# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_sunhy_1128
_database_code_depnum_ccdc_archive 'CCDC 1539467'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_audit_creation_date             2016-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H22 O5'
_chemical_formula_sum            'C18 H22 O5'
_chemical_formula_weight         318.36
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, -y, z'
7 '-x+1/2, -y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'

_cell_length_a                   9.6871(7)
_cell_length_b                   14.0290(7)
_cell_length_c                   23.8866(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.258(6)
_cell_angle_gamma                90.00
_cell_volume                     3246.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2028
_cell_measurement_temperature    289.9(3)
_cell_measurement_theta_max      23.8180
_cell_measurement_theta_min      3.6780
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89085
_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_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9570
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.37
_diffrn_ambient_temperature      289.9(3)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9890
_diffrn_measured_fraction_theta_max 0.8995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -17.00    9.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega -102.00  -76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  178.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   -7.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   77.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega    3.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -38.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
  6 omega  -38.00  -13.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -19.0000  -60.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0331831000
_diffrn_orient_matrix_UB_12      0.0093452000
_diffrn_orient_matrix_UB_13      -0.0258315000
_diffrn_orient_matrix_UB_21      -0.0621758000
_diffrn_orient_matrix_UB_22      0.0197210000
_diffrn_orient_matrix_UB_23      -0.0107542000
_diffrn_orient_matrix_UB_31      0.0199563000
_diffrn_orient_matrix_UB_32      0.0455990000
_diffrn_orient_matrix_UB_33      0.0099249000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2193
_reflns_number_total             3178
_reflns_odcompleteness_completeness 98.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0528P)²+1.8760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4A)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.19315(16) 0.37391(10) 0.30807(7) 0.0465(4) Uani 1 d . . .
O2 O 0.09216(18) 0.70479(11) 0.32229(9) 0.0643(6) Uani 1 d . . .
O3 O 0.0758(3) 0.17086(14) 0.50427(8) 0.0810(7) Uani 1 d . . .
O4 O 0.15182(19) 0.11610(12) 0.36873(8) 0.0590(5) Uani 1 d . . .
H4 H 0.2175 0.0872 0.3823 0.088 Uiso 1 calc . . GR
O5 O -0.1055(2) -0.00274(13) 0.37908(9) 0.0730(6) Uani 1 d . . .
C1 C 0.1235(2) 0.44889(15) 0.33185(9) 0.0362(5) Uani 1 d . . .
C2 C 0.1419(2) 0.54305(15) 0.31623(10) 0.0430(6) Uani 1 d . . .
H2 H 0.2037 0.5582 0.2879 0.052 Uiso 1 calc . . R
C3 C 0.0684(2) 0.61520(15) 0.34272(11) 0.0457(6) Uani 1 d . . .
C4 C -0.0204(2) 0.59467(16) 0.38598(11) 0.0486(6) Uani 1 d . . .
H4A H -0.0663 0.6431 0.4049 0.058 Uiso 1 calc . . R
C5 C -0.0397(2) 0.49992(16) 0.40071(10) 0.0417(5) Uani 1 d . . .
C6 C 0.0304(2) 0.42638(15) 0.37456(9) 0.0363(5) Uani 1 d . . .
C7 C -0.0077(2) 0.32971(15) 0.39771(10) 0.0385(5) Uani 1 d . . .
C8 C -0.1325(3) 0.35465(18) 0.43670(12) 0.0549(7) Uani 1 d . . .
H8A H -0.2182 0.3331 0.4198 0.066 Uiso 1 calc . . R
H8B H -0.1216 0.3233 0.4727 0.066 Uiso 1 calc . . R
C9 C -0.1354(2) 0.46209(18) 0.44443(11) 0.0512(6) Uani 1 d . . .
H9A H -0.2281 0.4867 0.4390 0.061 Uiso 1 calc . . R
H9B H -0.1037 0.4795 0.4816 0.061 Uiso 1 calc . . R
C10 C -0.0521(2) 0.25813(15) 0.35203(10) 0.0438(6) Uani 1 d . . .
H10A H -0.1337 0.2816 0.3328 0.053 Uiso 1 calc . . R
H10B H 0.0211 0.2512 0.3247 0.053 Uiso 1 calc . . R
C11 C -0.0828(2) 0.16238(16) 0.37857(10) 0.0458(6) Uani 1 d . . .
H11 H -0.1544 0.1727 0.4068 0.055 Uiso 1 calc . . R
C12 C 0.0428(3) 0.12046(16) 0.40853(10) 0.0461(6) Uani 1 d . . .
C13 C 0.0811(2) 0.19022(17) 0.45490(11) 0.0471(6) Uani 1 d . . .
C14 C 0.1136(2) 0.28786(16) 0.43304(10) 0.0425(6) Uani 1 d . . .
H14A H 0.1958 0.2847 0.4100 0.051 Uiso 1 calc . . R
H14B H 0.1329 0.3300 0.4643 0.051 Uiso 1 calc . . R
C15 C -0.1271(3) 0.07864(17) 0.34341(12) 0.0611(8) Uani 1 d . . .
H15A H -0.2235 0.0841 0.3327 0.073 Uiso 1 calc . . R
H15B H -0.0715 0.0740 0.3098 0.073 Uiso 1 calc . . R
C16 C -0.0108(3) 0.02213(18) 0.42358(13) 0.0664(8) Uani 1 d . . .
H16A H 0.0644 -0.0234 0.4257 0.080 Uiso 1 calc . . R
H16B H -0.0578 0.0235 0.4593 0.080 Uiso 1 calc . . R
C17 C 0.2746(3) 0.39283(19) 0.25986(11) 0.0540(7) Uani 1 d . . .
H17A H 0.2170 0.4184 0.2307 0.081 Uiso 1 calc . . GR
H17B H 0.3164 0.3347 0.2472 0.081 Uiso 1 calc . . GR
H17C H 0.3454 0.4381 0.2692 0.081 Uiso 1 calc . . GR
C18 C 0.0115(3) 0.78073(18) 0.34416(16) 0.0855(11) Uani 1 d . . .
H18A H 0.0324 0.8384 0.3243 0.128 Uiso 1 calc . . GR
H18B H 0.0325 0.7890 0.3832 0.128 Uiso 1 calc . . GR
H18C H -0.0847 0.7660 0.3397 0.128 Uiso 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 1.374(2) . ?
O1 C17 1.424(3) . ?
O2 C3 1.368(3) . ?
O2 C18 1.422(3) . ?
O3 C13 1.212(3) . ?
O4 H4 0.8200 . ?
O4 C12 1.425(3) . ?
O5 C15 1.439(3) . ?
O5 C16 1.444(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.401(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(3) . ?
C3 C4 1.378(3) . ?
C4 H4A 0.9300 . ?
C4 C5 1.388(3) . ?
C5 C6 1.385(3) . ?
C5 C9 1.497(3) . ?
C6 C7 1.511(3) . ?
C7 C8 1.569(3) . ?
C7 C10 1.543(3) . ?
C7 C14 1.558(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.519(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.515(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.527(3) . ?
C11 C15 1.505(3) . ?
C12 C13 1.523(3) . ?
C12 C16 1.518(3) . ?
C13 C14 1.500(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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 C17 117.81(17) . . ?
C3 O2 C18 117.6(2) . . ?
C12 O4 H4 109.5 . . ?
C15 O5 C16 109.54(18) . . ?
O1 C1 C2 123.72(19) . . ?
O1 C1 C6 116.58(18) . . ?
C2 C1 C6 119.7(2) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
O2 C3 C2 114.7(2) . . ?
O2 C3 C4 124.5(2) . . ?
C4 C3 C2 120.8(2) . . ?
C3 C4 H4A 120.8 . . ?
C3 C4 C5 118.4(2) . . ?
C5 C4 H4A 120.8 . . ?
C4 C5 C9 126.9(2) . . ?
C6 C5 C4 122.1(2) . . ?
C6 C5 C9 110.9(2) . . ?
C1 C6 C7 128.88(19) . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C7 112.49(19) . . ?
C6 C7 C8 101.94(17) . . ?
C6 C7 C10 113.15(18) . . ?
C6 C7 C14 110.61(17) . . ?
C10 C7 C8 110.59(19) . . ?
C10 C7 C14 110.19(18) . . ?
C14 C7 C8 110.09(19) . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 C7 107.97(19) . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C5 C9 C8 104.77(19) . . ?
C5 C9 H9A 110.8 . . ?
C5 C9 H9B 110.8 . . ?
C8 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
C7 C10 H10A 109.7 . . ?
C7 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 C7 109.62(19) . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11 107.4 . . ?
C10 C11 C12 112.32(19) . . ?
C12 C11 H11 107.4 . . ?
C15 C11 C10 121.0(2) . . ?
C15 C11 H11 107.4 . . ?
C15 C11 C12 100.7(2) . . ?
O4 C12 C11 107.17(19) . . ?
O4 C12 C13 109.53(19) . . ?
O4 C12 C16 112.0(2) . . ?
C13 C12 C11 106.51(19) . . ?
C16 C12 C11 100.8(2) . . ?
C16 C12 C13 119.6(2) . . ?
O3 C13 C12 123.6(2) . . ?
O3 C13 C14 123.6(2) . . ?
C14 C13 C12 112.6(2) . . ?
C7 C14 H14A 109.2 . . ?
C7 C14 H14B 109.2 . . ?
C13 C14 C7 111.94(18) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
O5 C15 C11 104.4(2) . . ?
O5 C15 H15A 110.9 . . ?
O5 C15 H15B 110.9 . . ?
C11 C15 H15A 110.9 . . ?
C11 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
O5 C16 C12 105.2(2) . . ?
O5 C16 H16A 110.7 . . ?
O5 C16 H16B 110.7 . . ?
C12 C16 H16A 110.7 . . ?
C12 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 -179.4(2) . . . . ?
O1 C1 C6 C5 178.46(19) . . . . ?
O1 C1 C6 C7 -1.6(3) . . . . ?
O2 C3 C4 C5 176.9(2) . . . . ?
O3 C13 C14 C7 -118.6(3) . . . . ?
O4 C12 C13 O3 -128.5(3) . . . . ?
O4 C12 C13 C14 56.6(3) . . . . ?
O4 C12 C16 O5 -81.7(3) . . . . ?
C1 C2 C3 O2 -177.9(2) . . . . ?
C1 C2 C3 C4 2.1(4) . . . . ?
C1 C6 C7 C8 -171.2(2) . . . . ?
C1 C6 C7 C10 -52.4(3) . . . . ?
C1 C6 C7 C14 71.8(3) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C1 C6 C7 179.0(2) . . . . ?
C2 C3 C4 C5 -3.1(4) . . . . ?
C3 C4 C5 C6 2.1(4) . . . . ?
C3 C4 C5 C9 -177.2(2) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C7 180.0(2) . . . . ?
C4 C5 C9 C8 171.2(2) . . . . ?
C5 C6 C7 C8 8.7(3) . . . . ?
C5 C6 C7 C10 127.5(2) . . . . ?
C5 C6 C7 C14 -108.3(2) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C6 C5 C9 C8 -8.1(3) . . . . ?
C6 C7 C8 C9 -13.4(3) . . . . ?
C6 C7 C10 C11 177.78(18) . . . . ?
C6 C7 C14 C13 -177.90(19) . . . . ?
C7 C8 C9 C5 13.3(3) . . . . ?
C7 C10 C11 C12 -60.6(3) . . . . ?
C7 C10 C11 C15 -179.3(2) . . . . ?
C8 C7 C10 C11 -68.6(2) . . . . ?
C8 C7 C14 C13 70.2(2) . . . . ?
C9 C5 C6 C1 179.3(2) . . . . ?
C9 C5 C6 C7 -0.7(3) . . . . ?
C10 C7 C8 C9 -134.0(2) . . . . ?
C10 C7 C14 C13 -52.0(3) . . . . ?
C10 C11 C12 O4 -55.5(3) . . . . ?
C10 C11 C12 C13 61.7(3) . . . . ?
C10 C11 C12 C16 -172.8(2) . . . . ?
C10 C11 C15 O5 163.0(2) . . . . ?
C11 C12 C13 O3 115.9(3) . . . . ?
C11 C12 C13 C14 -59.0(3) . . . . ?
C11 C12 C16 O5 32.0(3) . . . . ?
C12 C11 C15 O5 38.7(3) . . . . ?
C12 C13 C14 C7 56.2(3) . . . . ?
C13 C12 C16 O5 148.2(2) . . . . ?
C14 C7 C8 C9 104.0(2) . . . . ?
C14 C7 C10 C11 53.4(2) . . . . ?
C15 O5 C16 C12 -8.3(3) . . . . ?
C15 C11 C12 O4 74.5(2) . . . . ?
C15 C11 C12 C13 -168.3(2) . . . . ?
C15 C11 C12 C16 -42.7(2) . . . . ?
C16 O5 C15 C11 -19.4(3) . . . . ?
C16 C12 C13 O3 2.6(4) . . . . ?
C16 C12 C13 C14 -172.2(2) . . . . ?
C17 O1 C1 C2 -8.7(3) . . . . ?
C17 O1 C1 C6 172.0(2) . . . . ?
C18 O2 C3 C2 174.7(2) . . . . ?
C18 O2 C3 C4 -5.3(4) . . . . ?

