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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_18
_database_code_depnum_ccdc_archive 'CCDC 2093553'
loop_
_audit_author_name
_audit_author_address
'Wen-Cai Ye'
;Jinan University
China
;
_audit_update_record             
;
2021-07-01 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2021-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H44 O4'
_chemical_formula_sum            'C30 H44 O4'
_chemical_formula_weight         468.65
_chemical_absolute_configuration ab
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h o'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.51650(10)
_cell_length_b                   10.5951(2)
_cell_length_c                   23.7362(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2644.77(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6017
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      77.0960
_cell_measurement_theta_min      4.5360
_shelx_estimated_absorpt_T_max   0.6
_shelx_estimated_absorpt_T_min   0.4
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   5
_exptl_transmission_factor_min   2
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9454
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.280
_diffrn_reflns_theta_min         3.724
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  33.00   0.50    0.50    --   -0.90  43.00  64.00   50
  2  ω    -56.00 -23.00   0.50    0.50    --    0.90 -43.00 -86.00   66
  3  ω     86.00 113.00   0.50    1.84    --  105.10  43.00  64.00   54
  4  ω     65.00  91.00   0.50    1.84    --  105.10 -43.00 -86.00   52
  5  ω     10.00  83.00   0.50    0.50    --    0.90  38.00-180.00  146
  6  ω     16.00 132.00   0.50    1.84    --  105.10 -19.00 150.00  232
  7  ω     82.00 187.00   0.50    1.84    --  105.10  38.00  90.00  210
  8  ω     99.00 125.00   0.50    1.84    --  105.10 -38.00  90.00   52
  9  ω     46.00  94.00   0.50    1.84    --  105.10 -38.00  90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0839408000
_diffrn_orient_matrix_UB_12      0.0766290000
_diffrn_orient_matrix_UB_13      0.0407854000
_diffrn_orient_matrix_UB_21      -0.1135101000
_diffrn_orient_matrix_UB_22      -0.0145147000
_diffrn_orient_matrix_UB_23      -0.0405206000
_diffrn_orient_matrix_UB_31      -0.0390104000
_diffrn_orient_matrix_UB_32      -0.1227089000
_diffrn_orient_matrix_UB_33      0.0301472000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.614
_reflns_Friedel_fraction_full    0.802
_reflns_Friedel_fraction_max     0.740
_reflns_number_gt                4506
_reflns_number_total             4731
_reflns_odcompleteness_completeness 94.62
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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         0.146
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 1654 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.064
_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)+(0.0366P)²+0.3890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0783
_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
2.a Ternary CH refined with riding coordinates:
 C007(H007), C009(H009), C00A(H00A), C00I(H00I)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00B,H00C), C00H(H00D,H00E), C00L(H00F,H00H), C00N(H00J,H00K), C00R(H00U,
 H00V), C00W(H1AA,HF)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G)
2.d Idealised Me refined as rotating group:
 C00O(H00L,H00M,H00N), C00P(H00O,H00P,H00Q), C00Q(H00R,H00S,H00T), C00S(H00W,
 H00X,H00Y), C00T(H00Z,H,HA), C00U(H00,HB,HC), C00V(H0AA,HD,HE), C00X(H2AA,HG,
 HH), C00Y(H3AA,HI,HJ)
;
_atom_sites_solution_hydrogens   geom
_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
O001 O 0.52541(11) 0.26608(12) 0.76423(5) 0.0191(3) Uani 1 1 d . . . . .
O002 O 0.36672(11) 0.43130(13) 0.62533(5) 0.0182(3) Uani 1 1 d . . . . .
O003 O 0.35310(12) 0.46866(14) 0.82268(5) 0.0223(3) Uani 1 1 d . . . . .
O004 O -0.01986(12) 0.45913(16) 0.71988(6) 0.0319(4) Uani 1 1 d . . . . .
C005 C 0.36630(15) 0.45240(17) 0.72486(8) 0.0159(3) Uani 1 1 d . . . . .
C006 C 0.50779(15) 0.43300(19) 0.62221(7) 0.0163(4) Uani 1 1 d . . . . .
C007 C 0.50638(15) 0.47761(17) 0.72900(7) 0.0145(3) Uani 1 1 d . . . . .
H007 H 0.516247 0.552929 0.752568 0.017 Uiso 1 1 calc R . . . .
C008 C 0.29774(16) 0.44891(17) 0.77815(8) 0.0172(3) Uani 1 1 d . . . . .
C009 C 0.69865(16) 0.40071(18) 0.78863(7) 0.0182(4) Uani 1 1 d . . . . .
H009 H 0.748428 0.456235 0.764056 0.022 Uiso 1 1 calc R . . . .
C00A C 0.52235(16) 0.4979(2) 0.56391(7) 0.0191(4) Uani 1 1 d . . . . .
H00A H 0.493546 0.439414 0.534579 0.023 Uiso 1 1 calc R . . . .
C00B C 0.30714(15) 0.43258(18) 0.67545(7) 0.0161(3) Uani 1 1 d . . . . .
C00C C 0.57279(16) 0.36969(18) 0.75998(7) 0.0151(3) Uani 1 1 d . . . . .
C00D C 0.56261(15) 0.51065(18) 0.67067(7) 0.0153(3) Uani 1 1 d . . . . .
H00B H 0.547389 0.599365 0.663151 0.018 Uiso 1 1 calc R . . . .
H00C H 0.653919 0.497974 0.671866 0.018 Uiso 1 1 calc R . . . .
C00E C 0.15667(16) 0.41386(19) 0.77944(8) 0.0196(4) Uani 1 1 d . . . . .
C00F C 0.55490(17) 0.6852(2) 0.52535(8) 0.0219(4) Uani 1 1 d . . . . .
C00G C 0.77011(17) 0.3330(2) 0.59860(8) 0.0214(4) Uani 1 1 d . . . . .
H00G H 0.821435 0.393605 0.615515 0.026 Uiso 1 1 calc R . . . .
C00H C 0.68339(17) 0.2588(2) 0.63603(8) 0.0213(4) Uani 1 1 d . . . . .
H00D H 0.704039 0.276246 0.675088 0.026 Uiso 1 1 calc R . . . .
H00E H 0.696472 0.169387 0.629438 0.026 Uiso 1 1 calc R . . . .
C00I C 0.64324(17) 0.5711(2) 0.54173(8) 0.0197(4) Uani 1 1 d . . . . .
H00I H 0.698404 0.594411 0.573335 0.024 Uiso 1 1 calc R . . . .
C00J C 0.16575(15) 0.41002(19) 0.66742(8) 0.0179(4) Uani 1 1 d . . . . .
C00K C 0.77966(17) 0.3191(2) 0.54278(8) 0.0238(4) Uani 1 1 d . . . . .
C00L C 0.54300(16) 0.29175(18) 0.62523(8) 0.0193(4) Uani 1 1 d . . . . .
H00F H 0.492571 0.253388 0.654856 0.023 Uiso 1 1 calc R . . . .
H00H H 0.517797 0.252626 0.590011 0.023 Uiso 1 1 calc R . . . .
C00M C 0.09190(16) 0.43209(19) 0.72223(8) 0.0198(4) Uani 1 1 d . . . . .
C00N C 0.83167(18) 0.4276(2) 0.50909(8) 0.0278(5) Uani 1 1 d . . . . .
H00J H 0.872465 0.396086 0.475250 0.033 Uiso 1 1 calc R . . . .
H00K H 0.894841 0.472531 0.531115 0.033 Uiso 1 1 calc R . . . .
C00O C 0.15251(19) 0.2725(2) 0.79549(9) 0.0257(4) Uani 1 1 d . . . . .
H00L H 0.209226 0.225986 0.771535 0.039 Uiso 1 1 calc GR . . . .
H00M H 0.067500 0.241109 0.790861 0.039 Uiso 1 1 calc GR . . . .
H00N H 0.178211 0.262495 0.834046 0.039 Uiso 1 1 calc GR . . . .
C00P C 0.14336(18) 0.2716(2) 0.64955(9) 0.0243(4) Uani 1 1 d . . . . .
H00O H 0.191819 0.253619 0.616227 0.036 Uiso 1 1 calc GR . . . .
H00P H 0.054626 0.258818 0.641955 0.036 Uiso 1 1 calc GR . . . .
H00Q H 0.169724 0.216242 0.679376 0.036 Uiso 1 1 calc GR . . . .
C00Q C 0.11358(16) 0.4974(2) 0.62118(8) 0.0219(4) Uani 1 1 d . . . . .
H00R H 0.129364 0.583702 0.631304 0.033 Uiso 1 1 calc GR . . . .
H00S H 0.023703 0.484194 0.617247 0.033 Uiso 1 1 calc GR . . . .
H00T H 0.155072 0.478834 0.586125 0.033 Uiso 1 1 calc GR . . . .
C00R C 0.44600(17) 0.6228(2) 0.55870(8) 0.0241(4) Uani 1 1 d . . . . .
H00U H 0.368127 0.614140 0.537147 0.029 Uiso 1 1 calc R . . . .
H00V H 0.429399 0.663067 0.594662 0.029 Uiso 1 1 calc R . . . .
C00S C 0.08811(17) 0.4926(2) 0.82401(9) 0.0267(4) Uani 1 1 d . . . . .
H00W H 0.128882 0.481155 0.859830 0.040 Uiso 1 1 calc GR . . . .
H00X H 0.001033 0.466007 0.826548 0.040 Uiso 1 1 calc GR . . . .
H00Y H 0.091330 0.580128 0.813640 0.040 Uiso 1 1 calc GR . . . .
C00T C 0.66952(18) 0.4702(2) 0.84399(8) 0.0261(4) Uani 1 1 d . . . . .
H00Z H 0.624025 0.546659 0.835937 0.039 Uiso 1 1 calc GR . . . .
H H 0.747728 0.490221 0.862835 0.039 Uiso 1 1 calc GR . . . .
HA H 0.618596 0.417133 0.867774 0.039 Uiso 1 1 calc GR . . . .
C00U C 0.7208(2) 0.2117(2) 0.51097(9) 0.0328(5) Uani 1 1 d . . . . .
H00 H 0.699763 0.145026 0.536698 0.049 Uiso 1 1 calc GR . . . .
HB H 0.779951 0.181001 0.483388 0.049 Uiso 1 1 calc GR . . . .
HC H 0.644987 0.240457 0.492443 0.049 Uiso 1 1 calc GR . . . .
C00V C 0.5222(2) 0.6943(2) 0.46278(8) 0.0326(5) Uani 1 1 d . . . . .
H0AA H 0.596388 0.719255 0.442022 0.049 Uiso 1 1 calc GR . . . .
HD H 0.456169 0.755676 0.457456 0.049 Uiso 1 1 calc GR . . . .
HE H 0.493491 0.613529 0.449537 0.049 Uiso 1 1 calc GR . . . .
C00W C 0.72309(18) 0.5178(2) 0.49303(8) 0.0249(4) Uani 1 1 d . . . . .
H1AA H 0.759321 0.588255 0.472440 0.030 Uiso 1 1 calc R . . . .
HF H 0.666425 0.473670 0.467515 0.030 Uiso 1 1 calc R . . . .
C00X C 0.77431(18) 0.2817(2) 0.80033(9) 0.0266(4) Uani 1 1 d . . . . .
H2AA H 0.723395 0.224165 0.821922 0.040 Uiso 1 1 calc GR . . . .
HG H 0.849614 0.302868 0.821152 0.040 Uiso 1 1 calc GR . . . .
HH H 0.797826 0.242867 0.765311 0.040 Uiso 1 1 calc GR . . . .
C00Y C 0.5998(2) 0.8128(2) 0.54684(10) 0.0340(5) Uani 1 1 d . . . . .
H3AA H 0.617602 0.807091 0.586427 0.051 Uiso 1 1 calc GR . . . .
HI H 0.534675 0.874646 0.540570 0.051 Uiso 1 1 calc GR . . . .
HJ H 0.675621 0.837125 0.527085 0.051 Uiso 1 1 calc GR . . . .


_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
O001 C00C 1.210(2) . ?
O002 C006 1.4856(19) . ?
O002 C00B 1.345(2) . ?
O003 C008 1.225(2) . ?
O004 C00M 1.211(2) . ?
