# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_2018jrh0039_res_test
_database_code_depnum_ccdc_archive 'CCDC 1866274'
_audit_update_record             
;
2018-09-06 deposited with the CCDC.
2018-12-04 downloaded from the CCDC.
;
_audit_creation_date             2018-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C16 H11 N2 O6 S), C16 H18 N, C16 H24 N'
_chemical_formula_sum            'C64 H64 N6 O12 S2'
_chemical_formula_weight         1173.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N2O3
_chemical_oxdiff_usercomment     '294 K stell 1-4'
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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9182(9)
_cell_length_b                   12.8979(8)
_cell_length_c                   23.0180(13)
_cell_angle_alpha                84.931(5)
_cell_angle_beta                 84.247(6)
_cell_angle_gamma                75.288(6)
_cell_volume                     3397.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3615
_cell_measurement_temperature    292.9(9)
_cell_measurement_theta_max      57.1950
_cell_measurement_theta_min      4.5150
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1236
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 2 0 0.1126
2 -7 0 0.0493
-7 2 0 0.0753
0 8 0 0.0558
1 0 15 0.0136
0 0 -15 0.0072

_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.7018 2.1898 0.1074 -0.3604 0.1729 0.9166
2.1962 -7.1556 0.0195 0.6994 -0.3321 0.6329
-6.7088 2.1689 -0.0877 -0.1063 0.0493 -0.9931
0.0546 8.0952 0.0123 -0.8356 0.3973 -0.3793
0.8047 -0.2165 14.8353 -0.3325 -0.9413 0.0575
-0.3327 0.1355 -14.8519 0.3332 0.9428 0.0090

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23306
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.551
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.9(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    106.00 177.00   1.00   30.00    --  105.91  77.00 150.00   71
  2  ω     86.00 113.00   1.00   30.00    --  105.91 -45.00 -60.00   27
  3  ω     63.00 108.00   1.00   30.00    --  105.91 -94.00 -60.00   45
  4  ω     53.00 137.00   1.00   30.00    --  105.91 -77.00   0.00   84
  5  ω     87.00 121.00   1.00   30.00    --  105.91-125.00 150.00   34
  6  ω     39.00 132.00   1.00   30.00    --  105.91 -45.00  90.00   93
  7  ω     45.00  72.00   1.00   30.00    --  105.91 -45.00 -60.00   27
  8  ω     35.00  62.00   1.00   30.00    --  105.91 -61.00-150.00   27
  9  ω     43.00 131.00   1.00   30.00    --  105.91 -45.00-150.00   88
 10  ω     50.00 108.00   1.00   30.00    --  105.91 -94.00-150.00   58
 11  ω     38.00  99.00   1.00   15.00    --   41.91-126.00-147.00   61
 12  ω    -14.00  64.00   1.00   15.00    --   41.91 -38.00  60.00   78
 13  ω     23.00  55.00   1.00   30.00    --  105.91 -94.00  90.00   32
 14  ω     35.00  62.00   1.00   30.00    --  105.91-125.00 150.00   27
 15  ω     18.00 169.00   1.00   30.00    --  105.91   0.00 150.00  151
 16  ω    144.00 172.00   1.00   30.00    --  105.91 126.00 -71.00   28
 17  ω    -70.00  29.00   1.00   15.00    --  -41.91  57.00  30.00   99
 18  ω   -107.00 -61.00   1.00   15.00    --  -41.91-144.00  43.00   46
 19  ω   -112.00 -21.00   1.00   15.00    --  -41.91 -57.00-120.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0171728000
_diffrn_orient_matrix_UB_12      -0.1030698000
_diffrn_orient_matrix_UB_13      -0.0229877000
_diffrn_orient_matrix_UB_21      0.0093619000
_diffrn_orient_matrix_UB_22      0.0491165000
_diffrn_orient_matrix_UB_23      -0.0632435000
_diffrn_orient_matrix_UB_31      0.1326471000
_diffrn_orient_matrix_UB_32      -0.0477487000
_diffrn_orient_matrix_UB_33      -0.0040151000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5482
_reflns_number_total             12023
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    ?
