# Electronic Supplementary Material (ESI) for RSC Advances.
# 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 
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data_cu_20160229B_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1471130'
_audit_update_record             
;
2018-05-30 deposited with the CCDC.
2018-11-12 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         ?
_chemical_formula_sum            'C15 H26 O3'
_chemical_formula_weight         254.36

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           1
_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'

_cell_length_a                   6.9631(10)
_cell_length_b                   10.2646(14)
_cell_length_c                   11.2511(15)
_cell_angle_alpha                74.472(6)
_cell_angle_beta                 81.297(6)
_cell_angle_gamma                70.974(6)
_cell_volume                     730.66(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      4.09
_cell_measurement_theta_max      68.45

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.623
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15859
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.088
_diffrn_reflns_theta_max         68.490
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             5123
_reflns_number_gt                4571
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_max     0.908
_reflns_Friedel_fraction_full    0.913

_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)+(0.0405P)²+0.0878P] 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_abs_structure_details 
;
 Flack x determined using 1957 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.13(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5123
_refine_ls_number_parameters     338
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
O001 O 0.7727(3) 0.6050(2) 0.57352(16) 0.0475(5) Uani 1 1 d . . . . .
H001 H 0.7618 0.5323 0.5617 0.071 Uiso 1 1 calc R U . . .
C1 C 1.0333(5) 0.1451(3) 0.8195(3) 0.0608(8) Uani 1 1 d . . . . .
H00H H 1.0015 0.0734 0.8885 0.073 Uiso 1 1 calc R U . . .
H00J H 1.1801 0.1240 0.8062 0.073 Uiso 1 1 calc R U . . .
O002 O 0.7299(4) 0.3613(2) 0.57592(18) 0.0556(5) Uani 1 1 d . . . . .
H002 H 0.6271 0.3705 0.5434 0.083 Uiso 1 1 calc R U . . .
C2 C 0.9407(6) 0.1499(4) 0.7027(4) 0.0722(10) Uani 1 1 d . . . . .
H00M H 0.9219 0.0590 0.7074 0.087 Uiso 1 1 calc R U . . .
H00O H 1.0303 0.1710 0.6302 0.087 Uiso 1 1 calc R U . . .
O3 O 0.4537(4) 0.3553(3) 0.9715(2) 0.0703(7) Uani 1 1 d . . . . .
C3 C 0.7341(5) 0.2665(3) 0.6942(3) 0.0479(6) Uani 1 1 d . . . . .
H3 H 0.6242 0.2234 0.7049 0.057 Uiso 1 1 calc R U . . .
O004 O 0.4062(3) 0.4053(2) 0.45371(17) 0.0515(5) Uani 1 1 d . . . . .
H004 H 0.310(7) 0.485(4) 0.4689(8) 0.077 Uiso 1 1 calc R U . . .
C4 C 0.7140(4) 0.3400(3) 0.8029(2) 0.0380(6) Uani 1 1 d . . . . .
O005 O 0.1222(3) 0.6434(2) 0.45845(17) 0.0556(5) Uani 1 1 d . . . . .
H005 H 0.0148 0.6264 0.4862 0.083 Uiso 1 1 calc R U . . .
C5 C 0.5757(4) 0.2793(3) 0.9106(3) 0.0508(7) Uani 1 1 d . . . . .
O6 O -0.0540(4) 0.8696(3) 0.1178(2) 0.0747(7) Uani 1 1 d . . . . .
C6 C 0.6131(4) 0.5019(3) 0.7708(2) 0.0389(6) Uani 1 1 d . . . . .
H6 H 0.5010 0.5213 0.7206 0.047 Uiso 1 1 calc R U . . .
H00B H 0.5542 0.5294 0.8475 0.047 Uiso 1 1 calc R U . . .
C007 C 0.0931(4) 0.7433(3) 0.3424(2) 0.0434(6) Uani 1 1 d . . . . .
H007 H -0.0531 0.7847 0.3312 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7406(4) 0.6007(3) 0.7036(2) 0.0416(6) Uani 1 1 d . . . . .
C00B C 0.2014(4) 0.6768(3) 0.2302(2) 0.0360(5) Uani 1 1 d . . . . .
C00C C 0.0608(4) 0.7512(3) 0.1234(3) 0.0490(7) Uani 1 1 d . . . . .
C00E C 0.4365(4) 0.4155(3) 0.3227(2) 0.0442(6) Uani 1 1 d . . . . .
C00F C 0.3974(4) 0.7277(3) 0.1947(2) 0.0419(6) Uani 1 1 d . . . . .
C00G C 0.5661(4) 0.6272(3) 0.2771(3) 0.0488(7) Uani 1 1 d . . . . .
H00Y H 0.6882 0.6564 0.2521 0.059 Uiso 1 1 calc R U . . .
H H 0.5251 0.6353 0.3618 0.059 Uiso 1 1 calc R U . . .
C00H C 0.6160(5) 0.4731(3) 0.2726(3) 0.0509(7) Uani 1 1 d . . . . .
H00Z H 0.7319 0.4168 0.3208 0.061 Uiso 1 1 calc R U . . .
HA H 0.6535 0.4647 0.1877 0.061 Uiso 1 1 calc R U . . .
C00J C 0.2465(4) 0.5149(3) 0.2553(2) 0.0415(6) Uani 1 1 d . . . . .