C005 C007 1.500(2) . ?
C005 C008 1.456(2) . ?
C005 C00B 1.344(3) . ?
C006 C00A 1.553(2) . ?
C006 C00D 1.527(2) . ?
C006 C00L 1.543(3) . ?
C007 H007 0.9800 . ?
C007 C00C 1.528(2) . ?
C007 C00D 1.546(2) . ?
C008 C00E 1.530(2) . ?
C009 H009 0.9800 . ?
C009 C00C 1.524(2) . ?
C009 C00T 1.537(3) . ?
C009 C00X 1.516(3) . ?
C00A H00A 0.9800 . ?
C00A C00I 1.580(2) . ?
C00A C00R 1.553(3) . ?
C00B C00J 1.518(2) . ?
C00D H00B 0.9700 . ?
C00D H00C 0.9700 . ?
C00E C00M 1.532(3) . ?
C00E C00O 1.546(3) . ?
C00E C00S 1.528(3) . ?
C00F C00I 1.574(3) . ?
C00F C00R 1.541(3) . ?
C00F C00V 1.528(3) . ?
C00F C00Y 1.520(3) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.496(3) . ?
C00G C00K 1.337(3) . ?
C00H H00D 0.9700 . ?
C00H H00E 0.9700 . ?
C00H C00L 1.539(2) . ?
C00I H00I 0.9800 . ?
C00I C00W 1.536(3) . ?
C00J C00M 1.533(3) . ?
C00J C00P 1.545(3) . ?
C00J C00Q 1.537(3) . ?
C00K C00N 1.504(3) . ?
C00K C00U 1.499(3) . ?
C00L H00F 0.9700 . ?
C00L H00H 0.9700 . ?
C00N H00J 0.9700 . ?
C00N H00K 0.9700 . ?
C00N C00W 1.537(3) . ?
C00O H00L 0.9600 . ?
C00O H00M 0.9600 . ?
C00O H00N 0.9600 . ?
C00P H00O 0.9600 . ?
C00P H00P 0.9600 . ?
C00P H00Q 0.9600 . ?
C00Q H00R 0.9600 . ?
C00Q H00S 0.9600 . ?
C00Q H00T 0.9600 . ?
C00R H00U 0.9700 . ?
C00R H00V 0.9700 . ?
C00S H00W 0.9600 . ?
C00S H00X 0.9600 . ?
C00S H00Y 0.9600 . ?
C00T H00Z 0.9600 . ?
C00T H 0.9600 . ?
C00T HA 0.9600 . ?
C00U H00 0.9600 . ?
C00U HB 0.9600 . ?
C00U HC 0.9600 . ?
C00V H0AA 0.9600 . ?
C00V HD 0.9600 . ?
C00V HE 0.9600 . ?
C00W H1AA 0.9700 . ?
C00W HF 0.9700 . ?
C00X H2AA 0.9600 . ?
C00X HG 0.9600 . ?
C00X HH 0.9600 . ?
C00Y H3AA 0.9600 . ?
C00Y HI 0.9600 . ?
C00Y HJ 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00B O002 C006 120.62(13) . . ?
C008 C005 C007 115.70(15) . . ?
C00B C005 C007 122.65(15) . . ?
C00B C005 C008 121.65(15) . . ?
O002 C006 C00A 98.53(12) . . ?
O002 C006 C00D 110.24(14) . . ?
O002 C006 C00L 103.03(14) . . ?
C00D C006 C00A 113.29(15) . . ?
C00D C006 C00L 113.38(14) . . ?
C00L C006 C00A 116.56(15) . . ?
C005 C007 H007 106.6 . . ?
C005 C007 C00C 110.30(14) . . ?
C005 C007 C00D 110.93(14) . . ?
C00C C007 H007 106.6 . . ?
C00C C007 C00D 115.19(14) . . ?
C00D C007 H007 106.6 . . ?
O003 C008 C005 120.65(15) . . ?
O003 C008 C00E 119.03(16) . . ?
C005 C008 C00E 120.24(16) . . ?
C00C C009 H009 109.1 . . ?
C00C C009 C00T 108.16(14) . . ?
C00T C009 H009 109.1 . . ?
C00X C009 H009 109.1 . . ?
C00X C009 C00C 110.99(16) . . ?
C00X C009 C00T 110.26(16) . . ?
C006 C00A H00A 108.8 . . ?
C006 C00A C00I 126.43(14) . . ?
C006 C00A C00R 113.41(15) . . ?
C00I C00A H00A 108.8 . . ?
C00R C00A H00A 108.8 . . ?
C00R C00A C00I 88.34(14) . . ?
O002 C00B C00J 110.10(15) . . ?
C005 C00B O002 123.91(15) . . ?
C005 C00B C00J 125.99(16) . . ?
O001 C00C C007 122.06(15) . . ?
O001 C00C C009 121.07(16) . . ?
C009 C00C C007 116.76(16) . . ?
C006 C00D C007 114.09(14) . . ?
C006 C00D H00B 108.7 . . ?
C006 C00D H00C 108.7 . . ?
C007 C00D H00B 108.7 . . ?
C007 C00D H00C 108.7 . . ?
H00B C00D H00C 107.6 . . ?
C008 C00E C00M 112.52(15) . . ?
C008 C00E C00O 105.52(15) . . ?
C00M C00E C00O 109.15(16) . . ?
C00S C00E C008 109.81(16) . . ?
C00S C00E C00M 109.58(15) . . ?
C00S C00E C00O 110.19(16) . . ?
C00R C00F C00I 88.99(14) . . ?
C00V C00F C00I 114.92(17) . . ?
C00V C00F C00R 111.04(17) . . ?
C00Y C00F C00I 114.63(16) . . ?
C00Y C00F C00R 116.11(17) . . ?
C00Y C00F C00V 109.91(19) . . ?
C00H C00G H00G 117.4 . . ?
C00K C00G H00G 117.4 . . ?
C00K C00G C00H 125.18(19) . . ?
C00G C00H H00D 109.3 . . ?
C00G C00H H00E 109.3 . . ?
C00G C00H C00L 111.52(15) . . ?
H00D C00H H00E 108.0 . . ?
C00L C00H H00D 109.3 . . ?
C00L C00H H00E 109.3 . . ?
C00A C00I H00I 110.2 . . ?
C00F C00I C00A 89.11(14) . . ?
C00F C00I H00I 110.2 . . ?
C00W C00I C00A 120.69(17) . . ?
C00W C00I C00F 114.78(15) . . ?
C00W C00I H00I 110.2 . . ?
C00B C00J C00M 111.44(15) . . ?
C00B C00J C00P 109.47(15) . . ?
C00B C00J C00Q 110.16(15) . . ?
C00M C00J C00P 107.49(15) . . ?
C00M C00J C00Q 109.46(15) . . ?
C00Q C00J C00P 108.75(16) . . ?
C00G C00K C00N 118.0(2) . . ?
C00G C00K C00U 123.5(2) . . ?
C00U C00K C00N 117.56(18) . . ?
C006 C00L H00F 108.0 . . ?
C006 C00L H00H 108.0 . . ?
C00H C00L C006 117.25(15) . . ?
C00H C00L H00F 108.0 . . ?
C00H C00L H00H 108.0 . . ?
H00F C00L H00H 107.2 . . ?
O004 C00M C00E 120.15(17) . . ?
O004 C00M C00J 119.26(17) . . ?
C00E C00M C00J 120.52(14) . . ?
C00K C00N H00J 109.7 . . ?
C00K C00N H00K 109.7 . . ?
C00K C00N C00W 109.70(16) . . ?
H00J C00N H00K 108.2 . . ?
C00W C00N H00J 109.7 . . ?
C00W C00N H00K 109.7 . . ?
C00E C00O H00L 109.5 . . ?
C00E C00O H00M 109.5 . . ?
C00E C00O H00N 109.5 . . ?
H00L C00O H00M 109.5 . . ?
H00L C00O H00N 109.5 . . ?
H00M C00O H00N 109.5 . . ?
C00J C00P H00O 109.5 . . ?
C00J C00P H00P 109.5 . . ?
C00J C00P H00Q 109.5 . . ?
H00O C00P H00P 109.5 . . ?
H00O C00P H00Q 109.5 . . ?
H00P C00P H00Q 109.5 . . ?
C00J C00Q H00R 109.5 . . ?
C00J C00Q H00S 109.5 . . ?
C00J C00Q H00T 109.5 . . ?
H00R C00Q H00S 109.5 . . ?
H00R C00Q H00T 109.5 . . ?
H00S C00Q H00T 109.5 . . ?
C00A C00R H00U 113.4 . . ?
C00A C00R H00V 113.4 . . ?
C00F C00R C00A 91.27(14) . . ?
C00F C00R H00U 113.4 . . ?
C00F C00R H00V 113.4 . . ?
H00U C00R H00V 110.7 . . ?
C00E C00S H00W 109.5 . . ?
C00E C00S H00X 109.5 . . ?
C00E C00S H00Y 109.5 . . ?
H00W C00S H00X 109.5 . . ?
H00W C00S H00Y 109.5 . . ?
H00X C00S H00Y 109.5 . . ?
C009 C00T H00Z 109.5 . . ?
C009 C00T H 109.5 . . ?
C009 C00T HA 109.5 . . ?
H00Z C00T H 109.5 . . ?
H00Z C00T HA 109.5 . . ?
H C00T HA 109.5 . . ?
C00K C00U H00 109.5 . . ?
C00K C00U HB 109.5 . . ?
C00K C00U HC 109.5 . . ?
H00 C00U HB 109.5 . . ?
H00 C00U HC 109.5 . . ?
HB C00U HC 109.5 . . ?
C00F C00V H0AA 109.5 . . ?
C00F C00V HD 109.5 . . ?
C00F C00V HE 109.5 . . ?
H0AA C00V HD 109.5 . . ?
H0AA C00V HE 109.5 . . ?
HD C00V HE 109.5 . . ?
C00I C00W C00N 116.62(16) . . ?
C00I C00W H1AA 108.1 . . ?
C00I C00W HF 108.1 . . ?
C00N C00W H1AA 108.1 . . ?
C00N C00W HF 108.1 . . ?
H1AA C00W HF 107.3 . . ?
C009 C00X H2AA 109.5 . . ?
C009 C00X HG 109.5 . . ?
C009 C00X HH 109.5 . . ?
H2AA C00X HG 109.5 . . ?
H2AA C00X HH 109.5 . . ?
HG C00X HH 109.5 . . ?
C00F C00Y H3AA 109.5 . . ?
C00F C00Y HI 109.5 . . ?
C00F C00Y HJ 109.5 . . ?
H3AA C00Y HI 109.5 . . ?
H3AA C00Y HJ 109.5 . . ?
HI C00Y HJ 109.5 . . ?

_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 1.060
_oxdiff_exptl_absorpt_empirical_full_min 0.959
####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 2093555'
loop_
_audit_author_name
_audit_author_address
'Wen-Cai Ye'
;Jinan University
China
;
_audit_update_record             
;
2021-07-01 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2021-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H66 O7, C H4 O'
_chemical_formula_sum            'C46 H70 O8'
_chemical_formula_weight         751.02
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.64260(10)
_cell_length_b                   21.52380(10)
_cell_length_c                   22.78590(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4238.67(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.2
_cell_measurement_theta_min      0.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44624
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.221
_diffrn_reflns_theta_min         2.824
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  abd
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                8531
_reflns_number_total             8965
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 3516 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.041
_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)+(0.0760P)²+3.4869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1473
_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. Others
 Sof(O2A)=1-FVAR(1)
 Sof(O2)=FVAR(1)
 Sof(O0AB)=1-FVAR(2)
 Sof(O0AA)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C1'(H1'), C5'(H5'), C7(H7), C7"(H7"), C9(H9), C9"(H9"), C9'(H9')
3.b Secondary CH2 refined with riding coordinates:
 C2'(H2'A,H2'B), C3'(H3'A,H3'B), C6'(H6'A,H6'B), C7'(H7'A,H7'B), C8"(H8"A,
 H8"B), C10'(H10G,H10H), C15'(H15G,H15H)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C10"(H10D,H10E,H10F), C11(H11A,H11B,H11C), C11"(H11D,
 H11E,H11F), C12(H12A,H12B,H12C), C12"(H12D,H12E,H12F), C12'(H12G,H12H,H12I),
 C13(H13A,H13B,H13C), C13"(H13D,H13E,H13F), C13'(H13G,H13H,H13I), C14(H14A,H14B,
 H14C), C14"(H14D,H14E,H14F), C14'(H14G,H14H,H14I), C15(H15A,H15B,H15C),
 C15"(H15D,H15E,H15F), C00U(H00A,H00B,H00C)
3.d Idealised tetrahedral OH refined as rotating group:
 O01H(H01H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O -0.0668(3) 0.62281(12) 0.40296(11) 0.0296(5) Uani 1 1 d . . . . .
