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

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

data_POAA
_database_code_depnum_ccdc_archive 'CCDC 1587654'
_audit_update_record             
;
2017-11-26 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H24 O3'
_chemical_formula_weight         264.35

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'

_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                   6.0145(3)
_cell_length_b                   8.0625(5)
_cell_length_c                   16.0814(9)
_cell_angle_alpha                96.122(2)
_cell_angle_beta                 94.613(2)
_cell_angle_gamma                100.073(2)
_cell_volume                     759.50(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2498
_cell_measurement_theta_min      2.5608
_cell_measurement_theta_max      24.5921

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6630
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.561
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2662
_reflns_number_gt                1890
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/7 (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)+(0.0646P)²+0.1279P] 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_number_reflns         2662
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.4756(2) 0.27330(19) 0.54394(8) 0.0667(4) Uani 1 1 d . . . . .
O2 O 0.8058(3) 0.07637(18) 0.55249(8) 0.0696(4) Uani 1 1 d . . . . .
O3 O 0.9179(3) 0.1484(2) 0.43102(9) 0.0838(5) Uani 1 1 d . . . . .
H3 H 0.999169 0.077834 0.436791 0.126 Uiso 1 1 calc R U . . .
C1 C 0.7919(4) 0.1540(3) 0.49314(12) 0.0570(5) Uani 1 1 d . . . . .
C2 C 0.6228(4) 0.2683(3) 0.48030(12) 0.0669(6) Uani 1 1 d . . . . .
H2A H 0.704175 0.382337 0.477813 0.080 Uiso 1 1 calc R U . . .
H2B H 0.533026 0.229781 0.426667 0.080 Uiso 1 1 calc R U . . .
C3 C 0.5518(3) 0.3740(2) 0.61882(11) 0.0461(4) Uani 1 1 d . . . . .
C4 C 0.7672(3) 0.4683(2) 0.63918(11) 0.0503(5) Uani 1 1 d . . . . .
H4 H 0.875890 0.465581 0.601322 0.060 Uiso 1 1 calc R U . . .
C5 C 0.8204(3) 0.5667(2) 0.71614(11) 0.0472(5) Uani 1 1 d . . . . .
H5 H 0.966428 0.629752 0.728973 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6660(3) 0.5759(2) 0.77526(10) 0.0394(4) Uani 1 1 d . . . . .
C7 C 0.4515(3) 0.4768(2) 0.75258(11) 0.0456(4) Uani 1 1 d . . . . .
H7 H 0.342601 0.477097 0.790482 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3954(3) 0.3787(2) 0.67631(11) 0.0494(5) Uani 1 1 d . . . . .
H8 H 0.249978 0.314590 0.663338 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7346(3) 0.6815(2) 0.86138(10) 0.0448(4) Uani 1 1 d . . . . .
C10 C 0.5318(4) 0.6883(3) 0.91217(12) 0.0681(6) Uani 1 1 d . . . . .
H10A H 0.417964 0.732441 0.880535 0.102 Uiso 1 1 calc R U . . .
H10B H 0.580184 0.760737 0.964146 0.102 Uiso 1 1 calc R U . . .
H10C H 0.469689 0.576114 0.923753 0.102 Uiso 1 1 calc R U . . .
C11 C 0.8962(4) 0.5909(3) 0.91049(13) 0.0735(7) Uani 1 1 d . . . . .
H11A H 0.820295 0.477982 0.915772 0.110 Uiso 1 1 calc R U . . .
H11B H 0.941523 0.652558 0.965406 0.110 Uiso 1 1 calc R U . . .
H11C H 1.027870 0.585424 0.881058 0.110 Uiso 1 1 calc R U . . .
C12 C 0.8659(3) 0.8622(2) 0.85517(11) 0.0492(5) Uani 1 1 d . . . . .
H12A H 0.933841 0.908358 0.911484 0.059 Uiso 1 1 calc R U . . .
H12B H 0.990253 0.848275 0.821795 0.059 Uiso 1 1 calc R U . . .
C13 C 0.7534(3) 1.0013(2) 0.81996(11) 0.0533(5) Uani 1 1 d . . . . .
C14 C 0.6195(4) 1.0862(3) 0.88324(14) 0.0741(7) Uani 1 1 d . . . . .
H14A H 0.571876 1.182091 0.861448 0.111 Uiso 1 1 calc R U . . .
H14B H 0.713756 1.123464 0.935238 0.111 Uiso 1 1 calc R U . . .
H14C H 0.488492 1.006422 0.892862 0.111 Uiso 1 1 calc R U . . .
C15 C 0.9492(5) 1.1378(3) 0.80193(17) 0.0883(8) Uani 1 1 d . . . . .
