# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_6a16
_database_code_depnum_ccdc_archive 'CCDC 1534582'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_audit_creation_date             2015-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H30 O6'
_chemical_formula_sum            'C19 H30 O6'
_chemical_formula_weight         354.43
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.8418(13)
_cell_length_b                   18.700(4)
_cell_length_c                   8.9930(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.986(18)
_cell_angle_gamma                90
_cell_volume                     981.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    730
_cell_measurement_temperature    296.71(10)
_cell_measurement_theta_max      21.3780
_cell_measurement_theta_min      3.9660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.1057
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3915
_diffrn_reflns_point_group_measured_fraction_full 0.801
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_min         3.492
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.71(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   10.00   43.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479   77.0000   60.0000 22

#__ type_ start__ end____ width___ exp.time_
  2 omega   25.00   88.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   77.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega  -45.00   40.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   76.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854 -178.0000  -90.0000 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0462401000
_diffrn_orient_matrix_UB_12      -0.0160485000
_diffrn_orient_matrix_UB_13      0.0634457000
_diffrn_orient_matrix_UB_21      -0.1124972000
_diffrn_orient_matrix_UB_22      0.0073899000
_diffrn_orient_matrix_UB_23      -0.0299656000
_diffrn_orient_matrix_UB_31      -0.0025950000
_diffrn_orient_matrix_UB_32      -0.0335356000
_diffrn_orient_matrix_UB_33      -0.0363519000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.546
_reflns_Friedel_fraction_full    0.590
_reflns_Friedel_fraction_max     0.581
_reflns_number_gt                1736
_reflns_number_total             3072
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 415 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.1(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0781P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.2249
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C1(H1), C5(H5), C9(H9), C7(H7), C4(H4A), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C0AA(H0AA,H0AB,H0AC)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O -0.8791(8) -0.4190(3) -0.5422(5) 0.0571(15) Uani 1 1 d . . . . .
O1 O -0.9324(8) -0.3846(3) -0.2548(5) 0.0491(13) Uani 1 1 d . . . . .
O4 O -1.1396(9) -0.2890(4) -0.4593(7) 0.0687(17) Uani 1 1 d . . . . .
H4 H -1.1354 -0.3318 -0.4401 0.103 Uiso 1 1 calc GR . . . .
O6 O -0.3645(9) -0.2446(4) -0.0029(5) 0.0622(15) Uani 1 1 d . . . . .
O5 O -0.6876(11) -0.1400(3) -0.1808(7) 0.0755(18) Uani 1 1 d . . . . .
O3 O -0.6712(11) -0.4252(4) -0.7437(6) 0.0744(19) Uani 1 1 d . . . . .
C8 C -0.6792(12) -0.3299(5) -0.0731(8) 0.0512(19) Uani 1 1 d . . . . .
H8 H -0.6997 -0.3549 0.0210 0.061 Uiso 1 1 calc R . . . .
C1 C -0.6940(12) -0.3782(5) -0.4625(7) 0.0506(18) Uani 1 1 d . . . . .
H1 H -0.5461 -0.3932 -0.4985 0.061 Uiso 1 1 calc R . . . .
C5 C -0.9075(12) -0.3210(5) -0.1649(8) 0.0513(19) Uani 1 1 d . . . . .
H5 H -1.0341 -0.3180 -0.0977 0.062 Uiso 1 1 calc R . . . .
C9 C -0.6038(12) -0.2524(5) -0.0478(8) 0.056(2) Uani 1 1 d . . . . .
H9 H -0.6958 -0.2314 0.0291 0.067 Uiso 1 1 calc R . . . .
C7 C -0.5377(12) -0.3743(4) -0.1797(7) 0.0477(17) Uani 1 1 d . . . . .
H7 H -0.4071 -0.3483 -0.2175 0.057 Uiso 1 1 calc R . . . .
C4 C -0.8909(13) -0.2502(5) -0.2530(7) 0.0543(19) Uani 1 1 d . . . . .
H4A H -1.0155 -0.2192 -0.2225 0.065 Uiso 1 1 calc R . . . .
C10 C -0.6612(13) -0.2155(4) -0.1925(9) 0.055(2) Uani 1 1 d . . . . .
H10 H -0.5414 -0.2258 -0.2617 0.066 Uiso 1 1 calc R . . . .
C14 C -0.8470(16) -0.4383(5) -0.6845(8) 0.062(2) Uani 1 1 d . . . . .
C6 C -0.7091(12) -0.4017(5) -0.3037(8) 0.0516(19) Uani 1 1 d . . . . .
C3 C -0.9173(13) -0.2575(5) -0.4232(9) 0.057(2) Uani 1 1 d . . . . .
C2 C -0.7271(12) -0.2985(5) -0.4933(7) 0.053(2) Uani 1 1 d . . . . .
H2A H -0.5841 -0.2749 -0.4638 0.064 Uiso 1 1 calc R . . . .
H2B H -0.7491 -0.2928 -0.6003 0.064 Uiso 1 1 calc R . . . .
C11 C -0.4811(15) -0.4507(5) -0.1331(9) 0.065(2) Uani 1 1 d . . . . .
H11A H -0.5331 -0.4631 -0.0357 0.078 Uiso 1 1 calc R . . . .
H11B H -0.3207 -0.4629 -0.1405 0.078 Uiso 1 1 calc R . . . .
C15 C -1.0510(17) -0.4761(7) -0.7521(10) 0.089(3) Uani 1 1 d . . . . .
H15A H -1.0366 -0.5264 -0.7333 0.134 Uiso 1 1 calc GR . . . .
H15B H -1.0610 -0.4677 -0.8575 0.134 Uiso 1 1 calc GR . . . .
H15C H -1.1869 -0.4584 -0.7090 0.134 Uiso 1 1 calc GR . . . .
C16 C -0.9338(16) -0.1825(6) -0.4925(10) 0.074(3) Uani 1 1 d . . . . .
H16A H -0.9528 -0.1866 -0.5989 0.112 Uiso 1 1 calc GR . . . .
H16B H -0.7961 -0.1563 -0.4667 0.112 Uiso 1 1 calc GR . . . .
H16C H -1.0629 -0.1577 -0.4553 0.112 Uiso 1 1 calc GR . . . .
C12 C -0.6373(14) -0.4802(5) -0.2631(9) 0.059(2) Uani 1 1 d . . . . .
C13 C -0.490(2) -0.5181(6) -0.3766(10) 0.094(4) Uani 1 1 d . . . . .
H13A H -0.5884 -0.5379 -0.4550 0.141 Uiso 1 1 calc GR . . . .
H13B H -0.4035 -0.5557 -0.3278 0.141 Uiso 1 1 calc GR . . . .
H13C H -0.3875 -0.4842 -0.4177 0.141 Uiso 1 1 calc GR . . . .
C17 C -0.4731(19) -0.1022(7) -0.1829(14) 0.103(4) Uani 1 1 d . . . . .
H17A H -0.3842 -0.1211 -0.2607 0.154 Uiso 1 1 calc GR . . . .
H17B H -0.3900 -0.1080 -0.0887 0.154 Uiso 1 1 calc GR . . . .
H17C H -0.5022 -0.0523 -0.2006 0.154 Uiso 1 1 calc GR . . . .
