# 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. 
# 
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data_exp_320
_database_code_depnum_ccdc_archive 'CCDC 1551387'
_audit_update_record             
;
2017-05-22 deposited with the CCDC.
2017-06-23 downloaded from the CCDC.
;
_audit_creation_date             2017-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H40 O4'
_chemical_formula_sum            'C33 H40 O4'
_chemical_formula_weight         500.65
_chemical_absolute_configuration ukn
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.7835(6)
_cell_length_b                   12.1558(8)
_cell_length_c                   28.405(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2687.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3442
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.6780
_cell_measurement_theta_min      3.9470
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            19267
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.564
_diffrn_reflns_theta_min         3.956
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00   0.00   1.00   22.31    --  -41.23 -19.00 150.00  121
  2  ω    -66.00  33.00   1.00   22.31    --  -41.23  37.00  30.00   99
  3  ω     23.00  97.00   1.00   22.31    --   41.23-125.00  30.00   74
  4  ω     24.00 109.00   1.00   50.00    --  106.95 -94.00-120.00   85
  5  ω     31.00 135.00   1.00   50.00    --  106.95 -30.00 150.00  104
  6  ω     24.00 109.00   1.00   50.00    --  106.95 -94.00  90.00   85
  7  ω     81.00 178.00   1.00   50.00    --  106.95  45.00 -30.00   97
  8  ω     24.00 109.00   1.00   50.00    --  106.95 -94.00 -30.00   85
  9  ω     79.00 178.00   1.00   50.00    --  106.95  30.00  60.00   99
 10  ω   -117.00  -9.00   1.00   22.31    --  -41.23 -77.00 -30.00  108
 11  ω   -113.00 -13.00   1.00   22.31    --  -41.23 -57.00  60.00  100
 12  ω     54.00 178.00   1.00   50.00    --  106.95  15.00-150.00  124
 13  ω     78.00 178.00   1.00   50.00    --  106.95  61.00 120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0688428000
_diffrn_orient_matrix_UB_12      -0.1004005000
_diffrn_orient_matrix_UB_13      -0.0273698000
_diffrn_orient_matrix_UB_21      -0.1149287000
_diffrn_orient_matrix_UB_22      -0.0305647000
_diffrn_orient_matrix_UB_23      0.0421805000
_diffrn_orient_matrix_UB_31      -0.1456196000
_diffrn_orient_matrix_UB_32      0.0710159000
_diffrn_orient_matrix_UB_33      -0.0203821000
_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         0.732
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                3449
_reflns_number_total             5321
_reflns_odcompleteness_completeness 99.89
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 914 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(3)
_refine_ls_extinction_coef       0.0056(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0977
_refine_ls_restrained_S_all      1.070
_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)+(0.1084P)²+3.5280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2371
_refine_ls_wR_factor_ref         0.2750
_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. Rigid bond restraints
 C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C26 \\sim C27: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.01
4.a Ternary CH refined with riding coordinates:
 C7(H7), C20(H20), C25(H25)
4.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C29(H29A,H29B), C6(H6A,H6B), C19(H19A,H19B)
4.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C12(H12), C14(H14), C16(H16), C15(H15), C13(H13)
4.d X=CH2 refined with riding coordinates:
 C27(H27A,H27B)
4.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C32(H32A,H32B,H32C), C23(H23A,H23B,
 H23C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.5025(5) 0.8710(3) 0.64200(15) 0.0381(11) Uani 1 1 d . . . . .
O2 O 0.3847(6) 0.6002(4) 0.54002(16) 0.0413(11) Uani 1 1 d . . . . .
O4 O 0.3287(6) 0.7907(4) 0.75367(15) 0.0409(11) Uani 1 1 d . . . . .
O3 O 0.1370(6) 0.6059(3) 0.68566(16) 0.0386(11) Uani 1 1 d . . . . .
C4 C 0.4040(7) 0.6168(4) 0.5817(2) 0.0291(13) Uani 1 1 d . . . . .
C11 C 0.1549(7) 0.8564(5) 0.6916(2) 0.0308(13) Uani 1 1 d . . . . .
C5 C 0.5341(8) 0.7038(4) 0.5969(2) 0.0320(14) Uani 1 1 d . . . . .
C10 C 0.2996(8) 0.7866(5) 0.7117(2) 0.0321(14) Uani 1 1 d . . . . .
C3 C 0.3024(7) 0.5527(5) 0.6180(2) 0.0296(13) Uani 1 1 d . . . . .
C2 C 0.2659(8) 0.6215(5) 0.6620(2) 0.0330(14) Uani 1 1 d . . . . .
C24 C 0.1370(8) 0.5028(5) 0.5963(3) 0.0383(16) Uani 1 1 d . . . . .
H24A H 0.110728 0.539371 0.566847 0.046 Uiso 1 1 calc R . . . .
H24B H 0.040973 0.513544 0.617597 0.046 Uiso 1 1 calc R . . . .
C7 C 0.6538(8) 0.5770(5) 0.6637(2) 0.0360(15) Uani 1 1 d . . . . .
H7 H 0.766897 0.562969 0.677614 0.043 Uiso 1 1 calc R . . . .
C30 C 0.4470(9) 0.8455(5) 0.5353(2) 0.0366(15) Uani 1 1 d . . . . .
H30 H 0.350412 0.807717 0.524851 0.044 Uiso 1 1 calc R . . . .
C29 C 0.5901(8) 0.7779(5) 0.5553(2) 0.0348(14) Uani 1 1 d . . . . .
H29A H 0.680860 0.826662 0.565840 0.042 Uiso 1 1 calc R . . . .
H29B H 0.636948 0.731776 0.530511 0.042 Uiso 1 1 calc R . . . .
C12 C 0.1071(8) 0.8543(5) 0.6448(2) 0.0368(15) Uani 1 1 d . . . . .
H12 H 0.163874 0.808299 0.623804 0.044 Uiso 1 1 calc R . . . .
C14 C -0.1074(9) 0.9923(5) 0.6603(3) 0.0436(17) Uani 1 1 d . . . . .
H14 H -0.195743 1.037580 0.649793 0.052 Uiso 1 1 calc R . . . .
C20 C 0.3982(8) 0.4504(5) 0.6381(2) 0.0345(14) Uani 1 1 d . . . . .
H20 H 0.340045 0.433874 0.667884 0.041 Uiso 1 1 calc R . . . .
C1 C 0.3950(7) 0.7068(4) 0.6786(2) 0.0302(13) Uani 1 1 d . . . . .
C8 C 0.5587(8) 0.6456(5) 0.7016(2) 0.0345(14) Uani 1 1 d . . . . .
C31 C 0.4443(9) 0.9563(5) 0.5311(2) 0.0406(16) Uani 1 1 d . . . . .
C9 C 0.4719(7) 0.7715(5) 0.6382(2) 0.0339(14) Uani 1 1 d . . . . .
C16 C 0.0725(8) 0.9294(5) 0.7222(2) 0.0377(15) Uani 1 1 d . . . . .
H16 H 0.106512 0.932789 0.753578 0.045 Uiso 1 1 calc R . . . .
C26 C 0.0247(9) 0.3076(5) 0.6074(3) 0.0429(16) Uani 1 1 d . U . . .
C6 C 0.6946(8) 0.6450(5) 0.6185(2) 0.0353(14) Uani 1 1 d . . . . .
H6A H 0.743515 0.596282 0.595015 0.042 Uiso 1 1 calc R . . . .
H6B H 0.780500 0.700039 0.626106 0.042 Uiso 1 1 calc R . . . .
C15 C -0.0581(9) 0.9962(5) 0.7066(3) 0.0429(17) Uani 1 1 d . . . . .
H15 H -0.112795 1.043891 0.727368 0.051 Uiso 1 1 calc R . . . .
C13 C -0.0269(8) 0.9215(5) 0.6290(2) 0.0390(15) Uani 1 1 d . . . . .
H13 H -0.061799 0.918707 0.597748 0.047 Uiso 1 1 calc R . . . .
C21 C 0.3504(9) 0.3533(5) 0.6049(3) 0.0420(17) Uani 1 1 d . . . . .
C19 C 0.5864(8) 0.4615(5) 0.6509(2) 0.0360(15) Uani 1 1 d . . . . .
H19A H 0.653574 0.434534 0.624520 0.043 Uiso 1 1 calc R . . . .
H19B H 0.608990 0.413197 0.677322 0.043 Uiso 1 1 calc R . . . .
C18 C 0.5022(9) 0.5706(5) 0.7423(2) 0.0415(16) Uani 1 1 d . . . . .
H18A H 0.413686 0.521691 0.731543 0.062 Uiso 1 1 calc GR . . . .
H18B H 0.458904 0.614763 0.767680 0.062 Uiso 1 1 calc GR . . . .
H18C H 0.598769 0.528428 0.753119 0.062 Uiso 1 1 calc GR . . . .
C17 C 0.6847(9) 0.7317(6) 0.7211(2) 0.0410(16) Uani 1 1 d . . . . .
H17A H 0.776389 0.695238 0.737479 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.625210 0.779639 0.742504 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.731106 0.774123 0.695619 0.061 Uiso 1 1 calc GR . . . .
C32 C 0.5921(10) 1.0273(5) 0.5461(3) 0.0482(19) Uani 1 1 d . . . . .
H32A H 0.591832 1.034290 0.579795 0.072 Uiso 1 1 calc GR . . . .
H32B H 0.580918 1.098815 0.532104 0.072 Uiso 1 1 calc GR . . . .
H32C H 0.697973 0.994287 0.536126 0.072 Uiso 1 1 calc GR . . . .
C23 C 0.3757(10) 0.2433(5) 0.6311(3) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.496241 0.228993 0.634765 0.082 Uiso 1 1 calc GR . . . .
H23B H 0.324002 0.184874 0.613272 0.082 Uiso 1 1 calc GR . . . .
H23C H 0.322476 0.247425 0.661533 0.082 Uiso 1 1 calc GR . . . .
C22 C 0.4648(10) 0.3454(5) 0.5599(3) 0.0495(19) Uani 1 1 d . . . . .
H22A H 0.453466 0.411685 0.541856 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.428746 0.283702 0.541282 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.582715 0.335808 0.569008 0.074 Uiso 1 1 calc GR . . . .
C33 C 0.2932(11) 1.0150(6) 0.5119(3) 0.054(2) Uani 1 1 d . . . . .
H33A H 0.325666 1.053623 0.483761 0.081 Uiso 1 1 calc GR . . . .
H33B H 0.251478 1.066521 0.534772 0.081 Uiso 1 1 calc GR . . . .
H33C H 0.204410 0.962862 0.504577 0.081 Uiso 1 1 calc GR . . . .
C25 C 0.1649(9) 0.3779(5) 0.5876(3) 0.0425(17) Uani 1 1 d . . . . .
H25 H 0.164322 0.366900 0.553393 0.051 Uiso 1 1 calc R . . . .
C28 C -0.0152(12) 0.3175(7) 0.6581(3) 0.068(3) Uani 1 1 d . . . . .
H28A H 0.078396 0.288320 0.676242 0.102 Uiso 1 1 calc GR . . . .
H28B H -0.118031 0.277006 0.665043 0.102 Uiso 1 1 calc GR . . . .
