# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mgj_20171201_m17_0m
_database_code_depnum_ccdc_archive 'CCDC 1874361'
_audit_update_record             
;
2018-10-21 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;
_audit_creation_date             2017-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 N2 O6 S'
_chemical_formula_sum            'C28 H26 N2 O6 S'
_chemical_formula_weight         518.57
_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'

_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                   9.4926(15)
_cell_length_b                   12.1584(19)
_cell_length_c                   22.925(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.409(2)
_cell_angle_gamma                90
_cell_volume                     2638.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7470
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.5578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17967
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.392
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4365
_reflns_number_total             5729
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         0.574
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0883P)²+0.6652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1626
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27)
2.d X=CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C)
;
_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
S1 S 0.18087(5) 0.27342(5) 0.06610(2) 0.05106(18) Uani 1 1 d . . . . .
O1 O 0.35757(14) 0.41844(12) 0.00424(7) 0.0517(4) Uani 1 1 d . . . . .
O2 O 0.80018(15) 0.37331(15) 0.03180(7) 0.0634(4) Uani 1 1 d . . . . .
O3 O 0.63992(17) 0.38134(15) 0.09784(6) 0.0611(4) Uani 1 1 d . . . . .
O4 O 0.40308(18) 0.25889(16) -0.09872(7) 0.0684(5) Uani 1 1 d . . . . .
O5 O 0.14564(17) 0.37677(16) 0.09020(8) 0.0711(5) Uani 1 1 d . . . . .
O6 O 0.14561(17) 0.17494(16) 0.09521(7) 0.0670(5) Uani 1 1 d . . . . .
N1 N 0.36037(16) 0.26766(14) 0.06265(7) 0.0442(4) Uani 1 1 d . . . . .
N2 N 0.58757(17) 0.34799(14) -0.05228(7) 0.0446(4) Uani 1 1 d . . . . .
H2 H 0.654995 0.394103 -0.055980 0.054 Uiso 1 1 calc R . . . .
C1 C 0.41997(19) 0.33925(16) 0.02364(8) 0.0414(4) Uani 1 1 d . . . . .
C2 C 0.56720(19) 0.30563(16) 0.00541(8) 0.0408(4) Uani 1 1 d . . . . .
C3 C 0.5790(2) 0.17681(17) 0.00697(9) 0.0462(5) Uani 1 1 d . . . . .
H3 H 0.499992 0.147825 -0.018508 0.055 Uiso 1 1 calc R . . . .
C4 C 0.5565(2) 0.14068(17) 0.06831(9) 0.0491(5) Uani 1 1 d . . . . .
C5 C 0.4456(2) 0.18795(17) 0.09565(9) 0.0467(5) Uani 1 1 d . . . . .
C6 C 0.4234(3) 0.1632(2) 0.15323(10) 0.0610(6) Uani 1 1 d . . . . .
H6 H 0.352089 0.197934 0.171900 0.073 Uiso 1 1 calc R . . . .
C7 C 0.5091(3) 0.0861(3) 0.18233(12) 0.0801(8) Uani 1 1 d . . . . .
H7 H 0.493781 0.067756 0.220714 0.096 Uiso 1 1 calc R . . . .
C8 C 0.6418(3) 0.0650(2) 0.09902(12) 0.0724(7) Uani 1 1 d . . . . .
H8 H 0.717063 0.033218 0.081520 0.087 Uiso 1 1 calc R . . . .
C9 C 0.7125(3) 0.13715(19) -0.01702(11) 0.0592(6) Uani 1 1 d . . . . .
H9 H 0.798451 0.156058 0.002596 0.071 Uiso 1 1 calc R . . . .
C10 C 0.7132(3) 0.0773(2) -0.06413(13) 0.0769(8) Uani 1 1 d . . . . .
H10A H 0.628444 0.057483 -0.084428 0.092 Uiso 1 1 calc R . . . .
H10B H 0.798555 0.054507 -0.077480 0.092 Uiso 1 1 calc R . . . .
C11 C 0.6161(4) 0.0363(3) 0.15572(14) 0.0895(9) Uani 1 1 d . . . . .
H11 H 0.671505 -0.016836 0.175612 0.107 Uiso 1 1 calc R . . . .
C12 C 0.6841(2) 0.35793(17) 0.04632(9) 0.0441(4) Uani 1 1 d . . . . .
