# Electronic Supplementary Material (ESI) for ChemComm.
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1835492'
_audit_update_record             
;
2018-04-08 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 O5'
_chemical_formula_weight         370.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   7.0443(3)
_cell_length_b                   24.1240(10)
_cell_length_c                   11.1252(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1940(10)
_cell_angle_gamma                90.00
_cell_volume                     1866.29(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9648
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21786
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6555
_reflns_number_gt                5749
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0306P)²+0.4475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.4(7)
_chemical_absolute_configuration .
_refine_ls_number_reflns         6555
_refine_ls_number_parameters     487
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.8434(2) 0.26678(7) 0.65429(15) 0.0404(4) Uani 1 1 d . . .
O7 O 0.7381(2) 0.16058(7) 0.78150(14) 0.0442(4) Uani 1 1 d . . .
O8 O 0.6865(2) 0.24622(6) 0.47013(13) 0.0299(3) Uani 1 1 d . . .
O9 O 0.4397(2) 0.11413(6) 0.52544(13) 0.0280(3) Uani 1 1 d . . .
C29 C 0.1038(4) 0.45781(10) 0.4676(2) 0.0497(7) Uani 1 1 d . . .
H29A H 0.1731 0.4936 0.4694 0.060 Uiso 1 1 calc R . .
H29B H 0.0480 0.4549 0.5436 0.060 Uiso 1 1 calc R . .
C23 C -0.0227(4) 0.47360(9) 0.2460(2) 0.0402(6) Uani 1 1 d . . .
H23A H 0.1028 0.4847 0.2352 0.048 Uiso 1 1 calc R . .
C24 C -0.1698(4) 0.47349(10) 0.1480(2) 0.0468(7) Uani 1 1 d . . .
H24A H -0.1448 0.4842 0.0698 0.056 Uiso 1 1 calc R . .
C25 C -0.3523(4) 0.45793(11) 0.1628(3) 0.0509(7) Uani 1 1 d . . .
H25A H -0.4530 0.4580 0.0949 0.061 Uiso 1 1 calc R . .
C26 C -0.3896(4) 0.44232(11) 0.2745(3) 0.0495(7) Uani 1 1 d . . .
H26A H -0.5158 0.4315 0.2846 0.059 Uiso 1 1 calc R . .
C27 C -0.2416(4) 0.44230(10) 0.3738(2) 0.0417(6) Uani 1 1 d . . .
H27A H -0.2677 0.4316 0.4517 0.050 Uiso 1 1 calc R . .
C28 C -0.0572(3) 0.45762(9) 0.3602(2) 0.0344(5) Uani 1 1 d . . .
O10 O 0.2378(2) 0.41354(6) 0.46395(15) 0.0409(4) Uani 1 1 d . . .
C30 C 0.1712(3) 0.36203(9) 0.5034(2) 0.0309(5) Uani 1 1 d . . .
H30A H 0.0478 0.3519 0.4524 0.037 Uiso 1 1 calc R . .
H30B H 0.1499 0.3650 0.5890 0.037 Uiso 1 1 calc R . .
C31 C 0.3208(3) 0.31845(8) 0.4926(2) 0.0283(5) Uani 1 1 d . . .
H31A H 0.4361 0.3254 0.5543 0.034 Uiso 1 1 calc R . .
H31B H 0.3596 0.3207 0.4111 0.034 Uiso 1 1 calc R . .
C32 C 0.2424(3) 0.26061(8) 0.51135(19) 0.0254(4) Uani 1 1 d . . .
H32A H 0.1355 0.2531 0.4441 0.030 Uiso 1 1 calc R . .
H32B H 0.1877 0.2608 0.5880 0.030 Uiso 1 1 calc R . .
C33 C 0.3873(3) 0.21229(8) 0.51731(17) 0.0217(4) Uani 1 1 d . . .
C34 C 0.2879(3) 0.15533(8) 0.50873(18) 0.0235(4) Uani 1 1 d . . .
C35 C 0.1587(3) 0.14114(9) 0.3897(2) 0.0309(5) Uani 1 1 d . . .
H35A H 0.2349 0.1274 0.3284 0.037 Uiso 1 1 calc R . .
H35B H 0.0831 0.1738 0.3562 0.037 Uiso 1 1 calc R . .
C36 C 0.0272(4) 0.09554(10) 0.4264(2) 0.0428(6) Uani 1 1 d . . .
H36A H -0.0911 0.0918 0.3656 0.051 Uiso 1 1 calc R . .
H36B H 0.0943 0.0594 0.4358 0.051 Uiso 1 1 calc R . .
C37 C -0.0185(3) 0.11634(10) 0.5477(2) 0.0394(6) Uani 1 1 d . . .
H37A H -0.0569 0.0852 0.5967 0.047 Uiso 1 1 calc R . .
H37B H -0.1243 0.1438 0.5348 0.047 Uiso 1 1 calc R . .
C38 C 0.1682(3) 0.14327(9) 0.61204(19) 0.0287(5) Uani 1 1 d . . .
H38A H 0.1399 0.1784 0.6536 0.034 Uiso 1 1 calc R . .
C39 C 0.3008(3) 0.10559(9) 0.6996(2) 0.0369(6) Uani 1 1 d . . .
H39A H 0.3106 0.1188 0.7847 0.044 Uiso 1 1 calc R . .
H39B H 0.2537 0.0669 0.6948 0.044 Uiso 1 1 calc R . .
C40 C 0.4929(3) 0.11018(9) 0.65498(19) 0.0306(5) Uani 1 1 d . . .
H40A H 0.5723 0.0762 0.6774 0.037 Uiso 1 1 calc R . .
C41 C 0.6046(3) 0.16156(9) 0.69853(18) 0.0287(5) Uani 1 1 d . . .
C42 C 0.5398(3) 0.21641(8) 0.63406(17) 0.0231(4) Uani 1 1 d . . .
H42A H 0.4874 0.2409 0.6935 0.028 Uiso 1 1 calc R . .
C43 C 0.7071(3) 0.24565(9) 0.59343(19) 0.0267(5) Uani 1 1 d . . .
C44 C 0.5136(3) 0.21680(9) 0.41741(18) 0.0260(5) Uani 1 1 d . . .
H44A H 0.5462 0.1794 0.3901 0.031 Uiso 1 1 calc R . .
H44B H 0.4451 0.2374 0.3465 0.031 Uiso 1 1 calc R . .
O1 O 0.4040(2) 0.32011(7) -0.20383(14) 0.0370(4) Uani 1 1 d . . .
O2 O 0.3571(3) 0.20612(7) -0.09697(15) 0.0450(4) Uani 1 1 d . . .
O3 O 0.3328(2) 0.36721(6) -0.04507(13) 0.0295(3) Uani 1 1 d . . .
O4 O 0.17567(19) 0.25607(6) 0.15283(12) 0.0251(3) Uani 1 1 d . . .
C7 C -0.4249(3) 0.49506(9) -0.3304(2) 0.0351(5) Uani 1 1 d . . .
H7A H -0.5189 0.4690 -0.3756 0.042 Uiso 1 1 calc R . .
H7B H -0.4013 0.5250 -0.3870 0.042 Uiso 1 1 calc R . .
C1 C -0.4027(5) 0.55666(11) -0.1470(2) 0.0522(7) Uani 1 1 d . . .
H1A H -0.2762 0.5662 -0.1588 0.063 Uiso 1 1 calc R . .
C2 C -0.4783(6) 0.57958(11) -0.0510(3) 0.0667(10) Uani 1 1 d . . .
H2A H -0.4032 0.6047 0.0027 0.080 Uiso 1 1 calc R . .
C3 C -0.6620(6) 0.56631(12) -0.0328(3) 0.0650(9) Uani 1 1 d . . .
H3A H -0.7141 0.5823 0.0328 0.078 Uiso 1 1 calc R . .
C4 C -0.7684(5) 0.52987(14) -0.1101(3) 0.0586(8) Uani 1 1 d . . .
H4A H -0.8949 0.5204 -0.0981 0.070 Uiso 1 1 calc R . .
C5 C -0.6926(4) 0.50671(10) -0.2058(2) 0.0420(6) Uani 1 1 d . . .
H5A H -0.7678 0.4813 -0.2585 0.050 Uiso 1 1 calc R . .
C6 C -0.5097(3) 0.51988(9) -0.2259(2) 0.0332(5) Uani 1 1 d . . .
O5 O -0.2487(2) 0.46630(6) -0.29039(14) 0.0374(4) Uani 1 1 d . . .
C8 C -0.2825(3) 0.41741(9) -0.2259(2) 0.0353(5) Uani 1 1 d . . .
H8A H -0.3589 0.3909 -0.2820 0.042 Uiso 1 1 calc R . .
H8B H -0.3570 0.4267 -0.1604 0.042 Uiso 1 1 calc R . .
C9 C -0.0945(3) 0.39108(9) -0.1716(2) 0.0304(5) Uani 1 1 d . . .
H9A H -0.0051 0.4199 -0.1326 0.037 Uiso 1 1 calc R . .
H9B H -0.0351 0.3733 -0.2367 0.037 Uiso 1 1 calc R . .
C10 C -0.1288(3) 0.34777(9) -0.07726(19) 0.0269(5) Uani 1 1 d . . .
H10A H -0.2134 0.3186 -0.1193 0.032 Uiso 1 1 calc R . .
H10B H -0.1995 0.3658 -0.0178 0.032 Uiso 1 1 calc R . .
C11 C 0.0498(3) 0.31965(8) -0.00665(18) 0.0235(4) Uani 1 1 d . . .
C12 C -0.0009(3) 0.28333(9) 0.09756(18) 0.0241(4) Uani 1 1 d . . .
C13 C -0.0860(3) 0.31548(10) 0.19550(18) 0.0316(5) Uani 1 1 d . . .
H13A H -0.0116 0.3084 0.2773 0.038 Uiso 1 1 calc R . .
H13B H -0.0865 0.3558 0.1791 0.038 Uiso 1 1 calc R . .
C14 C -0.2911(4) 0.29338(11) 0.1867(2) 0.0428(6) Uani 1 1 d . . .
H14A H -0.3394 0.2976 0.2650 0.051 Uiso 1 1 calc R . .
