# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_ta_a
_database_code_depnum_ccdc_archive 'CCDC 2008155'
loop_
_audit_author_name
_audit_author_address
'Guangmin Yao'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H26 O4'
_chemical_formula_weight         330.41

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'
O O 0.0492 0.0322 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'

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

_cell_length_a                   75.889(6)
_cell_length_b                   15.6020(13)
_cell_length_c                   9.0418(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.138(3)
_cell_angle_gamma                90.00
_cell_volume                     10705.6(16)
_cell_formula_units_Z            24
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6811
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      64.24

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4272
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8991
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_process_details   'SADABS, Sheldrick,2008'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29890
_diffrn_reflns_av_R_equivalents  0.1856
_diffrn_reflns_av_sigmaI/netI    0.2365
_diffrn_reflns_limit_h_min       -87
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         63.69
_reflns_number_total             13612
_reflns_number_gt                5701
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.2000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.4(15)
_refine_ls_number_reflns         13612
_refine_ls_number_parameters     1329
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.4365
_refine_ls_R_factor_gt           0.3272
_refine_ls_wR_factor_ref         0.6897
_refine_ls_wR_factor_gt          0.6367
_refine_ls_goodness_of_fit_ref   2.162
_refine_ls_restrained_S_all      2.162
_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 0.2428(4) 0.3140(19) 0.259(3) 0.050(8) Uani 1 1 d . . .
O2 O 0.1978(4) 0.3720(18) 0.463(3) 0.050(8) Uani 1 1 d . . .
O3 O 0.2749(4) 0.2836(19) 0.424(3) 0.049(8) Uani 1 1 d . . .
H3 H 0.2818 0.2904 0.4951 0.074 Uiso 1 1 calc R . .
O4 O 0.2432(4) 0.641(2) 0.153(3) 0.049(8) Uani 1 1 d . . .
C1 C 0.2320(6) 0.315(3) 0.023(5) 0.050(13) Uani 1 1 d . . .
H1A H 0.2420 0.3417 -0.0285 0.060 Uiso 1 1 calc R . .
H1B H 0.2344 0.2527 0.0341 0.060 Uiso 1 1 calc R . .
C2 C 0.2149(6) 0.329(3) -0.063(5) 0.050(13) Uani 1 1 d . . .
H2A H 0.2138 0.3908 -0.0847 0.060 Uiso 1 1 calc R . .
H2B H 0.2160 0.2989 -0.1594 0.060 Uiso 1 1 calc R . .
C3 C 0.1978(6) 0.299(3) 0.010(5) 0.050(13) Uani 1 1 d . . .
H3A H 0.1877 0.3151 -0.0536 0.060 Uiso 1 1 calc R . .
H3B H 0.1979 0.2361 0.0203 0.060 Uiso 1 1 calc R . .
C4 C 0.1958(6) 0.340(3) 0.160(5) 0.050(13) Uani 1 1 d . . .
C5 C 0.2128(6) 0.323(3) 0.246(5) 0.050(13) Uani 1 1 d . . .
H5 H 0.2140 0.2595 0.2627 0.060 Uiso 1 1 calc R . .
C6 C 0.2118(7) 0.368(3) 0.392(5) 0.050(12) Uani 1 1 d . . .
H6 H 0.2221 0.3939 0.4316 0.060 Uiso 1 1 calc R . .
C7 C 0.2577(7) 0.611(3) 0.186(5) 0.049(13) Uani 1 1 d . . .
H7 H 0.2676 0.6458 0.1637 0.059 Uiso 1 1 calc R . .
C8 C 0.2617(6) 0.526(3) 0.258(5) 0.049(12) Uani 1 1 d . . .
C9 C 0.2507(6) 0.457(3) 0.227(5) 0.049(13) Uani 1 1 d . . .
C10 C 0.2294(6) 0.356(3) 0.176(5) 0.050(13) Uani 1 1 d . . .
C11 C 0.2555(6) 0.377(3) 0.278(5) 0.049(13) Uani 1 1 d . . .
C12 C 0.2709(6) 0.365(3) 0.360(5) 0.049(12) Uani 1 1 d . . .
C13 C 0.2819(6) 0.434(3) 0.389(5) 0.049(13) Uani 1 1 d . . .
C14 C 0.2776(6) 0.515(3) 0.337(5) 0.050(13) Uani 1 1 d . . .
H14 H 0.2852 0.5623 0.3550 0.059 Uiso 1 1 calc R . .
C15 C 0.2988(6) 0.423(3) 0.474(5) 0.050(13) Uani 1 1 d . . .
H15 H 0.2958 0.3921 0.5680 0.059 Uiso 1 1 calc R . .
C16 C 0.3078(5) 0.506(3) 0.516(5) 0.050(12) Uani 1 1 d . . .
H16A H 0.3056 0.5494 0.4390 0.075 Uiso 1 1 calc R . .
H16B H 0.3205 0.4967 0.5255 0.075 Uiso 1 1 calc R . .
H16C H 0.3031 0.5270 0.6104 0.075 Uiso 1 1 calc R . .
C17 C 0.3120(6) 0.367(3) 0.390(5) 0.050(12) Uani 1 1 d . . .
H17A H 0.3075 0.3079 0.3837 0.075 Uiso 1 1 calc R . .
H17B H 0.3233 0.3668 0.4420 0.075 Uiso 1 1 calc R . .
H17C H 0.3135 0.3896 0.2897 0.075 Uiso 1 1 calc R . .
C18 C 0.1890(6) 0.431(3) 0.151(5) 0.050(13) Uani 1 1 d . . .
H18A H 0.1942 0.4601 0.0654 0.075 Uiso 1 1 calc R . .
H18B H 0.1922 0.4623 0.2416 0.075 Uiso 1 1 calc R . .
H18C H 0.1761 0.4304 0.1410 0.075 Uiso 1 1 calc R . .
C19 C 0.1819(6) 0.274(3) 0.195(5) 0.050(12) Uani 1 1 d . . .
H19A H 0.1739 0.2682 0.1105 0.075 Uiso 1 1 calc R . .
H19B H 0.1752 0.2923 0.2822 0.075 Uiso 1 1 calc R . .
H19C H 0.1875 0.2188 0.2151 0.075 Uiso 1 1 calc R . .
C20 C 0.2320(6) 0.453(3) 0.164(5) 0.049(13) Uani 1 1 d . . .
H20A H 0.2235 0.4848 0.2248 0.059 Uiso 1 1 calc R . .
H20B H 0.2315 0.4728 0.0602 0.059 Uiso 1 1 calc R . .
O1B O 0.2620(4) 0.1838(19) 0.740(3) 0.050(8) Uani 1 1 d . . .
O2B O 0.3040(4) 0.1157(19) 0.553(3) 0.050(8) Uani 1 1 d . . .
O3B O 0.2305(4) 0.213(2) 0.566(3) 0.050(8) Uani 1 1 d . . .
H3B1 H 0.2401 0.2359 0.5408 0.074 Uiso 1 1 calc R . .
O4B O 0.2607(4) -0.1280(19) 0.852(3) 0.050(8) Uani 1 1 d . . .
C1B C 0.2756(6) 0.194(3) 0.992(5) 0.050(12) Uani 1 1 d . . .
H1B1 H 0.2643 0.1893 1.0451 0.060 Uiso 1 1 calc R . .
H1B2 H 0.2772 0.2553 0.9681 0.060 Uiso 1 1 calc R . .
C2B C 0.2901(6) 0.171(3) 1.105(5) 0.050(13) Uani 1 1 d . . .
H2B1 H 0.2888 0.1998 1.2013 0.060 Uiso 1 1 calc R . .
H2B2 H 0.2918 0.1084 1.1176 0.060 Uiso 1 1 calc R . .
C3B C 0.3038(6) 0.213(3) 1.004(5) 0.050(12) Uani 1 1 d . . .
H3B2 H 0.2993 0.2705 0.9781 0.060 Uiso 1 1 calc R . .
H3B3 H 0.3146 0.2215 1.0636 0.060 Uiso 1 1 calc R . .
C4B C 0.3094(6) 0.171(3) 0.862(5) 0.050(13) Uani 1 1 d . . .
C5B C 0.2912(6) 0.163(3) 0.781(5) 0.050(13) Uani 1 1 d . . .
H5B H 0.2897 0.2255 0.7581 0.060 Uiso 1 1 calc R . .
C6B C 0.2905(7) 0.131(3) 0.626(5) 0.050(13) Uani 1 1 d . . .
H6B H 0.2793 0.1221 0.5818 0.060 Uiso 1 1 calc R . .
C7B C 0.2466(7) -0.118(3) 0.788(5) 0.049(13) Uani 1 1 d . . .
H7B H 0.2383 -0.1628 0.7754 0.059 Uiso 1 1 calc R . .
C8B C 0.2433(6) -0.030(3) 0.729(5) 0.049(12) Uani 1 1 d . . .
C9B C 0.2541(6) 0.038(3) 0.758(5) 0.049(13) Uani 1 1 d . . .
C10B C 0.2731(6) 0.148(3) 0.845(5) 0.050(13) Uani 1 1 d . . .
C11B C 0.2499(6) 0.118(3) 0.705(5) 0.049(13) Uani 1 1 d . . .
C12B C 0.2338(6) 0.134(3) 0.627(5) 0.049(13) Uani 1 1 d . . .
C13B C 0.2225(6) 0.067(3) 0.602(5) 0.049(13) Uani 1 1 d . . .
C14B C 0.2268(6) -0.015(3) 0.659(5) 0.049(13) Uani 1 1 d . . .
H14B H 0.2186 -0.0608 0.6496 0.059 Uiso 1 1 calc R . .
C15B C 0.2054(6) 0.082(3) 0.518(5) 0.049(13) Uani 1 1 d . . .
H15B H 0.2090 0.1175 0.4311 0.059 Uiso 1 1 calc R . .
C16B C 0.1929(6) 0.139(3) 0.603(5) 0.050(12) Uani 1 1 d . . .
H16D H 0.1970 0.1440 0.7050 0.074 Uiso 1 1 calc R . .
H16E H 0.1811 0.1134 0.6012 0.074 Uiso 1 1 calc R . .
H16F H 0.1926 0.1954 0.5564 0.074 Uiso 1 1 calc R . .
C17B C 0.1979(6) 0.000(3) 0.448(5) 0.049(12) Uani 1 1 d . . .
H17D H 0.1899 -0.0278 0.5177 0.074 Uiso 1 1 calc R . .
H17E H 0.2075 -0.0386 0.4224 0.074 Uiso 1 1 calc R . .
H17F H 0.1913 0.0155 0.3576 0.074 Uiso 1 1 calc R . .
C18B C 0.3255(5) 0.209(3) 0.791(5) 0.050(12) Uani 1 1 d . . .
H18D H 0.3220 0.2505 0.7158 0.075 Uiso 1 1 calc R . .
H18E H 0.3324 0.1629 0.7451 0.075 Uiso 1 1 calc R . .
H18F H 0.3327 0.2374 0.8668 0.075 Uiso 1 1 calc R . .
C19B C 0.3166(6) 0.080(3) 0.881(5) 0.050(12) Uani 1 1 d . . .
H19D H 0.3264 0.0808 0.9521 0.075 Uiso 1 1 calc R . .
H19E H 0.3209 0.0589 0.7853 0.075 Uiso 1 1 calc R . .
H19F H 0.3073 0.0422 0.9172 0.075 Uiso 1 1 calc R . .
C20B C 0.2708(6) 0.047(3) 0.840(5) 0.050(13) Uani 1 1 d . . .
H20C H 0.2806 0.0197 0.7871 0.060 Uiso 1 1 calc R . .
H20D H 0.2699 0.0230 0.9409 0.060 Uiso 1 1 calc R . .
O1D O 0.0750(4) 0.1813(19) 0.200(3) 0.050(8) Uani 1 1 d . . .
O2D O 0.0302(4) 0.1212(19) 0.000(3) 0.050(8) Uani 1 1 d . . .
O3D O 0.1086(4) 0.2171(18) 0.058(3) 0.050(8) Uani 1 1 d . . .
H3D H 0.1093 0.2114 -0.0346 0.075 Uiso 1 1 calc R . .
O4D O 0.0767(4) -0.1400(19) 0.336(3) 0.050(8) Uani 1 1 d . . .
C1D C 0.0633(6) 0.188(3) 0.464(5) 0.050(12) Uani 1 1 d . . .
H1D1 H 0.0745 0.1736 0.5151 0.060 Uiso 1 1 calc R . .
H1D2 H 0.0627 0.2516 0.4550 0.060 Uiso 1 1 calc R . .
C2D C 0.0478(6) 0.155(3) 0.552(5) 0.050(12) Uani 1 1 d . . .
H2D1 H 0.0491 0.1700 0.6575 0.060 Uiso 1 1 calc R . .
H2D2 H 0.0469 0.0922 0.5422 0.060 Uiso 1 1 calc R . .
C3D C 0.0314(6) 0.199(3) 0.487(5) 0.050(12) Uani 1 1 d . . .
H3D1 H 0.0209 0.1856 0.5464 0.060 Uiso 1 1 calc R . .
H3D2 H 0.0330 0.2617 0.4829 0.060 Uiso 1 1 calc R . .
C4D C 0.0296(6) 0.162(3) 0.332(5) 0.050(12) Uani 1 1 d . . .
C5D C 0.0460(6) 0.174(3) 0.233(5) 0.050(13) Uani 1 1 d . . .
H5D H 0.0472 0.2381 0.2260 0.060 Uiso 1 1 calc R . .
C6D C 0.0424(6) 0.147(3) 0.078(5) 0.050(12) Uani 1 1 d . . .
H6D H 0.0528 0.1516 0.0207 0.060 Uiso 1 1 calc R . .
C7D C 0.0908(7) -0.115(3) 0.280(5) 0.050(12) Uani 1 1 d . . .
H7D H 0.1004 -0.1544 0.2797 0.060 Uiso 1 1 calc R . .
C8D C 0.0938(6) -0.028(3) 0.213(5) 0.050(12) Uani 1 1 d . . .
C9D C 0.0834(6) 0.043(3) 0.247(5) 0.050(12) Uani 1 1 d . . .
C10D C 0.0630(6) 0.147(3) 0.309(5) 0.050(12) Uani 1 1 d . . .
C11D C 0.0883(6) 0.119(3) 0.197(5) 0.050(12) Uani 1 1 d . . .
C12D C 0.1034(6) 0.137(3) 0.123(5) 0.050(12) Uani 1 1 d . . .
C13D C 0.1150(6) 0.066(3) 0.098(5) 0.050(12) Uani 1 1 d . . .
C14D C 0.1110(6) -0.014(3) 0.155(5) 0.050(13) Uani 1 1 d . . .
H14D H 0.1196 -0.0583 0.1568 0.060 Uiso 1 1 calc R . .
C15D C 0.1312(6) 0.074(3) 0.005(5) 0.050(12) Uani 1 1 d . . .