H00 H 0.1289 0.4915 0.3029 0.050 Uiso 1 1 calc R U . . .
HB H 0.2558 0.4916 0.1762 0.050 Uiso 1 1 calc R U . . .
C9 C 1.0512(4) 0.3921(3) 0.7612(3) 0.0499(7) Uani 1 1 d . . . . .
H00C H 1.1867 0.3655 0.7893 0.060 Uiso 1 1 calc R U . . .
H00D H 1.0661 0.3789 0.6777 0.060 Uiso 1 1 calc R U . . .
C00O C 0.4769(5) 0.7410(4) 0.0584(3) 0.0608(8) Uani 1 1 d . . . . .
H0AA H 0.5109 0.6505 0.0384 0.091 Uiso 1 1 calc R U . . .
HC H 0.5960 0.7721 0.0447 0.091 Uiso 1 1 calc R U . . .
HD H 0.3735 0.8087 0.0069 0.091 Uiso 1 1 calc R U . . .
C00P C 0.4781(7) 0.2650(3) 0.3032(4) 0.0709(10) Uani 1 1 d . . . . .
H1AA H 0.4965 0.2734 0.2136 0.085 Uiso 1 1 calc R U . . .
C8 C 0.9478(5) 0.5474(3) 0.7583(3) 0.0519(7) Uani 1 1 d . . . . .
H00K H 1.0342 0.6026 0.7093 0.062 Uiso 1 1 calc R U . . .
H00L H 0.9300 0.5612 0.8417 0.062 Uiso 1 1 calc R U . . .
C00S C 0.3260(5) 0.8737(3) 0.2254(3) 0.0590(8) Uani 1 1 d . . . . .
H2AA H 0.4411 0.8992 0.2405 0.071 Uiso 1 1 calc R U . . .
HE H 0.2556 0.9457 0.1578 0.071 Uiso 1 1 calc R U . . .
C00U C 0.0613(6) 0.6797(4) 0.0229(3) 0.0695(10) Uani 1 1 d . . . . .
H3AA H -0.0087 0.7486 -0.0451 0.104 Uiso 1 1 calc R U . . .
HF H -0.0062 0.6081 0.0544 0.104 Uiso 1 1 calc R U . . .
HG H 0.1993 0.6367 -0.0049 0.104 Uiso 1 1 calc R U . . .
C00V C 0.1838(6) 0.8605(4) 0.3404(4) 0.0696(10) Uani 1 1 d . . . . .
H4AA H 0.0766 0.9493 0.3390 0.083 Uiso 1 1 calc R U . . .
HH H 0.2578 0.8369 0.4135 0.083 Uiso 1 1 calc R U . . .
C00Z C 0.2986(10) 0.2072(5) 0.3495(7) 0.125(2) Uani 1 1 d . . . . .
H5AA H 0.3331 0.1127 0.3381 0.187 Uiso 1 1 calc R U . . .
HI H 0.1828 0.2666 0.3040 0.187 Uiso 1 1 calc R U . . .
HJ H 0.2665 0.2059 0.4358 0.187 Uiso 1 1 calc R U . . .
C010 C 0.6767(10) 0.1613(5) 0.3572(6) 0.1133(19) Uani 1 1 d . . . . .
H01A H 0.6916 0.0682 0.3479 0.170 Uiso 1 1 calc R U . . .
H01B H 0.6724 0.1592 0.4434 0.170 Uiso 1 1 calc R U . . .
H01C H 0.7902 0.1918 0.3141 0.170 Uiso 1 1 calc R U . . .
C15 C 0.5885(6) 0.1248(4) 0.9438(4) 0.0767(11) Uani 1 1 d . . . . .
H00P H 0.6558 0.0829 0.8760 0.115 Uiso 1 1 calc R U . . .
H00Q H 0.4537 0.1154 0.9606 0.115 Uiso 1 1 calc R U . . .
H00R H 0.6641 0.0775 1.0158 0.115 Uiso 1 1 calc R U . . .
C14 C 0.9462(5) 0.2920(4) 0.9803(3) 0.0606(8) Uani 1 1 d . . . . .
H00E H 1.0854 0.2712 0.9974 0.091 Uiso 1 1 calc R U . . .
H00F H 0.8901 0.2209 1.0332 0.091 Uiso 1 1 calc R U . . .
H00G H 0.8691 0.3832 0.9951 0.091 Uiso 1 1 calc R U . . .
C13 C 0.7423(9) 0.8572(4) 0.6490(5) 0.1017(17) Uani 1 1 d . . . . .
H00S H 0.7467 0.8682 0.5613 0.153 Uiso 1 1 calc R U . . .
H00T H 0.8785 0.8213 0.6753 0.153 Uiso 1 1 calc R U . . .
H00U H 0.6761 0.9473 0.6690 0.153 Uiso 1 1 calc R U . . .
C12 C 0.4122(8) 0.8064(4) 0.6723(5) 0.0982(16) Uani 1 1 d . . . . .
H00V H 0.3494 0.9019 0.6811 0.147 Uiso 1 1 calc R U . . .
H00W H 0.3337 0.7470 0.7214 0.147 Uiso 1 1 calc R U . . .
H00X H 0.4180 0.8043 0.5870 0.147 Uiso 1 1 calc R U . . .
