# Electronic Supplementary Material (ESI) for Materials 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_150620i
_database_code_depnum_ccdc_archive 'CCDC 2089350'
loop_
_audit_author_name
_audit_author_address
RMBPF
;Northwest Aagriculture and Forest University
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H28 O3'
_chemical_formula_weight         544.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0977(9)
_cell_length_b                   13.5881(12)
_cell_length_c                   22.1586(19)
_cell_angle_alpha                83.247(2)
_cell_angle_beta                 78.4920(10)
_cell_angle_gamma                73.7420(10)
_cell_volume                     2853.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1266
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      17.777

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9752
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14661
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.1521
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9890
_reflns_number_gt                3243
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0002P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9890
_refine_ls_number_parameters     761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1817
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.0785
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   0.774
_refine_ls_restrained_S_all      0.774
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5753(2) 0.11818(17) -0.01813(11) 0.0865(8) Uani 1 1 d . . .
O2 O 0.4735(2) -0.45421(18) 0.26746(11) 0.0789(8) Uani 1 1 d . . .
O3 O 0.9860(3) 0.67555(18) -0.22280(12) 0.1018(10) Uani 1 1 d . . .
O4 O 0.3873(3) 0.53434(19) 0.58412(12) 0.1046(10) Uani 1 1 d . . .
O5 O 0.5034(3) 0.01559(19) 0.27709(13) 0.0951(9) Uani 1 1 d . . .
O6 O -0.1605(3) 1.20067(18) 0.77231(12) 0.0937(9) Uani 1 1 d . . .
C1 C 0.6762(4) 0.1051(3) 0.00649(15) 0.0587(10) Uani 1 1 d . . .
C2 C 0.7425(3) 0.0118(3) 0.04399(14) 0.0557(9) Uani 1 1 d . . .
C3 C 0.7032(3) -0.0775(2) 0.05961(13) 0.0579(9) Uani 1 1 d . . .
H3 H 0.6270 -0.0872 0.0457 0.069 Uiso 1 1 calc R . .
C4 C 0.7793(3) -0.1543(3) 0.09697(14) 0.0558(9) Uani 1 1 d . . .
C5 C 0.8933(3) -0.1366(3) 0.11622(14) 0.0638(10) Uani 1 1 d . . .
H5 H 0.9445 -0.1876 0.1407 0.077 Uiso 1 1 calc R . .
C6 C 0.9336(3) -0.0462(2) 0.10042(14) 0.0635(10) Uani 1 1 d . . .
H6 H 1.0106 -0.0369 0.1138 0.076 Uiso 1 1 calc R . .
C7 C 0.8566(3) 0.0301(3) 0.06421(14) 0.0548(9) Uani 1 1 d . . .
C8 C 0.8704(4) 0.1341(2) 0.03912(14) 0.0549(9) Uani 1 1 d . . .
C9 C 0.9643(3) 0.1875(3) 0.04330(14) 0.0646(10) Uani 1 1 d . . .
H9 H 1.0354 0.1592 0.0661 0.077 Uiso 1 1 calc R . .
C10 C 0.9527(3) 0.2845(3) 0.01325(14) 0.0628(10) Uani 1 1 d . . .
H10 H 1.0179 0.3200 0.0154 0.075 Uiso 1 1 calc R . .
C11 C 0.8442(4) 0.3298(3) -0.02035(14) 0.0567(9) Uani 1 1 d . . .
C12 C 0.7472(3) 0.2759(3) -0.02275(13) 0.0625(10) Uani 1 1 d . . .
H12 H 0.6727 0.3055 -0.0435 0.075 Uiso 1 1 calc R . .
C13 C 0.7612(3) 0.1788(3) 0.00557(14) 0.0566(9) Uani 1 1 d . . .
C14 C 0.7362(3) -0.2510(3) 0.11636(16) 0.0555(9) Uani 1 1 d . . .
C15 C 0.7527(3) -0.2991(2) 0.17479(15) 0.0608(10) Uani 1 1 d . . .
H15 H 0.7931 -0.2717 0.2007 0.073 Uiso 1 1 calc R . .
C16 C 0.7089(3) -0.3880(3) 0.19428(14) 0.0642(10) Uani 1 1 d . . .
H16 H 0.7184 -0.4177 0.2337 0.077 Uiso 1 1 calc R . .
C17 C 0.6520(3) -0.4332(3) 0.15689(16) 0.0573(10) Uani 1 1 d . . .
C18 C 0.6387(3) -0.3867(3) 0.09828(16) 0.0668(10) Uani 1 1 d . . .
H18 H 0.6026 -0.4161 0.0716 0.080 Uiso 1 1 calc R . .
C19 C 0.6789(3) -0.2968(3) 0.07926(15) 0.0654(10) Uani 1 1 d . . .
H19 H 0.6668 -0.2663 0.0402 0.078 Uiso 1 1 calc R . .
C20 C 0.6138(4) -0.5310(3) 0.17886(17) 0.0612(10) Uani 1 1 d . . .
C21 C 0.5269(4) -0.5412(3) 0.23582(18) 0.0681(11) Uani 1 1 d . . .
C22 C 0.4982(4) -0.6334(3) 0.25709(18) 0.0971(14) Uani 1 1 d . . .
H22 H 0.4423 -0.6395 0.2954 0.116 Uiso 1 1 calc R . .
C23 C 0.5520(5) -0.7159(3) 0.2217(2) 0.1190(17) Uani 1 1 d . . .
H23 H 0.5323 -0.7782 0.2365 0.143 Uiso 1 1 calc R . .
C24 C 0.6346(5) -0.7090(3) 0.1648(2) 0.1181(17) Uani 1 1 d . . .
H24 H 0.6698 -0.7654 0.1407 0.142 Uiso 1 1 calc R . .
C25 C 0.6639(4) -0.6162(3) 0.14439(16) 0.0842(12) Uani 1 1 d . . .
H25 H 0.7195 -0.6109 0.1059 0.101 Uiso 1 1 calc R . .
C26 C 0.3715(3) -0.4576(2) 0.32189(14) 0.0827(12) Uani 1 1 d . . .
H26A H 0.2970 -0.4809 0.3125 0.124 Uiso 1 1 calc R . .
H26B H 0.3344 -0.3901 0.3370 0.124 Uiso 1 1 calc R . .
H26C H 0.4145 -0.5040 0.3529 0.124 Uiso 1 1 calc R . .
C27 C 0.8341(4) 0.4335(3) -0.05208(15) 0.0588(10) Uani 1 1 d . . .
C28 C 0.9527(3) 0.4666(2) -0.07552(14) 0.0649(10) Uani 1 1 d . . .
H28 H 1.0398 0.4232 -0.0709 0.078 Uiso 1 1 calc R . .
C29 C 0.9456(4) 0.5629(3) -0.10575(14) 0.0647(10) Uani 1 1 d . . .
H29 H 1.0276 0.5827 -0.1212 0.078 Uiso 1 1 calc R . .
C30 C 0.8168(4) 0.6300(3) -0.11314(15) 0.0625(10) Uani 1 1 d . . .
C31 C 0.6979(4) 0.5968(3) -0.09020(15) 0.0743(11) Uani 1 1 d . . .
H31 H 0.6107 0.6403 -0.0948 0.089 Uiso 1 1 calc R . .
C32 C 0.7054(4) 0.5003(3) -0.06052(15) 0.0710(11) Uani 1 1 d . . .
H32 H 0.6236 0.4798 -0.0460 0.085 Uiso 1 1 calc R . .
C33 C 0.8088(4) 0.7373(3) -0.14074(18) 0.0676(10) Uani 1 1 d . . .
C34 C 0.8987(4) 0.7588(3) -0.19419(19) 0.0766(12) Uani 1 1 d . . .
C35 C 0.8943(4) 0.8585(3) -0.21642(17) 0.0925(14) Uani 1 1 d . . .
H35 H 0.9542 0.8717 -0.2523 0.111 Uiso 1 1 calc R . .
C36 C 0.8009(5) 0.9382(3) -0.1853(2) 0.1084(16) Uani 1 1 d . . .
H36 H 0.7999 1.0054 -0.1998 0.130 Uiso 1 1 calc R . .
C37 C 0.7083(5) 0.9206(3) -0.1328(2) 0.0991(15) Uani 1 1 d . . .
H37 H 0.6443 0.9750 -0.1123 0.119 Uiso 1 1 calc R . .
C38 C 0.7134(4) 0.8197(3) -0.11155(16) 0.0800(12) Uani 1 1 d . . .
H38 H 0.6507 0.8069 -0.0766 0.096 Uiso 1 1 calc R . .
C39 C 1.0871(4) 0.6914(2) -0.27463(16) 0.1213(17) Uani 1 1 d . . .
H39A H 1.0406 0.7313 -0.3068 0.182 Uiso 1 1 calc R . .
H39B H 1.1428 0.6263 -0.2893 0.182 Uiso 1 1 calc R . .
H39C H 1.1465 0.7275 -0.2630 0.182 Uiso 1 1 calc R . .
C40 C 0.3014(4) 0.5725(3) 0.55110(17) 0.0777(12) Uani 1 1 d . . .
C41 C 0.2544(4) 0.5201(3) 0.50711(15) 0.0637(10) Uani 1 1 d . . .
C42 C 0.2969(3) 0.4195(3) 0.49176(15) 0.0705(11) Uani 1 1 d . . .
H42 H 0.3677 0.3728 0.5093 0.085 Uiso 1 1 calc R . .
