# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_tor_mthu3
_database_code_depnum_ccdc_archive 'CCDC 2075449'
loop_
_audit_author_name
_audit_author_address
'Milan Gembicky'
;UC San Diego
United States of America
;
_audit_update_record             
;
2021-04-05 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_audit_creation_date             2019-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H26 N2 O9 S'
_chemical_formula_sum            'C33 H26 N2 O9 S'
_chemical_formula_weight         626.62
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.40480(10)
_cell_length_b                   13.6367(4)
_cell_length_c                   20.6903(6)
_cell_angle_alpha                71.1950(10)
_cell_angle_beta                 85.3720(10)
_cell_angle_gamma                85.7510(10)
_cell_volume                     1436.97(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9515
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.53
_cell_measurement_theta_min      3.43
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0738 before and 0.0614 after correction. The Ratio of minimum to maximum transmission is 0.8932. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23073
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         72.648
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.880
_reflns_Friedel_fraction_max     0.823
_reflns_number_gt                9898
_reflns_number_total             10240
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.207
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 4365 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(5)
_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     813
_refine_ls_number_reflns         10240
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.026
_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)+(0.0376P)²+0.0182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0701
_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:
 C8(H8), C9(H9), C10(H10), C11(H11), C8'(H8'), C9'(H9'), C10'(H10'), C11'(H11')
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C12'(H12C,H12D)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), N1'(H1'), C7'(H7'), C15'(H15'), C16'(H16'), C17'(H17'), C18'(H18'),
 C19'(H19'), C22'(H22'), C23'(H23'), C24'(H24'), C25'(H25'), C26'(H26'),
 C29'(H29'), C30'(H30'), C31'(H31'), C32'(H32'), C33'(H33')
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1'(H1'A,H1'B,H1'C)
;
_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 0.53197(10) 0.39405(4) 0.73363(3) 0.02105(12) Uani 1 1 d . . . . .
O1 O 0.0238(3) 0.54612(13) 0.55339(9) 0.0240(4) Uani 1 1 d . . . . .
O2 O -0.2777(3) 0.22655(13) 0.61728(9) 0.0217(3) Uani 1 1 d . . . . .
O3 O -0.0200(3) 0.12619(13) 0.78316(8) 0.0197(3) Uani 1 1 d . . . . .
O4 O 0.3245(3) 0.02845(12) 0.66192(8) 0.0172(3) Uani 1 1 d . . . . .
O5 O 0.7010(3) -0.03859(13) 0.69724(9) 0.0214(3) Uani 1 1 d . . . . .
O6 O 0.2423(3) -0.10929(12) 0.78136(9) 0.0201(3) Uani 1 1 d . . . . .
O7 O 0.5189(4) -0.19670(15) 0.85870(11) 0.0338(5) Uani 1 1 d . . . . .
O8 O 0.2402(3) 0.09678(13) 0.89741(8) 0.0222(4) Uani 1 1 d . . . . .
O9 O 0.0769(3) 0.08463(14) 1.00315(9) 0.0260(4) Uani 1 1 d . . . . .
N1 N -0.1053(4) 0.38246(15) 0.58493(10) 0.0195(4) Uani 1 1 d . . . . .
H1 H -0.2048 0.4035 0.5509 0.023 Uiso 1 1 calc R . . . .
N2 N 0.0559(4) 0.24242(15) 0.67398(10) 0.0159(4) Uani 1 1 d . . . . .
C1 C 0.4465(5) 0.5834(2) 0.63135(14) 0.0289(6) Uani 1 1 d . . . . .
H1A H 0.5696 0.6005 0.6578 0.043 Uiso 1 1 calc GR . . . .
H1B H 0.2954 0.6279 0.6310 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.5146 0.5946 0.5843 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.3852(4) 0.47185(19) 0.66346(12) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.2169(4) 0.41611(18) 0.64508(12) 0.0186(5) Uani 1 1 d . . . . .
C4 C 0.0459(4) 0.45596(18) 0.59106(12) 0.0185(5) Uani 1 1 d . . . . .
C5 C -0.1201(4) 0.27991(18) 0.62553(11) 0.0168(4) Uani 1 1 d . . . . .
C6 C 0.2121(4) 0.31033(17) 0.68834(12) 0.0170(4) Uani 1 1 d . . . . .
