# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_jh036
_database_code_depnum_ccdc_archive 'CCDC 2161840'
loop_
_audit_author_name
_audit_author_address
'Brian Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;
_audit_creation_date             2021-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H15 O4 S, C19 H28 N O3, H2 O'
_chemical_formula_sum            'C29 H45 N O8 S'
_chemical_formula_weight         567.72
_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 0.0033 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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.8124(7)
_cell_length_b                   10.5313(7)
_cell_length_c                   27.852(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.936(2)
_cell_angle_gamma                90
_cell_volume                     2877.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9082
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 114408 reflections, Rint = 0.0417
 (68615 with I > 3sig(I), Rint = 0.0341)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_recrystallization_method 
'The material was recrystallised from acetone by slow evaporation'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            16775
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.571
_diffrn_reflns_theta_min         1.462
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                15382
_reflns_number_total             16775
_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 V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 6553 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         16775
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.042
_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)+(0.0553P)²+0.3455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0911
_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:
 C43(H43), C53(H53), C7(H7), C10(H10), C17(H17), C26(H26), C29(H29), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C49(H49A,
 H49B), C51(H51A,H51B), C52(H52A,H52B), C54(H54A,H54B), C4(H4A,H4B), C5(H5A,
 H5B), C6(H6A,H6B), C9(H9A,H9B), C16(H16A,H16B), C23(H23A,H23B), C24(H24A,H24B),
  C25(H25A,H25B), C28(H28A,H28B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C12(H12), C21(H21), C31(H31)
2.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.32225(5) 0.41565(5) 0.45388(2) 0.01279(10) Uani 1 1 d . . . . .
O9 O 0.34699(16) 0.55293(16) 0.45018(5) 0.0185(3) Uani 1 1 d . . . . .
O10 O 0.18454(16) 0.38596(16) 0.46848(5) 0.0190(3) Uani 1 1 d . . . . .
O11 O 0.42745(16) 0.35421(17) 0.48340(5) 0.0203(3) Uani 1 1 d . . . . .
O12 O 0.36767(18) 0.59605(17) 0.34323(6) 0.0237(3) Uani 1 1 d . . . . .
C39 C 0.3470(2) 0.3491(2) 0.39545(7) 0.0159(4) Uani 1 1 d . . . . .
H39A H 0.442217 0.367290 0.386488 0.019 Uiso 1 1 calc R U . . .
H39B H 0.339195 0.255730 0.398632 0.019 Uiso 1 1 calc R U . . .
C40 C 0.2562(2) 0.3885(2) 0.35320(6) 0.0137(4) Uani 1 1 d . . . . .
C41 C 0.0995(2) 0.3981(2) 0.36161(7) 0.0167(4) Uani 1 1 d . . . . .
H41A H 0.068561 0.329569 0.383184 0.020 Uiso 1 1 calc R U . . .
H41B H 0.075675 0.481167 0.375825 0.020 Uiso 1 1 calc R U . . .
C42 C 0.0344(2) 0.3834(2) 0.31046(7) 0.0205(4) Uani 1 1 d . . . . .
H42A H -0.020863 0.304984 0.307973 0.025 Uiso 1 1 calc R U . . .
H42B H -0.023450 0.457389 0.302068 0.025 Uiso 1 1 calc R U . . .
C43 C 0.1604(2) 0.3763(2) 0.27816(7) 0.0179(4) Uani 1 1 d . . . . .
H43 H 0.141522 0.341356 0.245344 0.021 Uiso 1 1 calc R U . . .
C44 C 0.2250(2) 0.5090(2) 0.27857(7) 0.0207(4) Uani 1 1 d . . . . .
H44A H 0.292564 0.518194 0.252800 0.025 Uiso 1 1 calc R U . . .
H44B H 0.154964 0.576237 0.275010 0.025 Uiso 1 1 calc R U . . .
C45 C 0.2932(2) 0.5129(2) 0.32824(7) 0.0161(4) Uani 1 1 d . . . . .
C46 C 0.2618(2) 0.2964(2) 0.30890(6) 0.0154(4) Uani 1 1 d . . . . .
C47 C 0.4053(2) 0.2876(3) 0.28775(7) 0.0225(5) Uani 1 1 d . . . . .
H47A H 0.439833 0.373295 0.281558 0.034 Uiso 1 1 calc R U . . .
H47B H 0.401086 0.239698 0.257600 0.034 Uiso 1 1 calc R U . . .
H47C H 0.466379 0.244290 0.310601 0.034 Uiso 1 1 calc R U . . .
C48 C 0.2127(3) 0.1618(2) 0.31887(8) 0.0237(5) Uani 1 1 d . . . . .
H48A H 0.283163 0.115691 0.337104 0.035 Uiso 1 1 calc R U . . .
H48B H 0.194477 0.118082 0.288378 0.035 Uiso 1 1 calc R U . . .
H48C H 0.128984 0.165175 0.337521 0.035 Uiso 1 1 calc R U . . .
S2 S 0.81359(5) 0.29958(5) 0.02869(2) 0.01118(9) Uani 1 1 d . . . . .
O13 O 0.70592(15) 0.38534(15) 0.01325(5) 0.0161(3) Uani 1 1 d . . . . .
O14 O 0.82349(15) 0.18545(15) -0.00119(5) 0.0163(3) Uani 1 1 d . . . . .
O15 O 0.94554(15) 0.36392(15) 0.03418(5) 0.0158(3) Uani 1 1 d . . . . .
O16 O 0.50924(15) 0.37842(16) 0.09463(5) 0.0174(3) Uani 1 1 d . . . . .