O3 O 0.4427(2) 0.54709(10) 0.40981(9) 0.0188(4) Uani 1 1 d . . . . .
O4 O 0.0796(3) 0.68606(12) 0.28387(10) 0.0298(5) Uani 1 1 d . . . . .
O5 O 0.4964(2) 0.64430(9) 0.13505(9) 0.0167(4) Uani 1 1 d . . . . .
O7 O 0.5629(3) 0.85538(10) 0.08730(10) 0.0232(5) Uani 1 1 d . . . . .
C1 C 0.3074(4) 0.56295(13) 0.43380(13) 0.0177(6) Uani 1 1 d . . . . .
C1" C 0.4506(3) 0.70007(13) 0.11393(12) 0.0169(5) Uani 1 1 d . . . . .
C1' C 0.7640(3) 0.54562(14) 0.23070(12) 0.0172(6) Uani 1 1 d . . . . .
H1' H 0.827048 0.577626 0.249762 0.021 Uiso 1 1 calc R . . . .
C2 C 0.3092(4) 0.55399(15) 0.49906(13) 0.0211(6) Uani 1 1 d . . . . .
C2" C 0.3036(4) 0.69154(14) 0.07848(14) 0.0208(6) Uani 1 1 d . . . . .
C2' C 0.6851(4) 0.50579(14) 0.27764(13) 0.0204(6) Uani 1 1 d . . . . .
H2'A H 0.757401 0.473441 0.288876 0.024 Uiso 1 1 calc R . . . .
H2'B H 0.597516 0.485394 0.259272 0.024 Uiso 1 1 calc R . . . .
C3 C 0.1467(4) 0.5539(2) 0.52593(15) 0.0379(9) Uani 1 1 d . . . . .
C3" C 0.2256(6) 0.7536(2) 0.0659(3) 0.0621(17) Uani 1 1 d . . . . .
C3' C 0.6257(4) 0.53687(14) 0.33496(12) 0.0187(6) Uani 1 1 d . . . . .
H3'A H 0.668643 0.513829 0.367729 0.022 Uiso 1 1 calc R . . . .
H3'B H 0.669328 0.578358 0.336619 0.022 Uiso 1 1 calc R . . . .
C4 C 0.0042(4) 0.56600(17) 0.48902(15) 0.0276(7) Uani 1 1 d . . . . .
C4" C 0.3133(4) 0.81450(14) 0.06677(14) 0.0216(6) Uani 1 1 d . . . . .
C4' C 0.4502(3) 0.54277(14) 0.34532(12) 0.0171(6) Uani 1 1 d . . . . .
C5 C 0.0380(4) 0.59573(15) 0.42959(14) 0.0217(6) Uani 1 1 d . . . . .
C5" C 0.4781(4) 0.80992(13) 0.09125(12) 0.0189(6) Uani 1 1 d . . . . .
C5' C 0.3786(3) 0.60268(13) 0.32078(12) 0.0167(6) Uani 1 1 d . . . . .
H5' H 0.432505 0.637504 0.339496 0.020 Uiso 1 1 calc R . . . .
C6 C 0.1882(4) 0.58793(14) 0.40254(13) 0.0192(6) Uani 1 1 d . . . . .
C6" C 0.5280(3) 0.75353(14) 0.12180(12) 0.0176(6) Uani 1 1 d . . . . .
C6' C 0.4028(3) 0.60940(13) 0.25425(12) 0.0163(6) Uani 1 1 d . . . . .
H6'A H 0.423826 0.568837 0.237502 0.020 Uiso 1 1 calc R . . . .
H6'B H 0.308458 0.625077 0.236554 0.020 Uiso 1 1 calc R . . . .
C7 C 0.2066(4) 0.60704(14) 0.33908(13) 0.0186(6) Uani 1 1 d . . . . .
H7 H 0.145974 0.578752 0.314466 0.022 Uiso 1 1 calc R . . . .
C7" C 0.6766(3) 0.75743(13) 0.15669(12) 0.0170(6) Uani 1 1 d . . . . .
H7" H 0.752194 0.778475 0.131560 0.020 Uiso 1 1 calc R . . . .
C7' C 0.5369(3) 0.65347(13) 0.23952(12) 0.0169(6) Uani 1 1 d . . . . .
H7'A H 0.497844 0.695720 0.240011 0.020 Uiso 1 1 calc R . . . .
H7'B H 0.613888 0.650145 0.270322 0.020 Uiso 1 1 calc R . . . .
C8 C 0.1533(3) 0.67390(15) 0.32733(13) 0.0213(6) Uani 1 1 d . . . . .
C8" C 0.6526(4) 0.79958(14) 0.21086(13) 0.0190(6) Uani 1 1 d . . . . .
H8"A H 0.625601 0.840816 0.197057 0.023 Uiso 1 1 calc R . . . .
H8"B H 0.564548 0.783863 0.232709 0.023 Uiso 1 1 calc R . . . .
C8' C 0.6163(3) 0.64234(14) 0.18083(12) 0.0162(5) Uani 1 1 d . . . . .
C9 C 0.2083(4) 0.72544(15) 0.36880(14) 0.0249(7) Uani 1 1 d . . . . .
H9 H 0.261489 0.706665 0.402381 0.030 Uiso 1 1 calc R . . . .
C9" C 0.7887(4) 0.80574(15) 0.25317(14) 0.0252(7) Uani 1 1 d . . . . .
H9" H 0.808677 0.765036 0.270878 0.030 Uiso 1 1 calc R . . . .
C9' C 0.6754(3) 0.57488(13) 0.17762(12) 0.0168(6) Uani 1 1 d . . . . .
H9' H 0.588053 0.547813 0.167752 0.020 Uiso 1 1 calc R . . . .
C10 C 0.0698(5) 0.76297(18) 0.39086(18) 0.0372(9) Uani 1 1 d . . . . .
H10A H 0.019204 0.782497 0.358215 0.056 Uiso 1 1 calc GR . . . .
H10B H 0.104935 0.794206 0.417828 0.056 Uiso 1 1 calc GR . . . .
H10C H -0.001544 0.735768 0.410398 0.056 Uiso 1 1 calc GR . . . .
C10" C 0.7438(5) 0.85127(16) 0.30190(15) 0.0315(8) Uani 1 1 d . . . . .
H10D H 0.720718 0.891070 0.285025 0.047 Uiso 1 1 calc GR . . . .
H10E H 0.828264 0.855393 0.328999 0.047 Uiso 1 1 calc GR . . . .
H10F H 0.654402 0.835901 0.322241 0.047 Uiso 1 1 calc GR . . . .
C10' C 0.8145(4) 0.55681(14) 0.13820(13) 0.0200(6) Uani 1 1 d . . . . .
H10G H 0.887843 0.590298 0.132146 0.024 Uiso 1 1 calc R . . . .
H10H H 0.784658 0.538110 0.101148 0.024 Uiso 1 1 calc R . . . .
C11 C 0.3206(5) 0.76825(16) 0.33632(17) 0.0324(8) Uani 1 1 d . . . . .
H11A H 0.416221 0.746692 0.329510 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.339975 0.804577 0.359632 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.276265 0.780339 0.299421 0.049 Uiso 1 1 calc GR . . . .
C11" C 0.9340(4) 0.82712(18) 0.22193(17) 0.0333(8) Uani 1 1 d . . . . .
H11D H 0.964615 0.796346 0.193722 0.050 Uiso 1 1 calc GR . . . .
H11E H 1.015499 0.832828 0.250055 0.050 Uiso 1 1 calc GR . . . .
H11F H 0.914057 0.865713 0.202221 0.050 Uiso 1 1 calc GR . . . .
C11' C 0.8661(4) 0.50905(14) 0.18522(13) 0.0186(6) Uani 1 1 d . . . . .
C12 C 0.3945(5) 0.60967(18) 0.52639(15) 0.0303(8) Uani 1 1 d . . . . .
H12A H 0.497139 0.612155 0.510454 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.400304 0.604345 0.568160 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.339291 0.647233 0.517597 0.045 Uiso 1 1 calc GR . . . .
C12" C 0.1858(4) 0.6516(2) 0.11173(15) 0.0348(8) Uani 1 1 d . . . . .
H12D H 0.229080 0.611233 0.118908 0.052 Uiso 1 1 calc GR . . . .
H12E H 0.093465 0.647469 0.088644 0.052 Uiso 1 1 calc GR . . . .
H12F H 0.161140 0.671087 0.148450 0.052 Uiso 1 1 calc GR . . . .
C12' C 1.0377(4) 0.50732(15) 0.19984(14) 0.0234(6) Uani 1 1 d . . . . .
H12G H 1.074102 0.548799 0.206820 0.035 Uiso 1 1 calc GR . . . .
H12H H 1.093631 0.489502 0.167562 0.035 Uiso 1 1 calc GR . . . .
H12I H 1.053666 0.482555 0.234350 0.035 Uiso 1 1 calc GR . . . .
C13 C 0.3930(6) 0.49384(18) 0.51639(15) 0.0380(9) Uani 1 1 d . . . . .
H13A H 0.348494 0.459479 0.495480 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.382060 0.487147 0.557837 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.500701 0.497280 0.506682 0.057 Uiso 1 1 calc GR . . . .
C13" C 0.3425(4) 0.6593(2) 0.02029(15) 0.0378(9) Uani 1 1 d . . . . .
H13D H 0.413793 0.684503 -0.001550 0.057 Uiso 1 1 calc GR . . . .
H13E H 0.249465 0.653670 -0.002116 0.057 Uiso 1 1 calc GR . . . .
H13F H 0.388533 0.619573 0.028113 0.057 Uiso 1 1 calc GR . . . .
C13' C 0.8048(4) 0.44453(14) 0.17143(14) 0.0235(6) Uani 1 1 d . . . . .
H13G H 0.817175 0.418277 0.205166 0.035 Uiso 1 1 calc GR . . . .
H13H H 0.861311 0.427369 0.138988 0.035 Uiso 1 1 calc GR . . . .
H13I H 0.697070 0.447161 0.161420 0.035 Uiso 1 1 calc GR . . . .
C14 C -0.0623(7) 0.5010(2) 0.4754(2) 0.0632(16) Uani 1 1 d . . . . .
H14A H -0.157517 0.505338 0.454033 0.095 Uiso 1 1 calc GR . . . .
H14B H -0.081431 0.479261 0.511426 0.095 Uiso 1 1 calc GR . . . .
H14C H 0.010576 0.478039 0.452144 0.095 Uiso 1 1 calc GR . . . .
C14" C 0.3142(5) 0.8415(3) 0.00589(18) 0.0492(12) Uani 1 1 d . . . . .
H14D H 0.360567 0.881995 0.006776 0.074 Uiso 1 1 calc GR . . . .
H14E H 0.209853 0.844722 -0.008256 0.074 Uiso 1 1 calc GR . . . .
H14F H 0.372616 0.814948 -0.019709 0.074 Uiso 1 1 calc GR . . . .
C14' C 0.3628(4) 0.48389(14) 0.32831(13) 0.0209(6) Uani 1 1 d . . . . .
H14G H 0.418337 0.448186 0.342223 0.031 Uiso 1 1 calc GR . . . .
H14H H 0.353478 0.481805 0.286368 0.031 Uiso 1 1 calc GR . . . .
H14I H 0.261530 0.484621 0.345614 0.031 Uiso 1 1 calc GR . . . .
C15 C -0.1127(8) 0.6044(3) 0.5229(2) 0.077(2) Uani 1 1 d . . . . .
H15A H -0.068967 0.644233 0.531883 0.115 Uiso 1 1 calc GR . . . .