C7 C 0.3679(5) 0.28777(18) 0.74003(12) 0.0195(5) Uani 1 1 d . . . . .
H7 H 0.3839 0.2225 0.7748 0.023 Uiso 1 1 calc R . . . .
C8 C 0.0536(4) 0.13348(17) 0.71401(11) 0.0164(4) Uani 1 1 d . . . . .
H8 H -0.0705 0.0995 0.6961 0.020 Uiso 1 1 calc R . . . .
C9 C 0.3043(4) 0.07181(17) 0.71727(12) 0.0165(4) Uani 1 1 d . . . . .
H9 H 0.4448 0.1174 0.7136 0.020 Uiso 1 1 calc R . . . .
C10 C 0.2850(4) -0.01149(17) 0.78876(12) 0.0181(5) Uani 1 1 d . . . . .
H10 H 0.4354 -0.0153 0.8148 0.022 Uiso 1 1 calc R . . . .
C11 C 0.0489(5) 0.02275(18) 0.82434(12) 0.0193(5) Uani 1 1 d . . . . .
H11 H -0.0866 -0.0232 0.8240 0.023 Uiso 1 1 calc R . . . .
C12 C 0.0694(5) 0.02070(19) 0.89700(13) 0.0229(5) Uani 1 1 d . . . . .
H12A H -0.0959 0.0365 0.9167 0.027 Uiso 1 1 calc R . . . .
H12B H 0.1299 -0.0491 0.9251 0.027 Uiso 1 1 calc R . . . .
C13 C 0.5374(4) -0.02855(17) 0.65871(12) 0.0169(4) Uani 1 1 d . . . . .
C14 C 0.5469(4) -0.07911(17) 0.60438(12) 0.0180(5) Uani 1 1 d . . . . .
C15 C 0.3596(4) -0.06266(18) 0.55879(13) 0.0200(5) Uani 1 1 d . . . . .
H15 H 0.2167 -0.0193 0.5622 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3841(5) -0.1104(2) 0.50828(13) 0.0244(5) Uani 1 1 d . . . . .
H16 H 0.2583 -0.0988 0.4767 0.029 Uiso 1 1 calc R . . . .
C17 C 0.5910(5) -0.17463(19) 0.50379(13) 0.0241(5) Uani 1 1 d . . . . .
H17 H 0.6065 -0.2068 0.4691 0.029 Uiso 1 1 calc R . . . .
C18 C 0.7759(5) -0.19227(19) 0.54957(14) 0.0234(5) Uani 1 1 d . . . . .
H18 H 0.9165 -0.2371 0.5467 0.028 Uiso 1 1 calc R . . . .
C19 C 0.7542(4) -0.14385(18) 0.59968(13) 0.0208(5) Uani 1 1 d . . . . .
H19 H 0.8813 -0.1550 0.6308 0.025 Uiso 1 1 calc R . . . .
C20 C 0.3584(5) -0.19616(18) 0.82119(12) 0.0201(5) Uani 1 1 d . . . . .
C21 C 0.2576(5) -0.28947(19) 0.81240(12) 0.0208(5) Uani 1 1 d . . . . .
C22 C 0.0570(5) -0.28019(19) 0.77215(14) 0.0253(5) Uani 1 1 d . . . . .
H22 H -0.0144 -0.2135 0.7490 0.030 Uiso 1 1 calc R . . . .
C23 C -0.0381(5) -0.3678(2) 0.76593(15) 0.0307(6) Uani 1 1 d . . . . .
H23 H -0.1735 -0.3615 0.7380 0.037 Uiso 1 1 calc R . . . .
C24 C 0.0654(6) -0.4656(2) 0.80077(15) 0.0308(6) Uani 1 1 d . . . . .
H24 H 0.0003 -0.5258 0.7965 0.037 Uiso 1 1 calc R . . . .
C25 C 0.2615(5) -0.4752(2) 0.84136(14) 0.0290(6) Uani 1 1 d . . . . .
H25 H 0.3296 -0.5421 0.8654 0.035 Uiso 1 1 calc R . . . .
C26 C 0.3600(5) -0.3873(2) 0.84721(13) 0.0259(5) Uani 1 1 d . . . . .
H26 H 0.4965 -0.3940 0.8748 0.031 Uiso 1 1 calc R . . . .
