# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

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

data_cu_zyh_hp13815_0m
_database_code_depnum_ccdc_archive 'CCDC 1828472'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-10-05 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         'C40 H62 O7'
_chemical_formula_sum            'C40 H62 O7'
_chemical_formula_weight         654.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   10.9940(2)
_cell_length_b                   17.4175(4)
_cell_length_c                   19.4407(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3722.66(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      70.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   0.5955
_exptl_transmission_factor_max   0.7533
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.619
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22719
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.407
_diffrn_reflns_theta_max         70.304
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6829
_reflns_number_gt                6760
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_max     0.942
_reflns_Friedel_fraction_full    0.974

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+0.7183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2878 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6829
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
C29 C 0.9534(3) 0.05085(18) 0.86529(15) 0.0368(7) Uani 1 1 d . . . . .
H29A H 0.9366 0.0707 0.8191 0.055 Uiso 1 1 calc R U . . .
H29B H 0.9266 -0.0027 0.8683 0.055 Uiso 1 1 calc R U . . .
H29C H 1.0410 0.0538 0.8744 0.055 Uiso 1 1 calc R U . . .
O1 O 0.54593(13) 0.44871(9) 0.82446(8) 0.0151(3) Uani 1 1 d . . . . .
O16 O 0.82485(14) 0.61812(8) 0.87285(8) 0.0140(3) Uani 1 1 d . . . . .
O3 O 0.95239(13) 0.45181(9) 0.89753(7) 0.0134(3) Uani 1 1 d . . . . .
O9 O 0.86114(14) 0.40730(9) 0.68053(8) 0.0157(3) Uani 1 1 d . . . . .
O22 O 1.06207(15) 0.56939(9) 0.82038(9) 0.0222(4) Uani 1 1 d . . . . .
H22 H 0.9965 0.5787 0.8409 0.033 Uiso 1 1 calc R U . . .
O10 O 0.53535(14) 0.38121(9) 0.66470(8) 0.0181(3) Uani 1 1 d . . . . .
C27 C 0.8864(2) 0.09785(13) 0.91720(12) 0.0181(4) Uani 1 1 d . . . . .
C26 C 0.8047(2) 0.15167(12) 0.90234(11) 0.0149(4) Uani 1 1 d . . . . .
H26 H 0.7693 0.1772 0.9406 0.018 Uiso 1 1 calc R U . . .
C25 C 0.7616(2) 0.17714(12) 0.83275(11) 0.0159(4) Uani 1 1 d . . . . .
H25A H 0.6780 0.1577 0.8253 0.019 Uiso 1 1 calc R U . . .
H25B H 0.8146 0.1542 0.7971 0.019 Uiso 1 1 calc R U . . .
C6 C 0.76183(18) 0.26526(11) 0.82420(11) 0.0115(4) Uani 1 1 d . . . . .
H6 H 0.7327 0.2877 0.8686 0.014 Uiso 1 1 calc R U . . .
C5 C 0.89262(18) 0.29258(12) 0.81369(11) 0.0122(4) Uani 1 1 d . . . . .
H5A H 0.9286 0.2639 0.7747 0.015 Uiso 1 1 calc R U . . .
H5B H 0.9404 0.2800 0.8554 0.015 Uiso 1 1 calc R U . . .
C4 C 0.90447(17) 0.37960(11) 0.79916(10) 0.0105(4) Uani 1 1 d . . . . .
C3 C 0.85980(18) 0.42933(11) 0.85724(10) 0.0097(4) Uani 1 1 d . . . . .
C2 C 0.74551(18) 0.45379(11) 0.86764(10) 0.0102(4) Uani 1 1 d . . . . .
C15 C 0.71150(19) 0.51272(12) 0.92142(10) 0.0125(4) Uani 1 1 d . . . . .
H15A H 0.7729 0.5126 0.9587 0.015 Uiso 1 1 calc R U . . .
H15B H 0.6317 0.4994 0.9417 0.015 Uiso 1 1 calc R U . . .
C16 C 0.70489(18) 0.59245(12) 0.88917(10) 0.0113(4) Uani 1 1 d . . . . .
H16 H 0.6579 0.5883 0.8453 0.014 Uiso 1 1 calc R U . . .