C49 C 0.7732(2) 0.2380(2) 0.08664(6) 0.0119(3) Uani 1 1 d . . . . .
H49A H 0.694924 0.179493 0.082399 0.014 Uiso 1 1 calc R U . . .
H49B H 0.851655 0.186176 0.097823 0.014 Uiso 1 1 calc R U . . .
C50 C 0.7385(2) 0.32976(19) 0.12683(6) 0.0116(4) Uani 1 1 d . . . . .
C51 C 0.8305(2) 0.4492(2) 0.13334(7) 0.0172(4) Uani 1 1 d . . . . .
H51A H 0.800436 0.518273 0.111534 0.021 Uiso 1 1 calc R U . . .
H51B H 0.926898 0.428581 0.126758 0.021 Uiso 1 1 calc R U . . .
C52 C 0.8130(3) 0.4883(2) 0.18682(7) 0.0215(4) Uani 1 1 d . . . . .
H52A H 0.899135 0.477600 0.205402 0.026 Uiso 1 1 calc R U . . .
H52B H 0.781991 0.577408 0.189553 0.026 Uiso 1 1 calc R U . . .
C53 C 0.7032(2) 0.3952(2) 0.20382(7) 0.0165(4) Uani 1 1 d . . . . .
H53 H 0.695551 0.388536 0.239489 0.020 Uiso 1 1 calc R U . . .
C54 C 0.5700(2) 0.4328(2) 0.17741(7) 0.0179(4) Uani 1 1 d . . . . .
H54A H 0.489804 0.392668 0.192271 0.022 Uiso 1 1 calc R U . . .
H54B H 0.557520 0.526094 0.176999 0.022 Uiso 1 1 calc R U . . .
C55 C 0.5934(2) 0.3809(2) 0.12691(7) 0.0133(4) Uani 1 1 d . . . . .
C56 C 0.7428(2) 0.2697(2) 0.17853(6) 0.0137(4) Uani 1 1 d . . . . .
C57 C 0.6394(2) 0.1627(2) 0.18472(7) 0.0170(4) Uani 1 1 d . . . . .
H57A H 0.548976 0.192062 0.174191 0.026 Uiso 1 1 calc R U . . .
H57B H 0.636688 0.138002 0.218616 0.026 Uiso 1 1 calc R U . . .
H57C H 0.666253 0.089495 0.165339 0.026 Uiso 1 1 calc R U . . .
C58 C 0.8832(2) 0.2196(2) 0.19366(7) 0.0208(5) Uani 1 1 d . . . . .
H58A H 0.898729 0.136972 0.178487 0.031 Uiso 1 1 calc R U . . .
H58B H 0.887491 0.210001 0.228655 0.031 Uiso 1 1 calc R U . . .
H58C H 0.953479 0.279566 0.183545 0.031 Uiso 1 1 calc R U . . .
O1 O -0.07421(16) 0.74448(17) 0.26621(5) 0.0203(3) Uani 1 1 d . . . . .
O2 O -0.23665(16) 0.63687(17) 0.32518(5) 0.0200(3) Uani 1 1 d . . . . .
O3 O -0.03972(16) 0.60379(16) 0.57593(5) 0.0174(3) Uani 1 1 d . . . . .
N1 N 0.20486(17) 0.76380(17) 0.47586(5) 0.0115(3) Uani 1 1 d . . . . .
C1 C -0.0343(2) 0.7503(2) 0.31355(7) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.0853(2) 0.8033(2) 0.33077(7) 0.0159(4) Uani 1 1 d . . . . .
H2 H 0.146840 0.840673 0.308907 0.019 Uiso 1 1 calc R U . . .
C3 C 0.1177(2) 0.8030(2) 0.38019(6) 0.0139(4) Uani 1 1 d . . . . .
C4 C 0.2552(2) 0.8523(2) 0.39644(7) 0.0162(4) Uani 1 1 d . . . . .
H4A H 0.274190 0.932845 0.379473 0.019 Uiso 1 1 calc R U . . .
H4B H 0.326159 0.790289 0.387420 0.019 Uiso 1 1 calc R U . . .
C5 C 0.2642(2) 0.8753(2) 0.45008(7) 0.0145(4) Uani 1 1 d . . . . .
H5A H 0.360646 0.886964 0.460136 0.017 Uiso 1 1 calc R U . . .
H5B H 0.213480 0.953351 0.458291 0.017 Uiso 1 1 calc R U . . .
C6 C 0.2356(2) 0.7730(2) 0.52865(6) 0.0147(4) Uani 1 1 d . . . . .
H6A H 0.187330 0.847035 0.542178 0.018 Uiso 1 1 calc R U . . .
H6B H 0.334660 0.785917 0.533874 0.018 Uiso 1 1 calc R U . . .
C7 C 0.1910(2) 0.6524(2) 0.55439(6) 0.0134(4) Uani 1 1 d . . . . .
H7 H 0.241936 0.579785 0.540103 0.016 Uiso 1 1 calc R U . . .
C8 C 0.0403(2) 0.6298(2) 0.54461(6) 0.0132(4) Uani 1 1 d . . . . .
C9 C -0.0033(2) 0.6375(2) 0.49219(6) 0.0127(4) Uani 1 1 d . . . . .
H9A H -0.104119 0.639669 0.490122 0.015 Uiso 1 1 calc R U . . .
H9B H 0.027425 0.559749 0.475553 0.015 Uiso 1 1 calc R U . . .
C10 C 0.05321(19) 0.7536(2) 0.46614(6) 0.0116(3) Uani 1 1 d . . . . .