_olex2_date_sample_data_collection 2016-11-30
_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_sunhy_0111_1
_database_code_depnum_ccdc_archive 'CCDC 1547593'
_audit_update_record             
;
2017-05-03 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_audit_creation_date             2017-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H26 O6'
_chemical_formula_sum            'C20 H26 O6'
_chemical_formula_weight         362.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.2811(5)
_cell_length_b                   28.3515(9)
_cell_length_c                   12.9191(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.741(5)
_cell_angle_gamma                90.00
_cell_volume                     3658.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1573
_cell_measurement_temperature    291.08(10)
_cell_measurement_theta_max      23.0960
_cell_measurement_theta_min      3.6870
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89946
_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_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13777
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.33
_diffrn_ambient_temperature      291.08(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.8780
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega   56.00   82.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   63.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   77.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   64.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   77.0000   60.0000 72
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0068386000
_diffrn_orient_matrix_UB_12      -0.0114091000
_diffrn_orient_matrix_UB_13      0.0473082000
_diffrn_orient_matrix_UB_21      0.0704880000
_diffrn_orient_matrix_UB_22      0.0005192000
_diffrn_orient_matrix_UB_23      0.0198387000
_diffrn_orient_matrix_UB_31      -0.0051583000
_diffrn_orient_matrix_UB_32      0.0222606000
_diffrn_orient_matrix_UB_33      0.0237425000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3263
_reflns_number_total             7182
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7182
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1747
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(O9') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: H27A(0.85) H27B(0.85) H27C(0.15) H27D(0.15) H28A(0.85) H28B(0.85)
 H28C(0.15) H28D(0.15) O9(0.77) O9'(0.23)
4.a Ternary CH refined with riding coordinates:
 C31(H31), C11(H11)
4.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C27(H27C,H27D), C28(H28A,H28B), C28(H28C,H28D), C30(H30A,
 H30B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C7(H7A,
 H7B), C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C15(H15A,H15B)
4.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C3(H3), C5(H5)
4.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O7 O 0.6960(3) 0.34810(8) 0.33581(18) 0.0604(7) Uani 1 d . . . .
O8 O 0.5393(3) 0.19840(10) 0.2000(3) 0.0971(10) Uani 1 d . . . .
O10 O 0.5389(2) 0.42028(8) 0.22199(18) 0.0514(6) Uani 1 d . . . .
O11 O 0.6116(2) 0.53882(8) 0.32791(18) 0.0553(7) Uani 1 d C . . .
O12 O 0.7529(3) 0.44789(9) 0.46244(18) 0.0696(8) Uani 1 d C . . .
C21 C 0.5796(3) 0.34318(12) 0.1573(3) 0.0447(9) Uani 1 d . . . .
C22 C 0.6299(3) 0.32009(12) 0.2550(3) 0.0489(9) Uani 1 d . . . .
C23 C 0.6139(4) 0.27252(13) 0.2657(3) 0.0618(11) Uani 1 d . . . .
H23 H 0.6462 0.2581 0.3314 0.074 Uiso 1 calc . . R .
C24 C 0.5495(4) 0.24597(14) 0.1785(4) 0.0679(12) Uani 1 d . . . .
C25 C 0.5020(4) 0.26666(15) 0.0824(4) 0.0706(12) Uani 1 d . . . .
H25 H 0.4603 0.2486 0.0239 0.085 Uiso 1 calc . . R .
C26 C 0.5162(4) 0.31559(14) 0.0716(3) 0.0569(10) Uani 1 d C . . .
C27 C 0.4619(5) 0.33737(16) -0.0354(3) 0.0854(15) Uani 1 d . . . .
H27A H 0.4786 0.3163 -0.0901 0.102 Uiso 0.85 calc A 1 R .
H27B H 0.3657 0.3410 -0.0467 0.102 Uiso 0.85 calc A 1 R .
H27C H 0.5244 0.3323 -0.0799 0.102 Uiso 0.15 calc A 2 R .
H27D H 0.3780 0.3222 -0.0694 0.102 Uiso 0.15 calc A 2 R .
C28 C 0.5079(6) 0.41132(16) 0.0375(3) 0.0911(17) Uani 1 d . . . .
H28A H 0.4148 0.4119 0.0412 0.109 Uiso 0.85 calc B 1 R .
H28B H 0.5330 0.4432 0.0231 0.109 Uiso 0.85 calc B 1 R .
H28C H 0.4510 0.4362 0.0536 0.109 Uiso 0.15 calc B 2 R .
H28D H 0.5694 0.4265 0.0015 0.109 Uiso 0.15 calc B 2 R .
C29 C 0.5940(3) 0.39560(12) 0.1453(3) 0.0475(9) Uani 1 d C . . .
C30 C 0.7392(3) 0.41206(12) 0.1619(3) 0.0536(9) Uani 1 d . . . .
H30A H 0.7556 0.4235 0.0954 0.064 Uiso 1 calc C . R .
H30B H 0.8001 0.3862 0.1872 0.064 Uiso 1 calc . . R .
C31 C 0.7608(3) 0.45180(11) 0.2447(2) 0.0429(8) Uani 1 d C . . .
H31 H 0.8307 0.4415 0.3062 0.051 Uiso 1 calc . . R .
C32 C 0.8084(3) 0.49749(12) 0.2028(3) 0.0523(9) Uani 1 d . . . .
H32A H 0.7419 0.5074 0.1399 0.063 Uiso 1 calc C . R .
H32B H 0.8908 0.4912 0.1812 0.063 Uiso 1 calc . . R .
C33 C 0.8328(4) 0.53818(13) 0.2833(3) 0.0594(10) Uani 1 d C . . .
H33A H 0.8738 0.5255 0.3532 0.071 Uiso 1 calc . . R .
H33B H 0.8963 0.5599 0.2643 0.071 Uiso 1 calc . . R .
C34 C 0.7090(4) 0.56556(13) 0.2906(3) 0.0589(10) Uani 1 d . . . .
H34A H 0.7360 0.5922 0.3379 0.071 Uiso 1 calc C . R .
H34B H 0.6674 0.5780 0.2206 0.071 Uiso 1 calc . . R .
C35 C 0.5522(3) 0.50179(11) 0.2578(3) 0.0490(9) Uani 1 d . . . .
H35A H 0.5488 0.5112 0.1850 0.059 Uiso 1 calc C . R .
H35B H 0.4609 0.4971 0.2640 0.059 Uiso 1 calc . . R .
C36 C 0.6283(3) 0.45489(11) 0.2806(2) 0.0372(8) Uani 1 d C . . .
C37 C 0.6460(4) 0.44448(12) 0.3994(3) 0.0514(9) Uani 1 d . . . .
C38 C 0.5223(4) 0.43046(16) 0.4351(3) 0.0876(14) Uani 1 d C . . .
H38A H 0.5474 0.4189 0.5069 0.131 Uiso 1 calc . . GR .
H38B H 0.4756 0.4062 0.3891 0.131 Uiso 1 calc . . GR .
H38C H 0.4649 0.4574 0.4321 0.131 Uiso 1 calc . . GR .
C39 C 0.7616(4) 0.32596(14) 0.4341(3) 0.0723(12) Uani 1 d . . . .
H39A H 0.8269 0.3039 0.4212 0.108 Uiso 1 calc . . GR .
H39B H 0.6966 0.3096 0.4631 0.108 Uiso 1 calc . . GR .
H39C H 0.8053 0.3495 0.4836 0.108 Uiso 1 calc . . GR .
C40 C 0.4799(5) 0.16873(16) 0.1136(5) 0.119(2) Uani 1 d . . . .
H40A H 0.5336 0.1688 0.0622 0.178 Uiso 1 calc . . GR .
H40B H 0.3917 0.1801 0.0809 0.178 Uiso 1 calc . . GR .
H40C H 0.4740 0.1372 0.1391 0.178 Uiso 1 calc . . GR .
O9 O 0.5205(5) 0.38243(19) -0.0461(3) 0.0790(14) Uani 0.77 d C 1 . U
O9' O 0.4394(16) 0.3886(6) -0.0264(14) 0.082(5) Uani 0.23 d C 2 . U
O1 O 0.8112(3) 0.61782(9) 0.54777(17) 0.0653(8) Uani 1 d . . . .
O2 O 0.7966(3) 0.45047(8) 0.8374(2) 0.0732(8) Uani 1 d . . . .
O3 O 0.8790(2) 0.61033(8) 0.94022(17) 0.0579(7) Uani 1 d . . . .
O4 O 0.9956(2) 0.66149(7) 0.80531(16) 0.0426(6) Uani 1 d . . . .
O5 O 1.0692(3) 0.78573(8) 0.85821(18) 0.0615(7) Uani 1 d . . . .
O6 O 0.9499(3) 0.72288(10) 1.02380(18) 0.0786(9) Uani 1 d . . . .
C1 C 0.8640(3) 0.58975(11) 0.7614(2) 0.0405(8) Uani 1 d . . . .
C2 C 0.8629(3) 0.57539(12) 0.8652(3) 0.0454(9) Uani 1 d . . . .
C3 C 0.8444(3) 0.52850(12) 0.8879(3) 0.0514(9) Uani 1 d . . . .
H3 H 0.8486 0.5191 0.9576 0.062 Uiso 1 calc . . R .
C4 C 0.8198(3) 0.49568(12) 0.8066(3) 0.0505(9) Uani 1 d . . . .
C5 C 0.8197(3) 0.50851(13) 0.7042(3) 0.0501(9) Uani 1 d . . . .
H5 H 0.8059 0.4861 0.6502 0.060 Uiso 1 calc . . R .
C6 C 0.8409(3) 0.55597(12) 0.6823(2) 0.0469(9) Uani 1 d . . . .
C7 C 0.8377(4) 0.56930(13) 0.5686(2) 0.0599(11) Uani 1 d . . . .
H7A H 0.9233 0.5615 0.5537 0.072 Uiso 1 calc . . R .
H7B H 0.7694 0.5508 0.5211 0.072 Uiso 1 calc . . R .
C8 C 0.9040(4) 0.64498(13) 0.6239(2) 0.0573(10) Uani 1 d . . . .
H8A H 0.8981 0.6777 0.6017 0.069 Uiso 1 calc . . R .
H8B H 0.9941 0.6341 0.6265 0.069 Uiso 1 calc . . R .
C9 C 0.8772(3) 0.64136(12) 0.7343(2) 0.0437(9) Uani 1 d . . . .
C10 C 0.7587(3) 0.67164(12) 0.7485(3) 0.0551(10) Uani 1 d . . . .
H10A H 0.7010 0.6794 0.6797 0.066 Uiso 1 calc . . R .
H10B H 0.7064 0.6547 0.7897 0.066 Uiso 1 calc . . R .
C11 C 0.8174(3) 0.71649(11) 0.8069(2) 0.0434(8) Uani 1 d . . . .
H11 H 0.7807 0.7197 0.8700 0.052 Uiso 1 calc . . R .
C12 C 0.7802(4) 0.76095(12) 0.7395(3) 0.0570(10) Uani 1 d . . . .
H12A H 0.8159 0.7583 0.6767 0.068 Uiso 1 calc . . R .
H12B H 0.6834 0.7626 0.7157 0.068 Uiso 1 calc . . R .
C13 C 0.8310(4) 0.80670(13) 0.7972(3) 0.0763(13) Uani 1 d . . . .
H13A H 0.7754 0.8324 0.7621 0.092 Uiso 1 calc . . R .
H13B H 0.8193 0.8047 0.8694 0.092 Uiso 1 calc . . R .
C14 C 0.9746(4) 0.81871(13) 0.8025(3) 0.0741(13) Uani 1 d . . . .
H14A H 0.9860 0.8215 0.7303 0.089 Uiso 1 calc . . R .
H14B H 0.9940 0.8493 0.8363 0.089 Uiso 1 calc . . R .
C15 C 1.0617(3) 0.74092(12) 0.8087(3) 0.0513(9) Uani 1 d . . . .
H15A H 1.1508 0.7273 0.8230 0.062 Uiso 1 calc . . R .
H15B H 1.0312 0.7450 0.7322 0.062 Uiso 1 calc . . R .
C16 C 0.9685(3) 0.70655(11) 0.8458(2) 0.0388(8) Uani 1 d . . . .
C17 C 0.8895(4) 0.59718(14) 1.0483(2) 0.0644(11) Uani 1 d . . . .
H17A H 0.9015 0.6249 1.0922 0.097 Uiso 1 calc . . GR .
H17B H 0.9648 0.5765 1.0715 0.097 Uiso 1 calc . . GR .
H17C H 0.8091 0.5812 1.0540 0.097 Uiso 1 calc . . GR .
C18 C 0.7508(5) 0.41668(13) 0.7568(4) 0.0917(16) Uani 1 d . . . .
H18A H 0.7331 0.3875 0.7885 0.137 Uiso 1 calc . . GR .
H18B H 0.8181 0.4117 0.7175 0.137 Uiso 1 calc . . GR .
H18C H 0.6702 0.4278 0.7094 0.137 Uiso 1 calc . . GR .
C19 C 1.0135(4) 0.70445(12) 0.9678(3) 0.0475(9) Uani 1 d . . . .
C20 C 1.1441(4) 0.68008(14) 1.0160(3) 0.0663(11) Uani 1 d . . . .
H20A H 1.1666 0.6847 1.0917 0.099 Uiso 1 calc . . GR .
H20B H 1.2136 0.6931 0.9863 0.099 Uiso 1 calc . . GR .
H20C H 1.1355 0.6470 1.0005 0.099 Uiso 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
O7 C22 1.359(4) . ?
O7 C39 1.433(4) . ?
O8 C24 1.386(4) . ?
O8 C40 1.416(5) . ?
O10 C29 1.435(4) . ?
O10 C36 1.431(3) . ?
O11 C34 1.428(4) . ?
O11 C35 1.426(4) . ?
O12 C37 1.206(4) . ?
C21 C22 1.407(4) . ?
C21 C26 1.386(4) . ?
C21 C29 1.505(4) . ?
C22 C23 1.370(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(5) . ?
C24 C25 1.355(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.405(5) . ?
C26 C27 1.496(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9700 . ?
C27 O9 1.433(6) . ?
C27 O9' 1.479(18) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C28 H28D 0.9700 . ?
C28 C29 1.529(5) . ?
C28 O9 1.385(6) . ?
C28 O9' 1.148(16) . ?
C29 C30 1.530(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.533(4) . ?
C31 H31 0.9800 . ?
C31 C32 1.529(4) . ?
C31 C36 1.542(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.533(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.513(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.535(4) . ?
C36 C37 1.532(4) . ?
C37 C38 1.505(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O1 C7 1.416(4) . ?
O1 C8 1.422(4) . ?
O2 C4 1.380(4) . ?
O2 C18 1.411(4) . ?
O3 C2 1.369(4) . ?
O3 C17 1.424(4) . ?
O4 C9 1.456(3) . ?
O4 C16 1.433(3) . ?
O5 C14 1.416(4) . ?
O5 C15 1.416(4) . ?
O6 C19 1.204(4) . ?
C1 C2 1.403(4) . ?
C1 C6 1.379(4) . ?
C1 C9 1.518(4) . ?
C2 C3 1.384(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(4) . ?
C4 C5 1.371(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(5) . ?
C6 C7 1.510(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.519(4) . ?
C9 C10 1.537(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.528(4) . ?
C11 H11 0.9800 . ?
C11 C12 1.528(4) . ?
C11 C16 1.541(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.525(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.501(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.522(4) . ?
C16 C19 1.534(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.507(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C22 O7 C39 118.0(3) . . ?
C24 O8 C40 117.3(4) . . ?
C36 O10 C29 113.0(2) . . ?
C35 O11 C34 113.9(3) . . ?
C22 C21 C29 121.9(3) . . ?
C26 C21 C22 117.2(3) . . ?
C26 C21 C29 120.9(3) . . ?
O7 C22 C21 115.3(3) . . ?
O7 C22 C23 123.2(3) . . ?
C23 C22 C21 121.4(3) . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 O8 114.2(4) . . ?
C25 C24 O8 125.3(4) . . ?
C25 C24 C23 120.6(4) . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(4) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 121.2(4) . . ?
C21 C26 C27 120.5(3) . . ?
C25 C26 C27 118.3(4) . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C26 C27 H27C 109.4 . . ?
C26 C27 H27D 109.4 . . ?
H27A C27 H27B 107.8 . . ?
H27A C27 H27C 38.7 . . ?
H27A C27 H27D 72.0 . . ?
H27B C27 H27C 136.2 . . ?
H27B C27 H27D 38.3 . . ?
H27C C27 H27D 108.0 . . ?
O9 C27 C26 112.6(3) . . ?
O9 C27 H27A 109.1 . . ?
O9 C27 H27B 109.1 . . ?
O9 C27 H27C 73.9 . . ?
O9 C27 H27D 134.5 . . ?
O9 C27 O9' 37.8(7) . . ?
O9' C27 C26 111.3(7) . . ?
O9' C27 H27A 136.0 . . ?
O9' C27 H27B 74.6 . . ?
O9' C27 H27C 109.4 . . ?
O9' C27 H27D 109.4 . . ?
H28A C28 H28B 107.7 . . ?
H28A C28 H28C 47.5 . . ?
H28A C28 H28D 141.3 . . ?
H28B C28 H28C 64.2 . . ?
H28B C28 H28D 42.4 . . ?
H28C C28 H28D 106.0 . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C29 C28 H28C 105.3 . . ?
C29 C28 H28D 105.3 . . ?
O9 C28 H28A 108.9 . . ?
O9 C28 H28B 108.9 . . ?
O9 C28 H28C 140.4 . . ?
O9 C28 H28D 72.4 . . ?
O9 C28 C29 113.4(4) . . ?
O9' C28 H28A 66.4 . . ?
O9' C28 H28B 122.1 . . ?
O9' C28 H28C 105.3 . . ?
O9' C28 H28D 105.3 . . ?
O9' C28 C29 127.9(9) . . ?
O9' C28 O9 42.5(9) . . ?
O10 C29 C21 110.2(3) . . ?
O10 C29 C28 104.4(3) . . ?
O10 C29 C30 106.6(2) . . ?
C21 C29 C28 109.4(3) . . ?
C21 C29 C30 113.8(3) . . ?
C28 C29 C30 111.9(4) . . ?
C29 C30 H30A 110.3 . . ?
C29 C30 H30B 110.3 . . ?
C29 C30 C31 107.2(3) . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
C30 C31 H31 107.7 . . ?
C30 C31 C36 105.1(3) . . ?
C32 C31 C30 112.4(3) . . ?
C32 C31 H31 107.7 . . ?
C32 C31 C36 116.0(3) . . ?
C36 C31 H31 107.7 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C31 C32 C33 114.3(3) . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C32 C33 H33A 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 C32 115.0(3) . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
O11 C34 C33 114.6(3) . . ?
O11 C34 H34A 108.6 . . ?
O11 C34 H34B 108.6 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
O11 C35 H35A 108.9 . . ?
O11 C35 H35B 108.9 . . ?
O11 C35 C36 113.3(2) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
O10 C36 C31 107.7(2) . . ?
O10 C36 C35 105.0(2) . . ?
O10 C36 C37 107.8(3) . . ?
C35 C36 C31 116.0(3) . . ?
C37 C36 C31 112.8(3) . . ?
C37 C36 C35 107.0(3) . . ?
O12 C37 C36 122.2(3) . . ?
O12 C37 C38 121.0(3) . . ?
C38 C37 C36 116.8(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C28 O9 C27 109.5(4) . . ?
C28 O9' C27 121.8(12) . . ?
C7 O1 C8 109.1(3) . . ?
C4 O2 C18 117.9(3) . . ?
C2 O3 C17 118.3(3) . . ?
C16 O4 C9 111.9(2) . . ?
C15 O5 C14 113.9(3) . . ?
C2 C1 C9 121.5(3) . . ?
C6 C1 C2 117.8(3) . . ?
C6 C1 C9 120.5(3) . . ?
O3 C2 C1 116.1(3) . . ?
O3 C2 C3 123.0(3) . . ?
C3 C2 C1 120.9(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
O2 C4 C3 114.8(3) . . ?
C5 C4 O2 124.4(3) . . ?
C5 C4 C3 120.8(3) . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 121.6(3) . . ?
C1 C6 C7 120.5(3) . . ?
C5 C6 C7 117.9(3) . . ?
O1 C7 C6 112.8(3) . . ?
O1 C7 H7A 109.0 . . ?
O1 C7 H7B 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
O1 C8 H8A 109.3 . . ?
O1 C8 H8B 109.3 . . ?
O1 C8 C9 111.8(3) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
O4 C9 C1 109.8(3) . . ?
O4 C9 C8 104.7(3) . . ?
O4 C9 C10 105.9(3) . . ?
C1 C9 C8 109.2(3) . . ?
C1 C9 C10 113.2(3) . . ?
C8 C9 C10 113.6(3) . . ?
C9 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 C9 107.0(3) . . ?
C11 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 . . ?
C10 C11 H11 107.7 . . ?
C10 C11 C12 112.9(3) . . ?
C10 C11 C16 105.0(3) . . ?
C12 C11 H11 107.7 . . ?
C12 C11 C16 115.7(3) . . ?
C16 C11 H11 107.7 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.4(3) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 C12 115.8(4) . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
O5 C14 C13 115.0(3) . . ?
O5 C14 H14A 108.5 . . ?
O5 C14 H14B 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
O5 C15 H15A 108.8 . . ?
O5 C15 H15B 108.8 . . ?
O5 C15 C16 113.8(3) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
O4 C16 C11 108.2(2) . . ?
O4 C16 C15 105.3(2) . . ?
O4 C16 C19 107.6(3) . . ?
C15 C16 C11 116.2(3) . . ?
C15 C16 C19 106.8(3) . . ?
C19 C16 C11 112.1(3) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 C16 121.7(3) . . ?
O6 C19 C20 120.6(3) . . ?
C20 C19 C16 117.6(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O7 C22 C23 C24 -177.6(3) . . . . ?
O8 C24 C25 C26 178.6(4) . . . . ?
O10 C29 C30 C31 -6.1(3) . . . . ?
O10 C36 C37 O12 139.9(3) . . . . ?
O10 C36 C37 C38 -41.2(4) . . . . ?
O11 C35 C36 O10 166.4(3) . . . . ?
O11 C35 C36 C31 -74.9(4) . . . . ?
O11 C35 C36 C37 51.9(4) . . . . ?
C21 C22 C23 C24 1.4(6) . . . . ?
C21 C26 C27 O9 19.7(6) . . . . ?
C21 C26 C27 O9' -21.2(10) . . . . ?
C21 C29 C30 C31 -127.8(3) . . . . ?
C22 C21 C26 C25 0.5(6) . . . . ?
C22 C21 C26 C27 -179.1(4) . . . . ?
C22 C21 C29 O10 -55.3(4) . . . . ?
C22 C21 C29 C28 -169.6(4) . . . . ?
C22 C21 C29 C30 64.4(5) . . . . ?
C22 C23 C24 O8 -179.7(3) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C23 C24 C25 C26 -1.1(7) . . . . ?
C24 C25 C26 C21 0.8(6) . . . . ?
C24 C25 C26 C27 -179.6(4) . . . . ?
C25 C26 C27 O9 -159.9(4) . . . . ?
C25 C26 C27 O9' 159.2(8) . . . . ?
C26 C21 C22 O7 177.4(3) . . . . ?
C26 C21 C22 C23 -1.6(5) . . . . ?
C26 C21 C29 O10 125.0(3) . . . . ?
C26 C21 C29 C28 10.7(5) . . . . ?
C26 C21 C29 C30 -115.3(4) . . . . ?
C26 C27 O9 C28 -53.3(6) . . . . ?
C26 C27 O9' C28 34(2) . . . . ?
C28 C29 C30 C31 107.6(3) . . . . ?
C29 O10 C36 C31 -3.3(3) . . . . ?
C29 O10 C36 C35 120.8(3) . . . . ?
C29 O10 C36 C37 -125.3(3) . . . . ?
C29 C21 C22 O7 -2.3(5) . . . . ?
C29 C21 C22 C23 178.7(3) . . . . ?
C29 C21 C26 C25 -179.8(3) . . . . ?
C29 C21 C26 C27 0.6(6) . . . . ?
C29 C28 O9 C27 68.7(6) . . . . ?
C29 C28 O9' C27 -25(2) . . . . ?
C29 C30 C31 C32 -122.9(3) . . . . ?
C29 C30 C31 C36 4.1(3) . . . . ?
C30 C31 C32 C33 -179.4(3) . . . . ?
C30 C31 C36 O10 -0.7(3) . . . . ?
C30 C31 C36 C35 -117.9(3) . . . . ?
C30 C31 C36 C37 118.2(3) . . . . ?
C31 C32 C33 C34 -82.6(4) . . . . ?
C31 C36 C37 O12 21.1(5) . . . . ?
C31 C36 C37 C38 -160.0(3) . . . . ?
C32 C31 C36 O10 124.1(3) . . . . ?
C32 C31 C36 C35 6.8(4) . . . . ?
C32 C31 C36 C37 -117.1(3) . . . . ?
C32 C33 C34 O11 63.9(4) . . . . ?
C34 O11 C35 C36 89.9(3) . . . . ?
C35 O11 C34 C33 -65.3(4) . . . . ?
C35 C36 C37 O12 -107.6(4) . . . . ?
C35 C36 C37 C38 71.3(4) . . . . ?
C36 O10 C29 C21 129.9(3) . . . . ?
C36 O10 C29 C28 -112.7(3) . . . . ?
C36 O10 C29 C30 5.9(3) . . . . ?
C36 C31 C32 C33 59.8(4) . . . . ?
C39 O7 C22 C21 -173.6(3) . . . . ?
C39 O7 C22 C23 5.4(5) . . . . ?
C40 O8 C24 C23 -177.3(4) . . . . ?
C40 O8 C24 C25 3.0(6) . . . . ?
O9 C27 O9' C28 -65.5(15) . . . . ?
O9 C28 C29 O10 -163.6(4) . . . . ?
O9 C28 C29 C21 -45.6(6) . . . . ?
O9 C28 C29 C30 81.4(5) . . . . ?
O9 C28 O9' C27 58.7(14) . . . . ?
O9' C27 O9 C28 42.8(10) . . . . ?
O9' C28 C29 O10 -116.6(14) . . . . ?
O9' C28 C29 C21 1.4(15) . . . . ?
O9' C28 C29 C30 128.5(14) . . . . ?
O9' C28 O9 C27 -52.6(13) . . . . ?
O1 C8 C9 O4 167.4(3) . . . . ?
O1 C8 C9 C1 49.9(4) . . . . ?
O1 C8 C9 C10 -77.5(4) . . . . ?
O2 C4 C5 C6 178.2(3) . . . . ?
O3 C2 C3 C4 175.6(3) . . . . ?
O4 C9 C10 C11 14.4(3) . . . . ?
O4 C16 C19 O6 -140.8(3) . . . . ?
O4 C16 C19 C20 41.7(4) . . . . ?
O5 C15 C16 O4 -168.2(2) . . . . ?
O5 C15 C16 C11 72.1(4) . . . . ?
O5 C15 C16 C19 -53.9(4) . . . . ?
C1 C2 C3 C4 -3.4(5) . . . . ?
C1 C6 C7 O1 -21.7(5) . . . . ?
C1 C9 C10 C11 134.8(3) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
C2 C1 C6 C7 178.7(3) . . . . ?
C2 C1 C9 O4 54.1(4) . . . . ?
C2 C1 C9 C8 168.4(3) . . . . ?
C2 C1 C9 C10 -64.0(4) . . . . ?
C2 C3 C4 O2 -177.1(3) . . . . ?
C2 C3 C4 C5 3.2(6) . . . . ?
C3 C4 C5 C6 -2.1(5) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C4 C5 C6 C7 -178.9(3) . . . . ?
C5 C6 C7 O1 158.4(3) . . . . ?
C6 C1 C2 O3 -176.6(3) . . . . ?
C6 C1 C2 C3 2.5(5) . . . . ?
C6 C1 C9 O4 -131.6(3) . . . . ?
C6 C1 C9 C8 -17.3(4) . . . . ?
C6 C1 C9 C10 110.3(4) . . . . ?
C7 O1 C8 C9 -70.3(4) . . . . ?
C8 O1 C7 C6 53.4(4) . . . . ?
C8 C9 C10 C11 -100.0(3) . . . . ?
C9 O4 C16 C11 4.8(3) . . . . ?
C9 O4 C16 C15 -120.1(3) . . . . ?
C9 O4 C16 C19 126.2(3) . . . . ?
C9 C1 C2 O3 -2.2(5) . . . . ?
C9 C1 C2 C3 176.9(3) . . . . ?
C9 C1 C6 C5 -175.8(3) . . . . ?
C9 C1 C6 C7 4.2(5) . . . . ?
C9 C10 C11 C12 115.3(3) . . . . ?
C9 C10 C11 C16 -11.5(3) . . . . ?
C10 C11 C12 C13 177.0(3) . . . . ?
C10 C11 C16 O4 4.5(3) . . . . ?
C10 C11 C16 C15 122.6(3) . . . . ?
C10 C11 C16 C19 -114.1(3) . . . . ?
C11 C12 C13 C14 81.0(5) . . . . ?
C11 C16 C19 O6 -21.9(5) . . . . ?
C11 C16 C19 C20 160.6(3) . . . . ?
C12 C11 C16 O4 -120.6(3) . . . . ?
C12 C11 C16 C15 -2.4(4) . . . . ?
C12 C11 C16 C19 120.8(3) . . . . ?
C12 C13 C14 O5 -62.1(5) . . . . ?
C14 O5 C15 C16 -90.8(4) . . . . ?
C15 O5 C14 C13 65.6(4) . . . . ?
C15 C16 C19 O6 106.5(4) . . . . ?
C15 C16 C19 C20 -71.0(4) . . . . ?
C16 O4 C9 C1 -134.6(3) . . . . ?
C16 O4 C9 C8 108.3(3) . . . . ?
C16 O4 C9 C10 -12.0(3) . . . . ?
C16 C11 C12 C13 -62.1(4) . . . . ?
C17 O3 C2 C1 -175.0(3) . . . . ?
C17 O3 C2 C3 5.9(5) . . . . ?
C18 O2 C4 C3 170.6(4) . . . . ?
C18 O2 C4 C5 -9.7(6) . . . . ?

