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

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

data_cu_dm17218_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1pbhk2
_database_code_depnum_ccdc_archive 'CCDC 1559224'
_audit_update_record             
;
2017-06-29 deposited with the CCDC.
2017-08-17 downloaded from the CCDC.
;
_audit_creation_date             2017-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H28 N2 O6 S'
_chemical_formula_sum            'C30 H28 N2 O6 S'
_chemical_formula_weight         544.60
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.0717(2)
_cell_length_b                   12.8155(2)
_cell_length_c                   23.4747(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2729.13(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6145
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      3.77
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.3889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1500 before and 0.0860 after correction. The Ratio of minimum to maximum transmission is 0.5163. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14759
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.678
_diffrn_reflns_theta_min         3.766
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                4585
_reflns_number_total             4909
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1813 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.058(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+0.2364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1127
_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:
 C1(H1), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C25(H25), C26(H26), C28(H28), C29(H29)
2.d X=CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C)
;
_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 0.66817(10) 0.72256(6) 0.66668(4) 0.0629(2) Uani 1 1 d . . . . .
O1 O 0.2679(2) 0.56898(18) 0.58035(10) 0.0602(5) Uani 1 1 d . . . . .
O2 O 0.1751(3) 0.3854(3) 0.43950(14) 0.0918(9) Uani 1 1 d . . . . .
O3 O 0.7720(3) 0.6775(2) 0.50792(12) 0.0807(7) Uani 1 1 d . . . . .
O4 O 0.5396(3) 0.65179(18) 0.47898(10) 0.0664(6) Uani 1 1 d . . . . .
O5 O 0.6134(4) 0.80987(16) 0.63534(12) 0.0805(8) Uani 1 1 d . . . . .
O6 O 0.7993(3) 0.7310(2) 0.69949(12) 0.0818(7) Uani 1 1 d . . . . .
N1 N 0.6976(3) 0.62907(17) 0.61884(10) 0.0506(5) Uani 1 1 d . . . . .
N2 N 0.3255(2) 0.45288(17) 0.50714(10) 0.0467(5) Uani 1 1 d . . . . .
C1 C 0.5861(3) 0.6173(2) 0.57404(12) 0.0459(6) Uani 1 1 d . . . . .
H1 H 0.5050 0.6647 0.5835 0.055 Uiso 1 1 calc R . . . .
C2 C 0.5189(3) 0.50475(19) 0.56999(11) 0.0413(5) Uani 1 1 d . . . . .
C3 C 0.5304(3) 0.4521(2) 0.62973(11) 0.0438(6) Uani 1 1 d . . . . .
H3 H 0.4814 0.4977 0.6574 0.053 Uiso 1 1 calc R . . . .
C4 C 0.4556(3) 0.3470(2) 0.63187(14) 0.0544(7) Uani 1 1 d . . . . .
H4 H 0.4797 0.2976 0.6044 0.065 Uiso 1 1 calc R . . . .
C5 C 0.3582(3) 0.3225(3) 0.67081(16) 0.0675(9) Uani 1 1 d . . . . .
H5A H 0.3325 0.3707 0.6987 0.081 Uiso 1 1 calc R . . . .
H5B H 0.3146 0.2568 0.6706 0.081 Uiso 1 1 calc R . . . .
C6 C 0.6922(3) 0.4473(2) 0.64512(12) 0.0459(6) Uani 1 1 d . . . . .
C7 C 0.7744(3) 0.5377(2) 0.63757(13) 0.0486(6) Uani 1 1 d . . . . .
C8 C 0.9243(3) 0.5395(3) 0.64667(15) 0.0616(8) Uani 1 1 d . . . . .
H8 H 0.9780 0.6001 0.6399 0.074 Uiso 1 1 calc R . . . .
C9 C 0.9938(3) 0.4511(3) 0.66587(17) 0.0718(9) Uani 1 1 d . . . . .
H9 H 1.0948 0.4519 0.6726 0.086 Uiso 1 1 calc R . . . .
C10 C 0.9140(4) 0.3607(3) 0.67529(17) 0.0713(9) Uani 1 1 d . . . . .
H10 H 0.9611 0.3015 0.6892 0.086 Uiso 1 1 calc R . . . .
C11 C 0.7643(4) 0.3583(2) 0.66410(14) 0.0578(7) Uani 1 1 d . . . . .