H15B H -0.139094 0.583329 0.558643 0.115 Uiso 1 1 calc GR . . . .
H15C H -0.204145 0.609833 0.499500 0.115 Uiso 1 1 calc GR . . . .
C15" C 0.2251(5) 0.8581(3) 0.1076(2) 0.0519(12) Uani 1 1 d . . . . .
H15D H 0.224035 0.840979 0.146562 0.078 Uiso 1 1 calc GR . . . .
H15E H 0.120746 0.862669 0.093848 0.078 Uiso 1 1 calc GR . . . .
H15F H 0.274888 0.897912 0.108233 0.078 Uiso 1 1 calc GR . . . .
C15' C 0.7392(3) 0.69091(13) 0.16723(12) 0.0170(6) Uani 1 1 d . . . . .
H15G H 0.795628 0.677837 0.132574 0.020 Uiso 1 1 calc R . . . .
H15H H 0.811963 0.692213 0.199602 0.020 Uiso 1 1 calc R . . . .
C00U C 0.6349(4) 0.67999(18) 0.4141(2) 0.0366(9) Uani 1 1 d . . . . .
H00A H 0.698869 0.650050 0.433739 0.055 Uiso 1 1 calc GR . . . .
H00B H 0.666304 0.683239 0.373756 0.055 Uiso 1 1 calc GR . . . .
H00C H 0.528813 0.666968 0.415918 0.055 Uiso 1 1 calc GR . . . .
O01H O 0.6506(7) 0.7375(3) 0.4412(3) 0.0988(16) Uani 1 1 d . . . . .
H01H H 0.564707 0.751720 0.448464 0.148 Uiso 1 1 calc GR . . . .
O2 O 0.0767(5) 0.7562(2) 0.0714(3) 0.028(2) Uani 0.514(16) 1 d . . P A 1
O2A O 0.1335(18) 0.7504(4) 0.0218(9) 0.124(10) Uani 0.486(16) 1 d . . P A 2
O0AA O 0.1309(6) 0.5605(4) 0.5792(2) 0.0372(19) Uiso 0.516(13) 1 d . . P B 1
O0AB O 0.1350(7) 0.5261(4) 0.5748(2) 0.036(2) Uiso 0.484(13) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.237(4) . ?
O3 C1 1.335(4) . ?
O3 C4' 1.474(3) . ?
O4 C8 1.206(4) . ?
O5 C1" 1.353(3) . ?
O5 C8' 1.471(3) . ?
O7 C5" 1.226(4) . ?
C1 C2 1.500(4) . ?
C1 C6 1.363(4) . ?
C1" C2" 1.517(4) . ?
C1" C6" 1.343(4) . ?
C1' H1' 0.9800 . ?
C1' C2' 1.531(4) . ?
C1' C9' 1.564(4) . ?
C1' C11' 1.572(4) . ?
C2 C3 1.532(5) . ?
C2 C12 1.539(5) . ?
C2 C13 1.535(5) . ?
C2" C3" 1.524(5) . ?
C2" C12" 1.532(5) . ?
C2" C13" 1.534(5) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C2' C3' 1.555(4) . ?
C3 C4 1.514(5) . ?
C3 O0AA 1.230(7) . ?
C3 O0AB 1.269(7) . ?
C3" C4" 1.514(5) . ?
C3" O2 1.295(7) . ?
C3" O2A 1.283(10) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C3' C4' 1.541(4) . ?
C4 C5 1.526(4) . ?
C4 C14 1.544(6) . ?
C4 C15 1.516(6) . ?
C4" C5" 1.533(4) . ?
C4" C14" 1.504(5) . ?
C4" C15" 1.526(5) . ?
C4' C5' 1.535(4) . ?
C4' C14' 1.525(4) . ?
C5 C6 1.447(4) . ?
C5" C6" 1.464(4) . ?
C5' H5' 0.9800 . ?
C5' C6' 1.537(4) . ?
C5' C7 1.547(4) . ?
C6 C7 1.512(4) . ?
C6" C7" 1.513(4) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C6' C7' 1.535(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.535(4) . ?
C7" H7" 0.9800 . ?
C7" C8" 1.546(4) . ?
C7" C15' 1.549(4) . ?
C7' H7'A 0.9700 . ?
C7' H7'B 0.9700 . ?
C7' C8' 1.522(4) . ?
C8 C9 1.533(4) . ?
C8" H8"A 0.9700 . ?
C8" H8"B 0.9700 . ?
C8" C9" 1.527(4) . ?
C8' C9' 1.541(4) . ?
C8' C15' 1.522(4) . ?
C9 H9 0.9800 . ?
C9 C10 1.529(5) . ?
C9 C11 1.530(5) . ?
C9" H9" 0.9800 . ?
C9" C10" 1.531(5) . ?
C9" C11" 1.516(5) . ?
C9' H9' 0.9800 . ?
C9' C10' 1.550(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10" H10D 0.9600 . ?
C10" H10E 0.9600 . ?
C10" H10F 0.9600 . ?
C10' H10G 0.9700 . ?
C10' H10H 0.9700 . ?
C10' C11' 1.551(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11" H11D 0.9600 . ?
C11" H11E 0.9600 . ?
C11" H11F 0.9600 . ?
C11' C12' 1.520(4) . ?
C11' C13' 1.519(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12" H12D 0.9600 . ?
C12" H12E 0.9600 . ?
C12" H12F 0.9600 . ?
C12' H12G 0.9600 . ?
C12' H12H 0.9600 . ?
C12' H12I 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13" H13D 0.9600 . ?
C13" H13E 0.9600 . ?
C13" H13F 0.9600 . ?
C13' H13G 0.9600 . ?
C13' H13H 0.9600 . ?
C13' H13I 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14" H14D 0.9600 . ?
C14" H14E 0.9600 . ?
C14" H14F 0.9600 . ?
C14' H14G 0.9600 . ?
C14' H14H 0.9600 . ?
C14' H14I 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15" H15D 0.9600 . ?
C15" H15E 0.9600 . ?
C15" H15F 0.9600 . ?
C15' H15G 0.9700 . ?
C15' H15H 0.9700 . ?
C00U H00A 0.9600 . ?
C00U H00B 0.9600 . ?
C00U H00C 0.9600 . ?
C00U O01H 1.391(6) . ?
O01H H01H 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
C1 O3 C4' 117.6(2) . . ?
C1" O5 C8' 119.0(2) . . ?
O3 C1 C2 111.4(3) . . ?
O3 C1 C6 123.3(3) . . ?
C6 C1 C2 125.2(3) . . ?
O5 C1" C2" 109.1(2) . . ?
C6" C1" O5 124.5(3) . . ?
C6" C1" C2" 126.3(3) . . ?
C2' C1' H1' 109.4 . . ?
C2' C1' C9' 123.2(3) . . ?
C2' C1' C11' 115.5(2) . . ?
C9' C1' H1' 109.4 . . ?
C9' C1' C11' 88.1(2) . . ?
C11' C1' H1' 109.4 . . ?
C1 C2 C3 112.8(3) . . ?
C1 C2 C12 107.8(3) . . ?
C1 C2 C13 111.6(3) . . ?
C3 C2 C12 106.2(3) . . ?
C3 C2 C13 109.2(3) . . ?
C13 C2 C12 109.1(3) . . ?
C1" C2" C3" 111.4(3) . . ?
C1" C2" C12" 111.2(2) . . ?
C1" C2" C13" 109.4(3) . . ?
C3" C2" C12" 107.0(3) . . ?
C3" C2" C13" 109.3(4) . . ?
C12" C2" C13" 108.6(3) . . ?
C1' C2' H2'A 107.4 . . ?
C1' C2' H2'B 107.4 . . ?
C1' C2' C3' 119.5(2) . . ?
H2'A C2' H2'B 107.0 . . ?
C3' C2' H2'A 107.4 . . ?
C3' C2' H2'B 107.4 . . ?
C4 C3 C2 121.6(3) . . ?
O0AA C3 C2 119.7(4) . . ?
O0AA C3 C4 116.0(4) . . ?
O0AB C3 C2 115.1(4) . . ?
O0AB C3 C4 120.2(4) . . ?
C4" C3" C2" 122.3(3) . . ?
O2 C3" C2" 117.3(4) . . ?
O2 C3" C4" 117.4(4) . . ?
O2A C3" C2" 112.0(5) . . ?
O2A C3" C4" 111.6(6) . . ?
C2' C3' H3'A 107.5 . . ?
C2' C3' H3'B 107.5 . . ?
H3'A C3' H3'B 107.0 . . ?
C4' C3' C2' 119.3(2) . . ?
C4' C3' H3'A 107.5 . . ?
C4' C3' H3'B 107.5 . . ?
C3 C4 C5 114.1(3) . . ?
C3 C4 C14 105.0(3) . . ?
C3 C4 C15 110.7(4) . . ?
C5 C4 C14 105.8(3) . . ?
C15 C4 C5 110.5(3) . . ?
C15 C4 C14 110.4(5) . . ?
C3" C4" C5" 114.5(3) . . ?
C3" C4" C15" 106.8(4) . . ?
C14" C4" C3" 108.9(4) . . ?
C14" C4" C5" 110.9(3) . . ?
C14" C4" C15" 109.2(3) . . ?
C15" C4" C5" 106.4(3) . . ?
O3 C4' C3' 101.6(2) . . ?
O3 C4' C5' 107.0(2) . . ?
O3 C4' C14' 106.5(2) . . ?
C5' C4' C3' 114.2(2) . . ?
C14' C4' C3' 112.3(3) . . ?
C14' C4' C5' 113.9(2) . . ?
O1 C5 C4 119.5(3) . . ?
O1 C5 C6 120.2(3) . . ?
C6 C5 C4 120.1(3) . . ?
O7 C5" C4" 118.5(3) . . ?
O7 C5" C6" 121.4(3) . . ?
C6" C5" C4" 120.0(3) . . ?
C4' C5' H5' 107.0 . . ?
C4' C5' C6' 112.6(2) . . ?
C4' C5' C7 109.9(2) . . ?
C6' C5' H5' 107.0 . . ?
C6' C5' C7 113.0(2) . . ?
C7 C5' H5' 107.0 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 C7 121.9(3) . . ?
C5 C6 C7 118.0(3) . . ?
C1" C6" C5" 120.0(3) . . ?
C1" C6" C7" 122.7(3) . . ?
C5" C6" C7" 117.0(3) . . ?
C5' C6' H6'A 109.2 . . ?
C5' C6' H6'B 109.2 . . ?
H6'A C6' H6'B 107.9 . . ?
C7' C6' C5' 112.1(2) . . ?
C7' C6' H6'A 109.2 . . ?
C7' C6' H6'B 109.2 . . ?
C5' C7 H7 108.8 . . ?
C6 C7 C5' 110.0(2) . . ?
C6 C7 H7 108.8 . . ?
C6 C7 C8 113.0(2) . . ?
C8 C7 C5' 107.4(2) . . ?
C8 C7 H7 108.8 . . ?
C6" C7" H7" 106.5 . . ?
C6" C7" C8" 109.8(2) . . ?
C6" C7" C15' 109.1(2) . . ?
C8" C7" H7" 106.5 . . ?
C8" C7" C15' 117.7(2) . . ?
C15' C7" H7" 106.5 . . ?
C6' C7' H7'A 108.3 . . ?
C6' C7' H7'B 108.3 . . ?
H7'A C7' H7'B 107.4 . . ?
C8' C7' C6' 115.8(2) . . ?
C8' C7' H7'A 108.3 . . ?
C8' C7' H7'B 108.3 . . ?
O4 C8 C7 120.4(3) . . ?
O4 C8 C9 120.8(3) . . ?
C9 C8 C7 118.6(3) . . ?
C7" C8" H8"A 108.1 . . ?
C7" C8" H8"B 108.1 . . ?
H8"A C8" H8"B 107.3 . . ?
C9" C8" C7" 116.9(3) . . ?
C9" C8" H8"A 108.1 . . ?
C9" C8" H8"B 108.1 . . ?
O5 C8' C7' 107.5(2) . . ?
O5 C8' C9' 103.1(2) . . ?
O5 C8' C15' 109.1(2) . . ?
C7' C8' C9' 109.8(2) . . ?