_olex2_date_sample_data_collection 2017-01-11
_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_sunhy_0112
_database_code_depnum_ccdc_archive 'CCDC 1539475'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_audit_creation_date             2017-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H33 N O7 S'
_chemical_formula_sum            'C27 H33 N O7 S'
_chemical_formula_weight         515.60
_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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.1510(11)
_cell_length_b                   9.8005(4)
_cell_length_c                   26.0531(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.401(6)
_cell_angle_gamma                90.00
_cell_volume                     5021.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2070
_cell_measurement_temperature    292.59(11)
_cell_measurement_theta_max      27.7690
_cell_measurement_theta_min      3.6580
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98741
_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_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9050
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.28
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.59(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9943
_diffrn_measured_fraction_theta_max 0.8831
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   80.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega   55.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega   10.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega   73.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867 -178.0000  150.0000 25
;
_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      -0.0179066000
_diffrn_orient_matrix_UB_12      -0.0193710000
_diffrn_orient_matrix_UB_13      -0.0294943000
_diffrn_orient_matrix_UB_21      0.0313068000
_diffrn_orient_matrix_UB_22      -0.0100576000
_diffrn_orient_matrix_UB_23      -0.0007267000
_diffrn_orient_matrix_UB_31      0.0004598000
_diffrn_orient_matrix_UB_32      -0.0689998000
_diffrn_orient_matrix_UB_33      0.0083754000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3422
_reflns_number_total             4923
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(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, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0471P)²+3.3874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1334
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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 Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C12(H12A,H12B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C21(H21), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.18169(3) 0.49731(7) 0.03329(3) 0.03843(19) Uani 1 d . . .
O1 O 0.09406(9) 0.4491(2) 0.31188(8) 0.0486(5) Uani 1 d . . .
O2 O 0.40260(9) 0.4516(2) 0.44719(8) 0.0519(5) Uani 1 d . . .
O3 O 0.26972(8) 0.42504(19) 0.24422(7) 0.0417(5) Uani 1 d . . .
O4 O 0.14783(8) 0.57525(16) 0.20799(7) 0.0317(4) Uani 1 d . . .
O5 O 0.03219(9) 0.7075(2) 0.14795(9) 0.0570(6) Uani 1 d . . .
O6 O 0.16343(9) 0.3878(2) -0.00777(8) 0.0532(5) Uani 1 d . . .
O7 O 0.15996(9) 0.6334(2) 0.01364(8) 0.0513(5) Uani 1 d . . .
N1 N 0.15024(10) 0.4589(2) 0.07738(9) 0.0321(5) Uani 1 d . . .
C0AA C 0.05068(12) 0.6384(3) 0.11931(11) 0.0354(6) Uani 1 d . . .
C1 C 0.14434(12) 0.4733(2) 0.24672(10) 0.0315(6) Uani 1 d . . .
C2 C 0.09154(13) 0.5237(3) 0.26454(11) 0.0420(7) Uani 1 d . . .
H2A H 0.0995 0.6195 0.2748 0.050 Uiso 1 calc . . R
H2B H 0.0465 0.5152 0.2320 0.050 Uiso 1 calc . . R
C3 C 0.15342(14) 0.4880(3) 0.36256(12) 0.0446(7) Uani 1 d . . .
H3A H 0.1576 0.4316 0.3946 0.054 Uiso 1 calc . . R
H3B H 0.1488 0.5821 0.3718 0.054 Uiso 1 calc . . R
C4 C 0.21710(13) 0.4738(2) 0.35548(11) 0.0337(6) Uani 1 d . . .
C5 C 0.27925(13) 0.4696(3) 0.40602(11) 0.0390(6) Uani 1 d . . .
H5 H 0.2805 0.4769 0.4421 0.047 Uiso 1 calc . . R
C6 C 0.33821(13) 0.4545(3) 0.40151(11) 0.0374(6) Uani 1 d . . .
C7 C 0.33643(12) 0.4392(3) 0.34765(11) 0.0365(6) Uani 1 d . . .
H7 H 0.3766 0.4268 0.3451 0.044 Uiso 1 calc . . R
C8 C 0.27457(12) 0.4425(2) 0.29785(10) 0.0326(6) Uani 1 d . . .
C9 C 0.21297(12) 0.4638(2) 0.30056(10) 0.0318(6) Uani 1 d . . .
C10 C 0.40907(16) 0.4655(4) 0.50404(12) 0.0653(9) Uani 1 d . . .
H10A H 0.3895 0.5507 0.5070 0.098 Uiso 1 calc . . GR
H10B H 0.4563 0.4635 0.5318 0.098 Uiso 1 calc . . GR
H10C H 0.3857 0.3918 0.5116 0.098 Uiso 1 calc . . GR
C11 C 0.33136(13) 0.4068(3) 0.24003(12) 0.0492(8) Uani 1 d . . .
H11A H 0.3209 0.3947 0.2002 0.074 Uiso 1 calc . . GR
H11B H 0.3549 0.3277 0.2618 0.074 Uiso 1 calc . . GR
H11C H 0.3597 0.4858 0.2553 0.074 Uiso 1 calc . . GR
C12 C 0.12422(12) 0.3427(3) 0.21049(10) 0.0350(6) Uani 1 d . . .
H12A H 0.0972 0.2844 0.2220 0.042 Uiso 1 calc . . R
H12B H 0.1644 0.2928 0.2156 0.042 Uiso 1 calc . . R
C13 C 0.08238(12) 0.3871(2) 0.14668(10) 0.0317(6) Uani 1 d . . .
C14 C 0.11017(11) 0.5370(2) 0.14862(10) 0.0287(5) Uani 1 d . . .
C15 C 0.16124(12) 0.5560(2) 0.12377(10) 0.0307(5) Uani 1 d . . .
H15A H 0.1571 0.6481 0.1089 0.037 Uiso 1 calc . . R
H15B H 0.2071 0.5450 0.1547 0.037 Uiso 1 calc . . R
C16 C 0.15614(13) 0.3171(3) 0.09771(12) 0.0396(6) Uani 1 d . . .
H16A H 0.1970 0.3056 0.1341 0.048 Uiso 1 calc . . R
H16B H 0.1580 0.2548 0.0696 0.048 Uiso 1 calc . . R
C17 C 0.09356(13) 0.2896(3) 0.10544(11) 0.0393(6) Uani 1 d . . .
H17A H 0.0964 0.1972 0.1197 0.047 Uiso 1 calc . . R
H17B H 0.0540 0.2943 0.0678 0.047 Uiso 1 calc . . R
C18 C 0.00535(12) 0.3818(3) 0.12799(12) 0.0457(7) Uani 1 d . . .
H18A H -0.0072 0.2905 0.1325 0.069 Uiso 1 calc . . GR
H18B H -0.0195 0.4087 0.0882 0.069 Uiso 1 calc . . GR
H18C H -0.0050 0.4428 0.1517 0.069 Uiso 1 calc . . GR
C19 C 0.01752(13) 0.6513(3) 0.05459(11) 0.0473(7) Uani 1 d . . .
H19A H -0.0309 0.6572 0.0398 0.071 Uiso 1 calc . . GR
H19B H 0.0285 0.5729 0.0384 0.071 Uiso 1 calc . . GR
H19C H 0.0338 0.7322 0.0442 0.071 Uiso 1 calc . . GR
C20 C 0.27079(12) 0.4984(3) 0.07414(11) 0.0336(6) Uani 1 d . . .
C21 C 0.30808(13) 0.3815(3) 0.07806(12) 0.0404(6) Uani 1 d . . .
H21 H 0.2862 0.3026 0.0585 0.048 Uiso 1 calc . . R
C22 C 0.41156(13) 0.4999(3) 0.14147(12) 0.0390(6) Uani 1 d . . .
C23 C 0.37810(13) 0.3831(3) 0.11136(12) 0.0426(7) Uani 1 d . . .
H23 H 0.4031 0.3051 0.1136 0.051 Uiso 1 calc . . R
C24 C 0.37300(14) 0.6139(3) 0.13777(13) 0.0464(7) Uani 1 d . . .
H24 H 0.3946 0.6920 0.1583 0.056 Uiso 1 calc . . R
C25 C 0.30338(13) 0.6148(3) 0.10441(12) 0.0430(7) Uani 1 d . . .
H25 H 0.2785 0.6929 0.1022 0.052 Uiso 1 calc . . R
C26 C 0.48805(14) 0.5012(3) 0.17577(15) 0.0590(9) Uani 1 d . . .
H26A H 0.5031 0.4182 0.1976 0.088 Uiso 1 calc . . GR
H26B H 0.5020 0.5777 0.2017 0.088 Uiso 1 calc . . GR
H26C H 0.5077 0.5086 0.1498 0.088 Uiso 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
S1 O6 1.4359(19) . ?
S1 O7 1.4307(19) . ?
S1 N1 1.638(2) . ?
S1 C20 1.759(2) . ?
O1 C2 1.412(3) . ?
O1 C3 1.421(3) . ?
O2 C6 1.374(3) . ?
O2 C10 1.428(3) . ?
O3 C8 1.362(3) . ?
O3 C11 1.430(3) . ?
O4 C1 1.447(3) . ?
O4 C14 1.429(3) . ?
O5 C0AA 1.210(3) . ?
N1 C15 1.468(3) . ?
N1 C16 1.471(3) . ?
C0AA C14 1.543(3) . ?
C0AA C19 1.503(3) . ?
C1 C2 1.525(3) . ?
C1 C9 1.525(3) . ?
C1 C12 1.530(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.511(3) . ?
C4 C5 1.401(3) . ?
C4 C9 1.394(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(4) . ?
C6 C7 1.394(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(3) . ?
C8 C9 1.414(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.547(3) . ?
C13 C14 1.585(3) . ?
C13 C17 1.540(3) . ?
C13 C18 1.545(3) . ?
C14 C15 1.552(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.514(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.389(3) . ?
C20 C25 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C23 1.386(3) . ?
C22 C23 1.393(4) . ?
C22 C24 1.383(4) . ?
C22 C26 1.509(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.378(4) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
O6 S1 N1 106.58(11) . . ?
O6 S1 C20 107.97(11) . . ?
O7 S1 O6 119.84(12) . . ?
O7 S1 N1 106.48(11) . . ?
O7 S1 C20 108.04(12) . . ?
N1 S1 C20 107.34(11) . . ?
C2 O1 C3 108.7(2) . . ?
C6 O2 C10 117.7(2) . . ?
C8 O3 C11 117.83(19) . . ?
C14 O4 C1 112.46(17) . . ?
C15 N1 S1 117.72(16) . . ?
C15 N1 C16 111.25(19) . . ?
C16 N1 S1 118.28(16) . . ?
O5 C0AA C14 120.6(2) . . ?
O5 C0AA C19 121.0(2) . . ?
C19 C0AA C14 118.3(2) . . ?
O4 C1 C2 106.47(19) . . ?
O4 C1 C9 109.46(19) . . ?
O4 C1 C12 103.97(19) . . ?
C2 C1 C12 114.3(2) . . ?
C9 C1 C2 108.6(2) . . ?
C9 C1 C12 113.60(19) . . ?
O1 C2 C1 111.8(2) . . ?
O1 C2 H2A 109.3 . . ?
O1 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
O1 C3 H3A 109.2 . . ?
O1 C3 H3B 109.2 . . ?
O1 C3 C4 112.2(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C5 C4 C3 117.2(2) . . ?
C9 C4 C3 120.5(2) . . ?
C9 C4 C5 122.3(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
O2 C6 C7 114.0(2) . . ?
C5 C6 O2 125.3(2) . . ?
C5 C6 C7 120.7(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
O3 C8 C7 122.3(2) . . ?
O3 C8 C9 116.6(2) . . ?
C7 C8 C9 121.1(2) . . ?
C4 C9 C1 120.4(2) . . ?
C4 C9 C8 116.9(2) . . ?
C8 C9 C1 122.7(2) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 H12A 110.4 . . ?
C1 C12 H12B 110.4 . . ?
C1 C12 C13 106.74(19) . . ?
H12A C12 H12B 108.6 . . ?
C13 C12 H12A 110.4 . . ?
C13 C12 H12B 110.4 . . ?
C12 C13 C14 101.22(18) . . ?
C17 C13 C12 111.5(2) . . ?
C17 C13 C14 114.4(2) . . ?
C17 C13 C18 105.55(19) . . ?
C18 C13 C12 111.0(2) . . ?
C18 C13 C14 113.42(19) . . ?
O4 C14 C0AA 107.90(18) . . ?
O4 C14 C13 107.60(18) . . ?
O4 C14 C15 104.22(18) . . ?
C0AA C14 C13 110.52(19) . . ?
C0AA C14 C15 109.69(19) . . ?
C15 C14 C13 116.40(19) . . ?
N1 C15 C14 112.91(19) . . ?
N1 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N1 C16 H16A 110.5 . . ?
N1 C16 H16B 110.5 . . ?
N1 C16 C17 106.3(2) . . ?
H16A C16 H16B 108.7 . . ?
C17 C16 H16A 110.5 . . ?
C17 C16 H16B 110.5 . . ?
C13 C17 H17A 108.4 . . ?
C13 C17 H17B 108.4 . . ?
C16 C17 C13 115.7(2) . . ?
C16 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C0AA C19 H19A 109.5 . . ?
C0AA C19 H19B 109.5 . . ?
C0AA C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 S1 120.2(2) . . ?
C25 C20 S1 119.68(19) . . ?
C25 C20 C21 120.1(2) . . ?
C20 C21 H21 120.2 . . ?
C23 C21 C20 119.5(2) . . ?
C23 C21 H21 120.2 . . ?
C23 C22 C26 120.1(2) . . ?
C24 C22 C23 118.3(2) . . ?
C24 C22 C26 121.6(2) . . ?
C21 C23 C22 120.9(2) . . ?
C21 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C22 C24 H24 119.2 . . ?
C25 C24 C22 121.7(3) . . ?
C25 C24 H24 119.2 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.5(2) . . ?
C24 C25 H25 120.2 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
S1 N1 C15 C14 159.98(16) . . . . ?
S1 N1 C16 C17 -147.42(17) . . . . ?
S1 C20 C21 C23 -178.70(19) . . . . ?
S1 C20 C25 C24 178.0(2) . . . . ?
O1 C3 C4 C5 -161.6(2) . . . . ?
O1 C3 C4 C9 17.6(3) . . . . ?
O2 C6 C7 C8 -179.0(2) . . . . ?
O3 C8 C9 C1 -2.6(3) . . . . ?
O3 C8 C9 C4 176.4(2) . . . . ?
O4 C1 C2 O1 -166.95(19) . . . . ?
O4 C1 C9 C4 127.8(2) . . . . ?
O4 C1 C9 C8 -53.2(3) . . . . ?
O4 C1 C12 C13 -28.7(2) . . . . ?
O4 C14 C15 N1 148.17(18) . . . . ?
O5 C0AA C14 O4 -18.6(3) . . . . ?
O5 C0AA C14 C13 98.8(3) . . . . ?
O5 C0AA C14 C15 -131.5(2) . . . . ?
O6 S1 N1 C15 -179.41(17) . . . . ?
O6 S1 N1 C16 42.2(2) . . . . ?
O6 S1 C20 C21 -21.8(2) . . . . ?
O6 S1 C20 C25 160.9(2) . . . . ?
O7 S1 N1 C15 -50.4(2) . . . . ?
O7 S1 N1 C16 171.22(18) . . . . ?
O7 S1 C20 C21 -152.8(2) . . . . ?
O7 S1 C20 C25 29.9(2) . . . . ?
N1 S1 C20 C21 92.7(2) . . . . ?
N1 S1 C20 C25 -84.5(2) . . . . ?
N1 C16 C17 C13 -56.9(3) . . . . ?
C0AA C14 C15 N1 -96.5(2) . . . . ?
C1 O4 C14 C0AA 114.5(2) . . . . ?
C1 O4 C14 C13 -4.8(2) . . . . ?
C1 O4 C14 C15 -128.94(19) . . . . ?
C1 C12 C13 C14 25.2(2) . . . . ?
C1 C12 C13 C17 147.18(19) . . . . ?
C1 C12 C13 C18 -95.5(2) . . . . ?
C2 O1 C3 C4 -53.9(3) . . . . ?
C2 C1 C9 C4 12.0(3) . . . . ?
C2 C1 C9 C8 -169.1(2) . . . . ?
C2 C1 C12 C13 86.9(2) . . . . ?
C3 O1 C2 C1 72.8(3) . . . . ?
C3 C4 C5 C6 178.9(2) . . . . ?
C3 C4 C9 C1 2.7(3) . . . . ?
C3 C4 C9 C8 -176.3(2) . . . . ?
C4 C5 C6 O2 178.6(2) . . . . ?
C4 C5 C6 C7 -2.0(4) . . . . ?
C5 C4 C9 C1 -178.1(2) . . . . ?
C5 C4 C9 C8 2.9(4) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
C6 C7 C8 O3 -178.5(2) . . . . ?
C6 C7 C8 C9 1.2(4) . . . . ?
C7 C8 C9 C1 177.7(2) . . . . ?
C7 C8 C9 C4 -3.3(4) . . . . ?
C9 C1 C2 O1 -49.2(3) . . . . ?
C9 C1 C12 C13 -147.6(2) . . . . ?
C9 C4 C5 C6 -0.3(4) . . . . ?
C10 O2 C6 C5 -0.1(4) . . . . ?
C10 O2 C6 C7 -179.6(2) . . . . ?
C11 O3 C8 C7 -1.9(4) . . . . ?
C11 O3 C8 C9 178.4(2) . . . . ?
C12 C1 C2 O1 78.8(3) . . . . ?
C12 C1 C9 C4 -116.5(2) . . . . ?
C12 C1 C9 C8 62.5(3) . . . . ?
C12 C13 C14 O4 -13.0(2) . . . . ?
C12 C13 C14 C0AA -130.6(2) . . . . ?
C12 C13 C14 C15 103.5(2) . . . . ?
C12 C13 C17 C16 -83.3(3) . . . . ?
C13 C14 C15 N1 29.9(3) . . . . ?
C14 O4 C1 C2 -100.3(2) . . . . ?
C14 O4 C1 C9 142.48(19) . . . . ?
C14 O4 C1 C12 20.8(2) . . . . ?
C14 C13 C17 C16 30.8(3) . . . . ?
C15 N1 C16 C17 71.7(2) . . . . ?
C16 N1 C15 C14 -58.9(2) . . . . ?
C17 C13 C14 O4 -133.0(2) . . . . ?
C17 C13 C14 C0AA 109.5(2) . . . . ?
C17 C13 C14 C15 -16.5(3) . . . . ?
C18 C13 C14 O4 105.9(2) . . . . ?
C18 C13 C14 C0AA -11.7(3) . . . . ?
C18 C13 C14 C15 -137.6(2) . . . . ?
C18 C13 C17 C16 156.2(2) . . . . ?
C19 C0AA C14 O4 160.0(2) . . . . ?
C19 C0AA C14 C13 -82.6(3) . . . . ?
C19 C0AA C14 C15 47.1(3) . . . . ?
C20 S1 N1 C15 65.11(19) . . . . ?
C20 S1 N1 C16 -73.3(2) . . . . ?
C20 C21 C23 C22 0.7(4) . . . . ?
C21 C20 C25 C24 0.8(4) . . . . ?
C22 C24 C25 C20 0.6(4) . . . . ?
C23 C22 C24 C25 -1.4(4) . . . . ?
C24 C22 C23 C21 0.7(4) . . . . ?
C25 C20 C21 C23 -1.4(4) . . . . ?
C26 C22 C23 C21 -177.8(3) . . . . ?
C26 C22 C24 C25 177.1(3) . . . . ?