H14B H -0.3795 0.3126 0.1219 0.051 Uiso 1 1 calc R . .
C15 C -0.2692(3) 0.23288(11) 0.1557(2) 0.0384(6) Uani 1 1 d . . .
H15A H -0.3955 0.2160 0.1241 0.046 Uiso 1 1 calc R . .
H15B H -0.2079 0.2117 0.2278 0.046 Uiso 1 1 calc R . .
C16 C -0.1396(3) 0.23436(9) 0.05700(19) 0.0288(5) Uani 1 1 d . . .
H16A H -0.2174 0.2420 -0.0246 0.035 Uiso 1 1 calc R . .
C17 C -0.0077(3) 0.18449(9) 0.0504(2) 0.0308(5) Uani 1 1 d . . .
H17A H -0.0327 0.1669 -0.0310 0.037 Uiso 1 1 calc R . .
H17B H -0.0243 0.1565 0.1130 0.037 Uiso 1 1 calc R . .
C18 C 0.1932(3) 0.21020(9) 0.07489(18) 0.0262(5) Uani 1 1 d . . .
H18A H 0.2897 0.1829 0.1153 0.031 Uiso 1 1 calc R . .
C19 C 0.2492(3) 0.23121(9) -0.04316(19) 0.0275(5) Uani 1 1 d . . .
C20 C 0.1562(3) 0.28568(8) -0.09293(17) 0.0221(4) Uani 1 1 d . . .
H20A H 0.0643 0.2775 -0.1690 0.027 Uiso 1 1 calc R . .
C21 C 0.3095(3) 0.32451(9) -0.12404(18) 0.0262(5) Uani 1 1 d . . .
C22 C 0.2042(3) 0.36240(9) 0.04413(19) 0.0275(5) Uani 1 1 d . . .
H22A H 0.1441 0.3987 0.0562 0.033 Uiso 1 1 calc R . .
H22B H 0.2757 0.3498 0.1233 0.033 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6 C43 1.197(2) . ?
O7 C41 1.208(2) . ?
O8 C43 1.356(2) . ?
O8 C44 1.450(2) . ?
O9 C40 1.433(2) . ?
O9 C34 1.450(2) . ?
C29 O10 1.430(3) . ?
C29 C28 1.510(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C23 C24 1.379(3) . ?
C23 C28 1.386(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.374(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.363(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.392(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.382(3) . ?
C27 H27A 0.9500 . ?
O10 C30 1.422(3) . ?
C30 C31 1.507(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.527(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.544(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C44 1.534(3) . ?
C33 C34 1.538(3) . ?
C33 C42 1.551(3) . ?
C34 C35 1.521(3) . ?
C34 C38 1.558(3) . ?
C35 C36 1.535(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.522(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.537(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.535(3) . ?
C38 H38A 1.0000 . ?
C39 C40 1.519(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.506(3) . ?
C40 H40A 1.0000 . ?
C41 C42 1.539(3) . ?
C42 C43 1.503(3) . ?
C42 H42A 1.0000 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O1 C21 1.196(2) . ?
O2 C19 1.203(2) . ?
O3 C21 1.347(2) . ?
O3 C22 1.451(2) . ?
O4 C18 1.423(2) . ?
O4 C12 1.454(2) . ?
C7 O5 1.430(3) . ?
C7 C6 1.513(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1 C2 1.382(4) . ?
C1 C6 1.384(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.379(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.367(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(3) . ?
C5 H5A 0.9500 . ?
O5 C8 1.420(3) . ?
C8 C9 1.505(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.528(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.531(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C22 1.540(3) . ?
C11 C12 1.540(3) . ?
C11 C20 1.544(3) . ?
C12 C13 1.535(3) . ?
C12 C16 1.553(3) . ?
C13 C14 1.528(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.513(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.536(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.529(3) . ?
C16 H16A 1.0000 . ?
C17 C18 1.529(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.517(3) . ?
C18 H18A 1.0000 . ?
C19 C20 1.532(3) . ?
C20 C21 1.511(3) . ?
C20 H20A 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C43 O8 C44 110.55(15) . . ?
C40 O9 C34 104.11(15) . . ?
O10 C29 C28 113.02(19) . . ?
O10 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
O10 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C24 C23 C28 120.3(2) . . ?
C24 C23 H23A 119.8 . . ?
C28 C23 H23A 119.8 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C23 118.7(2) . . ?
C27 C28 C29 121.0(2) . . ?
C23 C28 C29 120.3(2) . . ?
C30 O10 C29 113.06(19) . . ?
O10 C30 C31 108.37(17) . . ?
O10 C30 H30A 110.0 . . ?
C31 C30 H30A 110.0 . . ?
O10 C30 H30B 110.0 . . ?
C31 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
C30 C31 C32 110.70(17) . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 C33 116.39(17) . . ?
C31 C32 H32A 108.2 . . ?
C33 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
C33 C32 H32B 108.2 . . ?
H32A C32 H32B 107.3 . . ?
C44 C33 C34 109.23(16) . . ?
C44 C33 C32 111.78(16) . . ?
C34 C33 C32 112.35(16) . . ?
C44 C33 C42 101.42(15) . . ?
C34 C33 C42 110.91(16) . . ?
C32 C33 C42 110.63(16) . . ?
O9 C34 C35 106.49(16) . . ?
O9 C34 C33 106.56(15) . . ?
C35 C34 C33 117.27(16) . . ?
O9 C34 C38 104.63(15) . . ?
C35 C34 C38 106.34(17) . . ?
C33 C34 C38 114.57(16) . . ?
C34 C35 C36 103.42(18) . . ?
C34 C35 H35A 111.1 . . ?
C36 C35 H35A 111.1 . . ?
C34 C35 H35B 111.1 . . ?
C36 C35 H35B 111.1 . . ?
H35A C35 H35B 109.0 . . ?
C37 C36 C35 102.83(19) . . ?
C37 C36 H36A 111.2 . . ?
C35 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C35 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
C36 C37 C38 105.40(18) . . ?
C36 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C39 C38 C37 115.70(18) . . ?
C39 C38 C34 103.46(17) . . ?
C37 C38 C34 105.03(17) . . ?
C39 C38 H38A 110.7 . . ?
C37 C38 H38A 110.7 . . ?
C34 C38 H38A 110.7 . . ?
C40 C39 C38 103.46(17) . . ?
C40 C39 H39A 111.1 . . ?
C38 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.0 . . ?
O9 C40 C41 107.94(17) . . ?
O9 C40 C39 103.31(17) . . ?
C41 C40 C39 113.69(18) . . ?
O9 C40 H40A 110.5 . . ?
C41 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
O7 C41 C40 122.2(2) . . ?
O7 C41 C42 120.6(2) . . ?
C40 C41 C42 117.18(17) . . ?
C43 C42 C41 110.81(17) . . ?
C43 C42 C33 104.45(16) . . ?
C41 C42 C33 116.70(16) . . ?
C43 C42 H42A 108.2 . . ?
C41 C42 H42A 108.2 . . ?
C33 C42 H42A 108.2 . . ?
O6 C43 O8 120.94(19) . . ?
O6 C43 C42 128.77(19) . . ?
O8 C43 C42 110.28(17) . . ?
O8 C44 C33 106.77(15) . . ?
O8 C44 H44A 110.4 . . ?
C33 C44 H44A 110.4 . . ?
O8 C44 H44B 110.4 . . ?
C33 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C21 O3 C22 111.14(15) . . ?
C18 O4 C12 104.23(14) . . ?
O5 C7 C6 112.51(18) . . ?
O5 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
O5 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 H1A 119.7 . . ?
C6 C1 H1A 119.7 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C7 121.8(2) . . ?
C1 C6 C7 119.9(2) . . ?
C8 O5 C7 110.68(16) . . ?
O5 C8 C9 110.20(18) . . ?
O5 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
O5 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 109.82(18) . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 C11 116.66(17) . . ?
C9 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
C11 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C10 C11 C22 111.47(17) . . ?
C10 C11 C12 111.59(16) . . ?
C22 C11 C12 109.89(16) . . ?
C10 C11 C20 110.90(16) . . ?
C22 C11 C20 101.48(15) . . ?
C12 C11 C20 111.11(16) . . ?
O4 C12 C13 109.46(16) . . ?
O4 C12 C11 106.86(15) . . ?
C13 C12 C11 114.26(17) . . ?
O4 C12 C16 103.58(15) . . ?
C13 C12 C16 106.95(17) . . ?
C11 C12 C16 115.13(16) . . ?
C14 C13 C12 104.50(19) . . ?
C14 C13 H13A 110.9 . . ?
C12 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
C15 C14 C13 102.81(18) . . ?
C15 C14 H14A 111.2 . . ?
C13 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
C14 C15 C16 103.53(18) . . ?
C14 C15 H15A 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.0 . . ?
C17 C16 C15 116.81(18) . . ?
C17 C16 C12 104.69(16) . . ?
C15 C16 C12 103.19(18) . . ?
C17 C16 H16A 110.6 . . ?
C15 C16 H16A 110.6 . . ?
C12 C16 H16A 110.6 . . ?
C16 C17 C18 102.97(17) . . ?
C16 C17 H17A 111.2 . . ?
C18 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
C18 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
O4 C18 C19 109.12(16) . . ?
O4 C18 C17 104.83(16) . . ?
C19 C18 C17 110.02(17) . . ?
O4 C18 H18A 110.9 . . ?
C19 C18 H18A 110.9 . . ?
C17 C18 H18A 110.9 . . ?
O2 C19 C18 122.3(2) . . ?
O2 C19 C20 121.29(19) . . ?
C18 C19 C20 116.36(18) . . ?
C21 C20 C19 109.54(16) . . ?
C21 C20 C11 104.42(16) . . ?
C19 C20 C11 116.91(16) . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20A 108.6 . . ?
C11 C20 H20A 108.6 . . ?
O1 C21 O3 121.84(19) . . ?
O1 C21 C20 128.15(19) . . ?
O3 C21 C20 109.99(17) . . ?
O3 C22 C11 106.51(15) . . ?
O3 C22 H22A 110.4 . . ?
C11 C22 H22A 110.4 . . ?