C17 C 0.6504(2) 0.65826(13) 0.93144(11) 0.0164(4) Uani 1 1 d . . . . .
C38 C 0.6937(2) 0.72621(13) 0.88667(12) 0.0184(5) Uani 1 1 d . . . . .
H38 H 0.6342 0.7307 0.8480 0.022 Uiso 1 1 calc R U . . .
C37 C 0.6965(2) 0.80430(15) 0.92199(16) 0.0316(6) Uani 1 1 d . . . . .
H37A H 0.6175 0.8134 0.9450 0.038 Uiso 1 1 calc R U . . .
H37B H 0.7606 0.8043 0.9577 0.038 Uiso 1 1 calc R U . . .
O37 O 0.71945(19) 0.86512(11) 0.87429(15) 0.0451(6) Uani 1 1 d . . . . .
H37 H 0.6533 0.8805 0.8576 0.068 Uiso 1 1 calc R U . . .
C7 C 0.67225(18) 0.29235(12) 0.76693(10) 0.0111(4) Uani 1 1 d . . . . .
C8 C 0.68933(18) 0.38192(11) 0.75470(10) 0.0094(4) Uani 1 1 d . . . . .
C1 C 0.65267(18) 0.42963(11) 0.81899(10) 0.0095(4) Uani 1 1 d . . . . .
C39 C 0.8161(2) 0.69906(13) 0.85398(12) 0.0182(5) Uani 1 1 d . . . . .
C19 C 0.5121(2) 0.65297(14) 0.93412(14) 0.0245(5) Uani 1 1 d . . . . .
H19A H 0.4800 0.6470 0.8874 0.037 Uiso 1 1 calc R U . . .
H19B H 0.4790 0.6999 0.9547 0.037 Uiso 1 1 calc R U . . .
H19C H 0.4883 0.6086 0.9620 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7032(3) 0.66063(15) 1.00454(12) 0.0292(6) Uani 1 1 d . . . . .
H18A H 0.6813 0.7093 1.0265 0.044 Uiso 1 1 calc R U . . .
H18B H 0.7920 0.6562 1.0023 0.044 Uiso 1 1 calc R U . . .
H18C H 0.6701 0.6179 1.0315 0.044 Uiso 1 1 calc R U . . .
C40 C 0.9303(2) 0.73764(14) 0.88127(16) 0.0291(6) Uani 1 1 d . . . . .
H40A H 0.9334 0.7322 0.9314 0.044 Uiso 1 1 calc R U . . .
H40B H 0.9290 0.7923 0.8692 0.044 Uiso 1 1 calc R U . . .
H40C H 1.0021 0.7134 0.8608 0.044 Uiso 1 1 calc R U . . .
C41 C 0.8122(3) 0.70439(15) 0.77561(13) 0.0281(6) Uani 1 1 d . . . . .
H41A H 0.8876 0.6835 0.7564 0.042 Uiso 1 1 calc R U . . .
H41B H 0.8036 0.7582 0.7618 0.042 Uiso 1 1 calc R U . . .
H41C H 0.7427 0.6749 0.7583 0.042 Uiso 1 1 calc R U . . .
C21 C 1.06852(19) 0.43928(12) 0.86253(11) 0.0142(4) Uani 1 1 d . . . . .
H21 H 1.1186 0.4014 0.8889 0.017 Uiso 1 1 calc R U . . .
C20 C 1.03653(19) 0.40636(12) 0.79178(11) 0.0146(4) Uani 1 1 d . . . . .
H20A H 1.0905 0.3628 0.7800 0.018 Uiso 1 1 calc R U . . .
H20B H 1.0438 0.4461 0.7556 0.018 Uiso 1 1 calc R U . . .
C9 C 0.82322(18) 0.39377(11) 0.73770(10) 0.0100(4) Uani 1 1 d . . . . .
C22 C 1.1334(2) 0.51730(13) 0.86062(13) 0.0181(5) Uani 1 1 d . . . . .
C23 C 1.1488(2) 0.54874(17) 0.93375(15) 0.0311(6) Uani 1 1 d . . . . .
H23A H 1.1974 0.5959 0.9323 0.047 Uiso 1 1 calc R U . . .
H23B H 1.1902 0.5104 0.9623 0.047 Uiso 1 1 calc R U . . .