_olex2_date_sample_data_collection 2017-01-12
_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_sunhy_0509
_database_code_depnum_ccdc_archive 'CCDC 1539459'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_audit_creation_date             2016-05-11
_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 H22 O6'
_chemical_formula_sum            'C18 H22 O6'
_chemical_formula_weight         334.36
_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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.9279(6)
_cell_length_b                   10.0249(7)
_cell_length_c                   10.8557(10)
_cell_angle_alpha                115.731(8)
_cell_angle_beta                 104.925(7)
_cell_angle_gamma                90.322(6)
_cell_volume                     838.00(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6820
_cell_measurement_theta_min      3.9320
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5535
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         3.51
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -51.00   32.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -19.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00   24.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   54.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -99.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega   -4.00   22.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00   42.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -57.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
  6 omega  -26.00   33.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -57.0000   90.0000 59
;
_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      -0.0346811000
_diffrn_orient_matrix_UB_12      -0.0046339000
_diffrn_orient_matrix_UB_13      -0.0685623000
_diffrn_orient_matrix_UB_21      -0.0255750000
_diffrn_orient_matrix_UB_22      -0.0771535000
_diffrn_orient_matrix_UB_23      -0.0269431000
_diffrn_orient_matrix_UB_31      -0.0709141000
_diffrn_orient_matrix_UB_32      0.0175785000
_diffrn_orient_matrix_UB_33      0.0176645000
_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'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2389
_reflns_number_total             3290
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.151
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0352P)²+0.3160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.77833(17) 0.27714(16) 0.15197(17) 0.0537(4) Uani 1 d . . .
O2 O 1.07296(19) -0.0778(2) 0.2436(2) 0.0744(5) Uani 1 d . . .
O3 O 0.46403(18) 0.10033(17) 0.37975(17) 0.0572(4) Uani 1 d . . .
O4 O 0.55428(16) 0.35984(13) 0.33393(13) 0.0428(3) Uani 1 d . . .
O5 O 0.26243(17) 0.47469(18) 0.21692(18) 0.0639(5) Uani 1 d . . .
O6 O 0.6988(2) 0.6208(2) 0.2423(2) 0.0809(6) Uani 1 d . . .
C1 C 0.7975(2) 0.1686(2) 0.1971(2) 0.0403(5) Uani 1 d . . .
C2 C 0.9278(2) 0.0957(2) 0.1991(2) 0.0490(5) Uani 1 d . . .
H2 H 1.0076 0.1187 0.1679 0.059 Uiso 1 calc . . R
C3 C 0.9397(2) -0.0119(2) 0.2476(2) 0.0495(5) Uani 1 d . . .
C4 C 0.8236(2) -0.0441(2) 0.2965(2) 0.0484(5) Uani 1 d . . .
H4 H 0.8333 -0.1141 0.3318 0.058 Uiso 1 calc . . R
C5 C 0.6911(2) 0.0291(2) 0.2928(2) 0.0405(5) Uani 1 d . . .
C6 C 0.5653(3) -0.0103(2) 0.3455(3) 0.0551(6) Uani 1 d . . .
H6A H 0.5042 -0.1047 0.2725 0.066 Uiso 1 calc . . R
H6B H 0.6139 -0.0235 0.4296 0.066 Uiso 1 calc . . R
C7 C 0.4019(2) 0.1254(2) 0.2596(2) 0.0498(5) Uani 1 d . . .
H7A H 0.3176 0.1856 0.2753 0.060 Uiso 1 calc . . R
H7B H 0.3579 0.0303 0.1769 0.060 Uiso 1 calc . . R
C8 C 0.5228(2) 0.20394(19) 0.2279(2) 0.0377(4) Uani 1 d . . .
C9 C 0.6731(2) 0.13341(19) 0.24054(19) 0.0348(4) Uani 1 d . . .
C10 C 0.4495(2) 0.2049(2) 0.0840(2) 0.0460(5) Uani 1 d . . .
H10A H 0.5067 0.1501 0.0168 0.055 Uiso 1 calc . . R
H10B H 0.3417 0.1575 0.0447 0.055 Uiso 1 calc . . R
C11 C 0.4567(2) 0.3672(2) 0.1095(2) 0.0431(5) Uani 1 d . . .
H11 H 0.5193 0.3863 0.0553 0.052 Uiso 1 calc . . R
C12 C 0.2985(3) 0.4219(3) 0.0849(3) 0.0653(7) Uani 1 d . . .
H12A H 0.3037 0.5017 0.0577 0.078 Uiso 1 calc . . R
H12B H 0.2197 0.3410 0.0099 0.078 Uiso 1 calc . . R
C13 C 0.4050(3) 0.5565(2) 0.3199(2) 0.0512(5) Uani 1 d . . .
H13A H 0.4040 0.5716 0.4142 0.061 Uiso 1 calc . . R
H13B H 0.4230 0.6532 0.3222 0.061 Uiso 1 calc . . R
C14 C 0.5316(2) 0.4603(2) 0.2719(2) 0.0386(4) Uani 1 d . . .
C15 C 0.6837(3) 0.5598(2) 0.3139(3) 0.0532(6) Uani 1 d . . .
C16 C 0.8056(3) 0.5850(3) 0.4474(3) 0.0834(9) Uani 1 d . . .
H16A H 0.7626 0.6268 0.5266 0.125 Uiso 1 calc . . GR
H16B H 0.8927 0.6529 0.4631 0.125 Uiso 1 calc . . GR
H16C H 0.8402 0.4916 0.4385 0.125 Uiso 1 calc . . GR
C17 C 0.9016(3) 0.3196(3) 0.1100(4) 0.0810(9) Uani 1 d . . .
H17A H 0.9166 0.2355 0.0288 0.122 Uiso 1 calc . . GR
H17B H 0.9964 0.3528 0.1875 0.122 Uiso 1 calc . . GR
H17C H 0.8752 0.3993 0.0852 0.122 Uiso 1 calc . . GR
C18 C 1.0925(3) -0.1911(3) 0.2897(3) 0.0820(8) Uani 1 d . . .
H18A H 1.0063 -0.2700 0.2338 0.123 Uiso 1 calc . . GR
H18B H 1.0960 -0.1495 0.3886 0.123 Uiso 1 calc . . GR
H18C H 1.1884 -0.2304 0.2778 0.123 Uiso 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 1.370(2) . ?
O1 C17 1.422(2) . ?
O2 C3 1.366(2) . ?
O2 C18 1.423(3) . ?
O3 C6 1.419(3) . ?
O3 C7 1.409(3) . ?
O4 C8 1.453(2) . ?
O4 C14 1.424(2) . ?
O5 C12 1.421(3) . ?
O5 C13 1.415(3) . ?
O6 C15 1.210(3) . ?
C1 C2 1.378(3) . ?
C1 C9 1.411(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(3) . ?
C3 C4 1.374(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(3) . ?
C5 C6 1.505(3) . ?
C5 C9 1.383(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.523(3) . ?
C8 C9 1.522(3) . ?
C8 C10 1.535(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.525(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.519(3) . ?
C11 C14 1.544(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.536(3) . ?
C14 C15 1.522(3) . ?
C15 C16 1.488(3) . ?
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 . ?