H28C H -0.031852 0.393549 0.665975 0.102 Uiso 1 1 calc GR . . . .
C27 C -0.0593(11) 0.2350(7) 0.5803(3) 0.066(2) Uani 1 1 d . U . . .
H27A H -0.143620 0.190244 0.593388 0.079 Uiso 1 1 calc R . . . .
H27B H -0.033221 0.229462 0.548455 0.079 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.237(7) . ?
O2 C4 1.211(7) . ?
O4 C10 1.215(7) . ?
O3 C2 1.223(8) . ?
C4 C5 1.526(8) . ?
C4 C3 1.515(8) . ?
C11 C10 1.521(8) . ?
C11 C12 1.380(9) . ?
C11 C16 1.399(8) . ?
C5 C29 1.550(8) . ?
C5 C9 1.513(8) . ?
C5 C6 1.564(8) . ?
C10 C1 1.542(8) . ?
C3 C2 1.529(8) . ?
C3 C24 1.551(8) . ?
C3 C20 1.558(8) . ?
C2 C1 1.519(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.553(8) . ?
C7 H7 0.9800 . ?
C7 C8 1.550(9) . ?
C7 C6 1.559(9) . ?
C7 C19 1.543(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.496(9) . ?
C30 C31 1.352(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.398(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(10) . ?
C14 C13 1.387(9) . ?
C20 H20 0.9800 . ?
C20 C21 1.555(9) . ?
C20 C19 1.515(9) . ?
C1 C8 1.615(8) . ?
C1 C9 1.513(8) . ?
C8 C18 1.536(9) . ?
C8 C17 1.538(9) . ?
C31 C32 1.501(10) . ?
C31 C33 1.480(10) . ?
C16 H16 0.9300 . ?
C16 C15 1.375(9) . ?
C26 C25 1.496(9) . ?
C26 C28 1.478(11) . ?
C26 C27 1.341(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C21 C23 1.543(9) . ?
C21 C22 1.560(10) . ?
C21 C25 1.555(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C25 H25 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9300 . ?
C27 H27B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C4 C5 118.3(5) . . ?
O2 C4 C3 121.0(5) . . ?
C3 C4 C5 120.7(5) . . ?
C12 C11 C10 123.5(5) . . ?
C12 C11 C16 119.1(5) . . ?
C16 C11 C10 117.4(5) . . ?
C4 C5 C29 111.9(5) . . ?
C4 C5 C6 108.9(5) . . ?
C29 C5 C6 109.9(5) . . ?
C9 C5 C4 112.6(5) . . ?
C9 C5 C29 111.4(5) . . ?
C9 C5 C6 101.6(5) . . ?
O4 C10 C11 118.9(5) . . ?
O4 C10 C1 122.4(5) . . ?
C11 C10 C1 118.6(5) . . ?
C4 C3 C2 111.8(5) . . ?
C4 C3 C24 111.3(5) . . ?
C4 C3 C20 114.2(5) . . ?
C2 C3 C24 112.6(5) . . ?
C2 C3 C20 103.1(5) . . ?
C24 C3 C20 103.3(5) . . ?
O3 C2 C3 121.1(5) . . ?
O3 C2 C1 118.6(5) . . ?
C1 C2 C3 120.2(5) . . ?
C3 C24 H24A 109.8 . . ?
C3 C24 H24B 109.8 . . ?
C3 C24 C25 109.3(5) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C8 C7 H7 104.0 . . ?
C8 C7 C6 112.6(5) . . ?
C6 C7 H7 104.0 . . ?
C19 C7 H7 104.0 . . ?
C19 C7 C8 119.4(5) . . ?
C19 C7 C6 110.9(5) . . ?
C29 C30 H30 116.8 . . ?
C31 C30 H30 116.8 . . ?
C31 C30 C29 126.4(6) . . ?
C5 C29 H29A 108.9 . . ?
C5 C29 H29B 108.9 . . ?
C30 C29 C5 113.5(5) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.6(6) . . ?
C13 C14 H14 119.7 . . ?
C3 C20 H20 105.0 . . ?
C21 C20 C3 105.6(5) . . ?
C21 C20 H20 105.0 . . ?
C19 C20 C3 118.6(5) . . ?
C19 C20 H20 105.0 . . ?
C19 C20 C21 116.4(5) . . ?
C10 C1 C8 115.0(5) . . ?
C2 C1 C10 107.4(5) . . ?
C2 C1 C8 109.4(4) . . ?
C9 C1 C10 109.0(5) . . ?
C9 C1 C2 112.4(5) . . ?
C9 C1 C8 103.6(5) . . ?
C7 C8 C1 110.0(5) . . ?
C18 C8 C7 109.9(5) . . ?
C18 C8 C1 110.7(5) . . ?
C18 C8 C17 108.4(5) . . ?
C17 C8 C7 108.2(5) . . ?
C17 C8 C1 109.6(5) . . ?
C30 C31 C32 122.4(6) . . ?
C30 C31 C33 121.7(6) . . ?
C33 C31 C32 115.9(6) . . ?
O1 C9 C5 122.5(6) . . ?
O1 C9 C1 121.2(6) . . ?
C5 C9 C1 115.5(5) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.9(6) . . ?
C15 C16 H16 119.6 . . ?
C28 C26 C25 118.3(6) . . ?
C27 C26 C25 121.0(7) . . ?
C27 C26 C28 120.7(7) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C7 C6 C5 113.7(5) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C20 C21 C22 114.0(5) . . ?
C23 C21 C20 109.6(6) . . ?
C23 C21 C22 105.6(6) . . ?
C23 C21 C25 116.0(5) . . ?
C25 C21 C20 105.5(5) . . ?
C25 C21 C22 106.4(6) . . ?
C7 C19 H19A 107.8 . . ?
C7 C19 H19B 107.8 . . ?
C20 C19 C7 117.8(5) . . ?
C20 C19 H19A 107.8 . . ?
C20 C19 H19B 107.8 . . ?
H19A C19 H19B 107.2 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C25 C21 105.5(5) . . ?
C24 C25 H25 107.0 . . ?
C26 C25 C24 113.3(6) . . ?
C26 C25 C21 116.6(6) . . ?
C26 C25 H25 107.0 . . ?
C21 C25 H25 107.0 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 120.0 . . ?
C26 C27 H27B 120.0 . . ?
H27A C27 H27B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C4 C5 C29 14.0(7) . . . . ?
O2 C4 C5 C9 140.5(5) . . . . ?
O2 C4 C5 C6 -107.7(6) . . . . ?
O2 C4 C3 C2 -148.0(5) . . . . ?
O2 C4 C3 C24 -21.1(7) . . . . ?
O2 C4 C3 C20 95.4(6) . . . . ?
O4 C10 C1 C2 111.5(6) . . . . ?
O4 C10 C1 C8 -10.6(8) . . . . ?
O4 C10 C1 C9 -126.4(6) . . . . ?
O3 C2 C1 C10 -22.0(7) . . . . ?
O3 C2 C1 C8 103.5(6) . . . . ?
O3 C2 C1 C9 -141.9(6) . . . . ?
C4 C5 C29 C30 64.3(6) . . . . ?
C4 C5 C9 O1 -143.2(6) . . . . ?
C4 C5 C9 C1 46.5(7) . . . . ?
C4 C5 C6 C7 -62.5(7) . . . . ?
C4 C3 C2 O3 150.3(6) . . . . ?
C4 C3 C2 C1 -33.0(7) . . . . ?
C4 C3 C24 C25 103.2(6) . . . . ?
C4 C3 C20 C21 -89.5(6) . . . . ?
C4 C3 C20 C19 43.2(7) . . . . ?
C11 C10 C1 C2 -63.9(7) . . . . ?
C11 C10 C1 C8 174.0(5) . . . . ?
C11 C10 C1 C9 58.2(7) . . . . ?
C11 C12 C13 C14 1.9(9) . . . . ?
C11 C16 C15 C14 -0.7(10) . . . . ?
C5 C4 C3 C2 32.2(7) . . . . ?
C5 C4 C3 C24 159.1(5) . . . . ?
C5 C4 C3 C20 -84.4(6) . . . . ?
C10 C11 C12 C13 -179.7(6) . . . . ?
C10 C11 C16 C15 179.2(6) . . . . ?
C10 C1 C8 C7 -174.4(5) . . . . ?
C10 C1 C8 C18 63.9(6) . . . . ?
C10 C1 C8 C17 -55.6(7) . . . . ?
C10 C1 C9 O1 23.1(7) . . . . ?
C10 C1 C9 C5 -166.4(5) . . . . ?
C3 C4 C5 C29 -166.2(5) . . . . ?
C3 C4 C5 C9 -39.7(7) . . . . ?
C3 C4 C5 C6 72.1(7) . . . . ?
C3 C2 C1 C10 161.3(5) . . . . ?
C3 C2 C1 C8 -73.2(7) . . . . ?
C3 C2 C1 C9 41.4(7) . . . . ?
C3 C24 C25 C26 129.2(6) . . . . ?
C3 C24 C25 C21 0.5(7) . . . . ?
C3 C20 C21 C23 -157.6(5) . . . . ?
C3 C20 C21 C22 84.4(6) . . . . ?
C3 C20 C21 C25 -32.1(6) . . . . ?
C3 C20 C19 C7 25.5(8) . . . . ?
C2 C3 C24 C25 -130.4(6) . . . . ?
C2 C3 C20 C21 149.0(5) . . . . ?
C2 C3 C20 C19 -78.3(6) . . . . ?
C2 C1 C8 C7 64.6(6) . . . . ?
C2 C1 C8 C18 -57.1(6) . . . . ?
C2 C1 C8 C17 -176.6(5) . . . . ?
C2 C1 C9 O1 142.1(6) . . . . ?
C2 C1 C9 C5 -47.4(7) . . . . ?
C24 C3 C2 O3 24.1(8) . . . . ?
C24 C3 C2 C1 -159.3(5) . . . . ?
C24 C3 C20 C21 31.6(6) . . . . ?
C24 C3 C20 C19 164.2(6) . . . . ?
C29 C5 C9 O1 -16.5(8) . . . . ?
C29 C5 C9 C1 173.2(5) . . . . ?
C29 C5 C6 C7 174.6(5) . . . . ?
C29 C30 C31 C32 0.6(11) . . . . ?
C29 C30 C31 C33 -178.4(7) . . . . ?
C12 C11 C10 O4 -177.3(6) . . . . ?
C12 C11 C10 C1 -1.7(9) . . . . ?
C12 C11 C16 C15 1.9(9) . . . . ?
C20 C3 C2 O3 -86.6(7) . . . . ?
C20 C3 C2 C1 90.0(6) . . . . ?
C20 C3 C24 C25 -19.8(7) . . . . ?
C20 C21 C25 C24 19.3(7) . . . . ?
C20 C21 C25 C26 -107.5(6) . . . . ?
C8 C7 C6 C5 -53.0(7) . . . . ?
C8 C7 C19 C20 51.8(8) . . . . ?
C8 C1 C9 O1 -99.8(6) . . . . ?
C8 C1 C9 C5 70.6(6) . . . . ?
C31 C30 C29 C5 123.4(7) . . . . ?