C43 C 0.2333(4) 0.3875(3) 0.44961(15) 0.0614(10) Uani 1 1 d . . .
C44 C 0.1270(3) 0.4612(3) 0.42384(14) 0.0673(11) Uani 1 1 d . . .
H44 H 0.0831 0.4412 0.3961 0.081 Uiso 1 1 calc R . .
C45 C 0.0869(4) 0.5618(3) 0.43881(15) 0.0686(11) Uani 1 1 d . . .
H45 H 0.0172 0.6093 0.4210 0.082 Uiso 1 1 calc R . .
C46 C 0.1498(4) 0.5919(3) 0.48000(16) 0.0611(10) Uani 1 1 d . . .
C47 C 0.1241(4) 0.6910(3) 0.50639(15) 0.0603(10) Uani 1 1 d . . .
C48 C 0.0284(4) 0.7832(3) 0.49687(15) 0.0705(11) Uani 1 1 d . . .
H48 H -0.0310 0.7907 0.4685 0.085 Uiso 1 1 calc R . .
C49 C 0.0223(4) 0.8647(3) 0.53044(16) 0.0706(11) Uani 1 1 d . . .
H49 H -0.0435 0.9268 0.5245 0.085 Uiso 1 1 calc R . .
C50 C 0.1115(4) 0.8576(3) 0.57330(16) 0.0665(10) Uani 1 1 d . . .
C51 C 0.2109(4) 0.7637(3) 0.58079(15) 0.0723(11) Uani 1 1 d . . .
H51 H 0.2737 0.7569 0.6075 0.087 Uiso 1 1 calc R . .
C52 C 0.2159(4) 0.6813(3) 0.54864(16) 0.0651(10) Uani 1 1 d . . .
C53 C 0.2763(3) 0.2802(3) 0.43101(17) 0.0623(10) Uani 1 1 d . . .
C54 C 0.2608(3) 0.2564(3) 0.37379(15) 0.0661(10) Uani 1 1 d . . .
H54 H 0.2210 0.3090 0.3468 0.079 Uiso 1 1 calc R . .
C55 C 0.3028(3) 0.1570(3) 0.35613(15) 0.0705(11) Uani 1 1 d . . .
H55 H 0.2912 0.1440 0.3175 0.085 Uiso 1 1 calc R . .
C56 C 0.3623(3) 0.0754(3) 0.39505(18) 0.0681(11) Uani 1 1 d . . .
C57 C 0.3751(3) 0.0994(3) 0.45225(17) 0.0814(12) Uani 1 1 d . . .
H57 H 0.4125 0.0465 0.4797 0.098 Uiso 1 1 calc R . .
C58 C 0.3343(4) 0.1990(3) 0.47012(16) 0.0828(12) Uani 1 1 d . . .
H58 H 0.3459 0.2118 0.5088 0.099 Uiso 1 1 calc R . .
C59 C 0.4051(4) -0.0329(3) 0.3778(2) 0.0739(11) Uani 1 1 d . . .
C60 C 0.4742(4) -0.0617(4) 0.3186(2) 0.0780(12) Uani 1 1 d . . .
C61 C 0.5147(4) -0.1641(4) 0.3046(2) 0.0951(14) Uani 1 1 d . . .
H61 H 0.5578 -0.1817 0.2647 0.114 Uiso 1 1 calc R . .
C62 C 0.4912(5) -0.2400(4) 0.3497(3) 0.1158(18) Uani 1 1 d . . .
H62 H 0.5215 -0.3087 0.3408 0.139 Uiso 1 1 calc R . .
C63 C 0.4232(4) -0.2127(4) 0.4072(2) 0.1095(17) Uani 1 1 d . . .
H63 H 0.4045 -0.2632 0.4372 0.131 Uiso 1 1 calc R . .
C64 C 0.3817(4) -0.1114(4) 0.42153(18) 0.0901(13) Uani 1 1 d . . .
H64 H 0.3369 -0.0951 0.4614 0.108 Uiso 1 1 calc R . .
C65 C 0.5872(4) -0.0111(3) 0.21854(16) 0.1281(18) Uani 1 1 d . . .
H65A H 0.6783 -0.0529 0.2243 0.192 Uiso 1 1 calc R . .
H65B H 0.5964 0.0503 0.1937 0.192 Uiso 1 1 calc R . .
H65C H 0.5433 -0.0487 0.1982 0.192 Uiso 1 1 calc R . .
C66 C 0.0939(4) 0.9477(3) 0.60880(15) 0.0684(11) Uani 1 1 d . . .
C67 C 0.2039(4) 0.9759(3) 0.62213(16) 0.0854(12) Uani 1 1 d . . .
H67 H 0.2945 0.9352 0.6106 0.103 Uiso 1 1 calc R . .
C68 C 0.1833(4) 1.0645(3) 0.65274(16) 0.0808(12) Uani 1 1 d . . .
H68 H 0.2604 1.0819 0.6609 0.097 Uiso 1 1 calc R . .
C69 C 0.0503(4) 1.1268(3) 0.67119(15) 0.0704(11) Uani 1 1 d . . .
C70 C -0.0620(4) 1.0967(3) 0.65933(15) 0.0739(11) Uani 1 1 d . . .
H70 H -0.1529 1.1361 0.6719 0.089 Uiso 1 1 calc R . .
C71 C -0.0403(4) 1.0090(3) 0.62919(15) 0.0717(11) Uani 1 1 d . . .
H71 H -0.1173 0.9900 0.6222 0.086 Uiso 1 1 calc R . .
C72 C 0.0305(5) 1.2266(3) 0.6975(2) 0.0766(12) Uani 1 1 d . . .
C73 C -0.0793(5) 1.2647(3) 0.7456(2) 0.0806(13) Uani 1 1 d . . .
C74 C -0.0989(5) 1.3613(4) 0.76643(19) 0.0945(14) Uani 1 1 d . . .
H74 H -0.1702 1.3848 0.7992 0.113 Uiso 1 1 calc R . .
C75 C -0.0115(6) 1.4223(4) 0.7381(3) 0.1081(17) Uani 1 1 d . . .
H75 H -0.0266 1.4878 0.7512 0.130 Uiso 1 1 calc R . .
C76 C 0.0964(5) 1.3873(4) 0.6913(2) 0.1031(16) Uani 1 1 d . . .
H76 H 0.1557 1.4281 0.6730 0.124 Uiso 1 1 calc R . .
C77 C 0.1166(4) 1.2901(4) 0.67145(17) 0.0897(13) Uani 1 1 d . . .
H77 H 0.1904 1.2666 0.6396 0.108 Uiso 1 1 calc R . .
C78 C -0.2834(4) 1.2376(3) 0.81674(16) 0.1225(17) Uani 1 1 d . . .
H78A H -0.2571 1.2551 0.8526 0.184 Uiso 1 1 calc R . .
H78B H -0.3322 1.1850 0.8283 0.184 Uiso 1 1 calc R . .
H78C H -0.3433 1.2973 0.7992 0.184 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.210(3) . ?
O2 C21 1.367(3) . ?
O2 C26 1.427(3) . ?
O3 C34 1.359(3) . ?
O3 C39 1.416(3) . ?
O4 C40 1.212(4) . ?
O5 C60 1.368(4) . ?
O5 C65 1.425(3) . ?
O6 C73 1.365(4) . ?
O6 C78 1.428(3) . ?
C1 C13 1.487(4) . ?
C1 C2 1.498(4) . ?
C2 C3 1.366(4) . ?
C2 C7 1.409(4) . ?
C3 C4 1.403(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(4) . ?
C4 C14 1.488(4) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.490(4) . ?
C8 C9 1.368(4) . ?
C8 C13 1.408(4) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.405(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(4) . ?
C11 C27 1.485(4) . ?
C12 C13 1.375(4) . ?
C12 H12 0.9300 . ?
C14 C19 1.382(4) . ?
C14 C15 1.399(3) . ?
C15 C16 1.392(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(4) . ?
C17 C20 1.487(4) . ?
C18 C19 1.387(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.381(4) . ?
C20 C21 1.403(4) . ?
C21 C22 1.373(4) . ?
C22 C23 1.365(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.380(4) . ?
C27 C32 1.394(4) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(4) . ?
C30 C33 1.500(4) . ?
C31 C32 1.385(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.385(4) . ?
C33 C34 1.397(4) . ?
C34 C35 1.378(4) . ?
C35 C36 1.372(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.388(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C52 1.490(4) . ?
C40 C41 1.490(5) . ?
C41 C42 1.374(4) . ?
C41 C46 1.403(4) . ?
C42 C43 1.402(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.410(4) . ?
C43 C53 1.484(4) . ?
C44 C45 1.374(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.367(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.466(4) . ?
C47 C48 1.375(4) . ?
C47 C52 1.415(4) . ?
C48 C49 1.387(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.413(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.401(4) . ?
C50 C66 1.481(4) . ?
C51 C52 1.380(4) . ?
C51 H51 0.9300 . ?
C53 C58 1.388(4) . ?
C53 C54 1.393(4) . ?
C54 C55 1.377(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.394(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.384(4) . ?
C56 C59 1.486(4) . ?
C57 C58 1.381(4) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C64 1.393(4) . ?
C59 C60 1.402(4) . ?
C60 C61 1.390(4) . ?
C61 C62 1.385(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.360(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.378(4) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.366(4) . ?
C66 C71 1.395(4) . ?
C67 C68 1.396(4) . ?
C67 H67 0.9300 . ?
C68 C69 1.383(4) . ?
C68 H68 0.9300 . ?