H10 H 0.008601 0.831029 0.479490 0.014 Uiso 1 1 calc R U . . .
C11 C 0.0261(2) 0.7510(2) 0.41215(6) 0.0123(4) Uani 1 1 d . . . . .
C12 C -0.0958(2) 0.6961(2) 0.39472(6) 0.0133(4) Uani 1 1 d . . . . .
H12 H -0.158738 0.660818 0.416595 0.016 Uiso 1 1 calc R U . . .
C13 C -0.1246(2) 0.6930(2) 0.34581(7) 0.0151(4) Uani 1 1 d . . . . .
C14 C 0.0077(2) 0.8123(3) 0.23288(7) 0.0240(5) Uani 1 1 d . . . . .
H14A H -0.032989 0.805457 0.200621 0.036 Uiso 1 1 calc R U . . .
H14B H 0.099734 0.776164 0.232897 0.036 Uiso 1 1 calc R U . . .
H14C H 0.012570 0.901920 0.242279 0.036 Uiso 1 1 calc R U . . .
C15 C -0.3143(3) 0.5557(3) 0.35517(8) 0.0283(6) Uani 1 1 d . . . . .
H15A H -0.385097 0.513235 0.335853 0.042 Uiso 1 1 calc R U . . .
H15B H -0.356950 0.606216 0.380367 0.042 Uiso 1 1 calc R U . . .
H15C H -0.254161 0.491901 0.369909 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2271(2) 0.6565(2) 0.60800(6) 0.0154(4) Uani 1 1 d . . . . .
H16A H 0.157626 0.707576 0.624680 0.018 Uiso 1 1 calc R U . . .
H16B H 0.315993 0.699747 0.612389 0.018 Uiso 1 1 calc R U . . .
C17 C 0.2353(2) 0.5248(2) 0.63147(7) 0.0159(4) Uani 1 1 d . . . . .
H17 H 0.155037 0.473958 0.620072 0.019 Uiso 1 1 calc R U . . .
C18 C 0.3655(3) 0.4539(3) 0.61740(8) 0.0256(5) Uani 1 1 d . . . . .
H18A H 0.366306 0.442563 0.582489 0.038 Uiso 1 1 calc R U . . .
H18B H 0.367680 0.370700 0.633121 0.038 Uiso 1 1 calc R U . . .
H18C H 0.445443 0.503351 0.627621 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2276(3) 0.5381(3) 0.68601(7) 0.0233(5) Uani 1 1 d . . . . .
H19A H 0.301016 0.593846 0.697582 0.035 Uiso 1 1 calc R U . . .
H19B H 0.237376 0.454279 0.700954 0.035 Uiso 1 1 calc R U . . .
H19C H 0.139320 0.574700 0.694466 0.035 Uiso 1 1 calc R U . . .
O4 O 0.42315(15) 0.75795(16) 0.22959(5) 0.0171(3) Uani 1 1 d . . . . .
O5 O 0.25885(15) 0.66065(17) 0.16725(5) 0.0183(3) Uani 1 1 d . . . . .
O6 O 0.49466(15) 0.56712(15) -0.07296(5) 0.0149(3) Uani 1 1 d . . . . .
N2 N 0.71751(16) 0.77289(17) 0.02438(5) 0.0104(3) Uani 1 1 d . . . . .
C20 C 0.4681(2) 0.7614(2) 0.18347(6) 0.0129(4) Uani 1 1 d . . . . .
C21 C 0.59142(19) 0.8081(2) 0.16861(6) 0.0133(4) Uani 1 1 d . . . . .
H21 H 0.652928 0.843530 0.191652 0.016 Uiso 1 1 calc R U . . .
C22 C 0.62836(19) 0.8046(2) 0.12000(6) 0.0116(3) Uani 1 1 d . . . . .
C23 C 0.7648(2) 0.8553(2) 0.10510(7) 0.0140(4) Uani 1 1 d . . . . .
H23A H 0.836055 0.791700 0.112903 0.017 Uiso 1 1 calc R U . . .
H23B H 0.785679 0.933215 0.123706 0.017 Uiso 1 1 calc R U . . .
C24 C 0.7690(2) 0.8859(2) 0.05167(7) 0.0130(4) Uani 1 1 d . . . . .
H24A H 0.711157 0.960770 0.044429 0.016 Uiso 1 1 calc R U . . .
H24B H 0.863515 0.905634 0.042272 0.016 Uiso 1 1 calc R U . . .
C25 C 0.7419(2) 0.7844(2) -0.02851(6) 0.0136(4) Uani 1 1 d . . . . .
H25A H 0.837286 0.810591 -0.033998 0.016 Uiso 1 1 calc R U . . .
H25B H 0.680729 0.849790 -0.042606 0.016 Uiso 1 1 calc R U . . .
C26 C 0.7141(2) 0.6555(2) -0.05249(7) 0.0136(4) Uani 1 1 d . . . . .
H26 H 0.777111 0.592193 -0.037144 0.016 Uiso 1 1 calc R U . . .
C27 C 0.5700(2) 0.6135(2) -0.04246(6) 0.0120(3) Uani 1 1 d . . . . .
C28 C 0.5251(2) 0.6266(2) 0.00895(6) 0.0125(4) Uani 1 1 d . . . . .
H28A H 0.563074 0.554856 0.027827 0.015 Uiso 1 1 calc R U . . .
H28B H 0.424524 0.620171 0.009724 0.015 Uiso 1 1 calc R U . . .
C29 C 0.56854(19) 0.7508(2) 0.03305(6) 0.0103(3) Uani 1 1 d . . . . .