C9 C5 C29 C30 -62.8(7) . . . . ?
C9 C5 C6 C7 56.5(6) . . . . ?
C9 C1 C8 C7 -55.5(6) . . . . ?
C9 C1 C8 C18 -177.2(5) . . . . ?
C9 C1 C8 C17 63.3(6) . . . . ?
C16 C11 C10 O4 5.5(8) . . . . ?
C16 C11 C10 C1 -178.9(5) . . . . ?
C16 C11 C12 C13 -2.6(9) . . . . ?
C6 C5 C29 C30 -174.6(5) . . . . ?
C6 C5 C9 O1 100.5(6) . . . . ?
C6 C5 C9 C1 -69.8(6) . . . . ?
C6 C7 C8 C1 50.7(6) . . . . ?
C6 C7 C8 C18 172.8(5) . . . . ?
C6 C7 C8 C17 -69.0(6) . . . . ?
C6 C7 C19 C20 -81.7(7) . . . . ?
C15 C14 C13 C12 -0.7(10) . . . . ?
C13 C14 C15 C16 0.0(10) . . . . ?
C21 C20 C19 C7 153.2(6) . . . . ?
C19 C7 C8 C1 -82.1(7) . . . . ?
C19 C7 C8 C18 40.0(7) . . . . ?
C19 C7 C8 C17 158.2(5) . . . . ?
C19 C7 C6 C5 83.8(6) . . . . ?
C19 C20 C21 C23 68.5(7) . . . . ?
C19 C20 C21 C22 -49.5(8) . . . . ?
C19 C20 C21 C25 -166.0(5) . . . . ?
C23 C21 C25 C24 140.7(6) . . . . ?
C23 C21 C25 C26 14.0(9) . . . . ?
C22 C21 C25 C24 -102.2(6) . . . . ?
C22 C21 C25 C26 131.0(6) . . . . ?
C28 C26 C25 C24 -56.0(9) . . . . ?
C28 C26 C25 C21 66.8(8) . . . . ?
C27 C26 C25 C24 126.0(8) . . . . ?
C27 C26 C25 C21 -111.2(8) . . . . ?

_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 1.846
_oxdiff_exptl_absorpt_empirical_full_min 0.561
####################################################################### 
# 
# 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_tianwenjing-f-abs
_database_code_depnum_ccdc_archive 'CCDC 1551384'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-06-23 downloaded from the CCDC.
;
_audit_creation_date             2017-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H42 O5'
_chemical_formula_sum            'C33 H42 O5'
_chemical_formula_weight         518.66
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   14.15822(19)
_cell_length_b                   17.0208(3)
_cell_length_c                   24.2524(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5844.44(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5462
_cell_measurement_temperature    150.05(10)
_cell_measurement_theta_max      69.157
_cell_measurement_theta_min      3.059
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20563
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        61.045
_diffrn_reflns_theta_max         61.045
_diffrn_reflns_theta_min         4.061
_diffrn_ambient_temperature      150.05(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -110.00  -59.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      -35.3849 -179.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00   87.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -       35.3849  179.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega   17.00  102.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -       35.3849   57.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega   81.00  149.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500   61.0000 -180.0000 68

#__ type_ start__ end____ width___ exp.time_
  5 omega   22.00   67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -94.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega   67.00  153.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500   61.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
  7 omega   27.00   77.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -45.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
  8 omega   76.00  155.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500   45.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
  9 omega   73.00  140.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500   61.0000   90.0000 67

#__ type_ start__ end____ width___ exp.time_
 10 omega  115.00  156.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500   -6.0000   65.4421 41

#__ type_ start__ end____ width___ exp.time_
 11 omega   21.00   99.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500   -6.0000   65.4421 78
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_orient_matrix_UB_11      0.0341815000
_diffrn_orient_matrix_UB_12      0.0541668000
_diffrn_orient_matrix_UB_13      0.0467481000
_diffrn_orient_matrix_UB_21      -0.0916556000
_diffrn_orient_matrix_UB_22      -0.0163150000
_diffrn_orient_matrix_UB_23      0.0322753000
_diffrn_orient_matrix_UB_31      0.0474799000
_diffrn_orient_matrix_UB_32      -0.0706516000
_diffrn_orient_matrix_UB_33      0.0285261000
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                8314
_reflns_number_total             8816
_reflns_odcompleteness_completeness 98.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.460
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 3439 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         8816
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.050
_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)+(0.0539P)²+0.9712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1022
_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. Rigid bond restraints
 C61, C66A, C70A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C61 \\sim C66A \\sim C70A: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C30(H30), C34(H34), C53(H53), C42(H42), C47(H47), C52(H52)
4.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C38(H38A,H38B), C60(H60A,H60B), C67(H67A,H67B), C32(H32A,
 H32B), C49(H49A,H49B), C55(H55A,H55B), C62(H62A,H62B)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C36(H36), C40(H40), C41(H41), C44(H44), C57(H57), C31(H31),
 C45(H45), C61(H61), C66A(H66A), C70A(H70A), C73(H73)
4.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C65(H65A,H65B,H65C), C68(H68A,H68B,H68C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C24(H24A,
 H24B,H24C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C69(H69A,H69B,H69C),
 C74(H74A,H74B,H74C)
4.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O13(H13)
;
_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
C12 C 0.0632(2) -0.23214(18) -0.37272(12) 0.0398(7) Uani 1 1 d . . . . .
H12 H 0.046739 -0.285721 -0.378039 0.048 Uiso 1 1 calc R . . . .
C14 C -0.0842(2) -0.44038(18) -0.41745(12) 0.0373(7) Uani 1 1 d . . . . .
C16 C -0.13952(18) -0.3151(2) -0.37786(12) 0.0389(7) Uani 1 1 d . . . . .
C18 C 0.0482(2) -0.43403(19) -0.48784(12) 0.0402(7) Uani 1 1 d . . . . .
H18A H 0.073518 -0.467987 -0.458191 0.048 Uiso 1 1 calc R . . . .
H18B H 0.092993 -0.390243 -0.493941 0.048 Uiso 1 1 calc R . . . .
C19 C -0.3347(2) -0.4579(2) -0.28550(13) 0.0519(9) Uani 1 1 d . . . . .
C21 C -0.1249(2) -0.27127(19) -0.43212(12) 0.0394(7) Uani 1 1 d . . . . .
C22 C -0.05152(19) -0.31175(18) -0.46776(11) 0.0357(6) Uani 1 1 d . . . . .
C25 C -0.16242(19) -0.4014(2) -0.38337(12) 0.0406(7) Uani 1 1 d . . . . .
C26 C 0.0041(2) -0.17342(18) -0.39292(12) 0.0398(7) Uani 1 1 d . . . . .
C29 C -0.2261(2) -0.2747(2) -0.46311(13) 0.0477(8) Uani 1 1 d . . . . .
C30 C 0.0361(2) -0.48220(19) -0.54169(12) 0.0438(7) Uani 1 1 d . . . . .
H30 H 0.053129 -0.445589 -0.572359 0.053 Uiso 1 1 calc R . . . .
C33 C -0.0494(2) -0.40145(18) -0.47106(12) 0.0372(6) Uani 1 1 d . . . . .
C34 C -0.2586(2) -0.3622(2) -0.47028(13) 0.0487(8) Uani 1 1 d . . . . .
H34 H -0.327412 -0.357889 -0.479025 0.058 Uiso 1 1 calc R . . . .
C36 C -0.2541(2) -0.4186(2) -0.29347(13) 0.0491(8) Uani 1 1 d . . . . .
H36 H -0.248710 -0.369266 -0.275445 0.059 Uiso 1 1 calc R . . . .
C37 C 0.2077(3) -0.5179(2) -0.54316(16) 0.0588(9) Uani 1 1 d . . . . .
H37A H 0.216821 -0.480562 -0.573436 0.088 Uiso 1 1 calc GR . . . .
H37B H 0.253146 -0.561088 -0.546779 0.088 Uiso 1 1 calc GR . . . .
H37C H 0.217637 -0.491130 -0.507870 0.088 Uiso 1 1 calc GR . . . .
C38 C -0.1725(2) -0.4433(2) -0.32711(13) 0.0486(8) Uani 1 1 d . . . . .
H38A H -0.177374 -0.500526 -0.333776 0.058 Uiso 1 1 calc R . . . .
H38B H -0.114175 -0.434071 -0.305552 0.058 Uiso 1 1 calc R . . . .
C39 C -0.0894(2) -0.18635(19) -0.42079(13) 0.0449(7) Uani 1 1 d . . . . .
C40 C 0.1137(2) -0.07672(19) -0.35783(14) 0.0498(8) Uani 1 1 d . . . . .
H40 H 0.131477 -0.023334 -0.353116 0.060 Uiso 1 1 calc R . . . .
C41 C 0.0316(2) -0.09493(19) -0.38529(14) 0.0462(7) Uani 1 1 d . . . . .
H41 H -0.007053 -0.053876 -0.399272 0.055 Uiso 1 1 calc R . . . .
C44 C 0.1703(2) -0.1357(2) -0.33709(14) 0.0476(8) Uani 1 1 d . . . . .
H44 H 0.226180 -0.122905 -0.317403 0.057 Uiso 1 1 calc R . . . .
C50 C 0.1074(3) -0.55073(19) -0.54534(13) 0.0476(8) Uani 1 1 d . . . . .
C53 C -0.1109(2) -0.4195(2) -0.52374(13) 0.0462(7) Uani 1 1 d . . . . .
H53 H -0.091699 -0.378531 -0.551105 0.055 Uiso 1 1 calc R . . . .
C54 C -0.0725(3) -0.4975(2) -0.54778(13) 0.0499(8) Uani 1 1 d . . . . .
C56 C 0.0957(3) -0.5995(2) -0.59774(15) 0.0658(10) Uani 1 1 d . . . . .
H56A H 0.036220 -0.628935 -0.595916 0.099 Uiso 1 1 calc GR . . . .
H56B H 0.148553 -0.636386 -0.601053 0.099 Uiso 1 1 calc GR . . . .
H56C H 0.094695 -0.564644 -0.629872 0.099 Uiso 1 1 calc GR . . . .
C57 C 0.1457(2) -0.2133(2) -0.34493(13) 0.0422(7) Uani 1 1 d . . . . .
H57 H 0.185339 -0.253941 -0.331268 0.051 Uiso 1 1 calc R . . . .
C58 C -0.2231(3) -0.2337(2) -0.51881(14) 0.0559(9) Uani 1 1 d . . . . .
H58A H -0.208706 -0.177923 -0.513480 0.084 Uiso 1 1 calc GR . . . .
H58B H -0.284628 -0.238989 -0.536998 0.084 Uiso 1 1 calc GR . . . .
H58C H -0.174196 -0.257816 -0.541844 0.084 Uiso 1 1 calc GR . . . .
C59 C -0.3001(2) -0.2338(3) -0.42633(15) 0.0588(10) Uani 1 1 d . . . . .
H59A H -0.301557 -0.259294 -0.390088 0.088 Uiso 1 1 calc GR . . . .
H59B H -0.362502 -0.237919 -0.443598 0.088 Uiso 1 1 calc GR . . . .
H59C H -0.283335 -0.178341 -0.421919 0.088 Uiso 1 1 calc GR . . . .