C69 C70 1.388(4) . ?
C69 C72 1.486(5) . ?
C70 C71 1.377(4) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 C77 1.391(5) . ?
C72 C73 1.403(5) . ?
C73 C74 1.391(5) . ?
C74 C75 1.388(5) . ?
C74 H74 0.9300 . ?
C75 C76 1.365(5) . ?
C75 H75 0.9300 . ?
C76 C77 1.390(5) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 O2 C26 117.6(3) . . ?
C34 O3 C39 118.6(3) . . ?
C60 O5 C65 118.4(3) . . ?
C73 O6 C78 120.1(3) . . ?
O1 C1 C13 127.0(3) . . ?
O1 C1 C2 127.7(4) . . ?
C13 C1 C2 105.3(3) . . ?
C3 C2 C7 122.5(3) . . ?
C3 C2 C1 128.9(3) . . ?
C7 C2 C1 108.7(3) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C14 121.3(3) . . ?
C3 C4 C14 120.2(3) . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C6 C7 C2 118.8(3) . . ?
C6 C7 C8 132.6(3) . . ?
C2 C7 C8 108.6(3) . . ?
C9 C8 C13 119.6(3) . . ?
C9 C8 C7 132.5(3) . . ?
C13 C8 C7 107.9(3) . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 C27 121.3(3) . . ?
C10 C11 C27 120.1(3) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 C1 129.7(3) . . ?
C8 C13 C1 109.5(3) . . ?
C19 C14 C15 117.2(3) . . ?
C19 C14 C4 123.1(3) . . ?
C15 C14 C4 119.7(3) . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 117.6(3) . . ?
C16 C17 C20 119.7(3) . . ?
C18 C17 C20 122.6(3) . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C14 C19 C18 122.2(3) . . ?
C14 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C25 C20 C21 117.0(3) . . ?
C25 C20 C17 121.4(4) . . ?
C21 C20 C17 121.6(3) . . ?
O2 C21 C22 123.3(4) . . ?
O2 C21 C20 115.7(3) . . ?
C22 C21 C20 121.1(4) . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.4(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 118.2(4) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C24 C25 C20 122.6(4) . . ?
C24 C25 H25 118.7 . . ?
C20 C25 H25 118.7 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 117.4(3) . . ?
C28 C27 C11 121.0(3) . . ?
C32 C27 C11 121.6(3) . . ?
C27 C28 C29 121.9(3) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 117.7(3) . . ?
C31 C30 C33 121.9(3) . . ?
C29 C30 C33 120.2(3) . . ?
C30 C31 C32 121.6(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C27 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C38 C33 C34 117.6(3) . . ?
C38 C33 C30 119.8(4) . . ?
C34 C33 C30 122.5(4) . . ?
O3 C34 C35 123.3(4) . . ?
O3 C34 C33 115.5(4) . . ?
C35 C34 C33 121.2(4) . . ?
C36 C35 C34 119.5(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 121.3(4) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C38 118.2(4) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C33 C38 C37 122.1(4) . . ?
C33 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 C52 126.6(4) . . ?
O4 C40 C41 127.5(4) . . ?
C52 C40 C41 105.9(3) . . ?
C42 C41 C46 120.7(4) . . ?
C42 C41 C40 130.6(4) . . ?
C46 C41 C40 108.8(4) . . ?
C41 C42 C43 119.9(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 118.1(3) . . ?
C42 C43 C53 122.0(4) . . ?
C44 C43 C53 119.9(4) . . ?
C45 C44 C43 121.5(3) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C41 120.0(4) . . ?
C45 C46 C47 131.5(4) . . ?
C41 C46 C47 108.3(4) . . ?
C48 C47 C52 120.1(4) . . ?
C48 C47 C46 130.5(4) . . ?
C52 C47 C46 109.4(3) . . ?
C47 C48 C49 118.5(4) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C48 C49 C50 122.9(3) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
C51 C50 C49 117.4(4) . . ?
C51 C50 C66 123.5(4) . . ?
C49 C50 C66 119.1(4) . . ?
C52 C51 C50 120.2(4) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C47 120.8(4) . . ?
C51 C52 C40 131.5(4) . . ?
C47 C52 C40 107.6(4) . . ?
C58 C53 C54 117.1(4) . . ?
C58 C53 C43 121.1(4) . . ?
C54 C53 C43 121.7(4) . . ?
C55 C54 C53 121.7(3) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 121.3(3) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C57 C56 C55 116.7(4) . . ?
C57 C56 C59 120.9(4) . . ?
C55 C56 C59 122.4(4) . . ?
C58 C57 C56 122.4(4) . . ?
C58 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C57 C58 C53 120.8(3) . . ?
C57 C58 H58 119.6 . . ?
C53 C58 H58 119.6 . . ?
C64 C59 C60 117.0(4) . . ?
C64 C59 C56 120.4(4) . . ?
C60 C59 C56 122.6(4) . . ?
O5 C60 C61 122.8(4) . . ?
O5 C60 C59 116.3(4) . . ?
C61 C60 C59 120.8(4) . . ?
C62 C61 C60 120.3(4) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C63 C62 C61 119.2(5) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 121.0(5) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C63 C64 C59 121.6(4) . . ?
C63 C64 H64 119.2 . . ?
C59 C64 H64 119.2 . . ?
O5 C65 H65A 109.5 . . ?
O5 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O5 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C71 117.1(4) . . ?
C67 C66 C50 123.2(4) . . ?
C71 C66 C50 119.7(4) . . ?
C66 C67 C68 121.4(4) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 H67 119.3 . . ?
C69 C68 C67 121.2(4) . . ?
C69 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C68 C69 C70 117.4(4) . . ?
C68 C69 C72 120.7(4) . . ?
C70 C69 C72 121.6(4) . . ?
C71 C70 C69 120.7(4) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C70 C71 C66 122.0(4) . . ?
C70 C71 H71 119.0 . . ?
C66 C71 H71 119.0 . . ?
C77 C72 C73 117.1(4) . . ?
C77 C72 C69 119.9(5) . . ?
C73 C72 C69 122.8(5) . . ?
O6 C73 C74 122.3(5) . . ?
O6 C73 C72 116.8(5) . . ?
C74 C73 C72 120.9(5) . . ?
C75 C74 C73 119.7(5) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C76 C75 C74 120.7(5) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C77 119.2(5) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C76 C77 C72 122.3(4) . . ?
C76 C77 H77 118.8 . . ?
C72 C77 H77 118.8 . . ?
O6 C78 H78A 109.5 . . ?
O6 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O6 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -1.3(6) . . . . ?
C13 C1 C2 C3 178.9(3) . . . . ?
O1 C1 C2 C7 -179.5(3) . . . . ?
C13 C1 C2 C7 0.7(4) . . . . ?
C7 C2 C3 C4 -0.3(5) . . . . ?
C1 C2 C3 C4 -178.2(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C2 C3 C4 C14 178.1(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C14 C4 C5 C6 -178.1(3) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C5 C6 C7 C2 -1.2(5) . . . . ?
C5 C6 C7 C8 -179.8(3) . . . . ?
C3 C2 C7 C6 1.2(5) . . . . ?
C1 C2 C7 C6 179.5(3) . . . . ?
C3 C2 C7 C8 -179.9(3) . . . . ?
C1 C2 C7 C8 -1.6(4) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C2 C7 C8 C9 -178.1(3) . . . . ?
C6 C7 C8 C13 -179.4(3) . . . . ?
C2 C7 C8 C13 1.9(4) . . . . ?
C13 C8 C9 C10 -1.4(5) . . . . ?
C7 C8 C9 C10 178.5(3) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C9 C10 C11 C27 -180.0(3) . . . . ?
C10 C11 C12 C13 -2.2(5) . . . . ?
C27 C11 C12 C13 178.2(3) . . . . ?
C11 C12 C13 C8 2.3(5) . . . . ?
C11 C12 C13 C1 -176.5(3) . . . . ?
C9 C8 C13 C12 -0.4(5) . . . . ?
C7 C8 C13 C12 179.6(3) . . . . ?
C9 C8 C13 C1 178.6(3) . . . . ?
C7 C8 C13 C1 -1.4(4) . . . . ?
O1 C1 C13 C12 -0.5(6) . . . . ?
C2 C1 C13 C12 179.3(3) . . . . ?
O1 C1 C13 C8 -179.3(3) . . . . ?
C2 C1 C13 C8 0.4(4) . . . . ?
C5 C4 C14 C19 -146.7(3) . . . . ?
C3 C4 C14 C19 34.6(5) . . . . ?
C5 C4 C14 C15 33.6(5) . . . . ?
C3 C4 C14 C15 -145.1(3) . . . . ?
C19 C14 C15 C16 -1.7(5) . . . . ?
C4 C14 C15 C16 178.0(3) . . . . ?
C14 C15 C16 C17 1.8(5) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C15 C16 C17 C20 176.8(3) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C20 C17 C18 C19 -178.4(3) . . . . ?
C15 C14 C19 C18 0.0(5) . . . . ?
C4 C14 C19 C18 -179.7(3) . . . . ?
C17 C18 C19 C14 1.6(5) . . . . ?
C16 C17 C20 C25 -126.2(4) . . . . ?
C18 C17 C20 C25 50.8(5) . . . . ?
C16 C17 C20 C21 53.0(5) . . . . ?
C18 C17 C20 C21 -130.1(4) . . . . ?
C26 O2 C21 C22 -6.9(5) . . . . ?
C26 O2 C21 C20 172.6(3) . . . . ?