H15D H 0.1282 0.1075 -0.0857 0.060 Uiso 1 1 calc R . .
C16D C 0.1445(5) 0.131(3) 0.107(5) 0.050(12) Uani 1 1 d . . .
H16G H 0.1377 0.1754 0.1594 0.075 Uiso 1 1 calc R . .
H16H H 0.1533 0.1590 0.0442 0.075 Uiso 1 1 calc R . .
H16I H 0.1504 0.0944 0.1794 0.075 Uiso 1 1 calc R . .
C17D C 0.1411(5) -0.006(3) -0.040(5) 0.050(12) Uani 1 1 d . . .
H17G H 0.1460 -0.0335 0.0475 0.074 Uiso 1 1 calc R . .
H17H H 0.1507 0.0101 -0.1078 0.074 Uiso 1 1 calc R . .
H17I H 0.1330 -0.0450 -0.0906 0.074 Uiso 1 1 calc R . .
C18D C 0.0149(5) 0.222(3) 0.289(5) 0.050(12) Uani 1 1 d . . .
H18G H 0.0065 0.2268 0.3706 0.075 Uiso 1 1 calc R . .
H18H H 0.0089 0.2004 0.2008 0.075 Uiso 1 1 calc R . .
H18I H 0.0198 0.2792 0.2677 0.075 Uiso 1 1 calc R . .
C19D C 0.0228(6) 0.070(3) 0.337(5) 0.050(12) Uani 1 1 d . . .
H19G H 0.0134 0.0656 0.4106 0.075 Uiso 1 1 calc R . .
H19H H 0.0325 0.0314 0.3642 0.075 Uiso 1 1 calc R . .
H19I H 0.0182 0.0539 0.2396 0.075 Uiso 1 1 calc R . .
C20D C 0.0651(5) 0.050(3) 0.315(5) 0.050(12) Uani 1 1 d . . .
H20E H 0.0647 0.0273 0.4171 0.060 Uiso 1 1 calc R . .
H20F H 0.0560 0.0200 0.2538 0.060 Uiso 1 1 calc R . .
O1F O 0.0944(4) 0.3132(18) 0.744(3) 0.050(8) Uani 1 1 d . . .
O2F O 0.1327(4) 0.3633(18) 0.987(3) 0.050(8) Uani 1 1 d . . .
O3F O 0.0634(4) 0.2856(18) 0.908(3) 0.050(8) Uani 1 1 d . . .
H3F H 0.0592 0.2883 0.9939 0.075 Uiso 1 1 calc R . .
O4F O 0.0952(4) 0.6310(19) 0.644(3) 0.050(8) Uani 1 1 d . . .
C1F C 0.1066(6) 0.312(3) 0.502(5) 0.050(12) Uani 1 1 d . . .
H1F1 H 0.0952 0.3302 0.4594 0.060 Uiso 1 1 calc R . .
H1F2 H 0.1059 0.2496 0.5172 0.060 Uiso 1 1 calc R . .
C2F C 0.1226(5) 0.330(3) 0.365(5) 0.050(13) Uani 1 1 d . . .
H2F1 H 0.1212 0.2928 0.2772 0.060 Uiso 1 1 calc R . .
H2F2 H 0.1239 0.3908 0.3366 0.060 Uiso 1 1 calc R . .
C3F C 0.1384(6) 0.294(3) 0.491(5) 0.050(12) Uani 1 1 d . . .
H3F1 H 0.1355 0.2335 0.5084 0.060 Uiso 1 1 calc R . .
H3F2 H 0.1496 0.2943 0.4346 0.060 Uiso 1 1 calc R . .
C4F C 0.1431(6) 0.330(3) 0.640(5) 0.050(13) Uani 1 1 d . . .
C5F C 0.1258(6) 0.337(3) 0.724(5) 0.050(12) Uani 1 1 d . . .
H5F H 0.1242 0.2756 0.7495 0.060 Uiso 1 1 calc R . .
C6F C 0.1238(6) 0.374(3) 0.878(5) 0.050(12) Uani 1 1 d . . .
H6F H 0.1141 0.4120 0.8902 0.060 Uiso 1 1 calc R . .
C7F C 0.0804(7) 0.616(3) 0.694(5) 0.050(12) Uani 1 1 d . . .
H7F H 0.0718 0.6607 0.6971 0.060 Uiso 1 1 calc R . .
C8F C 0.0760(6) 0.529(3) 0.748(5) 0.050(12) Uani 1 1 d . . .
C9F C 0.0875(6) 0.461(3) 0.727(5) 0.050(12) Uani 1 1 d . . .
C10F C 0.1079(6) 0.353(3) 0.655(5) 0.050(13) Uani 1 1 d . . .
C11F C 0.0825(6) 0.380(3) 0.781(5) 0.050(12) Uani 1 1 d . . .
C12F C 0.0668(6) 0.367(3) 0.857(5) 0.050(12) Uani 1 1 d . . .
C13F C 0.0554(6) 0.435(3) 0.880(5) 0.050(12) Uani 1 1 d . . .
C14F C 0.0597(6) 0.516(3) 0.827(5) 0.050(12) Uani 1 1 d . . .
H14F H 0.0519 0.5634 0.8429 0.060 Uiso 1 1 calc R . .
C15F C 0.0388(6) 0.414(3) 0.964(5) 0.050(12) Uani 1 1 d . . .
H15F H 0.0425 0.3818 1.0552 0.060 Uiso 1 1 calc R . .
C16F C 0.0253(6) 0.359(3) 0.887(5) 0.050(12) Uani 1 1 d . . .
H16J H 0.0171 0.3959 0.8316 0.075 Uiso 1 1 calc R . .
H16K H 0.0187 0.3256 0.9599 0.075 Uiso 1 1 calc R . .
H16L H 0.0312 0.3200 0.8180 0.075 Uiso 1 1 calc R . .
C17F C 0.0306(5) 0.497(3) 1.015(5) 0.050(12) Uani 1 1 d . . .
H17J H 0.0238 0.5226 0.9340 0.075 Uiso 1 1 calc R . .
H17K H 0.0399 0.5368 1.0465 0.075 Uiso 1 1 calc R . .
H17L H 0.0227 0.4859 1.0990 0.075 Uiso 1 1 calc R . .
C18F C 0.1599(5) 0.292(3) 0.702(5) 0.050(12) Uani 1 1 d . . .
H18J H 0.1593 0.2298 0.6984 0.075 Uiso 1 1 calc R . .
H18K H 0.1614 0.3114 0.8042 0.075 Uiso 1 1 calc R . .
H18L H 0.1699 0.3123 0.6424 0.075 Uiso 1 1 calc R . .
C19F C 0.1490(6) 0.422(3) 0.653(5) 0.050(12) Uani 1 1 d . . .
H19J H 0.1579 0.4338 0.5784 0.075 Uiso 1 1 calc R . .
H19K H 0.1540 0.4310 0.7521 0.075 Uiso 1 1 calc R . .
H19L H 0.1389 0.4597 0.6390 0.075 Uiso 1 1 calc R . .
C20F C 0.1056(6) 0.449(3) 0.663(5) 0.050(12) Uani 1 1 d . . .
H20G H 0.1147 0.4756 0.7268 0.060 Uiso 1 1 calc R . .
H20H H 0.1063 0.4751 0.5629 0.060 Uiso 1 1 calc R . .
O1H O 0.4291(4) 0.6861(19) 0.401(3) 0.050(8) Uani 1 1 d . . .
O2H O 0.4637(4) 0.6321(18) 0.155(4) 0.050(8) Uani 1 1 d . . .
O3H O 0.3971(4) 0.712(2) 0.231(3) 0.050(8) Uani 1 1 d . . .
H3H H 0.3955 0.7121 0.1394 0.075 Uiso 1 1 calc R . .
O4H O 0.4286(4) 0.3676(19) 0.524(3) 0.050(8) Uani 1 1 d . . .
C1H C 0.4399(6) 0.688(3) 0.656(5) 0.050(13) Uani 1 1 d . . .
H1H1 H 0.4370 0.7493 0.6454 0.060 Uiso 1 1 calc R . .
H1H2 H 0.4299 0.6597 0.7057 0.060 Uiso 1 1 calc R . .
C2H C 0.4559(6) 0.680(3) 0.755(5) 0.050(13) Uani 1 1 d . . .
H2H1 H 0.4538 0.7131 0.8473 0.060 Uiso 1 1 calc R . .
H2H2 H 0.4577 0.6194 0.7826 0.060 Uiso 1 1 calc R . .
C3H C 0.4722(6) 0.714(3) 0.680(5) 0.050(12) Uani 1 1 d . . .
H3H1 H 0.4708 0.7758 0.6631 0.060 Uiso 1 1 calc R . .
H3H2 H 0.4824 0.7057 0.7480 0.060 Uiso 1 1 calc R . .
C4H C 0.4762(6) 0.671(3) 0.537(5) 0.050(13) Uani 1 1 d . . .
C5H C 0.4597(6) 0.670(3) 0.442(5) 0.050(13) Uani 1 1 d . . .
H5H H 0.4583 0.7329 0.4248 0.060 Uiso 1 1 calc R . .
C6H C 0.4597(6) 0.640(3) 0.284(6) 0.050(13) Uani 1 1 d . . .
H6H H 0.4501 0.6008 0.2875 0.060 Uiso 1 1 calc R . .
C7H C 0.4148(6) 0.382(3) 0.446(5) 0.050(13) Uani 1 1 d . . .
H7H H 0.4075 0.3355 0.4160 0.060 Uiso 1 1 calc R . .
C8H C 0.4097(6) 0.474(3) 0.399(5) 0.050(12) Uani 1 1 d . . .
C9H C 0.4214(6) 0.542(3) 0.413(5) 0.050(13) Uani 1 1 d . . .
C10H C 0.4416(6) 0.650(3) 0.502(5) 0.050(12) Uani 1 1 d . . .
C11H C 0.4174(6) 0.621(3) 0.351(5) 0.050(13) Uani 1 1 d . . .
C12H C 0.4016(6) 0.632(3) 0.276(5) 0.050(12) Uani 1 1 d . . .
C13H C 0.3898(6) 0.564(3) 0.263(5) 0.050(12) Uani 1 1 d . . .
C14H C 0.3939(6) 0.485(3) 0.324(5) 0.050(13) Uani 1 1 d . . .
H14H H 0.3859 0.4384 0.3146 0.060 Uiso 1 1 calc R . .
C15H C 0.3717(6) 0.587(3) 0.158(5) 0.050(13) Uani 1 1 d . . .
H15H H 0.3741 0.6205 0.0661 0.060 Uiso 1 1 calc R . .
C16H C 0.3641(6) 0.503(3) 0.133(5) 0.050(13) Uani 1 1 d . . .
H16M H 0.3658 0.4673 0.2222 0.075 Uiso 1 1 calc R . .
H16N H 0.3700 0.4752 0.0494 0.075 Uiso 1 1 calc R . .
H16O H 0.3515 0.5082 0.1123 0.075 Uiso 1 1 calc R . .
C17H C 0.3585(6) 0.634(3) 0.276(5) 0.050(12) Uani 1 1 d . . .
H17M H 0.3470 0.6434 0.2299 0.075 Uiso 1 1 calc R . .
H17N H 0.3635 0.6899 0.3049 0.075 Uiso 1 1 calc R . .
H17O H 0.3572 0.5983 0.3640 0.075 Uiso 1 1 calc R . .
C18H C 0.4798(6) 0.575(3) 0.552(5) 0.050(12) Uani 1 1 d . . .
H18M H 0.4924 0.5661 0.5722 0.075 Uiso 1 1 calc R . .
H18N H 0.4765 0.5459 0.4604 0.075 Uiso 1 1 calc R . .
H18O H 0.4729 0.5520 0.6343 0.075 Uiso 1 1 calc R . .
C19H C 0.4905(5) 0.723(3) 0.458(5) 0.050(12) Uani 1 1 d . . .
H19M H 0.4851 0.7735 0.4104 0.075 Uiso 1 1 calc R . .
H19N H 0.4962 0.6876 0.3820 0.075 Uiso 1 1 calc R . .
H19O H 0.4994 0.7421 0.5295 0.075 Uiso 1 1 calc R . .
C20H C 0.4380(6) 0.554(3) 0.505(5) 0.050(12) Uani 1 1 d . . .
H20I H 0.4360 0.5344 0.6080 0.060 Uiso 1 1 calc R . .
H20J H 0.4480 0.5219 0.4627 0.060 Uiso 1 1 calc R . .
O1K O 0.4088(4) 0.1809(19) 0.439(3) 0.050(8) Uani 1 1 d . . .
O2K O 0.3646(4) 0.1215(19) 0.649(3) 0.050(8) Uani 1 1 d . . .
O3K O 0.4417(4) 0.213(2) 0.581(3) 0.050(8) Uani 1 1 d . . .
H3K H 0.4410 0.2145 0.6734 0.075 Uiso 1 1 calc R . .
O4K O 0.4090(4) -0.143(2) 0.330(3) 0.050(8) Uani 1 1 d . . .
C1K C 0.3975(6) 0.190(3) 0.193(5) 0.050(13) Uani 1 1 d . . .
H1K1 H 0.3976 0.2529 0.2020 0.060 Uiso 1 1 calc R . .
H1K2 H 0.4086 0.1710 0.1463 0.060 Uiso 1 1 calc R . .
C2K C 0.3817(6) 0.160(3) 0.101(5) 0.050(13) Uani 1 1 d . . .
H2K1 H 0.3816 0.0969 0.0999 0.060 Uiso 1 1 calc R . .
H2K2 H 0.3834 0.1801 -0.0016 0.060 Uiso 1 1 calc R . .
C3K C 0.3638(6) 0.191(3) 0.154(5) 0.050(13) Uani 1 1 d . . .
H3K1 H 0.3631 0.2546 0.1481 0.060 Uiso 1 1 calc R . .
H3K2 H 0.3543 0.1667 0.0915 0.060 Uiso 1 1 calc R . .
C4K C 0.3617(6) 0.162(3) 0.314(5) 0.050(13) Uani 1 1 d . . .
C5K C 0.3779(6) 0.179(3) 0.410(5) 0.050(13) Uani 1 1 d . . .
H5K H 0.3788 0.2422 0.4285 0.060 Uiso 1 1 calc R . .
C6K C 0.3770(6) 0.132(3) 0.558(5) 0.050(13) Uani 1 1 d . . .
H6K H 0.3878 0.1065 0.5870 0.060 Uiso 1 1 calc R . .
C7K C 0.4232(7) -0.109(3) 0.358(5) 0.050(13) Uani 1 1 d . . .
H7K H 0.4331 -0.1440 0.3344 0.060 Uiso 1 1 calc R . .
C8K C 0.4278(6) -0.026(3) 0.421(5) 0.050(13) Uani 1 1 d . . .
C9K C 0.4181(6) 0.047(3) 0.390(5) 0.050(13) Uani 1 1 d . . .