O3 C22 H22B 110.4 . . ?
C11 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?

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
C28 C23 C24 C25 0.5(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 C23 0.7(3) . . . . ?
C26 C27 C28 C29 179.8(2) . . . . ?
C24 C23 C28 C27 -0.8(3) . . . . ?
C24 C23 C28 C29 -179.9(2) . . . . ?
O10 C29 C28 C27 107.6(3) . . . . ?
O10 C29 C28 C23 -73.3(3) . . . . ?
C28 C29 O10 C30 -79.5(3) . . . . ?
C29 O10 C30 C31 178.51(18) . . . . ?
O10 C30 C31 C32 -169.65(17) . . . . ?
C30 C31 C32 C33 -173.29(17) . . . . ?
C31 C32 C33 C44 -44.5(2) . . . . ?
C31 C32 C33 C34 -167.75(17) . . . . ?
C31 C32 C33 C42 67.7(2) . . . . ?
C40 O9 C34 C35 -151.25(17) . . . . ?
C40 O9 C34 C33 82.84(18) . . . . ?
C40 O9 C34 C38 -38.89(19) . . . . ?
C44 C33 C34 O9 59.94(19) . . . . ?
C32 C33 C34 O9 -175.42(16) . . . . ?
C42 C33 C34 O9 -51.02(19) . . . . ?
C44 C33 C34 C35 -59.2(2) . . . . ?
C32 C33 C34 C35 65.5(2) . . . . ?
C42 C33 C34 C35 -170.13(17) . . . . ?
C44 C33 C34 C38 175.13(16) . . . . ?
C32 C33 C34 C38 -60.2(2) . . . . ?
C42 C33 C34 C38 64.2(2) . . . . ?
O9 C34 C35 C36 82.2(2) . . . . ?
C33 C34 C35 C36 -158.69(18) . . . . ?
C38 C34 C35 C36 -29.0(2) . . . . ?
C34 C35 C36 C37 41.0(2) . . . . ?
C35 C36 C37 C38 -37.5(2) . . . . ?
C36 C37 C38 C39 -93.9(2) . . . . ?
C36 C37 C38 C34 19.5(2) . . . . ?
O9 C34 C38 C39 15.4(2) . . . . ?
C35 C34 C38 C39 127.84(18) . . . . ?
C33 C34 C38 C39 -100.94(19) . . . . ?
O9 C34 C38 C37 -106.36(18) . . . . ?
C35 C34 C38 C37 6.1(2) . . . . ?
C33 C34 C38 C37 137.33(18) . . . . ?
C37 C38 C39 C40 126.3(2) . . . . ?
C34 C38 C39 C40 12.0(2) . . . . ?
C34 O9 C40 C41 -73.55(19) . . . . ?
C34 O9 C40 C39 47.14(19) . . . . ?
C38 C39 C40 O9 -35.9(2) . . . . ?
C38 C39 C40 C41 80.8(2) . . . . ?
O9 C40 C41 O7 -144.1(2) . . . . ?
C39 C40 C41 O7 101.9(2) . . . . ?
O9 C40 C41 C42 36.9(2) . . . . ?
C39 C40 C41 C42 -77.1(2) . . . . ?
O7 C41 C42 C43 52.1(3) . . . . ?
C40 C41 C42 C43 -128.83(19) . . . . ?
O7 C41 C42 C33 171.46(19) . . . . ?
C40 C41 C42 C33 -9.5(3) . . . . ?
C44 C33 C42 C43 23.06(19) . . . . ?
C34 C33 C42 C43 138.97(17) . . . . ?
C32 C33 C42 C43 -95.66(18) . . . . ?
C44 C33 C42 C41 -99.64(19) . . . . ?
C34 C33 C42 C41 16.3(2) . . . . ?
C32 C33 C42 C41 141.64(17) . . . . ?
C44 O8 C43 O6 178.42(19) . . . . ?
C44 O8 C43 C42 -2.0(2) . . . . ?
C41 C42 C43 O6 -68.1(3) . . . . ?
C33 C42 C43 O6 165.4(2) . . . . ?
C41 C42 C43 O8 112.29(18) . . . . ?
C33 C42 C43 O8 -14.2(2) . . . . ?
C43 O8 C44 C33 17.7(2) . . . . ?
C34 C33 C44 O8 -141.94(16) . . . . ?
C32 C33 C44 O8 93.09(19) . . . . ?
C42 C33 C44 O8 -24.8(2) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C7 -179.8(2) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C2 C1 C6 C7 -179.9(2) . . . . ?
O5 C7 C6 C5 -122.6(2) . . . . ?
O5 C7 C6 C1 57.1(3) . . . . ?
C6 C7 O5 C8 68.7(2) . . . . ?
C7 O5 C8 C9 -173.34(19) . . . . ?
O5 C8 C9 C10 165.77(18) . . . . ?
C8 C9 C10 C11 -175.97(19) . . . . ?
C9 C10 C11 C22 48.6(2) . . . . ?
C9 C10 C11 C12 171.86(18) . . . . ?
C9 C10 C11 C20 -63.7(2) . . . . ?
C18 O4 C12 C13 154.51(17) . . . . ?
C18 O4 C12 C11 -81.27(17) . . . . ?
C18 O4 C12 C16 40.72(18) . . . . ?
C10 C11 C12 O4 176.38(16) . . . . ?
C22 C11 C12 O4 -59.4(2) . . . . ?
C20 C11 C12 O4 52.1(2) . . . . ?
C10 C11 C12 C13 -62.4(2) . . . . ?
C22 C11 C12 C13 61.8(2) . . . . ?
C20 C11 C12 C13 173.28(17) . . . . ?
C10 C11 C12 C16 62.0(2) . . . . ?
C22 C11 C12 C16 -173.85(17) . . . . ?
C20 C11 C12 C16 -62.3(2) . . . . ?
O4 C12 C13 C14 -124.88(18) . . . . ?
C11 C12 C13 C14 115.34(19) . . . . ?
C16 C12 C13 C14 -13.3(2) . . . . ?
C12 C13 C14 C15 35.4(2) . . . . ?
C13 C14 C15 C16 -44.4(2) . . . . ?
C14 C15 C16 C17 149.68(19) . . . . ?
C14 C15 C16 C12 35.5(2) . . . . ?
O4 C12 C16 C17 -20.53(19) . . . . ?
C13 C12 C16 C17 -136.11(17) . . . . ?
C11 C12 C16 C17 95.76(19) . . . . ?
O4 C12 C16 C15 102.18(17) . . . . ?
C13 C12 C16 C15 -13.4(2) . . . . ?
C11 C12 C16 C15 -141.53(17) . . . . ?
C15 C16 C17 C18 -118.9(2) . . . . ?
C12 C16 C17 C18 -5.5(2) . . . . ?
C12 O4 C18 C19 72.56(19) . . . . ?
C12 O4 C18 C17 -45.25(18) . . . . ?
C16 C17 C18 O4 30.58(19) . . . . ?
C16 C17 C18 C19 -86.6(2) . . . . ?
O4 C18 C19 O2 143.5(2) . . . . ?
C17 C18 C19 O2 -102.0(2) . . . . ?
O4 C18 C19 C20 -38.1(2) . . . . ?
C17 C18 C19 C20 76.3(2) . . . . ?
O2 C19 C20 C21 -50.9(3) . . . . ?
C18 C19 C20 C21 130.72(19) . . . . ?
O2 C19 C20 C11 -169.4(2) . . . . ?
C18 C19 C20 C11 12.3(2) . . . . ?
C10 C11 C20 C21 94.93(18) . . . . ?
C22 C11 C20 C21 -23.58(18) . . . . ?
C12 C11 C20 C21 -140.36(16) . . . . ?
C10 C11 C20 C19 -143.89(17) . . . . ?
C22 C11 C20 C19 97.60(19) . . . . ?
C12 C11 C20 C19 -19.2(2) . . . . ?
C22 O3 C21 O1 -178.81(19) . . . . ?
C22 O3 C21 C20 0.0(2) . . . . ?
C19 C20 C21 O1 68.5(3) . . . . ?
C11 C20 C21 O1 -165.5(2) . . . . ?
C19 C20 C21 O3 -110.17(18) . . . . ?
C11 C20 C21 O3 15.8(2) . . . . ?
C21 O3 C22 C11 -16.0(2) . . . . ?
C10 C11 C22 O3 -93.92(19) . . . . ?
C12 C11 C22 O3 141.84(16) . . . . ?
C20 C11 C22 O3 24.18(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.030
####################################################################### 
# 
# 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_z_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1835496'
_audit_update_record             
;
2018-04-08 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H34 O3'
_chemical_formula_weight         370.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   20.658(3)
_cell_length_b                   8.0271(11)
_cell_length_c                   26.312(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.436(10)
_cell_angle_gamma                90.00
_cell_volume                     4243.8(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1416
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      18.63

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9759
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24055
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3734
_reflns_number_gt                1737
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0781P)²+4.3100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3734
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.76272(16) 0.9407(4) 0.19892(12) 0.0750(9) Uani 1 1 d . . .
H1B H 0.762(2) 1.019(6) 0.228(2) 0.117(19) Uiso 1 1 d . . .
O2 O 0.72681(16) 0.6452(4) 0.21974(10) 0.0698(9) Uani 1 1 d . . .
H2B H 0.750(2) 0.750(6) 0.2236(18) 0.106(19) Uiso 1 1 d . . .
O3 O 0.50120(13) 0.3037(3) 0.17332(11) 0.0648(8) Uani 1 1 d . . .
C1 C 0.4056(2) 0.0070(7) 0.21499(17) 0.0813(14) Uani 1 1 d . . .
H1A H 0.4121 0.0522 0.2483 0.098 Uiso 1 1 calc R . .
C2 C 0.3843(3) -0.1561(7) 0.2063(2) 0.0974(17) Uani 1 1 d . . .
H2A H 0.3762 -0.2194 0.2337 0.117 Uiso 1 1 calc R . .
C3 C 0.3753(2) -0.2229(6) 0.1589(3) 0.0897(16) Uani 1 1 d . . .
H3A H 0.3604 -0.3321 0.1532 0.108 Uiso 1 1 calc R . .