C25 C20 C21 O2 -176.9(3) . . . . ?
C17 C20 C21 O2 3.9(5) . . . . ?
C25 C20 C21 C22 2.6(5) . . . . ?
C17 C20 C21 C22 -176.6(4) . . . . ?
O2 C21 C22 C23 177.8(4) . . . . ?
C20 C21 C22 C23 -1.6(6) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 C25 0.9(8) . . . . ?
C23 C24 C25 C20 0.1(7) . . . . ?
C21 C20 C25 C24 -1.8(6) . . . . ?
C17 C20 C25 C24 177.4(4) . . . . ?
C12 C11 C27 C28 -148.7(3) . . . . ?
C10 C11 C27 C28 31.7(5) . . . . ?
C12 C11 C27 C32 30.0(5) . . . . ?
C10 C11 C27 C32 -149.6(3) . . . . ?
C32 C27 C28 C29 0.8(5) . . . . ?
C11 C27 C28 C29 179.5(3) . . . . ?
C27 C28 C29 C30 0.3(5) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C28 C29 C30 C33 174.5(3) . . . . ?
C29 C30 C31 C32 0.3(5) . . . . ?
C33 C30 C31 C32 -175.0(3) . . . . ?
C30 C31 C32 C27 0.8(6) . . . . ?
C28 C27 C32 C31 -1.3(5) . . . . ?
C11 C27 C32 C31 180.0(3) . . . . ?
C31 C30 C33 C38 44.4(5) . . . . ?
C29 C30 C33 C38 -130.8(4) . . . . ?
C31 C30 C33 C34 -138.4(4) . . . . ?
C29 C30 C33 C34 46.4(5) . . . . ?
C39 O3 C34 C35 6.4(6) . . . . ?
C39 O3 C34 C33 -175.4(3) . . . . ?
C38 C33 C34 O3 -177.1(3) . . . . ?
C30 C33 C34 O3 5.6(5) . . . . ?
C38 C33 C34 C35 1.2(6) . . . . ?
C30 C33 C34 C35 -176.1(4) . . . . ?
O3 C34 C35 C36 178.7(4) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C34 C35 C36 C37 -1.7(7) . . . . ?
C35 C36 C37 C38 1.0(7) . . . . ?
C34 C33 C38 C37 -1.9(6) . . . . ?
C30 C33 C38 C37 175.5(4) . . . . ?
C36 C37 C38 C33 0.9(6) . . . . ?
O4 C40 C41 C42 -1.9(7) . . . . ?
C52 C40 C41 C42 -179.2(3) . . . . ?
O4 C40 C41 C46 177.8(4) . . . . ?
C52 C40 C41 C46 0.4(4) . . . . ?
C46 C41 C42 C43 -1.4(5) . . . . ?
C40 C41 C42 C43 178.3(3) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C41 C42 C43 C53 179.3(3) . . . . ?
C42 C43 C44 C45 0.6(5) . . . . ?
C53 C43 C44 C45 -178.4(3) . . . . ?
C43 C44 C45 C46 -0.6(5) . . . . ?
C44 C45 C46 C41 -0.4(5) . . . . ?
C44 C45 C46 C47 -176.6(3) . . . . ?
C42 C41 C46 C45 1.3(5) . . . . ?
C40 C41 C46 C45 -178.4(3) . . . . ?
C42 C41 C46 C47 178.4(3) . . . . ?
C40 C41 C46 C47 -1.3(4) . . . . ?
C45 C46 C47 C48 -0.3(6) . . . . ?
C41 C46 C47 C48 -176.9(3) . . . . ?
C45 C46 C47 C52 178.3(4) . . . . ?
C41 C46 C47 C52 1.7(4) . . . . ?
C52 C47 C48 C49 -1.4(5) . . . . ?
C46 C47 C48 C49 177.1(3) . . . . ?
C47 C48 C49 C50 1.0(5) . . . . ?
C48 C49 C50 C51 0.9(5) . . . . ?
C48 C49 C50 C66 -177.7(3) . . . . ?
C49 C50 C51 C52 -2.3(5) . . . . ?
C66 C50 C51 C52 176.2(3) . . . . ?
C50 C51 C52 C47 1.9(5) . . . . ?
C50 C51 C52 C40 -174.7(3) . . . . ?
C48 C47 C52 C51 0.0(5) . . . . ?
C46 C47 C52 C51 -178.8(3) . . . . ?
C48 C47 C52 C40 177.4(3) . . . . ?
C46 C47 C52 C40 -1.4(4) . . . . ?
O4 C40 C52 C51 0.2(7) . . . . ?
C41 C40 C52 C51 177.6(4) . . . . ?
O4 C40 C52 C47 -176.8(4) . . . . ?
C41 C40 C52 C47 0.6(4) . . . . ?
C42 C43 C53 C58 27.2(5) . . . . ?
C44 C43 C53 C58 -153.9(3) . . . . ?
C42 C43 C53 C54 -152.6(3) . . . . ?
C44 C43 C53 C54 26.3(5) . . . . ?
C58 C53 C54 C55 -0.9(5) . . . . ?
C43 C53 C54 C55 178.9(3) . . . . ?
C53 C54 C55 C56 0.3(5) . . . . ?
C54 C55 C56 C57 0.8(5) . . . . ?
C54 C55 C56 C59 178.4(3) . . . . ?
C55 C56 C57 C58 -1.4(5) . . . . ?
C59 C56 C57 C58 -179.0(3) . . . . ?
C56 C57 C58 C53 0.8(6) . . . . ?
C54 C53 C58 C57 0.3(5) . . . . ?
C43 C53 C58 C57 -179.5(3) . . . . ?
C57 C56 C59 C64 37.3(5) . . . . ?
C55 C56 C59 C64 -140.1(4) . . . . ?
C57 C56 C59 C60 -140.5(4) . . . . ?
C55 C56 C59 C60 42.1(5) . . . . ?
C65 O5 C60 C61 -4.4(5) . . . . ?
C65 O5 C60 C59 173.0(3) . . . . ?
C64 C59 C60 O5 -176.5(3) . . . . ?
C56 C59 C60 O5 1.4(5) . . . . ?
C64 C59 C60 C61 1.0(6) . . . . ?
C56 C59 C60 C61 178.9(3) . . . . ?
O5 C60 C61 C62 175.3(4) . . . . ?
C59 C60 C61 C62 -2.0(6) . . . . ?
C60 C61 C62 C63 2.5(7) . . . . ?
C61 C62 C63 C64 -2.1(7) . . . . ?
C62 C63 C64 C59 1.2(7) . . . . ?
C60 C59 C64 C63 -0.6(6) . . . . ?
C56 C59 C64 C63 -178.5(4) . . . . ?
C51 C50 C66 C67 40.1(5) . . . . ?
C49 C50 C66 C67 -141.3(4) . . . . ?
C51 C50 C66 C71 -141.1(3) . . . . ?
C49 C50 C66 C71 37.4(5) . . . . ?
C71 C66 C67 C68 -2.4(5) . . . . ?
C50 C66 C67 C68 176.4(3) . . . . ?
C66 C67 C68 C69 0.5(6) . . . . ?
C67 C68 C69 C70 1.4(5) . . . . ?
C67 C68 C69 C72 -173.3(3) . . . . ?
C68 C69 C70 C71 -1.3(5) . . . . ?
C72 C69 C70 C71 173.4(3) . . . . ?
C69 C70 C71 C66 -0.7(5) . . . . ?
C67 C66 C71 C70 2.5(5) . . . . ?
C50 C66 C71 C70 -176.3(3) . . . . ?
C68 C69 C72 C77 41.6(5) . . . . ?
C70 C69 C72 C77 -132.9(4) . . . . ?
C68 C69 C72 C73 -143.2(4) . . . . ?
C70 C69 C72 C73 42.3(5) . . . . ?
C78 O6 C73 C74 10.0(5) . . . . ?
C78 O6 C73 C72 -173.1(3) . . . . ?
C77 C72 C73 O6 -177.9(3) . . . . ?
C69 C72 C73 O6 6.9(5) . . . . ?
C77 C72 C73 C74 -0.9(6) . . . . ?
C69 C72 C73 C74 -176.2(3) . . . . ?
O6 C73 C74 C75 178.9(4) . . . . ?
C72 C73 C74 C75 2.0(6) . . . . ?
C73 C74 C75 C76 -2.1(7) . . . . ?
C74 C75 C76 C77 1.1(7) . . . . ?
C75 C76 C77 C72 0.1(6) . . . . ?
C73 C72 C77 C76 -0.1(6) . . . . ?
C69 C72 C77 C76 175.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.031
####################################################################### 
# 
# 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_151109a
_database_code_depnum_ccdc_archive 'CCDC 2089351'
loop_
_audit_author_name
_audit_author_address
'Maosen Yuan'
;Northwest Agriculture and Forest University
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H28 O3'
_chemical_formula_weight         544.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.028(11)
_cell_length_b                   17.169(19)
_cell_length_c                   32.96(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.169(19)
_cell_angle_gamma                90.00
_cell_volume                     5660(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1318
_cell_measurement_theta_min      2.373
_cell_measurement_theta_max      27.354

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9989
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2927
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9989
_reflns_number_gt                2656
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0001P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9989
_refine_ls_number_parameters     762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3107
_refine_ls_R_factor_gt           0.1058
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.924
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0917(6) 0.3809(3) 0.60248(14) 0.0886(18) Uani 1 1 d . . .