C7' C8' C15' 112.7(2) . . ?
C15' C8' C9' 114.0(2) . . ?
C8 C9 H9 109.2 . . ?
C10 C9 C8 110.0(3) . . ?
C10 C9 H9 109.2 . . ?
C10 C9 C11 109.7(3) . . ?
C11 C9 C8 109.5(3) . . ?
C11 C9 H9 109.2 . . ?
C8" C9" H9" 108.6 . . ?
C8" C9" C10" 108.6(3) . . ?
C10" C9" H9" 108.6 . . ?
C11" C9" C8" 111.6(3) . . ?
C11" C9" H9" 108.6 . . ?
C11" C9" C10" 110.9(3) . . ?
C1' C9' H9' 108.4 . . ?
C8' C9' C1' 120.3(2) . . ?
C8' C9' H9' 108.4 . . ?
C8' C9' C10' 121.4(2) . . ?
C10' C9' C1' 88.2(2) . . ?
C10' C9' H9' 108.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9" C10" H10D 109.5 . . ?
C9" C10" H10E 109.5 . . ?
C9" C10" H10F 109.5 . . ?
H10D C10" H10E 109.5 . . ?
H10D C10" H10F 109.5 . . ?
H10E C10" H10F 109.5 . . ?
C9' C10' H10G 113.8 . . ?
C9' C10' H10H 113.8 . . ?
C9' C10' C11' 89.4(2) . . ?
H10G C10' H10H 111.0 . . ?
C11' C10' H10G 113.8 . . ?
C11' C10' H10H 113.8 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9" C11" H11D 109.5 . . ?
C9" C11" H11E 109.5 . . ?
C9" C11" H11F 109.5 . . ?
H11D C11" H11E 109.5 . . ?
H11D C11" H11F 109.5 . . ?
H11E C11" H11F 109.5 . . ?
C10' C11' C1' 87.8(2) . . ?
C12' C11' C1' 114.5(2) . . ?
C12' C11' C10' 116.6(3) . . ?
C13' C11' C1' 113.5(3) . . ?
C13' C11' C10' 111.3(3) . . ?
C13' C11' C12' 111.3(3) . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2" C12" H12D 109.5 . . ?
C2" C12" H12E 109.5 . . ?
C2" C12" H12F 109.5 . . ?
H12D C12" H12E 109.5 . . ?
H12D C12" H12F 109.5 . . ?
H12E C12" H12F 109.5 . . ?
C11' C12' H12G 109.5 . . ?
C11' C12' H12H 109.5 . . ?
C11' C12' H12I 109.5 . . ?
H12G C12' H12H 109.5 . . ?
H12G C12' H12I 109.5 . . ?
H12H C12' H12I 109.5 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2" C13" H13D 109.5 . . ?
C2" C13" H13E 109.5 . . ?
C2" C13" H13F 109.5 . . ?
H13D C13" H13E 109.5 . . ?
H13D C13" H13F 109.5 . . ?
H13E C13" H13F 109.5 . . ?
C11' C13' H13G 109.5 . . ?
C11' C13' H13H 109.5 . . ?
C11' C13' H13I 109.5 . . ?
H13G C13' H13H 109.5 . . ?
H13G C13' H13I 109.5 . . ?
H13H C13' H13I 109.5 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4" C14" H14D 109.5 . . ?
C4" C14" H14E 109.5 . . ?
C4" C14" H14F 109.5 . . ?
H14D C14" H14E 109.5 . . ?
H14D C14" H14F 109.5 . . ?
H14E C14" H14F 109.5 . . ?
C4' C14' H14G 109.5 . . ?
C4' C14' H14H 109.5 . . ?
C4' C14' H14I 109.5 . . ?
H14G C14' H14H 109.5 . . ?
H14G C14' H14I 109.5 . . ?
H14H C14' H14I 109.5 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4" C15" H15D 109.5 . . ?
C4" C15" H15E 109.5 . . ?
C4" C15" H15F 109.5 . . ?
H15D C15" H15E 109.5 . . ?
H15D C15" H15F 109.5 . . ?
H15E C15" H15F 109.5 . . ?
C7" C15' H15G 108.5 . . ?
C7" C15' H15H 108.5 . . ?
C8' C15' C7" 115.0(2) . . ?
C8' C15' H15G 108.5 . . ?
C8' C15' H15H 108.5 . . ?
H15G C15' H15H 107.5 . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 109.5 . . ?
O01H C00U H00A 109.5 . . ?
O01H C00U H00B 109.5 . . ?
O01H C00U H00C 109.5 . . ?
C00U O01H H01H 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2093554'
loop_
_audit_author_name
_audit_author_address
'Wen-Cai Ye'
;Jinan University
China
;
_audit_update_record             
;
2021-07-01 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2021-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '2(C30 H46 O3)'
_chemical_formula_sum            'C60 H92 O6'
_chemical_formula_weight         909.40
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   11.78739(4)
_cell_length_b                   19.95606(8)
_cell_length_c                   23.05910(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5424.19(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39830
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      78.1490
_cell_measurement_theta_min      2.8940
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.1135
_exptl_crystal_F_000             2005.6450
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0163
_exptl_crystal_description       block
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54894
_diffrn_reflns_theta_full        78.3270
_diffrn_reflns_theta_max         78.33
_diffrn_reflns_theta_min         2.93
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9848
_diffrn_measured_fraction_theta_max 0.9848
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00   1.00   0.50    0.50    --   -2.20  77.00 -30.00   64
  2  ω    -39.00  32.00   0.50    0.50    --   -2.20 -82.00 150.00  142
  3  ω      5.00  32.00   0.50    0.50    --   -2.20  77.00 -30.00   54
  4  ω    -20.00  91.00   0.50    0.50    --    2.20  38.00-150.00  222
  5  ω    -10.00  30.00   0.50    0.50    --    2.20  38.00  90.00   80
  6  ω    -29.00  92.00   0.50    0.50    --    2.20  19.00 -30.00  242
  7  ω    109.00 135.00   0.50    1.00    --  106.30  38.00 -90.00   52
  8  ω     22.00 105.00   0.50    1.00    --  106.30 -57.00  30.00  166
  9  ω     22.00 122.00   0.50    1.00    --  106.30 -82.00  30.00  200
 10  ω     34.00 130.00   0.50    1.00    --  106.30 -82.00 150.00  192
 11  ω     38.00  77.00   0.50    1.00    --  106.30 -82.00-120.00   78
 12  ω     83.00 135.00   0.50    1.00    --  106.30 -82.00-120.00  104
 13  ω    157.00 195.00   0.50    1.00    --  106.30  82.00 -60.00   76
 14  ω    138.00 196.00   0.50    1.00    --  106.30  38.00 -90.00  116
 15  ω     53.00 138.00   0.50    1.00    --  106.30 -77.00-150.00  170
 16  ω     91.00 117.00   0.50    1.00    --  106.30 -82.00  90.00   52
 17  ω     21.00  46.00   0.50    1.00    --  106.30 -82.00  90.00   50
 18  ω     89.00 115.00   0.50    1.00    --  106.30 -82.00 -30.00   52
 19  ω     34.00  73.00   0.50    1.00    --  106.30 -82.00 -30.00   78
 20  ω     79.00 196.00   0.50    1.00    --  106.30  19.00  30.00  234
 21  ω     77.00 192.00   0.50    1.00    --  106.30  19.00 -30.00  230
 22  ω     18.00 106.00   0.50    1.00    --  106.30 -38.00-180.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0150994000
_diffrn_orient_matrix_UB_12      -0.0757586000
_diffrn_orient_matrix_UB_13      -0.0102440000
_diffrn_orient_matrix_UB_21      0.0544604000
_diffrn_orient_matrix_UB_22      0.0145127000
_diffrn_orient_matrix_UB_23      -0.0594069000
_diffrn_orient_matrix_UB_31      0.1178541000
_diffrn_orient_matrix_UB_32      0.0030094000
_diffrn_orient_matrix_UB_33      0.0287949000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.974
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              25
_reflns_limit_k_min              -25
_reflns_limit_l_max              29
_reflns_limit_l_min              -29
_reflns_number_gt                11159
_reflns_number_total             11465
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.1853
_refine_diff_density_min         -0.1755
_refine_diff_density_rms         0.0301
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_d_res_high            0.7872
_refine_ls_d_res_low             15.0898
_refine_ls_goodness_of_fit_ref   1.0296
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    134
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.0296
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+0.7245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0777
_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
2.a Ternary CH refined with riding coordinates:
 C1'(H1'), C7(H7), C9(H9), C9'(H9'), C56(H56), C58(H58), C66(H66), C74(H74)
2.b Secondary CH2 refined with riding coordinates:
 C2'(H2'a,H2'b), C3'(H3'a,H3'b), C6'(H6'a,H6'b), C7'(H7'a,H7'b), C8(H8a,H8b),
 C10'(H10d,H10e), C15'(H15d,H15e), C57(H57a,H57b), C67(H67a,H67b), C68(H68a,
 H68b), C71(H71a,H71b), C72(H72a,H72b), C75(H75a,H75b), C80(H80a,H80b)
2.c Aromatic/amide H refined with riding coordinates:
 C5'(H5'), C70(H70)
2.d Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C12'(H12d,H12e,
 H12f), C13(H13a,H13b,H13c), C13'(H13d,H13e,H13f), C14(H14a,H14b,H14c),
 C14'(H14d,H14e,H14f), C15(H15a,H15b,H15c), C59(H59a,H59b,H59c), C60(H60a,H60b,
 H60c), C61(H61a,H61b,H61c), C62(H62a,H62b,H62c), C64(H64a,H64b,H64c), C65(H65a,
 H65b,H65c), C76(H76a,H76b,H76c), C78(H78a,H78b,H78c), C79(H79a,H79b,H79c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
O1 O 0.42592(6) 0.39379(4) 0.89394(3) 0.02112(15) Uani 1.000000 .
O2 O 0.61053(8) 0.19202(4) 0.90411(4) 0.02871(18) Uani 1.000000 .
O3 O 0.67005(6) 0.32940(3) 0.74230(3) 0.01844(14) Uani 1.000000 .
C1 C 0.62491(8) 0.32432(5) 0.79580(4) 0.01645(18) Uani 1.000000 .
C1' C 0.59512(9) 0.39408(5) 0.59193(4) 0.0206(2) Uani 1.000000 .
H1' H 0.52738(9) 0.41781(5) 0.60554(4) 0.0248(2) Uiso 1.000000 R
C2 C 0.66175(9) 0.25902(5) 0.82339(4) 0.01844(19) Uani 1.000000 .
C2' C 0.65279(10) 0.43606(6) 0.54471(4) 0.0246(2) Uani 1.000000 .
H2'a H 0.73265(10) 0.42441(6) 0.54358(4) 0.0295(3) Uiso 1.000000 R
H2'b H 0.62020(10) 0.42412(6) 0.50749(4) 0.0295(3) Uiso 1.000000 R
C3 C 0.60729(9) 0.24761(5) 0.88303(4) 0.0195(2) Uani 1.000000 .
C3' C 0.64227(10) 0.51217(6) 0.55281(5) 0.0267(2) Uani 1.000000 .
H3'a H 0.68974(10) 0.53444(6) 0.52436(5) 0.0320(3) Uiso 1.000000 R
H3'b H 0.56436(10) 0.52538(6) 0.54555(5) 0.0320(3) Uiso 1.000000 R
C4 C 0.55595(9) 0.30598(5) 0.91666(4) 0.0195(2) Uani 1.000000 .
C4' C 0.67626(9) 0.53557(5) 0.61285(5) 0.0224(2) Uani 1.000000 .
C5 C 0.50462(9) 0.35915(5) 0.87673(4) 0.01736(19) Uani 1.000000 .
C5' C 0.75832(9) 0.50319(5) 0.64086(5) 0.0207(2) Uani 1.000000 .
H5' H 0.80731(9) 0.47783(5) 0.61811(5) 0.0248(2) Uiso 1.000000 R
C6 C 0.55548(9) 0.37051(5) 0.81965(4) 0.01643(19) Uani 1.000000 .
C6' C 0.78096(9) 0.50284(5) 0.70471(4) 0.0198(2) Uani 1.000000 .