C18 C -0.3092(18) -0.2653(8) 0.1471(9) 0.094(4) Uani 1 1 d . . . . .
H18A H -0.3465 -0.3148 0.1598 0.141 Uiso 1 1 calc GR . . . .
H18B H -0.3955 -0.2367 0.2130 0.141 Uiso 1 1 calc GR . . . .
H18C H -0.1483 -0.2582 0.1695 0.141 Uiso 1 1 calc GR . . . .
C0AA C -0.8270(18) -0.5298(6) -0.2164(14) 0.096(3) Uani 1 1 d . . . . .
H0AA H -0.9227 -0.5050 -0.1498 0.144 Uiso 1 1 calc GR . . . .
H0AB H -0.7604 -0.5709 -0.1669 0.144 Uiso 1 1 calc GR . . . .
H0AC H -0.9175 -0.5449 -0.3029 0.144 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C1 1.478(9) . ?
O2 C14 1.352(9) . ?
O1 C5 1.441(10) . ?
O1 C6 1.434(8) . ?
O4 H4 0.8200 . ?
O4 C3 1.447(9) . ?
O6 C9 1.442(8) . ?
O6 C18 1.424(10) . ?
O5 C10 1.423(9) . ?
O5 C17 1.440(11) . ?
O3 C14 1.207(10) . ?
C8 H8 0.9800 . ?
C8 C5 1.541(10) . ?
C8 C9 1.527(12) . ?
C8 C7 1.542(10) . ?
C1 H1 0.9800 . ?
C1 C6 1.501(9) . ?
C1 C2 1.526(11) . ?
C5 H5 0.9800 . ?
C5 C4 1.549(12) . ?
C9 H9 0.9800 . ?
C9 C10 1.497(11) . ?
C7 H7 0.9800 . ?
C7 C6 1.546(10) . ?
C7 C11 1.520(12) . ?
C4 H4A 0.9800 . ?
C4 C10 1.562(11) . ?
C4 C3 1.536(10) . ?
C10 H10 0.9800 . ?
C14 C15 1.487(12) . ?
C6 C12 1.565(12) . ?
C3 C2 1.514(11) . ?
C3 C16 1.536(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.546(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 C13 1.540(12) . ?
C12 C0AA 1.522(13) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 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
C14 O2 C1 117.6(6) . . ?
C6 O1 C5 106.8(5) . . ?
C3 O4 H4 109.5 . . ?
C18 O6 C9 114.0(6) . . ?
C10 O5 C17 112.9(8) . . ?
C5 C8 H8 111.9 . . ?
C5 C8 C7 101.7(6) . . ?
C9 C8 H8 111.9 . . ?
C9 C8 C5 102.3(7) . . ?
C9 C8 C7 116.4(6) . . ?
C7 C8 H8 111.9 . . ?
O2 C1 H1 109.1 . . ?
O2 C1 C6 103.5(6) . . ?
O2 C1 C2 109.5(6) . . ?
C6 C1 H1 109.1 . . ?
C6 C1 C2 116.5(6) . . ?
C2 C1 H1 109.1 . . ?
O1 C5 C8 105.7(6) . . ?
O1 C5 H5 109.6 . . ?
O1 C5 C4 115.2(5) . . ?
C8 C5 H5 109.6 . . ?
C8 C5 C4 106.9(6) . . ?
C4 C5 H5 109.6 . . ?
O6 C9 C8 114.0(7) . . ?
O6 C9 H9 108.7 . . ?
O6 C9 C10 111.5(6) . . ?
C8 C9 H9 108.7 . . ?
C10 C9 C8 105.0(6) . . ?
C10 C9 H9 108.7 . . ?
C8 C7 H7 113.6 . . ?
C8 C7 C6 106.2(5) . . ?
C6 C7 H7 113.6 . . ?
C11 C7 C8 116.8(6) . . ?
C11 C7 H7 113.6 . . ?
C11 C7 C6 90.7(6) . . ?
C5 C4 H4A 107.1 . . ?
C5 C4 C10 104.6(6) . . ?
C10 C4 H4A 107.1 . . ?
C3 C4 C5 115.3(7) . . ?
C3 C4 H4A 107.1 . . ?
C3 C4 C10 115.1(6) . . ?
O5 C10 C9 114.4(7) . . ?
O5 C10 C4 110.1(7) . . ?
O5 C10 H10 109.0 . . ?
C9 C10 C4 105.1(6) . . ?
C9 C10 H10 109.0 . . ?
C4 C10 H10 109.0 . . ?
O2 C14 C15 111.5(8) . . ?
O3 C14 O2 121.8(7) . . ?
O3 C14 C15 126.7(8) . . ?
O1 C6 C1 109.0(6) . . ?
O1 C6 C7 105.7(5) . . ?
O1 C6 C12 112.0(6) . . ?
C1 C6 C7 121.4(6) . . ?
C1 C6 C12 117.9(6) . . ?
C7 C6 C12 89.2(6) . . ?
O4 C3 C4 107.6(6) . . ?
O4 C3 C2 111.7(7) . . ?
O4 C3 C16 104.1(7) . . ?
C2 C3 C4 115.0(6) . . ?
C2 C3 C16 109.0(7) . . ?
C16 C3 C4 108.9(7) . . ?
C1 C2 H2A 107.2 . . ?
C1 C2 H2B 107.2 . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2A 107.2 . . ?
C3 C2 H2B 107.2 . . ?
H2A C2 H2B 106.8 . . ?
C7 C11 H11A 113.5 . . ?
C7 C11 H11B 113.5 . . ?
C7 C11 C12 90.9(6) . . ?
H11A C11 H11B 110.8 . . ?
C12 C11 H11A 113.5 . . ?
C12 C11 H11B 113.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C16 H16A 109.5 . . ?
C3 C16 H16B 109.5 . . ?
C3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C12 C6 89.0(6) . . ?
C13 C12 C6 115.4(7) . . ?
C13 C12 C11 109.7(8) . . ?
C0AA C12 C6 116.5(8) . . ?
C0AA C12 C11 114.7(8) . . ?
C0AA C12 C13 109.9(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C0AA H0AA 109.5 . . ?
C12 C0AA H0AB 109.5 . . ?
C12 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C6 O1 -59.5(8) . . . . ?
O2 C1 C6 C7 177.4(6) . . . . ?
O2 C1 C6 C12 69.6(8) . . . . ?
O2 C1 C2 C3 72.8(8) . . . . ?
O1 C5 C4 C10 -124.1(6) . . . . ?
O1 C5 C4 C3 3.4(9) . . . . ?
O1 C6 C12 C11 -102.8(7) . . . . ?
O1 C6 C12 C13 145.7(7) . . . . ?
O1 C6 C12 C0AA 14.5(10) . . . . ?
O4 C3 C2 C1 -56.7(9) . . . . ?
O6 C9 C10 O5 -78.7(9) . . . . ?
O6 C9 C10 C4 160.4(7) . . . . ?
C8 C5 C4 C10 -6.9(8) . . . . ?
C8 C5 C4 C3 120.5(7) . . . . ?
C8 C9 C10 O5 157.5(7) . . . . ?
C8 C9 C10 C4 36.6(8) . . . . ?
C8 C7 C6 O1 -9.5(8) . . . . ?