C10K C 0.3952(6) 0.148(3) 0.344(5) 0.050(13) Uani 1 1 d . . .
C11K C 0.4234(6) 0.125(3) 0.446(5) 0.050(13) Uani 1 1 d . . .
C12K C 0.4384(6) 0.132(3) 0.534(5) 0.050(12) Uani 1 1 d . . .
C13K C 0.4482(6) 0.060(3) 0.568(5) 0.050(12) Uani 1 1 d . . .
C14K C 0.4431(6) -0.020(3) 0.514(5) 0.050(12) Uani 1 1 d . . .
H14K H 0.4497 -0.0694 0.5379 0.060 Uiso 1 1 calc R . .
C15K C 0.4655(6) 0.077(3) 0.646(5) 0.050(13) Uani 1 1 d . . .
H15K H 0.4633 0.1015 0.7461 0.060 Uiso 1 1 calc R . .
C16K C 0.4752(6) -0.008(3) 0.661(5) 0.050(12) Uani 1 1 d . . .
H16P H 0.4679 -0.0546 0.6200 0.075 Uiso 1 1 calc R . .
H16Q H 0.4776 -0.0200 0.7660 0.075 Uiso 1 1 calc R . .
H16R H 0.4864 -0.0056 0.6075 0.075 Uiso 1 1 calc R . .
C17K C 0.4780(6) 0.135(3) 0.561(5) 0.050(12) Uani 1 1 d . . .
H17P H 0.4872 0.0998 0.5136 0.075 Uiso 1 1 calc R . .
H17Q H 0.4835 0.1756 0.6288 0.075 Uiso 1 1 calc R . .
H17R H 0.4714 0.1660 0.4846 0.075 Uiso 1 1 calc R . .
C18K C 0.3490(6) 0.232(3) 0.347(5) 0.050(12) Uani 1 1 d . . .
H18P H 0.3369 0.2107 0.3380 0.075 Uiso 1 1 calc R . .
H18Q H 0.3507 0.2794 0.2762 0.075 Uiso 1 1 calc R . .
H18R H 0.3510 0.2534 0.4474 0.075 Uiso 1 1 calc R . .
C19K C 0.3515(6) 0.081(3) 0.308(5) 0.050(13) Uani 1 1 d . . .
H19P H 0.3442 0.0757 0.3968 0.076 Uiso 1 1 calc R . .
H19Q H 0.3596 0.0320 0.3029 0.076 Uiso 1 1 calc R . .
H19R H 0.3439 0.0807 0.2201 0.076 Uiso 1 1 calc R . .
C20K C 0.3992(6) 0.052(3) 0.333(5) 0.050(13) Uani 1 1 d . . .
H20K H 0.3984 0.0321 0.2292 0.060 Uiso 1 1 calc R . .
H20L H 0.3911 0.0182 0.3950 0.060 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 C11 1.39(5) . ?
O1 C10 1.42(5) . ?
O2 C6 1.24(5) . ?
O3 C12 1.42(5) . ?
O3 H3 0.8400 . ?
O4 C7 1.23(5) . ?
C1 C2 1.53(6) . ?
C1 C10 1.53(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.53(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.51(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C19 1.51(6) . ?
C4 C18 1.51(6) . ?
C4 C5 1.52(6) . ?
C5 C6 1.50(6) . ?
C5 C10 1.50(6) . ?
C5 H5 1.0000 . ?
C6 H6 0.9500 . ?
C7 C8 1.51(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.39(6) . ?
C8 C14 1.42(6) . ?
C9 C11 1.38(6) . ?
C9 C20 1.53(6) . ?
C10 C20 1.52(6) . ?
C11 C12 1.39(6) . ?
C12 C13 1.39(6) . ?
C13 C14 1.39(6) . ?
C13 C15 1.50(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.53(6) . ?
C15 C17 1.53(6) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O1B C10B 1.39(5) . ?
O1B C11B 1.42(5) . ?
O2B C6B 1.24(5) . ?
O3B C12B 1.38(5) . ?
O3B H3B1 0.8400 . ?
O4B C7B 1.23(5) . ?
C1B C10B 1.52(6) . ?
C1B C2B 1.54(6) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C3B 1.53(6) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.50(6) . ?
C3B H3B2 0.9900 . ?
C3B H3B3 0.9900 . ?
C4B C18B 1.50(6) . ?
C4B C19B 1.54(6) . ?
C4B C5B 1.56(6) . ?
C5B C6B 1.49(6) . ?
C5B C10B 1.51(6) . ?
C5B H5B 1.0000 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.49(6) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.37(6) . ?
C8B C14B 1.42(6) . ?
C9B C11B 1.37(6) . ?
C9B C20B 1.47(6) . ?
C10B C20B 1.58(6) . ?
C11B C12B 1.43(6) . ?
C12B C13B 1.37(6) . ?
C13B C14B 1.42(6) . ?
C13B C15B 1.52(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.51(6) . ?
C15B C17B 1.53(6) . ?
C15B H15B 1.0000 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
O1D C11D 1.41(5) . ?
O1D C10D 1.44(5) . ?
O2D C6D 1.24(5) . ?
O3D C12D 1.44(5) . ?
O3D H3D 0.8400 . ?
O4D C7D 1.25(5) . ?
C1D C2D 1.51(6) . ?
C1D C10D 1.54(6) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C3D 1.53(6) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D C4D 1.52(6) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D C18D 1.51(6) . ?
C4D C19D 1.53(6) . ?
C4D C5D 1.54(6) . ?
C5D C6D 1.49(6) . ?
C5D C10D 1.52(6) . ?
C5D H5D 1.0000 . ?
C6D H6D 0.9500 . ?
C7D C8D 1.51(6) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.39(6) . ?
C8D C14D 1.42(6) . ?
C9D C11D 1.32(6) . ?
C9D C20D 1.53(6) . ?
C10D C20D 1.53(6) . ?
C11D C12D 1.35(6) . ?
C12D C13D 1.43(6) . ?
C13D C14D 1.39(6) . ?
C13D C15D 1.49(6) . ?
C14D H14D 0.9500 . ?
C15D C17D 1.51(6) . ?
C15D C16D 1.63(6) . ?
C15D H15D 1.0000 . ?
C16D H16G 0.9800 . ?
C16D H16H 0.9800 . ?
C16D H16I 0.9800 . ?
C17D H17G 0.9800 . ?
C17D H17H 0.9800 . ?
C17D H17I 0.9800 . ?
C18D H18G 0.9800 . ?
C18D H18H 0.9800 . ?
C18D H18I 0.9800 . ?
C19D H19G 0.9800 . ?
C19D H19H 0.9800 . ?
C19D H19I 0.9800 . ?
C20D H20E 0.9900 . ?
C20D H20F 0.9900 . ?
O1F C11F 1.42(5) . ?
O1F C10F 1.44(5) . ?
O2F C6F 1.21(5) . ?
O3F C12F 1.38(5) . ?
O3F H3F 0.8400 . ?
O4F C7F 1.23(5) . ?
C1F C10F 1.53(6) . ?
C1F C2F 1.75(6) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F C3F 1.74(6) . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C3F C4F 1.50(6) . ?
C3F H3F1 0.9900 . ?
C3F H3F2 0.9900 . ?
C4F C18F 1.51(6) . ?
C4F C19F 1.51(6) . ?
C4F C5F 1.52(6) . ?
C5F C10F 1.51(6) . ?
C5F C6F 1.51(6) . ?
C5F H5F 1.0000 . ?
C6F H6F 0.9500 . ?
C7F C8F 1.49(6) . ?
C7F H7F 0.9500 . ?
C8F C9F 1.39(6) . ?
C8F C14F 1.44(6) . ?
C9F C11F 1.40(6) . ?
C9F C20F 1.50(6) . ?
C10F C20F 1.51(6) . ?
C11F C12F 1.39(6) . ?
C12F C13F 1.39(6) . ?
C13F C14F 1.39(6) . ?
C13F C15F 1.51(6) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.51(6) . ?
C15F C17F 1.52(5) . ?
C15F H15F 1.0000 . ?
C16F H16J 0.9800 . ?
C16F H16K 0.9800 . ?
C16F H16L 0.9800 . ?
C17F H17J 0.9800 . ?
C17F H17K 0.9800 . ?
C17F H17L 0.9800 . ?
C18F H18J 0.9800 . ?
C18F H18K 0.9800 . ?
C18F H18L 0.9800 . ?
C19F H19J 0.9800 . ?
C19F H19K 0.9800 . ?
C19F H19L 0.9800 . ?
C20F H20G 0.9900 . ?
C20F H20H 0.9900 . ?
O1H C11H 1.43(5) . ?
O1H C10H 1.43(5) . ?
O2H C6H 1.21(5) . ?
O3H C12H 1.36(5) . ?
O3H H3H 0.8400 . ?
O4H C7H 1.28(5) . ?
C1H C2H 1.51(6) . ?
C1H C10H 1.52(6) . ?
C1H H1H1 0.9900 . ?
C1H H1H2 0.9900 . ?
C2H C3H 1.51(6) . ?
C2H H2H1 0.9900 . ?
C2H H2H2 0.9900 . ?
C3H C4H 1.49(6) . ?
C3H H3H1 0.9900 . ?
C3H H3H2 0.9900 . ?
C4H C5H 1.52(6) . ?
C4H C18H 1.53(6) . ?
C4H C19H 1.54(6) . ?
C5H C6H 1.50(7) . ?
C5H C10H 1.51(6) . ?
C5H H5H 1.0000 . ?
C6H H6H 0.9500 . ?
C7H C8H 1.54(6) . ?
C7H H7H 0.9500 . ?
C8H C14H 1.39(6) . ?
C8H C9H 1.39(6) . ?
C9H C11H 1.38(6) . ?
C9H C20H 1.52(6) . ?
C10H C20H 1.52(6) . ?
C11H C12H 1.39(6) . ?
C12H C13H 1.39(6) . ?
C13H C14H 1.39(6) . ?
C13H C15H 1.70(6) . ?
C14H H14H 0.9500 . ?
C15H C16H 1.45(6) . ?
C15H C17H 1.64(6) . ?
C15H H15H 1.0000 . ?
C16H H16M 0.9800 . ?
C16H H16N 0.9800 . ?
C16H H16O 0.9800 . ?
C17H H17M 0.9800 . ?
C17H H17N 0.9800 . ?
C17H H17O 0.9800 . ?
C18H H18M 0.9800 . ?
C18H H18N 0.9800 . ?
C18H H18O 0.9800 . ?
C19H H19M 0.9800 . ?
C19H H19N 0.9800 . ?
C19H H19O 0.9800 . ?
C20H H20I 0.9900 . ?
C20H H20J 0.9900 . ?
O1K C11K 1.41(5) . ?
O1K C10K 1.44(5) . ?
O2K C6K 1.27(5) . ?
O3K C12K 1.34(5) . ?
O3K H3K 0.8400 . ?
O4K C7K 1.22(5) . ?
C1K C2K 1.52(6) . ?
C1K C10K 1.53(6) . ?
C1K H1K1 0.9900 . ?
C1K H1K2 0.9900 . ?
C2K C3K 1.52(6) . ?
C2K H2K1 0.9900 . ?
C2K H2K2 0.9900 . ?
C3K C4K 1.52(6) . ?
C3K H3K1 0.9900 . ?
C3K H3K2 0.9900 . ?
C4K C19K 1.49(6) . ?
C4K C18K 1.49(6) . ?
C4K C5K 1.53(6) . ?
C5K C10K 1.52(6) . ?
C5K C6K 1.53(6) . ?
C5K H5K 1.0000 . ?
C6K H6K 0.9500 . ?
C7K C8K 1.46(6) . ?
C7K H7K 0.9500 . ?
C8K C9K 1.39(6) . ?
C8K C14K 1.43(6) . ?
C9K C11K 1.38(6) . ?
C9K C20K 1.52(6) . ?
C10K C20K 1.52(6) . ?
C11K C12K 1.39(6) . ?
C12K C13K 1.39(6) . ?
C13K C14K 1.39(6) . ?
C13K C15K 1.51(6) . ?
C14K H14K 0.9500 . ?
C15K C17K 1.52(6) . ?
C15K C16K 1.53(6) . ?
C15K H15K 1.0000 . ?
C16K H16P 0.9800 . ?
C16K H16Q 0.9800 . ?
C16K H16R 0.9800 . ?
C17K H17P 0.9800 . ?
C17K H17Q 0.9800 . ?
C17K H17R 0.9800 . ?
C18K H18P 0.9800 . ?
C18K H18Q 0.9800 . ?
C18K H18R 0.9800 . ?
C19K H19P 0.9800 . ?
C19K H19Q 0.9800 . ?
C19K H19R 0.9800 . ?
C20K H20K 0.9900 . ?
C20K H20L 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
C11 O1 C10 104(4) . . ?
C12 O3 H3 109.5 . . ?
C2 C1 C10 107(4) . . ?
C2 C1 H1A 110.4 . . ?
C10 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
C10 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C3 C2 C1 117(4) . . ?
C3 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
C3 C2 H2B 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.3 . . ?
C4 C3 C2 110(4) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 C19 88(4) . . ?
C3 C4 C18 113(4) . . ?
C19 C4 C18 114(4) . . ?
C3 C4 C5 107(4) . . ?
C19 C4 C5 111(4) . . ?
C18 C4 C5 119(4) . . ?
C6 C5 C10 105(4) . . ?
C6 C5 C4 108(4) . . ?
C10 C5 C4 116(4) . . ?
C6 C5 H5 109.4 . . ?
C10 C5 H5 109.4 . . ?
C4 C5 H5 109.4 . . ?
O2 C6 C5 122(4) . . ?
O2 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
O4 C7 C8 128(5) . . ?
O4 C7 H7 115.9 . . ?
C8 C7 H7 115.9 . . ?
C9 C8 C14 121(5) . . ?
C9 C8 C7 118(4) . . ?
C14 C8 C7 120(4) . . ?
C11 C9 C8 118(4) . . ?
C11 C9 C20 109(4) . . ?
C8 C9 C20 132(5) . . ?
O1 C10 C5 103(4) . . ?
O1 C10 C20 114(4) . . ?
C5 C10 C20 119(4) . . ?
O1 C10 C1 101(4) . . ?
C5 C10 C1 110(4) . . ?
C20 C10 C1 110(4) . . ?
C9 C11 O1 114(4) . . ?
C9 C11 C12 122(5) . . ?
O1 C11 C12 123(5) . . ?
C13 C12 C11 120(5) . . ?
C13 C12 O3 119(4) . . ?
C11 C12 O3 121(4) . . ?
C14 C13 C12 120(4) . . ?
C14 C13 C15 119(4) . . ?
C12 C13 C15 121(4) . . ?
C13 C14 C8 119(5) . . ?
C13 C14 H14 120.7 . . ?
C8 C14 H14 120.7 . . ?