H6'a H 0.85708(9) 0.51902(5) 0.71241(4) 0.0238(2) Uiso 1.000000 R
H6'b H 0.72749(9) 0.53188(5) 0.72447(4) 0.0238(2) Uiso 1.000000 R
C7 C 0.52140(8) 0.43386(5) 0.78850(4) 0.01571(18) Uani 1.000000 .
H7 H 0.43860(8) 0.43678(5) 0.79142(4) 0.0189(2) Uiso 1.000000 R
C7' C 0.76817(8) 0.43052(5) 0.72653(4) 0.01783(19) Uani 1.000000 .
H7'a H 0.83313(8) 0.40509(5) 0.71302(4) 0.0214(2) Uiso 1.000000 R
H7'b H 0.77160(8) 0.43127(5) 0.76856(4) 0.0214(2) Uiso 1.000000 R
C8 C 0.56897(9) 0.49613(5) 0.81957(4) 0.01792(19) Uani 1.000000 .
H8a H 0.56540(9) 0.48851(5) 0.86107(4) 0.0215(2) Uiso 1.000000 R
H8b H 0.64830(9) 0.50097(5) 0.80920(4) 0.0215(2) Uiso 1.000000 R
C8' C 0.65973(9) 0.39222(5) 0.70866(4) 0.01638(18) Uani 1.000000 .
C9 C 0.50785(9) 0.56219(5) 0.80592(4) 0.0202(2) Uani 1.000000 .
H9 H 0.50828(9) 0.56879(5) 0.76381(4) 0.0242(2) Uiso 1.000000 R
C9' C 0.65932(9) 0.36344(5) 0.64593(4) 0.01811(19) Uani 1.000000 .
H9' H 0.73759(9) 0.35330(5) 0.63461(4) 0.0217(2) Uiso 1.000000 R
C10 C 0.38486(10) 0.56108(6) 0.82659(6) 0.0311(3) Uani 1.000000 .
H10a H 0.3432(2) 0.5283(4) 0.8049(3) 0.0466(4) Uiso 1.000000 GR
H10b H 0.38259(12) 0.5498(5) 0.86705(12) 0.0466(4) Uiso 1.000000 GR
H10c H 0.3515(3) 0.60445(15) 0.8209(4) 0.0466(4) Uiso 1.000000 GR
C10' C 0.58624(10) 0.29959(5) 0.63772(5) 0.0226(2) Uani 1.000000 .
H10d H 0.62903(10) 0.25823(5) 0.64081(5) 0.0271(3) Uiso 1.000000 R
H10e H 0.51941(10) 0.29832(5) 0.66224(5) 0.0271(3) Uiso 1.000000 R
C11 C 0.57152(11) 0.62022(6) 0.83401(6) 0.0306(3) Uani 1.000000 .
H11a H 0.5733(7) 0.6140(3) 0.87528(7) 0.0458(4) Uiso 1.000000 GR
H11b H 0.6477(3) 0.6217(3) 0.8193(3) 0.0458(4) Uiso 1.000000 GR
H11c H 0.5336(5) 0.66156(7) 0.8251(4) 0.0458(4) Uiso 1.000000 GR
C11' C 0.56126(10) 0.32076(6) 0.57468(5) 0.0256(2) Uani 1.000000 .
C12 C 0.79188(9) 0.25963(6) 0.83196(5) 0.0250(2) Uani 1.000000 .
H12a H 0.82859(9) 0.2611(5) 0.79482(5) 0.0374(3) Uiso 1.000000 GR
H12b H 0.81313(12) 0.2983(3) 0.8542(4) 0.0374(3) Uiso 1.000000 GR
H12c H 0.81469(13) 0.2198(2) 0.8522(4) 0.0374(3) Uiso 1.000000 GR
C12' C 0.44005(12) 0.31202(7) 0.55343(6) 0.0380(3) Uani 1.000000 .
H12d H 0.38852(13) 0.3302(5) 0.5816(2) 0.0570(4) Uiso 1.000000 GR
H12e H 0.4307(3) 0.3351(5) 0.5172(2) 0.0570(4) Uiso 1.000000 GR
H12f H 0.4244(3) 0.26522(8) 0.5481(5) 0.0570(4) Uiso 1.000000 GR
C13 C 0.62928(10) 0.19997(5) 0.78390(5) 0.0239(2) Uani 1.000000 .
H13a H 0.54852(12) 0.1993(3) 0.7785(3) 0.0359(3) Uiso 1.000000 GR
H13b H 0.6659(6) 0.2050(2) 0.74697(14) 0.0359(3) Uiso 1.000000 GR
H13c H 0.6531(7) 0.15872(6) 0.80153(19) 0.0359(3) Uiso 1.000000 GR
C13' C 0.64516(12) 0.28784(6) 0.53279(5) 0.0336(3) Uani 1.000000 .
H13d H 0.6364(6) 0.3071(4) 0.49490(11) 0.0504(4) Uiso 1.000000 GR
H13e H 0.72120(13) 0.2952(4) 0.5463(2) 0.0504(4) Uiso 1.000000 GR
H13f H 0.6305(6) 0.24057(10) 0.5309(3) 0.0504(4) Uiso 1.000000 GR
C14 C 0.46839(10) 0.28045(6) 0.96017(5) 0.0249(2) Uani 1.000000 .
H14a H 0.4393(6) 0.31744(8) 0.9822(3) 0.0374(3) Uiso 1.000000 GR
H14b H 0.4073(4) 0.2591(4) 0.93977(5) 0.0374(3) Uiso 1.000000 GR
H14c H 0.5035(2) 0.2488(3) 0.9858(2) 0.0374(3) Uiso 1.000000 GR
C14' C 0.60628(10) 0.59159(6) 0.63745(5) 0.0269(2) Uani 1.000000 .
H14d H 0.5293(2) 0.57685(16) 0.6421(4) 0.0403(3) Uiso 1.000000 GR
H14e H 0.6364(5) 0.6045(3) 0.6745(2) 0.0403(3) Uiso 1.000000 GR
H14f H 0.6084(7) 0.62923(18) 0.6115(2) 0.0403(3) Uiso 1.000000 GR
C15 C 0.65486(10) 0.34165(6) 0.94871(5) 0.0250(2) Uani 1.000000 .
H15a H 0.7025(4) 0.3639(4) 0.92095(6) 0.0375(3) Uiso 1.000000 GR
H15b H 0.62456(10) 0.3740(3) 0.9753(3) 0.0375(3) Uiso 1.000000 GR
H15c H 0.6987(5) 0.30911(8) 0.9697(3) 0.0375(3) Uiso 1.000000 GR
C15' C 0.54909(8) 0.42813(5) 0.72340(4) 0.01636(18) Uani 1.000000 .
H15d H 0.48727(8) 0.40466(5) 0.70447(4) 0.0196(2) Uiso 1.000000 R
H15e H 0.55215(8) 0.47294(5) 0.70718(4) 0.0196(2) Uiso 1.000000 R
O4 O -0.07038(7) 0.36513(4) 0.56385(3) 0.02455(16) Uani 1.000000 .
O5 O 0.08165(9) 0.57270(4) 0.56429(4) 0.0394(2) Uani 1.000000 .
O6 O 0.17232(6) 0.42978(3) 0.71629(3) 0.01786(14) Uani 1.000000 .
C50 C 0.12660(8) 0.43506(5) 0.66300(4) 0.01705(19) Uani 1.000000 .
C51 C 0.15943(9) 0.50200(5) 0.63706(5) 0.0208(2) Uani 1.000000 .
C53 C 0.05404(10) 0.45673(6) 0.54354(5) 0.0237(2) Uani 1.000000 .
C54 C 0.00645(9) 0.40064(5) 0.58200(4) 0.0197(2) Uani 1.000000 .
C55 C 0.05807(9) 0.38846(5) 0.63883(4) 0.01707(19) Uani 1.000000 .
C56 C 0.02256(8) 0.32547(5) 0.67022(4) 0.01555(18) Uani 1.000000 .
H56 H -0.06035(8) 0.32361(5) 0.66750(4) 0.0187(2) Uiso 1.000000 R
C57 C 0.06674(9) 0.26127(5) 0.64076(4) 0.01786(19) Uani 1.000000 .
H57a H 0.05592(9) 0.26540(5) 0.59921(4) 0.0214(2) Uiso 1.000000 R
H57b H 0.14761(9) 0.25759(5) 0.64787(4) 0.0214(2) Uiso 1.000000 R
C58 C 0.00895(10) 0.19674(5) 0.66146(5) 0.0218(2) Uani 1.000000 .
H58 H 0.01252(10) 0.19581(5) 0.70391(5) 0.0262(2) Uiso 1.000000 R
C59 C -0.11585(11) 0.19400(7) 0.64373(8) 0.0434(4) Uani 1.000000 .
H59a H -0.1560(2) 0.2305(3) 0.6615(4) 0.0651(5) Uiso 1.000000 GR
H59b H -0.12175(13) 0.1975(6) 0.60232(9) 0.0651(5) Uiso 1.000000 GR
H59c H -0.1482(3) 0.1523(3) 0.6563(5) 0.0651(5) Uiso 1.000000 GR
C60 C 0.07018(12) 0.13503(6) 0.63879(6) 0.0344(3) Uani 1.000000 .
H60a H 0.0649(7) 0.1338(3) 0.59726(7) 0.0516(4) Uiso 1.000000 GR
H60b H 0.1485(2) 0.1368(3) 0.6501(4) 0.0516(4) Uiso 1.000000 GR
H60c H 0.0358(6) 0.09551(6) 0.6547(4) 0.0516(4) Uiso 1.000000 GR
C61 C -0.03422(11) 0.48121(6) 0.50007(5) 0.0320(3) Uani 1.000000 .
H61a H -0.0621(6) 0.44389(10) 0.4780(3) 0.0480(4) Uiso 1.000000 GR
H61b H -0.0960(4) 0.5019(5) 0.52046(6) 0.0480(4) Uiso 1.000000 GR
H61c H -0.0001(3) 0.5133(4) 0.4744(3) 0.0480(4) Uiso 1.000000 GR
C62 C 0.15549(11) 0.42518(7) 0.51048(5) 0.0325(3) Uani 1.000000 .
H62a H 0.2073(4) 0.4056(5) 0.53777(6) 0.0487(4) Uiso 1.000000 GR
H62b H 0.12810(14) 0.3912(4) 0.4846(3) 0.0487(4) Uiso 1.000000 GR
H62c H 0.1939(5) 0.45928(12) 0.4886(4) 0.0487(4) Uiso 1.000000 GR
C63 C 0.09635(9) 0.51547(6) 0.58013(5) 0.0241(2) Uani 1.000000 .
C64 C 0.13150(10) 0.55816(5) 0.68037(5) 0.0268(2) Uani 1.000000 .
H64a H 0.0530(2) 0.5553(3) 0.6912(3) 0.0403(4) Uiso 1.000000 GR
H64b H 0.1781(6) 0.5534(3) 0.71424(18) 0.0403(4) Uiso 1.000000 GR
H64c H 0.1459(8) 0.60086(6) 0.66267(15) 0.0403(4) Uiso 1.000000 GR
C65 C 0.28862(9) 0.50419(6) 0.62470(6) 0.0300(3) Uani 1.000000 .
H65a H 0.32957(9) 0.4988(5) 0.66038(8) 0.0450(4) Uiso 1.000000 GR
H65b H 0.30840(17) 0.4686(3) 0.5986(4) 0.0450(4) Uiso 1.000000 GR
H65c H 0.30790(17) 0.5465(2) 0.6075(4) 0.0450(4) Uiso 1.000000 GR
C66 C 0.09564(9) 0.36407(5) 0.86591(4) 0.0185(2) Uani 1.000000 .
H66 H 0.03069(9) 0.33829(5) 0.85156(4) 0.0222(2) Uiso 1.000000 R
C67 C 0.15484(10) 0.32391(6) 0.91402(4) 0.0236(2) Uani 1.000000 .
H67a H 0.23421(10) 0.33666(6) 0.91523(4) 0.0283(3) Uiso 1.000000 R
H67b H 0.12130(10) 0.33584(6) 0.95102(4) 0.0283(3) Uiso 1.000000 R
C68 C 0.14696(11) 0.24783(6) 0.90623(5) 0.0276(2) Uani 1.000000 .