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.400
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         12023
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.2031
_refine_ls_R_factor_gt           0.1495
_refine_ls_restrained_S_all      1.400
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4104
_refine_ls_wR_factor_ref         0.4690
_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. Restrained distances
 C64-C63 = C56-C55B = C56-C55A = C40-C39
 1.46 with sigma of 0.001
 C39-C38 = C38-C37 = C55B-C54 = C55A-C54 = C63-C62
 1.5 with sigma of 0.001
 C61-C63
 2.425 with sigma of 0.001
 C53-C55B
 2.425 with sigma of 0.001
 C53-C55A
 2.425 with sigma of 0.001
 C37-C39
 2.425 with sigma of 0.001
 C56-C54
 2.425 with sigma of 0.02
 C40-C38
 2.425 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uiso(C37) = Uiso(C38) = Uiso(C39) = Uiso(C40) = Uiso(C64) = Uiso(C63) =
Uiso(C62) = Uiso(C61) = Uiso(C53) = Uiso(C54) = Uiso(C55B) = Uiso(C55A) =
Uiso(C56)
4. Others
 Sof(C55A)=1-FVAR(1)
 Sof(C55B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C60(H60A,H60B), C52(H52A,H52B), C51(H51A,H51B), C1(H1A,H1B),
 C50(H50A,H50B), C59(H59A,H59B), C45(H45A,H45B), C36(H36A,H36B), C35(H35A,H35B),
  C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C34(H34A,H34B), C58(H58A,
 H58B), C43(H43A,H43B)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N4(H4), C16(H16), N1(H1), C4(H4A), C20(H20), C5(H5), C12(H12),
  C9(H9), C11(H11), C10(H10), C31(H31), C32(H32), C24(H24), C26(H26), C27(H27),
 C25(H25), C42(H42)
5.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C33(H33A,H33B,H33C), C48(H48A,H48B,H48C), C57(H57A,H57B,
 H57C)
5.d :
 C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S2 S 0.46518(15) -0.63233(16) 0.84238(8) 0.1209(6) Uani 1 1 d . . . . .
S1 S 0.2227(3) 0.0942(2) 0.92366(13) 0.1738(12) Uani 1 1 d . . . . .
O9 O 0.4757(4) -0.6649(4) 0.7830(2) 0.1267(14) Uani 1 1 d . . . . .
O10 O 0.2184(4) -0.5699(4) 0.7530(2) 0.1320(15) Uani 1 1 d . . . . .
O4 O 0.3769(6) -0.0163(4) 0.7832(2) 0.1491(18) Uani 1 1 d . . . . .
O6 O 0.4114(5) 0.2504(4) 0.4777(2) 0.1477(18) Uani 1 1 d . . . . .
N2 N 0.4344(5) 0.1389(4) 0.7517(3) 0.1191(16) Uani 1 1 d . . . . .
H2 H 0.4616 0.1886 0.7633 0.143 Uiso 1 1 calc R . . . .
N3 N 0.2411(5) -0.6390(4) 0.8465(3) 0.1215(16) Uani 1 1 d . . . . .
H3 H 0.2174 -0.6785 0.8747 0.146 Uiso 1 1 calc R . . . .
O5 O 0.3157(6) -0.0870(4) 0.6090(3) 0.159(2) Uani 1 1 d . . . . .
O8 O 0.5243(5) -0.5513(5) 0.8487(3) 0.1560(19) Uani 1 1 d . . . . .
N6 N 0.4540(6) -0.3648(4) 0.6868(3) 0.1326(19) Uani 1 1 d . . . . .
O7 O 0.4910(5) -0.7243(5) 0.8838(2) 0.1531(19) Uani 1 1 d . . . . .
N4 N 0.1620(5) -0.7248(5) 0.7854(3) 0.1273(18) Uani 1 1 d . . . . .
H4 H 0.1497 -0.7641 0.8164 0.153 Uiso 1 1 calc R . . . .
C6 C 0.4016(5) 0.1611(5) 0.5708(3) 0.1060(17) Uani 1 1 d . . . . .
C15 C 0.3760(5) 0.0738(4) 0.6054(3) 0.0980(15) Uani 1 1 d . . . . .
C3 C 0.4220(5) 0.1408(5) 0.6918(3) 0.1079(17) Uani 1 1 d . . . . .