H29 H 0.516318 0.821383 0.017330 0.012 Uiso 1 1 calc R U . . .
C30 C 0.53793(19) 0.7532(2) 0.08633(6) 0.0110(3) Uani 1 1 d . . . . .
C31 C 0.41146(19) 0.7060(2) 0.10130(6) 0.0124(4) Uani 1 1 d . . . . .
H31 H 0.349140 0.672019 0.078208 0.015 Uiso 1 1 calc R U . . .
C32 C 0.3767(2) 0.7083(2) 0.14912(7) 0.0132(4) Uani 1 1 d . . . . .
C33 C 0.5109(2) 0.8125(3) 0.26571(7) 0.0219(5) Uani 1 1 d . . . . .
H33A H 0.523629 0.903034 0.259007 0.033 Uiso 1 1 calc R U . . .
H33B H 0.599394 0.769431 0.265540 0.033 Uiso 1 1 calc R U . . .
H33C H 0.469553 0.802313 0.297273 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1778(3) 0.5842(3) 0.13583(8) 0.0304(6) Uani 1 1 d . . . . .
H34A H 0.138497 0.637381 0.110258 0.046 Uiso 1 1 calc R U . . .
H34B H 0.104359 0.544519 0.153925 0.046 Uiso 1 1 calc R U . . .
H34C H 0.234776 0.518106 0.121642 0.046 Uiso 1 1 calc R U . . .
C35 C 0.7458(2) 0.6590(2) -0.10621(7) 0.0151(4) Uani 1 1 d . . . . .
H35A H 0.673786 0.708397 -0.123080 0.018 Uiso 1 1 calc R U . . .
H35B H 0.833252 0.704211 -0.110560 0.018 Uiso 1 1 calc R U . . .
C36 C 0.7556(2) 0.5277(2) -0.12963(7) 0.0169(4) Uani 1 1 d . . . . .
H36 H 0.672284 0.478417 -0.121137 0.020 Uiso 1 1 calc R U . . .
C37 C 0.7576(2) 0.5420(3) -0.18435(7) 0.0223(5) Uani 1 1 d . . . . .
H37A H 0.676182 0.588392 -0.195228 0.034 Uiso 1 1 calc R U . . .
H37B H 0.758559 0.457785 -0.199293 0.034 Uiso 1 1 calc R U . . .
H37C H 0.839281 0.589090 -0.193540 0.034 Uiso 1 1 calc R U . . .
C38 C 0.8804(2) 0.4531(3) -0.11174(8) 0.0234(5) Uani 1 1 d . . . . .
H38A H 0.963285 0.501427 -0.118492 0.035 Uiso 1 1 calc R U . . .
H38B H 0.883815 0.371001 -0.128208 0.035 Uiso 1 1 calc R U . . .
H38C H 0.873992 0.439291 -0.077052 0.035 Uiso 1 1 calc R U . . .
O7 O 0.35774(19) 0.1129(2) 0.52469(7) 0.0264(4) Uani 1 1 d . . . . .
O8 O 0.93528(16) 0.62331(17) 0.04310(5) 0.0154(3) Uani 1 1 d . . . . .
H1 H 0.243(3) 0.689(3) 0.4676(10) 0.023(7) Uiso 1 1 d . . . . .
H8A H 0.942(3) 0.550(4) 0.0416(11) 0.028(9) Uiso 1 1 d . . . . .
H2A H 0.770(3) 0.703(3) 0.0332(10) 0.021(7) Uiso 1 1 d . . . . .
H8B H 1.013(4) 0.651(4) 0.0291(12) 0.039(9) Uiso 1 1 d . . . . .
H7A H 0.378(4) 0.185(4) 0.5146(12) 0.038(9) Uiso 1 1 d . . . . .
H7B H 0.435(4) 0.084(4) 0.5300(11) 0.035(9) Uiso 1 1 d . . . . .


_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 O9 1.4698(17) . ?
S1 O10 1.4516(16) . ?
S1 O11 1.4603(16) . ?
S1 C39 1.792(2) . ?
O12 C45 1.210(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.522(3) . ?
C40 C41 1.562(3) . ?
C40 C45 1.530(3) . ?
C40 C46 1.571(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.560(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.542(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.534(3) . ?
C43 C46 1.550(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.528(3) . ?
C46 C47 1.538(3) . ?
C46 C48 1.524(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
S2 O13 1.4498(15) . ?
S2 O14 1.4661(16) . ?
S2 O15 1.4672(15) . ?
S2 C49 1.7899(19) . ?
O16 C55 1.211(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.521(3) . ?
C50 C51 1.557(3) . ?
C50 C55 1.522(3) . ?
C50 C56 1.573(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.558(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.537(3) . ?
C53 H53 1.0000 . ?
C53 C54 1.541(3) . ?
C53 C56 1.550(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.530(3) . ?
C56 C57 1.527(3) . ?
C56 C58 1.529(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O1 C1 1.371(2) . ?
O1 C14 1.429(3) . ?
O2 C13 1.366(2) . ?
O2 C15 1.424(3) . ?
O3 C8 1.214(2) . ?
N1 C5 1.499(3) . ?
N1 C6 1.499(2) . ?
N1 C10 1.512(2) . ?
N1 H1 0.91(3) . ?
C1 C2 1.378(3) . ?
C1 C13 1.408(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.408(2) . ?
C3 C4 1.508(3) . ?
C3 C11 1.389(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.514(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.526(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.518(3) . ?
C7 C16 1.530(2) . ?
C8 C9 1.517(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.531(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.523(2) . ?
C11 C12 1.408(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.535(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.535(3) . ?
