 C82 C112 C113 -52.1(8) . . . . ?
C82 C112 C113 C114 58.2(9) . . . . ?
C83 C84 C114 C113 52.2(7) . . . . ?
C115 C84 C114 C113 -74.0(7) . . . . ?
C85 C84 C114 C113 166.7(5) . . . . ?
C112 C113 C114 C84 -56.8(8) . . . . ?
C103 C88 C117 C118 -10.2(10) . . . . ?
C89 C88 C117 C118 112.6(8) . . . . ?
C87 C88 C117 C118 -131.7(8) . . . . ?

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
O4 H4 O1 0.84 2.03 2.766(9) 146.2 1_646
O8 H8 O2 0.84 1.80 2.629(5) 166.9 .
O7 H7 O4 0.84 1.93 2.737(10) 159.6 1_464
O6 H6 O9 0.84 1.83 2.653(5) 166.9 1_565
C41 H41B O1 0.99 2.66 3.172(12) 112.4 1_646
O3 H3 O1S 0.84 1.79 2.631(8) 174.5 .
O2 H2 O5 0.84 1.97 2.811(5) 176.2 1_645
O4 H4 O1 0.84 2.03 2.766(9) 146.2 1_646
O8 H8 O2 0.84 1.80 2.629(5) 166.9 .
O7 H7 O4 0.84 1.93 2.737(10) 159.6 1_464
O6 H6 O9 0.84 1.83 2.653(5) 166.9 1_565
O3 H3 O1S 0.84 1.79 2.631(8) 174.5 .
O2 H2 O5 0.84 1.97 2.811(5) 176.2 1_645
O2 H2 O5 0.84 1.97 2.811(5) 176.2 1_645
O3 H3 O1S 0.84 1.79 2.631(8) 174.5 .
C41 H41B O1 0.99 2.66 3.172(12) 112.4 1_646
O6 H6 O9 0.84 1.83 2.653(5) 166.9 1_565
O7 H7 O4 0.84 1.93 2.737(10) 159.6 1_464
O8 H8 O2 0.84 1.80 2.629(5) 166.9 .
O4 H4 O1 0.84 2.03 2.766(9) 146.2 1_646

_refine_diff_density_max         0.690
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.064