C13 C 0.7450(3) 0.4295(3) 0.14054(12) 0.0896(10) Uani 1 1 d . . . . .
H13A H 0.838865 0.418735 0.127515 0.108 Uiso 1 1 calc R . . . .
H13B H 0.728596 0.508016 0.143448 0.108 Uiso 1 1 calc R . . . .
C14 C 0.7374(9) 0.3826(6) 0.1935(2) 0.232(4) Uani 1 1 d . . . . .
H14A H 0.640106 0.370623 0.200461 0.348 Uiso 1 1 calc GR . . . .
H14B H 0.780120 0.430300 0.223169 0.348 Uiso 1 1 calc GR . . . .
H14C H 0.786363 0.313486 0.194534 0.348 Uiso 1 1 calc GR . . . .
C15 C 0.5057(2) 0.31863(18) -0.10076(9) 0.0497(5) Uani 1 1 d . . . . .
C16 C 0.5515(2) 0.36308(19) -0.15730(9) 0.0533(5) Uani 1 1 d . . . . .
C17 C 0.5033(4) 0.3096(3) -0.20843(12) 0.0865(9) Uani 1 1 d . . . . .
H17 H 0.443893 0.249037 -0.206881 0.104 Uiso 1 1 calc R . . . .
C18 C 0.5438(4) 0.3464(3) -0.26179(12) 0.1018(11) Uani 1 1 d . . . . .
H18 H 0.511609 0.309989 -0.295914 0.122 Uiso 1 1 calc R . . . .
C19 C 0.6299(4) 0.4350(3) -0.26495(12) 0.0840(9) Uani 1 1 d . . . . .
H19 H 0.657442 0.458411 -0.300985 0.101 Uiso 1 1 calc R . . . .
C20 C 0.6760(3) 0.4897(3) -0.21498(12) 0.0740(7) Uani 1 1 d . . . . .
H20 H 0.733183 0.551481 -0.217045 0.089 Uiso 1 1 calc R . . . .
C21 C 0.6373(3) 0.4530(2) -0.16113(10) 0.0593(6) Uani 1 1 d . . . . .
H21 H 0.670063 0.489834 -0.127221 0.071 Uiso 1 1 calc R . . . .
C22 C 0.11660(19) 0.26500(17) -0.00729(9) 0.0457(5) Uani 1 1 d . . . . .
C23 C 0.1161(2) 0.16343(19) -0.03428(10) 0.0547(5) Uani 1 1 d . . . . .
H23 H 0.151681 0.101808 -0.014113 0.066 Uiso 1 1 calc R . . . .
C24 C 0.0620(3) 0.1550(2) -0.09174(11) 0.0608(6) Uani 1 1 d . . . . .
H24 H 0.063167 0.087306 -0.110544 0.073 Uiso 1 1 calc R . . . .
C25 C 0.0061(3) 0.2453(2) -0.12181(11) 0.0609(6) Uani 1 1 d . . . . .
C26 C 0.0077(2) 0.3458(2) -0.09383(11) 0.0592(6) Uani 1 1 d . . . . .
H26 H -0.029731 0.407124 -0.113704 0.071 Uiso 1 1 calc R . . . .
C27 C 0.0640(2) 0.35678(18) -0.03671(11) 0.0537(5) Uani 1 1 d . . . . .
H27 H 0.066447 0.425110 -0.018427 0.064 Uiso 1 1 calc R . . . .
C28 C -0.0582(4) 0.2343(3) -0.18372(14) 0.1042(12) Uani 1 1 d . . . . .
H28A H 0.008084 0.199249 -0.207272 0.156 Uiso 1 1 calc GR . . . .
H28B H -0.081185 0.305928 -0.199303 0.156 Uiso 1 1 calc GR . . . .
H28C H -0.142583 0.190668 -0.184026 0.156 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.4228(17) . ?
S1 O6 1.4232(18) . ?
S1 N1 1.7133(16) . ?
S1 C22 1.748(2) . ?
O1 C1 1.198(2) . ?
O2 C12 1.190(2) . ?
O3 C12 1.315(2) . ?
O3 C13 1.465(3) . ?
O4 C15 1.219(3) . ?
N1 C1 1.398(3) . ?
N1 C5 1.440(3) . ?
N2 H2 0.8600 . ?
N2 C2 1.446(2) . ?
N2 C15 1.354(3) . ?
C1 C2 1.544(3) . ?