C13 C15 C16 114(4) . . ?
C13 C15 C17 112(4) . . ?
C16 C15 C17 108(4) . . ?
C13 C15 H15 107.3 . . ?
C16 C15 H15 107.3 . . ?
C17 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 . . ?
C10 C20 C9 98(4) . . ?
C10 C20 H20A 112.2 . . ?
C9 C20 H20A 112.2 . . ?
C10 C20 H20B 112.2 . . ?
C9 C20 H20B 112.2 . . ?
H20A C20 H20B 109.8 . . ?
C10B O1B C11B 105(3) . . ?
C12B O3B H3B1 109.5 . . ?
C10B C1B C2B 124(4) . . ?
C10B C1B H1B1 106.4 . . ?
C2B C1B H1B1 106.4 . . ?
C10B C1B H1B2 106.4 . . ?
C2B C1B H1B2 106.4 . . ?
H1B1 C1B H1B2 106.5 . . ?
C3B C2B C1B 89(3) . . ?
C3B C2B H2B1 113.7 . . ?
C1B C2B H2B1 113.7 . . ?
C3B C2B H2B2 113.7 . . ?
C1B C2B H2B2 113.7 . . ?
H2B1 C2B H2B2 111.0 . . ?
C4B C3B C2B 121(4) . . ?
C4B C3B H3B2 107.1 . . ?
C2B C3B H3B2 107.1 . . ?
C4B C3B H3B3 107.1 . . ?
C2B C3B H3B3 107.1 . . ?
H3B2 C3B H3B3 106.8 . . ?
C3B C4B C18B 115(4) . . ?
C3B C4B C19B 114(4) . . ?
C18B C4B C19B 97(4) . . ?
C3B C4B C5B 101(4) . . ?
C18B C4B C5B 123(4) . . ?
C19B C4B C5B 107(4) . . ?
C6B C5B C10B 106(4) . . ?
C6B C5B C4B 120(4) . . ?
C10B C5B C4B 129(4) . . ?
C6B C5B H5B 97.2 . . ?
C10B C5B H5B 97.2 . . ?
C4B C5B H5B 97.2 . . ?
O2B C6B C5B 123(4) . . ?
O2B C6B H6B 118.6 . . ?
C5B C6B H6B 118.6 . . ?
O4B C7B C8B 116(4) . . ?
O4B C7B H7B 122.1 . . ?
C8B C7B H7B 122.1 . . ?
C9B C8B C14B 119(5) . . ?
C9B C8B C7B 123(5) . . ?
C14B C8B C7B 117(4) . . ?
C8B C9B C11B 120(5) . . ?
C8B C9B C20B 133(5) . . ?
C11B C9B C20B 107(4) . . ?
O1B C10B C5B 103(4) . . ?
O1B C10B C1B 119(4) . . ?
C5B C10B C1B 99(4) . . ?
O1B C10B C20B 108(4) . . ?
C5B C10B C20B 104(4) . . ?
C1B C10B C20B 121(4) . . ?
C9B C11B O1B 115(4) . . ?
C9B C11B C12B 122(5) . . ?
O1B C11B C12B 123(4) . . ?
C13B C12B O3B 120(4) . . ?
C13B C12B C11B 119(5) . . ?
O3B C12B C11B 120(4) . . ?
C12B C13B C14B 119(5) . . ?
C12B C13B C15B 120(4) . . ?
C14B C13B C15B 121(4) . . ?
C13B C14B C8B 121(4) . . ?
C13B C14B H14B 119.7 . . ?
C8B C14B H14B 119.7 . . ?
C16B C15B C13B 112(4) . . ?
C16B C15B C17B 118(4) . . ?
C13B C15B C17B 114(4) . . ?
C16B C15B H15B 103.9 . . ?
C13B C15B H15B 103.9 . . ?
C17B C15B H15B 103.9 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C4B C18B H18D 109.5 . . ?
C4B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C4B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C4B C19B H19D 109.5 . . ?
C4B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C4B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C9B C20B C10B 102(4) . . ?
C9B C20B H20C 111.4 . . ?
C10B C20B H20C 111.4 . . ?
C9B C20B H20D 111.4 . . ?
C10B C20B H20D 111.4 . . ?
H20C C20B H20D 109.2 . . ?
C11D O1D C10D 102(3) . . ?
C12D O3D H3D 109.5 . . ?
C2D C1D C10D 109(4) . . ?
C2D C1D H1D1 109.9 . . ?
C10D C1D H1D1 109.9 . . ?
C2D C1D H1D2 109.9 . . ?
C10D C1D H1D2 109.9 . . ?
H1D1 C1D H1D2 108.3 . . ?
C1D C2D C3D 106(4) . . ?
C1D C2D H2D1 110.5 . . ?
C3D C2D H2D1 110.5 . . ?
C1D C2D H2D2 110.5 . . ?
C3D C2D H2D2 110.5 . . ?
H2D1 C2D H2D2 108.7 . . ?
C4D C3D C2D 105(4) . . ?
C4D C3D H3D1 110.7 . . ?
C2D C3D H3D1 110.7 . . ?
C4D C3D H3D2 110.7 . . ?
C2D C3D H3D2 110.7 . . ?
H3D1 C3D H3D2 108.8 . . ?
C18D C4D C3D 94(3) . . ?
C18D C4D C19D 110(4) . . ?
C3D C4D C19D 111(4) . . ?
C18D C4D C5D 112(4) . . ?
C3D C4D C5D 114(4) . . ?
C19D C4D C5D 114(4) . . ?
C6D C5D C10D 120(4) . . ?
C6D C5D C4D 111(4) . . ?
C10D C5D C4D 113(4) . . ?
C6D C5D H5D 103.5 . . ?
C10D C5D H5D 103.5 . . ?
C4D C5D H5D 103.5 . . ?
O2D C6D C5D 140(4) . . ?
O2D C6D H6D 109.8 . . ?
C5D C6D H6D 109.8 . . ?
O4D C7D C8D 125(4) . . ?
O4D C7D H7D 117.6 . . ?
C8D C7D H7D 117.6 . . ?
C9D C8D C14D 119(4) . . ?
C9D C8D C7D 123(4) . . ?
C14D C8D C7D 115(4) . . ?
C11D C9D C8D 118(4) . . ?
C11D C9D C20D 110(4) . . ?
C8D C9D C20D 132(4) . . ?
O1D C10D C5D 97(3) . . ?
O1D C10D C20D 109(3) . . ?
C5D C10D C20D 112(4) . . ?
O1D C10D C1D 117(4) . . ?
C5D C10D C1D 108(4) . . ?
C20D C10D C1D 113(4) . . ?
C9D C11D C12D 126(5) . . ?
C9D C11D O1D 114(4) . . ?
C12D C11D O1D 118(4) . . ?
C11D C12D C13D 116(4) . . ?
C11D C12D O3D 128(4) . . ?
C13D C12D O3D 116(4) . . ?
C14D C13D C12D 120(4) . . ?
C14D C13D C15D 118(4) . . ?
C12D C13D C15D 122(4) . . ?
C13D C14D C8D 119(4) . . ?
C13D C14D H14D 120.7 . . ?
C8D C14D H14D 120.7 . . ?
C13D C15D C17D 120(4) . . ?
C13D C15D C16D 104(3) . . ?
C17D C15D C16D 108(3) . . ?
C13D C15D H15D 108.5 . . ?
C17D C15D H15D 108.5 . . ?
C16D C15D H15D 108.5 . . ?
C15D C16D H16G 109.5 . . ?
C15D C16D H16H 109.5 . . ?
H16G C16D H16H 109.5 . . ?
C15D C16D H16I 109.5 . . ?
H16G C16D H16I 109.5 . . ?
H16H C16D H16I 109.5 . . ?
C15D C17D H17G 109.5 . . ?
C15D C17D H17H 109.5 . . ?
H17G C17D H17H 109.5 . . ?
C15D C17D H17I 109.5 . . ?
H17G C17D H17I 109.5 . . ?
H17H C17D H17I 109.5 . . ?
C4D C18D H18G 109.5 . . ?
C4D C18D H18H 109.5 . . ?
H18G C18D H18H 109.5 . . ?
C4D C18D H18I 109.5 . . ?
H18G C18D H18I 109.5 . . ?
H18H C18D H18I 109.5 . . ?
C4D C19D H19G 109.5 . . ?
C4D C19D H19H 109.5 . . ?
H19G C19D H19H 109.5 . . ?
C4D C19D H19I 109.5 . . ?
H19G C19D H19I 109.5 . . ?
H19H C19D H19I 109.5 . . ?
C9D C20D C10D 99(3) . . ?
C9D C20D H20E 112.1 . . ?
C10D C20D H20E 112.1 . . ?
C9D C20D H20F 112.1 . . ?
C10D C20D H20F 112.1 . . ?
H20E C20D H20F 109.7 . . ?
C11F O1F C10F 106(3) . . ?
C12F O3F H3F 109.5 . . ?
C10F C1F C2F 122(4) . . ?
C10F C1F H1F1 106.8 . . ?
C2F C1F H1F1 106.8 . . ?
C10F C1F H1F2 106.8 . . ?
C2F C1F H1F2 106.8 . . ?
H1F1 C1F H1F2 106.6 . . ?
C3F C2F C1F 88(3) . . ?
C3F C2F H2F1 114.0 . . ?
C1F C2F H2F1 114.0 . . ?
C3F C2F H2F2 114.0 . . ?
C1F C2F H2F2 114.0 . . ?
H2F1 C2F H2F2 111.2 . . ?
C4F C3F C2F 129(4) . . ?
C4F C3F H3F1 105.0 . . ?
C2F C3F H3F1 105.0 . . ?
C4F C3F H3F2 105.0 . . ?
C2F C3F H3F2 105.0 . . ?
H3F1 C3F H3F2 105.8 . . ?
C3F C4F C18F 113(4) . . ?
C3F C4F C19F 120(4) . . ?
C18F C4F C19F 95(3) . . ?
C3F C4F C5F 106(4) . . ?
C18F C4F C5F 125(4) . . ?
C19F C4F C5F 98(4) . . ?
C10F C5F C6F 103(4) . . ?
C10F C5F C4F 126(4) . . ?
C6F C5F C4F 125(4) . . ?
C10F C5F H5F 98.2 . . ?
C6F C5F H5F 98.2 . . ?
C4F C5F H5F 98.2 . . ?
O2F C6F C5F 130(4) . . ?
O2F C6F H6F 115.1 . . ?
C5F C6F H6F 115.1 . . ?
O4F C7F C8F 120(4) . . ?
O4F C7F H7F 120.1 . . ?
C8F C7F H7F 120.1 . . ?
C9F C8F C14F 120(4) . . ?
C9F C8F C7F 121(4) . . ?
C14F C8F C7F 119(4) . . ?
C8F C9F C11F 118(4) . . ?
C8F C9F C20F 136(4) . . ?
C11F C9F C20F 106(4) . . ?
O1F C10F C5F 110(4) . . ?
O1F C10F C20F 109(4) . . ?
C5F C10F C20F 104(4) . . ?
O1F C10F C1F 106(4) . . ?
C5F C10F C1F 111(4) . . ?
C20F C10F C1F 116(4) . . ?
C12F C11F C9F 122(4) . . ?
C12F C11F O1F 124(4) . . ?
C9F C11F O1F 114(4) . . ?
O3F C12F C13F 123(4) . . ?
O3F C12F C11F 117(4) . . ?
C13F C12F C11F 120(4) . . ?
C12F C13F C14F 120(4) . . ?
C12F C13F C15F 115(4) . . ?
C14F C13F C15F 125(4) . . ?
C13F C14F C8F 119(4) . . ?
C13F C14F H14F 120.3 . . ?
C8F C14F H14F 120.3 . . ?
C16F C15F C13F 117(4) . . ?
C16F C15F C17F 110(4) . . ?
C13F C15F C17F 108(4) . . ?
C16F C15F H15F 106.9 . . ?
C13F C15F H15F 106.9 . . ?
C17F C15F H15F 106.9 . . ?
C15F C16F H16J 109.5 . . ?
C15F C16F H16K 109.5 . . ?
H16J C16F H16K 109.5 . . ?
C15F C16F H16L 109.5 . . ?
H16J C16F H16L 109.5 . . ?
H16K C16F H16L 109.5 . . ?
C15F C17F H17J 109.5 . . ?
C15F C17F H17K 109.5 . . ?
H17J C17F H17K 109.5 . . ?
C15F C17F H17L 109.5 . . ?
H17J C17F H17L 109.5 . . ?
H17K C17F H17L 109.5 . . ?
C4F C18F H18J 109.5 . . ?
C4F C18F H18K 109.5 . . ?
H18J C18F H18K 109.5 . . ?
C4F C18F H18L 109.5 . . ?
H18J C18F H18L 109.5 . . ?
H18K C18F H18L 109.5 . . ?
C4F C19F H19J 109.5 . . ?
C4F C19F H19K 109.5 . . ?
H19J C19F H19K 109.5 . . ?
C4F C19F H19L 109.5 . . ?
H19J C19F H19L 109.5 . . ?
H19K C19F H19L 109.5 . . ?
C9F C20F C10F 104(4) . . ?
C9F C20F H20G 111.0 . . ?
C10F C20F H20G 111.0 . . ?
C9F C20F H20H 111.0 . . ?
C10F C20F H20H 111.0 . . ?
H20G C20F H20H 109.0 . . ?
C11H O1H C10H 109(3) . . ?
C12H O3H H3H 109.5 . . ?
C2H C1H C10H 117(4) . . ?
C2H C1H H1H1 108.2 . . ?
C10H C1H H1H1 108.2 . . ?
C2H C1H H1H2 108.2 . . ?
C10H C1H H1H2 108.2 . . ?
H1H1 C1H H1H2 107.3 . . ?
C3H C2H C1H 111(4) . . ?
C3H C2H H2H1 109.4 . . ?
C1H C2H H2H1 109.4 . . ?
C3H C2H H2H2 109.4 . . ?
C1H C2H H2H2 109.4 . . ?
H2H1 C2H H2H2 108.0 . . ?
C4H C3H C2H 114(4) . . ?
C4H C3H H3H1 108.7 . . ?
C2H C3H H3H1 108.7 . . ?
C4H C3H H3H2 108.7 . . ?
C2H C3H H3H2 108.7 . . ?
H3H1 C3H H3H2 107.6 . . ?
C3H C4H C5H 109(4) . . ?
C3H C4H C18H 113(4) . . ?
C5H C4H C18H 101(4) . . ?
C3H C4H C19H 108(4) . . ?
C5H C4H C19H 109(4) . . ?
C18H C4H C19H 116(4) . . ?
C6H C5H C10H 106(4) . . ?
C6H C5H C4H 123(4) . . ?
C10H C5H C4H 123(4) . . ?
C6H C5H H5H 99.4 . . ?
C10H C5H H5H 99.4 . . ?
C4H C5H H5H 99.4 . . ?