C17 C19 1.529(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O4 C20 1.365(2) . ?
O4 C33 1.433(2) . ?
O5 C32 1.365(2) . ?
O5 C34 1.422(3) . ?
O6 C27 1.219(2) . ?
N2 C24 1.496(3) . ?
N2 C25 1.501(2) . ?
N2 C29 1.504(2) . ?
N2 H2A 0.93(3) . ?
C20 C21 1.377(3) . ?
C20 C32 1.415(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.408(2) . ?
C22 C23 1.506(3) . ?
C22 C30 1.390(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.524(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.536(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.513(3) . ?
C26 C35 1.534(3) . ?
C27 C28 1.511(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.527(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.519(2) . ?
C30 C31 1.406(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.533(3) . ?
C36 H36 1.0000 . ?
C36 C37 1.532(3) . ?
C36 C38 1.531(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O7 H7A 0.83(4) . ?
O7 H7B 0.83(4) . ?
O8 H8A 0.78(4) . ?
O8 H8B 0.90(4) . ?

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
O9 S1 C39 107.23(10) . . ?
O10 S1 O9 112.77(10) . . ?
O10 S1 O11 113.54(10) . . ?
O10 S1 C39 108.09(10) . . ?
O11 S1 O9 111.06(10) . . ?
O11 S1 C39 103.48(9) . . ?
S1 C39 H39A 107.2 . . ?
S1 C39 H39B 107.2 . . ?
H39A C39 H39B 106.8 . . ?
C40 C39 S1 120.59(15) . . ?
C40 C39 H39A 107.2 . . ?
C40 C39 H39B 107.2 . . ?
C39 C40 C41 117.82(16) . . ?
C39 C40 C45 116.40(18) . . ?
C39 C40 C46 114.26(17) . . ?
C41 C40 C46 101.83(16) . . ?
C45 C40 C41 104.77(17) . . ?
C45 C40 C46 99.21(15) . . ?
C40 C41 H41A 110.9 . . ?
C40 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 C40 104.24(15) . . ?
C42 C41 H41A 110.9 . . ?
C42 C41 H41B 110.9 . . ?
C41 C42 H42A 111.3 . . ?
C41 C42 H42B 111.3 . . ?
H42A C42 H42B 109.2 . . ?
C43 C42 C41 102.55(17) . . ?
C43 C42 H42A 111.3 . . ?
C43 C42 H42B 111.3 . . ?
C42 C43 H43 114.4 . . ?
C42 C43 C46 102.55(16) . . ?
C44 C43 C42 106.64(19) . . ?
C44 C43 H43 114.4 . . ?
C44 C43 C46 103.25(17) . . ?
C46 C43 H43 114.4 . . ?
C43 C44 H44A 111.4 . . ?
C43 C44 H44B 111.4 . . ?
H44A C44 H44B 109.3 . . ?
C45 C44 C43 101.89(17) . . ?
C45 C44 H44A 111.4 . . ?
C45 C44 H44B 111.4 . . ?
O12 C45 C40 127.55(19) . . ?
O12 C45 C44 125.8(2) . . ?
C44 C45 C40 106.53(17) . . ?
C43 C46 C40 93.91(16) . . ?
C47 C46 C40 112.48(17) . . ?
C47 C46 C43 113.86(16) . . ?
C48 C46 C40 114.58(16) . . ?
C48 C46 C43 113.80(18) . . ?
C48 C46 C47 107.92(19) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O13 S2 O14 113.40(9) . . ?
O13 S2 O15 112.38(9) . . ?
O13 S2 C49 108.78(9) . . ?
O14 S2 O15 111.80(9) . . ?
O14 S2 C49 103.45(9) . . ?
O15 S2 C49 106.35(9) . . ?
S2 C49 H49A 107.5 . . ?
S2 C49 H49B 107.5 . . ?
H49A C49 H49B 107.0 . . ?
C50 C49 S2 119.26(14) . . ?
C50 C49 H49A 107.5 . . ?
C50 C49 H49B 107.5 . . ?
C49 C50 C51 117.54(16) . . ?
C49 C50 C55 116.50(16) . . ?
C49 C50 C56 114.53(16) . . ?
C51 C50 C56 102.21(15) . . ?
C55 C50 C51 104.75(17) . . ?
C55 C50 C56 98.73(15) . . ?
C50 C51 H51A 110.8 . . ?
C50 C51 H51B 110.8 . . ?
C50 C51 C52 104.61(16) . . ?
H51A C51 H51B 108.9 . . ?
C52 C51 H51A 110.8 . . ?
C52 C51 H51B 110.8 . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C53 C52 C51 102.39(17) . . ?
C53 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
C52 C53 H53 114.5 . . ?
C52 C53 C54 106.40(18) . . ?
C52 C53 C56 102.83(16) . . ?
C54 C53 H53 114.5 . . ?
C54 C53 C56 102.65(16) . . ?
C56 C53 H53 114.5 . . ?
C53 C54 H54A 111.4 . . ?
C53 C54 H54B 111.4 . . ?
H54A C54 H54B 109.2 . . ?
C55 C54 C53 102.00(16) . . ?
C55 C54 H54A 111.4 . . ?
C55 C54 H54B 111.4 . . ?
O16 C55 C50 128.15(18) . . ?
O16 C55 C54 125.39(19) . . ?
C50 C55 C54 106.41(16) . . ?
C53 C56 C50 94.02(15) . . ?
C57 C56 C50 113.10(16) . . ?
C57 C56 C53 113.96(17) . . ?
C57 C56 C58 108.14(18) . . ?