H23C H 1.0687 0.5600 0.9534 0.047 Uiso 1 1 calc R U . . .
C24 C 1.2549(2) 0.50849(15) 0.82448(15) 0.0270(5) Uani 1 1 d . . . . .
H24A H 1.2414 0.4922 0.7768 0.040 Uiso 1 1 calc R U . . .
H24B H 1.3039 0.4698 0.8484 0.040 Uiso 1 1 calc R U . . .
H24C H 1.2979 0.5578 0.8248 0.040 Uiso 1 1 calc R U . . .
C10 C 0.61067(19) 0.41753(12) 0.69656(10) 0.0120(4) Uani 1 1 d . . . . .
C11 C 0.6299(2) 0.50243(12) 0.68096(11) 0.0156(4) Uani 1 1 d . . . . .
H11 H 0.6937 0.5234 0.7124 0.019 Uiso 1 1 calc R U . . .
C12 C 0.5116(2) 0.54738(14) 0.69112(13) 0.0243(5) Uani 1 1 d . . . . .
H12A H 0.4475 0.5249 0.6624 0.036 Uiso 1 1 calc R U . . .
H12B H 0.5242 0.6011 0.6778 0.036 Uiso 1 1 calc R U . . .
H12C H 0.4873 0.5449 0.7396 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6723(2) 0.51145(14) 0.60589(12) 0.0234(5) Uani 1 1 d . . . . .
H13A H 0.7500 0.4848 0.5996 0.035 Uiso 1 1 calc R U . . .
H13B H 0.6826 0.5661 0.5953 0.035 Uiso 1 1 calc R U . . .
H13C H 0.6113 0.4892 0.5750 0.035 Uiso 1 1 calc R U . . .
C31 C 0.53879(19) 0.27350(12) 0.78808(11) 0.0143(4) Uani 1 1 d . . . . .
H31A H 0.4847 0.3104 0.7644 0.017 Uiso 1 1 calc R U . . .
H31B H 0.5190 0.2218 0.7702 0.017 Uiso 1 1 calc R U . . .
C32 C 0.5066(2) 0.27484(14) 0.86531(12) 0.0172(4) Uani 1 1 d . . . . .
H32A H 0.5514 0.2334 0.8893 0.021 Uiso 1 1 calc R U . . .
H32B H 0.5322 0.3245 0.8854 0.021 Uiso 1 1 calc R U . . .
C33 C 0.37264(19) 0.26413(13) 0.87598(11) 0.0163(4) Uani 1 1 d . . . . .
H33 H 0.3201 0.2870 0.8430 0.020 Uiso 1 1 calc R U . . .
C34 C 0.31988(19) 0.22545(13) 0.92755(11) 0.0149(4) Uani 1 1 d . . . . .
C35 C 0.1841(2) 0.22032(16) 0.93318(13) 0.0248(5) Uani 1 1 d . . . . .
H35A H 0.1466 0.2500 0.8959 0.037 Uiso 1 1 calc R U . . .
H35B H 0.1580 0.2412 0.9776 0.037 Uiso 1 1 calc R U . . .
H35C H 0.1589 0.1665 0.9297 0.037 Uiso 1 1 calc R U . . .
C36 C 0.3909(2) 0.18709(14) 0.98388(11) 0.0195(5) Uani 1 1 d . . . . .
H36A H 0.4636 0.1629 0.9644 0.029 Uiso 1 1 calc R U . . .
H36B H 0.3402 0.1479 1.0060 0.029 Uiso 1 1 calc R U . . .
H36C H 0.4153 0.2255 1.0181 0.029 Uiso 1 1 calc R U . . .
C30 C 0.7012(2) 0.25047(12) 0.69885(11) 0.0151(4) Uani 1 1 d . . . . .
H30A H 0.6935 0.1949 0.7056 0.023 Uiso 1 1 calc R U . . .
H30B H 0.7844 0.2627 0.6845 0.023 Uiso 1 1 calc R U . . .
H30C H 0.6439 0.2672 0.6632 0.023 Uiso 1 1 calc R U . . .
C28 C 0.9182(2) 0.07918(15) 0.99060(13) 0.0253(5) Uani 1 1 d . . . . .
H28A H 0.8681 0.1103 1.0216 0.038 Uiso 1 1 calc R U . . .