C60 C -0.2563(2) -0.4087(2) -0.41654(13) 0.0510(8) Uani 1 1 d . . . . .
H60A H -0.267256 -0.464870 -0.425096 0.061 Uiso 1 1 calc R . . . .
H60B H -0.309010 -0.390752 -0.392874 0.061 Uiso 1 1 calc R . . . .
C65 C -0.1047(3) -0.5012(3) -0.60852(15) 0.0713(11) Uani 1 1 d . . . . .
H65A H -0.078727 -0.456247 -0.628696 0.107 Uiso 1 1 calc GR . . . .
H65B H -0.173845 -0.499651 -0.610179 0.107 Uiso 1 1 calc GR . . . .
H65C H -0.082023 -0.550101 -0.625251 0.107 Uiso 1 1 calc GR . . . .
C67 C -0.2181(2) -0.4103(2) -0.51859(14) 0.0537(8) Uani 1 1 d . . . . .
H67A H -0.245750 -0.463604 -0.516514 0.064 Uiso 1 1 calc R . . . .
H67B H -0.241286 -0.386134 -0.553192 0.064 Uiso 1 1 calc R . . . .
C68 C -0.4120(3) -0.4207(3) -0.25293(16) 0.0609(9) Uani 1 1 d . . . . .
H68A H -0.388781 -0.371930 -0.236215 0.091 Uiso 1 1 calc GR . . . .
H68B H -0.432573 -0.456800 -0.223850 0.091 Uiso 1 1 calc GR . . . .
H68C H -0.465312 -0.408837 -0.277290 0.091 Uiso 1 1 calc GR . . . .
C71 C -0.3594(3) -0.5354(3) -0.3096(2) 0.0812(13) Uani 1 1 d . . . . .
H71A H -0.307097 -0.554017 -0.332558 0.122 Uiso 1 1 calc GR . . . .
H71B H -0.416420 -0.530134 -0.332207 0.122 Uiso 1 1 calc GR . . . .
H71C H -0.371077 -0.573159 -0.279845 0.122 Uiso 1 1 calc GR . . . .
C72 C -0.1083(3) -0.5708(2) -0.51811(15) 0.0565(9) Uani 1 1 d . . . . .
H72A H -0.083767 -0.617764 -0.536599 0.085 Uiso 1 1 calc GR . . . .
H72B H -0.177490 -0.571610 -0.518953 0.085 Uiso 1 1 calc GR . . . .
H72C H -0.086600 -0.570112 -0.479738 0.085 Uiso 1 1 calc GR . . . .
O2 O 0.09491(17) -0.60545(13) -0.50063(9) 0.0494(5) Uani 1 1 d . . . . .
H2 H 0.121706 -0.588028 -0.472246 0.074 Uiso 1 1 calc GR . . . .
O3 O -0.13417(14) -0.28209(15) -0.33385(9) 0.0475(5) Uani 1 1 d . . . . .
O4 O 0.00024(15) -0.27210(13) -0.49631(9) 0.0463(5) Uani 1 1 d . . . . .
O5 O -0.04918(16) -0.50087(13) -0.40137(9) 0.0478(5) Uani 1 1 d . . . . .
O11 O -0.13666(19) -0.13046(15) -0.43352(12) 0.0659(7) Uani 1 1 d . . . . .
C1 C -0.6062(3) -0.2511(3) -0.2150(3) 0.1010(18) Uani 1 1 d . . . . .
H1A H -0.666247 -0.225253 -0.223565 0.151 Uiso 1 1 calc GR . . . .
H1B H -0.585946 -0.236256 -0.177773 0.151 Uiso 1 1 calc GR . . . .
H1C H -0.614292 -0.308210 -0.216891 0.151 Uiso 1 1 calc GR . . . .
C2 C -0.5585(4) -0.2332(4) -0.3151(3) 0.115(2) Uani 1 1 d . . . . .
H2A H -0.596454 -0.280656 -0.320612 0.172 Uiso 1 1 calc GR . . . .
H2B H -0.500873 -0.236534 -0.337401 0.172 Uiso 1 1 calc GR . . . .
H2C H -0.595089 -0.187005 -0.326412 0.172 Uiso 1 1 calc GR . . . .
C9 C -0.20015(17) -0.07063(16) -0.14729(12) 0.0315(6) Uani 1 1 d . . . . .
C10 C -0.2972(2) 0.04853(19) -0.15401(13) 0.0421(7) Uani 1 1 d . . . . .
C15 C -0.32201(19) -0.05841(18) -0.22315(12) 0.0361(6) Uani 1 1 d . . . . .
C17 C -0.0903(2) 0.0575(2) -0.20554(15) 0.0469(8) Uani 1 1 d . . . . .
H17A H -0.113593 0.105001 -0.187195 0.070 Uiso 1 1 calc GR . . . .
H17B H -0.043267 0.072034 -0.233384 0.070 Uiso 1 1 calc GR . . . .
H17C H -0.061229 0.022666 -0.178213 0.070 Uiso 1 1 calc GR . . . .
C20 C -0.2889(2) -0.1339(2) -0.24944(12) 0.0410(7) Uani 1 1 d . . . . .
C23 C -0.2373(2) -0.18718(18) -0.20844(12) 0.0383(7) Uani 1 1 d . . . . .
C24 C -0.0212(3) -0.2804(2) -0.20640(14) 0.0522(8) Uani 1 1 d . . . . .
H24A H -0.086516 -0.298861 -0.203280 0.078 Uiso 1 1 calc GR . . . .
H24B H 0.022032 -0.322487 -0.195296 0.078 Uiso 1 1 calc GR . . . .
H24C H -0.008210 -0.265417 -0.244675 0.078 Uiso 1 1 calc GR . . . .
C27 C -0.24819(19) -0.01608(16) -0.18875(12) 0.0337(6) Uani 1 1 d . . . . .
C28 C -0.3747(2) 0.0252(2) -0.11553(13) 0.0441(7) Uani 1 1 d . . . . .
C31 C -0.4032(2) -0.0510(2) -0.10521(14) 0.0504(8) Uani 1 1 d . . . . .
H31 H -0.373428 -0.093427 -0.123823 0.060 Uiso 1 1 calc R . . . .
C32 C -0.0563(2) -0.1072(2) -0.24600(12) 0.0426(7) Uani 1 1 d . . . . .
H32A H -0.050229 -0.153515 -0.270428 0.051 Uiso 1 1 calc R . . . .
H32B H 0.003713 -0.077513 -0.248518 0.051 Uiso 1 1 calc R . . . .
C35 C -0.17246(19) 0.01520(18) -0.23331(13) 0.0385(7) Uani 1 1 d . . . . .
C42 C -0.06630(19) -0.13674(18) -0.18708(12) 0.0346(6) Uani 1 1 d . . . . .
H42 H -0.042291 -0.092642 -0.163722 0.041 Uiso 1 1 calc R . . . .
C43 C 0.0974(2) -0.1848(2) -0.17050(15) 0.0512(8) Uani 1 1 d . . . . .
H43A H 0.137198 -0.229773 -0.160703 0.077 Uiso 1 1 calc GR . . . .
H43B H 0.108041 -0.142068 -0.144100 0.077 Uiso 1 1 calc GR . . . .
H43C H 0.113660 -0.166731 -0.207691 0.077 Uiso 1 1 calc GR . . . .
C45 C -0.4486(2) -0.2007(2) -0.24022(17) 0.0589(9) Uani 1 1 d . . . . .
H45 H -0.437272 -0.197253 -0.201691 0.071 Uiso 1 1 calc R . . . .
C46 C -0.2211(2) 0.0742(2) -0.27228(15) 0.0497(8) Uani 1 1 d . . . . .
H46A H -0.240561 0.120677 -0.251320 0.075 Uiso 1 1 calc GR . . . .
H46B H -0.276810 0.049539 -0.288921 0.075 Uiso 1 1 calc GR . . . .
H46C H -0.176941 0.089835 -0.301383 0.075 Uiso 1 1 calc GR . . . .
C47 C -0.0470(2) -0.21864(18) -0.10918(13) 0.0421(7) Uani 1 1 d . . . . .
H47 H -0.025894 -0.170544 -0.088966 0.051 Uiso 1 1 calc R . . . .
C48 C -0.1699(2) -0.15237(16) -0.16527(12) 0.0343(6) Uani 1 1 d . . . . .
C49 C -0.1543(2) -0.20878(18) -0.11648(13) 0.0409(7) Uani 1 1 d . . . . .
H49A H -0.182646 -0.186825 -0.082502 0.049 Uiso 1 1 calc R . . . .
H49B H -0.184077 -0.260244 -0.124157 0.049 Uiso 1 1 calc R . . . .
C51 C -0.0069(2) -0.20936(18) -0.16894(12) 0.0415(7) Uani 1 1 d . . . . .
C52 C -0.1358(2) -0.0546(2) -0.26920(12) 0.0414(7) Uani 1 1 d . . . . .
H52 H -0.106713 -0.028659 -0.302093 0.050 Uiso 1 1 calc R . . . .
C55 C -0.3695(2) -0.1770(2) -0.27776(15) 0.0530(8) Uani 1 1 d . . . . .
H55A H -0.395336 -0.142803 -0.307136 0.064 Uiso 1 1 calc R . . . .
H55B H -0.343901 -0.224726 -0.295672 0.064 Uiso 1 1 calc R . . . .
C61 C -0.4187(3) 0.0867(3) -0.08689(14) 0.0594(9) Uani 1 1 d . U . . .
H61 H -0.398991 0.139211 -0.093551 0.071 Uiso 1 1 calc R . . A .
C62 C -0.2163(2) -0.1042(2) -0.29318(13) 0.0458(7) Uani 1 1 d . . . . .
H62A H -0.188751 -0.150239 -0.312270 0.055 Uiso 1 1 calc R . . . .
H62B H -0.250294 -0.072547 -0.321082 0.055 Uiso 1 1 calc R . . . .
C63 C -0.5328(3) -0.2260(2) -0.2559(2) 0.0686(11) Uani 1 1 d . . . . .
C64 C -0.0206(3) -0.2885(2) -0.07107(15) 0.0589(9) Uani 1 1 d . . . . .
C66A C -0.5178(3) -0.0007(3) -0.04112(16) 0.0720(12) Uani 1 1 d . U . B 1
H66A H -0.568566 -0.009773 -0.016283 0.086 Uiso 1 1 calc R . . B 1
C69 C -0.0571(5) -0.3677(2) -0.0893(2) 0.0905(16) Uani 1 1 d . . . . .
H69A H -0.125333 -0.364346 -0.095814 0.136 Uiso 1 1 calc GR . . . .
H69B H -0.044554 -0.406638 -0.060467 0.136 Uiso 1 1 calc GR . . . .
H69C H -0.025247 -0.383408 -0.123406 0.136 Uiso 1 1 calc GR . . . .
C70A C -0.4885(3) 0.0731(3) -0.05000(17) 0.0726(11) Uani 1 1 d . U . B 1
H70A H -0.516465 0.115562 -0.030516 0.087 Uiso 1 1 calc R . . B 1
C73 C -0.4749(3) -0.0659(3) -0.06798(16) 0.0664(11) Uani 1 1 d . . . . .