C2 C3 1.570(3) . ?
C2 C12 1.535(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.504(3) . ?
C3 C9 1.499(3) . ?
C4 C5 1.390(3) . ?
C4 C8 1.382(3) . ?
C5 C6 1.386(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(4) . ?
C7 H7 0.9300 . ?
C7 C11 1.366(4) . ?
C8 H8 0.9300 . ?
C8 C11 1.386(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.303(4) . ?
C10 H10A 0.9300 . ?
C10 H10B 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.348(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.499(3) . ?
C16 C17 1.387(3) . ?
C16 C21 1.370(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.357(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(3) . ?
C22 C27 1.377(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(4) . ?
C25 C26 1.379(3) . ?
C25 C28 1.507(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(3) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
O5 S1 O6 119.35(11) . . ?
O5 S1 N1 108.56(9) . . ?
O5 S1 C22 110.52(11) . . ?
O6 S1 N1 104.94(9) . . ?
O6 S1 C22 108.95(10) . . ?
N1 S1 C22 103.18(8) . . ?
C12 O3 C13 116.04(19) . . ?
C1 N1 S1 117.17(13) . . ?
C1 N1 C5 121.09(16) . . ?
C5 N1 S1 121.63(13) . . ?
C2 N2 H2 118.4 . . ?
C15 N2 H2 118.4 . . ?
C15 N2 C2 123.24(17) . . ?
O1 C1 N1 121.67(17) . . ?
O1 C1 C2 122.97(18) . . ?
N1 C1 C2 115.30(16) . . ?
N2 C2 C1 109.92(15) . . ?
N2 C2 C3 111.21(16) . . ?
N2 C2 C12 105.67(15) . . ?
C1 C2 C3 108.80(15) . . ?
C12 C2 C1 110.60(15) . . ?
C12 C2 C3 110.64(16) . . ?
C2 C3 H3 107.2 . . ?
C4 C3 C2 107.32(16) . . ?
C4 C3 H3 107.2 . . ?
C9 C3 C2 111.92(16) . . ?
C9 C3 H3 107.2 . . ?
C9 C3 C4 115.70(18) . . ?
C5 C4 C3 117.88(18) . . ?
C8 C4 C3 123.4(2) . . ?
C8 C4 C5 118.7(2) . . ?
C4 C5 N1 117.12(18) . . ?
C6 C5 N1 121.75(19) . . ?
C6 C5 C4 121.0(2) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.8(2) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.5 . . ?
C11 C7 C6 121.1(2) . . ?
C11 C7 H7 119.5 . . ?
C4 C8 H8 119.8 . . ?
C4 C8 C11 120.5(2) . . ?
C11 C8 H8 119.8 . . ?
C3 C9 H9 118.6 . . ?
C10 C9 C3 122.9(2) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
C7 C11 C8 119.8(3) . . ?
C7 C11 H11 120.1 . . ?
C8 C11 H11 120.1 . . ?
O2 C12 O3 125.68(19) . . ?
O2 C12 C2 122.40(18) . . ?
O3 C12 C2 111.91(16) . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 O3 110.6(3) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 N2 122.4(2) . . ?
O4 C15 C16 122.24(19) . . ?
N2 C15 C16 115.38(18) . . ?
C17 C16 C15 117.6(2) . . ?
C21 C16 C15 123.8(2) . . ?
C21 C16 C17 118.6(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 120.9(2) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 S1 118.19(17) . . ?
C27 C22 S1 120.68(16) . . ?
C27 C22 C23 121.1(2) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(2) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C28 120.8(2) . . ?
C26 C25 C24 118.8(2) . . ?
C26 C25 C28 120.4(3) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(2) . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 119.0(2) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_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_sf_20171231_m_0m
_database_code_depnum_ccdc_archive 'CCDC 1874367'
_audit_update_record             
;
2018-10-21 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;
_audit_creation_date             2018-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 N2 O6 S, C3 H8 O'
_chemical_formula_sum            'C31 H34 N2 O7 S'
_chemical_formula_weight         578.66
_chemical_absolute_configuration rmad
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.8782(19)
_cell_length_b                   10.747(3)
_cell_length_c                   35.997(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3047.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            22026
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.484
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.899
_reflns_number_gt                5459
_reflns_number_total             7198
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1791 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(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:
 C1(H1), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27)
2.d X=CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C)
2.f Idealised tetrahedral OH refined as rotating group:
 O7(H7A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S1 S 0.31786(12) 0.29625(8) 0.12117(3) 0.0543(2) Uani 1 1 d . . . . .