O2 O 0.4414(7) -0.0340(3) 0.44263(17) 0.0973(19) Uani 1 1 d . . .
O3 O 0.0368(7) 0.7822(4) 0.77842(16) 0.106(2) Uani 1 1 d . . .
O4 O 0.7278(7) 0.3341(3) 0.62489(15) 0.104(2) Uani 1 1 d . . .
O5 O 0.6336(7) 0.0251(4) 0.36350(16) 0.0896(19) Uani 1 1 d . . .
O6 O 0.5062(7) 0.7416(4) 0.77700(16) 0.112(2) Uani 1 1 d . . .
C1 C 0.1879(9) 0.4105(5) 0.5885(3) 0.075(3) Uani 1 1 d . . .
C2 C 0.2673(9) 0.3784(5) 0.5566(2) 0.067(2) Uani 1 1 d . . .
C3 C 0.2497(9) 0.3123(5) 0.5334(2) 0.072(3) Uani 1 1 d . . .
H3 H 0.1785 0.2791 0.5373 0.087 Uiso 1 1 calc R . .
C4 C 0.3374(9) 0.2948(5) 0.5042(2) 0.069(2) Uani 1 1 d . . .
C5 C 0.4512(10) 0.3420(5) 0.5019(2) 0.078(3) Uani 1 1 d . . .
H5 H 0.5152 0.3280 0.4842 0.094 Uiso 1 1 calc R . .
C6 C 0.4719(9) 0.4116(5) 0.5263(3) 0.082(3) Uani 1 1 d . . .
H6 H 0.5447 0.4442 0.5234 0.099 Uiso 1 1 calc R . .
C7 C 0.3779(9) 0.4275(5) 0.5541(2) 0.071(2) Uani 1 1 d . . .
C8 C 0.3628(9) 0.4960(5) 0.5809(2) 0.065(2) Uani 1 1 d . . .
C9 C 0.4389(9) 0.5620(5) 0.5873(2) 0.072(2) Uani 1 1 d . . .
H9 H 0.5179 0.5682 0.5745 0.086 Uiso 1 1 calc R . .
C10 C 0.3962(9) 0.6197(5) 0.6131(2) 0.080(3) Uani 1 1 d . . .
H10 H 0.4470 0.6647 0.6169 0.096 Uiso 1 1 calc R . .
C11 C 0.2793(10) 0.6119(5) 0.6334(2) 0.075(2) Uani 1 1 d . . .
C12 C 0.2043(8) 0.5439(5) 0.6262(2) 0.067(2) Uani 1 1 d . . .
H12 H 0.1247 0.5374 0.6386 0.081 Uiso 1 1 calc R . .
C13 C 0.2472(9) 0.4864(5) 0.6008(2) 0.070(2) Uani 1 1 d . . .
C14 C 0.3198(10) 0.2278(5) 0.4770(2) 0.065(2) Uani 1 1 d . . .
C15 C 0.4281(9) 0.1953(5) 0.4570(2) 0.079(3) Uani 1 1 d . . .
H15 H 0.5129 0.2172 0.4606 0.095 Uiso 1 1 calc R . .
C16 C 0.4060(10) 0.1324(6) 0.4329(2) 0.083(3) Uani 1 1 d . . .
H16 H 0.4771 0.1135 0.4192 0.100 Uiso 1 1 calc R . .
C17 C 0.2852(10) 0.0943(5) 0.4274(2) 0.067(2) Uani 1 1 d . . .
C18 C 0.1813(9) 0.1281(5) 0.4459(2) 0.080(2) Uani 1 1 d . . .
H18 H 0.0960 0.1068 0.4421 0.097 Uiso 1 1 calc R . .
C19 C 0.2025(9) 0.1934(5) 0.4702(2) 0.069(2) Uani 1 1 d . . .
H19 H 0.1298 0.2143 0.4825 0.083 Uiso 1 1 calc R . .
C20 C 0.2620(10) 0.0203(5) 0.4040(2) 0.066(2) Uani 1 1 d . . .
C21 C 0.3377(11) -0.0448(8) 0.4127(3) 0.091(3) Uani 1 1 d . . .
C22 C 0.3127(13) -0.1154(6) 0.3925(3) 0.091(3) Uani 1 1 d . . .
H22 H 0.3677 -0.1579 0.3991 0.110 Uiso 1 1 calc R . .
C23 C 0.2168(12) -0.1231(8) 0.3653(4) 0.111(4) Uani 1 1 d . . .
H23 H 0.2003 -0.1709 0.3526 0.133 Uiso 1 1 calc R . .
C24 C 0.1410(11) -0.0616(7) 0.3554(3) 0.101(3) Uani 1 1 d . . .
H24 H 0.0718 -0.0666 0.3352 0.121 Uiso 1 1 calc R . .
C25 C 0.1628(9) 0.0127(5) 0.3750(3) 0.080(3) Uani 1 1 d . . .
H25 H 0.1084 0.0550 0.3676 0.095 Uiso 1 1 calc R . .
C26 C 0.5168(9) -0.0985(5) 0.4590(2) 0.102(3) Uani 1 1 d . . .
H26A H 0.4582 -0.1341 0.4715 0.153 Uiso 1 1 calc R . .
H26B H 0.5839 -0.0803 0.4790 0.153 Uiso 1 1 calc R . .
H26C H 0.5589 -0.1246 0.4376 0.153 Uiso 1 1 calc R . .
C27 C 0.2370(10) 0.6756(5) 0.6586(2) 0.060(2) Uani 1 1 d . . .
C28 C 0.3291(9) 0.7285(5) 0.6767(2) 0.081(3) Uani 1 1 d . . .
H28 H 0.4200 0.7224 0.6735 0.097 Uiso 1 1 calc R . .
C29 C 0.2841(9) 0.7907(5) 0.6995(2) 0.077(3) Uani 1 1 d . . .
H29 H 0.3456 0.8264 0.7110 0.093 Uiso 1 1 calc R . .
C30 C 0.1534(10) 0.7997(5) 0.7051(2) 0.062(2) Uani 1 1 d . . .
C31 C 0.0648(9) 0.7444(6) 0.6880(2) 0.091(3) Uani 1 1 d . . .
H31 H -0.0255 0.7486 0.6925 0.109 Uiso 1 1 calc R . .
C32 C 0.1055(10) 0.6844(5) 0.6650(2) 0.076(3) Uani 1 1 d . . .
H32 H 0.0430 0.6492 0.6535 0.091 Uiso 1 1 calc R . .
C33 C 0.1131(9) 0.8659(6) 0.7295(3) 0.080(3) Uani 1 1 d . . .
C34 C 0.0514(9) 0.8558(6) 0.7660(3) 0.084(3) Uani 1 1 d . . .
C35 C 0.0150(10) 0.9202(7) 0.7882(3) 0.097(3) Uani 1 1 d . . .
H35 H -0.0204 0.9132 0.8132 0.117 Uiso 1 1 calc R . .
C36 C 0.0307(11) 0.9930(6) 0.7736(3) 0.100(3) Uani 1 1 d . . .
H36 H 0.0022 1.0352 0.7884 0.121 Uiso 1 1 calc R . .
C37 C 0.0873(11) 1.0062(5) 0.7378(3) 0.098(3) Uani 1 1 d . . .
H37 H 0.0986 1.0564 0.7281 0.118 Uiso 1 1 calc R . .
C38 C 0.1280(10) 0.9405(7) 0.7160(2) 0.102(3) Uani 1 1 d . . .
H38 H 0.1665 0.9483 0.6915 0.122 Uiso 1 1 calc R . .
C39 C -0.0376(10) 0.7665(5) 0.8128(2) 0.120(4) Uani 1 1 d . . .
H39A H 0.0058 0.7904 0.8365 0.180 Uiso 1 1 calc R . .
H39B H -0.0424 0.7112 0.8168 0.180 Uiso 1 1 calc R . .
H39C H -0.1263 0.7872 0.8080 0.180 Uiso 1 1 calc R . .
C40 C 0.7619(9) 0.3783(5) 0.5984(2) 0.076(3) Uani 1 1 d . . .
C41 C 0.8004(8) 0.3541(4) 0.5562(2) 0.061(2) Uani 1 1 d . . .
C42 C 0.7943(8) 0.2834(4) 0.5376(2) 0.067(2) Uani 1 1 d . . .
H42 H 0.7698 0.2397 0.5520 0.080 Uiso 1 1 calc R . .
C43 C 0.8242(8) 0.2756(5) 0.4974(2) 0.062(2) Uani 1 1 d . . .
C44 C 0.8556(8) 0.3434(5) 0.4776(2) 0.065(2) Uani 1 1 d . . .
H44 H 0.8731 0.3405 0.4504 0.078 Uiso 1 1 calc R . .
C45 C 0.8622(7) 0.4151(5) 0.4964(2) 0.070(2) Uani 1 1 d . . .
H45 H 0.8900 0.4583 0.4822 0.084 Uiso 1 1 calc R . .
C46 C 0.8282(7) 0.4236(5) 0.5358(2) 0.057(2) Uani 1 1 d . . .
C47 C 0.8171(8) 0.4892(5) 0.5633(2) 0.064(2) Uani 1 1 d . . .
C48 C 0.8360(8) 0.5672(5) 0.5578(2) 0.070(2) Uani 1 1 d . . .
H48 H 0.8633 0.5851 0.5331 0.084 Uiso 1 1 calc R . .
C49 C 0.8155(8) 0.6198(4) 0.5882(2) 0.063(2) Uani 1 1 d . . .