C4 C 0.3879(3) -0.1308(7) 0.1189(2) 0.0932(16) Uani 1 1 d . . .
H4A H 0.3825 -0.1777 0.0858 0.112 Uiso 1 1 calc R . .
C5 C 0.4086(2) 0.0300(6) 0.12725(18) 0.0772(13) Uani 1 1 d . . .
H5A H 0.4170 0.0918 0.0996 0.093 Uiso 1 1 calc R . .
C6 C 0.41737(18) 0.1026(5) 0.17499(16) 0.0546(10) Uani 1 1 d . . .
C7 C 0.4373(2) 0.2809(5) 0.1830(2) 0.0801(14) Uani 1 1 d . . .
H7A H 0.4053 0.3505 0.1596 0.096 Uiso 1 1 calc R . .
H7B H 0.4379 0.3135 0.2186 0.096 Uiso 1 1 calc R . .
C8 C 0.51663(19) 0.4740(5) 0.16736(16) 0.0609(11) Uani 1 1 d . . .
H8A H 0.5137 0.5359 0.1984 0.073 Uiso 1 1 calc R . .
H8B H 0.4851 0.5215 0.1377 0.073 Uiso 1 1 calc R . .
C9 C 0.58536(19) 0.4858(5) 0.15892(16) 0.0574(10) Uani 1 1 d . . .
H9A H 0.5893 0.4121 0.1306 0.069 Uiso 1 1 calc R . .
H9B H 0.6169 0.4489 0.1902 0.069 Uiso 1 1 calc R . .
C10 C 0.60283(18) 0.6631(4) 0.14584(14) 0.0473(9) Uani 1 1 d . . .
H10A H 0.6071 0.7318 0.1768 0.057 Uiso 1 1 calc R . .
H10B H 0.5664 0.7075 0.1192 0.057 Uiso 1 1 calc R . .
C11 C 0.66744(17) 0.6766(4) 0.12641(12) 0.0401(8) Uani 1 1 d . . .
C12 C 0.65913(17) 0.5771(4) 0.07586(13) 0.0427(9) Uani 1 1 d . . .
C13 C 0.7022(2) 0.4662(5) 0.06529(16) 0.0654(12) Uani 1 1 d . . .
H13A H 0.7435 0.4446 0.0875 0.079 Uiso 1 1 calc R . .
C14 C 0.6775(2) 0.3800(6) 0.01408(17) 0.0766(13) Uani 1 1 d . . .
H14A H 0.6655 0.2653 0.0191 0.092 Uiso 1 1 calc R . .
H14B H 0.7106 0.3821 -0.0067 0.092 Uiso 1 1 calc R . .
C15 C 0.6177(3) 0.4806(7) -0.01092(18) 0.0957(17) Uani 1 1 d . . .
H15A H 0.5814 0.4081 -0.0276 0.115 Uiso 1 1 calc R . .
H15B H 0.6280 0.5545 -0.0371 0.115 Uiso 1 1 calc R . .
C16 C 0.5985(2) 0.5799(5) 0.03191(15) 0.0638(11) Uani 1 1 d . . .
H16A H 0.5660 0.5104 0.0439 0.077 Uiso 1 1 calc R . .
C17 C 0.5624(3) 0.7382(6) 0.01378(18) 0.0908(16) Uani 1 1 d . . .
H17A H 0.5275 0.7535 0.0324 0.109 Uiso 1 1 calc R . .
H17B H 0.5413 0.7278 -0.0231 0.109 Uiso 1 1 calc R . .
C18 C 0.6072(2) 0.8943(5) 0.02175(15) 0.0729(13) Uani 1 1 d . . .
H18A H 0.6480 0.8708 0.0108 0.088 Uiso 1 1 calc R . .
H18B H 0.5845 0.9850 0.0005 0.088 Uiso 1 1 calc R . .
C19 C 0.6234(2) 0.9447(4) 0.07831(14) 0.0522(10) Uani 1 1 d . . .
C20 C 0.68369(18) 0.8677(4) 0.11614(13) 0.0449(9) Uani 1 1 d . . .
C21 C 0.74514(19) 0.8820(5) 0.09244(15) 0.0614(11) Uani 1 1 d . . .
H21A H 0.7537 0.9972 0.0868 0.092 Uiso 1 1 calc R . .
H21B H 0.7368 0.8234 0.0598 0.092 Uiso 1 1 calc R . .
H21C H 0.7831 0.8341 0.1161 0.092 Uiso 1 1 calc R . .
C22 C 0.72435(19) 0.5947(5) 0.16735(13) 0.0538(10) Uani 1 1 d . . .
H22A H 0.7191 0.4746 0.1650 0.065 Uiso 1 1 calc R . .
H22B H 0.7664 0.6220 0.1590 0.065 Uiso 1 1 calc R . .
C23 C 0.6987(2) 0.9764(5) 0.16559(15) 0.0598(11) Uani 1 1 d . . .
H23A H 0.6971 1.0928 0.1555 0.072 Uiso 1 1 calc R . .
H23B H 0.6646 0.9580 0.1849 0.072 Uiso 1 1 calc R . .
C24 C 0.5830(2) 1.0519(5) 0.09301(19) 0.0822(14) Uani 1 1 d . . .
H24C H 0.5464 1.0931 0.0687 0.099 Uiso 1 1 calc R . .
H24A H 0.5912 1.0865 0.1277 0.099 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C23 1.436(5) . ?
O1 H1B 1.00(5) . ?
O2 C22 1.426(4) . ?
O2 H2B 0.96(5) . ?
O3 C7 1.413(4) . ?
O3 C8 1.421(4) . ?
C1 C6 1.369(5) . ?
C1 C2 1.383(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.330(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.361(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.362(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.358(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.490(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.490(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.527(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.540(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.526(5) . ?
C11 C22 1.545(5) . ?
C11 C20 1.607(5) . ?
C12 C13 1.334(5) . ?
C12 C16 1.494(5) . ?
C13 C14 1.495(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.495(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.506(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.495(5) . ?
C16 H16A 0.9800 . ?
C17 C18 1.543(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.503(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.318(5) . ?
C19 C20 1.532(5) . ?
C20 C23 1.537(5) . ?
C20 C21 1.543(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24C 0.9300 . ?
C24 H24A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O1 H1B 100(3) . . ?
C22 O2 H2B 105(3) . . ?
C7 O3 C8 112.8(3) . . ?
C6 C1 C2 120.6(5) . . ?
C6 C1 H1A 119.7 . . ?
C2 C1 H1A 119.7 . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C1 117.5(4) . . ?
C5 C6 C7 121.1(4) . . ?
C1 C6 C7 121.4(4) . . ?
O3 C7 C6 109.8(3) . . ?
O3 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
O3 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
O3 C8 C9 108.9(3) . . ?
O3 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
O3 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C8 C9 C10 112.1(3) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 114.1(3) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C10 108.8(3) . . ?
C12 C11 C22 107.3(3) . . ?
C10 C11 C22 108.5(3) . . ?
C12 C11 C20 109.8(3) . . ?
C10 C11 C20 110.7(3) . . ?
C22 C11 C20 111.6(3) . . ?
C13 C12 C16 109.2(3) . . ?
C13 C12 C11 125.9(3) . . ?
C16 C12 C11 124.8(3) . . ?
C12 C13 C14 113.1(4) . . ?
C12 C13 H13A 123.5 . . ?
C14 C13 H13A 123.5 . . ?
C13 C14 C15 102.8(3) . . ?
C13 C14 H14A 111.2 . . ?
C15 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
C15 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
C14 C15 C16 106.9(4) . . ?
C14 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
C14 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
C12 C16 C17 121.8(3) . . ?
C12 C16 C15 104.7(3) . . ?
C17 C16 C15 114.2(4) . . ?
C12 C16 H16A 104.9 . . ?
C17 C16 H16A 104.9 . . ?
C15 C16 H16A 104.9 . . ?
C16 C17 C18 114.0(4) . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 110.0(4) . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C24 C19 C18 117.1(4) . . ?
C24 C19 C20 123.2(4) . . ?
C18 C19 C20 119.7(3) . . ?
C19 C20 C23 107.1(3) . . ?
C19 C20 C21 109.2(3) . . ?
C23 C20 C21 106.1(3) . . ?
C19 C20 C11 108.9(3) . . ?
C23 C20 C11 114.1(3) . . ?
C21 C20 C11 111.2(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 C11 113.8(3) . . ?
O2 C22 H22A 108.8 . . ?
C11 C22 H22A 108.8 . . ?
O2 C22 H22B 108.8 . . ?
C11 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
O1 C23 C20 112.3(3) . . ?
O1 C23 H23A 109.1 . . ?
C20 C23 H23A 109.1 . . ?
O1 C23 H23B 109.1 . . ?
C20 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C19 C24 H24C 120.0 . . ?
C19 C24 H24A 120.0 . . ?
H24C C24 H24A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.5(8) . . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C4 C5 C6 C1 1.0(7) . . . . ?
C4 C5 C6 C7 -177.5(4) . . . . ?
C2 C1 C6 C5 -1.4(7) . . . . ?
C2 C1 C6 C7 177.1(5) . . . . ?
C8 O3 C7 C6 165.2(4) . . . . ?
C5 C6 C7 O3 -63.7(6) . . . . ?
C1 C6 C7 O3 117.8(5) . . . . ?
C7 O3 C8 C9 178.3(3) . . . . ?
O3 C8 C9 C10 173.4(3) . . . . ?
C8 C9 C10 C11 -168.8(3) . . . . ?
C9 C10 C11 C12 61.9(4) . . . . ?
C9 C10 C11 C22 -54.6(4) . . . . ?
C9 C10 C11 C20 -177.4(3) . . . . ?
C10 C11 C12 C13 -131.2(4) . . . . ?
C22 C11 C12 C13 -14.1(5) . . . . ?
C20 C11 C12 C13 107.4(4) . . . . ?
C10 C11 C12 C16 43.8(4) . . . . ?
C22 C11 C12 C16 161.0(3) . . . . ?
C20 C11 C12 C16 -77.5(4) . . . . ?
C16 C12 C13 C14 -0.2(5) . . . . ?
C11 C12 C13 C14 175.6(3) . . . . ?