H28B H 1.0044 0.0905 0.9987 0.038 Uiso 1 1 calc R U . . .
H28C H 0.9029 0.0246 0.9993 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C29 C27 1.494(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O1 C1 1.224(3) . ?
O16 C16 1.428(2) . ?
O16 C39 1.460(3) . ?
O3 C3 1.343(3) . ?
O3 C21 1.463(2) . ?
O9 C9 1.210(3) . ?
O22 C22 1.432(3) . ?
O22 H22 0.8400 . ?
O10 C10 1.212(3) . ?
C27 C26 1.330(3) . ?
C27 C28 1.505(3) . ?
C26 C25 1.501(3) . ?
C26 H26 0.9500 . ?
C25 C6 1.544(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C6 C5 1.528(3) . ?
C6 C7 1.560(3) . ?
C6 H6 1.0000 . ?
C5 C4 1.547(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 C3 1.505(3) . ?
C4 C9 1.512(3) . ?
C4 C20 1.532(3) . ?
C3 C2 1.342(3) . ?
C2 C1 1.454(3) . ?
C2 C15 1.512(3) . ?
C15 C16 1.525(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.533(3) . ?
C16 H16 1.0000 . ?
C17 C19 1.524(3) . ?
C17 C18 1.536(3) . ?
C17 C38 1.545(3) . ?
C38 C37 1.524(3) . ?
C38 C39 1.561(3) . ?
C38 H38 1.0000 . ?
C37 O37 1.430(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
O37 H37 0.8400 . ?
C7 C30 1.544(3) . ?
C7 C31 1.559(3) . ?
C7 C8 1.589(3) . ?
C8 C9 1.523(3) . ?
C8 C10 1.553(3) . ?
C8 C1 1.554(3) . ?
C39 C40 1.520(3) . ?
C39 C41 1.527(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C21 C20 1.531(3) . ?
C21 C22 1.535(3) . ?
C21 H21 1.0000 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 C24 1.517(3) . ?
C22 C23 1.533(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C10 C11 1.524(3) . ?
C11 C12 1.531(3) . ?
C11 C13 1.540(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C31 C32 1.543(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.499(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.340(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.500(3) . ?
C34 C36 1.502(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 O16 C39 107.29(15) . . ?
C3 O3 C21 110.29(16) . . ?
C22 O22 H22 109.5 . . ?
C26 C27 C29 124.9(2) . . ?
C26 C27 C28 121.0(2) . . ?
C29 C27 C28 114.1(2) . . ?
C27 C26 C25 128.2(2) . . ?
C27 C26 H26 115.9 . . ?
C25 C26 H26 115.9 . . ?
C26 C25 C6 112.97(18) . . ?
C26 C25 H25A 109.0 . . ?
C6 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C6 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C5 C6 C25 109.01(16) . . ?
C5 C6 C7 113.86(17) . . ?
C25 C6 C7 112.12(16) . . ?
C5 C6 H6 107.2 . . ?
C25 C6 H6 107.2 . . ?
C7 C6 H6 107.2 . . ?
C6 C5 C4 114.12(16) . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C3 C4 C9 107.82(16) . . ?
C3 C4 C20 101.80(16) . . ?
C9 C4 C20 115.87(17) . . ?
C3 C4 C5 113.53(16) . . ?
C9 C4 C5 104.74(16) . . ?
C20 C4 C5 113.27(17) . . ?
C2 C3 O3 121.96(19) . . ?
C2 C3 C4 126.94(18) . . ?
O3 C3 C4 110.97(17) . . ?
C3 C2 C1 117.87(18) . . ?
C3 C2 C15 123.44(18) . . ?
C1 C2 C15 118.21(18) . . ?
C2 C15 C16 110.22(16) . . ?
C2 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C2 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
O16 C16 C15 109.41(16) . . ?
O16 C16 C17 104.25(17) . . ?
C15 C16 C17 118.63(17) . . ?
O16 C16 H16 108.0 . . ?
C15 C16 H16 108.0 . . ?
C17 C16 H16 108.0 . . ?
C19 C17 C16 111.30(19) . . ?
C19 C17 C18 110.3(2) . . ?
C16 C17 C18 111.60(18) . . ?
C19 C17 C38 111.94(19) . . ?
C16 C17 C38 98.64(17) . . ?