C11 C 0.6239(6) 0.7534(3) 0.7149(3) 0.0604(9) Uani 1 1 d . . . . .
H11 H 0.6107 0.7528 0.8030 0.073 Uiso 1 1 calc R U . . .
C10 C 0.9366(4) 0.2929(3) 0.8448(3) 0.0434(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C7 1.438(3) . ?
O001 H001 0.8200 . ?
C1 C10 1.530(4) . ?
C1 C2 1.532(5) . ?
C1 H00H 0.9700 . ?
C1 H00J 0.9700 . ?
O002 C3 1.421(4) . ?
O002 H002 0.8200 . ?
C2 C3 1.540(5) . ?
C2 H00M 0.9700 . ?
C2 H00O 0.9700 . ?
O3 C5 1.216(4) . ?
C3 C4 1.567(4) . ?
C3 H3 0.9800 . ?
O004 C00E 1.437(3) . ?
O004 H004 0.91(4) . ?
C4 C6 1.542(4) . ?
C4 C5 1.555(4) . ?
C4 C10 1.572(4) . ?
O005 C007 1.423(3) . ?
O005 H005 0.8200 . ?
C5 C15 1.505(5) . ?
O6 C00C 1.208(4) . ?
C6 C7 1.537(4) . ?
C6 H6 0.9700 . ?
C6 H00B 0.9700 . ?
C007 C00V 1.524(5) . ?
C007 C00B 1.570(4) . ?
C007 H007 0.9800 . ?
C7 C8 1.528(4) . ?
C7 C11 1.542(4) . ?
C00B C00C 1.538(4) . ?
C00B C00J 1.542(4) . ?
C00B C00F 1.576(4) . ?
C00C C00U 1.503(5) . ?
C00E C00H 1.524(4) . ?
C00E C00J 1.541(4) . ?
C00E C00P 1.546(4) . ?
C00F C00G 1.527(4) . ?
C00F C00S 1.534(4) . ?
C00F C00O 1.535(4) . ?
C00G C00H 1.518(5) . ?
C00G H00Y 0.9700 . ?
C00G H 0.9700 . ?
C00H H00Z 0.9700 . ?
C00H HA 0.9700 . ?
C00J H00 0.9700 . ?
C00J HB 0.9700 . ?
C9 C8 1.514(4) . ?
C9 C10 1.532(4) . ?
C9 H00C 0.9700 . ?
C9 H00D 0.9700 . ?
C00O H0AA 0.9600 . ?
C00O HC 0.9600 . ?
C00O HD 0.9600 . ?
C00P C00Z 1.518(7) . ?
C00P C010 1.538(6) . ?
C00P H1AA 0.9800 . ?
C8 H00K 0.9700 . ?
C8 H00L 0.9700 . ?
C00S C00V 1.510(5) . ?
C00S H2AA 0.9700 . ?
C00S HE 0.9700 . ?
C00U H3AA 0.9600 . ?
C00U HF 0.9600 . ?
C00U HG 0.9600 . ?
C00V H4AA 0.9700 . ?
C00V HH 0.9700 . ?
C00Z H5AA 0.9600 . ?
C00Z HI 0.9600 . ?
C00Z HJ 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C15 H00P 0.9600 . ?
C15 H00Q 0.9600 . ?
C15 H00R 0.9600 . ?
C14 C10 1.533(4) . ?
C14 H00E 0.9600 . ?
C14 H00F 0.9600 . ?
C14 H00G 0.9600 . ?
C13 C11 1.526(5) . ?
C13 H00S 0.9600 . ?
C13 H00T 0.9600 . ?
C13 H00U 0.9600 . ?
C12 C11 1.500(6) . ?
C12 H00V 0.9600 . ?
C12 H00W 0.9600 . ?
C12 H00X 0.9600 . ?
C11 H11 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
C7 O001 H001 109.5 . . ?
C10 C1 C2 105.3(3) . . ?
C10 C1 H00H 110.7 . . ?
C2 C1 H00H 110.7 . . ?
C10 C1 H00J 110.7 . . ?
C2 C1 H00J 110.7 . . ?
H00H C1 H00J 108.8 . . ?
C3 O002 H002 109.5 . . ?
C1 C2 C3 107.5(3) . . ?
C1 C2 H00M 110.2 . . ?
C3 C2 H00M 110.2 . . ?
C1 C2 H00O 110.2 . . ?
C3 C2 H00O 110.2 . . ?
H00M C2 H00O 108.5 . . ?
O002 C3 C2 108.8(3) . . ?
O002 C3 C4 113.0(2) . . ?
C2 C3 C4 106.6(2) . . ?
O002 C3 H3 109.5 . . ?
C2 C3 H3 109.5 . . ?
C4 C3 H3 109.5 . . ?
C00E O004 H004 109.5 . . ?
C6 C4 C5 105.8(2) . . ?
C6 C4 C3 114.7(2) . . ?
C5 C4 C3 108.6(2) . . ?
C6 C4 C10 114.1(2) . . ?
C5 C4 C10 109.2(2) . . ?
C3 C4 C10 104.4(2) . . ?
C007 O005 H005 109.5 . . ?
O3 C5 C15 117.6(3) . . ?
O3 C5 C4 121.0(3) . . ?
C15 C5 C4 121.4(3) . . ?
C7 C6 C4 119.9(2) . . ?
C7 C6 H6 107.4 . . ?