H49 H 0.8336 0.6722 0.5842 0.075 Uiso 1 1 calc R . .
C50 C 0.7685(8) 0.5961(4) 0.6246(2) 0.061(2) Uani 1 1 d . . .
C51 C 0.7507(8) 0.5150(5) 0.6304(2) 0.069(2) Uani 1 1 d . . .
H51 H 0.7210 0.4964 0.6547 0.082 Uiso 1 1 calc R . .
C52 C 0.7777(8) 0.4641(5) 0.5998(2) 0.061(2) Uani 1 1 d . . .
C53 C 0.8156(7) 0.2006(5) 0.4749(2) 0.059(2) Uani 1 1 d . . .
C54 C 0.8077(8) 0.1982(4) 0.4336(2) 0.073(3) Uani 1 1 d . . .
H54 H 0.8089 0.2445 0.4190 0.088 Uiso 1 1 calc R . .
C55 C 0.7980(8) 0.1286(5) 0.4130(2) 0.073(2) Uani 1 1 d . . .
H55 H 0.7894 0.1289 0.3847 0.087 Uiso 1 1 calc R . .
C56 C 0.8007(8) 0.0582(4) 0.4334(2) 0.058(2) Uani 1 1 d . . .
C57 C 0.8134(8) 0.0608(4) 0.4749(2) 0.068(2) Uani 1 1 d . . .
H57 H 0.8169 0.0144 0.4895 0.081 Uiso 1 1 calc R . .
C58 C 0.8213(8) 0.1319(5) 0.4962(2) 0.067(2) Uani 1 1 d . . .
H58 H 0.8303 0.1323 0.5244 0.080 Uiso 1 1 calc R . .
C59 C 0.7910(9) -0.0190(5) 0.4116(3) 0.064(2) Uani 1 1 d . . .
C60 C 0.7113(10) -0.0368(6) 0.3780(3) 0.075(3) Uani 1 1 d . . .
C61 C 0.7022(11) -0.1105(6) 0.3613(2) 0.092(3) Uani 1 1 d . . .
H61 H 0.6417 -0.1208 0.3392 0.111 Uiso 1 1 calc R . .
C62 C 0.7838(12) -0.1680(6) 0.3776(3) 0.100(4) Uani 1 1 d . . .
H62 H 0.7811 -0.2175 0.3662 0.120 Uiso 1 1 calc R . .
C63 C 0.8672(11) -0.1527(6) 0.4100(3) 0.094(3) Uani 1 1 d . . .
H63 H 0.9234 -0.1915 0.4210 0.113 Uiso 1 1 calc R . .
C64 C 0.8703(9) -0.0786(6) 0.4272(2) 0.082(3) Uani 1 1 d . . .
H64 H 0.9280 -0.0692 0.4501 0.098 Uiso 1 1 calc R . .
C65 C 0.5433(10) 0.0113(5) 0.3299(3) 0.120(4) Uani 1 1 d . . .
H65A H 0.5914 -0.0037 0.3070 0.180 Uiso 1 1 calc R . .
H65B H 0.4934 0.0580 0.3234 0.180 Uiso 1 1 calc R . .
H65C H 0.4830 -0.0296 0.3362 0.180 Uiso 1 1 calc R . .
C66 C 0.7388(8) 0.6545(5) 0.6568(2) 0.062(2) Uani 1 1 d . . .
C67 C 0.7261(8) 0.6341(5) 0.6964(3) 0.077(3) Uani 1 1 d . . .
H67 H 0.7342 0.5822 0.7043 0.093 Uiso 1 1 calc R . .
C68 C 0.7004(9) 0.6927(6) 0.7256(2) 0.088(3) Uani 1 1 d . . .
H68 H 0.7003 0.6787 0.7529 0.106 Uiso 1 1 calc R . .
C69 C 0.6763(8) 0.7676(5) 0.7149(3) 0.065(2) Uani 1 1 d . . .
C70 C 0.6905(8) 0.7868(5) 0.6743(2) 0.074(3) Uani 1 1 d . . .
H70 H 0.6805 0.8384 0.6662 0.088 Uiso 1 1 calc R . .
C71 C 0.7188(8) 0.7317(5) 0.6457(2) 0.071(2) Uani 1 1 d . . .
H71 H 0.7245 0.7465 0.6188 0.086 Uiso 1 1 calc R . .
C72 C 0.6513(9) 0.8287(6) 0.7444(2) 0.072(3) Uani 1 1 d . . .
C73 C 0.5603(11) 0.8167(6) 0.7741(3) 0.095(3) Uani 1 1 d . . .
C74 C 0.5219(11) 0.8760(8) 0.8005(2) 0.122(4) Uani 1 1 d . . .
H74 H 0.4634 0.8671 0.8207 0.147 Uiso 1 1 calc R . .
C75 C 0.5783(14) 0.9488(7) 0.7941(4) 0.132(5) Uani 1 1 d . . .
H75 H 0.5533 0.9906 0.8098 0.159 Uiso 1 1 calc R . .
C76 C 0.6679(12) 0.9614(7) 0.7660(4) 0.121(4) Uani 1 1 d . . .
H76 H 0.7078 1.0099 0.7639 0.145 Uiso 1 1 calc R . .
C77 C 0.6987(9) 0.9022(7) 0.7409(3) 0.099(3) Uani 1 1 d . . .
H77 H 0.7550 0.9126 0.7204 0.119 Uiso 1 1 calc R . .
C78 C 0.3892(11) 0.7280(6) 0.8012(3) 0.150(4) Uani 1 1 d . . .
H78A H 0.4171 0.7302 0.8296 0.225 Uiso 1 1 calc R . .
H78B H 0.3519 0.6777 0.7947 0.225 Uiso 1 1 calc R . .
H78C H 0.3230 0.7674 0.7948 0.225 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.210(9) . ?
O2 C21 1.392(9) . ?
O2 C26 1.425(8) . ?
O3 C34 1.340(9) . ?
O3 C39 1.426(8) . ?
O4 C40 1.224(8) . ?
O5 C60 1.383(9) . ?
O5 C65 1.399(8) . ?
O6 C73 1.404(10) . ?
O6 C78 1.483(10) . ?
C1 C2 1.470(10) . ?
C1 C13 1.478(10) . ?
C2 C3 1.374(9) . ?
C2 C7 1.400(10) . ?
C3 C4 1.383(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(10) . ?
C4 C14 1.461(10) . ?
C5 C6 1.446(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.485(10) . ?
C8 C9 1.375(9) . ?
C8 C13 1.382(10) . ?
C9 C10 1.392(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.398(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.400(9) . ?
C11 C27 1.455(10) . ?
C12 C13 1.383(9) . ?
C12 H12 0.9300 . ?
C14 C19 1.320(10) . ?
C14 C15 1.424(10) . ?
C15 C16 1.349(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(10) . ?
C17 C20 1.496(11) . ?
C18 C19 1.387(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.335(10) . ?
C20 C21 1.369(11) . ?
C21 C22 1.397(11) . ?
C22 C23 1.274(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.328(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.440(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C32 1.359(10) . ?
C27 C28 1.397(10) . ?
C28 C29 1.400(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.346(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(10) . ?
C30 C33 1.465(11) . ?
C31 C32 1.360(9) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.368(10) . ?
C33 C34 1.403(10) . ?
C34 C35 1.388(10) . ?
C35 C36 1.352(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.411(11) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C52 1.482(9) . ?
C40 C41 1.529(9) . ?
C41 C42 1.359(8) . ?
C41 C46 1.407(8) . ?
C42 C43 1.388(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(8) . ?
C43 C53 1.484(9) . ?
C44 C45 1.377(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.373(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.457(9) . ?
C47 C52 1.363(8) . ?
C47 C48 1.366(9) . ?
C48 C49 1.374(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.382(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.418(8) . ?
C50 C66 1.504(9) . ?
C51 C52 1.377(8) . ?
C51 H51 0.9300 . ?
C53 C54 1.360(8) . ?
C53 C58 1.371(8) . ?
C54 C55 1.374(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.382(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.368(8) . ?
C56 C59 1.507(9) . ?
C57 C58 1.406(8) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.352(10) . ?
C59 C64 1.373(10) . ?
C60 C61 1.380(10) . ?
C61 C62 1.367(11) . ?
C61 H61 0.9300 . ?
C62 C63 1.333(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.392(10) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.366(8) . ?
C66 C71 1.385(9) . ?
C67 C68 1.430(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.352(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.397(8) . ?
C69 C72 1.463(10) . ?
C70 C71 1.377(8) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 C77 1.356(10) . ?
C72 C73 1.401(11) . ?
C73 C74 1.411(11) . ?
C74 C75 1.395(13) . ?
C74 H74 0.9300 . ?
C75 C76 1.353(13) . ?
C75 H75 0.9300 . ?
C76 C77 1.360(11) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 O2 C26 120.8(8) . . ?
C34 O3 C39 119.7(7) . . ?
C60 O5 C65 117.4(7) . . ?
C73 O6 C78 120.4(8) . . ?
O1 C1 C2 127.1(9) . . ?
O1 C1 C13 125.5(9) . . ?
C2 C1 C13 107.4(8) . . ?
C3 C2 C7 122.3(8) . . ?
C3 C2 C1 130.8(9) . . ?
C7 C2 C1 106.8(8) . . ?
C2 C3 C4 120.4(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.1(8) . . ?
C3 C4 C14 122.9(9) . . ?
C5 C4 C14 118.9(8) . . ?
C4 C5 C6 122.1(9) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C7 C6 C5 116.8(8) . . ?