H15A H 1.033493 1.089996 0.760291 0.132 Uiso 1 1 calc R U . . .
H15B H 1.047570 1.178554 0.852699 0.132 Uiso 1 1 calc R U . . .
H15C H 0.889215 1.230299 0.781500 0.132 Uiso 1 1 calc R U . . .
C16 C 0.5999(5) 0.9385(3) 0.73866(13) 0.0779(7) Uani 1 1 d . . . . .
H16A H 0.684352 0.888422 0.697798 0.117 Uiso 1 1 calc R U . . .
H16B H 0.544476 1.032172 0.717569 0.117 Uiso 1 1 calc R U . . .
H16C H 0.474033 0.855130 0.749375 0.117 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 1.376(2) . ?
O1 C2 1.408(2) . ?
O2 C1 1.201(2) . ?
O3 C1 1.303(2) . ?
O3 H3 0.8200 . ?
C1 C2 1.504(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.373(2) . ?
C3 C4 1.377(3) . ?
C4 C5 1.379(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(2) . ?
C6 C9 1.532(2) . ?
C7 C8 1.370(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.527(3) . ?
C9 C11 1.533(3) . ?
C9 C12 1.549(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.542(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C16 1.523(3) . ?
C13 C14 1.526(3) . ?
C13 C15 1.534(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C2 118.92(15) . . ?
C1 O3 H3 109.5 . . ?
O2 C1 O3 124.7(2) . . ?
O2 C1 C2 124.07(18) . . ?
O3 C1 C2 111.19(17) . . ?
O1 C2 C1 113.55(17) . . ?
O1 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
O1 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C8 C3 O1 115.56(15) . . ?
C8 C3 C4 119.06(15) . . ?
O1 C3 C4 125.37(16) . . ?
C3 C4 C5 119.49(16) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 122.98(16) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 115.60(15) . . ?
C5 C6 C9 121.33(15) . . ?
C7 C6 C9 122.98(15) . . ?
C8 C7 C6 122.22(16) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C3 120.64(16) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C10 C9 C6 112.08(14) . . ?
C10 C9 C11 106.72(16) . . ?
C6 C9 C11 106.92(14) . . ?
C10 C9 C12 111.05(15) . . ?
C6 C9 C12 112.65(13) . . ?
C11 C9 C12 107.02(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C9 123.11(15) . . ?
C13 C12 H12A 106.6 . . ?
C9 C12 H12A 106.6 . . ?
C13 C12 H12B 106.6 . . ?
C9 C12 H12B 106.6 . . ?
H12A C12 H12B 106.5 . . ?
C16 C13 C14 108.92(19) . . ?
C16 C13 C15 108.58(18) . . ?
C14 C13 C15 107.15(17) . . ?
C16 C13 C12 113.35(16) . . ?
C14 C13 C12 112.86(16) . . ?
C15 C13 C12 105.68(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         0.159
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.032

####################################################################### 
# 
# 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_POPA
_database_code_depnum_ccdc_archive 'CCDC 1587655'
_audit_update_record             
;
2017-11-26 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H26 O3'
_chemical_formula_weight         278.38

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.6175(13)
_cell_length_b                   8.4961(7)
_cell_length_c                   12.6700(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.193(2)
_cell_angle_gamma                90
_cell_volume                     1671.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3464
_cell_measurement_theta_min      2.6237
_cell_measurement_theta_max      22.7436

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13389
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.624
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_full        25.063
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2948
_reflns_number_gt                1976
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/7 (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)+(0.0342P)²+1.6078P] 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_number_reflns         2948
_refine_ls_number_parameters     188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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 0.51060(11) 0.1182(2) 0.68355(12) 0.0424(5) Uani 1 1 d . . . . .
O2 O 0.51266(13) -0.0222(2) 0.87768(12) 0.0496(5) Uani 1 1 d . . . . .
O3 O 0.46967(13) 0.1992(2) 0.94873(12) 0.0512(5) Uani 1 1 d . . . . .
H3 H 0.475305 0.146636 1.003328 0.077 Uiso 1 1 calc R U . . .
C1 C 0.48695(15) 0.1119(3) 0.86866(17) 0.0333(5) Uani 1 1 d . . . . .
C2 C 0.46949(15) 0.1962(3) 0.76371(17) 0.0378(6) Uani 1 1 d . . . . .
H2 H 0.490225 0.304880 0.771058 0.045 Uiso 1 1 calc R U . . .
C3 C 0.59672(16) 0.1479(3) 0.67839(18) 0.0383(6) Uani 1 1 d . . . . .
C4 C 0.64994(17) 0.2255(3) 0.75466(19) 0.0465(7) Uani 1 1 d . . . . .