C58 C56 C50 113.68(16) . . ?
C58 C56 C53 113.61(17) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C1 O1 C14 116.58(17) . . ?
C13 O2 C15 116.56(16) . . ?
C5 N1 C6 110.23(15) . . ?
C5 N1 C10 111.04(15) . . ?
C5 N1 H1 113.3(19) . . ?
C6 N1 C10 111.20(14) . . ?
C6 N1 H1 103.0(18) . . ?
C10 N1 H1 107.8(19) . . ?
O1 C1 C2 125.52(18) . . ?
O1 C1 C13 114.94(18) . . ?
C2 C1 C13 119.52(17) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.14(18) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 118.67(17) . . ?
C11 C3 C2 119.27(18) . . ?
C11 C3 C4 121.95(16) . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 112.86(16) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
N1 C5 C4 109.31(17) . . ?
N1 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 C7 110.63(16) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 H7 107.5 . . ?
C6 C7 C16 111.81(17) . . ?
C8 C7 C6 109.43(16) . . ?
C8 C7 H7 107.5 . . ?
C8 C7 C16 112.89(16) . . ?
C16 C7 H7 107.5 . . ?
O3 C8 C7 123.09(17) . . ?
O3 C8 C9 121.87(18) . . ?
C9 C8 C7 115.01(16) . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C8 C9 C10 113.58(16) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
N1 C10 C9 109.59(15) . . ?
N1 C10 H10 108.1 . . ?
N1 C10 C11 109.50(15) . . ?
C9 C10 H10 108.1 . . ?
C11 C10 C9 113.23(16) . . ?
C11 C10 H10 108.1 . . ?
C3 C11 C10 121.40(17) . . ?
C3 C11 C12 119.78(17) . . ?
C12 C11 C10 118.82(16) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.45(18) . . ?
C13 C12 H12 119.8 . . ?
O2 C13 C1 115.31(17) . . ?
O2 C13 C12 124.94(18) . . ?
C12 C13 C1 119.75(19) . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C16 H16A 108.8 . . ?
C7 C16 H16B 108.8 . . ?
C7 C16 C17 113.59(18) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17 108.2 . . ?
C16 C17 C18 111.63(18) . . ?
C18 C17 H17 108.2 . . ?
C19 C17 C16 109.72(18) . . ?
C19 C17 H17 108.2 . . ?
C19 C17 C18 110.69(17) . . ?
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 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 O4 C33 116.77(16) . . ?
C32 O5 C34 116.67(16) . . ?
C24 N2 C25 112.10(15) . . ?
C24 N2 C29 111.28(15) . . ?
C24 N2 H2A 108.3(18) . . ?
C25 N2 C29 109.93(14) . . ?
C25 N2 H2A 103.2(17) . . ?
C29 N2 H2A 111.7(18) . . ?
O4 C20 C21 126.25(17) . . ?
O4 C20 C32 114.52(17) . . ?
C21 C20 C32 119.22(17) . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.40(17) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 119.97(16) . . ?
C30 C22 C21 119.19(17) . . ?
C30 C22 C23 120.85(16) . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C22 C23 C24 112.48(15) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
N2 C24 C23 108.28(16) . . ?
N2 C24 H24A 110.0 . . ?
N2 C24 H24B 110.0 . . ?
C23 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
N2 C25 H25A 109.9 . . ?
N2 C25 H25B 109.9 . . ?
N2 C25 C26 108.97(16) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C25 C26 H26 107.4 . . ?
C27 C26 C25 109.76(16) . . ?
C27 C26 H26 107.4 . . ?
C27 C26 C35 113.12(16) . . ?
C35 C26 C25 111.42(17) . . ?
C35 C26 H26 107.4 . . ?
O6 C27 C26 123.14(17) . . ?
O6 C27 C28 120.97(18) . . ?
C28 C27 C26 115.84(16) . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C27 C28 C29 114.31(17) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
N2 C29 C28 109.10(15) . . ?
N2 C29 H29 107.9 . . ?
N2 C29 C30 111.25(14) . . ?
C28 C29 H29 107.9 . . ?
C30 C29 C28 112.68(16) . . ?
C30 C29 H29 107.9 . . ?
C22 C30 C29 122.10(17) . . ?
C22 C30 C31 119.61(16) . . ?
C31 C30 C29 118.24(16) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.84(17) . . ?
C32 C31 H31 119.6 . . ?
O5 C32 C20 115.22(16) . . ?
O5 C32 C31 125.05(17) . . ?
C31 C32 C20 119.72(18) . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C34 H34A 109.5 . . ?
O5 C34 H34B 109.5 . . ?
O5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C35 H35A 108.7 . . ?
C26 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C26 114.08(18) . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C35 C36 H36 108.1 . . ?
C37 C36 C35 109.63(19) . . ?
C37 C36 H36 108.1 . . ?
C38 C36 C35 112.30(18) . . ?
C38 C36 H36 108.1 . . ?
C38 C36 C37 110.58(17) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H7A O7 H7B 100(3) . . ?
H8A O8 H8B 103(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
_geom_hbond_publ_flag
N1 H1 O9 0.91(3) 1.83(3) 2.724(2) 170(3) . yes
O8 H8A O15 0.78(4) 1.97(4) 2.745(2) 175(3) . yes
N2 H2A O8 0.93(3) 1.85(3) 2.699(2) 152(3) . yes
O8 H8B O14 0.90(4) 1.84(4) 2.736(2) 173(3) 2_755 yes
O7 H7A O11 0.83(4) 2.05(4) 2.876(3) 174(3) . yes
O7 H7B O9 0.83(4) 2.22(4) 3.036(2) 166(4) 2_646 yes

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 C39 C40 C41 -44.1(3) . . . . ?