O2H C6H C5H 161(5) . . ?
O2H C6H H6H 99.5 . . ?
C5H C6H H6H 99.5 . . ?
O4H C7H C8H 121(4) . . ?
O4H C7H H7H 119.4 . . ?
C8H C7H H7H 119.4 . . ?
C14H C8H C9H 120(5) . . ?
C14H C8H C7H 118(4) . . ?
C9H C8H C7H 122(4) . . ?
C11H C9H C8H 120(5) . . ?
C11H C9H C20H 107(4) . . ?
C8H C9H C20H 132(5) . . ?
O1H C10H C5H 107(4) . . ?
O1H C10H C20H 106(4) . . ?
C5H C10H C20H 112(4) . . ?
O1H C10H C1H 112(4) . . ?
C5H C10H C1H 109(4) . . ?
C20H C10H C1H 110(4) . . ?
C9H C11H C12H 120(5) . . ?
C9H C11H O1H 112(4) . . ?
C12H C11H O1H 127(4) . . ?
O3H C12H C11H 119(4) . . ?
O3H C12H C13H 121(4) . . ?
C11H C12H C13H 120(5) . . ?
C12H C13H C14H 120(5) . . ?
C12H C13H C15H 114(4) . . ?
C14H C13H C15H 126(4) . . ?
C8H C14H C13H 120(5) . . ?
C8H C14H H14H 120.2 . . ?
C13H C14H H14H 120.2 . . ?
C16H C15H C17H 106(4) . . ?
C16H C15H C13H 102(4) . . ?
C17H C15H C13H 103(3) . . ?
C16H C15H H15H 114.8 . . ?
C17H C15H H15H 114.8 . . ?
C13H C15H H15H 114.8 . . ?
C15H C16H H16M 109.5 . . ?
C15H C16H H16N 109.5 . . ?
H16M C16H H16N 109.5 . . ?
C15H C16H H16O 109.5 . . ?
H16M C16H H16O 109.5 . . ?
H16N C16H H16O 109.5 . . ?
C15H C17H H17M 109.5 . . ?
C15H C17H H17N 109.5 . . ?
H17M C17H H17N 109.5 . . ?
C15H C17H H17O 109.5 . . ?
H17M C17H H17O 109.5 . . ?
H17N C17H H17O 109.5 . . ?
C4H C18H H18M 109.5 . . ?
C4H C18H H18N 109.5 . . ?
H18M C18H H18N 109.5 . . ?
C4H C18H H18O 109.5 . . ?
H18M C18H H18O 109.5 . . ?
H18N C18H H18O 109.5 . . ?
C4H C19H H19M 109.5 . . ?
C4H C19H H19N 109.5 . . ?
H19M C19H H19N 109.5 . . ?
C4H C19H H19O 109.5 . . ?
H19M C19H H19O 109.5 . . ?
H19N C19H H19O 109.5 . . ?
C10H C20H C9H 105(4) . . ?
C10H C20H H20I 110.7 . . ?
C9H C20H H20I 110.7 . . ?
C10H C20H H20J 110.7 . . ?
C9H C20H H20J 110.7 . . ?
H20I C20H H20J 108.8 . . ?
C11K O1K C10K 112(3) . . ?
C12K O3K H3K 109.5 . . ?
C2K C1K C10K 106(4) . . ?
C2K C1K H1K1 110.6 . . ?
C10K C1K H1K1 110.6 . . ?
C2K C1K H1K2 110.6 . . ?
C10K C1K H1K2 110.6 . . ?
H1K1 C1K H1K2 108.7 . . ?
C1K C2K C3K 116(4) . . ?
C1K C2K H2K1 108.3 . . ?
C3K C2K H2K1 108.3 . . ?
C1K C2K H2K2 108.3 . . ?
C3K C2K H2K2 108.3 . . ?
H2K1 C2K H2K2 107.4 . . ?
C4K C3K C2K 107(4) . . ?
C4K C3K H3K1 110.3 . . ?
C2K C3K H3K1 110.3 . . ?
C4K C3K H3K2 110.3 . . ?
C2K C3K H3K2 110.3 . . ?
H3K1 C3K H3K2 108.5 . . ?
C19K C4K C18K 107(4) . . ?
C19K C4K C3K 106(4) . . ?
C18K C4K C3K 92(4) . . ?
C19K C4K C5K 126(4) . . ?
C18K C4K C5K 106(4) . . ?
C3K C4K C5K 113(4) . . ?
C10K C5K C6K 103(4) . . ?
C10K C5K C4K 115(4) . . ?
C6K C5K C4K 112(4) . . ?
C10K C5K H5K 108.9 . . ?
C6K C5K H5K 108.9 . . ?
C4K C5K H5K 108.9 . . ?
O2K C6K C5K 132(4) . . ?
O2K C6K H6K 113.9 . . ?
C5K C6K H6K 113.9 . . ?
O4K C7K C8K 132(5) . . ?
O4K C7K H7K 114.0 . . ?
C8K C7K H7K 114.0 . . ?
C9K C8K C14K 119(4) . . ?
C9K C8K C7K 122(4) . . ?
C14K C8K C7K 119(4) . . ?
C11K C9K C8K 120(5) . . ?
C11K C9K C20K 111(4) . . ?
C8K C9K C20K 128(4) . . ?
O1K C10K C5K 106(4) . . ?
O1K C10K C20K 105(4) . . ?
C5K C10K C20K 121(4) . . ?
O1K C10K C1K 108(4) . . ?
C5K C10K C1K 108(4) . . ?
C20K C10K C1K 110(4) . . ?
C9K C11K C12K 121(5) . . ?
C9K C11K O1K 107(4) . . ?
C12K C11K O1K 128(4) . . ?
O3K C12K C13K 126(5) . . ?
O3K C12K C11K 114(4) . . ?
C13K C12K C11K 120(5) . . ?
C14K C13K C12K 120(5) . . ?
C14K C13K C15K 124(4) . . ?
C12K C13K C15K 115(5) . . ?
C13K C14K C8K 119(5) . . ?
C13K C14K H14K 120.3 . . ?
C8K C14K H14K 120.3 . . ?
C13K C15K C17K 114(4) . . ?
C13K C15K C16K 108(4) . . ?
C17K C15K C16K 105(4) . . ?
C13K C15K H15K 109.8 . . ?
C17K C15K H15K 109.8 . . ?
C16K C15K H15K 109.8 . . ?
C15K C16K H16P 109.5 . . ?
C15K C16K H16Q 109.5 . . ?
H16P C16K H16Q 109.5 . . ?
C15K C16K H16R 109.5 . . ?
H16P C16K H16R 109.5 . . ?
H16Q C16K H16R 109.5 . . ?
C15K C17K H17P 109.5 . . ?
C15K C17K H17Q 109.5 . . ?
H17P C17K H17Q 109.5 . . ?
C15K C17K H17R 109.5 . . ?
H17P C17K H17R 109.5 . . ?
H17Q C17K H17R 109.5 . . ?
C4K C18K H18P 109.5 . . ?
C4K C18K H18Q 109.5 . . ?
H18P C18K H18Q 109.5 . . ?
C4K C18K H18R 109.5 . . ?
H18P C18K H18R 109.5 . . ?
H18Q C18K H18R 109.5 . . ?
C4K C19K H19P 109.5 . . ?
C4K C19K H19Q 109.5 . . ?
H19P C19K H19Q 109.5 . . ?
C4K C19K H19R 109.5 . . ?
H19P C19K H19R 109.5 . . ?
H19Q C19K H19R 109.5 . . ?
C10K C20K C9K 102(4) . . ?
C10K C20K H20K 111.3 . . ?
C9K C20K H20K 111.3 . . ?
C10K C20K H20L 111.3 . . ?
C9K C20K H20L 111.3 . . ?
H20K C20K H20L 109.2 . . ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        63.69
_diffrn_measured_fraction_theta_full 0.944
_refine_diff_density_max         2.102
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.260
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2008157'
loop_
_audit_author_name
_audit_author_address
'Guangmin Yao'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-07-31 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 O4, C20 H28 O4'
_chemical_formula_sum            'C40 H56 O8'
_chemical_formula_weight         663.84

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'
N N 0.0311 0.0180 '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           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   20.8185(6)
_cell_length_b                   16.8043(5)
_cell_length_c                   12.9355(4)
_cell_angle_alpha                90
_cell_angle_beta                 124.7340(10)
_cell_angle_gamma                90
_cell_volume                     3719.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      66.64

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.652
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20401
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.687
_diffrn_reflns_theta_max         66.630
_diffrn_reflns_theta_full        66.630
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6495
_reflns_number_gt                5854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1127P)²+4.8713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6495
_refine_ls_number_parameters     447
_refine_ls_number_restraints     601
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2117
_refine_ls_wR_factor_gt          0.2040
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.250
_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
C1 C 0.0433(4) 0.5675(7) 0.1741(9) 0.112(3) Uani 1 1 d . U . . .
H1A H 0.0217 0.5352 0.0982 0.134 Uiso 1 1 calc R U . . .
C2 C -0.0197(4) 0.6275(7) 0.1468(10) 0.127(3) Uani 1 1 d . U . . .
H2A H -0.0319 0.6615 0.0773 0.153 Uiso 1 1 calc R U . . .
H2B H -0.0009 0.6608 0.2201 0.153 Uiso 1 1 calc R U . . .
C3 C -0.0931(4) 0.5828(7) 0.1138(10) 0.124(3) Uani 1 1 d . U . . .
H3D H -0.1130 0.5522 0.0378 0.149 Uiso 1 1 calc R U . . .
H3E H -0.1329 0.6213 0.0965 0.149 Uiso 1 1 calc R U . . .
C4 C -0.0789(4) 0.5261(6) 0.2192(9) 0.104(2) Uani 1 1 d . U . . .
C5 C -0.0106(4) 0.4678(5) 0.2528(7) 0.0849(19) Uani 1 1 d . U . . .
H5 H -0.0300 0.4357 0.1771 0.102 Uiso 1 1 calc R U . . .
C6 C 0.0095(4) 0.4089(4) 0.3565(6) 0.0736(17) Uani 1 1 d . U . . .
H6A H -0.0324 0.3703 0.3234 0.088 Uiso 1 1 calc R U . . .
H6B H 0.0122 0.4374 0.4240 0.088 Uiso 1 1 calc R U . . .
C7 C 0.0861(4) 0.3644(4) 0.4111(6) 0.0691(15) Uani 1 1 d . U . . .
H7A H 0.0825 0.3132 0.4422 0.083 Uiso 1 1 calc R U . . .
H7B H 0.0931 0.3544 0.3442 0.083 Uiso 1 1 calc R U . . .
C8 C 0.1575(3) 0.4077(4) 0.5167(6) 0.0629(13) Uani 1 1 d . U . . .
C9 C 0.1694(3) 0.4912(4) 0.5195(6) 0.0625(13) Uani 1 1 d . U . . .
C10 C 0.0654(3) 0.5104(5) 0.2816(7) 0.087(2) Uani 1 1 d . U . . .
H10 H 0.0956 0.4682 0.2756 0.105 Uiso 1 1 calc R U . . .
C11 C 0.2351(3) 0.5241(4) 0.6290(7) 0.0678(15) Uani 1 1 d . U . . .
C12 C 0.2901(3) 0.4772(4) 0.7291(6) 0.0697(15) Uani 1 1 d . U . . .
C13 C 0.2804(4) 0.3948(4) 0.7269(6) 0.0717(15) Uani 1 1 d . U . . .
C14 C 0.2130(4) 0.3631(4) 0.6195(6) 0.0674(15) Uani 1 1 d . U . . .
H14 H 0.2050 0.3085 0.6172 0.081 Uiso 1 1 calc R U . . .
C15 C 0.3393(5) 0.3422(6) 0.8319(7) 0.094(2) Uani 1 1 d . U . . .
H15 H 0.3134 0.2907 0.7983 0.113 Uiso 1 1 calc R U . . .
C16 C 0.4066(7) 0.3283(8) 0.8374(12) 0.134(3) Uani 1 1 d . U . . .
H16A H 0.4273 0.3780 0.8318 0.201 Uiso 1 1 calc R U . . .
H16B H 0.3948 0.2946 0.7687 0.201 Uiso 1 1 calc R U . . .
H16C H 0.4446 0.3027 0.9155 0.201 Uiso 1 1 calc R U . . .
C17 C 0.3361(5) 0.3470(6) 0.9454(8) 0.097(2) Uani 1 1 d . U . . .
H17A H 0.3725 0.3097 1.0078 0.146 Uiso 1 1 calc R U . . .
H17B H 0.2842 0.3344 0.9209 0.146 Uiso 1 1 calc R U . . .
H17C H 0.3496 0.3998 0.9795 0.146 Uiso 1 1 calc R U . . .
C18 C -0.1527(4) 0.4753(6) 0.1651(9) 0.107(3) Uani 1 1 d . U . . .
H18A H -0.1486 0.4448 0.2313 0.161 Uiso 1 1 calc R U . . .
H18B H -0.1581 0.4400 0.1023 0.161 Uiso 1 1 calc R U . . .
H18C H -0.1977 0.5094 0.1277 0.161 Uiso 1 1 calc R U . . .
C19 C -0.0639(5) 0.5749(6) 0.3289(10) 0.104(2) Uani 1 1 d . U . . .
H19A H -0.1029 0.6159 0.2988 0.156 Uiso 1 1 calc R U . . .
H19B H -0.0131 0.5988 0.3712 0.156 Uiso 1 1 calc R U . . .
H19C H -0.0664 0.5412 0.3865 0.156 Uiso 1 1 calc R U . . .
C20 C 0.1193(3) 0.5442(4) 0.4107(7) 0.0757(17) Uani 1 1 d . U . . .
C21 C 0.0084(3) 0.1437(5) 0.1400(6) 0.0736(16) Uani 1 1 d . U . . .
H21 H -0.0244 0.1217 0.0548 0.088 Uiso 1 1 calc R U . . .
C22 C -0.0300(4) 0.2201(5) 0.1380(8) 0.085(2) Uani 1 1 d . U . . .
H22A H -0.0330 0.2564 0.0771 0.103 Uiso 1 1 calc R U . . .
H22B H 0.0009 0.2452 0.2201 0.103 Uiso 1 1 calc R U . . .
C23 C -0.1124(4) 0.2030(5) 0.1031(7) 0.0795(18) Uani 1 1 d . U . . .
H23A H -0.1359 0.2526 0.1043 0.095 Uiso 1 1 calc R U . . .
H23B H -0.1441 0.1822 0.0181 0.095 Uiso 1 1 calc R U . . .
C24 C -0.1135(3) 0.1434(4) 0.1921(5) 0.0623(13) Uani 1 1 d . U . . .
C25 C -0.0710(3) 0.0673(4) 0.1982(5) 0.0582(13) Uani 1 1 d . U . . .
H25 H -0.1023 0.0458 0.1126 0.070 Uiso 1 1 calc R U . . .