C4 C6 H6 107.3 . . ?
C7 C6 H00B 107.3 . . ?
C4 C6 H00B 107.3 . . ?
H6 C6 H00B 106.9 . . ?
O005 C007 C00V 109.3(3) . . ?
O005 C007 C00B 113.0(2) . . ?
C00V C007 C00B 106.7(2) . . ?
O005 C007 H007 109.3 . . ?
C00V C007 H007 109.3 . . ?
C00B C007 H007 109.3 . . ?
O001 C7 C8 108.5(2) . . ?
O001 C7 C6 111.4(2) . . ?
C8 C7 C6 109.3(2) . . ?
O001 C7 C11 106.4(2) . . ?
C8 C7 C11 111.9(2) . . ?
C6 C7 C11 109.3(2) . . ?
C00C C00B C00J 110.0(2) . . ?
C00C C00B C007 106.2(2) . . ?
C00J C00B C007 114.9(2) . . ?
C00C C00B C00F 107.4(2) . . ?
C00J C00B C00F 113.8(2) . . ?
C007 C00B C00F 103.9(2) . . ?
O6 C00C C00U 117.9(3) . . ?
O6 C00C C00B 120.7(3) . . ?
C00U C00C C00B 121.4(3) . . ?
O004 C00E C00H 108.5(2) . . ?
O004 C00E C00J 111.7(2) . . ?
C00H C00E C00J 109.1(2) . . ?
O004 C00E C00P 107.3(2) . . ?
C00H C00E C00P 111.7(3) . . ?
C00J C00E C00P 108.8(3) . . ?
C00G C00F C00S 110.0(3) . . ?
C00G C00F C00O 109.6(2) . . ?
C00S C00F C00O 110.1(2) . . ?
C00G C00F C00B 109.3(2) . . ?
C00S C00F C00B 102.8(2) . . ?
C00O C00F C00B 114.9(2) . . ?
C00H C00G C00F 113.7(2) . . ?
C00H C00G H00Y 108.8 . . ?
C00F C00G H00Y 108.8 . . ?
C00H C00G H 108.8 . . ?
C00F C00G H 108.8 . . ?
H00Y C00G H 107.7 . . ?
C00G C00H C00E 111.8(2) . . ?
C00G C00H H00Z 109.3 . . ?
C00E C00H H00Z 109.3 . . ?
C00G C00H HA 109.3 . . ?
C00E C00H HA 109.3 . . ?
H00Z C00H HA 107.9 . . ?
C00E C00J C00B 119.8(2) . . ?
C00E C00J H00 107.4 . . ?
C00B C00J H00 107.4 . . ?
C00E C00J HB 107.4 . . ?
C00B C00J HB 107.4 . . ?
H00 C00J HB 106.9 . . ?
C8 C9 C10 114.0(2) . . ?
C8 C9 H00C 108.8 . . ?
C10 C9 H00C 108.8 . . ?
C8 C9 H00D 108.8 . . ?
C10 C9 H00D 108.8 . . ?
H00C C9 H00D 107.6 . . ?
C00F C00O H0AA 109.5 . . ?
C00F C00O HC 109.5 . . ?
H0AA C00O HC 109.5 . . ?
C00F C00O HD 109.5 . . ?
H0AA C00O HD 109.5 . . ?
HC C00O HD 109.5 . . ?
C00Z C00P C010 111.7(4) . . ?
C00Z C00P C00E 112.5(3) . . ?
C010 C00P C00E 112.4(4) . . ?
C00Z C00P H1AA 106.6 . . ?
C010 C00P H1AA 106.6 . . ?
C00E C00P H1AA 106.6 . . ?
C9 C8 C7 111.8(2) . . ?
C9 C8 H00K 109.2 . . ?
C7 C8 H00K 109.2 . . ?
C9 C8 H00L 109.2 . . ?
C7 C8 H00L 109.2 . . ?
H00K C8 H00L 107.9 . . ?
C00V C00S C00F 105.8(2) . . ?
C00V C00S H2AA 110.6 . . ?
C00F C00S H2AA 110.6 . . ?
C00V C00S HE 110.6 . . ?
C00F C00S HE 110.6 . . ?
H2AA C00S HE 108.7 . . ?
C00C C00U H3AA 109.5 . . ?
C00C C00U HF 109.5 . . ?
H3AA C00U HF 109.5 . . ?
C00C C00U HG 109.5 . . ?
H3AA C00U HG 109.5 . . ?
HF C00U HG 109.5 . . ?
C00S C00V C007 107.5(3) . . ?
C00S C00V H4AA 110.2 . . ?
C007 C00V H4AA 110.2 . . ?
C00S C00V HH 110.2 . . ?
C007 C00V HH 110.2 . . ?
H4AA C00V HH 108.5 . . ?
C00P C00Z H5AA 109.5 . . ?
C00P C00Z HI 109.5 . . ?
H5AA C00Z HI 109.5 . . ?
C00P C00Z HJ 109.5 . . ?
H5AA C00Z HJ 109.5 . . ?
HI C00Z HJ 109.5 . . ?
C00P C010 H01A 109.5 . . ?
C00P C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00P C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C5 C15 H00P 109.5 . . ?
C5 C15 H00Q 109.5 . . ?
H00P C15 H00Q 109.5 . . ?
C5 C15 H00R 109.5 . . ?