C12 C13 C14 C15 11.4(5) . . . . ?
C13 C14 C15 C16 -17.7(5) . . . . ?
C13 C12 C16 C17 -142.4(4) . . . . ?
C11 C12 C16 C17 41.8(6) . . . . ?
C13 C12 C16 C15 -11.2(5) . . . . ?
C11 C12 C16 C15 173.1(3) . . . . ?
C14 C15 C16 C12 18.0(5) . . . . ?
C14 C15 C16 C17 153.6(4) . . . . ?
C12 C16 C17 C18 29.5(6) . . . . ?
C15 C16 C17 C18 -97.7(5) . . . . ?
C16 C17 C18 C19 -76.1(5) . . . . ?
C17 C18 C19 C24 -91.0(5) . . . . ?
C17 C18 C19 C20 87.4(4) . . . . ?
C24 C19 C20 C23 -17.3(5) . . . . ?
C18 C19 C20 C23 164.4(3) . . . . ?
C24 C19 C20 C21 -131.8(4) . . . . ?
C18 C19 C20 C21 49.9(4) . . . . ?
C24 C19 C20 C11 106.6(4) . . . . ?
C18 C19 C20 C11 -71.7(4) . . . . ?
C12 C11 C20 C19 65.1(4) . . . . ?
C10 C11 C20 C19 -55.0(4) . . . . ?
C22 C11 C20 C19 -176.0(3) . . . . ?
C12 C11 C20 C23 -175.3(3) . . . . ?
C10 C11 C20 C23 64.6(4) . . . . ?
C22 C11 C20 C23 -56.3(4) . . . . ?
C12 C11 C20 C21 -55.3(4) . . . . ?
C10 C11 C20 C21 -175.4(3) . . . . ?
C22 C11 C20 C21 63.6(4) . . . . ?
C12 C11 C22 O2 -164.6(3) . . . . ?
C10 C11 C22 O2 -47.2(4) . . . . ?
C20 C11 C22 O2 75.0(4) . . . . ?
C19 C20 C23 O1 -166.6(3) . . . . ?
C21 C20 C23 O1 -50.0(4) . . . . ?
C11 C20 C23 O1 72.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_t_a
_database_code_depnum_ccdc_archive 'CCDC 1835500'
_audit_update_record             
;
2018-04-08 deposited with the CCDC.
2018-05-03 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         'C32 H42 O4'
_chemical_formula_sum            'C32 H42 O4'
_chemical_formula_weight         490.65

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.552(3)
_cell_length_b                   13.723(3)
_cell_length_c                   21.581(6)
_cell_angle_alpha                100.389(17)
_cell_angle_beta                 93.85(2)
_cell_angle_gamma                90.376(19)
_cell_volume                     2775.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      65.08

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   0.5987
_exptl_transmission_factor_max   0.7526
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46302
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.086
_diffrn_reflns_theta_max         65.520
_diffrn_reflns_theta_full        65.520
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9509
_reflns_number_gt                7732
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0844P)²+1.0934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9509
_refine_ls_number_parameters     655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.03008(15) 0.65389(10) 0.08219(7) 0.0413(3) Uani 1 1 d . . . . .
H1 H 1.093(3) 0.617(2) 0.0728(7) 0.062 Uiso 1 1 calc R U . . .
C1 C 1.06692(17) 0.82748(12) 0.13924(8) 0.0253(4) Uani 1 1 d . . . . .
O2 O 0.77700(14) 0.72155(10) 0.07922(7) 0.0383(3) Uani 1 1 d . . . . .
H2A H 0.8463 0.6841 0.0751 0.057 Uiso 1 1 calc R U . . .
C2 C 1.16486(18) 0.87317(13) 0.19757(8) 0.0290(4) Uani 1 1 d . . . . .
H2 H 1.2581 0.8416 0.1910 0.035 Uiso 1 1 calc R U . . .
O3 O 1.11497(13) 0.84193(10) 0.25223(6) 0.0348(3) Uani 1 1 d . . . . .
C3 C 1.1930(2) 0.98494(14) 0.21009(10) 0.0378(5) Uani 1 1 d . . . . .
H3A H 1.2752 0.9999 0.2409 0.045 Uiso 1 1 calc R U . . .
H3B H 1.2185 1.0044 0.1703 0.045 Uiso 1 1 calc R U . . .
O4 O 0.71150(16) 0.98252(14) 0.30295(7) 0.0544(4) Uani 1 1 d . . . . .
C4 C 1.0730(2) 1.04817(15) 0.23482(10) 0.0425(5) Uani 1 1 d . . . . .
H4A H 1.1110 1.1140 0.2559 0.051 Uiso 1 1 calc R U . . .
H4B H 1.0296 1.0173 0.2671 0.051 Uiso 1 1 calc R U . . .
O8 O 0.61781(13) 0.51711(10) 0.25214(6) 0.0359(3) Uani 1 1 d . . . . .
C8 C 0.9781(3) 1.15434(15) 0.15637(11) 0.0494(6) Uani 1 1 d . . . . .
H8A H 1.0790 1.1702 0.1549 0.059 Uiso 1 1 calc R U . . .
H8B H 0.9336 1.2116 0.1818 0.059 Uiso 1 1 calc R U . . .
C64 C 1.3926(2) 0.85748(17) 0.05988(12) 0.0485(5) Uani 1 1 d . . . . .
H64A H 1.3798 0.9231 0.0525 0.058 Uiso 1 1 calc R U . . .
H64B H 1.4826 0.8286 0.0572 0.058 Uiso 1 1 calc R U . . .
C63 C 0.8943(2) 0.40193(16) 0.06451(10) 0.0402(5) Uani 1 1 d . . . . .
H63A H 0.8839 0.3322 0.0609 0.048 Uiso 1 1 calc R U . . .
H63B H 0.9839 0.4306 0.0617 0.048 Uiso 1 1 calc R U . . .
O7 O 0.27763(14) 0.55287(10) 0.08665(7) 0.0365(3) Uani 1 1 d . . . . .
H7 H 0.3451 0.5877 0.0794 0.055 Uiso 1 1 calc R U . . .
C7 C 0.91280(18) 0.87221(13) 0.13655(8) 0.0262(4) Uani 1 1 d . . . . .
O6 O 0.53581(15) 0.61629(10) 0.08368(7) 0.0378(3) Uani 1 1 d . . . . .
H6 H 0.598(3) 0.652(2) 0.0762(7) 0.057 Uiso 1 1 calc R U . . .
C6 C 0.92176(18) 0.98180(13) 0.13140(8) 0.0281(4) Uani 1 1 d . . . . .
C5 C 0.9600(3) 1.06244(16) 0.18449(12) 0.0533(6) Uani 1 1 d . . . . .
H5 H 0.8726 1.0739 0.2076 0.064 Uiso 1 1 calc R U . . .
O9 O 0.21239(15) 0.40655(14) 0.30432(7) 0.0528(4) Uani 1 1 d . . . . .
C9 C 0.9074(3) 1.13115(16) 0.09014(11) 0.0512(6) Uani 1 1 d . . . . .
H9A H 0.8165 1.1651 0.0878 0.061 Uiso 1 1 calc R U . . .
H9B H 0.9681 1.1509 0.0589 0.061 Uiso 1 1 calc R U . . .
C10 C 0.8866(3) 1.02111(17) 0.07941(11) 0.0617(8) Uani 1 1 d . . . . .
H10 H 0.8523 0.9827 0.0401 0.074 Uiso 1 1 calc R U . . .
C11 C 0.83495(19) 0.86146(14) 0.19566(9) 0.0312(4) Uani 1 1 d . . . . .
H11A H 0.8332 0.7906 0.1993 0.037 Uiso 1 1 calc R U . . .
H11B H 0.8897 0.8979 0.2334 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6841(2) 0.89875(17) 0.19658(10) 0.0392(5) Uani 1 1 d . . . . .
H12A H 0.6809 0.9642 0.1833 0.047 Uiso 1 1 calc R U . . .
H12B H 0.6226 0.8522 0.1660 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6731(3) 0.9937(2) 0.36577(11) 0.0590(7) Uani 1 1 d . . . . .
H14A H 0.7449 1.0356 0.3937 0.071 Uiso 1 1 calc R U . . .
H14B H 0.6726 0.9278 0.3784 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6303(2) 0.90796(19) 0.26111(10) 0.0471(5) Uani 1 1 d . . . . .
H13A H 0.5302 0.9262 0.2597 0.057 Uiso 1 1 calc R U . . .
H13B H 0.6385 0.8439 0.2760 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5311(2) 1.03952(17) 0.37572(9) 0.0432(5) Uani 1 1 d . . . . .
C16 C 0.4878(3) 1.11451(19) 0.34402(11) 0.0511(6) Uani 1 1 d . . . . .
H16 H 0.5479 1.1361 0.3156 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3598(3) 1.1584(2) 0.35273(12) 0.0598(7) Uani 1 1 d . . . . .
H17 H 0.3325 1.2100 0.3307 0.072 Uiso 1 1 calc R U . . .
C18 C 0.2716(3) 1.1274(2) 0.39331(13) 0.0657(8) Uani 1 1 d . . . . .
H18 H 0.1828 1.1572 0.3992 0.079 Uiso 1 1 calc R U . . .
C19 C 0.3118(3) 1.0535(2) 0.42530(13) 0.0680(8) Uani 1 1 d . . . . .
H19 H 0.2510 1.0324 0.4536 0.082 Uiso 1 1 calc R U . . .
C20 C 0.4421(3) 1.0089(2) 0.41655(11) 0.0551(6) Uani 1 1 d . . . . .
H20 H 0.4693 0.9575 0.4387 0.066 Uiso 1 1 calc R U . . .
C21 C 0.82107(19) 0.82059(13) 0.07773(9) 0.0302(4) Uani 1 1 d . . . . .
H21A H 0.7366 0.8607 0.0729 0.036 Uiso 1 1 calc R U . . .
H21B H 0.8746 0.8199 0.0399 0.036 Uiso 1 1 calc R U . . .
C22 C 1.0656(2) 0.71494(13) 0.14213(9) 0.0321(4) Uani 1 1 d . . . . .