H4 H 0.628923 0.259159 0.816799 0.056 Uiso 1 1 calc R U . . .
C5 C 0.73508(18) 0.2537(3) 0.7388(2) 0.0522(7) Uani 1 1 d . . . . .
H5 H 0.770284 0.306179 0.791317 0.063 Uiso 1 1 calc R U . . .
C6 C 0.76957(17) 0.2068(3) 0.6480(2) 0.0508(7) Uani 1 1 d . . . . .
C7 C 0.71464(18) 0.1233(3) 0.5742(2) 0.0554(8) Uani 1 1 d . . . . .
H7 H 0.736062 0.085980 0.513183 0.067 Uiso 1 1 calc R U . . .
C8 C 0.62991(18) 0.0938(3) 0.5879(2) 0.0485(7) Uani 1 1 d . . . . .
H8 H 0.595091 0.037884 0.536825 0.058 Uiso 1 1 calc R U . . .
C9 C 0.86183(18) 0.2463(4) 0.6263(2) 0.0614(8) Uani 1 1 d . . . . .
C10 C 0.9169(2) 0.3009(6) 0.7275(3) 0.1068(16) Uani 1 1 d . . . . .
H10A H 0.891206 0.392521 0.755318 0.160 Uiso 1 1 calc R U . . .
H10B H 0.973850 0.326145 0.710887 0.160 Uiso 1 1 calc R U . . .
H10C H 0.920015 0.218268 0.779386 0.160 Uiso 1 1 calc R U . . .
C11 C 0.9058(2) 0.0970(5) 0.5894(4) 0.1146(16) Uani 1 1 d . . . . .
H11A H 0.902793 0.015178 0.641125 0.172 Uiso 1 1 calc R U . . .
H11B H 0.964984 0.119501 0.581517 0.172 Uiso 1 1 calc R U . . .
H11C H 0.876948 0.063104 0.522477 0.172 Uiso 1 1 calc R U . . .
C12 C 0.86416(18) 0.3677(4) 0.5351(2) 0.0621(8) Uani 1 1 d . . . . .
H12A H 0.924540 0.384128 0.526797 0.075 Uiso 1 1 calc R U . . .
H12B H 0.839374 0.315046 0.471003 0.075 Uiso 1 1 calc R U . . .
C13 C 0.82324(19) 0.5313(4) 0.5330(2) 0.0616(8) Uani 1 1 d . . . . .
C14 C 0.8477(3) 0.6099(6) 0.4315(4) 0.1277(19) Uani 1 1 d . . . . .
H14A H 0.823827 0.550531 0.370805 0.192 Uiso 1 1 calc R U . . .
H14B H 0.909229 0.613091 0.433122 0.192 Uiso 1 1 calc R U . . .
H14C H 0.825191 0.715098 0.426923 0.192 Uiso 1 1 calc R U . . .
C15 C 0.8525(4) 0.6334(5) 0.6287(4) 0.156(2) Uani 1 1 d . . . . .
H15A H 0.822481 0.732139 0.622749 0.234 Uiso 1 1 calc R U . . .
H15B H 0.913372 0.651951 0.631389 0.234 Uiso 1 1 calc R U . . .
H15C H 0.840255 0.580703 0.692365 0.234 Uiso 1 1 calc R U . . .
C16 C 0.7257(2) 0.5254(4) 0.5228(3) 0.0732(10) Uani 1 1 d . . . . .
H16A H 0.705065 0.465664 0.460859 0.110 Uiso 1 1 calc R U . . .
H16B H 0.703086 0.630404 0.516273 0.110 Uiso 1 1 calc R U . . .
H16C H 0.707151 0.476257 0.584637 0.110 Uiso 1 1 calc R U . . .
C17 C 0.37371(17) 0.1956(4) 0.7283(2) 0.0570(8) Uani 1 1 d . . . . .
H17A H 0.362773 0.251308 0.662342 0.086 Uiso 1 1 calc R U . . .
H17B H 0.343669 0.246099 0.781247 0.086 Uiso 1 1 calc R U . . .
H17C H 0.353963 0.088972 0.718988 0.086 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 1.377(3) . ?
O1 C2 1.422(3) . ?
O2 C1 1.209(3) . ?
O3 C1 1.308(3) . ?
O3 H3 0.8200 . ?
C1 C2 1.509(3) . ?
C2 C17 1.515(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.373(3) . ?
C3 C8 1.386(3) . ?
C4 C5 1.387(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(4) . ?
C6 C9 1.533(4) . ?
C7 C8 1.376(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.536(5) . ?
C9 C11 1.539(5) . ?
C9 C12 1.552(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.529(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C16 1.516(4) . ?
C13 C15 1.521(5) . ?
C13 C14 1.534(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C2 117.84(19) . . ?