H00P C15 H00R 109.5 . . ?
H00Q C15 H00R 109.5 . . ?
C10 C14 H00E 109.5 . . ?
C10 C14 H00F 109.5 . . ?
H00E C14 H00F 109.5 . . ?
C10 C14 H00G 109.5 . . ?
H00E C14 H00G 109.5 . . ?
H00F C14 H00G 109.5 . . ?
C11 C13 H00S 109.5 . . ?
C11 C13 H00T 109.5 . . ?
H00S C13 H00T 109.5 . . ?
C11 C13 H00U 109.5 . . ?
H00S C13 H00U 109.5 . . ?
H00T C13 H00U 109.5 . . ?
C11 C12 H00V 109.5 . . ?
C11 C12 H00W 109.5 . . ?
H00V C12 H00W 109.5 . . ?
C11 C12 H00X 109.5 . . ?
H00V C12 H00X 109.5 . . ?
H00W C12 H00X 109.5 . . ?
C12 C11 C13 110.0(4) . . ?
C12 C11 C7 114.0(3) . . ?
C13 C11 C7 111.9(3) . . ?
C12 C11 H11 106.8 . . ?
C13 C11 H11 106.8 . . ?
C7 C11 H11 106.8 . . ?
C1 C10 C9 108.3(2) . . ?
C1 C10 C14 111.9(3) . . ?
C9 C10 C14 109.4(3) . . ?
C1 C10 C4 104.4(2) . . ?
C9 C10 C4 108.8(2) . . ?
C14 C10 C4 113.9(2) . . ?

_refine_diff_density_max         0.117
_refine_diff_density_min         -0.119
_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_cu_20160712_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 1863078'
_audit_update_record             
;
2018-08-21 deposited with the CCDC.
2018-11-12 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         ?
_chemical_formula_sum            'C30 H52 O6'
_chemical_formula_weight         508.71

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.0560(4)
_cell_length_b                   8.2456(4)
_cell_length_c                   17.0806(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.025(2)
_cell_angle_gamma                90
_cell_volume                     1416.28(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3781
_cell_measurement_theta_min      5.10
_cell_measurement_theta_max      68.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   0.2339
_exptl_transmission_factor_max   0.7538
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.643
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7730
_diffrn_reflns_av_unetI/netI     0.1149
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.587
_diffrn_reflns_theta_max         66.588
_diffrn_reflns_theta_full        66.588
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.884
_reflns_number_total             4420
_reflns_number_gt                3373
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.684
_reflns_Friedel_fraction_max     0.777
_reflns_Friedel_fraction_full    0.777

_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 980 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4420
_refine_ls_number_parameters     339
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.1302
_refine_ls_wR_factor_ref         0.3291
_refine_ls_wR_factor_gt          0.3005
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_restrained_S_all      1.243
_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 0.2800(8) 0.3939(13) 0.9504(5) 0.074(3) Uani 1 1 d . . . . .
H1 H 0.2451 0.4661 0.9246 0.112 Uiso 1 1 calc R U . . .
C1 C 0.3711(10) 0.1414(11) 0.8309(8) 0.057(3) Uani 1 1 d . . . . .
H1A H 0.2769 0.1669 0.8328 0.069 Uiso 1 1 calc R U . . .
H1B H 0.3799 0.0252 0.8238 0.069 Uiso 1 1 calc R U . . .
O2 O 0.6148(5) 0.4979(8) 0.6806(4) 0.0419(15) Uani 1 1 d . . . . .
H2 H 0.6511 0.4239 0.7045 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4343(11) 0.1892(14) 0.9066(7) 0.061(3) Uani 1 1 d . . . . .
H2A H 0.5291 0.1674 0.9043 0.073 Uiso 1 1 calc R U . . .
H2B H 0.3970 0.1250 0.9488 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4475(11) 0.6510(11) 0.8717(6) 0.048(2) Uani 1 1 d . . . . .
H15A H 0.3872 0.6754 0.9136 0.072 Uiso 1 1 calc R U . . .
H15B H 0.4238 0.7132 0.8263 0.072 Uiso 1 1 calc R U . . .
H15C H 0.5365 0.6781 0.8874 0.072 Uiso 1 1 calc R U . . .
C14 C 0.5707(11) 0.1489(10) 0.7408(8) 0.058(3) Uani 1 1 d . . . . .
H14A H 0.5576 0.0345 0.7335 0.087 Uiso 1 1 calc R U . . .
H14B H 0.6310 0.1665 0.7836 0.087 Uiso 1 1 calc R U . . .
H14C H 0.6071 0.1950 0.6939 0.087 Uiso 1 1 calc R U . . .
C13 C 0.3161(10) 0.6013(15) 0.5073(6) 0.055(2) Uani 1 1 d . . . . .
H13A H 0.3400 0.6746 0.4660 0.082 Uiso 1 1 calc R U . . .
H13B H 0.2301 0.6300 0.5274 0.082 Uiso 1 1 calc R U . . .
H13C H 0.3136 0.4925 0.4874 0.082 Uiso 1 1 calc R U . . .
C12 C 0.4371(12) 0.7878(12) 0.5969(7) 0.055(3) Uani 1 1 d . . . . .
H12A H 0.4382 0.8554 0.5512 0.082 Uiso 1 1 calc R U . . .