C27 C 0.2228(5) 0.12190(19) 0.95584(13) 0.0220(5) Uani 1 1 d . . . . .
C28 C 0.4010(5) 0.20115(19) 0.95434(13) 0.0236(5) Uani 1 1 d . . . . .
C29 C 0.6029(5) 0.2247(2) 0.90661(13) 0.0251(5) Uani 1 1 d . . . . .
H29 H 0.6277 0.1916 0.8725 0.030 Uiso 1 1 calc R . . . .
C30 C 0.7689(5) 0.2970(2) 0.90906(15) 0.0315(6) Uani 1 1 d . . . . .
H30 H 0.9083 0.3124 0.8771 0.038 Uiso 1 1 calc R . . . .
C31 C 0.7292(6) 0.3462(2) 0.95833(16) 0.0366(7) Uani 1 1 d . . . . .
H31 H 0.8402 0.3963 0.9596 0.044 Uiso 1 1 calc R . . . .
C32 C 0.5287(6) 0.3227(2) 1.00567(16) 0.0349(6) Uani 1 1 d . . . . .
H32 H 0.5033 0.3567 1.0394 0.042 Uiso 1 1 calc R . . . .
C33 C 0.3644(5) 0.2500(2) 1.00432(14) 0.0288(6) Uani 1 1 d . . . . .
H33 H 0.2279 0.2337 1.0372 0.035 Uiso 1 1 calc R . . . .
S1' S 1.02450(10) 0.61591(4) 0.27475(3) 0.02102(13) Uani 1 1 d . . . . .
O1' O 0.5489(3) 0.47867(13) 0.47789(9) 0.0237(4) Uani 1 1 d . . . . .
O2' O 0.0826(3) 0.77684(13) 0.39733(9) 0.0226(4) Uani 1 1 d . . . . .
O3' O 0.3839(3) 0.87226(12) 0.22112(8) 0.0178(3) Uani 1 1 d . . . . .
O4' O 0.5779(3) 0.98735(12) 0.33471(8) 0.0177(3) Uani 1 1 d . . . . .
O5' O 0.9769(3) 1.03023(14) 0.32502(10) 0.0247(4) Uani 1 1 d . . . . .
O6' O 0.6157(3) 1.11091(12) 0.20856(9) 0.0195(3) Uani 1 1 d . . . . .
O7' O 0.9787(3) 1.15835(14) 0.14839(10) 0.0287(4) Uani 1 1 d . . . . .
O8' O 0.6855(3) 0.89933(13) 0.10373(9) 0.0223(4) Uani 1 1 d . . . . .
O9' O 0.5855(4) 0.92236(15) -0.00394(9) 0.0288(4) Uani 1 1 d . . . . .
N1' N 0.3244(4) 0.62901(15) 0.43357(10) 0.0188(4) Uani 1 1 d . . . . .
H1' H 0.2162 0.6075 0.4686 0.023 Uiso 1 1 calc R . . . .
N2' N 0.4394(4) 0.76095(14) 0.33252(10) 0.0152(4) Uani 1 1 d . . . . .
C1' C 1.0074(5) 0.4398(2) 0.39037(14) 0.0280(6) Uani 1 1 d . . . . .
H1'A H 0.8887 0.3868 0.3946 0.042 Uiso 1 1 calc GR . . . .
H1'B H 1.0462 0.4388 0.4360 0.042 Uiso 1 1 calc GR . . . .
H1'C H 1.1601 0.4254 0.3654 0.042 Uiso 1 1 calc GR . . . .
C2' C 0.8959(4) 0.54435(18) 0.35234(12) 0.0202(5) Uani 1 1 d . . . . .
C3' C 0.6892(4) 0.59708(17) 0.37023(12) 0.0175(4) Uani 1 1 d . . . . .
C4' C 0.5252(4) 0.56138(17) 0.43182(12) 0.0177(5) Uani 1 1 d . . . . .
C5' C 0.2687(4) 0.72647(17) 0.38767(12) 0.0164(4) Uani 1 1 d . . . . .
C6' C 0.6394(4) 0.69596(17) 0.32051(12) 0.0164(4) Uani 1 1 d . . . . .
C7' C 0.8031(4) 0.71581(18) 0.26475(12) 0.0194(5) Uani 1 1 d . . . . .