O1 O 0.4680(3) 0.5148(2) 0.15588(6) 0.0534(6) Uani 1 1 d . . . . .
O2 O 0.7129(3) 0.7421(2) 0.14979(7) 0.0558(6) Uani 1 1 d . . . . .
O3 O 0.6580(3) 0.7649(2) 0.06820(7) 0.0635(7) Uani 1 1 d . . . . .
O4 O 0.6894(3) 0.5627(2) 0.08189(7) 0.0592(6) Uani 1 1 d . . . . .
O5 O 0.2362(4) 0.3256(2) 0.15539(8) 0.0693(7) Uani 1 1 d . . . . .
O6 O 0.2283(4) 0.2293(3) 0.09343(8) 0.0752(8) Uani 1 1 d . . . . .
N2 N 0.4365(3) 0.7533(2) 0.13443(7) 0.0419(6) Uani 1 1 d . . . . .
H2 H 0.342701 0.792690 0.137769 0.050 Uiso 1 1 calc R . . . .
N1 N 0.3722(4) 0.4352(2) 0.10089(7) 0.0468(6) Uani 1 1 d . . . . .
C1 C 0.2905(4) 0.6755(3) 0.07920(8) 0.0448(7) Uani 1 1 d . . . . .
H1 H 0.188143 0.658331 0.093778 0.054 Uiso 1 1 calc R . . . .
C2 C 0.4453(4) 0.6596(3) 0.10559(8) 0.0386(6) Uani 1 1 d . . . . .
C3 C 0.4340(4) 0.5304(3) 0.12358(9) 0.0421(6) Uani 1 1 d . . . . .
C4 C 0.3526(4) 0.4557(3) 0.06134(9) 0.0482(7) Uani 1 1 d . . . . .
C5 C 0.3051(4) 0.5741(3) 0.05004(9) 0.0472(7) Uani 1 1 d . . . . .
C6 C 0.2792(6) 0.5962(4) 0.01243(9) 0.0633(10) Uani 1 1 d . . . . .
H6 H 0.244824 0.674637 0.004565 0.076 Uiso 1 1 calc R . . . .
C7 C 0.3037(8) 0.5039(4) -0.01312(11) 0.0808(13) Uani 1 1 d . . . . .
H7 H 0.282809 0.519044 -0.038148 0.097 Uiso 1 1 calc R . . . .
C8 C 0.3589(7) 0.3892(4) -0.00185(11) 0.0835(15) Uani 1 1 d . . . . .
H8 H 0.379643 0.327639 -0.019435 0.100 Uiso 1 1 calc R . . . .
C9 C 0.3843(6) 0.3637(4) 0.03563(10) 0.0671(10) Uani 1 1 d . . . . .
H9 H 0.422133 0.285779 0.043208 0.081 Uiso 1 1 calc R . . . .
C10 C 0.2738(6) 0.8051(3) 0.06396(10) 0.0627(10) Uani 1 1 d . . . . .
H10 H 0.364553 0.837853 0.050640 0.075 Uiso 1 1 calc R . . . .
C11 C 0.1416(8) 0.8733(4) 0.06826(15) 0.0946(16) Uani 1 1 d . . . . .
H11A H 0.048833 0.843068 0.081449 0.113 Uiso 1 1 calc R . . . .
H11B H 0.138457 0.952951 0.058180 0.113 Uiso 1 1 calc R . . . .
C12 C 0.6138(4) 0.6725(3) 0.08332(9) 0.0456(7) Uani 1 1 d . . . . .
C13 C 0.8407(6) 0.5529(5) 0.05899(17) 0.0961(17) Uani 1 1 d . . . . .
H13A H 0.822364 0.595671 0.035595 0.115 Uiso 1 1 calc R . . . .
H13B H 0.935480 0.592439 0.071519 0.115 Uiso 1 1 calc R . . . .
C14 C 0.8782(10) 0.4305(7) 0.0523(3) 0.211(6) Uani 1 1 d . . . . .
H14A H 0.840663 0.408257 0.027868 0.316 Uiso 1 1 calc GR . . . .
H14B H 0.821692 0.379290 0.070348 0.316 Uiso 1 1 calc GR . . . .