C18 C17 C38 112.6(2) . . ?
C37 C38 C17 115.9(2) . . ?
C37 C38 C39 115.9(2) . . ?
C17 C38 C39 105.27(17) . . ?
C37 C38 H38 106.4 . . ?
C17 C38 H38 106.4 . . ?
C39 C38 H38 106.4 . . ?
O37 C37 C38 111.9(2) . . ?
O37 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
O37 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C37 O37 H37 109.5 . . ?
C30 C7 C31 108.68(17) . . ?
C30 C7 C6 109.81(17) . . ?
C31 C7 C6 110.02(16) . . ?
C30 C7 C8 108.12(16) . . ?
C31 C7 C8 110.95(16) . . ?
C6 C7 C8 109.22(16) . . ?
C9 C8 C10 109.04(16) . . ?
C9 C8 C1 110.66(16) . . ?
C10 C8 C1 103.14(15) . . ?
C9 C8 C7 106.25(16) . . ?
C10 C8 C7 115.81(16) . . ?
C1 C8 C7 111.96(15) . . ?
O1 C1 C2 122.54(19) . . ?
O1 C1 C8 117.62(18) . . ?
C2 C1 C8 119.73(17) . . ?
O16 C39 C40 106.54(18) . . ?
O16 C39 C41 108.14(19) . . ?
C40 C39 C41 110.2(2) . . ?
O16 C39 C38 104.30(17) . . ?
C40 C39 C38 115.8(2) . . ?
C41 C39 C38 111.3(2) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C21 C20 105.85(16) . . ?
O3 C21 C22 106.53(17) . . ?
C20 C21 C22 114.62(18) . . ?
O3 C21 H21 109.9 . . ?
C20 C21 H21 109.9 . . ?
C22 C21 H21 109.9 . . ?
C21 C20 C4 104.33(17) . . ?
C21 C20 H20A 110.9 . . ?
C4 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C4 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
O9 C9 C4 123.64(18) . . ?
O9 C9 C8 123.97(18) . . ?
C4 C9 C8 112.18(16) . . ?
O22 C22 C24 107.0(2) . . ?
O22 C22 C23 109.9(2) . . ?
C24 C22 C23 111.6(2) . . ?
O22 C22 C21 108.65(17) . . ?
C24 C22 C21 109.31(18) . . ?
C23 C22 C21 110.2(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O10 C10 C11 119.96(19) . . ?
O10 C10 C8 122.95(19) . . ?
C11 C10 C8 117.08(17) . . ?
C10 C11 C12 110.64(18) . . ?
C10 C11 C13 109.24(18) . . ?
C12 C11 C13 109.10(19) . . ?
C10 C11 H11 109.3 . . ?
C12 C11 H11 109.3 . . ?
C13 C11 H11 109.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C32 C31 C7 117.99(17) . . ?
C32 C31 H31A 107.8 . . ?
C7 C31 H31A 107.8 . . ?
C32 C31 H31B 107.8 . . ?
C7 C31 H31B 107.8 . . ?
H31A C31 H31B 107.1 . . ?
C33 C32 C31 110.99(18) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 126.3(2) . . ?
C34 C33 H33 116.9 . . ?
C32 C33 H33 116.9 . . ?
C33 C34 C35 121.0(2) . . ?
C33 C34 C36 123.0(2) . . ?
C35 C34 C36 116.0(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C7 C30 H30A 109.5 . . ?
C7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C29 C27 C26 C25 0.1(4) . . . . ?
C28 C27 C26 C25 -179.5(2) . . . . ?
C27 C26 C25 C6 -131.7(2) . . . . ?
C26 C25 C6 C5 75.9(2) . . . . ?
C26 C25 C6 C7 -157.11(17) . . . . ?
C25 C6 C5 C4 175.79(17) . . . . ?
C7 C6 C5 C4 49.8(2) . . . . ?
C6 C5 C4 C3 62.1(2) . . . . ?
C6 C5 C4 C9 -55.2(2) . . . . ?
C6 C5 C4 C20 177.59(17) . . . . ?
C21 O3 C3 C2 -160.66(19) . . . . ?
C21 O3 C3 C4 15.6(2) . . . . ?
C9 C4 C3 C2 28.3(3) . . . . ?
C20 C4 C3 C2 150.7(2) . . . . ?