H7' H 0.7958 0.7763 0.2259 0.023 Uiso 1 1 calc R . . . .
C8' C 0.4129(4) 0.86836(17) 0.28983(11) 0.0155(4) Uani 1 1 d . . . . .
H8' H 0.2617 0.9019 0.3067 0.019 Uiso 1 1 calc R . . . .
C9' C 0.6386(4) 0.93229(17) 0.28692(11) 0.0160(4) Uani 1 1 d . . . . .
H9' H 0.7926 0.8865 0.2988 0.019 Uiso 1 1 calc R . . . .
C10' C 0.6594(4) 1.00444(17) 0.21168(12) 0.0174(4) Uani 1 1 d . . . . .
H10' H 0.8230 0.9928 0.1883 0.021 Uiso 1 1 calc R . . . .
C11' C 0.4416(4) 0.97505(17) 0.17884(12) 0.0187(5) Uani 1 1 d . . . . .
H11' H 0.2949 1.0232 0.1812 0.022 Uiso 1 1 calc R . . . .
C12' C 0.4914(5) 0.97732(18) 0.10609(12) 0.0224(5) Uani 1 1 d . . . . .
H12C H 0.3384 0.9629 0.0882 0.027 Uiso 1 1 calc R . . . .
H12D H 0.5443 1.0467 0.0774 0.027 Uiso 1 1 calc R . . . .
C13' C 0.7675(4) 1.03531(17) 0.34871(12) 0.0183(5) Uani 1 1 d . . . . .
C14' C 0.6809(4) 1.09389(18) 0.39617(12) 0.0187(5) Uani 1 1 d . . . . .
C15' C 0.4484(5) 1.14616(18) 0.39146(13) 0.0219(5) Uani 1 1 d . . . . .
H15' H 0.3382 1.1419 0.3590 0.026 Uiso 1 1 calc R . . . .
C16' C 0.3788(5) 1.20454(19) 0.43444(13) 0.0237(5) Uani 1 1 d . . . . .
H16' H 0.2232 1.2426 0.4301 0.028 Uiso 1 1 calc R . . . .
C17' C 0.5350(5) 1.20773(19) 0.48384(13) 0.0238(5) Uani 1 1 d . . . . .
H17' H 0.4854 1.2471 0.5136 0.029 Uiso 1 1 calc R . . . .
C18' C 0.7633(5) 1.1534(2) 0.48955(14) 0.0259(5) Uani 1 1 d . . . . .
H18' H 0.8689 1.1541 0.5239 0.031 Uiso 1 1 calc R . . . .
C19' C 0.8378(5) 1.0979(2) 0.44520(13) 0.0234(5) Uani 1 1 d . . . . .
H19' H 0.9967 1.0625 0.4483 0.028 Uiso 1 1 calc R . . . .
C20' C 0.7905(4) 1.17926(18) 0.17718(12) 0.0194(5) Uani 1 1 d . . . . .
C21' C 0.7186(5) 1.28307(18) 0.18466(13) 0.0206(5) Uani 1 1 d . . . . .
C22' C 0.4988(5) 1.3009(2) 0.21901(15) 0.0305(6) Uani 1 1 d . . . . .
H22' H 0.3842 1.2476 0.2364 0.037 Uiso 1 1 calc R . . . .
C23' C 0.4458(6) 1.3976(2) 0.22804(17) 0.0363(7) Uani 1 1 d . . . . .
H23' H 0.2940 1.4102 0.2513 0.044 Uiso 1 1 calc R . . . .
C24' C 0.6115(6) 1.4746(2) 0.20358(16) 0.0351(7) Uani 1 1 d . . . . .
H24' H 0.5780 1.5390 0.2118 0.042 Uiso 1 1 calc R . . . .
C25' C 0.8269(6) 1.4583(2) 0.16704(17) 0.0386(7) Uani 1 1 d . . . . .
H25' H 0.9375 1.5128 0.1482 0.046 Uiso 1 1 calc R . . . .
C26' C 0.8822(5) 1.3623(2) 0.15780(16) 0.0316(6) Uani 1 1 d . . . . .
H26' H 1.0316 1.3508 0.1332 0.038 Uiso 1 1 calc R . . . .
C27' C 0.7112(5) 0.8788(2) 0.04368(13) 0.0228(5) Uani 1 1 d . . . . .