H73 H -0.494837 -0.118130 -0.060530 0.080 Uiso 1 1 calc R . . B .
C74 C 0.0849(3) -0.2926(3) -0.06079(19) 0.0835(14) Uani 1 1 d . . . . .
H74A H 0.117016 -0.309137 -0.094629 0.125 Uiso 1 1 calc GR . . . .
H74B H 0.097720 -0.330558 -0.031372 0.125 Uiso 1 1 calc GR . . . .
H74C H 0.108024 -0.240652 -0.049723 0.125 Uiso 1 1 calc GR . . . .
O1 O -0.18143(13) -0.04557(12) -0.10175(8) 0.0367(4) Uani 1 1 d . . . . .
O6 O -0.39692(14) -0.02832(13) -0.23382(9) 0.0468(5) Uani 1 1 d . . . . .
O7 O -0.25072(17) -0.25714(14) -0.21035(11) 0.0560(6) Uani 1 1 d . . . . .
O8 O -0.27350(18) 0.11685(13) -0.15731(12) 0.0600(6) Uani 1 1 d . . . . .
O13 O -0.0667(2) -0.27487(15) -0.01883(10) 0.0631(7) Uani 1 1 d . . . . .
H13 H -0.070391 -0.226320 -0.013012 0.095 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
C12 C26 1.392(4) . ?
C12 C57 1.386(4) . ?
C14 C25 1.533(4) . ?
C14 C33 1.540(4) . ?
C14 O5 1.207(4) . ?
C16 C21 1.527(4) . ?
C16 C25 1.510(5) . ?
C16 O3 1.209(4) . ?
C18 C30 1.551(4) . ?
C18 C33 1.543(4) . ?
C19 C36 1.337(5) . ?
C19 C68 1.490(5) . ?
C19 C71 1.484(6) . ?
C21 C22 1.517(4) . ?
C21 C29 1.618(4) . ?
C21 C39 1.555(5) . ?
C22 C33 1.529(4) . ?
C22 O4 1.213(4) . ?
C25 C38 1.546(4) . ?
C25 C60 1.559(4) . ?
C26 C39 1.503(5) . ?
C26 C41 1.403(5) . ?
C29 C34 1.568(6) . ?
C29 C58 1.521(5) . ?
C29 C59 1.543(5) . ?
C30 C50 1.545(5) . ?
C30 C54 1.566(5) . ?
C33 C53 1.576(4) . ?
C34 C60 1.525(5) . ?
C34 C67 1.539(5) . ?
C36 C38 1.475(5) . ?
C37 C50 1.528(5) . ?
C39 O11 1.203(4) . ?
C40 C41 1.375(5) . ?
C40 C44 1.380(5) . ?
C44 C57 1.379(5) . ?
C50 C56 1.527(5) . ?
C50 O2 1.440(4) . ?
C53 C54 1.548(5) . ?
C53 C67 1.531(5) . ?
C54 C65 1.544(5) . ?
C54 C72 1.528(5) . ?
C1 C63 1.499(7) . ?
C2 C63 1.487(8) . ?
C9 C27 1.528(4) . ?
C9 C48 1.519(4) . ?
C9 O1 1.213(3) . ?
C10 C27 1.549(4) . ?
C10 C28 1.495(5) . ?
C10 O8 1.213(4) . ?
C15 C20 1.510(4) . ?
C15 C27 1.519(4) . ?
C15 O6 1.206(3) . ?
C17 C35 1.525(4) . ?
C20 C23 1.531(5) . ?
C20 C55 1.520(4) . ?
C20 C62 1.561(5) . ?
C23 C48 1.535(4) . ?
C23 O7 1.207(4) . ?
C24 C51 1.525(5) . ?
C27 C35 1.613(4) . ?
C28 C31 1.382(5) . ?
C28 C61 1.402(5) . ?
C31 C73 1.381(5) . ?
C32 C42 1.521(4) . ?
C32 C52 1.545(4) . ?
C35 C46 1.541(4) . ?
C35 C52 1.561(5) . ?
C42 C48 1.582(4) . ?
C42 C51 1.558(4) . ?
C43 C51 1.536(5) . ?
C45 C55 1.499(5) . ?
C45 C63 1.322(5) . ?
C47 C49 1.538(5) . ?
C47 C51 1.565(4) . ?
C47 C64 1.551(5) . ?
C48 C49 1.540(4) . ?
C52 C62 1.534(5) . ?
C61 C70A 1.353(6) . ?
C64 C69 1.510(6) . ?
C64 C74 1.515(7) . ?
C64 O13 1.444(5) . ?
C66A C70A 1.342(7) . ?
C66A C73 1.423(7) . ?

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
C57 C12 C26 120.8(3) . . ?
C25 C14 C33 120.0(3) . . ?
O5 C14 C25 119.4(3) . . ?
O5 C14 C33 120.5(3) . . ?
C25 C16 C21 115.4(3) . . ?
O3 C16 C21 121.7(3) . . ?
O3 C16 C25 123.0(3) . . ?
C33 C18 C30 108.3(2) . . ?
C36 C19 C68 119.4(3) . . ?
C36 C19 C71 126.0(4) . . ?
C71 C19 C68 114.4(3) . . ?
C16 C21 C29 105.2(2) . . ?
C16 C21 C39 110.2(2) . . ?
C22 C21 C16 111.2(2) . . ?
C22 C21 C29 109.0(2) . . ?
C22 C21 C39 107.5(2) . . ?
C39 C21 C29 113.7(3) . . ?
C21 C22 C33 119.8(3) . . ?
O4 C22 C21 119.1(3) . . ?
O4 C22 C33 120.9(3) . . ?
C14 C25 C38 110.1(3) . . ?
C14 C25 C60 107.6(3) . . ?
C16 C25 C14 108.3(2) . . ?
C16 C25 C38 113.0(3) . . ?
C16 C25 C60 107.8(3) . . ?
C38 C25 C60 109.9(2) . . ?
C12 C26 C39 125.6(3) . . ?
C12 C26 C41 118.1(3) . . ?
C41 C26 C39 116.3(3) . . ?
C34 C29 C21 110.2(3) . . ?
C58 C29 C21 111.8(3) . . ?
C58 C29 C34 110.2(3) . . ?
C58 C29 C59 109.0(3) . . ?
C59 C29 C21 108.4(3) . . ?
C59 C29 C34 107.0(3) . . ?
C18 C30 C54 106.0(2) . . ?
C50 C30 C18 112.0(3) . . ?
C50 C30 C54 120.7(3) . . ?
C14 C33 C18 110.8(2) . . ?
C14 C33 C53 115.1(2) . . ?
C18 C33 C53 102.2(2) . . ?
C22 C33 C14 112.3(2) . . ?
C22 C33 C18 113.0(2) . . ?
C22 C33 C53 103.1(2) . . ?
C60 C34 C29 113.1(3) . . ?
C60 C34 C67 111.5(3) . . ?
C67 C34 C29 118.7(3) . . ?
C19 C36 C38 127.3(4) . . ?
C36 C38 C25 115.4(3) . . ?
C26 C39 C21 120.1(3) . . ?
O11 C39 C21 120.6(3) . . ?
O11 C39 C26 119.3(3) . . ?
C41 C40 C44 120.2(3) . . ?
C40 C41 C26 120.8(3) . . ?
C57 C44 C40 120.0(3) . . ?
C37 C50 C30 109.3(3) . . ?
C56 C50 C30 112.8(3) . . ?
C56 C50 C37 109.2(3) . . ?
O2 C50 C30 111.4(2) . . ?
O2 C50 C37 108.9(3) . . ?
O2 C50 C56 105.1(3) . . ?
C54 C53 C33 106.1(3) . . ?
C67 C53 C33 117.5(3) . . ?
C67 C53 C54 117.8(3) . . ?
C53 C54 C30 99.6(3) . . ?
C65 C54 C30 112.8(3) . . ?
C65 C54 C53 106.9(3) . . ?
C72 C54 C30 114.6(3) . . ?
C72 C54 C53 114.0(3) . . ?
C72 C54 C65 108.5(3) . . ?
C44 C57 C12 120.1(3) . . ?
C34 C60 C25 114.7(3) . . ?
C53 C67 C34 119.0(3) . . ?
C48 C9 C27 119.5(2) . . ?
O1 C9 C27 118.9(2) . . ?
O1 C9 C48 121.4(2) . . ?
C28 C10 C27 118.7(3) . . ?
O8 C10 C27 121.4(3) . . ?
O8 C10 C28 119.9(3) . . ?
C20 C15 C27 115.0(2) . . ?
O6 C15 C20 123.0(3) . . ?
O6 C15 C27 121.4(3) . . ?
C15 C20 C23 112.2(2) . . ?
C15 C20 C55 111.6(3) . . ?
C15 C20 C62 102.4(3) . . ?
C23 C20 C62 108.6(2) . . ?
C55 C20 C23 111.5(3) . . ?
C55 C20 C62 110.1(3) . . ?
C20 C23 C48 120.7(3) . . ?
O7 C23 C20 118.9(3) . . ?
O7 C23 C48 120.3(3) . . ?
C9 C27 C10 105.8(2) . . ?
C9 C27 C35 110.2(2) . . ?
C10 C27 C35 115.3(2) . . ?
C15 C27 C9 112.3(2) . . ?
C15 C27 C10 109.1(2) . . ?
C15 C27 C35 104.2(2) . . ?
C31 C28 C10 125.3(3) . . ?
C31 C28 C61 118.8(3) . . ?
C61 C28 C10 115.9(3) . . ?
C73 C31 C28 120.3(4) . . ?
C42 C32 C52 117.8(2) . . ?
C17 C35 C27 111.5(3) . . ?
C17 C35 C46 107.7(3) . . ?
C17 C35 C52 110.6(2) . . ?
C46 C35 C27 109.2(2) . . ?
C46 C35 C52 107.6(3) . . ?
C52 C35 C27 110.1(2) . . ?
C32 C42 C48 117.1(2) . . ?
C32 C42 C51 118.5(2) . . ?
C51 C42 C48 105.8(2) . . ?
C63 C45 C55 125.9(4) . . ?
C49 C47 C51 103.9(2) . . ?
C49 C47 C64 113.0(3) . . ?
C64 C47 C51 122.8(3) . . ?
C9 C48 C23 112.0(2) . . ?
C9 C48 C42 101.7(2) . . ?
C9 C48 C49 113.0(2) . . ?
C23 C48 C42 114.4(2) . . ?
C23 C48 C49 111.9(2) . . ?
C49 C48 C42 103.2(2) . . ?
C47 C49 C48 107.4(2) . . ?
C24 C51 C42 112.9(2) . . ?
C24 C51 C43 109.2(3) . . ?
C24 C51 C47 115.1(3) . . ?
C42 C51 C47 98.4(2) . . ?
C43 C51 C42 107.2(3) . . ?
C43 C51 C47 113.5(3) . . ?
C32 C52 C35 118.7(2) . . ?
C62 C52 C32 111.1(3) . . ?
C62 C52 C35 112.5(2) . . ?
C45 C55 C20 114.6(3) . . ?
C70A C61 C28 121.6(4) . . ?
C52 C62 C20 114.2(2) . . ?