H14C H 0.998644 0.418258 0.054178 0.316 Uiso 1 1 calc GR . . . .
C15 C 0.5705(4) 0.7806(3) 0.15618(8) 0.0417(7) Uani 1 1 d . . . . .
C16 C 0.5320(4) 0.8618(3) 0.18905(9) 0.0426(7) Uani 1 1 d . . . . .
C17 C 0.4083(5) 0.9522(3) 0.18873(10) 0.0566(8) Uani 1 1 d . . . . .
H17 H 0.343018 0.964071 0.167497 0.068 Uiso 1 1 calc R . . . .
C18 C 0.3800(6) 1.0257(4) 0.21967(11) 0.0706(11) Uani 1 1 d . . . . .
H18 H 0.297202 1.087345 0.219285 0.085 Uiso 1 1 calc R . . . .
C19 C 0.4772(6) 1.0060(4) 0.25131(11) 0.0715(12) Uani 1 1 d . . . . .
H19 H 0.458655 1.054640 0.272291 0.086 Uiso 1 1 calc R . . . .
C20 C 0.5974(6) 0.9179(4) 0.25199(10) 0.0678(11) Uani 1 1 d . . . . .
H20 H 0.659917 0.904579 0.273538 0.081 Uiso 1 1 calc R . . . .
C21 C 0.6288(5) 0.8465(3) 0.22073(9) 0.0548(8) Uani 1 1 d . . . . .
H21 H 0.715506 0.787787 0.221051 0.066 Uiso 1 1 calc R . . . .
C22 C 0.5105(5) 0.2217(3) 0.13014(9) 0.0529(8) Uani 1 1 d . . . . .
C23 C 0.6065(7) 0.2561(3) 0.16054(12) 0.0753(12) Uani 1 1 d . . . . .
H23 H 0.570213 0.320372 0.175911 0.090 Uiso 1 1 calc R . . . .
C24 C 0.7564(7) 0.1946(4) 0.16803(13) 0.0797(13) Uani 1 1 d . . . . .
H24 H 0.821689 0.220468 0.188131 0.096 Uiso 1 1 calc R . . . .
C25 C 0.8122(6) 0.0974(3) 0.14700(12) 0.0690(11) Uani 1 1 d . . . . .
C26 C 0.7110(7) 0.0613(4) 0.11705(12) 0.0762(12) Uani 1 1 d . . . . .
H26 H 0.745284 -0.005449 0.102421 0.091 Uiso 1 1 calc R . . . .
C27 C 0.5608(7) 0.1223(4) 0.10850(11) 0.0719(12) Uani 1 1 d . . . . .
H27 H 0.494963 0.096526 0.088482 0.086 Uiso 1 1 calc R . . . .
C28 C 0.9724(7) 0.0307(5) 0.15602(16) 0.0935(15) Uani 1 1 d . . . . .
H28A H 1.055651 0.047921 0.137227 0.140 Uiso 1 1 calc GR . . . .
H28B H 0.951104 -0.057161 0.156946 0.140 Uiso 1 1 calc GR . . . .
H28C H 1.013903 0.058401 0.179692 0.140 Uiso 1 1 calc GR . . . .
O7 O 0.0761(3) 0.6989(3) 0.16041(8) 0.0768(8) Uani 1 1 d . . . . .
H7A H -0.022410 0.722468 0.158305 0.115 Uiso 1 1 calc GR . . . .
C29 C 0.0897(5) 0.6168(4) 0.19172(12) 0.0736(12) Uani 1 1 d . . . . .
H29 H 0.197363 0.571849 0.189293 0.088 Uiso 1 1 calc R . . . .
C30 C -0.0473(8) 0.5235(5) 0.19169(18) 0.1050(18) Uani 1 1 d . . . . .
H30A H -0.154139 0.564110 0.195887 0.158 Uiso 1 1 calc GR . . . .
H30B H -0.027221 0.463904 0.211054 0.158 Uiso 1 1 calc GR . . . .
H30C H -0.049760 0.481824 0.168117 0.158 Uiso 1 1 calc GR . . . .
C31 C 0.0978(9) 0.6905(7) 0.22731(14) 0.117(2) Uani 1 1 d . . . . .
H31A H 0.183977 0.753263 0.225243 0.176 Uiso 1 1 calc GR . . . .
H31B H 0.124733 0.635755 0.247553 0.176 Uiso 1 1 calc GR . . . .