H12B H 0.5198 0.7991 0.6246 0.082 Uiso 1 1 calc R U . . .
H12C H 0.3651 0.8199 0.6304 0.082 Uiso 1 1 calc R U . . .
C11 C 0.4186(8) 0.6122(10) 0.5727(5) 0.0350(18) Uani 1 1 d . . . . .
H11 H 0.5035 0.5751 0.5510 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4355(8) 0.2305(8) 0.7593(6) 0.0361(19) Uani 1 1 d . . . . .
O003 O 1.1151(5) 0.5055(8) 0.8195(4) 0.0403(15) Uani 1 1 d . . . . .
H003 H 1.1680 0.5109 0.7831 0.060 Uiso 1 1 calc R U . . .
O3 O 0.2623(5) 0.5494(7) 0.6774(4) 0.0346(13) Uani 1 1 d . . . . .
H3 H 0.2006 0.5102 0.6523 0.052 Uiso 1 1 calc R U . . .
C3 C 0.4119(9) 0.3678(13) 0.9232(6) 0.050(2) Uani 1 1 d . . . . .
H3A H 0.4733 0.4004 0.9648 0.059 Uiso 1 1 calc R U . . .
O004 O 0.7614(5) 0.4509(7) 0.8219(4) 0.0336(13) Uani 1 1 d . . . . .
H004 H 0.7028 0.4533 0.8552 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4399(7) 0.4715(9) 0.8526(5) 0.0324(17) Uani 1 1 d . . . . .
C5 C 0.4540(6) 0.4097(8) 0.7794(4) 0.0241(15) Uani 1 1 d . . . . .
O006 O 0.7798(7) 0.6056(14) 0.5488(5) 0.076(3) Uani 1 1 d . . . . .
H006 H 0.7287 0.5997 0.5861 0.114 Uiso 1 1 calc R U . . .
C6 C 0.4860(7) 0.5218(8) 0.7105(4) 0.0257(15) Uani 1 1 d . . . . .
H6 H 0.4799 0.6340 0.7291 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3858(7) 0.5005(8) 0.6434(5) 0.0266(15) Uani 1 1 d . . . . .
C009 C 0.9834(7) 0.4803(8) 0.7892(4) 0.0258(15) Uani 1 1 d . . . . .
H009 H 0.9772 0.3679 0.7710 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3419(9) 0.2157(9) 0.6894(6) 0.042(2) Uani 1 1 d . . . . .
H9A H 0.3403 0.1034 0.6724 0.050 Uiso 1 1 calc R U . . .
H9B H 0.2527 0.2441 0.7061 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3790(9) 0.3209(10) 0.6203(6) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.3136 0.3070 0.5791 0.048 Uiso 1 1 calc R U . . .
H8B H 0.4647 0.2869 0.6001 0.048 Uiso 1 1 calc R U . . .
C00C C 0.9545(6) 0.5912(8) 0.7202(5) 0.0256(15) Uani 1 1 d . . . . .
C00D C 0.9393(7) 0.5286(9) 0.6479(5) 0.0317(17) Uani 1 1 d . . . . .
C00E C 0.8787(9) 0.6796(10) 0.8795(6) 0.039(2) Uani 1 1 d . . . . .
H00A H 0.8125 0.6929 0.9203 0.047 Uiso 1 1 calc R U . . .
H00B H 0.9638 0.7145 0.9004 0.047 Uiso 1 1 calc R U . . .
C00F C 0.9434(10) 0.3499(12) 0.6279(6) 0.049(2) Uani 1 1 d . . . . .
H00C H 0.8903 0.3302 0.5822 0.073 Uiso 1 1 calc R U . . .
H00D H 0.9090 0.2882 0.6711 0.073 Uiso 1 1 calc R U . . .
H00E H 1.0336 0.3180 0.6178 0.073 Uiso 1 1 calc R U . . .
C00G C 0.9116(9) 0.6342(13) 0.5767(6) 0.047(2) Uani 1 1 d . . . . .
H00G H 0.9736 0.6017 0.5353 0.057 Uiso 1 1 calc R U . . .
C00I C 0.8871(7) 0.5013(8) 0.8568(5) 0.0290(16) Uani 1 1 d . . . . .
C00J C 0.8420(9) 0.7853(9) 0.8097(7) 0.047(2) Uani 1 1 d . . . . .
H00F H 0.7528 0.7567 0.7929 0.056 Uiso 1 1 calc R U . . .
H00H H 0.8398 0.8975 0.8268 0.056 Uiso 1 1 calc R U . . .
C00K C 0.9346(8) 0.7725(8) 0.7396(6) 0.039(2) Uani 1 1 d . . . . .
C00M C 0.9189(8) 0.3908(10) 0.9270(5) 0.0361(18) Uani 1 1 d . . . . .
H00M H 1.0044 0.4261 0.9486 0.043 Uiso 1 1 calc R U . . .
C00O C 1.0691(10) 0.8517(11) 0.7585(7) 0.054(3) Uani 1 1 d . . . . .
H00I H 1.0561 0.9650 0.7689 0.081 Uiso 1 1 calc R U . . .
H00J H 1.1279 0.8391 0.7147 0.081 Uiso 1 1 calc R U . . .
H00K H 1.1072 0.8005 0.8037 0.081 Uiso 1 1 calc R U . . .
C00U C 0.9361(10) 0.8127(14) 0.5943(7) 0.062(3) Uani 1 1 d . . . . .