C1 O3 H3 109.5 . . ?
O2 C1 O3 123.7(2) . . ?
O2 C1 C2 123.8(2) . . ?
O3 C1 C2 112.5(2) . . ?
O1 C2 C17 107.1(2) . . ?
O1 C2 C1 110.85(19) . . ?
C17 C2 C1 109.76(19) . . ?
O1 C2 H2 109.7 . . ?
C17 C2 H2 109.7 . . ?
C1 C2 H2 109.7 . . ?
C4 C3 O1 125.1(2) . . ?
C4 C3 C8 119.3(2) . . ?
O1 C3 C8 115.6(2) . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 116.0(3) . . ?
C5 C6 C9 123.0(3) . . ?
C7 C6 C9 120.9(3) . . ?
C8 C7 C6 122.6(3) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C3 119.7(3) . . ?
C7 C8 H8 120.2 . . ?
C3 C8 H8 120.2 . . ?
C6 C9 C10 111.6(3) . . ?
C6 C9 C11 109.4(3) . . ?
C10 C9 C11 105.9(3) . . ?
C6 C9 C12 112.1(2) . . ?
C10 C9 C12 111.4(3) . . ?
C11 C9 C12 105.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C9 125.0(3) . . ?
C13 C12 H12A 106.1 . . ?
C9 C12 H12A 106.1 . . ?
C13 C12 H12B 106.1 . . ?
C9 C12 H12B 106.1 . . ?
H12A C12 H12B 106.3 . . ?
C16 C13 C15 107.5(3) . . ?
C16 C13 C12 112.7(3) . . ?
C15 C13 C12 114.6(3) . . ?
C16 C13 C14 106.3(3) . . ?
C15 C13 C14 109.9(4) . . ?
C12 C13 C14 105.6(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_POBA
_database_code_depnum_ccdc_archive 'CCDC 1587656'
_audit_update_record             
;
2017-11-26 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H56 O6'
_chemical_formula_weight         584.80

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.9802(6)
_cell_length_b                   8.6558(4)
_cell_length_c                   32.2944(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.1150(10)
_cell_angle_gamma                90
_cell_volume                     3619.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8441
_cell_measurement_theta_min      2.6715
_cell_measurement_theta_max      23.4734

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38007
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.671
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6404
_reflns_number_gt                4221
_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       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1002P)²+2.4773P] 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     'SHELXL-2016/6 (Sheldrick 2014'
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6404
_refine_ls_number_parameters     383
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2222
_refine_ls_wR_factor_gt          0.1965
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.018
_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 1.13342(15) 0.3282(2) 0.25732(7) 0.0656(6) Uani 1 1 d . . . . .
O2 O 1.20913(17) 0.1183(3) 0.23437(8) 0.0842(8) Uani 1 1 d . . . . .
H2A H 1.2619 0.1648 0.2424 0.126 Uiso 1 1 calc R U . . .
O3 O 0.94451(14) 0.1917(2) 0.24637(5) 0.0539(5) Uani 1 1 d . . . . .
C1 C 1.1291(2) 0.2004(3) 0.24199(9) 0.0533(7) Uani 1 1 d . . . . .
C2 C 1.0296(2) 0.1215(3) 0.22803(9) 0.0517(7) Uani 1 1 d . . . . .
H2 H 1.0334 0.0117 0.2353 0.062 Uiso 1 1 calc R U . . .
C3 C 0.9299(2) 0.1559(3) 0.28711(8) 0.0485(7) Uani 1 1 d . . . . .
C4 C 1.0021(2) 0.0909(3) 0.31458(9) 0.0556(7) Uani 1 1 d . . . . .
H4 H 1.0679 0.0691 0.3065 0.067 Uiso 1 1 calc R U . . .
C5 C 0.9768(2) 0.0575(3) 0.35468(9) 0.0581(8) Uani 1 1 d . . . . .
H5 H 1.0271 0.0137 0.3730 0.070 Uiso 1 1 calc R U . . .
C6 C 0.8808(2) 0.0863(4) 0.36857(9) 0.0596(8) Uani 1 1 d . . . . .
C7 C 0.8101(2) 0.1558(5) 0.33990(9) 0.0716(10) Uani 1 1 d . . . . .
H7 H 0.7443 0.1786 0.3478 0.086 Uiso 1 1 calc R U . . .
C8 C 0.8340(2) 0.1918(4) 0.30029(9) 0.0652(9) Uani 1 1 d . . . . .
H8 H 0.7853 0.2407 0.2823 0.078 Uiso 1 1 calc R U . . .
C9 C 0.8499(3) 0.0355(4) 0.41128(10) 0.0710(9) Uani 1 1 d . . . . .