H31C H -0.009997 0.729226 0.231792 0.176 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.425(3) . ?
S1 O6 1.418(3) . ?
S1 N1 1.716(3) . ?
S1 C22 1.746(4) . ?
O1 C3 1.205(4) . ?
O2 C15 1.218(4) . ?
O3 C12 1.184(4) . ?
O4 C12 1.323(4) . ?
O4 C13 1.453(5) . ?
N2 H2 0.8600 . ?
N2 C2 1.448(4) . ?
N2 C15 1.347(4) . ?
N1 C3 1.397(4) . ?
N1 C4 1.449(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.555(4) . ?
C1 C5 1.518(4) . ?
C1 C10 1.503(4) . ?
C2 C3 1.535(4) . ?
C2 C12 1.557(4) . ?
C4 C5 1.387(5) . ?
C4 C9 1.376(5) . ?
C5 C6 1.389(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.283(6) . ?
C11 H11A 0.9300 . ?
C11 H11B 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.369(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.501(4) . ?
C16 C17 1.376(5) . ?
C16 C21 1.381(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.339(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(5) . ?
C22 C27 1.381(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.363(6) . ?
C25 C26 1.396(6) . ?
C25 C28 1.488(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(7) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O7 H7A 0.8200 . ?
O7 C29 1.435(5) . ?
C29 H29 0.9800 . ?
C29 C30 1.473(7) . ?
C29 C31 1.507(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
O5 S1 N1 106.73(15) . . ?
O5 S1 C22 109.52(17) . . ?
O6 S1 O5 119.74(19) . . ?
O6 S1 N1 105.41(15) . . ?
O6 S1 C22 109.26(17) . . ?
N1 S1 C22 105.12(15) . . ?
C12 O4 C13 117.1(3) . . ?
C2 N2 H2 119.0 . . ?
C15 N2 H2 119.0 . . ?
C15 N2 C2 122.1(2) . . ?
C3 N1 S1 118.4(2) . . ?
C3 N1 C4 120.0(2) . . ?
C4 N1 S1 121.6(2) . . ?
C2 C1 H1 107.3 . . ?
C5 C1 H1 107.3 . . ?
C5 C1 C2 106.5(2) . . ?
C10 C1 H1 107.3 . . ?
C10 C1 C2 113.2(3) . . ?
C10 C1 C5 114.8(3) . . ?
N2 C2 C1 108.9(2) . . ?
N2 C2 C3 108.9(2) . . ?
N2 C2 C12 110.4(2) . . ?
C1 C2 C12 110.1(2) . . ?
C3 C2 C1 108.2(2) . . ?
C3 C2 C12 110.3(2) . . ?
O1 C3 N1 122.7(3) . . ?
O1 C3 C2 121.3(3) . . ?
N1 C3 C2 115.9(2) . . ?
C5 C4 N1 117.1(3) . . ?
C9 C4 N1 122.2(3) . . ?
C9 C4 C5 120.7(3) . . ?
C4 C5 C1 118.4(3) . . ?
C4 C5 C6 118.8(3) . . ?
C6 C5 C1 122.7(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(4) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 119.0(4) . . ?
C4 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C1 C10 H10 118.1 . . ?
C11 C10 C1 123.8(4) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
O3 C12 O4 126.7(3) . . ?
O3 C12 C2 124.2(3) . . ?
O4 C12 C2 108.9(3) . . ?
O4 C13 H13A 109.6 . . ?
O4 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 O4 110.2(5) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 N2 122.5(3) . . ?
O2 C15 C16 122.2(3) . . ?
N2 C15 C16 115.3(3) . . ?
C17 C16 C15 123.1(3) . . ?
C17 C16 C21 118.8(3) . . ?
C21 C16 C15 118.0(3) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(4) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.4(3) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 S1 120.0(3) . . ?
C23 C22 C27 119.8(4) . . ?
C27 C22 S1 120.0(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.3(4) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C26 117.3(4) . . ?
C24 C25 C28 121.4(5) . . ?
C26 C25 C28 121.3(4) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(4) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 C26 119.0(4) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O7 H7A 109.5 . . ?
O7 C29 H29 107.3 . . ?
O7 C29 C30 111.3(4) . . ?
O7 C29 C31 110.4(4) . . ?
C30 C29 H29 107.3 . . ?
C30 C29 C31 112.9(4) . . ?
C31 C29 H29 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