H00L H 1.0311 0.8329 0.5967 0.074 Uiso 1 1 calc R U . . .
H00N H 0.8994 0.8784 0.5525 0.074 Uiso 1 1 calc R U . . .
C00W C 0.8160(10) 0.4012(16) 0.9931(6) 0.058(3) Uani 1 1 d . . . . .
H00O H 0.8373 0.3231 1.0329 0.088 Uiso 1 1 calc R U . . .
H00P H 0.7291 0.3787 0.9725 0.088 Uiso 1 1 calc R U . . .
H00Q H 0.8172 0.5081 1.0153 0.088 Uiso 1 1 calc R U . . .
C00X C 0.9344(11) 0.2115(12) 0.9020(6) 0.053(3) Uani 1 1 d . . . . .
H00R H 0.9495 0.1456 0.9475 0.080 Uiso 1 1 calc R U . . .
H00S H 1.0085 0.2014 0.8669 0.080 Uiso 1 1 calc R U . . .
H00T H 0.8548 0.1761 0.8761 0.080 Uiso 1 1 calc R U . . .
C00Y C 0.8731(10) 0.8598(12) 0.6707(8) 0.058(3) Uani 1 1 d . . . . .
H00U H 0.7788 0.8352 0.6687 0.070 Uiso 1 1 calc R U . . .
H00V H 0.8825 0.9758 0.6781 0.070 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 C3 1.422(12) . ?
O1 H1 0.8200 . ?
C1 C2 1.494(18) . ?
C1 C10 1.567(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
O2 C6 1.406(9) . ?
O2 H2 0.8200 . ?
C2 C3 1.517(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C15 C4 1.519(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 C10 1.549(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 C11 1.522(14) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 C11 1.518(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 C7 1.555(10) . ?
C11 H11 0.9800 . ?
C10 C9 1.526(14) . ?
C10 C5 1.528(9) . ?
O003 C009 1.437(10) . ?
O003 H003 0.8200 . ?
O3 C7 1.430(9) . ?
O3 H3 0.8200 . ?
C3 C4 1.505(11) . ?
C3 H3A 0.9800 . ?
O004 C00I 1.458(10) . ?
O004 H004 0.8200 . ?
C4 C5 1.357(11) . ?
C5 C6 1.530(9) . ?
O006 C00G 1.428(13) . ?
O006 H006 0.8200 . ?
C6 C7 1.537(11) . ?
C6 H6 0.9800 . ?
C7 C8 1.534(10) . ?
C009 C00I 1.516(10) . ?
C009 C00C 1.521(10) . ?
C009 H009 0.9800 . ?
C9 C8 1.511(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C00C C00D 1.347(11) . ?
C00C C00K 1.544(9) . ?
C00D C00F 1.513(12) . ?
C00D C00G 1.521(11) . ?
C00E C00J 1.522(14) . ?
C00E C00I 1.523(10) . ?
C00E H00A 0.9700 . ?
C00E H00B 0.9700 . ?
C00F H00C 0.9600 . ?
C00F H00D 0.9600 . ?
C00F H00E 0.9600 . ?
C00G C00U 1.522(17) . ?
C00G H00G 0.9800 . ?
C00I C00M 1.540(11) . ?
C00J C00K 1.521(12) . ?
C00J H00F 0.9700 . ?
C00J H00H 0.9700 . ?
C00K C00Y 1.512(15) . ?
C00K C00O 1.536(13) . ?
C00M C00W 1.534(12) . ?
C00M C00X 1.547(14) . ?
C00M H00M 0.9800 . ?
C00O H00I 0.9600 . ?
C00O H00J 0.9600 . ?
C00O H00K 0.9600 . ?
C00U C00Y 1.503(17) . ?
C00U H00L 0.9700 . ?
C00U H00N 0.9700 . ?
C00W H00O 0.9600 . ?
C00W H00P 0.9600 . ?
C00W H00Q 0.9600 . ?
C00X H00R 0.9600 . ?
C00X H00S 0.9600 . ?
C00X H00T 0.9600 . ?
C00Y H00U 0.9700 . ?
C00Y H00V 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 H1 109.5 . . ?
C2 C1 C10 112.1(7) . . ?
C2 C1 H1A 109.2 . . ?
C10 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C10 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C6 O2 H2 109.5 . . ?
C1 C2 C3 110.7(9) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 . . ?
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 . . ?
C12 C11 C13 109.8(8) . . ?
C12 C11 C7 112.3(7) . . ?
C13 C11 C7 113.0(7) . . ?
C12 C11 H11 107.1 . . ?
C13 C11 H11 107.1 . . ?
C7 C11 H11 107.1 . . ?
C9 C10 C5 109.1(7) . . ?
C9 C10 C14 110.3(8) . . ?
C5 C10 C14 111.0(6) . . ?
C9 C10 C1 108.6(7) . . ?
C5 C10 C1 109.2(7) . . ?
C14 C10 C1 108.6(8) . . ?
C009 O003 H003 109.5 . . ?
C7 O3 H3 109.5 . . ?
O1 C3 C4 110.6(8) . . ?
O1 C3 C2 110.3(9) . . ?
C4 C3 C2 112.0(8) . . ?
O1 C3 H3A 107.9 . . ?
C4 C3 H3A 107.9 . . ?