C8 C7 C6 C1 115.2(7) . . . . ?
C8 C7 C6 C12 -122.1(6) . . . . ?
C8 C7 C11 C12 112.5(7) . . . . ?
C1 O2 C14 O3 2.5(12) . . . . ?
C1 O2 C14 C15 -177.5(8) . . . . ?
C1 C6 C12 C11 129.5(7) . . . . ?
C1 C6 C12 C13 18.0(10) . . . . ?
C1 C6 C12 C0AA -113.2(9) . . . . ?
C5 O1 C6 C1 -102.1(7) . . . . ?
C5 O1 C6 C7 30.0(7) . . . . ?
C5 O1 C6 C12 125.6(6) . . . . ?
C5 C8 C9 O6 -162.6(5) . . . . ?
C5 C8 C9 C10 -40.3(7) . . . . ?
C5 C8 C7 C6 -12.8(8) . . . . ?
C5 C8 C7 C11 -112.0(7) . . . . ?
C5 C4 C10 O5 -141.6(7) . . . . ?
C5 C4 C10 C9 -18.0(8) . . . . ?
C5 C4 C3 O4 59.2(9) . . . . ?
C5 C4 C3 C2 -66.0(9) . . . . ?
C5 C4 C3 C16 171.4(7) . . . . ?
C9 C8 C5 O1 151.7(5) . . . . ?
C9 C8 C5 C4 28.5(7) . . . . ?
C9 C8 C7 C6 -123.0(7) . . . . ?
C9 C8 C7 C11 137.8(7) . . . . ?
C7 C8 C5 O1 31.1(7) . . . . ?
C7 C8 C5 C4 -92.1(7) . . . . ?
C7 C8 C9 O6 -52.8(8) . . . . ?
C7 C8 C9 C10 69.5(8) . . . . ?
C7 C6 C12 C11 3.8(6) . . . . ?
C7 C6 C12 C13 -107.6(8) . . . . ?
C7 C6 C12 C0AA 121.1(8) . . . . ?
C7 C11 C12 C6 -3.9(6) . . . . ?
C7 C11 C12 C13 112.8(8) . . . . ?
C7 C11 C12 C0AA -122.8(8) . . . . ?
C4 C3 C2 C1 66.4(9) . . . . ?
C10 C4 C3 O4 -178.8(7) . . . . ?
C10 C4 C3 C2 56.0(10) . . . . ?
C10 C4 C3 C16 -66.6(9) . . . . ?
C14 O2 C1 C6 -148.1(7) . . . . ?
C14 O2 C1 C2 87.1(8) . . . . ?
C6 O1 C5 C8 -39.2(7) . . . . ?
C6 O1 C5 C4 78.6(7) . . . . ?
C6 C1 C2 C3 -44.0(9) . . . . ?
C6 C7 C11 C12 3.9(6) . . . . ?
C3 C4 C10 O5 90.8(9) . . . . ?
C3 C4 C10 C9 -145.6(7) . . . . ?
C2 C1 C6 O1 60.6(8) . . . . ?
C2 C1 C6 C7 -62.5(9) . . . . ?
C2 C1 C6 C12 -170.3(6) . . . . ?
C11 C7 C6 O1 108.8(6) . . . . ?
C11 C7 C6 C1 -126.6(7) . . . . ?
C11 C7 C6 C12 -3.9(6) . . . . ?
C16 C3 C2 C1 -171.1(6) . . . . ?
C17 O5 C10 C9 84.7(9) . . . . ?
C17 O5 C10 C4 -157.3(7) . . . . ?
C18 O6 C9 C8 -73.9(10) . . . . ?
C18 O6 C9 C10 167.5(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-07-13
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_z-c
_database_code_depnum_ccdc_archive 'CCDC 1534584'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_audit_creation_date             2016-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H26 O5'
_chemical_formula_sum            'C18 H26 O5'
_chemical_formula_weight         322.39
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.1708(4)
_cell_length_b                   18.5668(8)
_cell_length_c                   11.4565(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.846(4)
_cell_angle_gamma                90
_cell_volume                     1725.63(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2470
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.0730
_cell_measurement_theta_min      3.8600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17078
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.124
_diffrn_reflns_theta_min         3.886
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  -6.00   1.00    1.00    --  -70.50  30.00   0.00   41
  2  ω    -41.00   7.00   1.00    1.00    --  -24.71 -57.00  30.00   48
  3  ω    -17.00  14.00   1.00    1.00    --  -24.71 -77.00 -30.00   31
  4  ω    -70.00 -35.00   1.00    1.00    --  -70.50 -69.00  26.02   35
  5  ω    -58.00 -31.00   1.00    1.00    --  -70.50 -77.00  60.00   27
  6  ω    -57.00 -31.00   1.00    1.00    --  -70.50 -77.00 120.00   26
  7  ω    -64.00 -32.00   1.00    1.00    --  -70.50 -77.00  90.00   32
  8  ω    -99.00 -16.00   1.00    1.00    --  -24.71 -57.00 150.00   83
  9  ω     31.00  58.00   1.00    1.00    --   70.97  77.00  90.00   27
 10  ω     56.00 144.00   1.00    1.00    --   70.97  61.00 120.00   88
 11  ω    101.00 144.00   1.00    1.00    --   70.97 111.00  30.00   43
 12  ω    109.00 146.00   1.00    1.00    --   70.97 111.00 -60.00   37
 13  ω    101.00 130.00   1.00    1.00    --   70.97 111.00-120.00   29
 14  ω    116.00 177.00   1.00    1.00    --  117.22 104.00-120.00   61
 15  ω    107.00 159.00   1.00    1.00    --  117.22  77.00  30.00   52
 16  ω    129.00 169.00   1.00    1.00    --  117.22  63.00 150.00   40
 17  ω     96.00 127.00   1.00    1.00    --   70.97  77.00  60.00   31
 18  ω     85.00 178.00   1.00    1.00    --  117.22  63.00  60.00   93
 19  ω     84.00 111.00   1.00    1.00    --  117.22  63.00 150.00   27
 20  ω     78.00 173.00   1.00    1.00    --  117.22  77.00 120.00   95
 21  ω     84.00 110.00   1.00    1.00    --  117.22  63.00  90.00   26
 22  ω     78.00 176.00   1.00    1.00    --  117.22  77.00  90.00   98
 23  ω     84.00 110.00   1.00    1.00    --  117.22  63.00  30.00   26
 24  ω     77.00 160.00   1.00    1.00    --  117.22  77.00   0.00   83
 25  ω     77.00 104.00   1.00    1.00    --  117.22  77.00 105.44   27
 26  ω     78.00 105.00   1.00    1.00    --  117.22  77.00  60.00   27
 27  ω     78.00 105.00   1.00    1.00    --  117.22  77.00  30.00   27
 28  ω     74.00 101.00   1.00    1.00    --  117.22  38.00  90.00   27
 29  ω     73.00  99.00   1.00    1.00    --  117.22  38.00 120.00   26
 30  ω     73.00 100.00   1.00    1.00    --  117.22  38.00 150.00   27
 31  ω     71.00  98.00   1.00    1.00    --  117.22  38.00  60.00   27
 32  ω     48.00  75.00   1.00    1.00    --  117.22  25.00 120.00   27
 33  ω     32.00  59.00   1.00    1.00    --   70.97  77.00  30.00   27
 34  ω     33.00  60.00   1.00    1.00    --   70.97  77.00  60.00   27