C16 C 0.3869(5) 0.0648(5) 0.6645(3) 0.1141(19) Uani 1 1 d . . . . .
H16 H 0.3701 0.0060 0.6867 0.137 Uiso 1 1 calc R . . . .
N1 N 0.4134(5) 0.0911(5) 0.8495(3) 0.1363(19) Uani 1 1 d . . . . .
H1 H 0.4437 0.1429 0.8550 0.164 Uiso 1 1 calc R . . . .
C13 C 0.3232(5) 0.0025(4) 0.5161(3) 0.1116(18) Uani 1 1 d . . . . .
C18 C 0.2094(5) -0.6392(5) 0.7928(4) 0.122(2) Uani 1 1 d . . . . .
C8 C 0.3501(5) 0.0896(5) 0.4809(3) 0.1088(17) Uani 1 1 d . . . . .
C14 C 0.3374(6) -0.0081(5) 0.5779(4) 0.1173(19) Uani 1 1 d . . . . .
C4 C 0.4468(6) 0.2284(5) 0.6574(3) 0.1173(19) Uani 1 1 d . . . . .
H4A H 0.4705 0.2812 0.6745 0.141 Uiso 1 1 calc R . . . .
O2 O 0.2238(7) 0.1974(5) 0.9391(3) 0.196(3) Uani 1 1 d . . . . .
N5 N 0.8107(5) -0.7431(6) 0.9455(3) 0.141(2) Uani 1 1 d . . . . .
C19 C 0.1327(5) -0.7532(5) 0.7338(4) 0.125(2) Uani 1 1 d . . . . .
C2 C 0.4063(6) 0.0631(6) 0.7946(4) 0.125(2) Uani 1 1 d . . . . .
C7 C 0.3899(5) 0.1711(5) 0.5082(3) 0.1129(18) Uani 1 1 d . . . . .
C17 C 0.3152(6) -0.5721(6) 0.8566(3) 0.126(2) Uani 1 1 d . . . . .
H17A H 0.3009 -0.5532 0.8970 0.151 Uiso 1 1 calc R . . . .
H17B H 0.2950 -0.5061 0.8320 0.151 Uiso 1 1 calc R . . . .
C20 C 0.1297(6) -0.6927(5) 0.6801(4) 0.128(2) Uani 1 1 d . . . . .
H20 H 0.1480 -0.6265 0.6778 0.154 Uiso 1 1 calc R . . . .
C5 C 0.4360(6) 0.2359(5) 0.5985(3) 0.118(2) Uani 1 1 d . . . . .
H5 H 0.4528 0.2947 0.5762 0.141 Uiso 1 1 calc R . . . .
C21 C 0.1007(6) -0.7286(6) 0.6317(4) 0.131(2) Uani 1 1 d . . . . .
O1 O 0.1956(8) 0.0261(6) 0.9735(4) 0.226(4) Uani 1 1 d . . . . .
C12 C 0.2838(7) -0.0728(5) 0.4877(4) 0.134(2) Uani 1 1 d . . . . .
H12 H 0.2654 -0.1309 0.5099 0.161 Uiso 1 1 calc R . . . .
C30 C 0.0714(6) -0.8242(7) 0.6311(5) 0.139(3) Uani 1 1 d . . . . .
O12 O 0.0089(8) -0.9507(7) 0.5836(4) 0.221(4) Uani 1 1 d . . . . .
C9 C 0.3391(6) 0.0961(6) 0.4214(4) 0.130(2) Uani 1 1 d . . . . .
H9 H 0.3577 0.1528 0.3979 0.156 Uiso 1 1 calc R . . . .
C11 C 0.2717(7) -0.0641(7) 0.4300(5) 0.143(3) Uani 1 1 d . . . . .
H11 H 0.2438 -0.1147 0.4132 0.172 Uiso 1 1 calc R . . . .
C53 C 0.4130(13) -0.3447(13) 0.6228(6) 0.247(2) Uiso 1 1 d D . . . .
C60 C 0.3504(9) -0.3585(7) 0.7315(4) 0.155(3) Uani 1 1 d . . . . .