C10 C 0.7777(4) -0.1053(6) 0.40353(15) 0.1141(15) Uani 1 1 d . . . . .
H10A H 0.7179 -0.0750 0.3862 0.171 Uiso 1 1 calc R U . . .
H10B H 0.7566 -0.1429 0.4296 0.171 Uiso 1 1 calc R U . . .
H10C H 0.8138 -0.1855 0.3900 0.171 Uiso 1 1 calc R U . . .
C11 C 0.9412(3) -0.0209(7) 0.43910(12) 0.1146(17) Uani 1 1 d . . . . .
H11A H 0.9724 -0.1077 0.4263 0.172 Uiso 1 1 calc R U . . .
H11B H 0.9181 -0.0515 0.4655 0.172 Uiso 1 1 calc R U . . .
H11C H 0.9910 0.0607 0.4431 0.172 Uiso 1 1 calc R U . . .
C12 C 0.7870(3) 0.1593(5) 0.43253(11) 0.0870(12) Uani 1 1 d . . . . .
H12A H 0.7586 0.1092 0.4561 0.104 Uiso 1 1 calc R U . . .
H12B H 0.7288 0.1843 0.4132 0.104 Uiso 1 1 calc R U . . .
C13 C 0.8325(4) 0.3157(5) 0.44871(11) 0.0970(13) Uani 1 1 d . . . . .
C14 C 0.8916(5) 0.4013(6) 0.41714(14) 0.1295(19) Uani 1 1 d . . . . .
H14A H 0.9121 0.5008 0.4280 0.194 Uiso 1 1 calc R U . . .
H14B H 0.8484 0.4143 0.3920 0.194 Uiso 1 1 calc R U . . .
H14C H 0.9519 0.3431 0.4114 0.194 Uiso 1 1 calc R U . . .
C15 C 0.8986(5) 0.3018(7) 0.48933(14) 0.146(2) Uani 1 1 d . . . . .
H15A H 0.9637 0.2556 0.4842 0.218 Uiso 1 1 calc R U . . .
H15B H 0.8638 0.2385 0.5083 0.218 Uiso 1 1 calc R U . . .
H15C H 0.9102 0.4027 0.5011 0.218 Uiso 1 1 calc R U . . .
C16 C 0.7365(5) 0.4113(7) 0.45829(17) 0.154(2) Uani 1 1 d . . . . .
H16A H 0.7036 0.3643 0.4808 0.230 Uiso 1 1 calc R U . . .
H16B H 0.6889 0.4145 0.4341 0.230 Uiso 1 1 calc R U . . .
H16C H 0.7573 0.5146 0.4659 0.230 Uiso 1 1 calc R U . . .
C17 C 1.0123(3) 0.1399(4) 0.18102(10) 0.0717(9) Uani 1 1 d . . . . .
H17A H 1.0068 0.2491 0.1745 0.086 Uiso 1 1 calc R U . . .
H17B H 1.0722 0.1000 0.1682 0.086 Uiso 1 1 calc R U . . .
C18 C 0.9180(3) 0.0594(5) 0.16243(11) 0.0913(12) Uani 1 1 d . . . . .
H18A H 0.9244 -0.0497 0.1674 0.137 Uiso 1 1 calc R U . . .
H18B H 0.9110 0.0784 0.1331 0.137 Uiso 1 1 calc R U . . .
H18C H 0.8582 0.0978 0.1749 0.137 Uiso 1 1 calc R U . . .
O4 O 0.30457(15) 0.4864(2) 0.27662(8) 0.0724(7) Uani 1 1 d . . . . .
H4A H 0.2521 0.4363 0.2704 0.109 Uiso 1 1 calc R U . . .
O5 O 0.38060(15) 0.2800(2) 0.25209(7) 0.0646(6) Uani 1 1 d . . . . .
O6 O 0.56794(13) 0.4220(2) 0.25842(5) 0.0502(5) Uani 1 1 d . . . . .
C19 C 0.3848(2) 0.4085(3) 0.26706(8) 0.0471(7) Uani 1 1 d . . . . .
C20 C 0.4850(2) 0.4930(3) 0.27779(8) 0.0473(6) Uani 1 1 d . . . . .
H20 H 0.4783 0.6010 0.2689 0.057 Uiso 1 1 calc R U . . .
C21 C 0.5716(2) 0.4357(3) 0.21610(8) 0.0459(6) Uani 1 1 d . . . . .
C22 C 0.4995(2) 0.5100(3) 0.18995(8) 0.0516(7) Uani 1 1 d . . . . .
H22 H 0.4425 0.5573 0.2004 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5130(2) 0.5134(4) 0.14772(9) 0.0584(8) Uani 1 1 d . . . . .