 35  ω     42.00  90.00   1.00    1.00    --  117.22 -38.00   0.00   48
 36  ω     77.00 136.00   1.00    1.00    --  117.22 -63.00 -90.00   59
 37  ω     72.00 178.00   1.00    1.00    --  117.22  38.00-180.00  106
 38  ω     57.00 139.00   1.00    1.00    --   70.97 178.00-120.00   82
 39  ω     38.00  66.00   1.00    1.00    --  117.22 -38.00  30.00   28
 40  ω     78.00 105.00   1.00    1.00    --  117.22-104.00 120.00   27
 41  ω     47.00  94.00   1.00    1.00    --  117.22-104.00  90.00   47
 42  ω     38.00  63.00   1.00    1.00    --  117.22-104.00 120.00   25
 43  ω     28.00  96.00   1.00    1.00    --   70.97 -94.00-150.00   68
 44  ω     50.00 103.00   1.00    1.00    --  117.22 -50.00-180.00   53
 45  ω     10.00  57.00   1.00    1.00    --   24.71 -99.00-180.00   47
 46  ω    -97.00  -2.00   1.00    1.00    --  -24.71 -57.00-120.00   95
 47  ω   -111.00 -38.00   1.00    1.00    --  -24.71-178.00-120.00   73
 48  ω   -125.00 -31.00   1.00    1.00    --  -70.50 -76.00  19.74   94
 49  ω   -143.00 -80.00   1.00    1.00    --  -70.50 -77.00  60.00   63
 50  ω   -147.00 -67.00   1.00    1.00    --  -70.50 -77.00  90.00   80
 51  ω    -57.00 -32.00   1.00    1.00    --  -70.50 -74.00  96.68   25
 52  ω    109.00 135.00   1.00    1.00    --  115.97  37.00 102.29   26
 53  ω     76.00 102.00   1.00    1.00    --  115.97  77.00  60.00   26
 54  ω     76.00 102.00   1.00    1.00    --  115.97  77.00  90.00   26
 55  ω     76.00 102.00   1.00    1.00    --  115.97  77.00 120.00   26
 56  ω     76.00 102.00   1.00    1.00    --  115.97  77.00  30.00   26
 57  ω     69.00  95.00   1.00    1.00    --  115.97  37.00 102.29   26
 58  ω     67.00  93.00   1.00    1.00    --  115.97  35.00  49.74   26
 59  ω     83.00 109.00   1.00    1.00    --  115.97  63.00  60.00   26
 60  ω     83.00 109.00   1.00    1.00    --  115.97  63.00 150.00   26
 61  ω     76.00 102.00   1.00    1.00    --  115.97  77.00   0.00   26
 62  ω     77.00 103.00   1.00    1.00    --  115.97  45.00  36.09   26
 63  ω    -68.00  51.00   1.00    1.00    --  -27.96  77.00  30.00  119
 64  ω   -107.00  12.00   1.00    1.00    --  -27.96 -77.00 150.00  119
 65  ω   -102.00   5.00   1.00    1.00    --  -27.96 -57.00  90.00  107
 66  ω   -107.00  12.00   1.00    1.00    --  -27.96 -77.00-120.00  119
 67  ω   -102.00   5.00   1.00    1.00    --  -27.96 -57.00 -60.00  107
 68  ω    -50.00  51.00   1.00    1.00    --  -27.96  38.00-120.00  101
 69  ω    -50.00  51.00   1.00    1.00    --  -27.96  38.00  90.00  101
 70  ω   -132.00 -34.00   1.00    1.00    --  -70.50 178.00-120.00   98
 71  ω   -150.00 -31.00   1.00    1.00    --  -70.50 -77.00 -41.92  119
 72  ω    -48.00  10.00   1.00    1.00    --  -70.50  30.00-180.00   58
 73  ω   -132.00 -34.00   1.00    1.00    --  -70.50 178.00-180.00   98
 74  ω   -150.00 -31.00   1.00    1.00    --  -70.50 -77.00-168.21  119
 75  ω   -150.00 -31.00   1.00    1.00    --  -70.50 -77.00-120.00  119
 76  ω   -132.00 -81.00   1.00    1.00    --  -70.50 178.00  90.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0943907000
_diffrn_orient_matrix_UB_12      -0.0067342000
_diffrn_orient_matrix_UB_13      -0.1081182000
_diffrn_orient_matrix_UB_21      0.1545369000
_diffrn_orient_matrix_UB_22      -0.0250506000
_diffrn_orient_matrix_UB_23      0.0798830000
_diffrn_orient_matrix_UB_31      -0.0571197000
_diffrn_orient_matrix_UB_32      -0.0788461000
_diffrn_orient_matrix_UB_33      -0.0162198000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.882
_reflns_Friedel_fraction_max     0.857
_reflns_number_gt                3526
_reflns_number_total             6161
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1180 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6161
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1007P)²+0.7003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.2210
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21),
 C22(H22), C25(H25), C26(H26), C27(H27), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C11(H11A,H11B), C24(H24A,H24B), C29(H29A,H29B)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8507(6) 0.1092(3) 0.6934(4) 0.0587(12) Uani 1 1 d . . . . .
O2 O 0.7832(6) 0.2514(3) 0.8793(5) 0.0656(14) Uani 1 1 d . . . . .
O3 O 0.9933(7) 0.1082(3) 1.0522(5) 0.0734(15) Uani 1 1 d . . . . .
O4 O 0.6053(7) 0.1937(3) 0.5210(5) 0.0691(15) Uani 1 1 d . . . . .
O5 O 0.4873(9) 0.3020(4) 0.4939(6) 0.098(2) Uani 1 1 d . . . . .
C1 C 0.8596(9) 0.1794(4) 0.6445(6) 0.0583(19) Uani 1 1 d . . . . .
C2 C 1.0071(9) 0.2155(4) 0.7224(7) 0.062(2) Uani 1 1 d . . . . .
H2 H 0.9990 0.2680 0.7267 0.074 Uiso 1 1 calc R . . . .
C3 C 1.0192(8) 0.1788(4) 0.8403(6) 0.0575(19) Uani 1 1 d . . . . .
H3 H 1.1326 0.1649 0.8689 0.069 Uiso 1 1 calc R . . . .
C4 C 0.9349(10) 0.2192(4) 0.9343(7) 0.065(2) Uani 1 1 d . . . . .
H4 H 1.0075 0.2532 0.9810 0.078 Uiso 1 1 calc R . . . .
C5 C 0.6645(9) 0.1924(4) 0.8561(7) 0.0584(18) Uani 1 1 d . . . . .
C6 C 0.5883(9) 0.1943(5) 0.7290(6) 0.0591(18) Uani 1 1 d . . . . .
H6A H 0.4956 0.2272 0.7237 0.071 Uiso 1 1 calc R . . . .
H6B H 0.5441 0.1467 0.7093 0.071 Uiso 1 1 calc R . . . .
C7 C 0.6955(9) 0.2157(4) 0.6346(7) 0.0601(19) Uani 1 1 d . . . . .
H7 H 0.7108 0.2681 0.6356 0.072 Uiso 1 1 calc R . . . .