H60A H 0.3163 -0.4179 0.7274 0.186 Uiso 1 1 calc R . . . .
H60B H 0.3775 -0.3667 0.7704 0.186 Uiso 1 1 calc R . . . .
C23 C 0.0755(7) -0.7013(8) 0.5222(6) 0.157(3) Uani 1 1 d . . . . .
C10 C 0.3000(7) 0.0180(7) 0.3963(4) 0.138(2) Uani 1 1 d . . . . .
H10 H 0.2936 0.0228 0.3562 0.166 Uiso 1 1 calc R . . . .
C61 C 0.5298(11) -0.4733(11) 0.6989(8) 0.247(2) Uiso 1 1 d D . . . .
C31 C 0.0747(7) -0.8869(8) 0.6850(6) 0.157(3) Uani 1 1 d . . . . .
H31 H 0.0565 -0.9531 0.6866 0.188 Uiso 1 1 calc R . . . .
C22 C 0.0993(9) -0.6615(7) 0.5762(6) 0.170(4) Uani 1 1 d . . . . .
O11 O 0.1208(10) -0.5731(5) 0.5739(4) 0.236(5) Uani 1 1 d . . . . .
C28 C 0.0436(7) -0.8044(9) 0.5268(7) 0.161(4) Uani 1 1 d . . . . .
C32 C 0.1039(7) -0.8528(6) 0.7343(5) 0.151(3) Uani 1 1 d . . . . .
H32 H 0.1048 -0.8959 0.7689 0.181 Uiso 1 1 calc R . . . .
C52 C 0.5154(8) -0.2772(6) 0.6931(4) 0.139(3) Uani 1 1 d . . . . .
H52A H 0.5844 -0.2879 0.6659 0.167 Uiso 1 1 calc R . . . .
H52B H 0.4644 -0.2084 0.6818 0.167 Uiso 1 1 calc R . . . .
C29 C 0.0425(7) -0.8644(9) 0.5807(6) 0.158(3) Uani 1 1 d . . . . .
C51 C 0.5506(9) -0.2721(6) 0.7526(4) 0.151(3) Uani 1 1 d . . . . .
H51A H 0.5879 -0.3437 0.7680 0.181 Uiso 1 1 calc R . . . .
H51B H 0.4825 -0.2437 0.7786 0.181 Uiso 1 1 calc R . . . .
C1 C 0.3671(8) 0.0292(7) 0.8997(4) 0.160(3) Uani 1 1 d . . . . .
H1A H 0.4163 0.0207 0.9317 0.192 Uiso 1 1 calc R . . . .
H1B H 0.3691 -0.0418 0.8881 0.192 Uiso 1 1 calc R . . . .
C50 C 0.6359(9) -0.1989(7) 0.7495(5) 0.160(3) Uani 1 1 d . . . . .
H50A H 0.7052 -0.2286 0.7246 0.192 Uiso 1 1 calc R . . . .
H50B H 0.5995 -0.1281 0.7328 0.192 Uiso 1 1 calc R . . . .
C24 C 0.0779(11) -0.6465(9) 0.4701(7) 0.190(4) Uani 1 1 d . . . . .
H24 H 0.0948 -0.5797 0.4686 0.228 Uiso 1 1 calc R . . . .
C59 C 0.2576(10) -0.2551(9) 0.7260(5) 0.187(4) Uani 1 1 d . . . . .
H59A H 0.2322 -0.2428 0.6867 0.224 Uiso 1 1 calc R . . . .
H59B H 0.2871 -0.1950 0.7344 0.224 Uiso 1 1 calc R . . . .
C45 C 0.8521(9) -0.8393(9) 0.9100(5) 0.172(3) Uani 1 1 d . . . . .
H45A H 0.9324 -0.8437 0.8955 0.207 Uiso 1 1 calc R . . . .
H45B H 0.8514 -0.9028 0.9358 0.207 Uiso 1 1 calc R . . . .
C26 C 0.0241(12) -0.7787(15) 0.4241(8) 0.208(6) Uani 1 1 d . . . . .
H26 H 0.0025 -0.8013 0.3906 0.250 Uiso 1 1 calc R . . . .