C26 C -0.0697(3) 0.0015(4) 0.2807(6) 0.0639(14) Uani 1 1 d . U . . .
H26A H -0.1214 -0.0220 0.2371 0.077 Uiso 1 1 calc R U . . .
H26B H -0.0587 0.0254 0.3575 0.077 Uiso 1 1 calc R U . . .
C27 C -0.0104(4) -0.0648(4) 0.3158(7) 0.0695(15) Uani 1 1 d . U . . .
H27A H -0.0290 -0.1129 0.3320 0.083 Uiso 1 1 calc R U . . .
H27B H -0.0081 -0.0751 0.2441 0.083 Uiso 1 1 calc R U . . .
C28 C 0.0708(3) -0.0481(3) 0.4278(6) 0.0606(13) Uani 1 1 d . U . . .
C29 C 0.1082(3) 0.0270(3) 0.4523(5) 0.0503(11) Uani 1 1 d . U . . .
C30 C 0.0126(3) 0.0800(4) 0.2280(5) 0.0573(12) Uani 1 1 d . U . . .
H30 H 0.0257 0.0303 0.2045 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1823(3) 0.0374(4) 0.5678(5) 0.0579(13) Uani 1 1 d . U . . .
C32 C 0.2195(4) -0.0239(5) 0.6552(6) 0.0718(16) Uani 1 1 d . U . . .
C33 C 0.1830(4) -0.0976(5) 0.6314(7) 0.0807(17) Uani 1 1 d . U . . .
C34 C 0.1098(4) -0.1071(4) 0.5191(7) 0.0720(15) Uani 1 1 d . U . . .
H34 H 0.0853 -0.1561 0.5038 0.086 Uiso 1 1 calc R U . . .
C35 C 0.2248(6) -0.1616(7) 0.7302(10) 0.114(2) Uani 1 1 d . U . . .
H35 H 0.2510 -0.1307 0.8083 0.137 Uiso 1 1 calc R U . . .
C36 C 0.2920(6) -0.1977(7) 0.7361(12) 0.124(3) Uani 1 1 d . U . . .
H36A H 0.2750 -0.2165 0.6541 0.187 Uiso 1 1 calc R U . . .
H36B H 0.3122 -0.2415 0.7942 0.187 Uiso 1 1 calc R U . . .
H36C H 0.3322 -0.1585 0.7639 0.187 Uiso 1 1 calc R U . . .
C37 C 0.1832(8) -0.2147(8) 0.7480(13) 0.141(4) Uani 1 1 d . U . . .
H37A H 0.1503 -0.2451 0.6726 0.211 Uiso 1 1 calc R U . . .
H37B H 0.1513 -0.1868 0.7681 0.211 Uiso 1 1 calc R U . . .
H37C H 0.2182 -0.2497 0.8160 0.211 Uiso 1 1 calc R U . . .
C38 C -0.1992(3) 0.1234(5) 0.1377(6) 0.0740(16) Uani 1 1 d . U . . .
H38A H -0.2274 0.1716 0.1258 0.111 Uiso 1 1 calc R U . . .
H38B H -0.2015 0.0892 0.1949 0.111 Uiso 1 1 calc R U . . .
H38C H -0.2222 0.0969 0.0583 0.111 Uiso 1 1 calc R U . . .
C39 C -0.0781(3) 0.1833(4) 0.3223(6) 0.0661(15) Uani 1 1 d . U . . .
H39A H -0.1049 0.2323 0.3114 0.099 Uiso 1 1 calc R U . . .
H39B H -0.0236 0.1939 0.3608 0.099 Uiso 1 1 calc R U . . .
H39C H -0.0838 0.1483 0.3752 0.099 Uiso 1 1 calc R U . . .
C40 C 0.0773(3) 0.0940(3) 0.3643(5) 0.0535(11) Uani 1 1 d . U . . .
O8 O 0.1118(3) 0.6078(5) 0.1959(6) 0.120(2) Uani 1 1 d . U . . .
H8 H 0.1213 0.6472 0.2398 0.179 Uiso 1 1 calc R U . . .
O3 O 0.2901(3) -0.0125(4) 0.7653(4) 0.0920(15) Uani 1 1 d . U . . .
H3M H 0.3072 0.0313 0.7646 0.138 Uiso 1 1 calc R U . . .
O1 O 0.2221(2) 0.1069(3) 0.6015(4) 0.0715(11) Uani 1 1 d . U . . .
H1 H 0.1932 0.1424 0.5544 0.107 Uiso 1 1 calc R U . . .
O2 O 0.1089(2) 0.1611(2) 0.3976(4) 0.0640(10) Uani 1 1 d . U . . .
O5 O 0.3538(3) 0.5120(3) 0.8345(5) 0.0859(14) Uani 1 1 d . U . . .
H3 H 0.3517 0.5604 0.8249 0.129 Uiso 1 1 calc R U . . .
O4 O 0.0847(3) 0.1569(3) 0.1649(5) 0.0816(13) Uani 1 1 d . U . . .
O6 O 0.2503(2) 0.6037(3) 0.6416(5) 0.0848(14) Uani 1 1 d . U . . .
H5A H 0.2187 0.6262 0.5749 0.127 Uiso 1 1 calc R U . . .
O7 O 0.1266(2) 0.6177(3) 0.4249(5) 0.0888(15) Uani 1 1 d . 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
C1 O8 1.454(8) . ?
C1 C2 1.526(14) . ?
C1 C10 1.529(9) . ?
C1 H1A 0.9800 . ?
C2 C3 1.530(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.548(10) . ?
C3 H3D 0.9700 . ?
C3 H3E 0.9700 . ?
C4 C19 1.511(15) . ?
C4 C18 1.534(10) . ?
C4 C5 1.571(12) . ?
C5 C6 1.522(9) . ?
C5 C10 1.576(8) . ?
C5 H5 0.9800 . ?
C6 C7 1.522(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.514(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C14 1.383(8) . ?
C8 C9 1.423(9) . ?
C9 C11 1.405(9) . ?
C9 C20 1.479(8) . ?
C10 C20 1.494(11) . ?
C10 H10 0.9800 . ?
C11 O6 1.363(8) . ?
C11 C12 1.385(8) . ?
C12 O5 1.378(8) . ?
C12 C13 1.397(11) . ?
C13 C14 1.400(10) . ?
C13 C15 1.494(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(13) . ?
C15 C17 1.510(12) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O7 1.245(9) . ?
C21 O4 1.447(7) . ?
C21 C22 1.505(11) . ?
C21 C30 1.528(8) . ?
C21 H21 0.9800 . ?
C22 C23 1.532(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.536(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.532(9) . ?
C24 C38 1.535(8) . ?
C24 C39 1.554(9) . ?
C25 C26 1.526(8) . ?
C25 C30 1.568(7) . ?
C25 H25 0.9800 . ?
C26 C27 1.528(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.497(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C34 1.394(9) . ?
C28 C29 1.422(8) . ?
C29 C31 1.419(7) . ?
C29 C40 1.464(8) . ?
C30 C40 1.507(7) . ?
C30 H30 0.9800 . ?
C31 O1 1.353(7) . ?
C31 C32 1.394(9) . ?
C32 O3 1.356(8) . ?
C32 C33 1.392(11) . ?
C33 C34 1.392(11) . ?
C33 C35 1.509(11) . ?
C34 H34 0.9300 . ?
C35 C37 1.352(16) . ?
C35 C36 1.486(12) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 O2 1.251(7) . ?
O8 H8 0.8200 . ?
O3 H3M 0.8200 . ?
O1 H1 0.8200 . ?
O5 H3 0.8200 . ?
O6 H5A 0.8200 . ?

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
O8 C1 C2 110.9(8) . . ?
O8 C1 C10 111.2(5) . . ?
C2 C1 C10 113.5(7) . . ?
O8 C1 H1A 107.0 . . ?
C2 C1 H1A 107.0 . . ?
C10 C1 H1A 107.0 . . ?
C1 C2 C3 109.3(9) . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C2 C3 C4 113.4(6) . . ?
C2 C3 H3D 108.9 . . ?
C4 C3 H3D 108.9 . . ?
C2 C3 H3E 108.9 . . ?
C4 C3 H3E 108.9 . . ?
H3D C3 H3E 107.7 . . ?
C19 C4 C18 110.4(8) . . ?
C19 C4 C3 109.0(9) . . ?
C18 C4 C3 107.6(7) . . ?
C19 C4 C5 114.2(6) . . ?
C18 C4 C5 107.0(8) . . ?
C3 C4 C5 108.4(7) . . ?
C6 C5 C4 113.6(6) . . ?
C6 C5 C10 110.6(5) . . ?
C4 C5 C10 114.3(6) . . ?
C6 C5 H5 105.9 . . ?
C4 C5 H5 105.9 . . ?
C10 C5 H5 105.9 . . ?
C5 C6 C7 114.7(5) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 114.4(6) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C14 C8 C9 118.2(6) . . ?
C14 C8 C7 117.4(6) . . ?
C9 C8 C7 124.4(5) . . ?
C11 C9 C8 118.0(5) . . ?
C11 C9 C20 118.4(6) . . ?
C8 C9 C20 123.5(6) . . ?
C20 C10 C1 115.0(7) . . ?
C20 C10 C5 116.8(6) . . ?
C1 C10 C5 109.2(5) . . ?
C20 C10 H10 104.8 . . ?
C1 C10 H10 104.8 . . ?
C5 C10 H10 104.8 . . ?
O6 C11 C12 115.7(6) . . ?
O6 C11 C9 122.2(5) . . ?
C12 C11 C9 122.0(6) . . ?
O5 C12 C11 120.0(6) . . ?
O5 C12 C13 119.1(6) . . ?
C11 C12 C13 120.8(6) . . ?
C12 C13 C14 116.7(6) . . ?
C12 C13 C15 122.2(7) . . ?
C14 C13 C15 121.1(7) . . ?
C8 C14 C13 124.3(6) . . ?
C8 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
C16 C15 C13 115.6(8) . . ?
C16 C15 C17 124.3(8) . . ?
C13 C15 C17 112.6(6) . . ?
C16 C15 H15 99.2 . . ?
C13 C15 H15 99.2 . . ?
C17 C15 H15 99.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 . . ?
O7 C20 C9 119.7(7) . . ?
O7 C20 C10 119.5(6) . . ?
C9 C20 C10 120.6(7) . . ?
O4 C21 C22 112.2(6) . . ?
O4 C21 C30 110.6(5) . . ?
C22 C21 C30 114.5(5) . . ?
O4 C21 H21 106.3 . . ?
C22 C21 H21 106.3 . . ?
C30 C21 H21 106.3 . . ?
C21 C22 C23 109.9(6) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 113.2(5) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 109.1(5) . . ?
C25 C24 C38 109.1(5) . . ?
C23 C24 C38 108.0(5) . . ?
C25 C24 C39 113.6(5) . . ?
C23 C24 C39 109.3(6) . . ?
C38 C24 C39 107.6(5) . . ?
C26 C25 C24 114.8(4) . . ?
C26 C25 C30 110.6(5) . . ?
C24 C25 C30 115.3(5) . . ?
C26 C25 H25 105.0 . . ?
C24 C25 H25 105.0 . . ?
C30 C25 H25 105.0 . . ?
C25 C26 C27 115.2(5) . . ?
C25 C26 H26A 108.5 . . ?
C27 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
C27 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C28 C27 C26 115.2(5) . . ?
C28 C27 H27A 108.5 . . ?
C26 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C26 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C34 C28 C29 117.5(6) . . ?
C34 C28 C27 118.6(6) . . ?
C29 C28 C27 123.7(5) . . ?
C31 C29 C28 118.2(5) . . ?
C31 C29 C40 117.2(5) . . ?
C28 C29 C40 124.5(5) . . ?
C40 C30 C21 113.3(5) . . ?
C40 C30 C25 115.8(4) . . ?
C21 C30 C25 109.1(4) . . ?
C40 C30 H30 105.9 . . ?
C21 C30 H30 105.9 . . ?
C25 C30 H30 105.9 . . ?
O1 C31 C32 114.9(5) . . ?
O1 C31 C29 122.9(5) . . ?
C32 C31 C29 122.1(6) . . ?
O3 C32 C33 119.1(6) . . ?
O3 C32 C31 121.1(7) . . ?
C33 C32 C31 119.8(6) . . ?
C32 C33 C34 117.9(6) . . ?
C32 C33 C35 117.9(8) . . ?
C34 C33 C35 124.2(8) . . ?
C28 C34 C33 124.5(7) . . ?
C28 C34 H34 117.7 . . ?
C33 C34 H34 117.7 . . ?
C37 C35 C36 113.5(10) . . ?
C37 C35 C33 119.8(9) . . ?
C36 C35 C33 114.0(8) . . ?
C37 C35 H35 102.0 . . ?
C36 C35 H35 102.0 . . ?
C33 C35 H35 102.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C24 C38 H38A 109.5 . . ?
C24 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C24 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C24 C39 H39A 109.5 . . ?
C24 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C24 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 C40 C29 120.9(5) . . ?
O2 C40 C30 119.2(5) . . ?
C29 C40 C30 119.6(5) . . ?
C1 O8 H8 109.5 . . ?
C32 O3 H3M 109.5 . . ?
C31 O1 H1 109.5 . . ?
C12 O5 H3 109.5 . . ?
C11 O6 H5A 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
O8 C1 C2 C3 175.4(8) . . . . ?
C10 C1 C2 C3 -58.6(11) . . . . ?
C1 C2 C3 C4 58.7(13) . . . . ?
C2 C3 C4 C19 70.0(11) . . . . ?
C2 C3 C4 C18 -170.3(11) . . . . ?
C2 C3 C4 C5 -54.9(13) . . . . ?
C19 C4 C5 C6 57.8(9) . . . . ?
C18 C4 C5 C6 -64.6(10) . . . . ?
C3 C4 C5 C6 179.6(7) . . . . ?
C19 C4 C5 C10 -70.3(8) . . . . ?
C18 C4 C5 C10 167.2(7) . . . . ?
C3 C4 C5 C10 51.4(10) . . . . ?
C4 C5 C6 C7 -167.1(7) . . . . ?
C10 C5 C6 C7 -37.1(10) . . . . ?
C5 C6 C7 C8 86.3(7) . . . . ?
C6 C7 C8 C14 138.1(5) . . . . ?
C6 C7 C8 C9 -38.9(8) . . . . ?
C14 C8 C9 C11 -2.7(8) . . . . ?
C7 C8 C9 C11 174.3(5) . . . . ?
C14 C8 C9 C20 173.1(5) . . . . ?
C7 C8 C9 C20 -10.0(9) . . . . ?
O8 C1 C10 C20 47.0(11) . . . . ?
C2 C1 C10 C20 -78.8(8) . . . . ?
O8 C1 C10 C5 -179.4(9) . . . . ?
C2 C1 C10 C5 54.8(11) . . . . ?