C7 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
C6 C7 C2 120.0(8) . . ?
C6 C7 C8 130.6(9) . . ?
C2 C7 C8 109.0(8) . . ?
C9 C8 C13 120.1(8) . . ?
C9 C8 C7 131.7(9) . . ?
C13 C8 C7 108.2(8) . . ?
C8 C9 C10 119.2(8) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 122.1(9) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 117.1(8) . . ?
C10 C11 C27 119.4(9) . . ?
C12 C11 C27 123.3(9) . . ?
C13 C12 C11 120.8(8) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C8 C13 C12 120.7(9) . . ?
C8 C13 C1 108.0(8) . . ?
C12 C13 C1 131.3(9) . . ?
C19 C14 C15 116.6(8) . . ?
C19 C14 C4 121.4(9) . . ?
C15 C14 C4 122.0(9) . . ?
C16 C15 C14 119.2(9) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 124.3(9) . . ?
C15 C16 H16 117.8 . . ?
C17 C16 H16 117.8 . . ?
C18 C17 C16 115.4(8) . . ?
C18 C17 C20 119.5(9) . . ?
C16 C17 C20 125.1(9) . . ?
C17 C18 C19 120.6(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 123.8(9) . . ?
C14 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
C25 C20 C21 116.4(9) . . ?
C25 C20 C17 122.0(9) . . ?
C21 C20 C17 121.5(9) . . ?
C20 C21 O2 114.4(11) . . ?
C20 C21 C22 122.0(10) . . ?
O2 C21 C22 123.6(12) . . ?
C23 C22 C21 121.8(12) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 118.7(13) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 121.9(10) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C20 C25 C24 119.2(9) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 118.8(8) . . ?
C32 C27 C11 119.9(9) . . ?
C28 C27 C11 121.3(9) . . ?
C27 C28 C29 119.7(9) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 121.2(9) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 117.7(8) . . ?
C29 C30 C33 118.4(9) . . ?
C31 C30 C33 123.9(9) . . ?
C32 C31 C30 122.3(9) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C27 C32 C31 120.3(9) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C38 C33 C34 117.3(9) . . ?
C38 C33 C30 120.5(8) . . ?
C34 C33 C30 122.1(9) . . ?
O3 C34 C35 123.5(10) . . ?
O3 C34 C33 116.2(9) . . ?
C35 C34 C33 120.2(9) . . ?
C36 C35 C34 120.4(9) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 121.8(9) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C38 117.4(9) . . ?
C36 C37 H37 121.3 . . ?
C38 C37 H37 121.3 . . ?
C33 C38 C37 122.7(9) . . ?
C33 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 C52 129.1(7) . . ?
O4 C40 C41 125.6(8) . . ?
C52 C40 C41 105.3(6) . . ?
C42 C41 C46 123.1(7) . . ?
C42 C41 C40 130.3(7) . . ?
C46 C41 C40 106.1(7) . . ?
C41 C42 C43 120.7(7) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 116.2(7) . . ?
C44 C43 C53 120.2(7) . . ?
C42 C43 C53 123.4(7) . . ?
C45 C44 C43 123.2(7) . . ?
C45 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
C46 C45 C44 120.8(7) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C41 115.7(7) . . ?
C45 C46 C47 134.9(7) . . ?
C41 C46 C47 109.4(7) . . ?
C52 C47 C48 118.6(7) . . ?
C52 C47 C46 110.2(7) . . ?
C48 C47 C46 131.2(7) . . ?
C47 C48 C49 121.2(6) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C50 121.2(7) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C51 117.4(6) . . ?
C49 C50 C66 120.9(7) . . ?
C51 C50 C66 121.7(7) . . ?
C52 C51 C50 119.4(7) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C47 C52 C51 122.1(7) . . ?
C47 C52 C40 109.0(7) . . ?
C51 C52 C40 128.8(7) . . ?
C54 C53 C58 118.9(7) . . ?
C54 C53 C43 121.5(7) . . ?
C58 C53 C43 119.6(7) . . ?
C53 C54 C55 121.2(7) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C56 121.5(7) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C57 C56 C55 117.1(7) . . ?
C57 C56 C59 120.2(7) . . ?
C55 C56 C59 122.7(7) . . ?
C56 C57 C58 121.6(7) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C53 C58 C57 119.6(7) . . ?
C53 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C60 C59 C64 115.5(9) . . ?
C60 C59 C56 127.0(9) . . ?
C64 C59 C56 117.5(9) . . ?
C59 C60 C61 123.6(10) . . ?
C59 C60 O5 113.2(9) . . ?
C61 C60 O5 123.1(10) . . ?
C62 C61 C60 118.9(10) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
C63 C62 C61 119.7(10) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C62 C63 C64 120.1(10) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C59 C64 C63 122.2(9) . . ?
C59 C64 H64 118.9 . . ?
C63 C64 H64 118.9 . . ?
O5 C65 H65A 109.5 . . ?
O5 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O5 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C71 118.3(7) . . ?
C67 C66 C50 122.6(7) . . ?
C71 C66 C50 119.0(7) . . ?
C66 C67 C68 119.8(7) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C69 C68 C67 122.1(8) . . ?
C69 C68 H68 118.9 . . ?
C67 C68 H68 118.9 . . ?
C68 C69 C70 116.4(7) . . ?
C68 C69 C72 123.1(8) . . ?
C70 C69 C72 120.2(8) . . ?
C71 C70 C69 122.3(7) . . ?
C71 C70 H70 118.9 . . ?
C69 C70 H70 118.9 . . ?
C70 C71 C66 120.7(7) . . ?
C70 C71 H71 119.6 . . ?
C66 C71 H71 119.6 . . ?
C77 C72 C73 116.5(9) . . ?
C77 C72 C69 122.1(10) . . ?
C73 C72 C69 120.7(10) . . ?
C72 C73 O6 117.2(9) . . ?
C72 C73 C74 123.1(11) . . ?
O6 C73 C74 119.7(12) . . ?
C75 C74 C73 114.9(11) . . ?
C75 C74 H74 122.5 . . ?
C73 C74 H74 122.5 . . ?
C76 C75 C74 122.9(12) . . ?
C76 C75 H75 118.5 . . ?
C74 C75 H75 118.5 . . ?
C75 C76 C77 119.2(12) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C72 C77 C76 123.2(11) . . ?
C72 C77 H77 118.4 . . ?
C76 C77 H77 118.4 . . ?
O6 C78 H78A 109.5 . . ?
O6 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O6 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 4.8(15) . . . . ?
C13 C1 C2 C3 -175.5(8) . . . . ?
O1 C1 C2 C7 -172.4(8) . . . . ?
C13 C1 C2 C7 7.4(9) . . . . ?
C7 C2 C3 C4 -4.7(12) . . . . ?
C1 C2 C3 C4 178.5(8) . . . . ?
C2 C3 C4 C5 6.3(12) . . . . ?
C2 C3 C4 C14 -176.6(7) . . . . ?
C3 C4 C5 C6 -6.1(12) . . . . ?
C14 C4 C5 C6 176.7(7) . . . . ?
C4 C5 C6 C7 4.0(11) . . . . ?
C5 C6 C7 C2 -2.1(11) . . . . ?
C5 C6 C7 C8 -174.3(7) . . . . ?
C3 C2 C7 C6 2.6(12) . . . . ?
C1 C2 C7 C6 -179.9(7) . . . . ?
C3 C2 C7 C8 176.3(7) . . . . ?
C1 C2 C7 C8 -6.2(9) . . . . ?
C6 C7 C8 C9 -2.7(15) . . . . ?
C2 C7 C8 C9 -175.6(8) . . . . ?
C6 C7 C8 C13 175.6(8) . . . . ?
C2 C7 C8 C13 2.7(9) . . . . ?
C13 C8 C9 C10 -1.6(11) . . . . ?
C7 C8 C9 C10 176.5(8) . . . . ?
C8 C9 C10 C11 1.2(12) . . . . ?
C9 C10 C11 C12 -1.3(12) . . . . ?
C9 C10 C11 C27 -177.4(7) . . . . ?
C10 C11 C12 C13 1.8(11) . . . . ?
C27 C11 C12 C13 177.7(7) . . . . ?
C9 C8 C13 C12 2.2(12) . . . . ?
C7 C8 C13 C12 -176.3(7) . . . . ?
C9 C8 C13 C1 -179.5(7) . . . . ?
C7 C8 C13 C1 2.0(9) . . . . ?
C11 C12 C13 C8 -2.3(12) . . . . ?
C11 C12 C13 C1 179.8(8) . . . . ?
O1 C1 C13 C8 174.0(8) . . . . ?
C2 C1 C13 C8 -5.8(9) . . . . ?
O1 C1 C13 C12 -7.9(15) . . . . ?
C2 C1 C13 C12 172.3(8) . . . . ?
C3 C4 C14 C19 20.2(12) . . . . ?
C5 C4 C14 C19 -162.6(8) . . . . ?
C3 C4 C14 C15 -158.8(8) . . . . ?
C5 C4 C14 C15 18.3(11) . . . . ?
C19 C14 C15 C16 -0.3(12) . . . . ?
C4 C14 C15 C16 178.7(7) . . . . ?
C14 C15 C16 C17 -2.8(12) . . . . ?
C15 C16 C17 C18 4.7(12) . . . . ?
C15 C16 C17 C20 -173.9(8) . . . . ?
C16 C17 C18 C19 -3.5(12) . . . . ?
C20 C17 C18 C19 175.1(7) . . . . ?