C27 C 0.0219(9) -0.8418(12) 0.4750(8) 0.185(5) Uani 1 1 d . . . . .
H27 H 0.0061 -0.9088 0.4751 0.222 Uiso 1 1 calc R . . . .
C36 C 0.7835(8) -0.6405(9) 0.9089(5) 0.169(3) Uani 1 1 d . . . . .
H36A H 0.7165 -0.6387 0.8878 0.203 Uiso 1 1 calc R . . . .
H36B H 0.7614 -0.5819 0.9347 0.203 Uiso 1 1 calc R . . . .
C25 C 0.0575(13) -0.6811(12) 0.4203(7) 0.228(7) Uani 1 1 d . . . . .
H25 H 0.0651 -0.6426 0.3846 0.274 Uiso 1 1 calc R . . . .
C35 C 0.8783(10) -0.6208(10) 0.8660(5) 0.185(4) Uani 1 1 d . . . . .
H35A H 0.9029 -0.6795 0.8402 0.221 Uiso 1 1 calc R . . . .
H35B H 0.9445 -0.6176 0.8864 0.221 Uiso 1 1 calc R . . . .
C54 C 0.3521(14) -0.4278(13) 0.6027(5) 0.247(2) Uiso 1 1 d D . . . .
C62 C 0.6449(15) -0.4987(10) 0.6577(7) 0.247(2) Uiso 1 1 d D . . . .
C37 C 0.9078(13) -0.7632(11) 0.9822(5) 0.247(2) Uiso 1 1 d D . . . .
C44 C 0.6950(9) -0.7529(12) 0.9821(5) 0.216(6) Uani 1 1 d . . . . .
H44A H 0.6459 -0.7657 0.9537 0.259 Uiso 1 1 calc R . . . .
H44B H 0.7163 -0.8196 1.0060 0.259 Uiso 1 1 calc R . . . .
C46 C 0.7860(11) -0.8426(11) 0.8599(7) 0.209(5) Uani 1 1 d . . . . .
H46A H 0.7841 -0.7781 0.8345 0.250 Uiso 1 1 calc R . . . .
H46B H 0.7064 -0.8418 0.8742 0.250 Uiso 1 1 calc R . . . .
C47 C 0.8342(11) -0.9389(11) 0.8244(7) 0.211(5) Uani 1 1 d . . . . .
H47A H 0.8246 -1.0034 0.8473 0.253 Uiso 1 1 calc R . . . .
H47B H 0.9167 -0.9464 0.8142 0.253 Uiso 1 1 calc R . . . .
C34 C 0.8354(13) -0.5134(11) 0.8292(7) 0.218(5) Uani 1 1 d . . . . .
H34A H 0.7725 -0.5209 0.8075 0.261 Uiso 1 1 calc R . . . .
H34B H 0.8024 -0.4581 0.8564 0.261 Uiso 1 1 calc R . . . .
C58 C 0.1576(19) -0.2673(16) 0.7701(10) 0.373(18) Uani 1 1 d . . . . .
H58A H 0.1302 -0.3293 0.7627 0.448 Uiso 1 1 calc R . . . .
H58B H 0.1820 -0.2764 0.8096 0.448 Uiso 1 1 calc R . . . .
C49 C 0.6672(12) -0.1908(10) 0.8076(6) 0.209(5) Uani 1 1 d . . . . .
H49A H 0.6532 -0.1165 0.8153 0.313 Uiso 1 1 calc GR . . . .
H49B H 0.7482 -0.2253 0.8103 0.313 Uiso 1 1 calc GR . . . .
H49C H 0.6211 -0.2254 0.8357 0.313 Uiso 1 1 calc GR . . . .
C33 C 0.9156(14) -0.4753(13) 0.7892(9) 0.279(9) Uani 1 1 d . . . . .
H33A H 0.8742 -0.4221 0.7619 0.418 Uiso 1 1 calc GR . . . .
H33B H 0.9639 -0.5340 0.7683 0.418 Uiso 1 1 calc GR . . . .
H33C H 0.9633 -0.4440 0.8100 0.418 Uiso 1 1 calc GR . . . .
C48 C 0.7704(15) -0.9258(14) 0.7683(8) 0.254(7) Uani 1 1 d . . . . .