C6 C5 C10 C20 -48.7(10) . . . . ?
C4 C5 C10 C20 81.0(8) . . . . ?
C6 C5 C10 C1 178.7(8) . . . . ?
C4 C5 C10 C1 -51.7(10) . . . . ?
C8 C9 C11 O6 -178.4(6) . . . . ?
C20 C9 C11 O6 5.6(9) . . . . ?
C8 C9 C11 C12 4.0(9) . . . . ?
C20 C9 C11 C12 -172.0(6) . . . . ?
O6 C11 C12 O5 2.1(9) . . . . ?
C9 C11 C12 O5 179.8(6) . . . . ?
O6 C11 C12 C13 179.6(6) . . . . ?
C9 C11 C12 C13 -2.7(10) . . . . ?
O5 C12 C13 C14 177.5(6) . . . . ?
C11 C12 C13 C14 -0.1(9) . . . . ?
O5 C12 C13 C15 -3.8(10) . . . . ?
C11 C12 C13 C15 178.6(6) . . . . ?
C9 C8 C14 C13 0.1(9) . . . . ?
C7 C8 C14 C13 -177.1(6) . . . . ?
C12 C13 C14 C8 1.4(9) . . . . ?
C15 C13 C14 C8 -177.3(6) . . . . ?
C12 C13 C15 C16 -75.2(11) . . . . ?
C14 C13 C15 C16 103.3(11) . . . . ?
C12 C13 C15 C17 75.9(10) . . . . ?
C14 C13 C15 C17 -105.6(9) . . . . ?
C11 C9 C20 O7 -13.9(9) . . . . ?
C8 C9 C20 O7 170.3(6) . . . . ?
C11 C9 C20 C10 160.3(5) . . . . ?
C8 C9 C20 C10 -15.4(9) . . . . ?
C1 C10 C20 O7 18.4(9) . . . . ?
C5 C10 C20 O7 -111.5(7) . . . . ?
C1 C10 C20 C9 -155.9(6) . . . . ?
C5 C10 C20 C9 74.2(8) . . . . ?
O4 C21 C22 C23 176.5(5) . . . . ?
C30 C21 C22 C23 -56.4(8) . . . . ?
C21 C22 C23 C24 57.2(9) . . . . ?
C22 C23 C24 C25 -54.4(8) . . . . ?
C22 C23 C24 C38 -172.9(7) . . . . ?
C22 C23 C24 C39 70.4(8) . . . . ?
C23 C24 C25 C26 -178.3(5) . . . . ?
C38 C24 C25 C26 -60.5(6) . . . . ?
C39 C24 C25 C26 59.5(6) . . . . ?
C23 C24 C25 C30 51.4(6) . . . . ?
C38 C24 C25 C30 169.1(5) . . . . ?
C39 C24 C25 C30 -70.9(6) . . . . ?
C24 C25 C26 C27 -164.5(5) . . . . ?
C30 C25 C26 C27 -31.8(7) . . . . ?
C25 C26 C27 C28 84.4(7) . . . . ?
C26 C27 C28 C34 133.7(6) . . . . ?
C26 C27 C28 C29 -40.7(8) . . . . ?
C34 C28 C29 C31 -0.5(7) . . . . ?
C27 C28 C29 C31 174.0(5) . . . . ?
C34 C28 C29 C40 176.9(5) . . . . ?
C27 C28 C29 C40 -8.6(8) . . . . ?
O4 C21 C30 C40 49.4(8) . . . . ?
C22 C21 C30 C40 -78.6(7) . . . . ?
O4 C21 C30 C25 -180.0(5) . . . . ?
C22 C21 C30 C25 52.1(7) . . . . ?
C26 C25 C30 C40 -53.1(7) . . . . ?
C24 C25 C30 C40 79.3(6) . . . . ?
C26 C25 C30 C21 177.6(5) . . . . ?
C24 C25 C30 C21 -50.0(7) . . . . ?
C28 C29 C31 O1 -178.6(5) . . . . ?
C40 C29 C31 O1 3.8(7) . . . . ?
C28 C29 C31 C32 1.5(7) . . . . ?
C40 C29 C31 C32 -176.1(5) . . . . ?
O1 C31 C32 O3 0.4(8) . . . . ?
C29 C31 C32 O3 -179.7(5) . . . . ?
O1 C31 C32 C33 178.7(5) . . . . ?
C29 C31 C32 C33 -1.4(8) . . . . ?
O3 C32 C33 C34 178.5(5) . . . . ?
C31 C32 C33 C34 0.3(9) . . . . ?
O3 C32 C33 C35 -0.4(9) . . . . ?
C31 C32 C33 C35 -178.7(6) . . . . ?
C29 C28 C34 C33 -0.7(9) . . . . ?
C27 C28 C34 C33 -175.5(6) . . . . ?
C32 C33 C34 C28 0.8(9) . . . . ?
C35 C33 C34 C28 179.7(7) . . . . ?
C32 C33 C35 C37 146.3(11) . . . . ?
C34 C33 C35 C37 -32.5(15) . . . . ?
C32 C33 C35 C36 -74.4(12) . . . . ?
C34 C33 C35 C36 106.7(11) . . . . ?
C31 C29 C40 O2 -10.8(7) . . . . ?
C28 C29 C40 O2 171.8(5) . . . . ?
C31 C29 C40 C30 162.0(5) . . . . ?
C28 C29 C40 C30 -15.5(7) . . . . ?
C21 C30 C40 O2 15.8(7) . . . . ?
C25 C30 C40 O2 -111.4(6) . . . . ?
C21 C30 C40 C29 -157.1(5) . . . . ?
C25 C30 C40 C29 75.7(7) . . . . ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_ak1-82-12
_database_code_depnum_ccdc_archive 'CCDC 2008156'
loop_
_audit_author_name
_audit_author_address
'Guangmin Yao'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_audit_creation_date             2017-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H26 O3'
_chemical_formula_sum            'C20 H26 O3'
_chemical_formula_weight         314.41
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.58780(10)
_cell_length_b                   21.5262(3)
_cell_length_c                   10.3782(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.478(2)
_cell_angle_gamma                90
_cell_volume                     1676.62(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11160
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5070
_cell_measurement_theta_min      4.2970
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12848
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.692
_diffrn_reflns_theta_min         4.307
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -11.00   1.00    1.00    --  -40.46 -57.00-150.00  103
  2  ω    -67.00  36.00   1.00    1.00    --  -40.46  37.00   0.00  103
  3  ω    -96.00  -2.00   1.00    1.00    --  -40.46 125.00  90.00   94
  4  ω     23.00  98.00   1.00    1.00    --   40.46-125.00  60.00   75
  5  ω     14.00 117.00   1.00    1.00    --   40.46  37.00  90.00  103
  6  ω      1.00  82.00   1.00    1.00    --   40.46 -99.00  90.00   81
  7  ω     74.00 178.00   1.00    1.00    --  107.48  77.00 -60.00  104
  8  ω     46.00 178.00   1.00    1.00    --  107.48  15.00-180.00  132
  9  ω     33.00 135.00   1.00    1.00    --  107.48 -45.00 -60.00  102
 10  ω     23.00 109.00   1.00    1.00    --  107.48 -94.00 120.00   86
 11  ω     30.00 138.00   1.00    1.00    --  107.48 -30.00 120.00  108
 12  ω    100.00 178.00   1.00    1.00    --  107.48 111.00  30.00   78
 13  ω    100.00 178.00   1.00    1.00    --  107.48 111.00-150.00   78
 14  ω     23.00 109.00   1.00    1.00    --  107.48 -94.00 -30.00   86
 15  ω     80.00  95.00   1.00    1.00    --  107.48  45.00  60.00   15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0323525000
_diffrn_orient_matrix_UB_12      -0.0212713000
_diffrn_orient_matrix_UB_13      -0.1362604000
_diffrn_orient_matrix_UB_21      -0.0805676000
_diffrn_orient_matrix_UB_22      0.0612672000
_diffrn_orient_matrix_UB_23      -0.0585466000
_diffrn_orient_matrix_UB_31      0.1860783000
_diffrn_orient_matrix_UB_32      0.0302553000
_diffrn_orient_matrix_UB_33      0.0227580000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.896
_reflns_number_gt                6308
_reflns_number_total             6367
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 2822 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6367
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+0.1727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0898
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C00O, C00Y, C01A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C00O \\sim C00Y \\sim C01A: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C5(H5), C00K(H00K), C15(H15), C00Y(H00Y)
4.b Secondary CH2 refined with riding coordinates:
 C00P(H00C,H00D), C6(H6A,H6B), C3(H3A,H3B), C2(H2A,H2B), C011(H01A,H01B),
 C014(H01C,H01D)
4.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C14(H14), C1(H1), C013(H013)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C015(H01E,H01F,H01G), C016(H01H,
 H01I,H01J), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C019(H01K,H01L,H01M)
4.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O003(H003), O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.30913(19) 0.56841(7) 0.24921(15) 0.0230(3) Uani 1 1 d . . . . .
H2 H 0.261766 0.535504 0.223837 0.035 Uiso 1 1 calc GR . . . .
O002 O 0.5150(2) 0.50223(7) 0.50666(15) 0.0253(3) Uani 1 1 d . . . . .
O003 O -0.25031(19) 0.41366(7) 0.45654(16) 0.0253(3) Uani 1 1 d . . . . .
H003 H -0.285696 0.446901 0.481607 0.038 Uiso 1 1 calc GR . . . .
O1 O 1.0449(2) 0.48528(7) 0.16422(15) 0.0259(3) Uani 1 1 d . . . . .
O005 O -0.1136(2) 0.31120(8) 0.38870(17) 0.0283(3) Uani 1 1 d . . . . .
O3 O 0.4648(2) 0.67490(7) 0.28572(17) 0.0293(4) Uani 1 1 d . . . . .
H3 H 0.364018 0.662679 0.291702 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.4812(3) 0.43085(9) 0.02904(19) 0.0190(4) Uani 1 1 d . . . . .
C008 C -0.0007(3) 0.35999(10) 0.4212(2) 0.0212(4) Uani 1 1 d . . . . .
C11 C 0.4838(3) 0.56810(10) 0.22867(19) 0.0195(4) Uani 1 1 d . . . . .
C00A C 0.3580(3) 0.51015(10) 0.52146(19) 0.0191(4) Uani 1 1 d . . . . .
C00B C 0.2534(3) 0.60939(10) 0.8109(2) 0.0221(4) Uani 1 1 d . . . . .
C9 C 0.5780(3) 0.51701(9) 0.19245(19) 0.0189(4) Uani 1 1 d . . . . .
C00D C 0.0148(3) 0.55194(9) 0.65849(19) 0.0195(4) Uani 1 1 d . . . . .
C8 C 0.7605(3) 0.52621(9) 0.18326(19) 0.0187(4) Uani 1 1 d . . . . .
C20 C 0.4848(3) 0.45500(10) 0.1670(2) 0.0202(4) Uani 1 1 d . . . . .
C12 C 0.5644(3) 0.62651(10) 0.2512(2) 0.0209(4) Uani 1 1 d . . . . .
C5 C 0.6595(3) 0.42452(9) -0.02011(19) 0.0185(4) Uani 1 1 d . . . . .
H5 H 0.681585 0.464250 -0.060985 0.022 Uiso 1 1 calc R . . . .
C00I C 0.2886(3) 0.40334(10) 0.44726(19) 0.0201(4) Uani 1 1 d . . . . .
H00I H 0.410030 0.399532 0.444424 0.024 Uiso 1 1 calc R . . . .
C00J C -0.0427(3) 0.52907(10) 0.5207(2) 0.0210(4) Uani 1 1 d . . . . .
C00K C 0.2135(3) 0.55935(9) 0.70310(19) 0.0189(4) Uani 1 1 d . . . . .
H00K H 0.256194 0.519698 0.742360 0.023 Uiso 1 1 calc R . . . .
C7 C 0.8834(3) 0.47646(9) 0.15103(19) 0.0194(4) Uani 1 1 d . . . . .
C13 C 0.7419(3) 0.63641(10) 0.23678(19) 0.0203(4) Uani 1 1 d . . . . .
C00N C -0.0694(3) 0.41631(10) 0.45832(19) 0.0203(4) Uani 1 1 d . . . . .
C00O C 0.1803(3) 0.35251(10) 0.4138(2) 0.0214(4) Uani 1 1 d . U . . .
C00P C 0.3135(3) 0.57008(9) 0.58543(19) 0.0200(4) Uani 1 1 d . . . . .
H00C H 0.240442 0.595641 0.521586 0.024 Uiso 1 1 calc R . . . .
H00D H 0.422937 0.592584 0.614464 0.024 Uiso 1 1 calc R . . . .
C14 C 0.8364(3) 0.58534(9) 0.20439(19) 0.0197(4) Uani 1 1 d . . . . .
H14 H 0.955958 0.590432 0.196211 0.024 Uiso 1 1 calc R . . . .
C6 C 0.8133(3) 0.41531(9) 0.0936(2) 0.0206(4) Uani 1 1 d . . . . .
H6A H 0.771261 0.390504 0.160906 0.025 Uiso 1 1 calc R . . . .
H6B H 0.909309 0.392767 0.062383 0.025 Uiso 1 1 calc R . . . .
C3 C 0.4914(3) 0.38817(11) -0.2291(2) 0.0262(5) Uani 1 1 d . . . . .
H3A H 0.504305 0.429324 -0.264679 0.031 Uiso 1 1 calc R . . . .
H3B H 0.488001 0.358612 -0.300015 0.031 Uiso 1 1 calc R . . . .
C2 C 0.3159(3) 0.38507(11) -0.1754(2) 0.0250(4) Uani 1 1 d . . . . .
H2A H 0.224707 0.406344 -0.234622 0.030 Uiso 1 1 calc R . . . .
H2B H 0.280223 0.341973 -0.170329 0.030 Uiso 1 1 calc R . . . .
C1 C 0.3288(3) 0.41415(10) -0.0423(2) 0.0225(4) Uani 1 1 d . . . . .
H1 H 0.223768 0.420802 -0.008079 0.027 Uiso 1 1 calc R . . . .
C00V C 0.2235(3) 0.46044(10) 0.48532(18) 0.0188(4) Uani 1 1 d . . . . .
C15 C 0.8277(3) 0.70020(10) 0.2545(2) 0.0258(5) Uani 1 1 d . . . . .
H15 H 0.738509 0.729513 0.277378 0.031 Uiso 1 1 calc R . . . .
C00X C 0.0392(3) 0.46799(10) 0.48997(19) 0.0187(4) Uani 1 1 d . . . . .
C00Y C 0.2467(3) 0.29089(10) 0.3676(2) 0.0249(4) Uani 1 1 d . U . . .
H00Y H 0.173752 0.258159 0.398820 0.030 Uiso 1 1 calc R . . . .
C18 C 0.8210(3) 0.37962(12) -0.1954(2) 0.0304(5) Uani 1 1 d . . . . .