C2 C63 C1 116.5(4) . . ?
C45 C63 C1 121.8(5) . . ?
C45 C63 C2 121.7(5) . . ?
C69 C64 C47 115.3(3) . . ?
C69 C64 C74 110.2(4) . . ?
C74 C64 C47 111.8(3) . . ?
O13 C64 C47 106.9(3) . . ?
O13 C64 C69 104.2(4) . . ?
O13 C64 C74 107.9(3) . . ?
C70A C66A C73 121.6(4) . . ?
C66A C70A C61 119.5(4) . . ?
C31 C73 C66A 118.0(4) . . ?

_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_tianwenjing-a
_database_code_depnum_ccdc_archive 'CCDC 1551380'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-06-23 downloaded from the CCDC.
;
_audit_creation_date             2017-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H42 O5'
_chemical_formula_sum            'C33 H42 O5'
_chemical_formula_weight         518.66
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.8352(5)
_cell_length_b                   11.5100(7)
_cell_length_c                   49.946(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5654.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5300
_cell_measurement_temperature    160.00(14)
_cell_measurement_theta_max      62.5490
_cell_measurement_theta_min      3.5300
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            35128
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        62.626
_diffrn_reflns_theta_max         62.626
_diffrn_reflns_theta_min         3.540
_diffrn_ambient_temperature      160.00(14)
_diffrn_detector_area_resol_mean 16.0855
_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 -110.00  -85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.2104 -179.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega   83.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       34.2104  179.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   21.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       34.2104   57.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       34.2104   57.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500 -113.0000   -4.0000 30

#__ type_ start__ end____ width___ exp.time_
  6 omega   43.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -30.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   65.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -91.0000   28.1685 62

#__ type_ start__ end____ width___ exp.time_
  8 omega   19.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -45.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  9 omega   71.00   97.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -91.0000   -6.9035 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   19.00   75.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -45.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega   18.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -30.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   79.00  124.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  111.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
 13 omega   50.00   75.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -94.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   83.00  119.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500   30.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
 15 omega   82.00  112.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -61.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
 16 omega   80.00  149.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500   61.0000    0.0000 69

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -61.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   34.00   78.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  179.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
 19 omega   92.00  120.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  179.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 20 omega   75.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500    0.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega  138.00  163.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500   30.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   95.00  120.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  111.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   37.00   63.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -91.0000   -6.9035 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   31.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -30.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 25 omega   40.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500 -111.0000   30.0000 49

#__ type_ start__ end____ width___ exp.time_
 26 omega   51.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -61.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 27 omega   66.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -61.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
 28 omega   77.00  160.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500   45.0000  -90.0000 83

#__ type_ start__ end____ width___ exp.time_
 29 omega   67.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500   15.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 30 omega  138.00  163.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500   15.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 31 omega   29.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -91.0000   28.1685 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  106.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -93.0000  -78.1002 25
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0201846000
_diffrn_orient_matrix_UB_12      0.0986900000
_diffrn_orient_matrix_UB_13      0.0204579000
_diffrn_orient_matrix_UB_21      -0.0195070000
_diffrn_orient_matrix_UB_22      0.0872493000
_diffrn_orient_matrix_UB_23      -0.0230780000
_diffrn_orient_matrix_UB_31      -0.1540619000
_diffrn_orient_matrix_UB_32      -0.0239815000
_diffrn_orient_matrix_UB_33      0.0002496000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                7333
_reflns_number_total             9014
_reflns_odcompleteness_completeness 89.90
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 2627 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         9014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      0.999
_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)+(0.0311P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0932
_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:
 C7(H7), C20(H20), C7'(H7'), C20'(H20')
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C19(H19A,H19B), C24(H24A,H24B), C29(H29A,H29B), C6'(H6'A,H6'B),
 C19'(H19C,H19D), C24'(H24C,H24D), C29'(H29C,H29D)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C25(H25), C30(H30),
 C12'(H12'), C13'(H13'), C14'(H14'), C15'(H15'), C16'(H16'), C25'(H25'),
 C30'(H30')
2.d Tetrahedral OH refined with riding coordinates:
 O5'(H5')
2.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C17'(H17D,H17E,H17F), C18'(H18D,H18E,H18F), C22'(H22D,H22E,H22F),
 C23'(H23D,H23E,H23F), C27'(H27D,H27E,H27F), C28'(H28D,H28E,H28F), C32'(H32D,
 H32E,H32F), C33'(H33D,H33E,H33F)
2.f Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_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 -0.5473(3) -0.4387(3) 0.01219(5) 0.0576(8) Uani 1 1 d . . . . .
O2 O -0.3352(2) -0.6313(2) -0.02514(5) 0.0430(6) Uani 1 1 d . . . . .
O3 O -0.1853(2) -0.4162(2) -0.10036(5) 0.0438(6) Uani 1 1 d . . . . .
O4 O -0.5648(2) -0.3127(2) -0.04901(5) 0.0387(6) Uani 1 1 d . . . . .
O5 O -0.4106(2) -0.4721(2) -0.09994(4) 0.0402(6) Uani 1 1 d . . . . .
H5 H -0.409100 -0.435603 -0.114039 0.060 Uiso 1 1 calc GR . . . .
C1 C -0.4030(3) -0.4346(3) -0.02684(6) 0.0323(7) Uani 1 1 d . . . . .
C2 C -0.3335(3) -0.5427(3) -0.03823(6) 0.0333(8) Uani 1 1 d . . . . .
C3 C -0.2595(3) -0.5397(3) -0.06520(6) 0.0323(8) Uani 1 1 d . . . . .
C4 C -0.3013(3) -0.4366(3) -0.08367(6) 0.0336(8) Uani 1 1 d . . . . .
C5 C -0.3419(3) -0.3208(3) -0.06906(7) 0.0347(8) Uani 1 1 d . . . . .
C6 C -0.2222(3) -0.2678(3) -0.05325(8) 0.0436(9) Uani 1 1 d . . . . .
H6A H -0.147040 -0.256077 -0.065523 0.052 Uiso 1 1 calc R . . . .
H6B H -0.249811 -0.191863 -0.046786 0.052 Uiso 1 1 calc R . . . .
C7 C -0.1704(3) -0.3389(3) -0.02928(8) 0.0414(9) Uani 1 1 d . . . . .
H7 H -0.113141 -0.284660 -0.019189 0.050 Uiso 1 1 calc R . . . .
C8 C -0.2897(3) -0.3682(4) -0.00993(7) 0.0411(9) Uani 1 1 d . . . . .
C9 C -0.4501(3) -0.3521(3) -0.04886(6) 0.0312(7) Uani 1 1 d . . . . .
C10 C -0.5294(3) -0.4736(3) -0.01060(7) 0.0408(9) Uani 1 1 d . . . . .
C11 C -0.6321(3) -0.5519(3) -0.02351(8) 0.0428(9) Uani 1 1 d . . . . .
C12 C -0.7315(4) -0.6006(4) -0.00729(10) 0.0663(14) Uani 1 1 d . . . . .
H12 H -0.734928 -0.582030 0.010812 0.080 Uiso 1 1 calc R . . . .
C13 C -0.8259(5) -0.6773(5) -0.01810(15) 0.086(2) Uani 1 1 d . . . . .
H13 H -0.892032 -0.710238 -0.007167 0.103 Uiso 1 1 calc R . . . .
C14 C -0.8219(5) -0.7044(4) -0.04465(15) 0.0821(18) Uani 1 1 d . . . . .
H14 H -0.885407 -0.755956 -0.051676 0.098 Uiso 1 1 calc R . . . .
C15 C -0.7255(4) -0.6566(4) -0.06110(11) 0.0639(13) Uani 1 1 d . . . . .
H15 H -0.723596 -0.675421 -0.079204 0.077 Uiso 1 1 calc R . . . .
C16 C -0.6307(4) -0.5800(3) -0.05056(8) 0.0459(9) Uani 1 1 d . . . . .
H16 H -0.565483 -0.547049 -0.061715 0.055 Uiso 1 1 calc R . . . .
C17 C -0.2403(4) -0.4411(4) 0.01399(7) 0.0551(11) Uani 1 1 d . . . . .
H17A H -0.311966 -0.447493 0.026948 0.083 Uiso 1 1 calc GR . . . .
H17B H -0.162996 -0.403975 0.022043 0.083 Uiso 1 1 calc GR . . . .
H17C H -0.214988 -0.517171 0.007905 0.083 Uiso 1 1 calc GR . . . .
C18 C -0.3462(4) -0.2539(4) 0.00142(9) 0.0554(11) Uani 1 1 d . . . . .
H18A H -0.395160 -0.213356 -0.012338 0.083 Uiso 1 1 calc GR . . . .
H18B H -0.272409 -0.206388 0.007620 0.083 Uiso 1 1 calc GR . . . .
H18C H -0.406341 -0.270491 0.016069 0.083 Uiso 1 1 calc GR . . . .
C19 C -0.0742(3) -0.4400(3) -0.03675(7) 0.0402(8) Uani 1 1 d . . . . .
H19A H 0.015853 -0.407456 -0.039267 0.048 Uiso 1 1 calc R . . . .
H19B H -0.069174 -0.491366 -0.021379 0.048 Uiso 1 1 calc R . . . .
C20 C -0.1058(3) -0.5153(3) -0.06132(7) 0.0359(8) Uani 1 1 d . . . . .
H20 H -0.060594 -0.590307 -0.058712 0.043 Uiso 1 1 calc R . . . .
C21 C -0.0604(3) -0.4675(4) -0.08901(7) 0.0436(9) Uani 1 1 d . . . . .
C22 C 0.0517(4) -0.3767(4) -0.08874(9) 0.0596(12) Uani 1 1 d . . . . .
H22A H 0.067945 -0.349944 -0.106668 0.089 Uiso 1 1 calc GR . . . .
H22B H 0.133430 -0.410302 -0.081659 0.089 Uiso 1 1 calc GR . . . .
H22C H 0.024468 -0.312361 -0.077739 0.089 Uiso 1 1 calc GR . . . .
C23 C -0.0141(4) -0.5653(4) -0.10778(7) 0.0527(11) Uani 1 1 d . . . . .
H23A H -0.085537 -0.621564 -0.109546 0.079 Uiso 1 1 calc GR . . . .
H23B H 0.065368 -0.602021 -0.100498 0.079 Uiso 1 1 calc GR . . . .
H23C H 0.006991 -0.533415 -0.125056 0.079 Uiso 1 1 calc GR . . . .
C24 C -0.2898(4) -0.6581(3) -0.07917(7) 0.0397(8) Uani 1 1 d . . . . .
H24A H -0.383910 -0.678440 -0.075787 0.048 Uiso 1 1 calc R . . . .
H24B H -0.279630 -0.647778 -0.098341 0.048 Uiso 1 1 calc R . . . .
C25 C -0.2020(4) -0.7581(3) -0.07066(7) 0.0390(8) Uani 1 1 d . . . . .
H25 H -0.176613 -0.760613 -0.052733 0.047 Uiso 1 1 calc R . . . .
C26 C -0.1569(4) -0.8438(3) -0.08625(8) 0.0452(9) Uani 1 1 d . . . . .