S1 C39 C40 C45 81.7(2) . . . . ?
S1 C39 C40 C46 -163.53(15) . . . . ?
O9 S1 C39 C40 -62.61(19) . . . . ?
O10 S1 C39 C40 59.2(2) . . . . ?
O11 S1 C39 C40 179.93(17) . . . . ?
C39 C40 C41 C42 -157.19(19) . . . . ?
C39 C40 C45 O12 -16.0(3) . . . . ?
C39 C40 C45 C44 160.34(18) . . . . ?
C39 C40 C46 C43 -179.07(17) . . . . ?
C39 C40 C46 C47 -61.2(2) . . . . ?
C39 C40 C46 C48 62.5(2) . . . . ?
C40 C41 C42 C43 -3.7(2) . . . . ?
C41 C40 C45 O12 116.0(2) . . . . ?
C41 C40 C45 C44 -67.62(19) . . . . ?
C41 C40 C46 C43 52.80(18) . . . . ?
C41 C40 C46 C47 170.64(18) . . . . ?
C41 C40 C46 C48 -65.6(2) . . . . ?
C41 C42 C43 C44 -69.8(2) . . . . ?
C41 C42 C43 C46 38.3(2) . . . . ?
C42 C43 C44 C45 74.9(2) . . . . ?
C42 C43 C46 C40 -56.22(19) . . . . ?
C42 C43 C46 C47 -172.91(19) . . . . ?
C42 C43 C46 C48 62.8(2) . . . . ?
C43 C44 C45 O12 173.1(2) . . . . ?
C43 C44 C45 C40 -3.4(2) . . . . ?
C44 C43 C46 C40 54.50(17) . . . . ?
C44 C43 C46 C47 -62.2(2) . . . . ?
C44 C43 C46 C48 173.56(17) . . . . ?
C45 C40 C41 C42 71.6(2) . . . . ?
C45 C40 C46 C43 -54.53(17) . . . . ?
C45 C40 C46 C47 63.3(2) . . . . ?
C45 C40 C46 C48 -172.95(19) . . . . ?
C46 C40 C41 C42 -31.4(2) . . . . ?
C46 C40 C45 O12 -139.1(2) . . . . ?
C46 C40 C45 C44 37.3(2) . . . . ?
C46 C43 C44 C45 -32.8(2) . . . . ?
S2 C49 C50 C51 -44.7(2) . . . . ?
S2 C49 C50 C55 80.9(2) . . . . ?
S2 C49 C50 C56 -164.68(14) . . . . ?
O13 S2 C49 C50 -52.27(17) . . . . ?
O14 S2 C49 C50 -173.10(15) . . . . ?
O15 S2 C49 C50 68.99(17) . . . . ?
C49 C50 C51 C52 -156.09(18) . . . . ?
C49 C50 C55 O16 -15.7(3) . . . . ?
C49 C50 C55 C54 161.90(17) . . . . ?
C49 C50 C56 C53 179.70(16) . . . . ?
C49 C50 C56 C57 -62.1(2) . . . . ?
C49 C50 C56 C58 61.7(2) . . . . ?
C50 C51 C52 C53 -5.0(2) . . . . ?
C51 C50 C55 O16 116.1(2) . . . . ?
C51 C50 C55 C54 -66.37(19) . . . . ?
C51 C50 C56 C53 51.47(17) . . . . ?
C51 C50 C56 C57 169.66(17) . . . . ?
C51 C50 C56 C58 -66.5(2) . . . . ?
C51 C52 C53 C54 -68.5(2) . . . . ?
C51 C52 C53 C56 39.0(2) . . . . ?
C52 C53 C54 C55 75.8(2) . . . . ?
C52 C53 C56 C50 -55.86(17) . . . . ?
C52 C53 C56 C57 -173.35(16) . . . . ?
C52 C53 C56 C58 62.2(2) . . . . ?
C53 C54 C55 O16 172.8(2) . . . . ?
C53 C54 C55 C50 -4.9(2) . . . . ?
C54 C53 C56 C50 54.49(17) . . . . ?
C54 C53 C56 C57 -63.0(2) . . . . ?
C54 C53 C56 C58 172.53(17) . . . . ?
C55 C50 C51 C52 72.77(19) . . . . ?
C55 C50 C56 C53 -55.80(17) . . . . ?
C55 C50 C56 C57 62.4(2) . . . . ?
C55 C50 C56 C58 -173.78(18) . . . . ?
C56 C50 C51 C52 -29.8(2) . . . . ?
C56 C50 C55 O16 -138.8(2) . . . . ?
C56 C50 C55 C54 38.8(2) . . . . ?
C56 C53 C54 C55 -31.9(2) . . . . ?
O1 C1 C2 C3 -179.2(2) . . . . ?
O1 C1 C13 O2 1.8(3) . . . . ?
O1 C1 C13 C12 -178.5(2) . . . . ?
O3 C8 C9 C10 135.3(2) . . . . ?
N1 C6 C7 C8 -56.8(2) . . . . ?
N1 C6 C7 C16 177.35(16) . . . . ?
N1 C10 C11 C3 -24.3(3) . . . . ?
N1 C10 C11 C12 156.62(18) . . . . ?
C1 C2 C3 C4 174.9(2) . . . . ?
C1 C2 C3 C11 -1.5(3) . . . . ?
C2 C1 C13 O2 -176.5(2) . . . . ?
C2 C1 C13 C12 3.2(3) . . . . ?