H23A H 0.4639 0.5638 0.1302 0.070 Uiso 1 1 calc R U . . .
C24 C 0.5961(3) 0.4454(4) 0.13047(9) 0.0600(8) Uani 1 1 d . . . . .
C25 C 0.6672(3) 0.3720(4) 0.15772(10) 0.0689(9) Uani 1 1 d . . . . .
H25 H 0.7243 0.3245 0.1474 0.083 Uiso 1 1 calc R U . . .
C26 C 0.6553(2) 0.3674(4) 0.19970(9) 0.0602(8) Uani 1 1 d . . . . .
H26 H 0.7045 0.3173 0.2172 0.072 Uiso 1 1 calc R U . . .
C27 C 0.6065(3) 0.4464(4) 0.08366(10) 0.0762(10) Uani 1 1 d . . . . .
C31 C 0.6835(4) 0.7326(5) 0.07384(13) 0.0967(13) Uani 1 1 d D . . . .
C28 C 0.5210(6) 0.3406(8) 0.06434(18) 0.1028(12) Uani 0.716(7) 1 d . . P A 1
H28A H 0.5287 0.2391 0.0761 0.154 Uiso 0.716(7) 1 calc R U P A 1
H28B H 0.4547 0.3817 0.0699 0.154 Uiso 0.716(7) 1 calc R U P A 1
H28C H 0.5263 0.3348 0.0349 0.154 Uiso 0.716(7) 1 calc R U P A 1
C29 C 0.7115(6) 0.3669(8) 0.07213(18) 0.1028(12) Uani 0.716(7) 1 d . . P A 1
H29A H 0.7171 0.2664 0.0847 0.154 Uiso 0.716(7) 1 calc R U P A 1
H29B H 0.7115 0.3569 0.0425 0.154 Uiso 0.716(7) 1 calc R U P A 1
H29C H 0.7689 0.4294 0.0823 0.154 Uiso 0.716(7) 1 calc R U P A 1
C30 C 0.5932(6) 0.6059(8) 0.06468(19) 0.1028(12) Uani 0.716(7) 1 d . . P A 1
H30A H 0.5298 0.6491 0.0739 0.123 Uiso 0.716(7) 1 calc R U P A 1
H30B H 0.5833 0.5931 0.0348 0.123 Uiso 0.716(7) 1 calc R U P A 1
C32 C 0.7666(5) 0.7139(8) 0.0426(2) 0.1028(12) Uani 0.716(7) 1 d . . P A 1
H32A H 0.7340 0.7040 0.0151 0.154 Uiso 0.716(7) 1 calc R U P A 1
H32B H 0.8108 0.8029 0.0439 0.154 Uiso 0.716(7) 1 calc R U P A 1
H32C H 0.8068 0.6231 0.0494 0.154 Uiso 0.716(7) 1 calc R U P A 1
C33 C 0.7204(6) 0.7483(10) 0.11555(19) 0.1028(12) Uani 0.716(7) 1 d . . P A 1
H33A H 0.6631 0.7593 0.1325 0.154 Uiso 0.716(7) 1 calc R U P A 1
H33B H 0.7597 0.6583 0.1241 0.154 Uiso 0.716(7) 1 calc R U P A 1
H33C H 0.7637 0.8381 0.1186 0.154 Uiso 0.716(7) 1 calc R U P A 1
C34 C 0.6205(6) 0.8785(8) 0.0621(2) 0.1028(12) Uani 0.716(7) 1 d . . P A 1
H34A H 0.5939 0.8716 0.0336 0.154 Uiso 0.716(7) 1 calc R U P A 1
H34B H 0.5641 0.8872 0.0796 0.154 Uiso 0.716(7) 1 calc R U P A 1
H34C H 0.6640 0.9678 0.0657 0.154 Uiso 0.716(7) 1 calc R U P A 1
C28' C 0.4899(19) 0.492(3) 0.0596(5) 0.161(5) Uani 0.284(7) 1 d . . P A 2
H28D H 0.4679 0.5908 0.0693 0.241 Uiso 0.284(7) 1 calc R U P A 2
H28E H 0.4956 0.4965 0.0301 0.241 Uiso 0.284(7) 1 calc R U P A 2
H28F H 0.4402 0.4148 0.0657 0.241 Uiso 0.284(7) 1 calc R U P A 2
C29' C 0.631(2) 0.303(3) 0.0677(5) 0.161(5) Uani 0.284(7) 1 d . . P A 2
H29D H 0.5856 0.2261 0.0774 0.241 Uiso 0.284(7) 1 calc R U P A 2
H29E H 0.6238 0.3068 0.0379 0.241 Uiso 0.284(7) 1 calc R U P A 2
H29F H 0.7012 0.2774 0.0766 0.241 Uiso 0.284(7) 1 calc R U P A 2
C30' C 0.676(2) 0.567(3) 0.0690(5) 0.161(5) Uani 0.284(7) 1 d . . P A 2
H30C H 0.7440 0.5305 0.0785 0.193 Uiso 0.284(7) 1 calc R U P A 2
H30D H 0.6711 0.5526 0.0391 0.193 Uiso 0.284(7) 1 calc R U P A 2
C32' C 0.8001(18) 0.776(3) 0.0630(5) 0.161(5) Uani 0.284(7) 1 d D . P A 2