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 C17 118.08(17) . . ?
C3 O2 C18 118.10(19) . . ?
C7 O3 C6 108.58(16) . . ?
C14 O4 C8 112.87(14) . . ?
C13 O5 C12 103.81(17) . . ?
O1 C1 C2 123.08(17) . . ?
O1 C1 C9 115.61(17) . . ?
C2 C1 C9 121.31(18) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.79(18) . . ?
C3 C2 H2 120.1 . . ?
O2 C3 C2 114.80(19) . . ?
O2 C3 C4 124.9(2) . . ?
C4 C3 C2 120.32(19) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.56(19) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 118.14(18) . . ?
C9 C5 C4 121.61(18) . . ?
C9 C5 C6 120.24(18) . . ?
O3 C6 C5 112.68(16) . . ?
O3 C6 H6A 109.1 . . ?
O3 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
O3 C7 H7A 108.9 . . ?
O3 C7 H7B 108.9 . . ?
O3 C7 C8 113.19(17) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
O4 C8 C7 107.66(15) . . ?
O4 C8 C9 109.23(14) . . ?
O4 C8 C10 105.58(14) . . ?
C7 C8 C10 108.77(16) . . ?
C9 C8 C7 109.43(16) . . ?
C9 C8 C10 115.84(15) . . ?
C1 C9 C8 121.93(17) . . ?
C5 C9 C1 117.30(17) . . ?
C5 C9 C8 120.75(16) . . ?
C8 C10 H10A 110.1 . . ?
C8 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 C8 107.96(15) . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C10 C11 H11 111.3 . . ?
C10 C11 C14 104.97(15) . . ?
C12 C11 C10 114.70(18) . . ?
C12 C11 H11 111.3 . . ?
C12 C11 C14 102.86(16) . . ?
C14 C11 H11 111.3 . . ?
O5 C12 C11 105.77(18) . . ?
O5 C12 H12A 110.6 . . ?
O5 C12 H12B 110.6 . . ?
C11 C12 H12A 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
O5 C13 H13A 110.7 . . ?
O5 C13 H13B 110.7 . . ?
O5 C13 C14 105.08(16) . . ?
H13A C13 H13B 108.8 . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
O4 C14 C11 107.89(14) . . ?
O4 C14 C13 109.81(15) . . ?
O4 C14 C15 110.73(16) . . ?
C13 C14 C11 103.18(16) . . ?
C15 C14 C11 114.89(17) . . ?
C15 C14 C13 110.03(16) . . ?
O6 C15 C14 119.4(2) . . ?
O6 C15 C16 122.3(2) . . ?
C16 C15 C14 118.2(2) . . ?
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 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 179.33(19) . . . . ?
O1 C1 C9 C5 -177.18(17) . . . . ?
O1 C1 C9 C8 4.1(3) . . . . ?
O2 C3 C4 C5 -178.8(2) . . . . ?
O3 C7 C8 O4 -74.3(2) . . . . ?
O3 C7 C8 C9 44.3(2) . . . . ?
O3 C7 C8 C10 171.76(16) . . . . ?
O4 C8 C9 C1 -71.7(2) . . . . ?
O4 C8 C9 C5 109.66(18) . . . . ?
O4 C8 C10 C11 6.1(2) . . . . ?
O4 C14 C15 O6 159.42(19) . . . . ?
O4 C14 C15 C16 -23.9(3) . . . . ?
O5 C13 C14 O4 -89.49(19) . . . . ?
O5 C13 C14 C11 25.3(2) . . . . ?
O5 C13 C14 C15 148.39(18) . . . . ?
C1 C2 C3 O2 179.4(2) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C2 C1 C9 C5 3.6(3) . . . . ?
C2 C1 C9 C8 -175.06(18) . . . . ?
C2 C3 C4 C5 2.0(3) . . . . ?
C3 C4 C5 C6 179.2(2) . . . . ?
C3 C4 C5 C9 0.2(3) . . . . ?
C4 C5 C6 O3 161.01(19) . . . . ?
C4 C5 C9 C1 -3.0(3) . . . . ?
C4 C5 C9 C8 175.74(18) . . . . ?
C6 O3 C7 C8 -69.8(2) . . . . ?
C6 C5 C9 C1 178.08(18) . . . . ?
C6 C5 C9 C8 -3.2(3) . . . . ?
C7 O3 C6 C5 55.0(2) . . . . ?
C7 C8 C9 C1 170.66(17) . . . . ?
C7 C8 C9 C5 -8.0(2) . . . . ?
C7 C8 C10 C11 121.44(17) . . . . ?
C8 O4 C14 C11 8.2(2) . . . . ?
C8 O4 C14 C13 119.97(17) . . . . ?
C8 O4 C14 C15 -118.32(17) . . . . ?
C8 C10 C11 C12 -113.65(19) . . . . ?
C8 C10 C11 C14 -1.5(2) . . . . ?
C9 C1 C2 C3 -1.5(3) . . . . ?
C9 C5 C6 O3 -20.0(3) . . . . ?
C9 C8 C10 C11 -114.86(17) . . . . ?
C10 C8 C9 C1 47.3(2) . . . . ?
C10 C8 C9 C5 -131.33(18) . . . . ?
C10 C11 C12 O5 87.5(2) . . . . ?
C10 C11 C14 O4 -3.8(2) . . . . ?
C10 C11 C14 C13 -119.97(17) . . . . ?
C10 C11 C14 C15 120.26(18) . . . . ?
C11 C14 C15 O6 36.9(3) . . . . ?
C11 C14 C15 C16 -146.4(2) . . . . ?
C12 O5 C13 C14 -42.7(2) . . . . ?
C12 C11 C14 O4 116.54(18) . . . . ?
C12 C11 C14 C13 0.4(2) . . . . ?
C12 C11 C14 C15 -119.42(19) . . . . ?
C13 O5 C12 C11 43.4(2) . . . . ?
C13 C14 C15 O6 -79.0(3) . . . . ?
C13 C14 C15 C16 97.7(2) . . . . ?
C14 O4 C8 C7 -125.06(17) . . . . ?
C14 O4 C8 C9 116.21(16) . . . . ?
C14 O4 C8 C10 -9.00(19) . . . . ?
C14 C11 C12 O5 -25.9(2) . . . . ?
C17 O1 C1 C2 -2.2(3) . . . . ?
C17 O1 C1 C9 178.6(2) . . . . ?
C18 O2 C3 C2 -179.1(2) . . . . ?
C18 O2 C3 C4 1.8(4) . . . . ?

_olex2_date_sample_data_collection 2016-05-09
_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_sunhy_1107_1
_database_code_depnum_ccdc_archive 'CCDC 1547616'
_audit_update_record             
;
2017-05-03 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_audit_creation_date             2016-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H24 O6'
_chemical_formula_sum            'C19 H23 O6'
_chemical_formula_weight         347.37
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.9908(5)
_cell_length_b                   12.2284(10)
_cell_length_c                   23.731(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1738.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.5110
_cell_measurement_theta_min      3.8120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6722
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.332
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -102.00  -76.50   1.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  178.0000  150.0000 17

#__ type_ start__ end____ width___ exp.time_
  2 omega  -36.00   87.00   1.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   19.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   10.00   1.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000  -90.0000 18

#__ type_ start__ end____ width___ exp.time_
  4 omega  -39.00   27.00   1.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -77.0000 -150.0000 44
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0000962000
_diffrn_orient_matrix_UB_12      -0.0211474000
_diffrn_orient_matrix_UB_13      -0.0278360000
_diffrn_orient_matrix_UB_21      0.0330254000
_diffrn_orient_matrix_UB_22      -0.0518261000
_diffrn_orient_matrix_UB_23      0.0104974000
_diffrn_orient_matrix_UB_31      -0.1137147000
_diffrn_orient_matrix_UB_32      -0.0150997000
_diffrn_orient_matrix_UB_33      0.0030012000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1925
_reflns_number_total             3428
_reflns_odcompleteness_completeness 99.81
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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         0.279
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      0.991
_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)+(0.0797P)²+0.4978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1997
_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:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C9(H9A,H9B), C12(H12A,H12B), C17(H17A,H17B), C18(H18A,H18B),
 C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C)
;
_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 0.4509(4) 0.34254(19) 0.01035(9) 0.0457(6) Uani 1 1 d . . . . .
O2 O -0.1574(4) -0.01679(19) 0.08810(12) 0.0601(8) Uani 1 1 d . . . . .
O3 O -0.0657(4) 0.33617(17) 0.17678(9) 0.0442(6) Uani 1 1 d . . . . .
O4 O 0.3302(3) 0.43662(17) 0.15283(9) 0.0348(5) Uani 1 1 d . . . . .
O5 O -0.0281(4) 0.5790(2) 0.24017(12) 0.0642(8) Uani 1 1 d . . . . .
O6 O 0.3202(4) 0.7344(2) 0.15646(14) 0.0668(8) Uani 1 1 d . . . . .
C1 C 0.4015(6) 0.2298(3) 0.01726(15) 0.0479(9) Uani 1 1 d . . . . .
H1A H 0.5352 0.1922 0.0298 0.057 Uiso 1 1 calc R . . . .
H1B H 0.3594 0.1994 -0.0190 0.057 Uiso 1 1 calc R . . . .
C2 C 0.2173(5) 0.2085(3) 0.05874(13) 0.0370(8) Uani 1 1 d . . . . .
C3 C 0.1100(5) 0.1078(3) 0.05671(15) 0.0433(8) Uani 1 1 d . . . . .
H3 H 0.1518 0.0565 0.0297 0.052 Uiso 1 1 calc R . . . .
C4 C -0.0568(5) 0.0835(3) 0.09415(14) 0.0402(8) Uani 1 1 d . . . . .
C5 C -0.1169(5) 0.1583(2) 0.13566(13) 0.0360(7) Uani 1 1 d . . . . .
H5 H -0.2272 0.1411 0.1618 0.043 Uiso 1 1 calc R . . . .
C6 C -0.0103(5) 0.2588(2) 0.13750(12) 0.0321(7) Uani 1 1 d . . . . .
C7 C 0.1590(5) 0.2869(2) 0.09904(13) 0.0317(7) Uani 1 1 d . . . . .
C8 C 0.2684(5) 0.3995(2) 0.09649(12) 0.0317(7) Uani 1 1 d . . . . .
C9 C 0.4871(5) 0.3906(3) 0.06396(14) 0.0411(8) Uani 1 1 d . . . . .
H9A H 0.5513 0.4628 0.0592 0.049 Uiso 1 1 calc R . . . .
H9B H 0.5921 0.3464 0.0852 0.049 Uiso 1 1 calc R . . . .
C10 C -0.3422(6) -0.0419(3) 0.12324(19) 0.0654(12) Uani 1 1 d . . . . .
H10A H -0.4637 0.0065 0.1147 0.098 Uiso 1 1 calc GR . . . .
H10B H -0.3001 -0.0330 0.1620 0.098 Uiso 1 1 calc GR . . . .
H10C H -0.3878 -0.1161 0.1168 0.098 Uiso 1 1 calc GR . . . .
C11 C -0.2259(6) 0.3089(3) 0.21907(15) 0.0486(9) Uani 1 1 d . . . . .
H11A H -0.3663 0.2925 0.2015 0.073 Uiso 1 1 calc GR . . . .
H11B H -0.2439 0.3696 0.2443 0.073 Uiso 1 1 calc GR . . . .
H11C H -0.1750 0.2463 0.2398 0.073 Uiso 1 1 calc GR . . . .
C12 C 0.1157(5) 0.4890(3) 0.07213(14) 0.0383(8) Uani 1 1 d . . . . .
H12A H 0.1977 0.5354 0.0462 0.046 Uiso 1 1 calc R . . . .
H12B H -0.0096 0.4568 0.0523 0.046 Uiso 1 1 calc R . . . .
C13 C 0.0347(5) 0.5550(3) 0.12313(14) 0.0373(8) Uani 1 1 d . . . . .
H13 H -0.0986 0.5190 0.1382 0.045 Uiso 1 1 calc R . . . .
C14 C 0.2239(5) 0.5395(2) 0.16520(14) 0.0362(8) Uani 1 1 d . . . . .
C15 C 0.1463(6) 0.5358(3) 0.22645(15) 0.0437(8) Uani 1 1 d . . . . .
C16 C 0.2898(6) 0.4774(4) 0.26846(16) 0.0630(12) Uani 1 1 d . . . . .
H16A H 0.2584 0.5045 0.3056 0.095 Uiso 1 1 calc GR . . . .
H16B H 0.4441 0.4897 0.2597 0.095 Uiso 1 1 calc GR . . . .
H16C H 0.2587 0.4004 0.2671 0.095 Uiso 1 1 calc GR . . . .
C17 C 0.4056(5) 0.6282(3) 0.15801(18) 0.0547(10) Uani 1 1 d . . . . .
H17A H 0.5107 0.6226 0.1890 0.066 Uiso 1 1 calc R . . . .
H17B H 0.4867 0.6144 0.1234 0.066 Uiso 1 1 calc R . . . .
C18 C 0.1827(6) 0.7471(3) 0.1075(2) 0.0665(12) Uani 1 1 d . . . . .
H18A H 0.2670 0.7275 0.0741 0.080 Uiso 1 1 calc R . . . .
H18B H 0.1373 0.8230 0.1040 0.080 Uiso 1 1 calc R . . . .
C19 C -0.0227(6) 0.6749(3) 0.11208(17) 0.0516(10) Uani 1 1 d . . . . .
H19A H -0.1075 0.6800 0.0774 0.062 Uiso 1 1 calc R . . . .
H19B H -0.1165 0.7016 0.1424 0.062 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 C1 1.420(4) . ?
O1 C9 1.418(4) . ?
O2 C4 1.374(4) . ?
O2 C10 1.420(4) . ?
O3 C6 1.369(3) . ?
O3 C11 1.428(3) . ?
O4 C8 1.460(4) . ?
O4 C14 1.440(3) . ?
O5 C15 1.215(4) . ?
O6 C17 1.396(4) . ?
O6 C18 1.433(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.501(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.399(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(4) . ?
C4 C5 1.392(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(4) . ?
C6 C7 1.407(4) . ?
C7 C8 1.526(4) . ?
C8 C9 1.525(4) . ?
C8 C12 1.540(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.533(4) . ?
C13 H13 0.9800 . ?
C13 C14 1.522(5) . ?
C13 C19 1.528(4) . ?
C14 C15 1.527(5) . ?
C14 C17 1.547(4) . ?
C15 C16 1.498(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.519(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O1 C1 109.3(3) . . ?
C4 O2 C10 118.3(3) . . ?
C6 O3 C11 118.7(2) . . ?
C14 O4 C8 110.3(2) . . ?
C17 O6 C18 109.5(3) . . ?
O1 C1 H1A 108.9 . . ?
O1 C1 H1B 108.9 . . ?
O1 C1 C2 113.4(3) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C7 121.0(3) . . ?
C7 C2 C1 120.8(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
O2 C4 C3 116.5(3) . . ?
O2 C4 C5 123.2(3) . . ?
C3 C4 C5 120.4(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.5 . . ?
O3 C6 C5 121.5(2) . . ?
O3 C6 C7 116.6(3) . . ?
C5 C6 C7 121.9(3) . . ?
C2 C7 C6 117.1(3) . . ?
C2 C7 C8 119.0(2) . . ?
C6 C7 C8 123.8(3) . . ?
O4 C8 C7 110.7(2) . . ?
O4 C8 C9 105.5(2) . . ?
O4 C8 C12 105.8(2) . . ?
C7 C8 C12 113.7(2) . . ?
C9 C8 C7 109.0(2) . . ?
C9 C8 C12 111.8(3) . . ?
O1 C9 C8 110.6(3) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 110.7 . . ?
C8 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C13 C12 C8 105.4(3) . . ?
C13 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
C12 C13 H13 108.1 . . ?
C14 C13 C12 102.5(2) . . ?
C14 C13 H13 108.1 . . ?
C14 C13 C19 113.6(3) . . ?
C19 C13 C12 116.1(3) . . ?
C19 C13 H13 108.1 . . ?
O4 C14 C13 107.7(3) . . ?
O4 C14 C15 107.6(3) . . ?
O4 C14 C17 106.2(2) . . ?
C13 C14 C15 113.7(3) . . ?
C13 C14 C17 111.3(3) . . ?
C15 C14 C17 109.9(3) . . ?
O5 C15 C14 120.3(3) . . ?
O5 C15 C16 121.5(3) . . ?
C16 C15 C14 118.2(3) . . ?
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 . . ?
O6 C17 C14 113.4(3) . . ?
O6 C17 H17A 108.9 . . ?
O6 C17 H17B 108.9 . . ?
C14 C17 H17A 108.9 . . ?
C14 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
O6 C18 H18A 109.6 . . ?
O6 C18 H18B 109.6 . . ?
O6 C18 C19 110.2(3) . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C13 C19 H19A 109.0 . . ?
C13 C19 H19B 109.0 . . ?
C18 C19 C13 112.8(3) . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?

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 161.0(3) . . . . ?
O1 C1 C2 C7 -20.3(5) . . . . ?
O2 C4 C5 C6 -178.2(3) . . . . ?
O3 C6 C7 C2 179.9(3) . . . . ?
O3 C6 C7 C8 -4.5(4) . . . . ?
O4 C8 C9 O1 173.1(2) . . . . ?
O4 C8 C12 C13 -18.6(3) . . . . ?
O4 C14 C15 O5 -143.6(3) . . . . ?
O4 C14 C15 C16 36.1(4) . . . . ?
O4 C14 C17 O6 166.9(3) . . . . ?
O6 C18 C19 C13 -54.1(4) . . . . ?
C1 O1 C9 C8 -71.2(3) . . . . ?
C1 C2 C3 C4 179.0(3) . . . . ?
C1 C2 C7 C6 -177.9(3) . . . . ?
C1 C2 C7 C8 6.3(5) . . . . ?
C2 C3 C4 O2 178.4(3) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C2 C7 C8 O4 -137.7(3) . . . . ?
C2 C7 C8 C9 -22.0(4) . . . . ?
C2 C7 C8 C12 103.4(3) . . . . ?
C3 C2 C7 C6 0.7(5) . . . . ?
C3 C2 C7 C8 -175.1(3) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C4 C5 C6 O3 178.8(3) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C5 C6 C7 C2 -0.5(5) . . . . ?
C5 C6 C7 C8 175.1(3) . . . . ?
C6 C7 C8 O4 46.9(4) . . . . ?
C6 C7 C8 C9 162.5(3) . . . . ?
C6 C7 C8 C12 -72.1(4) . . . . ?
C7 C2 C3 C4 0.4(5) . . . . ?
C7 C8 C9 O1 54.2(3) . . . . ?
C7 C8 C12 C13 103.1(3) . . . . ?
C8 O4 C14 C13 16.6(3) . . . . ?
C8 O4 C14 C15 139.6(2) . . . . ?
C8 O4 C14 C17 -102.8(3) . . . . ?
C8 C12 C13 C14 27.5(3) . . . . ?
C8 C12 C13 C19 151.9(3) . . . . ?
C9 O1 C1 C2 51.8(4) . . . . ?
C9 C8 C12 C13 -133.0(3) . . . . ?
C10 O2 C4 C3 -175.3(3) . . . . ?
C10 O2 C4 C5 4.8(5) . . . . ?
C11 O3 C6 C5 4.5(4) . . . . ?
C11 O3 C6 C7 -175.9(3) . . . . ?
C12 C8 C9 O1 -72.3(3) . . . . ?
C12 C13 C14 O4 -27.3(3) . . . . ?
C12 C13 C14 C15 -146.5(3) . . . . ?
C12 C13 C14 C17 88.8(3) . . . . ?
C12 C13 C19 C18 -77.6(4) . . . . ?
C13 C14 C15 O5 -24.3(4) . . . . ?
C13 C14 C15 C16 155.4(3) . . . . ?
C13 C14 C17 O6 49.8(4) . . . . ?
C14 O4 C8 C7 -122.2(2) . . . . ?
C14 O4 C8 C9 120.1(2) . . . . ?
C14 O4 C8 C12 1.4(3) . . . . ?
C14 C13 C19 C18 40.9(4) . . . . ?
C15 C14 C17 O6 -77.0(4) . . . . ?
C17 O6 C18 C19 65.9(4) . . . . ?
C17 C14 C15 O5 101.2(4) . . . . ?
C17 C14 C15 C16 -79.1(4) . . . . ?
C18 O6 C17 C14 -64.5(4) . . . . ?
C19 C13 C14 O4 -153.4(2) . . . . ?
C19 C13 C14 C15 87.4(3) . . . . ?
C19 C13 C14 C17 -37.3(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-11-07
_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_sunhy_1216
_database_code_depnum_ccdc_archive 'CCDC 1539474'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_audit_creation_date             2016-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H33 N O7 S'
_chemical_formula_sum            'C27 H33 N O7 S'
_chemical_formula_weight         515.60
_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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.7047(6)
_cell_length_b                   15.4463(7)
_cell_length_c                   24.0895(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.806(4)
_cell_angle_gamma                90.00
_cell_volume                     5052.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1662
_cell_measurement_temperature    290.74(10)
_cell_measurement_theta_max      23.4310
_cell_measurement_theta_min      3.6690
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79692
_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_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11127
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.40
_diffrn_ambient_temperature      290.74(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.8982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -14.00   12.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  -99.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   56.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -77.0000  -30.0000 106