H22A H 1.1595 0.6967 0.1582 0.039 Uiso 1 1 calc R U . . .
H22B H 0.9972 0.7020 0.1723 0.039 Uiso 1 1 calc R U . . .
C23 C 1.2233(2) 0.8258(2) 0.29679(10) 0.0556(6) Uani 1 1 d . . . . .
H23A H 1.2943 0.8800 0.3021 0.067 Uiso 1 1 calc R U . . .
H23B H 1.2699 0.7627 0.2812 0.067 Uiso 1 1 calc R U . . .
C24 C 1.1655(2) 0.82156(18) 0.35902(10) 0.0458(5) Uani 1 1 d . . . . .
C25 C 1.2432(3) 0.7753(3) 0.40124(13) 0.0711(8) Uani 1 1 d . . . . .
H25 H 1.3265 0.7420 0.3889 0.085 Uiso 1 1 calc R U . . .
C26 C 1.2009(4) 0.7771(3) 0.46073(15) 0.0903(11) Uani 1 1 d . . . . .
H26 H 1.2556 0.7456 0.4895 0.108 Uiso 1 1 calc R U . . .
C27 C 1.0801(3) 0.8241(3) 0.47919(13) 0.0778(10) Uani 1 1 d . . . . .
H27 H 1.0510 0.8247 0.5205 0.093 Uiso 1 1 calc R U . . .
C28 C 1.0015(3) 0.8704(2) 0.43761(11) 0.0593(7) Uani 1 1 d . . . . .
H28 H 0.9182 0.9035 0.4502 0.071 Uiso 1 1 calc R U . . .
C29 C 1.0441(2) 0.8684(2) 0.37777(10) 0.0503(6) Uani 1 1 d . . . . .
H29 H 0.9892 0.8998 0.3490 0.060 Uiso 1 1 calc R U . . .
C30 C 1.14047(19) 0.84281(14) 0.07956(9) 0.0311(4) Uani 1 1 d . . . . .
H30A H 1.0825 0.8090 0.0420 0.037 Uiso 1 1 calc R U . . .
H30B H 1.1408 0.9145 0.0782 0.037 Uiso 1 1 calc R U . . .
C31 C 1.2874(2) 0.80740(14) 0.07366(9) 0.0352(4) Uani 1 1 d . . . . .
H31 H 1.3052 0.7421 0.0807 0.042 Uiso 1 1 calc R U . . .
C32 C 0.66548(18) 0.45718(13) 0.19674(8) 0.0288(4) Uani 1 1 d . . . . .
H32 H 0.7592 0.4855 0.1905 0.035 Uiso 1 1 calc R U . . .
C33 C 0.56745(17) 0.47272(12) 0.13894(8) 0.0249(4) Uani 1 1 d . . . . .
C34 C 0.41133(17) 0.42818(13) 0.13708(8) 0.0254(4) Uani 1 1 d . . . . .
C35 C 0.41514(18) 0.31537(13) 0.12940(9) 0.0287(4) Uani 1 1 d . . . . .
C36 C 0.4552(3) 0.26006(16) 0.18030(12) 0.0537(6) Uani 1 1 d . . . . .
H36 H 0.3689 0.2594 0.2040 0.064 Uiso 1 1 calc R U . . .
C37 C 0.5708(2) 0.29956(16) 0.23071(10) 0.0437(5) Uani 1 1 d . . . . .
H37A H 0.5293 0.3467 0.2645 0.052 Uiso 1 1 calc R U . . .
H37B H 0.6080 0.2436 0.2497 0.052 Uiso 1 1 calc R U . . .
C38 C 0.6921(2) 0.35127(16) 0.20712(10) 0.0391(5) Uani 1 1 d . . . . .
H38A H 0.7174 0.3111 0.1667 0.047 Uiso 1 1 calc R U . . .
H38B H 0.7742 0.3527 0.2379 0.047 Uiso 1 1 calc R U . . .
C39 C 0.3721(3) 0.25004(15) 0.07631(11) 0.0507(6) Uani 1 1 d . . . . .
H39 H 0.3366 0.2691 0.0382 0.061 Uiso 1 1 calc R U . . .
C40 C 0.3869(3) 0.14440(15) 0.08478(11) 0.0486(5) Uani 1 1 d . . . . .
H40A H 0.4385 0.1056 0.0506 0.058 Uiso 1 1 calc R U . . .
H40B H 0.2941 0.1124 0.0857 0.058 Uiso 1 1 calc R U . . .
C41 C 0.4705(3) 0.15415(16) 0.14851(12) 0.0518(6) Uani 1 1 d . . . . .
H41A H 0.4324 0.1083 0.1740 0.062 Uiso 1 1 calc R U . . .
H41B H 0.5704 0.1390 0.1426 0.062 Uiso 1 1 calc R U . . .
C42 C 0.33804(19) 0.46940(14) 0.19777(9) 0.0317(4) Uani 1 1 d . . . . .
H42A H 0.3927 0.4501 0.2341 0.038 Uiso 1 1 calc R U . . .
H42B H 0.3407 0.5427 0.2039 0.038 Uiso 1 1 calc R U . . .
C43 C 0.1850(2) 0.43490(16) 0.19860(9) 0.0378(5) Uani 1 1 d . . . . .
H43A H 0.1250 0.4668 0.1691 0.045 Uiso 1 1 calc R U . . .
H43B H 0.1777 0.3623 0.1839 0.045 Uiso 1 1 calc R U . . .
C44 C 0.1331(2) 0.46024(19) 0.26365(10) 0.0470(5) Uani 1 1 d . . . . .
H44A H 0.1444 0.5323 0.2797 0.056 Uiso 1 1 calc R U . . .
H44B H 0.0322 0.4423 0.2623 0.056 Uiso 1 1 calc R U . . .
C45 C 0.1745(2) 0.4292(2) 0.36745(11) 0.0570(7) Uani 1 1 d . . . . .
H45A H 0.1771 0.5021 0.3812 0.068 Uiso 1 1 calc R U . . .
H45B H 0.2449 0.4012 0.3948 0.068 Uiso 1 1 calc R U . . .
C46 C 0.0306(2) 0.39013(17) 0.37689(9) 0.0416(5) Uani 1 1 d . . . . .
C47 C -0.0153(3) 0.29773(19) 0.34468(11) 0.0508(6) Uani 1 1 d . . . . .
H47 H 0.0440 0.2596 0.3164 0.061 Uiso 1 1 calc R U . . .
C48 C -0.1457(3) 0.2600(2) 0.35296(12) 0.0585(7) Uani 1 1 d . . . . .
H48 H -0.1752 0.1963 0.3307 0.070 Uiso 1 1 calc R U . . .
C49 C -0.2324(3) 0.3145(2) 0.39322(12) 0.0623(7) Uani 1 1 d . . . . .
H49 H -0.3225 0.2889 0.3987 0.075 Uiso 1 1 calc R U . . .
C50 C -0.1893(3) 0.4054(2) 0.42543(12) 0.0645(7) Uani 1 1 d . . . . .
H50 H -0.2495 0.4430 0.4535 0.077 Uiso 1 1 calc R U . . .
C51 C -0.0570(3) 0.4440(2) 0.41751(11) 0.0525(6) Uani 1 1 d . . . . .
H51 H -0.0278 0.5075 0.4402 0.063 Uiso 1 1 calc R U . . .
C52 C 0.7266(2) 0.5562(2) 0.29710(10) 0.0556(7) Uani 1 1 d . . . . .
H52A H 0.7774 0.6094 0.2819 0.067 Uiso 1 1 calc R U . . .
H52B H 0.7940 0.5035 0.3027 0.067 Uiso 1 1 calc R U . . .
C53 C 0.6689(2) 0.59696(18) 0.35876(10) 0.0455(5) Uani 1 1 d . . . . .
C54 C 0.5447(2) 0.5618(2) 0.37733(10) 0.0502(6) Uani 1 1 d . . . . .
H54 H 0.4886 0.5143 0.3485 0.060 Uiso 1 1 calc R U . . .
C55 C 0.5021(3) 0.5950(2) 0.43691(11) 0.0582(7) Uani 1 1 d . . . . .
H55 H 0.4178 0.5694 0.4494 0.070 Uiso 1 1 calc R U . . .
C56 C 0.5810(3) 0.6649(3) 0.47841(13) 0.0747(9) Uani 1 1 d . . . . .
H56 H 0.5510 0.6889 0.5194 0.090 Uiso 1 1 calc R U . . .
C57 C 0.7040(4) 0.7000(3) 0.46014(14) 0.0883(11) Uani 1 1 d . . . . .
H57 H 0.7599 0.7475 0.4890 0.106 Uiso 1 1 calc R U . . .
C58 C 0.7467(3) 0.6672(2) 0.40095(13) 0.0688(8) Uani 1 1 d . . . . .
H58 H 0.8310 0.6931 0.3888 0.083 Uiso 1 1 calc R U . . .
C59 C 0.57017(19) 0.58688(13) 0.14307(9) 0.0308(4) Uani 1 1 d . . . . .
H59A H 0.5027 0.6167 0.1736 0.037 Uiso 1 1 calc R U . . .
H59B H 0.6649 0.6132 0.1593 0.037 Uiso 1 1 calc R U . . .
C60 C 0.63855(18) 0.42424(13) 0.07883(8) 0.0281(4) Uani 1 1 d . . . . .
H60A H 0.6385 0.3517 0.0771 0.034 Uiso 1 1 calc R U . . .
H60B H 0.5803 0.4370 0.0415 0.034 Uiso 1 1 calc R U . . .
C61 C 0.78600(19) 0.45808(14) 0.07337(9) 0.0316(4) Uani 1 1 d . . . . .
H61 H 0.8017 0.5273 0.0767 0.038 Uiso 1 1 calc R U . . .
C62 C 0.31876(18) 0.45212(13) 0.08021(8) 0.0287(4) Uani 1 1 d . . . . .
H62A H 0.3709 0.4352 0.0417 0.034 Uiso 1 1 calc R U . . .
H62B H 0.2333 0.4094 0.0742 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C22 1.427(2) . ?
O1 H1 0.80(3) . ?
C1 C2 1.550(2) . ?