C2 C3 H3A 107.9 . . ?
C00I O004 H004 109.5 . . ?
C5 C4 C3 123.0(8) . . ?
C5 C4 C15 124.0(7) . . ?
C3 C4 C15 113.0(8) . . ?
C4 C5 C10 123.8(7) . . ?
C4 C5 C6 120.2(6) . . ?
C10 C5 C6 115.9(6) . . ?
C00G O006 H006 109.5 . . ?
O2 C6 C5 112.9(6) . . ?
O2 C6 C7 108.4(6) . . ?
C5 C6 C7 111.5(5) . . ?
O2 C6 H6 107.9 . . ?
C5 C6 H6 107.9 . . ?
C7 C6 H6 107.9 . . ?
O3 C7 C8 109.8(6) . . ?
O3 C7 C6 103.6(6) . . ?
C8 C7 C6 109.4(6) . . ?
O3 C7 C11 109.5(6) . . ?
C8 C7 C11 112.4(7) . . ?
C6 C7 C11 111.9(6) . . ?
O003 C009 C00I 107.4(6) . . ?
O003 C009 C00C 111.6(6) . . ?
C00I C009 C00C 113.6(5) . . ?
O003 C009 H009 108.0 . . ?
C00I C009 H009 108.0 . . ?
C00C C009 H009 108.0 . . ?
C8 C9 C10 114.4(7) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C8 C7 111.4(7) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C00D C00C C009 120.1(6) . . ?
C00D C00C C00K 123.6(7) . . ?
C009 C00C C00K 116.1(7) . . ?
C00C C00D C00F 125.2(7) . . ?
C00C C00D C00G 122.3(8) . . ?
C00F C00D C00G 112.5(8) . . ?
C00J C00E C00I 111.5(7) . . ?
C00J C00E H00A 109.3 . . ?
C00I C00E H00A 109.3 . . ?
C00J C00E H00B 109.3 . . ?
C00I C00E H00B 109.3 . . ?
H00A C00E H00B 108.0 . . ?
C00D C00F H00C 109.5 . . ?
C00D C00F H00D 109.5 . . ?
H00C C00F H00D 109.5 . . ?
C00D C00F H00E 109.5 . . ?
H00C C00F H00E 109.5 . . ?
H00D C00F H00E 109.5 . . ?
O006 C00G C00D 110.0(7) . . ?
O006 C00G C00U 112.1(9) . . ?
C00D C00G C00U 111.5(9) . . ?
O006 C00G H00G 107.7 . . ?
C00D C00G H00G 107.7 . . ?
C00U C00G H00G 107.7 . . ?
O004 C00I C009 102.2(6) . . ?
O004 C00I C00E 109.3(6) . . ?
C009 C00I C00E 109.9(6) . . ?
O004 C00I C00M 109.2(6) . . ?
C009 C00I C00M 113.1(6) . . ?
C00E C00I C00M 112.5(7) . . ?
C00K C00J C00E 115.4(7) . . ?
C00K C00J H00F 108.4 . . ?
C00E C00J H00F 108.4 . . ?
C00K C00J H00H 108.4 . . ?
C00E C00J H00H 108.4 . . ?
H00F C00J H00H 107.5 . . ?
C00Y C00K C00J 109.2(7) . . ?
C00Y C00K C00O 108.7(8) . . ?
C00J C00K C00O 110.2(9) . . ?
C00Y C00K C00C 110.2(8) . . ?
C00J C00K C00C 108.4(6) . . ?
C00O C00K C00C 110.0(6) . . ?
C00W C00M C00I 113.7(7) . . ?
C00W C00M C00X 108.9(8) . . ?
C00I C00M C00X 111.8(7) . . ?
C00W C00M H00M 107.4 . . ?
C00I C00M H00M 107.4 . . ?
C00X C00M H00M 107.4 . . ?
C00K C00O H00I 109.5 . . ?
C00K C00O H00J 109.5 . . ?
H00I C00O H00J 109.5 . . ?
C00K C00O H00K 109.5 . . ?
H00I C00O H00K 109.5 . . ?
H00J C00O H00K 109.5 . . ?
C00Y C00U C00G 110.7(8) . . ?
C00Y C00U H00L 109.5 . . ?
C00G C00U H00L 109.5 . . ?
C00Y C00U H00N 109.5 . . ?
C00G C00U H00N 109.5 . . ?
H00L C00U H00N 108.1 . . ?
C00M C00W H00O 109.5 . . ?
C00M C00W H00P 109.5 . . ?
H00O C00W H00P 109.5 . . ?
C00M C00W H00Q 109.5 . . ?
H00O C00W H00Q 109.5 . . ?
H00P C00W H00Q 109.5 . . ?
C00M C00X H00R 109.5 . . ?
C00M C00X H00S 109.5 . . ?
H00R C00X H00S 109.5 . . ?
C00M C00X H00T 109.5 . . ?
H00R C00X H00T 109.5 . . ?
H00S C00X H00T 109.5 . . ?
C00U C00Y C00K 112.4(7) . . ?
C00U C00Y H00U 109.1 . . ?
C00K C00Y H00U 109.1 . . ?
C00U C00Y H00V 109.1 . . ?
C00K C00Y H00V 109.1 . . ?
H00U C00Y H00V 107.9 . . ?

_refine_diff_density_max         0.576
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.158