C27 C -0.1909(5) -0.8549(4) -0.11554(8) 0.0596(11) Uani 1 1 d . . . . .
H27A H -0.251131 -0.919526 -0.118124 0.089 Uiso 1 1 calc GR . . . .
H27B H -0.108921 -0.867207 -0.125580 0.089 Uiso 1 1 calc GR . . . .
H27C H -0.234313 -0.784924 -0.121590 0.089 Uiso 1 1 calc GR . . . .
C28 C -0.0674(4) -0.9392(3) -0.07564(8) 0.0502(10) Uani 1 1 d . . . . .
H28A H 0.019696 -0.935763 -0.084292 0.075 Uiso 1 1 calc GR . . . .
H28B H -0.108902 -1.013100 -0.079166 0.075 Uiso 1 1 calc GR . . . .
H28C H -0.055755 -0.929629 -0.056679 0.075 Uiso 1 1 calc GR . . . .
C29 C -0.3976(4) -0.2344(3) -0.09009(8) 0.0443(9) Uani 1 1 d . . . . .
H29A H -0.334025 -0.232115 -0.104936 0.053 Uiso 1 1 calc R . . . .
H29B H -0.482557 -0.265177 -0.096919 0.053 Uiso 1 1 calc R . . . .
C30 C -0.4223(4) -0.1122(4) -0.08114(9) 0.0532(11) Uani 1 1 d . . . . .
H30 H -0.347116 -0.072431 -0.074564 0.064 Uiso 1 1 calc R . . . .
C31 C -0.5386(4) -0.0537(4) -0.08143(8) 0.0499(10) Uani 1 1 d . . . . .
C32 C -0.6720(4) -0.1026(4) -0.09004(8) 0.0569(11) Uani 1 1 d . . . . .
H32A H -0.697248 -0.069670 -0.106995 0.085 Uiso 1 1 calc GR . . . .
H32B H -0.740092 -0.084031 -0.076944 0.085 Uiso 1 1 calc GR . . . .
H32C H -0.664656 -0.185394 -0.091738 0.085 Uiso 1 1 calc GR . . . .
C33 C -0.5433(5) 0.0718(4) -0.07273(11) 0.0730(14) Uani 1 1 d . . . . .
H33A H -0.455395 0.094819 -0.066263 0.110 Uiso 1 1 calc GR . . . .
H33B H -0.609224 0.080775 -0.058706 0.110 Uiso 1 1 calc GR . . . .
H33C H -0.568220 0.119700 -0.087680 0.110 Uiso 1 1 calc GR . . . .
O1' O -0.1999(3) -0.6338(3) -0.26851(5) 0.0641(8) Uani 1 1 d . . . . .
O2' O -0.4924(2) -0.6357(2) -0.22835(5) 0.0388(6) Uani 1 1 d . . . . .
O3' O -0.4049(2) -0.3887(2) -0.15455(4) 0.0353(5) Uani 1 1 d . . . . .
O4' O -0.0575(2) -0.5324(2) -0.21068(5) 0.0397(6) Uani 1 1 d . . . . .
O5' O -0.2853(2) -0.5619(2) -0.15582(4) 0.0341(5) Uani 1 1 d . . . . .
H5' H -0.325069 -0.564465 -0.141410 0.051 Uiso 1 1 calc R . . . .
C1' C -0.2822(3) -0.5370(3) -0.22901(6) 0.0311(7) Uani 1 1 d . . . . .
C2' C -0.4177(3) -0.5715(3) -0.21609(6) 0.0325(8) Uani 1 1 d . . . . .
C3' C -0.4599(3) -0.5242(3) -0.18878(6) 0.0319(7) Uani 1 1 d . . . . .
C4' C -0.3415(3) -0.4728(3) -0.17172(6) 0.0303(7) Uani 1 1 d . . . . .
C5' C -0.2239(3) -0.4145(3) -0.18758(6) 0.0304(7) Uani 1 1 d . . . . .
C6' C -0.2683(4) -0.3055(3) -0.20347(7) 0.0358(8) Uani 1 1 d . . . . .
H6'A H -0.309784 -0.251017 -0.191117 0.043 Uiso 1 1 calc R . . . .
H6'B H -0.187665 -0.268676 -0.210769 0.043 Uiso 1 1 calc R . . . .
C7' C -0.3685(3) -0.3283(3) -0.22654(7) 0.0350(8) Uani 1 1 d . . . . .
H7' H -0.368292 -0.256257 -0.237008 0.042 Uiso 1 1 calc R . . . .
C8' C -0.3131(3) -0.4222(3) -0.24604(6) 0.0356(8) Uani 1 1 d . . . . .
C9' C -0.1747(3) -0.5007(3) -0.20850(7) 0.0314(8) Uani 1 1 d . . . . .
C10' C -0.2282(4) -0.6425(3) -0.24503(7) 0.0388(8) Uani 1 1 d . . . . .
C11' C -0.2126(3) -0.7579(3) -0.23133(7) 0.0358(8) Uani 1 1 d . . . . .
C12' C -0.1810(3) -0.8531(3) -0.24739(8) 0.0416(9) Uani 1 1 d . . . . .
H12' H -0.166954 -0.842686 -0.265648 0.050 Uiso 1 1 calc R . . . .
C13' C -0.1704(4) -0.9635(4) -0.23631(9) 0.0503(10) Uani 1 1 d . . . . .
H13' H -0.149757 -1.026676 -0.247170 0.060 Uiso 1 1 calc R . . . .
C14' C -0.1904(4) -0.9794(3) -0.20928(9) 0.0503(10) Uani 1 1 d . . . . .
H14' H -0.184260 -1.053395 -0.201912 0.060 Uiso 1 1 calc R . . . .
C15' C -0.2196(4) -0.8850(3) -0.19308(8) 0.0441(9) Uani 1 1 d . . . . .
H15' H -0.232256 -0.895688 -0.174790 0.053 Uiso 1 1 calc R . . . .
C16' C -0.2301(3) -0.7750(3) -0.20402(7) 0.0378(8) Uani 1 1 d . . . . .
H16' H -0.249114 -0.711918 -0.192994 0.045 Uiso 1 1 calc R . . . .
C17' C -0.4136(4) -0.4462(4) -0.26917(7) 0.0446(9) Uani 1 1 d . . . . .
H17D H -0.368997 -0.491125 -0.282777 0.067 Uiso 1 1 calc GR . . . .
H17E H -0.443699 -0.373787 -0.276646 0.067 Uiso 1 1 calc GR . . . .
H17F H -0.490459 -0.488527 -0.262461 0.067 Uiso 1 1 calc GR . . . .
C18' C -0.1818(4) -0.3763(4) -0.25907(8) 0.0468(9) Uani 1 1 d . . . . .
H18D H -0.114806 -0.362407 -0.245458 0.070 Uiso 1 1 calc GR . . . .
H18E H -0.200826 -0.305128 -0.268349 0.070 Uiso 1 1 calc GR . . . .
H18F H -0.147814 -0.432833 -0.271526 0.070 Uiso 1 1 calc GR . . . .
C19' C -0.5173(3) -0.3432(3) -0.21744(7) 0.0397(9) Uani 1 1 d . . . . .
H19C H -0.554637 -0.266039 -0.214799 0.048 Uiso 1 1 calc R . . . .
H19D H -0.566765 -0.377913 -0.232210 0.048 Uiso 1 1 calc R . . . .
C20' C -0.5504(3) -0.4147(3) -0.19216(7) 0.0372(8) Uani 1 1 d . . . . .
H20' H -0.644554 -0.441523 -0.193896 0.045 Uiso 1 1 calc R . . . .
C21' C -0.5387(4) -0.3519(3) -0.16472(7) 0.0414(9) Uani 1 1 d . . . . .
C22' C -0.6487(4) -0.3935(4) -0.14513(8) 0.0520(10) Uani 1 1 d . . . . .
H22D H -0.648782 -0.476872 -0.144497 0.078 Uiso 1 1 calc GR . . . .
H22E H -0.735978 -0.366453 -0.151043 0.078 Uiso 1 1 calc GR . . . .
H22F H -0.630040 -0.363205 -0.127603 0.078 Uiso 1 1 calc GR . . . .
C23' C -0.5426(4) -0.2200(4) -0.16519(8) 0.0544(11) Uani 1 1 d . . . . .
H23D H -0.525958 -0.190676 -0.147497 0.082 Uiso 1 1 calc GR . . . .
H23E H -0.630423 -0.194556 -0.171187 0.082 Uiso 1 1 calc GR . . . .
H23F H -0.473991 -0.191519 -0.177169 0.082 Uiso 1 1 calc GR . . . .
C24' C -0.5277(3) -0.6260(3) -0.17335(7) 0.0388(8) Uani 1 1 d . . . . .
H24C H -0.474399 -0.695589 -0.176475 0.047 Uiso 1 1 calc R . . . .
H24D H -0.522807 -0.608931 -0.154357 0.047 Uiso 1 1 calc R . . . .
C25' C -0.6747(4) -0.6526(3) -0.18028(7) 0.0401(8) Uani 1 1 d . . . . .
H25' H -0.708988 -0.621176 -0.196044 0.048 Uiso 1 1 calc R . . . .
C26' C -0.7568(4) -0.7163(3) -0.16585(7) 0.0407(9) Uani 1 1 d . . . . .
C27' C -0.7160(5) -0.7728(5) -0.14003(10) 0.0763(15) Uani 1 1 d . . . . .
H27D H -0.685514 -0.850545 -0.143485 0.114 Uiso 1 1 calc GR . . . .
H27E H -0.792693 -0.774875 -0.128134 0.114 Uiso 1 1 calc GR . . . .
H27F H -0.643834 -0.729037 -0.131921 0.114 Uiso 1 1 calc GR . . . .
C28' C -0.9016(4) -0.7392(4) -0.17423(8) 0.0455(9) Uani 1 1 d . . . . .
H28D H -0.919964 -0.699721 -0.190777 0.068 Uiso 1 1 calc GR . . . .
H28E H -0.962437 -0.711286 -0.160642 0.068 Uiso 1 1 calc GR . . . .
H28F H -0.914746 -0.821203 -0.176622 0.068 Uiso 1 1 calc GR . . . .
C29' C -0.1084(3) -0.3843(3) -0.16749(7) 0.0362(8) Uani 1 1 d . . . . .
H29C H -0.150041 -0.366802 -0.150353 0.043 Uiso 1 1 calc R . . . .
H29D H -0.053117 -0.453247 -0.165058 0.043 Uiso 1 1 calc R . . . .
C30' C -0.0155(3) -0.2856(3) -0.17453(7) 0.0349(8) Uani 1 1 d . . . . .
H30' H 0.040263 -0.295816 -0.189389 0.042 Uiso 1 1 calc R . . . .
C31' C -0.0050(3) -0.1857(3) -0.16169(7) 0.0377(8) Uani 1 1 d . . . . .
C32' C -0.0933(5) -0.1527(4) -0.13845(10) 0.0707(14) Uani 1 1 d . . . . .
H32D H -0.153631 -0.091199 -0.143696 0.106 Uiso 1 1 calc GR . . . .
H32E H -0.037305 -0.126866 -0.123875 0.106 Uiso 1 1 calc GR . . . .