C1 C30 1.554(2) . ?
C1 C22 1.557(2) . ?
C1 C7 1.600(2) . ?
O2 C21 1.427(2) . ?
O2 H2A 0.8400 . ?
C2 O3 1.434(2) . ?
C2 C3 1.527(3) . ?
C2 H2 1.0000 . ?
O3 C23 1.411(2) . ?
C3 C4 1.510(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C14 1.410(3) . ?
O4 C13 1.423(3) . ?
C4 C5 1.519(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O8 C52 1.406(2) . ?
O8 C32 1.427(2) . ?
C8 C5 1.509(3) . ?
C8 C9 1.518(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C64 C31 1.294(3) . ?
C64 H64A 0.9500 . ?
C64 H64B 0.9500 . ?
C63 C61 1.297(3) . ?
C63 H63A 0.9500 . ?
C63 H63B 0.9500 . ?
O7 C62 1.425(2) . ?
O7 H7 0.8400 . ?
C7 C6 1.530(2) . ?
C7 C11 1.548(2) . ?
C7 C21 1.549(2) . ?
O6 C59 1.430(2) . ?
O6 H6 0.81(3) . ?
C6 C10 1.354(3) . ?
C6 C5 1.467(3) . ?
C5 H5 1.0000 . ?
O9 C45 1.414(3) . ?
O9 C44 1.428(3) . ?
C9 C10 1.496(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 0.9500 . ?
C11 C12 1.532(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.501(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.511(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C20 1.380(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.375(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.496(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.379(3) . ?
C24 C25 1.381(3) . ?
C25 C26 1.368(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.494(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 0.9500 . ?
C32 C38 1.530(3) . ?
C32 C33 1.556(2) . ?
C32 H32 1.0000 . ?
C33 C60 1.549(3) . ?
C33 C59 1.553(2) . ?
C33 C34 1.603(2) . ?
C34 C35 1.528(2) . ?
C34 C42 1.545(3) . ?
C34 C62 1.549(2) . ?
C35 C39 1.359(3) . ?
C35 C36 1.476(3) . ?
C36 C41 1.504(3) . ?
C36 C37 1.521(3) . ?
C36 H36 1.0000 . ?
C37 C38 1.518(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.500(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.527(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.536(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.502(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.512(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C51 1.374(3) . ?
C46 C47 1.384(3) . ?
C47 C48 1.381(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.367(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.361(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.400(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.490(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C58 1.376(3) . ?
C53 C54 1.388(3) . ?
C54 C55 1.374(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.372(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.375(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.366(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.499(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 O1 H1 109.5 . . ?
C2 C1 C30 107.32(14) . . ?
C2 C1 C22 103.20(14) . . ?
C30 C1 C22 108.61(15) . . ?
C2 C1 C7 115.50(14) . . ?
C30 C1 C7 109.04(14) . . ?
C22 C1 C7 112.80(13) . . ?
C21 O2 H2A 109.5 . . ?
O3 C2 C3 110.84(15) . . ?
O3 C2 C1 108.49(14) . . ?
C3 C2 C1 118.35(15) . . ?
O3 C2 H2 106.1 . . ?
C3 C2 H2 106.1 . . ?
C1 C2 H2 106.1 . . ?
C23 O3 C2 113.57(15) . . ?
C4 C3 C2 115.64(17) . . ?
C4 C3 H3A 108.4 . . ?
C2 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C14 O4 C13 112.70(18) . . ?
C3 C4 C5 114.25(19) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C52 O8 C32 113.83(15) . . ?
C5 C8 C9 106.08(18) . . ?
C5 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
C5 C8 H8B 110.5 . . ?
C9 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C31 C64 H64A 120.0 . . ?
C31 C64 H64B 120.0 . . ?
H64A C64 H64B 120.0 . . ?
C61 C63 H63A 120.0 . . ?
C61 C63 H63B 120.0 . . ?
H63A C63 H63B 120.0 . . ?
C62 O7 H7 109.5 . . ?
C6 C7 C11 109.27(15) . . ?
C6 C7 C21 106.15(14) . . ?
C11 C7 C21 107.64(14) . . ?
C6 C7 C1 109.94(13) . . ?
C11 C7 C1 111.61(14) . . ?
C21 C7 C1 112.03(15) . . ?
C59 O6 H6 109.5 . . ?
C10 C6 C5 108.94(18) . . ?
C10 C6 C7 126.40(17) . . ?
C5 C6 C7 124.50(16) . . ?
C6 C5 C8 106.30(19) . . ?
C6 C5 C4 120.44(19) . . ?
C8 C5 C4 114.90(19) . . ?
C6 C5 H5 104.5 . . ?
C8 C5 H5 104.5 . . ?
C4 C5 H5 104.5 . . ?
C45 O9 C44 112.50(19) . . ?
C10 C9 C8 102.89(18) . . ?
C10 C9 H9A 111.2 . . ?
C8 C9 H9A 111.2 . . ?
C10 C9 H9B 111.2 . . ?
C8 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
C6 C10 C9 113.1(2) . . ?
C6 C10 H10 123.5 . . ?
C9 C10 H10 123.5 . . ?
C12 C11 C7 115.72(15) . . ?
C12 C11 H11A 108.4 . . ?
C7 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C7 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
C13 C12 C11 111.47(17) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
O4 C14 C15 113.7(2) . . ?
O4 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
O4 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O4 C13 C12 108.33(17) . . ?
O4 C13 H13A 110.0 . . ?
C12 C13 H13A 110.0 . . ?
O4 C13 H13B 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C20 C15 C16 118.4(2) . . ?
C20 C15 C14 121.4(2) . . ?
C16 C15 C14 120.2(2) . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.1(3) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O2 C21 C7 115.18(15) . . ?
O2 C21 H21A 108.5 . . ?
C7 C21 H21A 108.5 . . ?
O2 C21 H21B 108.5 . . ?
C7 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
O1 C22 C1 112.87(15) . . ?
O1 C22 H22A 109.0 . . ?
C1 C22 H22A 109.0 . . ?
O1 C22 H22B 109.0 . . ?
C1 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O3 C23 C24 110.49(18) . . ?
O3 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
O3 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C29 C24 C25 118.8(2) . . ?
C29 C24 C23 122.8(2) . . ?
C25 C24 C23 118.3(2) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C24 120.9(2) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
C31 C30 C1 117.37(15) . . ?
C31 C30 H30A 108.0 . . ?
C1 C30 H30A 108.0 . . ?
C31 C30 H30B 108.0 . . ?
C1 C30 H30B 108.0 . . ?
H30A C30 H30B 107.2 . . ?
C64 C31 C30 126.03(19) . . ?
C64 C31 H31 117.0 . . ?
C30 C31 H31 117.0 . . ?
O8 C32 C38 110.99(15) . . ?
O8 C32 C33 108.60(14) . . ?
C38 C32 C33 118.53(15) . . ?
O8 C32 H32 106.0 . . ?
C38 C32 H32 106.0 . . ?
C33 C32 H32 106.0 . . ?
C60 C33 C59 108.72(14) . . ?
C60 C33 C32 107.16(14) . . ?
C59 C33 C32 103.52(13) . . ?
C60 C33 C34 109.61(13) . . ?
C59 C33 C34 112.54(14) . . ?
C32 C33 C34 114.92(13) . . ?
C35 C34 C42 108.63(14) . . ?
C35 C34 C62 106.85(14) . . ?
C42 C34 C62 107.77(14) . . ?
C35 C34 C33 110.00(14) . . ?
C42 C34 C33 111.95(14) . . ?
C62 C34 C33 111.46(13) . . ?
C39 C35 C36 109.06(18) . . ?
C39 C35 C34 125.65(17) . . ?
C36 C35 C34 125.11(17) . . ?
C35 C36 C41 105.98(19) . . ?
C35 C36 C37 120.58(18) . . ?
C41 C36 C37 115.1(2) . . ?
C35 C36 H36 104.5 . . ?
C41 C36 H36 104.5 . . ?
C37 C36 H36 104.5 . . ?
C38 C37 C36 114.69(19) . . ?
C38 C37 H37A 108.6 . . ?
C36 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 C32 115.82(17) . . ?
C37 C38 H38A 108.3 . . ?
C32 C38 H38A 108.3 . . ?
C37 C38 H38B 108.3 . . ?
C32 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C35 C39 C40 112.33(19) . . ?
C35 C39 H39 123.8 . . ?
C40 C39 H39 123.8 . . ?
C39 C40 C41 102.88(17) . . ?
C39 C40 H40A 111.2 . . ?
C41 C40 H40A 111.2 . . ?
C39 C40 H40B 111.2 . . ?
C41 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C36 C41 C40 105.50(18) . . ?
C36 C41 H41A 110.6 . . ?
C40 C41 H41A 110.6 . . ?
C36 C41 H41B 110.6 . . ?
C40 C41 H41B 110.6 . . ?
H41A C41 H41B 108.8 . . ?
C43 C42 C34 115.51(15) . . ?
C43 C42 H42A 108.4 . . ?
C34 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
C34 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C42 111.46(16) . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
O9 C44 C43 108.63(18) . . ?
O9 C44 H44A 110.0 . . ?
C43 C44 H44A 110.0 . . ?
O9 C44 H44B 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.3 . . ?
O9 C45 C46 113.75(18) . . ?
O9 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
O9 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C51 C46 C47 118.4(2) . . ?
C51 C46 C45 121.5(2) . . ?
C47 C46 C45 120.1(2) . . ?
C48 C47 C46 121.1(2) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C49 C48 C47 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 119.8(2) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 120.6(3) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C46 C51 C50 120.0(3) . . ?
C46 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
O8 C52 C53 110.50(18) . . ?
O8 C52 H52A 109.6 . . ?
C53 C52 H52A 109.6 . . ?
O8 C52 H52B 109.6 . . ?
C53 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C58 C53 C54 118.4(2) . . ?
C58 C53 C52 118.8(2) . . ?
C54 C53 C52 122.61(19) . . ?
C55 C54 C53 120.7(2) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 120.1(3) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 119.4(2) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C58 C57 C56 120.7(3) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C53 120.7(3) . . ?
C57 C58 H58 119.6 . . ?