C2 C3 C4 C5 166.6(2) . . . . ?
C2 C3 C11 C10 -177.2(2) . . . . ?
C2 C3 C11 C12 1.9(3) . . . . ?
C3 C4 C5 N1 45.7(2) . . . . ?
C3 C11 C12 C13 0.3(3) . . . . ?
C4 C3 C11 C10 6.6(3) . . . . ?
C4 C3 C11 C12 -174.4(2) . . . . ?
C5 N1 C6 C7 -173.08(16) . . . . ?
C5 N1 C10 C9 178.90(15) . . . . ?
C5 N1 C10 C11 54.1(2) . . . . ?
C6 N1 C5 C4 169.58(17) . . . . ?
C6 N1 C10 C9 -58.0(2) . . . . ?
C6 N1 C10 C11 177.27(17) . . . . ?
C6 C7 C8 O3 -132.8(2) . . . . ?
C6 C7 C8 C9 49.2(2) . . . . ?
C6 C7 C16 C17 -158.18(18) . . . . ?
C7 C8 C9 C10 -46.7(2) . . . . ?
C7 C16 C17 C18 74.3(2) . . . . ?
C7 C16 C17 C19 -162.58(18) . . . . ?
C8 C7 C16 C17 77.9(2) . . . . ?
C8 C9 C10 N1 49.2(2) . . . . ?
C8 C9 C10 C11 171.80(17) . . . . ?
C9 C10 C11 C3 -146.9(2) . . . . ?
C9 C10 C11 C12 34.0(3) . . . . ?
C10 N1 C5 C4 -66.7(2) . . . . ?
C10 N1 C6 C7 63.3(2) . . . . ?
C10 C11 C12 C13 179.4(2) . . . . ?
C11 C3 C4 C5 -17.2(3) . . . . ?
C11 C12 C13 O2 176.8(2) . . . . ?
C11 C12 C13 C1 -2.8(3) . . . . ?
C13 C1 C2 C3 -1.0(3) . . . . ?
C14 O1 C1 C2 -7.8(3) . . . . ?
C14 O1 C1 C13 174.0(2) . . . . ?
C15 O2 C13 C1 167.1(2) . . . . ?
C15 O2 C13 C12 -12.6(3) . . . . ?
C16 C7 C8 O3 -7.6(3) . . . . ?
C16 C7 C8 C9 174.39(18) . . . . ?
O4 C20 C21 C22 178.8(2) . . . . ?
O4 C20 C32 O5 -0.7(3) . . . . ?
O4 C20 C32 C31 -179.74(19) . . . . ?
O6 C27 C28 C29 -140.0(2) . . . . ?
N2 C25 C26 C27 57.4(2) . . . . ?
N2 C25 C26 C35 -176.49(16) . . . . ?
N2 C29 C30 C22 16.7(3) . . . . ?
N2 C29 C30 C31 -165.72(17) . . . . ?
C20 C21 C22 C23 -179.3(2) . . . . ?
C20 C21 C22 C30 0.3(3) . . . . ?
C21 C20 C32 O5 178.00(19) . . . . ?
C21 C20 C32 C31 -1.0(3) . . . . ?
C21 C22 C23 C24 -160.39(19) . . . . ?
C21 C22 C30 C29 177.62(19) . . . . ?
C21 C22 C30 C31 0.1(3) . . . . ?
C22 C23 C24 N2 -50.6(2) . . . . ?
C22 C30 C31 C32 -0.9(3) . . . . ?
C23 C22 C30 C29 -2.8(3) . . . . ?
C23 C22 C30 C31 179.71(19) . . . . ?
C24 N2 C25 C26 168.45(16) . . . . ?
C24 N2 C29 C28 -173.84(15) . . . . ?
C24 N2 C29 C30 -48.9(2) . . . . ?
C25 N2 C24 C23 -169.38(15) . . . . ?
C25 N2 C29 C28 61.4(2) . . . . ?
C25 N2 C29 C30 -173.71(16) . . . . ?
C25 C26 C27 O6 136.7(2) . . . . ?
C25 C26 C27 C28 -46.0(2) . . . . ?
C25 C26 C35 C36 165.28(17) . . . . ?
C26 C27 C28 C29 42.6(2) . . . . ?
C26 C35 C36 C37 168.26(17) . . . . ?
C26 C35 C36 C38 -68.4(2) . . . . ?
C27 C26 C35 C36 -70.5(2) . . . . ?
C27 C28 C29 N2 -48.4(2) . . . . ?
C27 C28 C29 C30 -172.51(16) . . . . ?
C28 C29 C30 C22 139.6(2) . . . . ?
C28 C29 C30 C31 -42.8(2) . . . . ?
C29 N2 C24 C23 67.0(2) . . . . ?
C29 N2 C25 C26 -67.2(2) . . . . ?
C29 C30 C31 C32 -178.56(19) . . . . ?
C30 C22 C23 C24 20.0(3) . . . . ?
C30 C31 C32 O5 -177.5(2) . . . . ?
C30 C31 C32 C20 1.4(3) . . . . ?
C32 C20 C21 C22 0.2(3) . . . . ?
C33 O4 C20 C21 2.4(3) . . . . ?
C33 O4 C20 C32 -178.96(19) . . . . ?
C34 O5 C32 C20 -167.6(2) . . . . ?
C34 O5 C32 C31 11.3(3) . . . . ?
C35 C26 C27 O6 11.6(3) . . . . ?
C35 C26 C27 C28 -171.13(18) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id AJK-2-114
_olex2_submission_special_instructions 'No special instructions were received'