C28' C 0.9055(5) 0.7960(2) 0.04431(13) 0.0263(5) Uani 1 1 d . . . . .
C29' C 1.0942(5) 0.7706(2) 0.08976(14) 0.0295(6) Uani 1 1 d . . . . .
H29' H 1.0985 0.8052 0.1228 0.035 Uiso 1 1 calc R . . . .
C30' C 1.2762(6) 0.6945(2) 0.08655(17) 0.0394(7) Uani 1 1 d . . . . .
H30' H 1.4071 0.6781 0.1169 0.047 Uiso 1 1 calc R . . . .
C31' C 1.2677(7) 0.6427(3) 0.03956(19) 0.0479(9) Uani 1 1 d . . . . .
H31' H 1.3924 0.5907 0.0377 0.057 Uiso 1 1 calc R . . . .
C32' C 1.0761(7) 0.6666(3) -0.00534(18) 0.0456(8) Uani 1 1 d . . . . .
H32' H 1.0680 0.6296 -0.0369 0.055 Uiso 1 1 calc R . . . .
C33' C 0.8979(6) 0.7444(2) -0.00374(15) 0.0353(7) Uani 1 1 d . . . . .
H33' H 0.7708 0.7625 -0.0353 0.042 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
S1 C2 1.712(3) . ?
S1 C7 1.718(2) . ?
O1 C4 1.228(3) . ?
O2 C5 1.216(3) . ?
O3 C8 1.427(3) . ?
O3 C11 1.433(3) . ?
O4 C9 1.442(3) . ?
O4 C13 1.349(3) . ?
O5 C13 1.209(3) . ?
O6 C10 1.428(3) . ?
O6 C20 1.349(3) . ?
O7 C20 1.208(3) . ?
O8 C12 1.441(3) . ?
O8 C27 1.353(3) . ?
O9 C27 1.205(3) . ?
N1 C4 1.381(3) . ?
N1 C5 1.384(3) . ?
N2 C5 1.387(3) . ?
N2 C6 1.411(3) . ?
N2 C8 1.449(3) . ?
C1 C2 1.501(3) . ?
C2 C3 1.377(3) . ?
C3 C4 1.449(4) . ?
C3 C6 1.432(3) . ?
C6 C7 1.357(3) . ?
C8 C9 1.535(3) . ?
C9 C10 1.549(3) . ?
C10 C11 1.540(3) . ?
C11 C12 1.508(3) . ?
C13 C14 1.492(3) . ?
C14 C15 1.396(3) . ?
C14 C19 1.391(3) . ?
C15 C16 1.392(4) . ?
C16 C17 1.385(4) . ?
C17 C18 1.387(4) . ?
C18 C19 1.391(4) . ?
C20 C21 1.489(3) . ?
C21 C22 1.394(4) . ?
C21 C26 1.393(3) . ?
C22 C23 1.382(4) . ?
C23 C24 1.395(4) . ?
C24 C25 1.378(4) . ?
C25 C26 1.390(4) . ?
C27 C28 1.491(4) . ?
C28 C29 1.394(4) . ?
C28 C33 1.395(4) . ?
C29 C30 1.397(4) . ?
C30 C31 1.385(5) . ?
C31 C32 1.384(5) . ?
C32 C33 1.387(4) . ?
S1' C2' 1.710(2) . ?
S1' C7' 1.717(2) . ?
O1' C4' 1.226(3) . ?
O2' C5' 1.215(3) . ?
O3' C8' 1.427(3) . ?
O3' C11' 1.434(3) . ?
O4' C9' 1.428(3) . ?
O4' C13' 1.353(3) . ?
O5' C13' 1.203(3) . ?
O6' C10' 1.435(3) . ?
O6' C20' 1.350(3) . ?
O7' C20' 1.200(3) . ?
O8' C12' 1.447(3) . ?
O8' C27' 1.353(3) . ?
O9' C27' 1.206(3) . ?
N1' C4' 1.377(3) . ?
N1' C5' 1.390(3) . ?
N2' C5' 1.387(3) . ?
N2' C6' 1.404(3) . ?
N2' C8' 1.450(3) . ?
C1' C2' 1.497(3) . ?
C2' C3' 1.374(3) . ?
C3' C4' 1.459(3) . ?
C3' C6' 1.430(3) . ?