H32F H -0.145572 -0.218872 -0.132880 0.106 Uiso 1 1 calc GR . . . .
C33' C 0.0949(4) -0.0931(4) -0.16949(8) 0.0510(10) Uani 1 1 d . . . . .
H33D H 0.155604 -0.078537 -0.154812 0.077 Uiso 1 1 calc GR . . . .
H33E H 0.046867 -0.023043 -0.173869 0.077 Uiso 1 1 calc GR . . . .
H33F H 0.146157 -0.118541 -0.184758 0.077 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 C10 1.220(4) . ?
O2 C2 1.212(4) . ?
O3 C4 1.432(4) . ?
O3 C21 1.476(4) . ?
O4 C9 1.216(4) . ?
O5 C4 1.408(4) . ?
C1 C2 1.529(5) . ?
C1 C8 1.593(5) . ?
C1 C9 1.526(5) . ?
C1 C10 1.550(5) . ?
C2 C3 1.531(5) . ?
C3 C4 1.558(5) . ?
C3 C20 1.550(5) . ?
C3 C24 1.560(5) . ?
C4 C5 1.571(5) . ?
C5 C6 1.543(5) . ?
C5 C9 1.510(5) . ?
C5 C29 1.547(5) . ?
C6 C7 1.537(6) . ?
C7 C8 1.557(5) . ?
C7 C19 1.546(5) . ?
C8 C17 1.538(6) . ?
C8 C18 1.537(6) . ?
C10 C11 1.500(5) . ?
C11 C12 1.388(6) . ?
C11 C16 1.389(6) . ?
C12 C13 1.390(8) . ?
C13 C14 1.363(9) . ?
C14 C15 1.370(8) . ?
C15 C16 1.388(6) . ?
C19 C20 1.534(5) . ?
C20 C21 1.554(5) . ?
C21 C22 1.520(6) . ?
C21 C23 1.534(6) . ?
C24 C25 1.500(5) . ?
C25 C26 1.332(5) . ?
C26 C27 1.506(5) . ?
C26 C28 1.504(5) . ?
C29 C30 1.495(6) . ?
C30 C31 1.327(5) . ?
C31 C32 1.491(6) . ?
C31 C33 1.510(6) . ?
O1' C10' 1.209(4) . ?
O2' C2' 1.208(4) . ?
O3' C4' 1.436(4) . ?
O3' C21' 1.473(4) . ?
O4' C9' 1.214(4) . ?
O5' C4' 1.410(4) . ?
C1' C2' 1.533(5) . ?
C1' C8' 1.600(5) . ?
C1' C9' 1.530(5) . ?
C1' C10' 1.548(5) . ?
C2' C3' 1.526(5) . ?
C3' C4' 1.559(5) . ?
C3' C20' 1.552(5) . ?
C3' C24' 1.553(5) . ?
C4' C5' 1.555(5) . ?
C5' C6' 1.547(5) . ?
C5' C9' 1.520(5) . ?
C5' C29' 1.555(4) . ?
C6' C7' 1.539(5) . ?
C7' C8' 1.554(5) . ?
C7' C19' 1.542(5) . ?
C8' C17' 1.545(5) . ?
C8' C18' 1.540(5) . ?
C10' C11' 1.502(5) . ?
C11' C12' 1.393(5) . ?
C11' C16' 1.389(5) . ?
C12' C13' 1.390(6) . ?
C13' C14' 1.376(6) . ?
C14' C15' 1.384(6) . ?
C15' C16' 1.384(5) . ?
C19' C20' 1.542(5) . ?
C20' C21' 1.553(5) . ?
C21' C22' 1.535(5) . ?
C21' C23' 1.519(6) . ?
C24' C25' 1.517(5) . ?
C25' C26' 1.307(5) . ?
C26' C27' 1.499(6) . ?
C26' C28' 1.508(5) . ?
C29' C30' 1.499(5) . ?
C30' C31' 1.321(5) . ?
C31' C32' 1.499(6) . ?
C31' C33' 1.501(5) . ?

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
C4 O3 C21 111.9(2) . . ?
C2 C1 C8 106.0(3) . . ?
C2 C1 C10 108.5(3) . . ?
C9 C1 C2 112.0(3) . . ?
C9 C1 C8 107.2(3) . . ?
C9 C1 C10 108.3(3) . . ?
C10 C1 C8 115.0(3) . . ?
O2 C2 C1 118.6(3) . . ?
O2 C2 C3 120.0(3) . . ?
C1 C2 C3 121.4(3) . . ?
C2 C3 C4 114.4(3) . . ?
C2 C3 C20 111.0(3) . . ?
C2 C3 C24 106.4(3) . . ?
C4 C3 C24 110.5(3) . . ?
C20 C3 C4 101.1(3) . . ?
C20 C3 C24 113.6(3) . . ?
O3 C4 C3 105.0(2) . . ?
O3 C4 C5 109.5(3) . . ?
O5 C4 O3 108.7(2) . . ?
O5 C4 C3 108.8(3) . . ?
O5 C4 C5 108.6(2) . . ?
C3 C4 C5 116.0(3) . . ?
C6 C5 C4 112.3(3) . . ?
C6 C5 C29 111.3(3) . . ?
C9 C5 C4 106.7(3) . . ?
C9 C5 C6 106.8(3) . . ?
C9 C5 C29 111.0(3) . . ?
C29 C5 C4 108.7(3) . . ?
C7 C6 C5 116.2(3) . . ?
C6 C7 C8 110.4(3) . . ?
C6 C7 C19 114.6(3) . . ?
C19 C7 C8 116.6(3) . . ?
C7 C8 C1 107.6(3) . . ?
C17 C8 C1 111.8(3) . . ?
C17 C8 C7 111.2(3) . . ?
C18 C8 C1 110.7(3) . . ?
C18 C8 C7 108.4(3) . . ?
C18 C8 C17 107.1(3) . . ?
O4 C9 C1 121.2(3) . . ?
O4 C9 C5 124.1(3) . . ?
C5 C9 C1 114.6(3) . . ?
O1 C10 C1 120.6(3) . . ?
O1 C10 C11 120.1(3) . . ?
C11 C10 C1 119.3(3) . . ?
C12 C11 C10 117.8(4) . . ?
C12 C11 C16 118.7(4) . . ?
C16 C11 C10 123.4(3) . . ?
C11 C12 C13 120.0(5) . . ?
C14 C13 C12 120.3(5) . . ?
C13 C14 C15 120.8(5) . . ?
C14 C15 C16 119.5(5) . . ?
C15 C16 C11 120.7(4) . . ?
C20 C19 C7 119.6(3) . . ?
C3 C20 C21 103.5(3) . . ?
C19 C20 C3 113.6(3) . . ?
C19 C20 C21 117.0(3) . . ?
O3 C21 C20 104.1(2) . . ?
O3 C21 C22 109.4(3) . . ?
O3 C21 C23 107.8(3) . . ?
C22 C21 C20 116.4(3) . . ?
C22 C21 C23 107.1(3) . . ?
C23 C21 C20 111.7(3) . . ?
C25 C24 C3 115.7(3) . . ?
C26 C25 C24 126.4(3) . . ?
C25 C26 C27 123.8(3) . . ?
C25 C26 C28 122.0(3) . . ?
C28 C26 C27 114.2(3) . . ?
C30 C29 C5 117.3(3) . . ?
C31 C30 C29 127.9(4) . . ?
C30 C31 C32 124.8(4) . . ?
C30 C31 C33 120.6(4) . . ?
C32 C31 C33 114.6(4) . . ?
C4' O3' C21' 112.1(2) . . ?
C2' C1' C8' 105.8(3) . . ?
C2' C1' C10' 108.2(3) . . ?
C9' C1' C2' 112.9(3) . . ?
C9' C1' C8' 105.2(3) . . ?
C9' C1' C10' 108.9(3) . . ?
C10' C1' C8' 116.0(3) . . ?
O2' C2' C1' 118.3(3) . . ?
O2' C2' C3' 120.4(3) . . ?
C3' C2' C1' 121.3(3) . . ?
C2' C3' C4' 114.9(3) . . ?
C2' C3' C20' 110.4(3) . . ?
C2' C3' C24' 106.9(3) . . ?
C20' C3' C4' 100.3(3) . . ?
C20' C3' C24' 114.9(3) . . ?
C24' C3' C4' 109.6(3) . . ?
O3' C4' C3' 105.0(2) . . ?
O3' C4' C5' 109.6(3) . . ?
O5' C4' O3' 108.9(2) . . ?
O5' C4' C3' 109.0(3) . . ?
O5' C4' C5' 108.0(2) . . ?
C5' C4' C3' 116.2(3) . . ?
C4' C5' C29' 108.1(3) . . ?
C6' C5' C4' 113.7(3) . . ?
C6' C5' C29' 110.8(3) . . ?
C9' C5' C4' 107.7(3) . . ?
C9' C5' C6' 105.5(3) . . ?
C9' C5' C29' 110.9(3) . . ?
C7' C6' C5' 115.3(3) . . ?
C6' C7' C8' 111.3(3) . . ?
C6' C7' C19' 114.0(3) . . ?
C19' C7' C8' 116.1(3) . . ?
C7' C8' C1' 107.9(3) . . ?
C17' C8' C1' 111.8(3) . . ?
C17' C8' C7' 111.6(3) . . ?
C18' C8' C1' 110.4(3) . . ?
C18' C8' C7' 108.7(3) . . ?
C18' C8' C17' 106.4(3) . . ?
O4' C9' C1' 121.0(3) . . ?
O4' C9' C5' 124.0(3) . . ?
C5' C9' C1' 114.8(3) . . ?
O1' C10' C1' 121.0(3) . . ?
O1' C10' C11' 119.4(3) . . ?
C11' C10' C1' 119.5(3) . . ?
C12' C11' C10' 117.1(3) . . ?
C16' C11' C10' 124.1(3) . . ?
C16' C11' C12' 118.8(3) . . ?
C13' C12' C11' 120.4(4) . . ?
C14' C13' C12' 120.1(4) . . ?
C13' C14' C15' 119.9(4) . . ?
C16' C15' C14' 120.2(4) . . ?
C15' C16' C11' 120.6(3) . . ?
C20' C19' C7' 120.1(3) . . ?
C3' C20' C21' 103.8(3) . . ?
C19' C20' C3' 113.6(3) . . ?
C19' C20' C21' 117.3(3) . . ?
O3' C21' C20' 103.7(3) . . ?
O3' C21' C22' 108.7(3) . . ?
O3' C21' C23' 108.4(3) . . ?
C22' C21' C20' 111.4(3) . . ?
C23' C21' C20' 116.7(3) . . ?
C23' C21' C22' 107.7(3) . . ?
C25' C24' C3' 116.6(3) . . ?
C26' C25' C24' 125.2(3) . . ?
C25' C26' C27' 123.5(3) . . ?
C25' C26' C28' 121.9(3) . . ?
C27' C26' C28' 114.6(3) . . ?
C30' C29' C5' 117.6(3) . . ?
C31' C30' C29' 126.4(3) . . ?
C30' C31' C32' 123.5(4) . . ?
C30' C31' C33' 122.9(3) . . ?
C32' C31' C33' 113.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