H18A H 0.831043 0.421327 -0.226319 0.046 Uiso 1 1 calc GR . . . .
H18B H 0.810734 0.351350 -0.267684 0.046 Uiso 1 1 calc GR . . . .
H18C H 0.925131 0.369511 -0.134709 0.046 Uiso 1 1 calc GR . . . .
C4 C 0.6549(3) 0.37432(10) -0.1275(2) 0.0221(4) Uani 1 1 d . . . . .
C011 C 0.1390(3) 0.59274(11) 0.9168(2) 0.0278(5) Uani 1 1 d . . . . .
H01A H 0.171507 0.551504 0.949743 0.033 Uiso 1 1 calc R . . . .
H01B H 0.165368 0.621732 0.988561 0.033 Uiso 1 1 calc R . . . .
C19 C 0.6437(3) 0.30877(10) -0.0709(2) 0.0286(5) Uani 1 1 d . . . . .
H19A H 0.751686 0.299783 -0.013260 0.043 Uiso 1 1 calc GR . . . .
H19B H 0.628082 0.278981 -0.140453 0.043 Uiso 1 1 calc GR . . . .
H19C H 0.544386 0.306564 -0.023455 0.043 Uiso 1 1 calc GR . . . .
C013 C -0.1061(3) 0.56722(11) 0.7340(2) 0.0257(4) Uani 1 1 d . . . . .
H013 H -0.225603 0.560738 0.701706 0.031 Uiso 1 1 calc R . . . .
C014 C -0.0611(3) 0.59420(12) 0.8678(2) 0.0297(5) Uani 1 1 d . . . . .
H01C H -0.123019 0.571017 0.927542 0.036 Uiso 1 1 calc R . . . .
H01D H -0.102552 0.636842 0.866738 0.036 Uiso 1 1 calc R . . . .
C015 C 0.2072(3) 0.67461(10) 0.7574(2) 0.0286(5) Uani 1 1 d . . . . .
H01E H 0.284003 0.685222 0.695065 0.043 Uiso 1 1 calc GR . . . .
H01F H 0.223157 0.704055 0.827631 0.043 Uiso 1 1 calc GR . . . .
H01G H 0.085439 0.675443 0.715948 0.043 Uiso 1 1 calc GR . . . .
C016 C 0.4490(3) 0.60701(12) 0.8727(2) 0.0327(5) Uani 1 1 d . . . . .
H01H H 0.478704 0.565580 0.902506 0.049 Uiso 1 1 calc GR . . . .
H01I H 0.468330 0.635206 0.945038 0.049 Uiso 1 1 calc GR . . . .
H01J H 0.522983 0.618764 0.809181 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.8867(4) 0.72197(12) 0.1279(3) 0.0425(7) Uani 1 1 d . . . . .
H17A H 0.974032 0.693718 0.103588 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.937622 0.762762 0.139857 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.785628 0.723157 0.060320 0.064 Uiso 1 1 calc GR . . . .
C16 C 0.9850(4) 0.69974(13) 0.3652(3) 0.0462(7) Uani 1 1 d . . . . .
H16A H 0.944319 0.687428 0.444674 0.069 Uiso 1 1 calc GR . . . .
H16B H 1.035881 0.740589 0.375328 0.069 Uiso 1 1 calc GR . . . .
H16C H 1.073467 0.670903 0.344926 0.069 Uiso 1 1 calc GR . . . .
C019 C 0.2146(6) 0.28820(15) 0.2188(3) 0.0604(10) Uani 1 1 d . . . . .
H01K H 0.092868 0.298843 0.187701 0.091 Uiso 1 1 calc GR . . . .
H01L H 0.238407 0.246963 0.190692 0.091 Uiso 1 1 calc GR . . . .
H01M H 0.292226 0.317100 0.184689 0.091 Uiso 1 1 calc GR . . . .
C01A C 0.4371(5) 0.27729(17) 0.4225(5) 0.0654(12) Uani 1 1 d . U . . .
H20A H 0.543(3) 0.4250(12) 0.225(2) 0.015(6) Uiso 1 1 d . . . . .
H20B H 0.365(4) 0.4571(12) 0.184(3) 0.025(6) Uiso 1 1 d . . . . .
H00A H -0.007(4) 0.5607(13) 0.456(3) 0.029(7) Uiso 1 1 d . . . . .
H00B H -0.179(4) 0.5265(13) 0.505(3) 0.032(7) Uiso 1 1 d . . . . .
H01N H 0.475(5) 0.236(2) 0.393(4) 0.067(11) Uiso 1 1 d . . . . .
H01O H 0.473(7) 0.281(3) 0.513(5) 0.092(16) Uiso 1 1 d . . . . .
H01P H 0.533(9) 0.313(3) 0.413(6) 0.14(2) Uiso 1 1 d . . . . .
H005 H -0.215(5) 0.3256(16) 0.398(3) 0.043(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 H2 0.8200 . ?
O2 C11 1.373(2) . ?
O002 C00A 1.235(3) . ?
O003 H003 0.8200 . ?
O003 C00N 1.372(2) . ?
O1 C7 1.227(3) . ?
O005 C008 1.366(3) . ?
O005 H005 0.85(4) . ?
O3 H3 0.8200 . ?
O3 C12 1.365(2) . ?
C10 C20 1.520(3) . ?
C10 C5 1.521(3) . ?
C10 C1 1.328(3) . ?
C008 C00N 1.396(3) . ?
C008 C00O 1.396(3) . ?
C11 C9 1.393(3) . ?
C11 C12 1.403(3) . ?
C00A C00P 1.512(3) . ?
C00A C00V 1.488(3) . ?
C00B C00K 1.551(3) . ?
C00B C011 1.539(3) . ?
C00B C015 1.531(3) . ?
C00B C016 1.529(3) . ?
C9 C8 1.416(3) . ?
C9 C20 1.515(3) . ?
C00D C00J 1.515(3) . ?
C00D C00K 1.519(3) . ?
C00D C013 1.333(3) . ?
C8 C7 1.490(3) . ?
C8 C14 1.401(3) . ?
C20 H20A 0.95(3) . ?
C20 H20B 0.95(3) . ?
C12 C13 1.394(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.545(3) . ?
C5 C4 1.549(3) . ?
C00I H00I 0.9300 . ?
C00I C00O 1.382(3) . ?
C00I C00V 1.403(3) . ?
C00J C00X 1.508(3) . ?
C00J H00A 1.02(3) . ?
C00J H00B 1.03(3) . ?
C00K H00K 0.9800 . ?
C00K C00P 1.547(3) . ?
C7 C6 1.509(3) . ?
C13 C14 1.381(3) . ?
C13 C15 1.519(3) . ?
C00N C00X 1.394(3) . ?
C00O C00Y 1.521(3) . ?
C00P H00C 0.9700 . ?
C00P H00D 0.9700 . ?
C14 H14 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.520(3) . ?
C3 C4 1.534(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.507(3) . ?
C1 H1 0.9300 . ?
C00V C00X 1.416(3) . ?
C15 H15 0.9800 . ?
C15 C17 1.523(3) . ?
C15 C16 1.529(4) . ?
C00Y H00Y 0.9800 . ?
C00Y C019 1.528(4) . ?
C00Y C01A 1.502(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C4 1.537(3) . ?
C4 C19 1.536(3) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C011 C014 1.529(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C013 H013 0.9300 . ?
C013 C014 1.497(3) . ?
C014 H01C 0.9700 . ?
C014 H01D 0.9700 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C015 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C016 H01J 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C019 H01K 0.9600 . ?
C019 H01L 0.9600 . ?
C019 H01M 0.9600 . ?
C01A H01N 1.00(4) . ?
C01A H01O 0.94(5) . ?
C01A H01P 1.07(7) . ?

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
C11 O2 H2 109.5 . . ?
C00N O003 H003 109.5 . . ?
C008 O005 H005 104(2) . . ?
C12 O3 H3 109.5 . . ?
C20 C10 C5 116.96(17) . . ?
C1 C10 C20 120.74(18) . . ?
C1 C10 C5 122.26(18) . . ?
O005 C008 C00N 119.34(19) . . ?
O005 C008 C00O 118.95(19) . . ?
C00O C008 C00N 121.70(19) . . ?
O2 C11 C9 126.22(18) . . ?
O2 C11 C12 112.12(17) . . ?
C9 C11 C12 121.65(18) . . ?
O002 C00A C00P 117.02(18) . . ?
O002 C00A C00V 120.50(18) . . ?
C00V C00A C00P 122.35(17) . . ?
C011 C00B C00K 106.41(17) . . ?
C015 C00B C00K 111.43(17) . . ?
C015 C00B C011 110.45(18) . . ?
C016 C00B C00K 110.69(17) . . ?
C016 C00B C011 107.94(19) . . ?
C016 C00B C015 109.81(19) . . ?
C11 C9 C8 116.96(18) . . ?
C11 C9 C20 119.86(18) . . ?
C8 C9 C20 123.18(18) . . ?
C00J C00D C00K 117.17(16) . . ?
C013 C00D C00J 120.55(19) . . ?
C013 C00D C00K 122.22(19) . . ?
C9 C8 C7 124.42(18) . . ?
C14 C8 C9 120.01(18) . . ?
C14 C8 C7 115.57(17) . . ?
C10 C20 H20A 108.1(15) . . ?
C10 C20 H20B 107.8(16) . . ?
C9 C20 C10 114.12(17) . . ?
C9 C20 H20A 109.2(15) . . ?
C9 C20 H20B 111.1(16) . . ?
H20A C20 H20B 106(2) . . ?
O3 C12 C11 118.92(18) . . ?
O3 C12 C13 119.50(18) . . ?
C13 C12 C11 121.56(18) . . ?
C10 C5 H5 106.5 . . ?
C10 C5 C6 111.37(16) . . ?
C10 C5 C4 112.14(17) . . ?
C6 C5 H5 106.5 . . ?
C6 C5 C4 113.22(17) . . ?
C4 C5 H5 106.5 . . ?
C00O C00I H00I 118.5 . . ?
C00O C00I C00V 122.94(19) . . ?
C00V C00I H00I 118.5 . . ?
C00D C00J H00A 109.6(16) . . ?
C00D C00J H00B 107.8(16) . . ?
C00X C00J C00D 114.36(17) . . ?
C00X C00J H00A 106.7(16) . . ?
C00X C00J H00B 111.0(16) . . ?
H00A C00J H00B 107(2) . . ?
C00B C00K H00K 106.7 . . ?
C00D C00K C00B 111.85(16) . . ?
C00D C00K H00K 106.7 . . ?
C00D C00K C00P 110.82(17) . . ?
C00P C00K C00B 113.55(16) . . ?
C00P C00K H00K 106.7 . . ?
O1 C7 C8 120.76(18) . . ?
O1 C7 C6 117.84(18) . . ?
C8 C7 C6 121.30(18) . . ?
C12 C13 C15 121.93(18) . . ?
C14 C13 C12 116.69(18) . . ?
C14 C13 C15 121.37(19) . . ?
O003 C00N C008 111.94(18) . . ?
O003 C00N C00X 126.29(19) . . ?
C00X C00N C008 121.76(18) . . ?
C008 C00O C00Y 119.49(19) . . ?
C00I C00O C008 116.63(18) . . ?
C00I C00O C00Y 123.86(19) . . ?
C00A C00P C00K 112.74(16) . . ?
C00A C00P H00C 109.0 . . ?
C00A C00P H00D 109.0 . . ?
C00K C00P H00C 109.0 . . ?
C00K C00P H00D 109.0 . . ?
H00C C00P H00D 107.8 . . ?
C8 C14 H14 118.5 . . ?
C13 C14 C8 123.05(19) . . ?
C13 C14 H14 118.5 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 C5 111.87(17) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
H3A C3 H3B 107.7 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.73(18) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 C3 112.11(18) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C10 C1 C2 123.86(19) . . ?
C10 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C00I C00V C00A 116.38(18) . . ?
C00I C00V C00X 120.03(18) . . ?
C00X C00V C00A 123.58(18) . . ?
C13 C15 H15 108.2 . . ?
C13 C15 C17 110.43(19) . . ?
C13 C15 C16 111.0(2) . . ?
C17 C15 H15 108.2 . . ?
C17 C15 C16 110.7(2) . . ?
C16 C15 H15 108.2 . . ?
C00N C00X C00J 119.86(18) . . ?
C00N C00X C00V 116.92(18) . . ?
C00V C00X C00J 123.15(18) . . ?
C00O C00Y H00Y 107.0 . . ?
C00O C00Y C019 109.9(2) . . ?
C019 C00Y H00Y 107.0 . . ?
C01A C00Y C00O 113.3(2) . . ?
C01A C00Y H00Y 107.0 . . ?
C01A C00Y C019 112.2(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
C3 C4 C5 106.82(17) . . ?
C3 C4 C18 107.75(18) . . ?
C3 C4 C19 110.93(18) . . ?
C18 C4 C5 110.18(18) . . ?
C19 C4 C5 111.24(17) . . ?
C19 C4 C18 109.82(18) . . ?
C00B C011 H01A 108.9 . . ?
C00B C011 H01B 108.9 . . ?
H01A C011 H01B 107.7 . . ?
C014 C011 C00B 113.24(18) . . ?
C014 C011 H01A 108.9 . . ?
C014 C011 H01B 108.9 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C00D C013 H013 118.0 . . ?
C00D C013 C014 123.9(2) . . ?
C014 C013 H013 118.0 . . ?
C011 C014 H01C 109.1 . . ?
C011 C014 H01D 109.1 . . ?
C013 C014 C011 112.34(18) . . ?
C013 C014 H01C 109.1 . . ?
C013 C014 H01D 109.1 . . ?
H01C C014 H01D 107.9 . . ?
C00B C015 H01E 109.5 . . ?
C00B C015 H01F 109.5 . . ?
C00B C015 H01G 109.5 . . ?
H01E C015 H01F 109.5 . . ?
H01E C015 H01G 109.5 . . ?
H01F C015 H01G 109.5 . . ?
C00B C016 H01H 109.5 . . ?
C00B C016 H01I 109.5 . . ?
C00B C016 H01J 109.5 . . ?
H01H C016 H01I 109.5 . . ?
H01H C016 H01J 109.5 . . ?
H01I C016 H01J 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C00Y C019 H01K 109.5 . . ?
C00Y C019 H01L 109.5 . . ?
C00Y C019 H01M 109.5 . . ?
H01K C019 H01L 109.5 . . ?
H01K C019 H01M 109.5 . . ?
H01L C019 H01M 109.5 . . ?
C00Y C01A H01N 111(2) . . ?
C00Y C01A H01O 119(3) . . ?
C00Y C01A H01P 117(3) . . ?
H01N C01A H01O 109(4) . . ?
H01N C01A H01P 112(4) . . ?
H01O C01A H01P 86(4) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.542
_oxdiff_exptl_absorpt_empirical_full_min 0.554