H32D H 0.8102 0.8858 0.0657 0.241 Uiso 0.284(7) 1 calc R U P A 2
H32E H 0.8487 0.7236 0.0819 0.241 Uiso 0.284(7) 1 calc R U P A 2
H32F H 0.8106 0.7453 0.0351 0.241 Uiso 0.284(7) 1 calc R U P A 2
C33' C 0.703(2) 0.761(3) 0.1272(4) 0.161(5) Uani 0.284(7) 1 d D . P A 2
H33D H 0.7093 0.8694 0.1330 0.241 Uiso 0.284(7) 1 calc R U P A 2
H33E H 0.6459 0.7193 0.1407 0.241 Uiso 0.284(7) 1 calc R U P A 2
H33F H 0.7656 0.7093 0.1374 0.241 Uiso 0.284(7) 1 calc R U P A 2
C34' C 0.630(2) 0.851(3) 0.0421(5) 0.161(5) Uani 0.284(7) 1 d D . P A 2
H34D H 0.6454 0.9547 0.0513 0.241 Uiso 0.284(7) 1 calc R U P A 2
H34E H 0.6557 0.8359 0.0152 0.241 Uiso 0.284(7) 1 calc R U P A 2
H34F H 0.5567 0.8355 0.0403 0.241 Uiso 0.284(7) 1 calc R U P A 2
C35 C 0.5106(3) 0.4861(4) 0.32445(9) 0.0653(8) Uani 1 1 d . . . . .
H35A H 0.4520 0.5250 0.3383 0.078 Uiso 1 1 calc R U . . .
H35B H 0.5208 0.3790 0.3326 0.078 Uiso 1 1 calc R U . . .
C36 C 0.6045(3) 0.5763(5) 0.33911(11) 0.0880(11) Uani 1 1 d . . . . .
H36A H 0.6637 0.5352 0.3267 0.132 Uiso 1 1 calc R U . . .
H36B H 0.6148 0.5690 0.3688 0.132 Uiso 1 1 calc R U . . .
H36C H 0.5953 0.6827 0.3312 0.132 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 C1 1.212(3) . ?
O2 C1 1.297(3) . ?
O2 H2A 0.8200 . ?
O3 C3 1.378(3) . ?
O3 C2 1.425(3) . ?
C1 C2 1.502(4) . ?
C2 C17 1.527(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.365(4) . ?
C3 C8 1.379(4) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(4) . ?
C6 C9 1.528(4) . ?
C7 C8 1.374(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C11 1.516(5) . ?
C9 C12 1.538(5) . ?
C9 C10 1.547(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.553(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.513(6) . ?
C13 C15 1.520(6) . ?
C13 C16 1.546(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.495(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O4 C19 1.297(3) . ?
O4 H4A 0.8200 . ?
O5 C19 1.212(3) . ?
O6 C21 1.376(3) . ?
O6 C20 1.423(3) . ?
C19 C20 1.511(4) . ?
C20 C35 1.521(4) . ?
C20 H20 0.9800 . ?
C21 C22 1.374(4) . ?
C21 C26 1.375(4) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.383(4) . ?
C24 C27 1.527(4) . ?
C25 C26 1.376(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C29' 1.39(2) . ?
C27 C30' 1.48(2) . ?
C27 C30 1.515(8) . ?
C27 C28 1.536(8) . ?
C27 C29 1.595(7) . ?
C27 C28' 1.70(3) . ?
C31 C33 1.404(8) . ?
C31 C30' 1.44(2) . ?
C31 C32 1.536(7) . ?
C31 C34 1.538(8) . ?
C31 C34' 1.58(2) . ?
C31 C30 1.617(8) . ?
C31 C32' 1.62(2) . ?
C31 C33' 1.742(13) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
C33' H33D 0.9600 . ?
C33' H33E 0.9600 . ?
C33' H33F 0.9600 . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
C35 C36 1.495(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O2 H2A 109.5 . . ?
C3 O3 C2 117.7(2) . . ?
O1 C1 O2 124.3(3) . . ?
O1 C1 C2 123.5(3) . . ?
O2 C1 C2 112.2(2) . . ?
O3 C2 C1 110.9(2) . . ?