C5 C4 C3 C2 -87.2(2) . . . . ?
C9 C4 C3 O3 -147.73(16) . . . . ?
C20 C4 C3 O3 -25.4(2) . . . . ?
C5 C4 C3 O3 96.7(2) . . . . ?
O3 C3 C2 C1 176.65(17) . . . . ?
C4 C3 C2 C1 1.0(3) . . . . ?
O3 C3 C2 C15 4.7(3) . . . . ?
C4 C3 C2 C15 -170.94(19) . . . . ?
C3 C2 C15 C16 95.9(2) . . . . ?
C1 C2 C15 C16 -76.0(2) . . . . ?
C39 O16 C16 C15 -169.98(16) . . . . ?
C39 O16 C16 C17 -42.1(2) . . . . ?
C2 C15 C16 O16 -71.3(2) . . . . ?
C2 C15 C16 C17 169.41(17) . . . . ?
O16 C16 C17 C19 161.89(18) . . . . ?
C15 C16 C17 C19 -76.2(2) . . . . ?
O16 C16 C17 C18 -74.4(2) . . . . ?
C15 C16 C17 C18 47.6(3) . . . . ?
O16 C16 C17 C38 44.18(18) . . . . ?
C15 C16 C17 C38 166.14(18) . . . . ?
C19 C17 C38 C37 82.8(2) . . . . ?
C16 C17 C38 C37 -159.99(19) . . . . ?
C18 C17 C38 C37 -42.2(3) . . . . ?
C19 C17 C38 C39 -147.74(19) . . . . ?
C16 C17 C38 C39 -30.5(2) . . . . ?
C18 C17 C38 C39 87.3(2) . . . . ?
C17 C38 C37 O37 -171.03(19) . . . . ?
C39 C38 C37 O37 64.9(3) . . . . ?
C5 C6 C7 C30 69.7(2) . . . . ?
C25 C6 C7 C30 -54.6(2) . . . . ?
C5 C6 C7 C31 -170.70(17) . . . . ?
C25 C6 C7 C31 65.0(2) . . . . ?
C5 C6 C7 C8 -48.7(2) . . . . ?
C25 C6 C7 C8 -173.04(16) . . . . ?
C30 C7 C8 C9 -63.4(2) . . . . ?
C31 C7 C8 C9 177.47(16) . . . . ?
C6 C7 C8 C9 56.0(2) . . . . ?
C30 C7 C8 C10 57.8(2) . . . . ?
C31 C7 C8 C10 -61.3(2) . . . . ?
C6 C7 C8 C10 177.25(16) . . . . ?
C30 C7 C8 C1 175.65(16) . . . . ?
C31 C7 C8 C1 56.6(2) . . . . ?
C6 C7 C8 C1 -64.9(2) . . . . ?
C3 C2 C1 O1 179.62(19) . . . . ?
C15 C2 C1 O1 -8.0(3) . . . . ?
C3 C2 C1 C8 -4.3(3) . . . . ?
C15 C2 C1 C8 168.09(17) . . . . ?
C9 C8 C1 O1 154.00(18) . . . . ?
C10 C8 C1 O1 37.5(2) . . . . ?
C7 C8 C1 O1 -87.7(2) . . . . ?
C9 C8 C1 C2 -22.3(2) . . . . ?
C10 C8 C1 C2 -138.81(18) . . . . ?
C7 C8 C1 C2 96.0(2) . . . . ?
C16 O16 C39 C40 143.86(19) . . . . ?
C16 O16 C39 C41 -97.7(2) . . . . ?
C16 O16 C39 C38 20.8(2) . . . . ?
C37 C38 C39 O16 137.2(2) . . . . ?
C17 C38 C39 O16 7.8(2) . . . . ?
C37 C38 C39 C40 20.5(3) . . . . ?
C17 C38 C39 C40 -109.0(2) . . . . ?
C37 C38 C39 C41 -106.4(2) . . . . ?
C17 C38 C39 C41 124.1(2) . . . . ?
C3 O3 C21 C20 1.2(2) . . . . ?
C3 O3 C21 C22 123.59(18) . . . . ?
O3 C21 C20 C4 -16.6(2) . . . . ?
C22 C21 C20 C4 -133.73(18) . . . . ?
C3 C4 C20 C21 24.2(2) . . . . ?