#__ type_ start__ end____ width___ exp.time_
  3 omega   53.00   89.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   89.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -19.0000 -180.0000 100
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0030337000
_diffrn_orient_matrix_UB_12      0.0131535000
_diffrn_orient_matrix_UB_13      -0.0283988000
_diffrn_orient_matrix_UB_21      0.0401352000
_diffrn_orient_matrix_UB_22      0.0286711000
_diffrn_orient_matrix_UB_23      0.0072458000
_diffrn_orient_matrix_UB_31      0.0333096000
_diffrn_orient_matrix_UB_32      -0.0333464000
_diffrn_orient_matrix_UB_33      -0.0049806000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2958
_reflns_number_total             4967
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0293P)²+1.0822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1244
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C20(H20), C21(H21), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.31540(6) -0.00050(5) 0.26670(3) 0.0431(2) Uani 1 d . . .
O1 O 0.51105(13) 0.15745(11) 0.42583(8) 0.0399(5) Uani 1 d . . .
O2 O 0.61403(17) 0.11170(13) 0.53463(9) 0.0551(6) Uani 1 d . . .
O3 O 0.39106(16) 0.25725(14) 0.30339(9) 0.0578(6) Uani 1 d . . .
O4 O 0.72226(17) 0.49533(13) 0.54009(9) 0.0581(6) Uani 1 d . . .
O5 O 0.46723(15) 0.35661(12) 0.41923(9) 0.0509(6) Uani 1 d . . .
O6 O 0.38021(16) 0.03598(12) 0.23109(8) 0.0513(6) Uani 1 d . . .
O7 O 0.21217(15) -0.00432(13) 0.24773(9) 0.0619(7) Uani 1 d . . .
N1 N 0.32858(17) 0.05578(14) 0.32440(10) 0.0401(6) Uani 1 d . . .
C0AA C 0.4548(2) 0.22797(18) 0.33769(12) 0.0391(7) Uani 1 d . . .
C1 C 0.4281(2) 0.07403(17) 0.35189(12) 0.0386(7) Uani 1 d . . .
H1A H 0.4735 0.0746 0.3243 0.046 Uiso 1 calc . . R
H1B H 0.4488 0.0290 0.3790 0.046 Uiso 1 calc . . R
C2 C 0.4302(2) 0.16270(17) 0.38168(11) 0.0343(7) Uani 1 d . . .
C2AA C 0.5561(2) 0.27468(18) 0.49198(12) 0.0383(7) Uani 1 d . . .
C3 C 0.3357(2) 0.17691(18) 0.41064(12) 0.0397(7) Uani 1 d . . .
C4 C 0.2912(2) 0.08759(19) 0.41875(13) 0.0498(9) Uani 1 d . . .
H4A H 0.3398 0.0523 0.4415 0.060 Uiso 1 calc . . R
H4B H 0.2353 0.0944 0.4391 0.060 Uiso 1 calc . . R
C5 C 0.2576(2) 0.0404(2) 0.36411(14) 0.0540(9) Uani 1 d . . .
H5A H 0.2529 -0.0212 0.3712 0.065 Uiso 1 calc . . R
H5B H 0.1930 0.0610 0.3482 0.065 Uiso 1 calc . . R
C6 C 0.3780(2) 0.21541(19) 0.46797(12) 0.0444(8) Uani 1 d . . .
H6A H 0.3662 0.2773 0.4683 0.053 Uiso 1 calc . . R
H6B H 0.3466 0.1890 0.4975 0.053 Uiso 1 calc . . R
C7 C 0.4891(2) 0.19708(18) 0.47738(12) 0.0398(7) Uani 1 d . . .
C8 C 0.5126(3) 0.12913(19) 0.52354(13) 0.0506(9) Uani 1 d . . .
H8A H 0.4896 0.1496 0.5575 0.061 Uiso 1 calc . . R
H8B H 0.4777 0.0760 0.5123 0.061 Uiso 1 calc . . R
C9 C 0.6645(2) 0.18389(19) 0.56153(13) 0.0510(9) Uani 1 d . . .
H9A H 0.7348 0.1753 0.5624 0.061 Uiso 1 calc . . R
H9B H 0.6510 0.1864 0.6000 0.061 Uiso 1 calc . . R
C10 C 0.6362(2) 0.26935(19) 0.53351(12) 0.0398(7) Uani 1 d . . .
C11 C 0.6945(2) 0.34118(19) 0.55088(13) 0.0462(8) Uani 1 d . . .
H11 H 0.7470 0.3359 0.5795 0.055 Uiso 1 calc . . R
C12 C 0.6735(2) 0.4196(2) 0.52527(13) 0.0430(8) Uani 1 d . . .
C13 C 0.5976(2) 0.42656(19) 0.48102(13) 0.0449(8) Uani 1 d . . .
H13 H 0.5850 0.4794 0.4629 0.054 Uiso 1 calc . . R
C14 C 0.5412(2) 0.35547(19) 0.46398(12) 0.0403(7) Uani 1 d . . .
C15 C 0.2567(2) 0.23662(19) 0.38079(14) 0.0530(9) Uani 1 d . . .
H15A H 0.2836 0.2936 0.3779 0.079 Uiso 1 calc . . GR
H15B H 0.2020 0.2393 0.4018 0.079 Uiso 1 calc . . GR
H15C H 0.2348 0.2145 0.3440 0.079 Uiso 1 calc . . GR
C16 C 0.5620(2) 0.2445(2) 0.33423(14) 0.0536(9) Uani 1 d . . .
H16A H 0.5942 0.2630 0.3701 0.080 Uiso 1 calc . . GR
H16B H 0.5680 0.2887 0.3069 0.080 Uiso 1 calc . . GR
H16C H 0.5922 0.1922 0.3234 0.080 Uiso 1 calc . . GR
C17 C 0.8001(3) 0.4930(2) 0.58585(16) 0.0722(11) Uani 1 d . . .
H17A H 0.8527 0.4575 0.5761 0.108 Uiso 1 calc . . GR
H17B H 0.7759 0.4694 0.6182 0.108 Uiso 1 calc . . GR
H17C H 0.8240 0.5507 0.5940 0.108 Uiso 1 calc . . GR
C18 C 0.4571(3) 0.43264(19) 0.38525(13) 0.0609(10) Uani 1 d . . .
H18A H 0.4061 0.4239 0.3543 0.091 Uiso 1 calc . . GR
H18B H 0.5182 0.4443 0.3713 0.091 Uiso 1 calc . . GR
H18C H 0.4402 0.4808 0.4072 0.091 Uiso 1 calc . . GR
C19 C 0.3563(2) -0.10630(17) 0.28426(11) 0.0355(7) Uani 1 d . . .
C20 C 0.2921(2) -0.17557(19) 0.27641(12) 0.0453(8) Uani 1 d . . .
H20 H 0.2261 -0.1665 0.2627 0.054 Uiso 1 calc . . R
C21 C 0.3267(2) -0.25887(19) 0.28912(13) 0.0483(8) Uani 1 d . . .
H21 H 0.2837 -0.3055 0.2828 0.058 Uiso 1 calc . . R
C22 C 0.4231(2) -0.27349(18) 0.31084(13) 0.0446(8) Uani 1 d . . .
C23 C 0.4866(2) -0.20347(18) 0.31871(12) 0.0442(8) Uani 1 d . . .
H23 H 0.5522 -0.2127 0.3332 0.053 Uiso 1 calc . . R
C24 C 0.4548(2) -0.12031(18) 0.30563(12) 0.0401(7) Uani 1 d . . .
H24 H 0.4985 -0.0741 0.3110 0.048 Uiso 1 calc . . R
C25 C 0.4601(3) -0.36334(19) 0.32590(16) 0.0717(11) Uani 1 d . . .
H25A H 0.4754 -0.3681 0.3659 0.108 Uiso 1 calc . . GR
H25B H 0.5183 -0.3744 0.3089 0.108 Uiso 1 calc . . GR
H25C H 0.4103 -0.4048 0.3125 0.108 Uiso 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
S1 O6 1.432(2) . ?
S1 O7 1.428(2) . ?
S1 N1 1.629(2) . ?
S1 C19 1.761(3) . ?
O1 C2 1.430(3) . ?
O1 C7 1.452(3) . ?
O2 C8 1.405(4) . ?
O2 C9 1.421(3) . ?
O3 C0AA 1.205(3) . ?
O4 C12 1.370(3) . ?
O4 C17 1.426(4) . ?
O5 C14 1.376(3) . ?
O5 C18 1.427(3) . ?
N1 C1 1.460(3) . ?
N1 C5 1.473(3) . ?
C0AA C2 1.533(4) . ?
C0AA C16 1.505(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.545(4) . ?
C2 C3 1.567(4) . ?
C2AA C7 1.522(4) . ?
C2AA C10 1.383(4) . ?
C2AA C14 1.420(4) . ?
C3 C4 1.532(4) . ?
C3 C6 1.542(4) . ?
C3 C15 1.526(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.520(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.535(4) . ?
C7 C8 1.531(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.509(4) . ?
C10 C11 1.398(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(4) . ?
C12 C13 1.388(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.382(4) . ?
C19 C24 1.394(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(4) . ?
C22 C23 1.385(4) . ?
C22 C25 1.505(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(4) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O6 S1 N1 107.18(12) . . ?
O6 S1 C19 107.82(13) . . ?
O7 S1 O6 119.54(14) . . ?
O7 S1 N1 106.58(13) . . ?
O7 S1 C19 107.94(13) . . ?
N1 S1 C19 107.19(13) . . ?
C2 O1 C7 112.49(19) . . ?
C8 O2 C9 110.1(2) . . ?
C12 O4 C17 117.9(3) . . ?
C14 O5 C18 117.6(2) . . ?
C1 N1 S1 118.59(18) . . ?
C1 N1 C5 113.2(2) . . ?
C5 N1 S1 117.5(2) . . ?
O3 C0AA C2 120.9(3) . . ?
O3 C0AA C16 121.3(3) . . ?
C16 C0AA C2 117.2(3) . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 109.8(2) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
O1 C2 C0AA 109.3(2) . . ?
O1 C2 C1 105.0(2) . . ?
O1 C2 C3 106.3(2) . . ?
C0AA C2 C1 104.7(2) . . ?
C0AA C2 C3 119.2(2) . . ?
C1 C2 C3 111.5(2) . . ?
C10 C2AA C7 121.0(3) . . ?
C10 C2AA C14 116.4(3) . . ?
C14 C2AA C7 122.6(3) . . ?
C4 C3 C2 107.4(2) . . ?
C4 C3 C6 109.9(2) . . ?
C6 C3 C2 102.7(2) . . ?
C15 C3 C2 116.8(2) . . ?
C15 C3 C4 109.5(2) . . ?
C15 C3 C6 110.2(2) . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.6(2) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
N1 C5 C4 109.6(2) . . ?
N1 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C3 C6 H6A 110.1 . . ?
C3 C6 H6B 110.1 . . ?
H6A C6 H6B 108.5 . . ?
C7 C6 C3 107.8(2) . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
O1 C7 C2AA 110.0(2) . . ?
O1 C7 C6 105.5(2) . . ?
O1 C7 C8 106.5(2) . . ?
C2AA C7 C6 116.4(2) . . ?
C2AA C7 C8 108.1(2) . . ?
C8 C7 C6 109.9(3) . . ?
O2 C8 C7 112.0(3) . . ?
O2 C8 H8A 109.2 . . ?
O2 C8 H8B 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O2 C9 H9A 108.8 . . ?
O2 C9 H9B 108.8 . . ?
O2 C9 C10 113.8(3) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C2AA C10 C9 120.4(3) . . ?
C2AA C10 C11 122.3(3) . . ?
C11 C10 C9 117.3(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.3 . . ?
O4 C12 C11 124.8(3) . . ?
O4 C12 C13 115.0(3) . . ?
C11 C12 C13 120.2(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
O5 C14 C2AA 115.3(3) . . ?
C13 C14 O5 123.3(3) . . ?
C13 C14 C2AA 121.4(3) . . ?
C3 C15 H15A 109.5 . . ?
C3 C15 H15B 109.5 . . ?
C3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C0AA C16 H16A 109.5 . . ?
C0AA C16 H16B 109.5 . . ?
C0AA C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 S1 120.6(2) . . ?
C20 C19 C24 119.8(3) . . ?
C24 C19 S1 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 118.6(3) . . ?
C21 C22 C25 121.3(3) . . ?
C23 C22 C25 120.1(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.3(3) . . ?
C23 C24 H24 120.4 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
S1 N1 C1 C2 147.99(19) . . . . ?
S1 N1 C5 C4 171.0(2) . . . . ?
S1 C19 C20 C21 178.2(2) . . . . ?
S1 C19 C24 C23 -179.3(2) . . . . ?
O1 C2 C3 C4 -93.3(3) . . . . ?
O1 C2 C3 C6 22.6(3) . . . . ?
O1 C2 C3 C15 143.3(2) . . . . ?
O1 C7 C8 O2 67.6(3) . . . . ?
O2 C9 C10 C2AA 10.7(4) . . . . ?
O2 C9 C10 C11 -168.7(3) . . . . ?
O3 C0AA C2 O1 -163.6(3) . . . . ?
O3 C0AA C2 C1 84.3(3) . . . . ?
O3 C0AA C2 C3 -41.2(4) . . . . ?
O4 C12 C13 C14 -177.5(3) . . . . ?
O6 S1 N1 C1 -47.9(2) . . . . ?
O6 S1 N1 C5 169.9(2) . . . . ?
O6 S1 C19 C20 -127.8(2) . . . . ?
O6 S1 C19 C24 51.4(3) . . . . ?
O7 S1 N1 C1 -176.9(2) . . . . ?
O7 S1 N1 C5 40.8(2) . . . . ?
O7 S1 C19 C20 2.6(3) . . . . ?
O7 S1 C19 C24 -178.2(2) . . . . ?
N1 S1 C19 C20 117.1(2) . . . . ?
N1 S1 C19 C24 -63.7(3) . . . . ?
N1 C1 C2 O1 154.5(2) . . . . ?
N1 C1 C2 C0AA -90.4(3) . . . . ?
N1 C1 C2 C3 39.8(3) . . . . ?
C0AA C2 C3 C4 142.8(3) . . . . ?
C0AA C2 C3 C6 -101.3(3) . . . . ?
C0AA C2 C3 C15 19.4(4) . . . . ?
C1 N1 C5 C4 26.9(3) . . . . ?
C1 C2 C3 C4 20.6(3) . . . . ?
C1 C2 C3 C6 136.5(2) . . . . ?
C1 C2 C3 C15 -102.8(3) . . . . ?
C2 O1 C7 C2AA -115.9(2) . . . . ?
C2 O1 C7 C6 10.4(3) . . . . ?
C2 O1 C7 C8 127.2(2) . . . . ?
C2 C3 C4 C5 -62.7(3) . . . . ?
C2 C3 C6 C7 -16.6(3) . . . . ?
C2AA C7 C8 O2 -50.6(3) . . . . ?
C2AA C10 C11 C12 -1.5(4) . . . . ?
C3 C4 C5 N1 38.8(3) . . . . ?
C3 C6 C7 O1 5.0(3) . . . . ?
C3 C6 C7 C2AA 127.3(2) . . . . ?
C3 C6 C7 C8 -109.5(3) . . . . ?
C4 C3 C6 C7 97.4(3) . . . . ?
C5 N1 C1 C2 -68.2(3) . . . . ?
C6 C3 C4 C5 -173.7(2) . . . . ?
C6 C7 C8 O2 -178.6(2) . . . . ?
C7 O1 C2 C0AA 108.6(2) . . . . ?
C7 O1 C2 C1 -139.6(2) . . . . ?
C7 O1 C2 C3 -21.3(3) . . . . ?
C7 C2AA C10 C9 5.8(4) . . . . ?
C7 C2AA C10 C11 -174.9(3) . . . . ?
C7 C2AA C14 O5 -5.7(4) . . . . ?
C7 C2AA C14 C13 174.5(3) . . . . ?
C8 O2 C9 C10 -47.7(3) . . . . ?
C9 O2 C8 C7 70.3(3) . . . . ?
C9 C10 C11 C12 177.9(3) . . . . ?
C10 C2AA C7 O1 -103.0(3) . . . . ?
C10 C2AA C7 C6 137.1(3) . . . . ?
C10 C2AA C7 C8 12.9(4) . . . . ?
C10 C2AA C14 O5 173.8(2) . . . . ?
C10 C2AA C14 C13 -6.1(4) . . . . ?
C10 C11 C12 O4 177.0(3) . . . . ?
C10 C11 C12 C13 -2.7(4) . . . . ?
C11 C12 C13 C14 2.2(4) . . . . ?
C12 C13 C14 O5 -177.6(3) . . . . ?
C12 C13 C14 C2AA 2.3(4) . . . . ?
C14 C2AA C7 O1 76.4(3) . . . . ?
C14 C2AA C7 C6 -43.5(4) . . . . ?
C14 C2AA C7 C8 -167.7(3) . . . . ?
C14 C2AA C10 C9 -173.6(3) . . . . ?
C14 C2AA C10 C11 5.7(4) . . . . ?
C15 C3 C4 C5 65.1(3) . . . . ?
C15 C3 C6 C7 -141.8(2) . . . . ?
C16 C0AA C2 O1 24.4(3) . . . . ?
C16 C0AA C2 C1 -87.7(3) . . . . ?
C16 C0AA C2 C3 146.8(3) . . . . ?
C17 O4 C12 C11 -0.6(4) . . . . ?
C17 O4 C12 C13 179.1(3) . . . . ?
C18 O5 C14 C2AA -172.3(2) . . . . ?
C18 O5 C14 C13 7.6(4) . . . . ?
C19 S1 N1 C1 67.7(2) . . . . ?
C19 S1 N1 C5 -74.6(2) . . . . ?
C19 C20 C21 C22 1.8(5) . . . . ?
C20 C19 C24 C23 -0.1(4) . . . . ?
C20 C21 C22 C23 -1.5(5) . . . . ?
C20 C21 C22 C25 178.5(3) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C24 C19 C20 C21 -1.0(4) . . . . ?
C25 C22 C23 C24 -179.6(3) . . . . ?