C8 C 0.8725(10) 0.1582(4) 1.0061(7) 0.063(2) Uani 1 1 d . . . . .
H8 H 0.8040 0.1753 1.0650 0.075 Uiso 1 1 calc R . . . .
C9 C 0.7701(9) 0.1256(4) 0.8971(6) 0.0561(18) Uani 1 1 d . . . . .
H9 H 0.7062 0.0828 0.9132 0.067 Uiso 1 1 calc R . . . .
C10 C 0.9034(9) 0.1121(4) 0.8176(6) 0.0547(17) Uani 1 1 d . . . . .
H10 H 0.9641 0.0680 0.8423 0.066 Uiso 1 1 calc R . . . .
C11 C 1.1219(10) 0.1882(6) 0.6308(7) 0.076(2) Uani 1 1 d . . . . .
H11A H 1.1970 0.2246 0.6080 0.091 Uiso 1 1 calc R . . . .
H11B H 1.1801 0.1440 0.6539 0.091 Uiso 1 1 calc R . . . .
C12 C 0.9659(10) 0.1769(5) 0.5389(7) 0.070(2) Uani 1 1 d . . . . .
C13 C 0.9574(13) 0.1083(6) 0.4693(8) 0.092(3) Uani 1 1 d . . . . .
H13A H 0.8520 0.1049 0.4226 0.139 Uiso 1 1 calc GR . . . .
H13B H 0.9719 0.0679 0.5220 0.139 Uiso 1 1 calc GR . . . .
H13C H 1.0430 0.1081 0.4187 0.139 Uiso 1 1 calc GR . . . .
C14 C 0.9419(13) 0.2437(6) 0.4587(9) 0.096(3) Uani 1 1 d . . . . .
H14A H 0.9396 0.2862 0.5062 0.144 Uiso 1 1 calc GR . . . .
H14B H 0.8397 0.2395 0.4083 0.144 Uiso 1 1 calc GR . . . .
H14C H 1.0314 0.2470 0.4118 0.144 Uiso 1 1 calc GR . . . .
C15 C 0.5088(11) 0.2416(6) 0.4600(8) 0.077(2) Uani 1 1 d . . . . .
C16 C 0.4281(13) 0.2107(6) 0.3488(8) 0.098(3) Uani 1 1 d . . . . .
H16A H 0.3674 0.1684 0.3655 0.146 Uiso 1 1 calc GR . . . .
H16B H 0.5104 0.1981 0.2992 0.146 Uiso 1 1 calc GR . . . .
H16C H 0.3541 0.2456 0.3096 0.146 Uiso 1 1 calc GR . . . .
C17 C 0.5225(10) 0.2024(5) 0.9325(8) 0.075(2) Uani 1 1 d . . . . .
H17A H 0.4672 0.2472 0.9126 0.112 Uiso 1 1 calc GR . . . .
H17B H 0.5665 0.2029 1.0140 0.112 Uiso 1 1 calc GR . . . .
H17C H 0.4456 0.1634 0.9183 0.112 Uiso 1 1 calc GR . . . .
C18 C 1.1012(13) 0.1382(6) 1.1462(9) 0.103(3) Uani 1 1 d . . . . .
H18A H 1.1583 0.1002 1.1908 0.154 Uiso 1 1 calc GR . . . .
H18B H 1.0384 0.1657 1.1963 0.154 Uiso 1 1 calc GR . . . .
H18C H 1.1796 0.1691 1.1150 0.154 Uiso 1 1 calc GR . . . .
O6 O 0.5041(6) 0.0140(3) 1.0042(4) 0.0580(12) Uani 1 1 d . . . . .
O7 O 0.6458(7) -0.1197(3) 1.2073(6) 0.0777(16) Uani 1 1 d . . . . .
O8 O 0.4821(9) 0.0306(4) 1.3616(6) 0.095(2) Uani 1 1 d . . . . .
O9 O 0.6962(7) -0.0705(3) 0.8420(5) 0.0690(14) Uani 1 1 d . . . . .
O10 O 0.8384(8) -0.1721(4) 0.8271(6) 0.0854(18) Uani 1 1 d . . . . .
C19 C 0.4825(9) -0.0593(4) 0.9623(7) 0.0607(19) Uani 1 1 d . . . . .
C20 C 0.3640(10) -0.0915(5) 1.0461(8) 0.069(2) Uani 1 1 d . . . . .
H20 H 0.3746 -0.1438 1.0560 0.082 Uiso 1 1 calc R . . . .
C21 C 0.3921(11) -0.0506(5) 1.1600(7) 0.070(2) Uani 1 1 d . . . . .
H21 H 0.2881 -0.0366 1.1882 0.084 Uiso 1 1 calc R . . . .
C22 C 0.5100(12) -0.0857(5) 1.2567(9) 0.079(3) Uani 1 1 d . . . . .
H22 H 0.4551 -0.1175 1.3082 0.095 Uiso 1 1 calc R . . . .
C23 C 0.7529(10) -0.0608(5) 1.1761(7) 0.069(2) Uani 1 1 d . . . . .
C24 C 0.7861(9) -0.0680(4) 1.0481(7) 0.063(2) Uani 1 1 d . . . . .
H24A H 0.8247 -0.0217 1.0236 0.076 Uiso 1 1 calc R . . . .
H24B H 0.8762 -0.1018 1.0461 0.076 Uiso 1 1 calc R . . . .
C25 C 0.6477(10) -0.0919(4) 0.9568(7) 0.064(2) Uani 1 1 d . . . . .
H25 H 0.6381 -0.1444 0.9594 0.077 Uiso 1 1 calc R . . . .
C26 C 0.4940(10) 0.0161(5) 1.1288(7) 0.065(2) Uani 1 1 d . . . . .
H26 H 0.4392 0.0605 1.1493 0.078 Uiso 1 1 calc R . . . .
C27 C 0.6567(10) 0.0070(4) 1.2076(7) 0.064(2) Uani 1 1 d . . . . .
H27 H 0.7236 0.0509 1.2174 0.077 Uiso 1 1 calc R . . . .
C28 C 0.5941(13) -0.0198(5) 1.3208(8) 0.079(3) Uani 1 1 d . . . . .
H28 H 0.6836 -0.0332 1.3816 0.095 Uiso 1 1 calc R . . . .
C29 C 0.2198(10) -0.0690(5) 0.9537(8) 0.078(2) Uani 1 1 d . . . . .
H29A H 0.1690 -0.0237 0.9718 0.094 Uiso 1 1 calc R . . . .
H29B H 0.1372 -0.1062 0.9367 0.094 Uiso 1 1 calc R . . . .
C30 C 0.3386(10) -0.0620(5) 0.8590(7) 0.069(2) Uani 1 1 d . . . . .
C31 C 0.3406(12) -0.1319(6) 0.7876(9) 0.092(3) Uani 1 1 d . . . . .
H31A H 0.4261 -0.1293 0.7371 0.139 Uiso 1 1 calc GR . . . .
H31B H 0.2360 -0.1381 0.7409 0.139 Uiso 1 1 calc GR . . . .
H31C H 0.3610 -0.1720 0.8402 0.139 Uiso 1 1 calc GR . . . .