C6' C7' 1.362(3) . ?
C8' C9' 1.538(3) . ?
C9' C10' 1.551(3) . ?
C10' C11' 1.543(3) . ?
C11' C12' 1.498(3) . ?
C13' C14' 1.482(3) . ?
C14' C15' 1.392(4) . ?
C14' C19' 1.390(3) . ?
C15' C16' 1.387(4) . ?
C16' C17' 1.390(4) . ?
C17' C18' 1.385(4) . ?
C18' C19' 1.385(4) . ?
C20' C21' 1.493(3) . ?
C21' C22' 1.381(4) . ?
C21' C26' 1.390(4) . ?
C22' C23' 1.397(4) . ?
C23' C24' 1.373(4) . ?
C24' C25' 1.380(5) . ?
C25' C26' 1.392(4) . ?
C27' C28' 1.482(4) . ?
C28' C29' 1.391(4) . ?
C28' C33' 1.396(4) . ?
C29' C30' 1.390(4) . ?
C30' C31' 1.379(5) . ?
C31' C32' 1.397(6) . ?
C32' C33' 1.386(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C7 93.74(12) . . ?
C8 O3 C11 106.70(17) . . ?
C13 O4 C9 114.18(17) . . ?
C20 O6 C10 119.48(18) . . ?
C27 O8 C12 113.90(18) . . ?
C4 N1 C5 128.2(2) . . ?
C5 N2 C6 120.79(19) . . ?
C5 N2 C8 117.24(18) . . ?
C6 N2 C8 121.63(19) . . ?
C1 C2 S1 120.83(19) . . ?
C3 C2 S1 109.77(18) . . ?
C3 C2 C1 129.4(2) . . ?
C2 C3 C4 126.5(2) . . ?
C2 C3 C6 113.0(2) . . ?
C6 C3 C4 120.4(2) . . ?
O1 C4 N1 120.0(2) . . ?
O1 C4 C3 126.1(2) . . ?
N1 C4 C3 113.9(2) . . ?
O2 C5 N1 120.6(2) . . ?
O2 C5 N2 123.0(2) . . ?
N1 C5 N2 116.4(2) . . ?
N2 C6 C3 119.5(2) . . ?
C7 C6 N2 127.5(2) . . ?
C7 C6 C3 113.1(2) . . ?
C6 C7 S1 110.32(17) . . ?
O3 C8 N2 108.07(18) . . ?
O3 C8 C9 105.34(18) . . ?
N2 C8 C9 115.96(18) . . ?
O4 C9 C8 107.74(18) . . ?
O4 C9 C10 113.16(17) . . ?
C8 C9 C10 103.17(18) . . ?
O6 C10 C9 109.45(18) . . ?
O6 C10 C11 107.47(18) . . ?
C11 C10 C9 104.32(18) . . ?
O3 C11 C10 106.66(18) . . ?
O3 C11 C12 109.21(19) . . ?
C12 C11 C10 116.3(2) . . ?
O8 C12 C11 109.00(19) . . ?
O4 C13 C14 113.41(19) . . ?
O5 C13 O4 122.7(2) . . ?
O5 C13 C14 123.9(2) . . ?
C15 C14 C13 122.6(2) . . ?
C19 C14 C13 117.4(2) . . ?
C19 C14 C15 120.0(2) . . ?
C16 C15 C14 119.4(2) . . ?
C17 C16 C15 120.3(2) . . ?
C16 C17 C18 120.4(2) . . ?
C17 C18 C19 119.6(2) . . ?
C14 C19 C18 120.2(2) . . ?
O6 C20 C21 110.1(2) . . ?
O7 C20 O6 124.2(2) . . ?
O7 C20 C21 125.7(2) . . ?
C22 C21 C20 120.9(2) . . ?
C26 C21 C20 119.2(2) . . ?
C26 C21 C22 119.9(2) . . ?
C23 C22 C21 120.1(2) . . ?
C22 C23 C24 119.7(3) . . ?
C25 C24 C23 120.4(3) . . ?
C24 C25 C26 120.2(2) . . ?
C25 C26 C21 119.7(3) . . ?
O8 C27 C28 112.5(2) . . ?
O9 C27 O8 123.2(2) . . ?
O9 C27 C28 124.4(2) . . ?
C29 C28 C27 122.3(2) . . ?