C9 C4 C20 C21 140.89(17) . . . . ?
C5 C4 C20 C21 -98.03(19) . . . . ?
C3 C4 C9 O9 131.0(2) . . . . ?
C20 C4 C9 O9 17.7(3) . . . . ?
C5 C4 C9 O9 -107.8(2) . . . . ?
C3 C4 C9 C8 -54.2(2) . . . . ?
C20 C4 C9 C8 -167.44(17) . . . . ?
C5 C4 C9 C8 67.0(2) . . . . ?
C10 C8 C9 O9 -20.0(3) . . . . ?
C1 C8 C9 O9 -132.7(2) . . . . ?
C7 C8 C9 O9 105.5(2) . . . . ?
C10 C8 C9 C4 165.22(16) . . . . ?
C1 C8 C9 C4 52.4(2) . . . . ?
C7 C8 C9 C4 -69.3(2) . . . . ?
O3 C21 C22 O22 -63.2(2) . . . . ?
C20 C21 C22 O22 53.5(2) . . . . ?
O3 C21 C22 C24 -179.72(19) . . . . ?
C20 C21 C22 C24 -63.0(2) . . . . ?
O3 C21 C22 C23 57.3(2) . . . . ?
C20 C21 C22 C23 173.99(19) . . . . ?
C9 C8 C10 O10 123.9(2) . . . . ?
C1 C8 C10 O10 -118.4(2) . . . . ?
C7 C8 C10 O10 4.2(3) . . . . ?
C9 C8 C10 C11 -57.1(2) . . . . ?
C1 C8 C10 C11 60.6(2) . . . . ?
C7 C8 C10 C11 -176.80(17) . . . . ?
O10 C10 C11 C12 58.5(3) . . . . ?
C8 C10 C11 C12 -120.5(2) . . . . ?
O10 C10 C11 C13 -61.6(3) . . . . ?
C8 C10 C11 C13 119.4(2) . . . . ?
C30 C7 C31 C32 151.94(19) . . . . ?
C6 C7 C31 C32 31.7(3) . . . . ?
C8 C7 C31 C32 -89.3(2) . . . . ?
C7 C31 C32 C33 173.72(19) . . . . ?
C31 C32 C33 C34 143.9(2) . . . . ?
C32 C33 C34 C35 178.7(2) . . . . ?
C32 C33 C34 C36 0.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C40 H40B O37 0.98 2.63 3.212(3) 118.2 .
O37 H37 O10 0.84 2.12 2.916(3) 158.1 3_656
O22 H22 O16 0.84 2.10 2.926(2) 167.0 .
C40 H40B O37 0.98 2.63 3.212(3) 118.2 .
O37 H37 O10 0.84 2.12 2.916(3) 158.1 3_656
O22 H22 O16 0.84 2.10 2.926(2) 167.0 .
C40 H40B O37 0.98 2.63 3.212(3) 118.2 .
O37 H37 O10 0.84 2.12 2.916(3) 158.1 3_656
O22 H22 O16 0.84 2.10 2.926(2) 167.0 .
C40 H40B O37 0.98 2.63 3.212(3) 118.2 .
O37 H37 O10 0.84 2.12 2.916(3) 158.1 3_656
O22 H22 O16 0.84 2.10 2.926(2) 167.0 .
O22 H22 O16 0.84 2.10 2.926(2) 167.0 .
O37 H37 O10 0.84 2.12 2.916(3) 158.1 3_656
C40 H40B O37 0.98 2.63 3.212(3) 118.2 .
O22 H22 O16 0.84 2.10 2.926(2) 167.0 .
O37 H37 O10 0.84 2.12 2.916(3) 158.1 3_656
C40 H40B O37 0.98 2.63 3.212(3) 118.2 .
O22 H22 O16 0.84 2.10 2.926(2) 167.0 .
O37 H37 O10 0.84 2.12 2.916(3) 158.1 3_656
C40 H40B O37 0.98 2.63 3.212(3) 118.2 .
O22 H22 O16 0.84 2.10 2.926(2) 167.0 .
O37 H37 O10 0.84 2.12 2.916(3) 158.1 3_656
C40 H40B O37 0.98 2.63 3.212(3) 118.2 .

_refine_diff_density_max         0.222
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.058