_olex2_date_sample_data_collection 2016-12-16
_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_sunhy_1108
_database_code_depnum_ccdc_archive 'CCDC 1547619'
_audit_update_record             
;
2017-05-03 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_audit_creation_date             2016-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H24 O5'
_chemical_formula_sum            'C19 H24 O5'
_chemical_formula_weight         332.38
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.981(2)
_cell_length_b                   10.331(3)
_cell_length_c                   10.885(3)
_cell_angle_alpha                66.11(3)
_cell_angle_beta                 71.31(3)
_cell_angle_gamma                87.32(2)
_cell_volume                     870.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5220
_cell_measurement_theta_min      3.7120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5319
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         3.389
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -92.00  -10.00   2.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -38.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   22.00   2.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000  -90.0000 13

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   93.00   2.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  -19.00   57.00   2.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -99.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
  5 omega  -46.00   46.00   2.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -57.0000    0.0000 46
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0127014000
_diffrn_orient_matrix_UB_12      0.0452431000
_diffrn_orient_matrix_UB_13      -0.0725323000
_diffrn_orient_matrix_UB_21      -0.0560473000
_diffrn_orient_matrix_UB_22      0.0441779000
_diffrn_orient_matrix_UB_23      0.0209827000
_diffrn_orient_matrix_UB_31      0.0609309000
_diffrn_orient_matrix_UB_32      0.0411482000
_diffrn_orient_matrix_UB_33      0.0001539000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1837
_reflns_number_total             3422
_reflns_odcompleteness_completeness 99.75
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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         0.277
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.067(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3422
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.034
_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)+(0.0443P)²+0.4217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1744
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H8AA(0.75) H8AB(0.75) H8BC(0.25) H8BD(0.25) H10A(0.75) H10B(0.75)
 H10C(0.25) H10D(0.25) C9(0.75) H9A(0.75) H9B(0.75) C9'(0.25) H9'A(0.25)
 H9'B(0.25)
4.a Ternary CH refined with riding coordinates:
 C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8AA,H8AB), C8(H8BC,H8BD), C10(H10A,H10B), C10(H10C,H10D), C11(H11A,H11B),
 C14(H14A,H14B), C15(H15A,H15B), C9(H9A,H9B), C9'(H9'A,H9'B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_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 0.2858(2) 0.7667(2) 0.3247(3) 0.0645(7) Uani 1 1 d . . . . .
O2 O 0.5622(3) 0.3979(3) 0.2305(4) 0.0966(11) Uani 1 1 d . . . . .
O3 O 0.0576(2) 0.8481(2) 0.1747(2) 0.0522(6) Uani 1 1 d . . . . .
O4 O -0.2474(3) 0.9618(3) 0.2914(3) 0.0724(8) Uani 1 1 d . . . . .
O5 O 0.1869(3) 1.0970(3) 0.2697(4) 0.0955(10) Uani 1 1 d . . . . .
C1 C 0.2963(3) 0.6550(3) 0.2858(4) 0.0503(8) Uani 1 1 d . . . . .
C2 C 0.4255(4) 0.5795(4) 0.2757(4) 0.0632(10) Uani 1 1 d . . . . .
H2 H 0.5108 0.6022 0.2966 0.076 Uiso 1 1 calc R . . . .
C3 C 0.4283(4) 0.4690(4) 0.2341(4) 0.0624(10) Uani 1 1 d . . . . .
C4 C 0.3034(4) 0.4349(4) 0.2033(4) 0.0556(9) Uani 1 1 d . . . . .
H4 H 0.3063 0.3610 0.1748 0.067 Uiso 1 1 calc R . . . .
C5 C 0.1711(3) 0.5119(3) 0.2149(3) 0.0471(8) Uani 1 1 d . . . . .
C6 C 0.1631(3) 0.6219(3) 0.2580(3) 0.0416(7) Uani 1 1 d . . . . .
C7 C 0.0168(3) 0.7010(3) 0.2793(4) 0.0468(8) Uani 1 1 d . . . . .
C8 C -0.1163(4) 0.6397(5) 0.2548(5) 0.0836(14) Uani 1 1 d . . . . .
H8AA H -0.1743 0.5609 0.3430 0.100 Uiso 0.75 1 calc R . P A 1
H8AB H -0.1883 0.7121 0.2335 0.100 Uiso 0.75 1 calc R . P A 1
H8BC H -0.2145 0.6461 0.3224 0.100 Uiso 0.25 1 calc R . P B 2
H8BD H -0.1182 0.7021 0.1607 0.100 Uiso 0.25 1 calc R . P B 2
C10 C 0.0365(4) 0.4681(4) 0.1811(4) 0.0696(11) Uani 1 1 d . . . . .
H10A H -0.0255 0.3849 0.2619 0.083 Uiso 0.75 1 calc R . P C 1
H10B H 0.0782 0.4431 0.1004 0.083 Uiso 0.75 1 calc R . P C 1
H10C H 0.0321 0.3667 0.2056 0.083 Uiso 0.25 1 calc R . P D 2
H10D H 0.0536 0.5175 0.0799 0.083 Uiso 0.25 1 calc R . P D 2
C11 C -0.0460(4) 0.7086(4) 0.4249(4) 0.0577(9) Uani 1 1 d . . . . .
H11A H -0.1497 0.6566 0.4785 0.069 Uiso 1 1 calc R . . . .
H11B H 0.0244 0.6666 0.4791 0.069 Uiso 1 1 calc R . . . .
C12 C -0.0553(4) 0.8629(4) 0.3992(4) 0.0521(8) Uani 1 1 d . . . . .
H12 H -0.0013 0.8874 0.4533 0.063 Uiso 1 1 calc R . . . .
C13 C 0.0257(3) 0.9470(3) 0.2387(3) 0.0444(7) Uani 1 1 d . . . . .
C14 C -0.1028(4) 1.0392(4) 0.1922(4) 0.0571(9) Uani 1 1 d . . . . .
H14A H -0.0925 1.1311 0.1946 0.069 Uiso 1 1 calc R . . . .
H14B H -0.0952 1.0538 0.0965 0.069 Uiso 1 1 calc R . . . .
C15 C -0.2219(4) 0.9106(5) 0.4252(4) 0.0789(12) Uani 1 1 d . . . . .
H15A H -0.2990 0.8314 0.4957 0.095 Uiso 1 1 calc R . . . .
H15B H -0.2304 0.9853 0.4588 0.095 Uiso 1 1 calc R . . . .
C16 C 0.4086(4) 0.7985(5) 0.3676(5) 0.0892(15) Uani 1 1 d . . . . .
H16A H 0.5067 0.8222 0.2904 0.134 Uiso 1 1 calc GR . . . .
H16B H 0.4173 0.7171 0.4481 0.134 Uiso 1 1 calc GR . . . .
H16C H 0.3844 0.8775 0.3933 0.134 Uiso 1 1 calc GR . . . .
C17 C 0.5756(5) 0.2858(5) 0.1827(6) 0.1052(17) Uani 1 1 d . . . . .
H17A H 0.5754 0.3240 0.0863 0.158 Uiso 1 1 calc GR . . . .
H17B H 0.4880 0.2147 0.2426 0.158 Uiso 1 1 calc GR . . . .
H17C H 0.6724 0.2437 0.1871 0.158 Uiso 1 1 calc GR . . . .
C18 C 0.1740(4) 1.0407(4) 0.1954(4) 0.0594(9) Uani 1 1 d . . . . .
C19 C 0.2962(4) 1.0671(5) 0.0552(5) 0.0911(14) Uani 1 1 d . . . . .
H19A H 0.3331 0.9785 0.0550 0.137 Uiso 1 1 calc GR . . . .
H19B H 0.3831 1.1291 0.0396 0.137 Uiso 1 1 calc GR . . . .
H19C H 0.2510 1.1108 -0.0192 0.137 Uiso 1 1 calc GR . . . .
C9 C -0.0710(5) 0.5914(6) 0.1457(6) 0.0677(14) Uani 0.75 1 d . . P E 1
H9A H -0.0143 0.6690 0.0560 0.081 Uiso 0.75 1 calc R . P E 1
H9B H -0.1642 0.5580 0.1361 0.081 Uiso 0.75 1 calc R . P E 1
C9' C -0.1185(15) 0.5035(16) 0.2642(18) 0.056(3) Uani 0.25 1 d . U P E 2
H9'A H -0.2006 0.4887 0.2299 0.067 Uiso 0.25 1 calc R . P E 2
H9'B H -0.1458 0.4380 0.3636 0.067 Uiso 0.25 1 calc R . P E 2


_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 1.371(3) . ?
O1 C16 1.425(3) . ?
O2 C3 1.377(4) . ?
O2 C17 1.436(4) . ?
O3 C7 1.457(4) . ?
O3 C13 1.425(3) . ?
O4 C14 1.411(4) . ?
O4 C15 1.426(5) . ?
O5 C18 1.205(4) . ?
C1 C2 1.368(4) . ?
C1 C6 1.412(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(4) . ?
C3 C4 1.367(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.399(4) . ?
C5 C6 1.385(4) . ?
C5 C10 1.508(4) . ?
C6 C7 1.519(4) . ?
C7 C8 1.521(4) . ?
C7 C11 1.536(4) . ?
C8 H8AA 0.9700 . ?
C8 H8AB 0.9700 . ?
C8 H8BC 0.9700 . ?
C8 H8BD 0.9700 . ?
C8 C9 1.406(5) . ?
C8 C9' 1.369(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C9 1.559(6) . ?
C10 C9' 1.517(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.506(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.534(4) . ?
C12 C15 1.528(4) . ?
C13 C14 1.541(4) . ?
C13 C18 1.511(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
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 C19 1.492(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C16 118.8(2) . . ?
C3 O2 C17 117.7(3) . . ?
C13 O3 C7 112.5(2) . . ?
C14 O4 C15 104.2(3) . . ?
O1 C1 C6 115.3(2) . . ?
C2 C1 O1 122.7(3) . . ?
C2 C1 C6 122.0(3) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
O2 C3 C2 114.8(3) . . ?
C4 C3 O2 124.5(3) . . ?
C4 C3 C2 120.6(3) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C10 117.1(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 C10 121.5(3) . . ?
C1 C6 C7 121.0(2) . . ?
C5 C6 C1 116.9(2) . . ?
C5 C6 C7 122.1(2) . . ?
O3 C7 C6 108.1(2) . . ?
O3 C7 C8 107.3(3) . . ?
O3 C7 C11 105.6(2) . . ?
C6 C7 C8 111.9(2) . . ?
C6 C7 C11 114.5(2) . . ?
C8 C7 C11 109.0(3) . . ?
C7 C8 H8AA 108.3 . . ?
C7 C8 H8AB 108.3 . . ?
C7 C8 H8BC 107.2 . . ?
C7 C8 H8BD 107.2 . . ?
H8AA C8 H8AB 107.4 . . ?
H8BC C8 H8BD 106.9 . . ?
C9 C8 C7 116.1(3) . . ?
C9 C8 H8AA 108.3 . . ?
C9 C8 H8AB 108.3 . . ?
C9' C8 C7 120.4(6) . . ?
C9' C8 H8BC 107.2 . . ?
C9' C8 H8BD 107.2 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.6 . . ?
C5 C10 H10D 109.6 . . ?
C5 C10 C9 110.5(3) . . ?
C5 C10 C9' 110.1(5) . . ?
H10A C10 H10B 108.1 . . ?
H10C C10 H10D 108.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9' C10 H10C 109.6 . . ?
C9' C10 H10D 109.6 . . ?
C7 C11 H11A 110.1 . . ?
C7 C11 H11B 110.1 . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 C7 107.8(3) . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
C11 C12 H12 110.8 . . ?
C11 C12 C13 105.5(2) . . ?
C11 C12 C15 115.0(3) . . ?
C13 C12 H12 110.8 . . ?
C15 C12 H12 110.8 . . ?
C15 C12 C13 103.4(3) . . ?
O3 C13 C12 107.9(2) . . ?
O3 C13 C14 109.5(2) . . ?
O3 C13 C18 110.3(2) . . ?
C12 C13 C14 103.1(2) . . ?
C18 C13 C12 115.9(3) . . ?
C18 C13 C14 109.9(3) . . ?
O4 C14 C13 105.1(3) . . ?
O4 C14 H14A 110.7 . . ?
O4 C14 H14B 110.7 . . ?
C13 C14 H14A 110.7 . . ?
C13 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
O4 C15 C12 105.9(3) . . ?
O4 C15 H15A 110.6 . . ?
O4 C15 H15B 110.6 . . ?
C12 C15 H15A 110.6 . . ?
C12 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 C13 120.0(3) . . ?
O5 C18 C19 122.3(3) . . ?
C19 C18 C13 117.6(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C9 C10 109.8(4) . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C8 C9' C10 114.4(10) . . ?
C8 C9' H9'A 108.7 . . ?
C8 C9' H9'B 108.7 . . ?
C10 C9' H9'A 108.7 . . ?
C10 C9' H9'B 108.7 . . ?
H9'A C9' H9'B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.2(3) . . . . ?
O1 C1 C6 C5 178.4(3) . . . . ?
O1 C1 C6 C7 -3.5(5) . . . . ?
O2 C3 C4 C5 177.9(3) . . . . ?
O3 C7 C8 C9 82.0(4) . . . . ?
O3 C7 C8 C9' 139.8(9) . . . . ?
O3 C7 C11 C12 5.8(3) . . . . ?
O3 C13 C14 O4 87.3(3) . . . . ?
O3 C13 C18 O5 -155.9(3) . . . . ?
O3 C13 C18 C19 27.9(4) . . . . ?
C1 C2 C3 O2 -178.5(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C6 C7 O3 66.8(4) . . . . ?
C1 C6 C7 C8 -175.2(3) . . . . ?
C1 C6 C7 C11 -50.6(4) . . . . ?
C2 C1 C6 C5 -2.1(5) . . . . ?
C2 C1 C6 C7 176.0(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C3 C4 C5 C10 -179.4(3) . . . . ?
C4 C5 C6 C1 1.6(5) . . . . ?
C4 C5 C6 C7 -176.4(3) . . . . ?
C4 C5 C10 C9 -159.7(4) . . . . ?
C4 C5 C10 C9' 151.8(7) . . . . ?
C5 C6 C7 O3 -115.3(3) . . . . ?
C5 C6 C7 C8 2.7(5) . . . . ?
C5 C6 C7 C11 127.4(3) . . . . ?
C5 C10 C9 C8 -52.1(5) . . . . ?
C5 C10 C9' C8 49.5(12) . . . . ?
C6 C1 C2 C3 1.4(6) . . . . ?
C6 C5 C10 C9 21.3(5) . . . . ?
C6 C5 C10 C9' -27.2(8) . . . . ?
C6 C7 C8 C9 -36.4(5) . . . . ?
C6 C7 C8 C9' 21.3(10) . . . . ?
C6 C7 C11 C12 124.6(3) . . . . ?
C7 O3 C13 C12 -4.6(3) . . . . ?
C7 O3 C13 C14 -116.1(3) . . . . ?
C7 O3 C13 C18 122.9(3) . . . . ?
C7 C8 C9 C10 61.6(6) . . . . ?
C7 C8 C9' C10 -48.8(13) . . . . ?
C7 C11 C12 C13 -8.3(3) . . . . ?
C7 C11 C12 C15 104.9(3) . . . . ?
C8 C7 C11 C12 -109.2(3) . . . . ?
C10 C5 C6 C1 -179.5(3) . . . . ?
C10 C5 C6 C7 2.5(5) . . . . ?
C11 C7 C8 C9 -164.1(4) . . . . ?
C11 C7 C8 C9' -106.3(9) . . . . ?
C11 C12 C13 O3 8.0(3) . . . . ?
C11 C12 C13 C14 123.7(2) . . . . ?
C11 C12 C13 C18 -116.3(3) . . . . ?
C11 C12 C15 O4 -91.9(4) . . . . ?
C12 C13 C14 O4 -27.3(3) . . . . ?
C12 C13 C18 O5 -32.9(4) . . . . ?
C12 C13 C18 C19 150.9(3) . . . . ?
C13 O3 C7 C6 -123.7(2) . . . . ?
C13 O3 C7 C8 115.5(3) . . . . ?
C13 O3 C7 C11 -0.7(3) . . . . ?
C13 C12 C15 O4 22.6(4) . . . . ?
C14 O4 C15 C12 -41.2(4) . . . . ?
C14 C13 C18 O5 83.3(4) . . . . ?
C14 C13 C18 C19 -92.9(4) . . . . ?
C15 O4 C14 C13 42.7(3) . . . . ?
C15 C12 C13 O3 -113.1(3) . . . . ?
C15 C12 C13 C14 2.6(3) . . . . ?
C15 C12 C13 C18 122.6(3) . . . . ?
C16 O1 C1 C2 -5.3(5) . . . . ?
C16 O1 C1 C6 174.2(3) . . . . ?
C17 O2 C3 C2 -177.5(4) . . . . ?
C17 O2 C3 C4 4.1(6) . . . . ?
C18 C13 C14 O4 -151.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-11-08
_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_sunhy_1108_2
_database_code_depnum_ccdc_archive 'CCDC 1547620'
_audit_update_record             
;
2017-05-03 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_audit_creation_date             2016-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H29 N O7 S'
_chemical_formula_sum            'C25 H29 N O7 S'
_chemical_formula_weight         487.55
_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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.880(2)
_cell_length_b                   10.9717(17)
_cell_length_c                   12.836(2)
_cell_angle_alpha                85.382(13)
_cell_angle_beta                 71.391(17)
_cell_angle_gamma                65.050(19)
_cell_volume                     1193.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1571
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5540
_cell_measurement_theta_min      3.7230
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8043
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.45
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_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   51.00   77.00   2.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  178.0000  -90.0000 13