C32 C 0.3209(12) 0.0031(5) 0.7782(8) 0.084(3) Uani 1 1 d . . . . .
H32A H 0.4119 0.0048 0.7325 0.126 Uiso 1 1 calc GR . . . .
H32B H 0.3198 0.0462 0.8244 0.126 Uiso 1 1 calc GR . . . .
H32C H 0.2196 -0.0004 0.7266 0.126 Uiso 1 1 calc GR . . . .
C33 C 0.4353(18) 0.0121(8) 1.4750(9) 0.134(5) Uani 1 1 d . . . . .
H33A H 0.5321 0.0094 1.5313 0.201 Uiso 1 1 calc GR . . . .
H33B H 0.3804 -0.0337 1.4703 0.201 Uiso 1 1 calc GR . . . .
H33C H 0.3624 0.0483 1.4991 0.201 Uiso 1 1 calc GR . . . .
C34 C 0.9190(12) -0.0651(5) 1.2523(9) 0.089(3) Uani 1 1 d . . . . .
H34A H 0.9023 -0.0621 1.3337 0.134 Uiso 1 1 calc GR . . . .
H34B H 0.9876 -0.0259 1.2331 0.134 Uiso 1 1 calc GR . . . .
H34C H 0.9715 -0.1100 1.2380 0.134 Uiso 1 1 calc GR . . . .
C35 C 0.7906(9) -0.1159(5) 0.7874(8) 0.070(2) Uani 1 1 d . . . . .
C36 C 0.8251(12) -0.0856(6) 0.6710(8) 0.082(3) Uani 1 1 d . . . . .
H36A H 0.8226 -0.0340 0.6741 0.124 Uiso 1 1 calc GR . . . .
H36B H 0.7428 -0.1023 0.6103 0.124 Uiso 1 1 calc GR . . . .
H36C H 0.9319 -0.1013 0.6545 0.124 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.424(9) . ?
O1 C10 1.438(8) . ?
O2 C4 1.450(9) . ?
O2 C5 1.466(9) . ?
O3 C8 1.410(9) . ?
O3 C18 1.421(11) . ?
O4 C7 1.475(9) . ?
O4 C15 1.330(10) . ?
O5 C15 1.206(11) . ?
C1 C2 1.562(10) . ?
C1 C7 1.492(10) . ?
C1 C12 1.572(11) . ?
C2 H2 0.9800 . ?
C2 C3 1.505(10) . ?
C2 C11 1.572(12) . ?
C3 H3 0.9800 . ?
C3 C4 1.541(11) . ?
C3 C10 1.562(10) . ?
C4 H4 0.9800 . ?
C4 C8 1.524(11) . ?
C5 C6 1.514(10) . ?
C5 C9 1.553(10) . ?
C5 C17 1.546(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.523(11) . ?
C7 H7 0.9800 . ?
C8 H8 0.9800 . ?
C8 C9 1.541(10) . ?
C9 H9 0.9800 . ?
C9 C10 1.522(10) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.568(12) . ?
C12 C13 1.500(14) . ?
C12 C14 1.543(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.478(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O6 C19 1.448(9) . ?
O6 C26 1.439(9) . ?
O7 C22 1.448(11) . ?
O7 C23 1.471(10) . ?
O8 C28 1.426(11) . ?
O8 C33 1.438(11) . ?
O9 C25 1.472(9) . ?
O9 C35 1.347(10) . ?
O10 C35 1.185(10) . ?
C19 C20 1.562(11) . ?
C19 C25 1.487(11) . ?
C19 C30 1.566(11) . ?
C20 H20 0.9800 . ?
C20 C21 1.504(12) . ?
C20 C29 1.545(12) . ?
C21 H21 0.9800 . ?
C21 C22 1.524(13) . ?
C21 C26 1.558(12) . ?
C22 H22 0.9800 . ?
C22 C28 1.547(13) . ?
C23 C24 1.528(11) . ?
C23 C27 1.551(11) . ?
C23 C34 1.525(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.512(11) . ?
C25 H25 0.9800 . ?
C26 H26 0.9800 . ?
C26 C27 1.525(11) . ?
C27 H27 0.9800 . ?
C27 C28 1.532(11) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.545(11) . ?
C30 C31 1.535(13) . ?
C30 C32 1.519(12) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
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 . ?
C35 C36 1.504(13) . ?
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 O1 C10 109.4(5) . . ?
C4 O2 C5 106.5(5) . . ?
C8 O3 C18 111.7(7) . . ?
C15 O4 C7 118.7(7) . . ?
O1 C1 C2 103.9(6) . . ?
O1 C1 C7 110.8(6) . . ?
O1 C1 C12 109.5(6) . . ?
C2 C1 C12 89.6(6) . . ?
C7 C1 C2 118.4(7) . . ?
C7 C1 C12 121.9(6) . . ?
C1 C2 H2 113.8 . . ?
C1 C2 C11 87.8(6) . . ?
C3 C2 C1 106.4(6) . . ?
C3 C2 H2 113.8 . . ?
C3 C2 C11 118.2(7) . . ?
C11 C2 H2 113.8 . . ?
C2 C3 H3 112.2 . . ?
C2 C3 C4 114.8(7) . . ?
C2 C3 C10 103.6(5) . . ?
C4 C3 H3 112.2 . . ?
C4 C3 C10 101.0(6) . . ?
C10 C3 H3 112.2 . . ?
O2 C4 C3 109.1(6) . . ?
O2 C4 H4 113.8 . . ?
O2 C4 C8 102.6(6) . . ?
C3 C4 H4 113.8 . . ?
C8 C4 C3 102.7(6) . . ?
C8 C4 H4 113.8 . . ?
O2 C5 C6 110.2(6) . . ?
O2 C5 C9 102.1(5) . . ?
O2 C5 C17 109.4(6) . . ?
C6 C5 C9 117.3(6) . . ?
C6 C5 C17 107.0(6) . . ?
C17 C5 C9 110.6(7) . . ?
C5 C6 H6A 107.6 . . ?
C5 C6 H6B 107.6 . . ?
C5 C6 C7 118.9(6) . . ?
H6A C6 H6B 107.0 . . ?
C7 C6 H6A 107.6 . . ?
C7 C6 H6B 107.6 . . ?
O4 C7 C1 107.0(6) . . ?
O4 C7 C6 106.5(6) . . ?
O4 C7 H7 109.5 . . ?
C1 C7 C6 114.6(6) . . ?
C1 C7 H7 109.5 . . ?
C6 C7 H7 109.5 . . ?
O3 C8 C4 115.3(7) . . ?
O3 C8 H8 112.7 . . ?
O3 C8 C9 109.5(6) . . ?
C4 C8 H8 112.7 . . ?
C4 C8 C9 92.2(6) . . ?
C9 C8 H8 112.7 . . ?
C5 C9 H9 114.5 . . ?
C8 C9 C5 99.2(6) . . ?
C8 C9 H9 114.5 . . ?
C10 C9 C5 111.3(6) . . ?
C10 C9 C8 101.1(6) . . ?
C10 C9 H9 114.5 . . ?
O1 C10 C3 107.3(6) . . ?
O1 C10 C9 116.6(6) . . ?
O1 C10 H10 109.7 . . ?
C3 C10 H10 109.7 . . ?
C9 C10 C3 103.4(6) . . ?