O3 C2 C17 107.8(2) . . ?
C1 C2 C17 108.2(2) . . ?
O3 C2 H2 109.9 . . ?
C1 C2 H2 109.9 . . ?
C17 C2 H2 109.9 . . ?
C4 C3 O3 125.3(3) . . ?
C4 C3 C8 119.0(3) . . ?
O3 C3 C8 115.7(2) . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 123.1(3) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C7 115.5(3) . . ?
C5 C6 C9 123.0(3) . . ?
C7 C6 C9 121.4(3) . . ?
C8 C7 C6 122.3(3) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 C8 C3 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C11 C9 C6 112.5(3) . . ?
C11 C9 C12 112.2(3) . . ?
C6 C9 C12 112.6(3) . . ?
C11 C9 C10 106.3(4) . . ?
C6 C9 C10 106.0(3) . . ?
C12 C9 C10 106.6(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 C13 123.8(3) . . ?
C9 C12 H12A 106.4 . . ?
C13 C12 H12A 106.4 . . ?
C9 C12 H12B 106.4 . . ?
C13 C12 H12B 106.4 . . ?
H12A C12 H12B 106.5 . . ?
C14 C13 C15 109.8(4) . . ?
C14 C13 C16 109.1(4) . . ?
C15 C13 C16 106.4(4) . . ?
C14 C13 C12 113.5(3) . . ?
C15 C13 C12 113.5(4) . . ?
C16 C13 C12 104.0(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C2 114.1(3) . . ?
C18 C17 H17A 108.7 . . ?
C2 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C2 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O4 H4A 109.5 . . ?
C21 O6 C20 118.7(2) . . ?
O5 C19 O4 123.9(3) . . ?
O5 C19 C20 123.3(2) . . ?
O4 C19 C20 112.7(2) . . ?
O6 C20 C19 110.8(2) . . ?
O6 C20 C35 107.5(2) . . ?
C19 C20 C35 109.4(2) . . ?
O6 C20 H20 109.7 . . ?
C19 C20 H20 109.7 . . ?
C35 C20 H20 109.7 . . ?
C22 C21 C26 119.1(2) . . ?
C22 C21 O6 125.4(2) . . ?
C26 C21 O6 115.5(2) . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 123.0(3) . . ?
C24 C23 H23A 118.5 . . ?
C22 C23 H23A 118.5 . . ?
C23 C24 C25 116.3(3) . . ?
C23 C24 C27 121.6(3) . . ?
C25 C24 C27 122.0(3) . . ?
C26 C25 C24 121.5(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C21 C26 C25 121.0(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C29' C27 C30' 110.5(13) . . ?
C29' C27 C24 113.7(8) . . ?
C30' C27 C24 114.8(7) . . ?
C30 C27 C24 113.0(3) . . ?
C30 C27 C28 108.7(4) . . ?
C24 C27 C28 106.7(3) . . ?
C30 C27 C29 111.9(4) . . ?
C24 C27 C29 111.5(3) . . ?
C28 C27 C29 104.6(4) . . ?
C29' C27 C28' 105.0(13) . . ?
C30' C27 C28' 103.4(14) . . ?
C24 C27 C28' 108.4(6) . . ?
C33 C31 C32 115.6(5) . . ?
C33 C31 C34 107.2(5) . . ?
C32 C31 C34 108.1(4) . . ?
C30' C31 C34' 123.5(13) . . ?
C33 C31 C30 115.8(5) . . ?
C32 C31 C30 110.0(4) . . ?
C34 C31 C30 98.4(5) . . ?
C30' C31 C32' 105.5(14) . . ?
C34' C31 C32' 94.7(12) . . ?
C30' C31 C33' 104.5(12) . . ?
C34' C31 C33' 125.4(12) . . ?
C32' C31 C33' 96.1(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 C31 118.9(5) . . ?
C27 C30 H30A 107.6 . . ?
C31 C30 H30A 107.6 . . ?
C27 C30 H30B 107.6 . . ?
C31 C30 H30B 107.6 . . ?
H30A C30 H30B 107.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C31 C30' C27 134.9(18) . . ?
C31 C30' H30C 103.5 . . ?
C27 C30' H30C 103.5 . . ?
C31 C30' H30D 103.5 . . ?
C27 C30' H30D 103.5 . . ?
H30C C30' H30D 105.3 . . ?
C31 C32' H32D 109.5 . . ?
C31 C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31 C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C31 C33' H33D 109.5 . . ?
C31 C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C31 C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C31 C34' H34D 109.5 . . ?
C31 C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C31 C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C36 C35 C20 114.1(3) . . ?
C36 C35 H35A 108.7 . . ?
C20 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C20 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.687
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.038