C29 C28 C33 120.0(2) . . ?
C33 C28 C27 117.6(2) . . ?
C28 C29 C30 119.9(3) . . ?
C31 C30 C29 119.7(3) . . ?
C32 C31 C30 120.3(3) . . ?
C31 C32 C33 120.5(3) . . ?
C32 C33 C28 119.5(3) . . ?
C2' S1' C7' 93.66(12) . . ?
C8' O3' C11' 106.23(16) . . ?
C13' O4' C9' 115.60(18) . . ?
C20' O6' C10' 119.08(18) . . ?
C27' O8' C12' 113.96(19) . . ?
C4' N1' C5' 129.0(2) . . ?
C5' N2' C6' 121.30(19) . . ?
C5' N2' C8' 117.69(19) . . ?
C6' N2' C8' 120.92(19) . . ?
C1' C2' S1' 120.91(19) . . ?
C3' C2' S1' 109.98(18) . . ?
C3' C2' C1' 129.1(2) . . ?
C2' C3' C4' 126.8(2) . . ?
C2' C3' C6' 113.1(2) . . ?
C6' C3' C4' 120.1(2) . . ?
O1' C4' N1' 120.6(2) . . ?
O1' C4' C3' 126.0(2) . . ?
N1' C4' C3' 113.4(2) . . ?
O2' C5' N1' 120.6(2) . . ?
O2' C5' N2' 123.7(2) . . ?
N2' C5' N1' 115.7(2) . . ?
N2' C6' C3' 120.0(2) . . ?
C7' C6' N2' 127.2(2) . . ?
C7' C6' C3' 112.9(2) . . ?
C6' C7' S1' 110.36(18) . . ?
O3' C8' N2' 109.19(17) . . ?
O3' C8' C9' 105.99(17) . . ?
N2' C8' C9' 114.25(19) . . ?
O4' C9' C8' 105.95(18) . . ?
O4' C9' C10' 113.08(18) . . ?
C8' C9' C10' 103.94(18) . . ?
O6' C10' C9' 110.45(18) . . ?
O6' C10' C11' 107.62(18) . . ?
C11' C10' C9' 103.76(18) . . ?
O3' C11' C10' 105.57(18) . . ?
O3' C11' C12' 109.77(18) . . ?
C12' C11' C10' 115.6(2) . . ?
O8' C12' C11' 108.59(19) . . ?
O4' C13' C14' 110.94(19) . . ?
O5' C13' O4' 123.5(2) . . ?
O5' C13' C14' 125.6(2) . . ?
C15' C14' C13' 121.1(2) . . ?
C19' C14' C13' 119.0(2) . . ?
C19' C14' C15' 119.9(2) . . ?
C16' C15' C14' 119.5(2) . . ?
C15' C16' C17' 120.5(2) . . ?
C18' C17' C16' 119.7(2) . . ?
C17' C18' C19' 120.1(2) . . ?
C18' C19' C14' 120.2(2) . . ?
O6' C20' C21' 110.5(2) . . ?
O7' C20' O6' 124.3(2) . . ?
O7' C20' C21' 125.1(2) . . ?
C22' C21' C20' 121.7(2) . . ?
C22' C21' C26' 119.8(2) . . ?
C26' C21' C20' 118.5(2) . . ?
C21' C22' C23' 119.7(3) . . ?
C24' C23' C22' 120.5(3) . . ?
C23' C24' C25' 120.0(3) . . ?
C24' C25' C26' 120.1(3) . . ?
C21' C26' C25' 119.9(3) . . ?
O8' C27' C28' 112.2(2) . . ?
O9' C27' O8' 123.1(2) . . ?
O9' C27' C28' 124.7(2) . . ?
C29' C28' C27' 122.2(2) . . ?
C29' C28' C33' 120.1(3) . . ?
C33' C28' C27' 117.7(3) . . ?
C30' C29' C28' 119.7(3) . . ?
C31' C30' C29' 120.3(3) . . ?
C30' C31' C32' 120.2(3) . . ?
C33' C32' C31' 119.8(3) . . ?
C32' C33' C28' 119.9(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1' 0.88 2.06 2.924(3) 168.3 1_455
N1' H1' O1 0.88 1.94 2.807(3) 170.5 .

_olex2_submission_special_instructions 'No special instructions were received'