C9 C10 H10 109.7 . . ?
C2 C11 H11A 113.7 . . ?
C2 C11 H11B 113.7 . . ?
H11A C11 H11B 111.0 . . ?
C12 C11 C2 89.4(6) . . ?
C12 C11 H11A 113.7 . . ?
C12 C11 H11B 113.7 . . ?
C11 C12 C1 87.6(6) . . ?
C13 C12 C1 116.2(7) . . ?
C13 C12 C11 117.0(8) . . ?
C13 C12 C14 111.8(8) . . ?
C14 C12 C1 113.0(7) . . ?
C14 C12 C11 109.1(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 C16 111.6(9) . . ?
O5 C15 O4 123.5(8) . . ?
O5 C15 C16 124.8(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C17 H17A 109.5 . . ?
C5 C17 H17B 109.5 . . ?
C5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 O6 C19 109.6(6) . . ?
C22 O7 C23 106.1(6) . . ?
C28 O8 C33 112.9(8) . . ?
C35 O9 C25 118.4(6) . . ?
O6 C19 C20 102.5(6) . . ?
O6 C19 C25 108.7(6) . . ?
O6 C19 C30 109.3(6) . . ?
C20 C19 C30 89.3(6) . . ?
C25 C19 C20 120.2(6) . . ?
C25 C19 C30 124.0(7) . . ?
C19 C20 H20 113.4 . . ?
C21 C20 C19 107.4(7) . . ?
C21 C20 H20 113.4 . . ?
C21 C20 C29 118.9(7) . . ?
C29 C20 C19 87.3(6) . . ?
C29 C20 H20 113.4 . . ?
C20 C21 H21 111.8 . . ?
C20 C21 C22 115.6(8) . . ?
C20 C21 C26 103.5(6) . . ?
C22 C21 H21 111.8 . . ?
C22 C21 C26 101.4(7) . . ?
C26 C21 H21 111.8 . . ?
O7 C22 C21 110.4(7) . . ?
O7 C22 H22 113.6 . . ?
O7 C22 C28 102.2(7) . . ?
C21 C22 H22 113.6 . . ?
C21 C22 C28 102.3(7) . . ?
C28 C22 H22 113.6 . . ?
O7 C23 C24 110.3(7) . . ?
O7 C23 C27 102.4(6) . . ?
O7 C23 C34 109.7(7) . . ?
C24 C23 C27 116.6(7) . . ?
C34 C23 C24 107.3(7) . . ?
C34 C23 C27 110.5(7) . . ?
C23 C24 H24A 107.5 . . ?
C23 C24 H24B 107.5 . . ?
H24A C24 H24B 107.0 . . ?
C25 C24 C23 119.1(6) . . ?
C25 C24 H24A 107.5 . . ?
C25 C24 H24B 107.5 . . ?
O9 C25 C19 105.7(6) . . ?
O9 C25 C24 106.3(6) . . ?
O9 C25 H25 109.1 . . ?
C19 C25 C24 117.3(7) . . ?
C19 C25 H25 109.1 . . ?
C24 C25 H25 109.1 . . ?
O6 C26 C21 107.6(6) . . ?
O6 C26 H26 110.0 . . ?
O6 C26 C27 115.8(6) . . ?
C21 C26 H26 110.0 . . ?
C27 C26 C21 103.2(6) . . ?
C27 C26 H26 110.0 . . ?
C23 C27 H27 114.3 . . ?
C26 C27 C23 112.4(7) . . ?
C26 C27 H27 114.3 . . ?
C26 C27 C28 100.5(6) . . ?
C28 C27 C23 99.4(7) . . ?
C28 C27 H27 114.3 . . ?
O8 C28 C22 114.1(8) . . ?
O8 C28 C27 110.9(7) . . ?
O8 C28 H28 112.8 . . ?
C22 C28 H28 112.8 . . ?
C27 C28 C22 91.7(7) . . ?
C27 C28 H28 112.8 . . ?
C20 C29 H29A 113.5 . . ?
C20 C29 H29B 113.5 . . ?
C20 C29 C30 90.7(6) . . ?
H29A C29 H29B 110.8 . . ?
C30 C29 H29A 113.5 . . ?
C30 C29 H29B 113.5 . . ?
C29 C30 C19 87.1(6) . . ?
C31 C30 C19 112.0(7) . . ?
C31 C30 C29 110.5(8) . . ?
C32 C30 C19 116.4(7) . . ?
C32 C30 C29 118.2(7) . . ?
C32 C30 C31 110.8(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C33 H33A 109.5 . . ?
O8 C33 H33B 109.5 . . ?
O8 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C34 H34A 109.5 . . ?
C23 C34 H34B 109.5 . . ?
C23 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O9 C35 C36 110.9(8) . . ?
O10 C35 O9 123.6(9) . . ?
O10 C35 C36 125.5(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -26.5(8) . . . . ?
O1 C1 C2 C11 92.3(7) . . . . ?
O1 C1 C7 O4 -86.5(7) . . . . ?
O1 C1 C7 C6 31.3(9) . . . . ?
O1 C1 C12 C11 -86.9(7) . . . . ?
O1 C1 C12 C13 32.1(9) . . . . ?
O1 C1 C12 C14 163.3(7) . . . . ?
O2 C4 C8 O3 168.4(6) . . . . ?
O2 C4 C8 C9 55.6(6) . . . . ?
O2 C5 C6 C7 36.9(9) . . . . ?
O2 C5 C9 C8 38.3(7) . . . . ?
O2 C5 C9 C10 -67.5(7) . . . . ?
O3 C8 C9 C5 -173.7(6) . . . . ?
O3 C8 C9 C10 -59.7(7) . . . . ?
C1 O1 C10 C3 -24.7(7) . . . . ?
C1 O1 C10 C9 90.6(7) . . . . ?
C1 C2 C3 C4 -97.3(7) . . . . ?
C1 C2 C3 C10 11.9(7) . . . . ?
C1 C2 C11 C12 17.7(6) . . . . ?
C2 C1 C7 O4 153.7(6) . . . . ?
C2 C1 C7 C6 -88.5(8) . . . . ?
C2 C1 C12 C11 17.7(6) . . . . ?
C2 C1 C12 C13 136.7(8) . . . . ?
C2 C1 C12 C14 -92.0(8) . . . . ?
C2 C3 C4 O2 38.1(8) . . . . ?
C2 C3 C4 C8 146.5(6) . . . . ?
C2 C3 C10 O1 6.5(7) . . . . ?
C2 C3 C10 C9 -117.2(6) . . . . ?
C2 C11 C12 C1 -17.6(6) . . . . ?
C2 C11 C12 C13 -135.9(8) . . . . ?
C2 C11 C12 C14 96.0(8) . . . . ?
C3 C2 C11 C12 125.2(7) . . . . ?
C3 C4 C8 O3 55.1(8) . . . . ?
C3 C4 C8 C9 -57.7(6) . . . . ?
C4 O2 C5 C6 -128.5(6) . . . . ?
C4 O2 C5 C9 -3.1(7) . . . . ?
C4 O2 C5 C17 114.1(7) . . . . ?
C4 C3 C10 O1 125.7(6) . . . . ?
C4 C3 C10 C9 1.9(7) . . . . ?