H68a H 0.19581(11) 0.22629(6) 0.93449(5) 0.0331(3) Uiso 1.000000 R
H68b H 0.06971(11) 0.23366(6) 0.91394(5) 0.0331(3) Uiso 1.000000 R
C69 C 0.18047(9) 0.22473(5) 0.84627(5) 0.0220(2) Uani 1.000000 .
C70 C 0.26199(9) 0.25720(5) 0.81790(5) 0.0208(2) Uani 1.000000 .
H70 H 0.31078(9) 0.28309(5) 0.84031(5) 0.0250(2) Uiso 1.000000 R
C71 C 0.28392(9) 0.25674(5) 0.75416(5) 0.0204(2) Uani 1.000000 .
H71a H 0.36019(9) 0.24086(5) 0.74637(5) 0.0245(2) Uiso 1.000000 R
H71b H 0.23061(9) 0.22723(5) 0.73480(5) 0.0245(2) Uiso 1.000000 R
C72 C 0.26979(8) 0.32879(5) 0.73196(4) 0.01747(19) Uani 1.000000 .
H72a H 0.33478(8) 0.35453(5) 0.74497(4) 0.0210(2) Uiso 1.000000 R
H72b H 0.27251(8) 0.32763(5) 0.68993(4) 0.0210(2) Uiso 1.000000 R
C73 C 0.16138(8) 0.36716(5) 0.74996(4) 0.01527(18) Uani 1.000000 .
C74 C 0.16023(9) 0.39587(5) 0.81261(4) 0.01682(19) Uani 1.000000 .
H74 H 0.23814(9) 0.40650(5) 0.82424(4) 0.0202(2) Uiso 1.000000 R
C75 C 0.08522(9) 0.45914(5) 0.82044(4) 0.0201(2) Uani 1.000000 .
H75a H 0.12752(9) 0.50081(5) 0.81918(4) 0.0241(2) Uiso 1.000000 R
H75b H 0.02068(9) 0.46071(5) 0.79438(4) 0.0241(2) Uiso 1.000000 R
C76 C -0.06932(10) 0.44078(6) 0.90009(5) 0.0267(2) Uani 1.000000 .
H76a H -0.08165(19) 0.4145(4) 0.9344(2) 0.0400(3) Uiso 1.000000 GR
H76b H -0.0885(2) 0.48667(8) 0.9078(4) 0.0400(3) Uiso 1.000000 GR
H76c H -0.11610(11) 0.4241(4) 0.86923(17) 0.0400(3) Uiso 1.000000 GR
C77 C 0.05479(9) 0.43623(5) 0.88243(4) 0.0210(2) Uani 1.000000 .
C78 C 0.13056(10) 0.47079(6) 0.92726(5) 0.0283(2) Uani 1.000000 .
H78a H 0.20868(11) 0.4653(4) 0.9165(2) 0.0424(4) Uiso 1.000000 GR
H78b H 0.1125(6) 0.51767(11) 0.9287(3) 0.0424(4) Uiso 1.000000 GR
H78c H 0.1180(6) 0.4511(3) 0.96471(9) 0.0424(4) Uiso 1.000000 GR
C79 C 0.11121(10) 0.16819(5) 0.82232(5) 0.0258(2) Uani 1.000000 .
H79a H 0.1421(5) 0.1544(3) 0.7857(2) 0.0386(3) Uiso 1.000000 GR
H79b H 0.1129(7) 0.13116(18) 0.8489(2) 0.0386(3) Uiso 1.000000 GR
H79c H 0.0343(2) 0.18276(15) 0.8171(4) 0.0386(3) Uiso 1.000000 GR
C80 C 0.05036(8) 0.33182(5) 0.73530(4) 0.01523(18) Uani 1.000000 .
H80a H -0.01113(8) 0.35585(5) 0.75398(4) 0.0183(2) Uiso 1.000000 R
H80b H 0.05259(8) 0.28717(5) 0.75189(4) 0.0183(2) Uiso 1.000000 R


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 C5 1.2230(13) . ?
O2 C3 1.2120(13) . ?
O3 C1 1.3474(12) . ?
O3 C8' 1.4793(11) . ?
C1 C2 1.5138(13) . ?
C1 C6 1.3497(14) . ?
C1' H1' 0.9800 . ?
C1' C2' 1.5327(15) . ?
C1' C9' 1.5801(14) . ?
C1' C11' 1.5680(15) . ?
C2 C3 1.5346(14) . ?
C2 C12 1.5466(15) . ?
C2 C13 1.5377(14) . ?
C2' H2'a 0.9700 . ?
C2' H2'b 0.9700 . ?
C2' C3' 1.5354(16) . ?
C3 C4 1.5246(14) . ?
C3' H3'a 0.9700 . ?
C3' H3'b 0.9700 . ?
C3' C4' 1.5150(16) . ?
C4 C5 1.5298(14) . ?
C4 C14 1.5268(14) . ?
C4 C15 1.5531(15) . ?
C4' C5' 1.3305(15) . ?
C4' C14' 1.5006(16) . ?
C5 C6 1.4640(14) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.4962(14) . ?
C6 C7 1.5085(13) . ?
C6' H6'a 0.9700 . ?
C6' H6'b 0.9700 . ?
C6' C7' 1.5359(14) . ?
C7 H7 0.9800 . ?
C7 C8 1.5402(13) . ?
C7 C15' 1.5406(13) . ?
C7' H7'a 0.9700 . ?
C7' H7'b 0.9700 . ?
C7' C8' 1.5451(14) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C9 1.5348(14) . ?
C8' C9' 1.5565(13) . ?
C8' C15' 1.5264(13) . ?
C9 H9 0.9800 . ?
C9 C10 1.5262(15) . ?
C9 C11 1.5244(15) . ?
C9' H9' 0.9800 . ?
C9' C10' 1.5497(14) . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C10' H10d 0.9700 . ?
C10' H10e 0.9700 . ?
C10' C11' 1.5421(15) . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C11' C12' 1.5205(17) . ?
C11' C13' 1.5306(17) . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C12' H12d 0.9600 . ?
C12' H12e 0.9600 . ?
C12' H12f 0.9600 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C13' H13d 0.9600 . ?
C13' H13e 0.9600 . ?
C13' H13f 0.9600 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C14' H14d 0.9600 . ?
C14' H14e 0.9600 . ?
C14' H14f 0.9600 . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C15' H15d 0.9700 . ?
C15' H15e 0.9700 . ?
O4 C54 1.2237(13) . ?
O5 C63 1.2115(14) . ?
O6 C50 1.3459(12) . ?
O6 C73 1.4767(11) . ?
C50 C51 1.5140(13) . ?
C50 C55 1.3521(14) . ?
C51 C63 1.5325(15) . ?
C51 C64 1.5367(16) . ?
C51 C65 1.5498(15) . ?
C53 C54 1.5344(14) . ?
C53 C61 1.5250(15) . ?
C53 C62 1.5516(16) . ?
C53 C63 1.5280(16) . ?
C54 C55 1.4651(14) . ?
C55 C56 1.5097(13) . ?
C56 H56 0.9800 . ?
C56 C57 1.5408(13) . ?
C56 C80 1.5412(13) . ?
C57 H57a 0.9700 . ?
C57 H57b 0.9700 . ?
C57 C58 1.5331(14) . ?
C58 H58 0.9800 . ?
C58 C59 1.5278(17) . ?
C58 C60 1.5201(15) . ?
C59 H59a 0.9600 . ?
C59 H59b 0.9600 . ?
C59 H59c 0.9600 . ?
C60 H60a 0.9600 . ?
C60 H60b 0.9600 . ?
C60 H60c 0.9600 . ?
C61 H61a 0.9600 . ?
C61 H61b 0.9600 . ?
C61 H61c 0.9600 . ?
C62 H62a 0.9600 . ?
C62 H62b 0.9600 . ?
C62 H62c 0.9600 . ?
C64 H64a 0.9600 . ?
C64 H64b 0.9600 . ?
C64 H64c 0.9600 . ?
C65 H65a 0.9600 . ?
C65 H65b 0.9600 . ?
C65 H65c 0.9600 . ?
C66 H66 0.9800 . ?
C66 C67 1.5363(15) . ?
C66 C74 1.5788(13) . ?
C66 C77 1.5654(14) . ?
C67 H67a 0.9700 . ?
C67 H67b 0.9700 . ?
C67 C68 1.5316(16) . ?
C68 H68a 0.9700 . ?
C68 H68b 0.9700 . ?
C68 C69 1.5099(15) . ?
C69 C70 1.3310(16) . ?
C69 C79 1.4983(15) . ?
C70 H70 0.9300 . ?
C70 C71 1.4923(14) . ?
C71 H71a 0.9700 . ?
C71 H71b 0.9700 . ?
C71 C72 1.5352(14) . ?
C72 H72a 0.9700 . ?
C72 H72b 0.9700 . ?
C72 C73 1.5465(13) . ?
C73 C74 1.5543(13) . ?
C73 C80 1.5246(13) . ?
C74 H74 0.9800 . ?
C74 C75 1.5519(14) . ?
C75 H75a 0.9700 . ?
C75 H75b 0.9700 . ?
C75 C77 1.5431(14) . ?
C76 H76a 0.9600 . ?
C76 H76b 0.9600 . ?
C76 H76c 0.9600 . ?
C76 C77 1.5212(15) . ?
C77 C78 1.5304(15) . ?
C78 H78a 0.9600 . ?
C78 H78b 0.9600 . ?
C78 H78c 0.9600 . ?
C79 H79a 0.9600 . ?
C79 H79b 0.9600 . ?
C79 H79c 0.9600 . ?
C80 H80a 0.9700 . ?
C80 H80b 0.9700 . ?

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
C8' O3 C1 120.75(7) . . ?
C2 C1 O3 109.65(8) . . ?
C6 C1 O3 124.13(9) . . ?
C6 C1 C2 126.20(9) . . ?
C2' C1' H1' 108.95(6) . . ?
C9' C1' H1' 108.95(5) . . ?
C9' C1' C2' 123.97(9) . . ?
C11' C1' H1' 108.95(6) . . ?
C11' C1' C2' 116.28(9) . . ?
C11' C1' C9' 87.75(8) . . ?
C3 C2 C1 112.60(8) . . ?
C12 C2 C1 109.36(8) . . ?
C12 C2 C3 107.55(8) . . ?
C13 C2 C1 109.84(8) . . ?
C13 C2 C3 108.24(8) . . ?
C13 C2 C12 109.18(9) . . ?
H2'a C2' C1' 108.58(6) . . ?
H2'b C2' C1' 108.58(6) . . ?
H2'b C2' H2'a 107.6 . . ?
C3' C2' C1' 114.74(9) . . ?
C3' C2' H2'a 108.58(6) . . ?
C3' C2' H2'b 108.58(6) . . ?
C2 C3 O2 118.82(9) . . ?
C4 C3 O2 120.51(9) . . ?
C4 C3 C2 120.57(8) . . ?
H3'a C3' C2' 108.93(6) . . ?
H3'b C3' C2' 108.93(6) . . ?
H3'b C3' H3'a 107.7 . . ?
C4' C3' C2' 113.25(9) . . ?
C4' C3' H3'a 108.93(6) . . ?
C4' C3' H3'b 108.93(6) . . ?
C5 C4 C3 112.38(8) . . ?
C14 C4 C3 110.35(9) . . ?
C14 C4 C5 111.08(9) . . ?
C15 C4 C3 107.11(9) . . ?
C15 C4 C5 105.39(8) . . ?
C15 C4 C14 110.35(9) . . ?
C5' C4' C3' 119.09(10) . . ?
C14' C4' C3' 115.44(10) . . ?
C14' C4' C5' 125.30(10) . . ?
C4 C5 O1 119.78(9) . . ?
C6 C5 O1 120.99(9) . . ?
C6 C5 C4 119.12(9) . . ?
H5' C5' C4' 116.22(7) . . ?
C6' C5' C4' 127.56(10) . . ?
C6' C5' H5' 116.22(6) . . ?
C5 C6 C1 120.59(9) . . ?
C7 C6 C1 122.68(9) . . ?
C7 C6 C5 116.66(8) . . ?