H11 H 0.7118 0.2968 0.6693 0.069 Uiso 1 1 calc R . . . .
C12 C 0.5752(3) 0.43480(19) 0.52334(12) 0.0416(5) Uani 1 1 d . . . . .
C13 C 0.7159(3) 0.3994(2) 0.51239(13) 0.0519(6) Uani 1 1 d . . . . .
H13 H 0.7953 0.4222 0.5342 0.062 Uiso 1 1 calc R . . . .
C14 C 0.7369(4) 0.3288(3) 0.46802(15) 0.0652(8) Uani 1 1 d . . . . .
H14 H 0.8313 0.3049 0.4598 0.078 Uiso 1 1 calc R . . . .
C15 C 0.6202(4) 0.2942(3) 0.43654(16) 0.0683(9) Uani 1 1 d . . . . .
H15 H 0.6365 0.2459 0.4076 0.082 Uiso 1 1 calc R . . . .
C16 C 0.4768(4) 0.3296(2) 0.44671(14) 0.0602(7) Uani 1 1 d . . . . .
H16 H 0.3974 0.3055 0.4254 0.072 Uiso 1 1 calc R . . . .
C17 C 0.4580(3) 0.4019(2) 0.48985(12) 0.0447(6) Uani 1 1 d . . . . .
C18 C 0.3557(3) 0.5165(2) 0.55448(12) 0.0439(5) Uani 1 1 d . . . . .
C19 C 0.1917(3) 0.4508(3) 0.47652(14) 0.0582(7) Uani 1 1 d . . . . .
C20 C 0.0795(4) 0.5319(4) 0.48915(19) 0.0845(12) Uani 1 1 d . . . . .
H20A H 0.0453 0.5237 0.5276 0.127 Uiso 1 1 calc GR . . . .
H20B H -0.0019 0.5246 0.4633 0.127 Uiso 1 1 calc GR . . . .
H20C H 0.1226 0.5998 0.4847 0.127 Uiso 1 1 calc GR . . . .
C21 C 0.6479(3) 0.6527(2) 0.51692(14) 0.0531(6) Uani 1 1 d . . . . .
C22 C 0.5728(6) 0.6833(4) 0.42102(18) 0.0913(13) Uani 1 1 d . . . . .
H22A H 0.4837 0.7097 0.4033 0.110 Uiso 1 1 calc R . . . .
H22B H 0.6442 0.7396 0.4219 0.110 Uiso 1 1 calc R . . . .
C23 C 0.6306(9) 0.5989(5) 0.3868(2) 0.127(2) Uani 1 1 d . . . . .
H23A H 0.6272 0.6181 0.3473 0.191 Uiso 1 1 calc GR . . . .
H23B H 0.5723 0.5374 0.3928 0.191 Uiso 1 1 calc GR . . . .
H23C H 0.7309 0.5853 0.3977 0.191 Uiso 1 1 calc GR . . . .
C24 C 0.5260(4) 0.6752(2) 0.71080(14) 0.0627(8) Uani 1 1 d . . . . .
C25 C 0.5582(5) 0.6037(3) 0.75358(15) 0.0681(9) Uani 1 1 d . . . . .
H25 H 0.6555 0.5861 0.7616 0.082 Uiso 1 1 calc R . . . .
C26 C 0.4450(5) 0.5593(3) 0.78397(17) 0.0751(10) Uani 1 1 d . . . . .
H26 H 0.4667 0.5118 0.8127 0.090 Uiso 1 1 calc R . . . .
C27 C 0.2997(5) 0.5837(3) 0.77261(17) 0.0767(10) Uani 1 1 d . . . . .
C28 C 0.2695(5) 0.6559(3) 0.72996(17) 0.0754(10) Uani 1 1 d . . . . .
H28 H 0.1723 0.6737 0.7220 0.090 Uiso 1 1 calc R . . . .
C29 C 0.3825(4) 0.7016(3) 0.69916(16) 0.0682(9) Uani 1 1 d . . . . .
H29 H 0.3613 0.7499 0.6707 0.082 Uiso 1 1 calc R . . . .
C30 C 0.1759(6) 0.5331(4) 0.8057(2) 0.1010(15) Uani 1 1 d . . . . .
H30A H 0.0855 0.5696 0.7984 0.151 Uiso 1 1 calc GR . . . .
H30B H 0.1977 0.5360 0.8457 0.151 Uiso 1 1 calc GR . . . .