H48A H 0.7910 -0.8696 0.7426 0.381 Uiso 1 1 calc GR . . . .
H48B H 0.6879 -0.9078 0.7782 0.381 Uiso 1 1 calc GR . . . .
H48C H 0.7926 -0.9919 0.7491 0.381 Uiso 1 1 calc GR . . . .
O3 O 0.1550(6) 0.1051(7) 0.8738(4) 0.194(3) Uani 1 1 d . . . . .
C43 C 0.6282(14) -0.6886(17) 1.0152(7) 0.301(11) Uani 1 1 d . . . . .
H43A H 0.6017 -0.6218 0.9921 0.361 Uiso 1 1 calc R . . . .
H43B H 0.6746 -0.6740 1.0443 0.361 Uiso 1 1 calc R . . . .
C57 C 0.074(2) -0.177(2) 0.7632(10) 0.389(17) Uani 1 1 d . . . . .
H57A H 0.1001 -0.1297 0.7334 0.583 Uiso 1 1 calc GR . . . .
H57B H 0.0554 -0.1423 0.7994 0.583 Uiso 1 1 calc GR . . . .
H57C H 0.0055 -0.1941 0.7518 0.583 Uiso 1 1 calc GR . . . .
C42 C 0.5241(16) -0.7149(18) 1.0469(10) 0.338(16) Uani 1 1 d . . . . .
H42 H 0.5314 -0.7732 1.0743 0.406 Uiso 1 1 calc R . . . .
C63 C 0.6980(11) -0.6158(10) 0.6713(7) 0.247(2) Uiso 1 1 d D . . . .
C64 C 0.8126(11) -0.6420(14) 0.6394(7) 0.247(2) Uiso 1 1 d D . . . .
C55B C 0.3920(15) -0.438(2) 0.5391(6) 0.247(2) Uiso 0.08(2) 1 d D . P A 1
C56 C 0.3059(12) -0.4597(11) 0.5041(6) 0.247(2) Uiso 1 1 d D . . . .
C55A C 0.3071(13) -0.3800(11) 0.5452(5) 0.247(2) Uiso 0.92(2) 1 d D . P A 2
C39 C 0.9993(11) -0.7262(8) 1.0649(5) 0.247(2) Uiso 1 1 d D . . . .
C40 C 1.0129(12) -0.6408(10) 1.0992(6) 0.247(2) Uiso 1 1 d D . . . .
C38 C 0.8985(9) -0.6848(9) 1.0279(6) 0.247(2) Uiso 1 1 d D . . . .
C41 C 0.442(2) -0.667(2) 1.0380(11) 0.314(11) Uani 1 1 d . . . . .
H41 H 0.3686 -0.6242 1.0302 0.376 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
S2 O9 1.449(5) . ?
S2 O8 1.426(6) . ?
S2 O7 1.444(6) . ?
S2 C17 1.769(7) . ?
S1 O2 1.412(8) . ?
S1 O1 1.443(6) . ?
S1 C1 1.768(9) . ?
S1 O3 1.445(9) . ?
O10 C18 1.237(8) . ?
O4 C2 1.220(9) . ?
O6 C7 1.255(7) . ?
N2 H2 0.8600 . ?
N2 C3 1.399(8) . ?
N2 C2 1.404(8) . ?
N3 H3 0.8600 . ?
N3 C18 1.329(9) . ?
N3 C17 1.430(9) . ?
O5 C14 1.257(8) . ?
N6 C53 1.577(12) . ?
N6 C60 1.518(10) . ?
N6 C61 1.481(13) . ?
N6 C52 1.518(9) . ?
N4 H4 0.8600 . ?
N4 C18 1.391(9) . ?
N4 C19 1.375(10) . ?
C6 C15 1.400(8) . ?
C6 C7 1.454(9) . ?
C6 C5 1.366(9) . ?
C15 C16 1.372(9) . ?
C15 C14 1.466(9) . ?
C3 C16 1.378(9) . ?
C3 C4 1.399(8) . ?
C16 H16 0.9300 . ?
N1 H1 0.8600 . ?
N1 C2 1.361(10) . ?
N1 C1 1.486(10) . ?