H6'a C6' C5' 110.10(6) . . ?
H6'b C6' C5' 110.10(6) . . ?
H6'b C6' H6'a 108.4 . . ?
C7' C6' C5' 108.02(8) . . ?
C7' C6' H6'a 110.10(5) . . ?
C7' C6' H6'b 110.10(5) . . ?
H7 C7 C6 106.41(5) . . ?
C8 C7 C6 110.97(8) . . ?
C8 C7 H7 106.41(5) . . ?
C15' C7 C6 110.20(8) . . ?
C15' C7 H7 106.41(5) . . ?
C15' C7 C8 115.85(8) . . ?
H7'a C7' C6' 107.98(5) . . ?
H7'b C7' C6' 107.98(5) . . ?
H7'b C7' H7'a 107.2 . . ?
C8' C7' C6' 117.29(8) . . ?
C8' C7' H7'a 107.98(5) . . ?
C8' C7' H7'b 107.98(5) . . ?
H8a C8 C7 108.46(5) . . ?
H8b C8 C7 108.46(5) . . ?
H8b C8 H8a 107.5 . . ?
C9 C8 C7 115.26(8) . . ?
C9 C8 H8a 108.46(5) . . ?
C9 C8 H8b 108.46(5) . . ?
C7' C8' O3 102.20(7) . . ?
C9' C8' O3 100.06(7) . . ?
C9' C8' C7' 115.66(8) . . ?
C15' C8' O3 110.57(8) . . ?
C15' C8' C7' 114.54(8) . . ?
C15' C8' C9' 112.17(8) . . ?
H9 C9 C8 108.44(5) . . ?
C10 C9 C8 111.68(9) . . ?
C10 C9 H9 108.44(6) . . ?
C11 C9 C8 109.53(9) . . ?
C11 C9 H9 108.44(6) . . ?
C11 C9 C10 110.24(9) . . ?
C8' C9' C1' 126.24(8) . . ?
H9' C9' C1' 108.72(5) . . ?
H9' C9' C8' 108.72(5) . . ?
C10' C9' C1' 87.46(8) . . ?
C10' C9' C8' 114.75(8) . . ?
C10' C9' H9' 108.72(6) . . ?
H10a C10 C9 109.5 . . ?
H10b C10 C9 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C9 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H10d C10' C9' 113.68(6) . . ?
H10e C10' C9' 113.68(6) . . ?
H10e C10' H10d 110.9 . . ?
C11' C10' C9' 89.77(8) . . ?
C11' C10' H10d 113.68(6) . . ?
C11' C10' H10e 113.68(6) . . ?
H11a C11 C9 109.5 . . ?
H11b C11 C9 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C9 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C10' C11' C1' 88.16(8) . . ?
C12' C11' C1' 115.34(10) . . ?
C12' C11' C10' 116.85(10) . . ?
C13' C11' C1' 113.34(10) . . ?
C13' C11' C10' 110.73(10) . . ?
C13' C11' C12' 110.77(10) . . ?
H12a C12 C2 109.5 . . ?
H12b C12 C2 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C2 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H12d C12' C11' 109.5 . . ?
H12e C12' C11' 109.5 . . ?
H12e C12' H12d 109.5 . . ?
H12f C12' C11' 109.5 . . ?
H12f C12' H12d 109.5 . . ?
H12f C12' H12e 109.5 . . ?
H13a C13 C2 109.5 . . ?
H13b C13 C2 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C2 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H13d C13' C11' 109.5 . . ?
H13e C13' C11' 109.5 . . ?
H13e C13' H13d 109.5 . . ?
H13f C13' C11' 109.5 . . ?
H13f C13' H13d 109.5 . . ?
H13f C13' H13e 109.5 . . ?
H14a C14 C4 109.5 . . ?
H14b C14 C4 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C4 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H14d C14' C4' 109.5 . . ?
H14e C14' C4' 109.5 . . ?
H14e C14' H14d 109.5 . . ?
H14f C14' C4' 109.5 . . ?
H14f C14' H14d 109.5 . . ?
H14f C14' H14e 109.5 . . ?
H15a C15 C4 109.5 . . ?
H15b C15 C4 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C4 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C8' C15' C7 115.64(8) . . ?
H15d C15' C7 108.37(5) . . ?
H15d C15' C8' 108.37(5) . . ?
H15e C15' C7 108.37(5) . . ?
H15e C15' C8' 108.37(5) . . ?
H15e C15' H15d 107.4 . . ?
C73 O6 C50 120.76(7) . . ?
C51 C50 O6 109.12(8) . . ?
C55 C50 O6 124.17(9) . . ?
C55 C50 C51 126.64(9) . . ?
C63 C51 C50 111.66(9) . . ?
C64 C51 C50 109.39(9) . . ?
C64 C51 C63 108.96(9) . . ?
C65 C51 C50 110.40(9) . . ?
C65 C51 C63 108.31(9) . . ?
C65 C51 C64 108.03(9) . . ?
C61 C53 C54 111.36(9) . . ?
C62 C53 C54 105.64(9) . . ?
C62 C53 C61 109.45(10) . . ?
C63 C53 C54 111.09(9) . . ?
C63 C53 C61 109.87(9) . . ?
C63 C53 C62 109.33(10) . . ?
C53 C54 O4 119.68(9) . . ?
C55 C54 O4 121.15(9) . . ?
C55 C54 C53 119.09(9) . . ?
C54 C55 C50 120.18(9) . . ?
C56 C55 C50 122.73(9) . . ?
C56 C55 C54 116.86(9) . . ?
H56 C56 C55 106.10(5) . . ?
C57 C56 C55 112.78(8) . . ?
C57 C56 H56 106.10(5) . . ?
C80 C56 C55 109.84(8) . . ?
C80 C56 H56 106.10(5) . . ?
C80 C56 C57 115.21(8) . . ?
H57a C57 C56 108.69(5) . . ?
H57b C57 C56 108.69(5) . . ?
H57b C57 H57a 107.6 . . ?
C58 C57 C56 114.27(8) . . ?
C58 C57 H57a 108.69(5) . . ?
C58 C57 H57b 108.69(6) . . ?
H58 C58 C57 107.93(5) . . ?
C59 C58 C57 111.99(10) . . ?
C59 C58 H58 107.93(8) . . ?
C60 C58 C57 111.25(9) . . ?
C60 C58 H58 107.93(7) . . ?
C60 C58 C59 109.65(10) . . ?
H59a C59 C58 109.5 . . ?
H59b C59 C58 109.5 . . ?
H59b C59 H59a 109.5 . . ?
H59c C59 C58 109.5 . . ?
H59c C59 H59a 109.5 . . ?
H59c C59 H59b 109.5 . . ?
H60a C60 C58 109.5 . . ?
H60b C60 C58 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C58 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?
H61a C61 C53 109.5 . . ?
H61b C61 C53 109.5 . . ?
H61b C61 H61a 109.5 . . ?
H61c C61 C53 109.5 . . ?
H61c C61 H61a 109.5 . . ?
H61c C61 H61b 109.5 . . ?
H62a C62 C53 109.5 . . ?
H62b C62 C53 109.5 . . ?
H62b C62 H62a 109.5 . . ?
H62c C62 C53 109.5 . . ?
H62c C62 H62a 109.5 . . ?
H62c C62 H62b 109.5 . . ?
C51 C63 O5 119.53(11) . . ?
C53 C63 O5 120.67(10) . . ?
C53 C63 C51 119.80(9) . . ?
H64a C64 C51 109.5 . . ?
H64b C64 C51 109.5 . . ?
H64b C64 H64a 109.5 . . ?
H64c C64 C51 109.5 . . ?
H64c C64 H64a 109.5 . . ?
H64c C64 H64b 109.5 . . ?
H65a C65 C51 109.5 . . ?
H65b C65 C51 109.5 . . ?
H65b C65 H65a 109.5 . . ?
H65c C65 C51 109.5 . . ?
H65c C65 H65a 109.5 . . ?
H65c C65 H65b 109.5 . . ?
C67 C66 H66 108.95(6) . . ?
C74 C66 H66 108.95(5) . . ?
C74 C66 C67 123.56(9) . . ?
C77 C66 H66 108.95(5) . . ?
C77 C66 C67 116.35(8) . . ?
C77 C66 C74 88.17(7) . . ?
H67a C67 C66 108.78(6) . . ?
H67b C67 C66 108.78(6) . . ?
H67b C67 H67a 107.7 . . ?
C68 C67 C66 113.89(9) . . ?
C68 C67 H67a 108.78(7) . . ?
C68 C67 H67b 108.78(6) . . ?
H68a C68 C67 108.93(6) . . ?
H68b C68 C67 108.93(7) . . ?
H68b C68 H68a 107.7 . . ?
C69 C68 C67 113.22(9) . . ?
C69 C68 H68a 108.93(6) . . ?
C69 C68 H68b 108.93(6) . . ?
C70 C69 C68 119.37(10) . . ?
C79 C69 C68 115.15(10) . . ?
C79 C69 C70 125.36(10) . . ?
H70 C70 C69 116.34(7) . . ?
C71 C70 C69 127.32(10) . . ?
C71 C70 H70 116.34(6) . . ?
H71a C71 C70 110.17(6) . . ?
H71b C71 C70 110.17(6) . . ?
H71b C71 H71a 108.5 . . ?
C72 C71 C70 107.69(8) . . ?
C72 C71 H71a 110.17(5) . . ?
C72 C71 H71b 110.17(5) . . ?
H72a C72 C71 107.89(5) . . ?
H72b C72 C71 107.89(5) . . ?
H72b C72 H72a 107.2 . . ?
C73 C72 C71 117.64(8) . . ?
C73 C72 H72a 107.89(5) . . ?
C73 C72 H72b 107.89(5) . . ?
C72 C73 O6 101.88(7) . . ?
C74 C73 O6 100.23(7) . . ?
C74 C73 C72 116.05(8) . . ?
C80 C73 O6 110.47(7) . . ?
C80 C73 C72 114.87(8) . . ?
C80 C73 C74 111.66(8) . . ?
C73 C74 C66 125.43(8) . . ?
H74 C74 C66 109.02(5) . . ?
H74 C74 C73 109.02(5) . . ?
C75 C74 C66 87.81(7) . . ?
C75 C74 C73 114.39(8) . . ?
C75 C74 H74 109.02(5) . . ?
H75a C75 C74 113.65(5) . . ?
H75b C75 C74 113.65(5) . . ?
H75b C75 H75a 110.9 . . ?
C77 C75 C74 89.95(8) . . ?
C77 C75 H75a 113.65(5) . . ?
C77 C75 H75b 113.65(6) . . ?
H76b C76 H76a 109.5 . . ?
H76c C76 H76a 109.5 . . ?
H76c C76 H76b 109.5 . . ?
C77 C76 H76a 109.5 . . ?
C77 C76 H76b 109.5 . . ?
C77 C76 H76c 109.5 . . ?
C75 C77 C66 88.60(7) . . ?
C76 C77 C66 114.58(9) . . ?
C76 C77 C75 116.99(9) . . ?
C78 C77 C66 113.54(9) . . ?
C78 C77 C75 110.89(9) . . ?
C78 C77 C76 110.70(9) . . ?
H78a C78 C77 109.5 . . ?
H78b C78 C77 109.5 . . ?
H78b C78 H78a 109.5 . . ?
H78c C78 C77 109.5 . . ?
H78c C78 H78a 109.5 . . ?
H78c C78 H78b 109.5 . . ?
H79a C79 C69 109.5 . . ?
H79b C79 C69 109.5 . . ?
H79b C79 H79a 109.5 . . ?
H79c C79 C69 109.5 . . ?
H79c C79 H79a 109.5 . . ?
H79c C79 H79b 109.5 . . ?
C73 C80 C56 115.88(8) . . ?
H80a C80 C56 108.31(5) . . ?
H80a C80 C73 108.31(5) . . ?
H80b C80 C56 108.31(5) . . ?
H80b C80 C73 108.31(5) . . ?
H80b C80 H80a 107.4 . . ?

_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 1.334
_oxdiff_exptl_absorpt_empirical_full_min 0.680
_chemical_name_common            'Rhodomentone A'
_chemical_compound_source        'Rhodomyrtus tomentosa (Ait.) Hassk.'