H30C H 0.1659 0.4616 0.7941 0.151 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 1.428(3) . ?
S1 O6 1.422(3) . ?
S1 N1 1.664(2) . ?
S1 C24 1.762(4) . ?
O1 C18 1.206(3) . ?
O2 C19 1.217(4) . ?
O3 C21 1.188(4) . ?
O4 C21 1.326(4) . ?
O4 C22 1.451(5) . ?
N1 C1 1.467(4) . ?
N1 C7 1.432(4) . ?
N2 C17 1.427(3) . ?
N2 C18 1.406(4) . ?
N2 C19 1.411(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.569(3) . ?
C1 C21 1.522(4) . ?
C2 C3 1.560(4) . ?
C2 C12 1.505(4) . ?
C2 C18 1.532(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.509(4) . ?
C3 C6 1.513(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.310(5) . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C6 C7 1.390(4) . ?
C6 C11 1.388(4) . ?
C7 C8 1.377(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(4) . ?
C12 C17 1.388(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.365(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.399(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(4) . ?
C19 C20 1.484(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.445(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.391(5) . ?
C24 C29 1.372(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(6) . ?
C27 C28 1.391(6) . ?
C27 C30 1.511(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(5) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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 105.80(14) . . ?
O5 S1 C24 108.54(18) . . ?
O6 S1 O5 120.69(17) . . ?
O6 S1 N1 106.64(15) . . ?
O6 S1 C24 108.69(18) . . ?
N1 S1 C24 105.44(13) . . ?
C21 O4 C22 118.3(3) . . ?
C1 N1 S1 116.58(19) . . ?
C7 N1 S1 117.4(2) . . ?
C7 N1 C1 118.1(2) . . ?
C18 N2 C17 109.1(2) . . ?
C18 N2 C19 125.5(2) . . ?
C19 N2 C17 124.8(2) . . ?
N1 C1 H1 107.0 . . ?
N1 C1 C2 114.0(2) . . ?
N1 C1 C21 110.3(2) . . ?
C2 C1 H1 107.0 . . ?
C21 C1 H1 107.0 . . ?
C21 C1 C2 111.3(2) . . ?
C3 C2 C1 108.5(2) . . ?
C12 C2 C1 117.4(2) . . ?
C12 C2 C3 111.9(2) . . ?
C12 C2 C18 102.4(2) . . ?
C18 C2 C1 107.4(2) . . ?
C18 C2 C3 108.7(2) . . ?
C2 C3 H3 107.8 . . ?
C4 C3 C2 112.7(2) . . ?
C4 C3 H3 107.8 . . ?
C4 C3 C6 113.1(2) . . ?
C6 C3 C2 107.3(2) . . ?
C6 C3 H3 107.8 . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.7(3) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 H5B 120.0 . . ?
H5A C5 H5B 120.0 . . ?
C7 C6 C3 117.2(2) . . ?
C11 C6 C3 124.6(2) . . ?
C11 C6 C7 118.2(2) . . ?
C6 C7 N1 117.4(2) . . ?
C8 C7 N1 121.0(3) . . ?
C8 C7 C6 121.7(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C2 130.2(2) . . ?
C13 C12 C17 120.2(2) . . ?
C17 C12 C2 109.4(2) . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(3) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 121.4 . . ?
C17 C16 C15 117.2(3) . . ?
C17 C16 H16 121.4 . . ?
C12 C17 N2 110.2(2) . . ?
C16 C17 N2 128.2(3) . . ?
C16 C17 C12 121.6(3) . . ?
O1 C18 N2 126.4(2) . . ?
O1 C18 C2 125.0(2) . . ?
N2 C18 C2 108.6(2) . . ?
O2 C19 N2 118.9(3) . . ?
O2 C19 C20 122.7(3) . . ?
N2 C19 C20 118.4(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 . . ?
O3 C21 O4 125.8(3) . . ?
O3 C21 C1 125.8(3) . . ?
O4 C21 C1 108.4(2) . . ?
O4 C22 H22A 109.0 . . ?
O4 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 O4 112.8(4) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 S1 119.9(3) . . ?
C29 C24 S1 119.5(3) . . ?
C29 C24 C25 120.3(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(4) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 118.5(4) . . ?
C26 C27 C30 120.9(4) . . ?
C28 C27 C30 120.6(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 119.6(4) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