C13 C8 1.412(9) . ?
C13 C14 1.439(10) . ?
C13 C12 1.413(10) . ?
C8 C7 1.467(9) . ?
C8 C9 1.381(10) . ?
C4 H4A 0.9300 . ?
C4 C5 1.369(10) . ?
N5 C45 1.496(13) . ?
N5 C36 1.485(12) . ?
N5 C37 1.458(12) . ?
N5 C44 1.570(14) . ?
C19 C20 1.401(11) . ?
C19 C32 1.410(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C21 1.351(11) . ?
C5 H5 0.9300 . ?
C21 C30 1.366(11) . ?
C21 C22 1.477(14) . ?
C12 H12 0.9300 . ?
C12 C11 1.342(12) . ?
C30 C31 1.417(13) . ?
C30 C29 1.418(14) . ?
O12 C29 1.269(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.399(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.350(12) . ?
C53 C54 1.562(18) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C59 1.505(13) . ?
C23 C22 1.466(14) . ?
C23 C28 1.465(15) . ?
C23 C24 1.338(15) . ?
C10 H10 0.9300 . ?
C61 C62 1.567(19) . ?
C31 H31 0.9300 . ?
C31 C32 1.359(13) . ?
C22 O11 1.227(11) . ?
C28 C29 1.404(15) . ?
C28 C27 1.395(15) . ?
C32 H32 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.485(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.546(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.442(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.332(16) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C58 1.516(18) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.470(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(19) . ?
C26 C25 1.41(2) . ?
C27 H27 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.481(14) . ?
C25 H25 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.554(17) . ?
C54 C55B 1.5001(10) . ?
C54 C55A 1.5003(10) . ?
C62 C63 1.5003(10) . ?
C37 C38 1.4995(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.249(18) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.505(17) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.538(19) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.409(17) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C57 1.34(2) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.47(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C42 H42 0.9300 . ?
C42 C41 1.05(2) . ?
C63 C64 1.4597(10) . ?
C55B C56 1.4599(10) . ?
C56 C55A 1.4599(10) . ?
C39 C40 1.4602(10) . ?
C39 C38 1.5006(10) . ?
C41 H41 0.9300 . ?

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 S2 C17 104.4(3) . . ?
O8 S2 O9 113.3(3) . . ?
O8 S2 O7 115.1(4) . . ?
O8 S2 C17 106.1(4) . . ?
O7 S2 O9 111.3(3) . . ?
O7 S2 C17 105.7(3) . . ?
O2 S1 O1 112.5(5) . . ?
O2 S1 C1 107.2(5) . . ?
O2 S1 O3 109.0(5) . . ?
O1 S1 C1 103.5(5) . . ?
O1 S1 O3 117.6(6) . . ?
O3 S1 C1 106.2(5) . . ?
C3 N2 H2 117.1 . . ?
C3 N2 C2 125.8(6) . . ?
C2 N2 H2 117.1 . . ?
C18 N3 H3 120.5 . . ?
C18 N3 C17 118.9(6) . . ?
C17 N3 H3 120.5 . . ?
C60 N6 C53 110.5(8) . . ?
C61 N6 C53 113.8(9) . . ?
C61 N6 C60 104.2(8) . . ?
C61 N6 C52 111.9(9) . . ?
C52 N6 C53 105.2(7) . . ?
C52 N6 C60 111.4(6) . . ?
C18 N4 H4 116.6 . . ?
C19 N4 H4 116.6 . . ?
C19 N4 C18 126.9(7) . . ?
C15 C6 C7 120.5(6) . . ?
C5 C6 C15 117.4(6) . . ?
C5 C6 C7 122.1(6) . . ?
C6 C15 C14 119.5(6) . . ?
C16 C15 C6 120.3(6) . . ?
C16 C15 C14 120.2(5) . . ?
N2 C3 C4 116.3(6) . . ?
C16 C3 N2 125.6(6) . . ?
C16 C3 C4 118.1(7) . . ?
C15 C16 C3 121.7(6) . . ?
C15 C16 H16 119.2 . . ?
C3 C16 H16 119.2 . . ?
C2 N1 H1 121.1 . . ?
C2 N1 C1 117.8(7) . . ?