#__ type_ start__ end____ width___ exp.time_
  2 omega   58.00   94.00   2.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000  -60.0000 18

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   95.00   2.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   77.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega   -6.00   60.00   2.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -99.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega  -44.00   76.00   2.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -19.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   12.00   66.00   2.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -99.0000   30.0000 27
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0744973000
_diffrn_orient_matrix_UB_12      -0.0221639000
_diffrn_orient_matrix_UB_13      0.0078146000
_diffrn_orient_matrix_UB_21      0.0369172000
_diffrn_orient_matrix_UB_22      -0.0100758000
_diffrn_orient_matrix_UB_23      -0.0578584000
_diffrn_orient_matrix_UB_31      -0.0071001000
_diffrn_orient_matrix_UB_32      0.0671678000
_diffrn_orient_matrix_UB_33      -0.0021880000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2958
_reflns_number_total             4689
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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         0.245
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0542P)²+0.1684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1501
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C13(H13A,H13B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C20(H20), C21(H21), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.21108(10) 0.57688(9) 0.17206(6) 0.0598(3) Uani 1 d . . .
O1 O -0.3115(2) 0.91230(19) 0.67273(17) 0.0615(6) Uani 1 d . . .
O2 O -0.8019(2) 0.9079(2) 0.88222(15) 0.0612(6) Uani 1 d . . .
O3 O -0.3693(2) 0.61062(18) 0.44237(15) 0.0538(5) Uani 1 d . . .
O4 O -0.14064(19) 0.68077(15) 0.50642(13) 0.0362(4) Uani 1 d . . .
O5 O 0.0655(3) 0.8352(2) 0.57806(19) 0.0692(6) Uani 1 d . . .
O6 O 0.2580(3) 0.4379(2) 0.19534(19) 0.0837(8) Uani 1 d . . .
O7 O 0.1351(3) 0.6313(3) 0.09005(17) 0.0819(7) Uani 1 d . . .
N1 N 0.0875(3) 0.6633(2) 0.28752(18) 0.0488(6) Uani 1 d . . .
C1 C -0.2854(3) 0.7751(2) 0.4872(2) 0.0357(6) Uani 1 d . . .
C2 C -0.4193(3) 0.8038(2) 0.5943(2) 0.0339(6) Uani 1 d . . .
C3 C -0.4332(3) 0.8773(2) 0.6853(2) 0.0402(6) Uani 1 d . . .
C4 C -0.5615(3) 0.9104(3) 0.7793(2) 0.0451(7) Uani 1 d . . .
H4 H -0.5696 0.9607 0.8378 0.054 Uiso 1 calc . . R
C5 C -0.6784(3) 0.8686(2) 0.7866(2) 0.0417(6) Uani 1 d . . .
C6 C -0.6650(3) 0.7918(2) 0.7011(2) 0.0410(6) Uani 1 d . . .
H6 H -0.7418 0.7617 0.7065 0.049 Uiso 1 calc . . R
C7 C -0.5352(3) 0.7598(2) 0.6063(2) 0.0357(6) Uani 1 d . . .
C8 C -0.5261(3) 0.6758(3) 0.5148(2) 0.0540(8) Uani 1 d . . .
H8A H -0.5643 0.6085 0.5464 0.065 Uiso 1 calc . . R
H8B H -0.5936 0.7330 0.4734 0.065 Uiso 1 calc . . R
C9 C -0.3135(3) 0.7095(3) 0.4003(2) 0.0469(7) Uani 1 d . . .
H9A H -0.3894 0.7786 0.3705 0.056 Uiso 1 calc . . R
H9B H -0.2158 0.6683 0.3405 0.056 Uiso 1 calc . . R
C10 C -0.2543(3) 0.8980(3) 0.4396(2) 0.0499(7) Uani 1 d . . .
H10A H -0.2866 0.9235 0.3743 0.060 Uiso 1 calc . . R
H10B H -0.3128 0.9742 0.4935 0.060 Uiso 1 calc . . R
C11 C -0.0788(3) 0.8565(2) 0.4111(2) 0.0424(7) Uani 1 d . . .
H11 H -0.0588 0.9281 0.4352 0.051 Uiso 1 calc . . R
C12 C -0.0199(3) 0.7292(2) 0.4743(2) 0.0367(6) Uani 1 d . . .
C13 C 0.1260(3) 0.6273(2) 0.3904(2) 0.0421(6) Uani 1 d . . .
H13A H 0.2199 0.6377 0.3874 0.050 Uiso 1 calc . . R
H13B H 0.1406 0.5356 0.4070 0.050 Uiso 1 calc . . R
C14 C 0.0171(4) 0.8112(3) 0.2894(2) 0.0584(8) Uani 1 d . . .
H14A H -0.0504 0.8431 0.2432 0.070 Uiso 1 calc . . R
H14B H 0.0980 0.8447 0.2640 0.070 Uiso 1 calc . . R
C15 C -0.3200(5) 0.9920(4) 0.7585(3) 0.1022(15) Uani 1 d . . .
H15A H -0.2319 1.0153 0.7356 0.153 Uiso 1 calc . . GR
H15B H -0.3179 0.9419 0.8232 0.153 Uiso 1 calc . . GR
H15C H -0.4160 1.0727 0.7745 0.153 Uiso 1 calc . . GR
C16 C -0.9219(4) 0.8619(4) 0.8943(3) 0.0743(10) Uani 1 d . . .
H16A H -0.9677 0.8938 0.8363 0.111 Uiso 1 calc . . GR
H16B H -1.0019 0.8958 0.9642 0.111 Uiso 1 calc . . GR
H16C H -0.8764 0.7652 0.8905 0.111 Uiso 1 calc . . GR
C17 C 0.0212(3) 0.7491(2) 0.5749(2) 0.0421(6) Uani 1 d . . .
C18 C 0.0146(4) 0.6534(3) 0.6634(2) 0.0596(8) Uani 1 d . . .
H18A H 0.0500 0.6726 0.7190 0.089 Uiso 1 calc . . GR
H18B H 0.0811 0.5629 0.6327 0.089 Uiso 1 calc . . GR
H18C H -0.0918 0.6631 0.6957 0.089 Uiso 1 calc . . GR
C19 C 0.3776(3) 0.6117(3) 0.1395(2) 0.0477(7) Uani 1 d . . .
C20 C 0.3932(4) 0.7062(3) 0.0656(2) 0.0560(8) Uani 1 d . . .
H20 H 0.3154 0.7535 0.0332 0.067 Uiso 1 calc . . R
C21 C 0.5265(4) 0.7298(3) 0.0400(2) 0.0628(9) Uani 1 d . . .
H21 H 0.5378 0.7928 -0.0110 0.075 Uiso 1 calc . . R
C22 C 0.6434(4) 0.6633(4) 0.0875(3) 0.0661(9) Uani 1 d . . .
C23 C 0.6220(4) 0.5714(4) 0.1625(3) 0.0736(10) Uani 1 d . . .
H23 H 0.6977 0.5265 0.1971 0.088 Uiso 1 calc . . R
C24 C 0.4916(4) 0.5436(3) 0.1884(3) 0.0640(9) Uani 1 d . . .
H24 H 0.4811 0.4794 0.2384 0.077 Uiso 1 calc . . R
C25 C 0.7888(5) 0.6896(5) 0.0565(4) 0.1119(16) Uani 1 d . . .
H25A H 0.7657 0.7705 0.0958 0.168 Uiso 1 calc . . GR
H25B H 0.8219 0.7000 -0.0213 0.168 Uiso 1 calc . . GR
H25C H 0.8712 0.6152 0.0754 0.168 Uiso 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
S1 O6 1.431(2) . ?
S1 O7 1.433(2) . ?
S1 N1 1.637(2) . ?
S1 C19 1.758(3) . ?
O1 C3 1.369(3) . ?
O1 C15 1.420(4) . ?
O2 C5 1.366(3) . ?
O2 C16 1.435(4) . ?
O3 C8 1.425(3) . ?
O3 C9 1.411(3) . ?
O4 C1 1.454(3) . ?
O4 C12 1.435(3) . ?
O5 C17 1.206(3) . ?
N1 C13 1.468(3) . ?
N1 C14 1.470(3) . ?
C1 C2 1.516(3) . ?
C1 C9 1.528(3) . ?
C1 C10 1.543(3) . ?
C2 C3 1.410(3) . ?
C2 C7 1.383(3) . ?
C3 C4 1.379(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(4) . ?
C5 C6 1.376(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(3) . ?
C7 C8 1.507(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.518(4) . ?
C11 H11 0.9800 . ?
C11 C12 1.543(3) . ?
C11 C14 1.540(4) . ?
C12 C13 1.527(3) . ?
C12 C17 1.527(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.488(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.372(4) . ?
C19 C24 1.373(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(5) . ?
C22 C23 1.372(5) . ?
C22 C25 1.507(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(5) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O6 S1 O7 121.01(16) . . ?
O6 S1 N1 106.22(12) . . ?
O6 S1 C19 107.88(15) . . ?
O7 S1 N1 105.81(14) . . ?
O7 S1 C19 108.03(14) . . ?
N1 S1 C19 107.14(13) . . ?
C3 O1 C15 118.8(2) . . ?
C5 O2 C16 117.1(2) . . ?
C9 O3 C8 108.6(2) . . ?
C12 O4 C1 112.67(17) . . ?
C13 N1 S1 119.76(18) . . ?
C13 N1 C14 106.6(2) . . ?
C14 N1 S1 118.98(18) . . ?
O4 C1 C2 108.37(19) . . ?
O4 C1 C9 108.15(19) . . ?
O4 C1 C10 105.6(2) . . ?
C2 C1 C9 109.9(2) . . ?
C2 C1 C10 115.49(19) . . ?
C9 C1 C10 109.0(2) . . ?
C3 C2 C1 122.2(2) . . ?
C7 C2 C1 120.8(2) . . ?
C7 C2 C3 116.9(2) . . ?
O1 C3 C2 115.2(2) . . ?
O1 C3 C4 123.4(2) . . ?
C4 C3 C2 121.4(2) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
O2 C5 C4 115.7(2) . . ?
O2 C5 C6 124.2(3) . . ?
C6 C5 C4 120.1(2) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 122.2(2) . . ?
C2 C7 C8 120.5(2) . . ?
C6 C7 C8 117.3(2) . . ?
O3 C8 C7 111.6(2) . . ?
O3 C8 H8A 109.3 . . ?
O3 C8 H8B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
O3 C9 C1 113.0(2) . . ?
O3 C9 H9A 109.0 . . ?
O3 C9 H9B 109.0 . . ?
C1 C9 H9A 109.0 . . ?
C1 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C1 C10 H10A 110.4 . . ?
C1 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 C1 106.8(2) . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
C10 C11 H11 110.6 . . ?
C10 C11 C12 105.0(2) . . ?
C10 C11 C14 115.1(2) . . ?
C12 C11 H11 110.6 . . ?
C14 C11 H11 110.6 . . ?
C14 C11 C12 104.73(19) . . ?
O4 C12 C11 106.9(2) . . ?
O4 C12 C13 109.21(19) . . ?
O4 C12 C17 110.2(2) . . ?
C13 C12 C11 105.37(19) . . ?
C13 C12 C17 109.7(2) . . ?
C17 C12 C11 115.3(2) . . ?
N1 C13 C12 101.8(2) . . ?
N1 C13 H13A 111.4 . . ?
N1 C13 H13B 111.4 . . ?
C12 C13 H13A 111.4 . . ?
C12 C13 H13B 111.4 . . ?
H13A C13 H13B 109.3 . . ?
N1 C14 C11 104.3(2) . . ?
N1 C14 H14A 110.9 . . ?
N1 C14 H14B 110.9 . . ?
C11 C14 H14A 110.9 . . ?
C11 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C12 120.1(2) . . ?
O5 C17 C18 122.1(3) . . ?
C18 C17 C12 117.7(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 S1 120.0(2) . . ?
C20 C19 C24 120.4(3) . . ?
C24 C19 S1 119.6(2) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.9(3) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.3(3) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C25 121.1(4) . . ?
C23 C22 C21 117.0(3) . . ?
C23 C22 C25 121.9(4) . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.1(3) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C23 119.3(3) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
S1 N1 C13 C12 -178.64(17) . . . . ?
S1 N1 C14 C11 -175.20(19) . . . . ?
S1 C19 C20 C21 -178.8(2) . . . . ?
S1 C19 C24 C23 -180.0(2) . . . . ?
O1 C3 C4 C5 -178.6(2) . . . . ?
O2 C5 C6 C7 178.7(2) . . . . ?
O4 C1 C2 C3 69.0(3) . . . . ?
O4 C1 C2 C7 -111.8(2) . . . . ?
O4 C1 C9 O3 75.8(3) . . . . ?
O4 C1 C10 C11 11.6(3) . . . . ?
O4 C12 C13 N1 82.6(2) . . . . ?
O4 C12 C17 O5 -149.4(2) . . . . ?
O4 C12 C17 C18 34.4(3) . . . . ?
O6 S1 N1 C13 46.6(2) . . . . ?
O6 S1 N1 C14 -179.5(2) . . . . ?
O6 S1 C19 C20 148.0(2) . . . . ?
O6 S1 C19 C24 -31.9(3) . . . . ?
O7 S1 N1 C13 176.4(2) . . . . ?
O7 S1 N1 C14 -49.7(3) . . . . ?
O7 S1 C19 C20 15.6(3) . . . . ?
O7 S1 C19 C24 -164.3(2) . . . . ?
N1 S1 C19 C20 -98.0(2) . . . . ?
N1 S1 C19 C24 82.1(3) . . . . ?
C1 O4 C12 C11 -9.6(2) . . . . ?
C1 O4 C12 C13 -123.1(2) . . . . ?
C1 O4 C12 C17 116.3(2) . . . . ?
C1 C2 C3 O1 -4.5(3) . . . . ?
C1 C2 C3 C4 175.4(2) . . . . ?
C1 C2 C7 C6 -175.8(2) . . . . ?
C1 C2 C7 C8 3.3(4) . . . . ?
C1 C10 C11 C12 -17.0(3) . . . . ?
C1 C10 C11 C14 97.6(3) . . . . ?
C2 C1 C9 O3 -42.3(3) . . . . ?
C2 C1 C10 C11 131.3(2) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C2 C7 C8 O3 21.7(4) . . . . ?
C3 C2 C7 C6 3.4(4) . . . . ?
C3 C2 C7 C8 -177.5(2) . . . . ?
C3 C4 C5 O2 -179.1(2) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 C7 -1.7(4) . . . . ?
C5 C6 C7 C2 -0.7(4) . . . . ?
C5 C6 C7 C8 -179.9(2) . . . . ?
C6 C7 C8 O3 -159.1(2) . . . . ?
C7 C2 C3 O1 176.3(2) . . . . ?
C7 C2 C3 C4 -3.8(4) . . . . ?
C8 O3 C9 C1 69.8(3) . . . . ?
C9 O3 C8 C7 -56.9(3) . . . . ?
C9 C1 C2 C3 -173.0(2) . . . . ?
C9 C1 C2 C7 6.1(3) . . . . ?
C9 C1 C10 C11 -104.4(3) . . . . ?
C10 C1 C2 C3 -49.2(3) . . . . ?
C10 C1 C2 C7 129.9(3) . . . . ?
C10 C1 C9 O3 -169.8(2) . . . . ?
C10 C11 C12 O4 16.4(3) . . . . ?
C10 C11 C12 C13 132.5(2) . . . . ?
C10 C11 C12 C17 -106.4(3) . . . . ?
C10 C11 C14 N1 -100.4(3) . . . . ?
C11 C12 C13 N1 -31.9(2) . . . . ?
C11 C12 C17 O5 -28.4(3) . . . . ?
C11 C12 C17 C18 155.5(2) . . . . ?
C12 O4 C1 C2 -125.4(2) . . . . ?
C12 O4 C1 C9 115.5(2) . . . . ?
C12 O4 C1 C10 -1.1(3) . . . . ?
C12 C11 C14 N1 14.4(3) . . . . ?
C13 N1 C14 C11 -36.0(3) . . . . ?
C13 C12 C17 O5 90.3(3) . . . . ?
C13 C12 C17 C18 -85.8(3) . . . . ?
C14 N1 C13 C12 42.5(3) . . . . ?
C14 C11 C12 O4 -105.3(2) . . . . ?
C14 C11 C12 C13 10.8(3) . . . . ?
C14 C11 C12 C17 131.9(2) . . . . ?
C15 O1 C3 C2 177.0(3) . . . . ?
C15 O1 C3 C4 -2.9(4) . . . . ?
C16 O2 C5 C4 -177.6(3) . . . . ?
C16 O2 C5 C6 2.0(4) . . . . ?
C17 C12 C13 N1 -156.5(2) . . . . ?
C19 S1 N1 C13 -68.5(2) . . . . ?
C19 S1 N1 C14 65.4(3) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C20 C19 C24 C23 0.2(4) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C20 C21 C22 C25 179.0(3) . . . . ?
C21 C22 C23 C24 1.4(5) . . . . ?
C22 C23 C24 C19 -1.4(5) . . . . ?
C24 C19 C20 C21 1.0(4) . . . . ?
C25 C22 C23 C24 -177.8(3) . . . . ?

_olex2_date_sample_data_collection 2016-11-08
_olex2_submission_special_instructions 'No special instructions were received'