C53 C58 H58 119.6 . . ?
O6 C59 C33 113.13(14) . . ?
O6 C59 H59A 109.0 . . ?
C33 C59 H59A 109.0 . . ?
O6 C59 H59B 109.0 . . ?
C33 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C61 C60 C33 116.25(14) . . ?
C61 C60 H60A 108.2 . . ?
C33 C60 H60A 108.2 . . ?
C61 C60 H60B 108.2 . . ?
C33 C60 H60B 108.2 . . ?
H60A C60 H60B 107.4 . . ?
C63 C61 C60 126.29(18) . . ?
C63 C61 H61 116.9 . . ?
C60 C61 H61 116.9 . . ?
O7 C62 C34 114.45(14) . . ?
O7 C62 H62A 108.6 . . ?
C34 C62 H62A 108.6 . . ?
O7 C62 H62B 108.6 . . ?
C34 C62 H62B 108.6 . . ?
H62A C62 H62B 107.6 . . ?

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
C30 C1 C2 O3 -167.83(14) . . . . ?
C22 C1 C2 O3 -53.21(17) . . . . ?
C7 C1 C2 O3 70.35(18) . . . . ?
C30 C1 C2 C3 64.8(2) . . . . ?
C22 C1 C2 C3 179.43(16) . . . . ?
C7 C1 C2 C3 -57.0(2) . . . . ?
C3 C2 O3 C23 -83.7(2) . . . . ?
C1 C2 O3 C23 144.77(18) . . . . ?
O3 C2 C3 C4 -52.9(2) . . . . ?
C1 C2 C3 C4 73.3(2) . . . . ?
C2 C3 C4 C5 -79.3(2) . . . . ?
C2 C1 C7 C6 63.66(18) . . . . ?
C30 C1 C7 C6 -57.24(18) . . . . ?
C22 C1 C7 C6 -177.98(14) . . . . ?
C2 C1 C7 C11 -57.76(19) . . . . ?
C30 C1 C7 C11 -178.66(14) . . . . ?
C22 C1 C7 C11 60.60(19) . . . . ?
C2 C1 C7 C21 -178.55(14) . . . . ?
C30 C1 C7 C21 60.55(17) . . . . ?
C22 C1 C7 C21 -60.19(19) . . . . ?
C11 C7 C6 C10 -130.3(2) . . . . ?
C21 C7 C6 C10 -14.5(3) . . . . ?
C1 C7 C6 C10 106.9(2) . . . . ?
C11 C7 C6 C5 44.5(2) . . . . ?
C21 C7 C6 C5 160.35(19) . . . . ?
C1 C7 C6 C5 -78.3(2) . . . . ?
C10 C6 C5 C8 -13.3(3) . . . . ?
C7 C6 C5 C8 171.12(18) . . . . ?
C10 C6 C5 C4 -146.2(2) . . . . ?
C7 C6 C5 C4 38.2(3) . . . . ?
C9 C8 C5 C6 16.8(3) . . . . ?
C9 C8 C5 C4 152.7(2) . . . . ?
C3 C4 C5 C6 35.9(3) . . . . ?
C3 C4 C5 C8 -93.3(3) . . . . ?
C5 C8 C9 C10 -13.8(3) . . . . ?
C5 C6 C10 C9 4.3(3) . . . . ?
C7 C6 C10 C9 179.9(2) . . . . ?
C8 C9 C10 C6 6.2(3) . . . . ?
C6 C7 C11 C12 60.3(2) . . . . ?
C21 C7 C11 C12 -54.6(2) . . . . ?
C1 C7 C11 C12 -177.89(15) . . . . ?
C7 C11 C12 C13 -166.32(17) . . . . ?
C13 O4 C14 C15 -70.2(3) . . . . ?
C14 O4 C13 C12 -177.26(19) . . . . ?
C11 C12 C13 O4 64.8(2) . . . . ?
O4 C14 C15 C20 142.8(2) . . . . ?
O4 C14 C15 C16 -37.8(3) . . . . ?
C20 C15 C16 C17 0.2(3) . . . . ?
C14 C15 C16 C17 -179.2(2) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C16 C15 C20 C19 -0.2(3) . . . . ?
C14 C15 C20 C19 179.3(2) . . . . ?
C18 C19 C20 C15 0.2(4) . . . . ?
C6 C7 C21 O2 -168.50(15) . . . . ?
C11 C7 C21 O2 -51.6(2) . . . . ?
C1 C7 C21 O2 71.47(19) . . . . ?
C2 C1 C22 O1 -156.66(15) . . . . ?
C30 C1 C22 O1 -42.98(19) . . . . ?
C7 C1 C22 O1 78.00(19) . . . . ?
C2 O3 C23 C24 164.14(19) . . . . ?
O3 C23 C24 C29 -26.1(3) . . . . ?
O3 C23 C24 C25 159.1(2) . . . . ?
C29 C24 C25 C26 -0.8(5) . . . . ?
C23 C24 C25 C26 174.2(3) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C25 C26 C27 C28 -0.5(6) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C27 C28 C29 C24 -0.6(4) . . . . ?
C25 C24 C29 C28 0.8(4) . . . . ?
C23 C24 C29 C28 -174.0(2) . . . . ?
C2 C1 C30 C31 53.2(2) . . . . ?
C22 C1 C30 C31 -57.7(2) . . . . ?
C7 C1 C30 C31 178.98(15) . . . . ?
C1 C30 C31 C64 -131.5(2) . . . . ?
C52 O8 C32 C38 83.0(2) . . . . ?
C52 O8 C32 C33 -144.98(18) . . . . ?
O8 C32 C33 C60 168.73(13) . . . . ?
C38 C32 C33 C60 -63.45(19) . . . . ?
O8 C32 C33 C59 53.92(17) . . . . ?
C38 C32 C33 C59 -178.26(16) . . . . ?
O8 C32 C33 C34 -69.21(18) . . . . ?
C38 C32 C33 C34 58.6(2) . . . . ?
C60 C33 C34 C35 55.82(18) . . . . ?
C59 C33 C34 C35 176.93(14) . . . . ?
C32 C33 C34 C35 -64.91(19) . . . . ?
C60 C33 C34 C42 176.69(14) . . . . ?
C59 C33 C34 C42 -62.20(18) . . . . ?
C32 C33 C34 C42 56.0(2) . . . . ?
C60 C33 C34 C62 -62.51(18) . . . . ?
C59 C33 C34 C62 58.60(19) . . . . ?
C32 C33 C34 C62 176.76(14) . . . . ?
C42 C34 C35 C39 129.1(2) . . . . ?
C62 C34 C35 C39 13.1(3) . . . . ?
C33 C34 C35 C39 -108.0(2) . . . . ?
C42 C34 C35 C36 -45.4(2) . . . . ?
C62 C34 C35 C36 -161.42(19) . . . . ?
C33 C34 C35 C36 77.4(2) . . . . ?
C39 C35 C36 C41 15.4(3) . . . . ?
C34 C35 C36 C41 -169.31(18) . . . . ?
C39 C35 C36 C37 148.4(2) . . . . ?
C34 C35 C36 C37 -36.3(3) . . . . ?
C35 C36 C37 C38 -36.4(3) . . . . ?
C41 C36 C37 C38 92.6(3) . . . . ?
C36 C37 C38 C32 77.9(3) . . . . ?
O8 C32 C38 C37 53.6(2) . . . . ?
C33 C32 C38 C37 -73.1(2) . . . . ?
C36 C35 C39 C40 -3.5(3) . . . . ?
C34 C35 C39 C40 -178.77(18) . . . . ?
C35 C39 C40 C41 -9.5(3) . . . . ?
C35 C36 C41 C40 -20.8(3) . . . . ?
C37 C36 C41 C40 -156.7(2) . . . . ?
C39 C40 C41 C36 18.2(3) . . . . ?
C35 C34 C42 C43 -61.5(2) . . . . ?
C62 C34 C42 C43 54.0(2) . . . . ?
C33 C34 C42 C43 176.88(15) . . . . ?
C34 C42 C43 C44 167.66(17) . . . . ?
C45 O9 C44 C43 177.45(18) . . . . ?
C42 C43 C44 O9 -64.2(2) . . . . ?
C44 O9 C45 C46 70.1(3) . . . . ?
O9 C45 C46 C51 -141.7(2) . . . . ?
O9 C45 C46 C47 38.9(3) . . . . ?
C51 C46 C47 C48 -0.1(3) . . . . ?
C45 C46 C47 C48 179.4(2) . . . . ?
C46 C47 C48 C49 0.4(4) . . . . ?
C47 C48 C49 C50 -0.5(4) . . . . ?
C48 C49 C50 C51 0.3(4) . . . . ?
C47 C46 C51 C50 -0.2(3) . . . . ?
C45 C46 C51 C50 -179.6(2) . . . . ?
C49 C50 C51 C46 0.1(4) . . . . ?
C32 O8 C52 C53 -166.57(19) . . . . ?
O8 C52 C53 C58 -157.5(3) . . . . ?
O8 C52 C53 C54 27.3(4) . . . . ?
C58 C53 C54 C55 -1.3(4) . . . . ?
C52 C53 C54 C55 173.9(3) . . . . ?
C53 C54 C55 C56 1.2(4) . . . . ?
C54 C55 C56 C57 -1.1(5) . . . . ?
C55 C56 C57 C58 1.2(6) . . . . ?
C56 C57 C58 C53 -1.3(6) . . . . ?
C54 C53 C58 C57 1.3(5) . . . . ?
C52 C53 C58 C57 -174.1(3) . . . . ?
C60 C33 C59 O6 42.71(19) . . . . ?
C32 C33 C59 O6 156.40(15) . . . . ?
C34 C33 C59 O6 -78.91(18) . . . . ?
C59 C33 C60 C61 56.66(19) . . . . ?
C32 C33 C60 C61 -54.63(19) . . . . ?
C34 C33 C60 C61 -179.95(14) . . . . ?
C33 C60 C61 C63 125.3(2) . . . . ?
C35 C34 C62 O7 166.64(14) . . . . ?
C42 C34 C62 O7 50.05(19) . . . . ?
C33 C34 C62 O7 -73.16(19) . . . . ?

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.053