C15 C14 C19 C18 1.4(12) . . . . ?
C4 C14 C19 C18 -177.6(7) . . . . ?
C17 C18 C19 C14 0.6(13) . . . . ?
C18 C17 C20 C25 52.2(11) . . . . ?
C16 C17 C20 C25 -129.3(10) . . . . ?
C18 C17 C20 C21 -124.4(9) . . . . ?
C16 C17 C20 C21 54.0(12) . . . . ?
C25 C20 C21 O2 178.9(7) . . . . ?
C17 C20 C21 O2 -4.2(12) . . . . ?
C25 C20 C21 C22 0.0(13) . . . . ?
C17 C20 C21 C22 176.8(8) . . . . ?
C26 O2 C21 C20 171.1(7) . . . . ?
C26 O2 C21 C22 -9.9(12) . . . . ?
C20 C21 C22 C23 -1.1(15) . . . . ?
O2 C21 C22 C23 -180.0(9) . . . . ?
C21 C22 C23 C24 1.6(17) . . . . ?
C22 C23 C24 C25 -1.1(17) . . . . ?
C21 C20 C25 C24 0.5(12) . . . . ?
C17 C20 C25 C24 -176.3(8) . . . . ?
C23 C24 C25 C20 0.0(15) . . . . ?
C10 C11 C27 C32 153.4(8) . . . . ?
C12 C11 C27 C32 -22.4(12) . . . . ?
C10 C11 C27 C28 -26.7(11) . . . . ?
C12 C11 C27 C28 157.5(7) . . . . ?
C32 C27 C28 C29 -2.3(12) . . . . ?
C11 C27 C28 C29 177.8(7) . . . . ?
C27 C28 C29 C30 1.3(12) . . . . ?
C28 C29 C30 C31 1.0(12) . . . . ?
C28 C29 C30 C33 179.7(7) . . . . ?
C29 C30 C31 C32 -2.4(12) . . . . ?
C33 C30 C31 C32 178.9(8) . . . . ?
C28 C27 C32 C31 1.0(12) . . . . ?
C11 C27 C32 C31 -179.1(7) . . . . ?
C30 C31 C32 C27 1.4(13) . . . . ?
C29 C30 C33 C38 66.0(12) . . . . ?
C31 C30 C33 C38 -115.3(10) . . . . ?
C29 C30 C33 C34 -117.7(10) . . . . ?
C31 C30 C33 C34 61.0(12) . . . . ?
C39 O3 C34 C35 9.9(14) . . . . ?
C39 O3 C34 C33 -173.2(8) . . . . ?
C38 C33 C34 O3 179.4(8) . . . . ?
C30 C33 C34 O3 3.0(13) . . . . ?
C38 C33 C34 C35 -3.7(14) . . . . ?
C30 C33 C34 C35 179.9(9) . . . . ?
O3 C34 C35 C36 -179.0(9) . . . . ?
C33 C34 C35 C36 4.2(15) . . . . ?
C34 C35 C36 C37 -2.7(16) . . . . ?
C35 C36 C37 C38 0.7(16) . . . . ?
C34 C33 C38 C37 1.7(15) . . . . ?
C30 C33 C38 C37 178.1(9) . . . . ?
C36 C37 C38 C33 -0.2(16) . . . . ?
O4 C40 C41 C42 6.7(15) . . . . ?
C52 C40 C41 C42 -174.4(8) . . . . ?
O4 C40 C41 C46 178.3(9) . . . . ?
C52 C40 C41 C46 -2.8(9) . . . . ?
C46 C41 C42 C43 4.2(13) . . . . ?
C40 C41 C42 C43 174.5(8) . . . . ?
C41 C42 C43 C44 -2.0(12) . . . . ?
C41 C42 C43 C53 -178.1(8) . . . . ?
C42 C43 C44 C45 2.2(12) . . . . ?
C53 C43 C44 C45 178.4(7) . . . . ?
C43 C44 C45 C46 -4.6(12) . . . . ?
C44 C45 C46 C41 6.2(11) . . . . ?
C44 C45 C46 C47 -176.1(9) . . . . ?
C42 C41 C46 C45 -6.1(12) . . . . ?
C40 C41 C46 C45 -178.5(7) . . . . ?
C42 C41 C46 C47 175.6(8) . . . . ?
C40 C41 C46 C47 3.2(9) . . . . ?
C45 C46 C47 C52 179.6(8) . . . . ?
C41 C46 C47 C52 -2.6(10) . . . . ?
C45 C46 C47 C48 1.3(16) . . . . ?
C41 C46 C47 C48 179.1(9) . . . . ?
C52 C47 C48 C49 -0.3(13) . . . . ?
C46 C47 C48 C49 177.9(8) . . . . ?
C47 C48 C49 C50 -3.3(13) . . . . ?
C48 C49 C50 C51 4.1(12) . . . . ?
C48 C49 C50 C66 -176.5(8) . . . . ?
C49 C50 C51 C52 -1.4(12) . . . . ?
C66 C50 C51 C52 179.2(7) . . . . ?
C48 C47 C52 C51 3.0(13) . . . . ?
C46 C47 C52 C51 -175.5(8) . . . . ?
C48 C47 C52 C40 179.2(8) . . . . ?
C46 C47 C52 C40 0.7(10) . . . . ?
C50 C51 C52 C47 -2.2(12) . . . . ?
C50 C51 C52 C40 -177.6(8) . . . . ?
O4 C40 C52 C47 -179.8(9) . . . . ?
C41 C40 C52 C47 1.3(9) . . . . ?
O4 C40 C52 C51 -4.0(16) . . . . ?
C41 C40 C52 C51 177.1(8) . . . . ?
C44 C43 C53 C54 -15.1(12) . . . . ?
C42 C43 C53 C54 160.8(8) . . . . ?
C44 C43 C53 C58 162.1(8) . . . . ?
C42 C43 C53 C58 -22.0(12) . . . . ?
C58 C53 C54 C55 3.6(12) . . . . ?
C43 C53 C54 C55 -179.2(8) . . . . ?
C53 C54 C55 C56 -2.4(13) . . . . ?
C54 C55 C56 C57 0.1(12) . . . . ?
C54 C55 C56 C59 -179.7(8) . . . . ?
C55 C56 C57 C58 0.9(11) . . . . ?
C59 C56 C57 C58 -179.3(8) . . . . ?
C54 C53 C58 C57 -2.6(12) . . . . ?
C43 C53 C58 C57 -179.8(7) . . . . ?
C56 C57 C58 C53 0.3(12) . . . . ?
C57 C56 C59 C60 140.2(8) . . . . ?
C55 C56 C59 C60 -40.0(13) . . . . ?
C57 C56 C59 C64 -39.3(11) . . . . ?
C55 C56 C59 C64 140.4(8) . . . . ?
C64 C59 C60 C61 3.6(12) . . . . ?
C56 C59 C60 C61 -176.0(8) . . . . ?
C64 C59 C60 O5 -180.0(7) . . . . ?
C56 C59 C60 O5 0.5(12) . . . . ?
C65 O5 C60 C59 -177.2(7) . . . . ?
C65 O5 C60 C61 -0.8(11) . . . . ?
C59 C60 C61 C62 -4.3(14) . . . . ?
O5 C60 C61 C62 179.7(8) . . . . ?
C60 C61 C62 C63 2.0(15) . . . . ?
C61 C62 C63 C64 0.6(15) . . . . ?
C60 C59 C64 C63 -0.9(12) . . . . ?
C56 C59 C64 C63 178.7(7) . . . . ?
C62 C63 C64 C59 -1.1(14) . . . . ?
C49 C50 C66 C67 -162.5(8) . . . . ?
C51 C50 C66 C67 16.9(12) . . . . ?
C49 C50 C66 C71 19.8(12) . . . . ?
C51 C50 C66 C71 -160.8(8) . . . . ?
C71 C66 C67 C68 -3.5(12) . . . . ?
C50 C66 C67 C68 178.8(8) . . . . ?
C66 C67 C68 C69 5.9(13) . . . . ?
C67 C68 C69 C70 -6.0(13) . . . . ?
C67 C68 C69 C72 -179.3(8) . . . . ?
C68 C69 C70 C71 4.2(12) . . . . ?
C72 C69 C70 C71 177.7(8) . . . . ?
C69 C70 C71 C66 -2.1(13) . . . . ?
C67 C66 C71 C70 1.8(12) . . . . ?
C50 C66 C71 C70 179.5(7) . . . . ?
C68 C69 C72 C77 142.2(9) . . . . ?
C70 C69 C72 C77 -30.9(13) . . . . ?
C68 C69 C72 C73 -47.4(13) . . . . ?
C70 C69 C72 C73 139.5(9) . . . . ?
C77 C72 C73 O6 177.6(8) . . . . ?
C69 C72 C73 O6 6.7(13) . . . . ?
C77 C72 C73 C74 -2.4(14) . . . . ?
C69 C72 C73 C74 -173.3(8) . . . . ?
C78 O6 C73 C72 -167.0(8) . . . . ?
C78 O6 C73 C74 12.9(13) . . . . ?
C72 C73 C74 C75 1.9(15) . . . . ?
O6 C73 C74 C75 -178.0(9) . . . . ?
C73 C74 C75 C76 -2.9(17) . . . . ?
C74 C75 C76 C77 4.3(19) . . . . ?
C73 C72 C77 C76 3.8(14) . . . . ?
C69 C72 C77 C76 174.6(9) . . . . ?
C75 C76 C77 C72 -4.8(17) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.055