C4 C8 C9 C5 -55.8(6) . . . . ?
C4 C8 C9 C10 58.2(6) . . . . ?
C5 O2 C4 C3 74.5(7) . . . . ?
C5 O2 C4 C8 -34.0(7) . . . . ?
C5 C6 C7 O4 164.7(7) . . . . ?
C5 C6 C7 C1 46.7(10) . . . . ?
C5 C9 C10 O1 -51.1(8) . . . . ?
C5 C9 C10 C3 66.3(7) . . . . ?
C6 C5 C9 C8 158.9(6) . . . . ?
C6 C5 C9 C10 53.1(8) . . . . ?
C7 O4 C15 O5 -2.0(13) . . . . ?
C7 O4 C15 C16 179.9(8) . . . . ?
C7 C1 C2 C3 96.9(8) . . . . ?
C7 C1 C2 C11 -144.3(7) . . . . ?
C7 C1 C12 C11 141.5(8) . . . . ?
C7 C1 C12 C13 -99.5(10) . . . . ?
C7 C1 C12 C14 31.7(11) . . . . ?
C8 C9 C10 O1 -155.7(6) . . . . ?
C8 C9 C10 C3 -38.2(7) . . . . ?
C9 C5 C6 C7 -79.3(9) . . . . ?
C10 O1 C1 C2 31.5(7) . . . . ?
C10 O1 C1 C7 -96.6(7) . . . . ?
C10 O1 C1 C12 126.1(6) . . . . ?
C10 C3 C4 O2 -72.6(7) . . . . ?
C10 C3 C4 C8 35.7(7) . . . . ?
C11 C2 C3 C4 166.2(7) . . . . ?
C11 C2 C3 C10 -84.6(8) . . . . ?
C12 C1 C2 C3 -136.5(6) . . . . ?
C12 C1 C2 C11 -17.7(6) . . . . ?
C12 C1 C7 O4 44.6(9) . . . . ?
C12 C1 C7 C6 162.4(7) . . . . ?
C15 O4 C7 C1 -143.3(7) . . . . ?
C15 O4 C7 C6 93.8(8) . . . . ?
C17 C5 C6 C7 155.8(7) . . . . ?
C17 C5 C9 C8 -78.1(7) . . . . ?
C17 C5 C9 C10 176.2(6) . . . . ?
C18 O3 C8 C4 72.1(9) . . . . ?
C18 O3 C8 C9 174.4(7) . . . . ?
O6 C19 C20 C21 -27.4(8) . . . . ?
O6 C19 C20 C29 92.0(7) . . . . ?
O6 C19 C25 O9 -85.0(7) . . . . ?
O6 C19 C25 C24 33.2(9) . . . . ?
O6 C19 C30 C29 -85.4(7) . . . . ?
O6 C19 C30 C31 163.6(7) . . . . ?
O6 C19 C30 C32 34.8(9) . . . . ?
O6 C26 C27 C23 -52.2(9) . . . . ?
O6 C26 C27 C28 -157.0(7) . . . . ?
O7 C22 C28 O8 170.0(7) . . . . ?
O7 C22 C28 C27 56.2(7) . . . . ?
O7 C23 C24 C25 39.2(10) . . . . ?
O7 C23 C27 C26 -66.7(8) . . . . ?
O7 C23 C27 C28 38.9(7) . . . . ?
C19 O6 C26 C21 -24.1(8) . . . . ?
C19 O6 C26 C27 90.7(7) . . . . ?
C19 C20 C21 C22 -96.5(8) . . . . ?
C19 C20 C21 C26 13.5(8) . . . . ?
C19 C20 C29 C30 17.9(6) . . . . ?
C20 C19 C25 O9 157.5(7) . . . . ?
C20 C19 C25 C24 -84.2(9) . . . . ?
C20 C19 C30 C29 17.6(6) . . . . ?
C20 C19 C30 C31 -93.4(8) . . . . ?
C20 C19 C30 C32 137.8(8) . . . . ?
C20 C21 C22 O7 38.1(10) . . . . ?
C20 C21 C22 C28 146.3(7) . . . . ?
C20 C21 C26 O6 5.4(8) . . . . ?
C20 C21 C26 C27 -117.5(7) . . . . ?
C20 C29 C30 C19 -17.8(6) . . . . ?
C20 C29 C30 C31 94.6(8) . . . . ?
C20 C29 C30 C32 -136.3(8) . . . . ?
C21 C20 C29 C30 126.2(8) . . . . ?
C21 C22 C28 O8 55.6(9) . . . . ?
C21 C22 C28 C27 -58.2(8) . . . . ?
C21 C26 C27 C23 65.0(8) . . . . ?
C21 C26 C27 C28 -39.8(8) . . . . ?
C22 O7 C23 C24 -127.5(7) . . . . ?
C22 O7 C23 C27 -2.7(8) . . . . ?
C22 O7 C23 C34 114.6(8) . . . . ?
C22 C21 C26 O6 125.5(7) . . . . ?
C22 C21 C26 C27 2.6(8) . . . . ?
C23 O7 C22 C21 74.0(9) . . . . ?
C23 O7 C22 C28 -34.3(8) . . . . ?
C23 C24 C25 O9 161.2(7) . . . . ?
C23 C24 C25 C19 43.3(10) . . . . ?
C23 C27 C28 O8 -172.8(7) . . . . ?
C23 C27 C28 C22 -56.1(7) . . . . ?
C24 C23 C27 C26 53.8(9) . . . . ?
C24 C23 C27 C28 159.3(7) . . . . ?
C25 O9 C35 O10 -0.7(12) . . . . ?
C25 O9 C35 C36 179.1(7) . . . . ?
C25 C19 C20 C21 93.2(9) . . . . ?
C25 C19 C20 C29 -147.3(8) . . . . ?
C25 C19 C30 C29 144.3(8) . . . . ?
C25 C19 C30 C31 33.3(11) . . . . ?
C25 C19 C30 C32 -95.5(9) . . . . ?
C26 O6 C19 C20 31.5(7) . . . . ?
C26 O6 C19 C25 -96.7(7) . . . . ?
C26 O6 C19 C30 125.2(6) . . . . ?
C26 C21 C22 O7 -73.0(9) . . . . ?
C26 C21 C22 C28 35.2(8) . . . . ?
C26 C27 C28 O8 -57.7(9) . . . . ?
C26 C27 C28 C22 59.0(7) . . . . ?
C27 C23 C24 C25 -76.9(10) . . . . ?
C29 C20 C21 C22 166.9(8) . . . . ?
C29 C20 C21 C26 -83.2(8) . . . . ?
C30 C19 C20 C21 -137.0(7) . . . . ?
C30 C19 C20 C29 -17.6(6) . . . . ?
C30 C19 C25 O9 45.5(9) . . . . ?
C30 C19 C25 C24 163.7(7) . . . . ?
C33 O8 C28 C22 85.2(11) . . . . ?
C33 O8 C28 C27 -172.9(9) . . . . ?
C34 C23 C24 C25 158.6(8) . . . . ?
C34 C23 C27 C26 176.6(7) . . . . ?
C34 C23 C27 C28 -77.9(8) . . . . ?
C35 O9 C25 C19 -148.1(7) . . . . ?
C35 O9 C25 C24 86.5(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.820