C1 N1 H1 121.1 . . ?
C8 C13 C14 120.6(6) . . ?
C8 C13 C12 116.8(7) . . ?
C12 C13 C14 122.5(6) . . ?
O10 C18 N3 124.3(7) . . ?
O10 C18 N4 122.5(8) . . ?
N3 C18 N4 113.2(7) . . ?
C13 C8 C7 119.2(7) . . ?
C9 C8 C13 119.4(7) . . ?
C9 C8 C7 121.4(6) . . ?
O5 C14 C15 119.3(7) . . ?
O5 C14 C13 120.5(7) . . ?
C13 C14 C15 120.2(5) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 C3 119.5(7) . . ?
C5 C4 H4A 120.3 . . ?
C45 N5 C44 107.9(9) . . ?
C36 N5 C45 112.9(7) . . ?
C36 N5 C44 107.1(7) . . ?
C37 N5 C45 98.5(8) . . ?
C37 N5 C36 118.3(9) . . ?
C37 N5 C44 111.7(9) . . ?
N4 C19 C20 126.0(6) . . ?
N4 C19 C32 117.6(9) . . ?
C20 C19 C32 116.3(9) . . ?
O4 C2 N2 123.3(8) . . ?
O4 C2 N1 125.1(6) . . ?
N1 C2 N2 111.6(7) . . ?
O6 C7 C6 120.1(6) . . ?
O6 C7 C8 120.0(7) . . ?
C6 C7 C8 119.9(6) . . ?
S2 C17 H17A 108.8 . . ?
S2 C17 H17B 108.8 . . ?
N3 C17 S2 113.8(5) . . ?
N3 C17 H17A 108.8 . . ?
N3 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(7) . . ?
C21 C20 H20 119.3 . . ?
C6 C5 C4 123.0(6) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C20 C21 C30 123.5(9) . . ?
C20 C21 C22 119.1(7) . . ?
C30 C21 C22 117.5(9) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 C13 122.9(7) . . ?
C11 C12 H12 118.5 . . ?
C21 C30 C31 116.0(9) . . ?
C21 C30 C29 124.5(11) . . ?
C31 C30 C29 119.5(9) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(7) . . ?
C10 C9 H9 119.8 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 119.9(8) . . ?
C10 C11 H11 120.0 . . ?
C54 C53 N6 116.6(11) . . ?
N6 C60 H60A 108.8 . . ?
N6 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C59 C60 N6 113.9(6) . . ?
C59 C60 H60A 108.8 . . ?
C59 C60 H60B 108.8 . . ?
C28 C23 C22 117.4(12) . . ?
C24 C23 C22 123.1(11) . . ?
C24 C23 C28 119.4(11) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(8) . . ?
C11 C10 H10 119.8 . . ?
N6 C61 C62 113.6(12) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(8) . . ?
C32 C31 H31 119.1 . . ?
C23 C22 C21 120.3(9) . . ?
O11 C22 C21 121.0(10) . . ?
O11 C22 C23 118.7(11) . . ?
C29 C28 C23 120.5(10) . . ?
C27 C28 C23 116.9(14) . . ?
C27 C28 C29 122.5(12) . . ?
C19 C32 H32 119.4 . . ?
C31 C32 C19 121.1(10) . . ?
C31 C32 H32 119.4 . . ?
N6 C52 H52A 108.5 . . ?
N6 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
C51 C52 N6 115.1(6) . . ?
C51 C52 H52A 108.5 . . ?
C51 C52 H52B 108.5 . . ?
O12 C29 C30 121.6(13) . . ?
O12 C29 C28 118.7(12) . . ?
C28 C29 C30 119.6(10) . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
C52 C51 C50 109.3(7) . . ?
H51A C51 H51B 108.3 . . ?
C50 C51 H51A 109.8 . . ?
C50 C51 H51B 109.8 . . ?
S1 C1 H1A 109.3 . . ?
S1 C1 H1B 109.3 . . ?
N1 C1 S1 111.6(5) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C49 C50 C51 109.5(9) . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
C23 C24 H24 117.8 . . ?
C25 C24 C23 124.4(13) . . ?
C25 C24 H24 117.8 . . ?
C60 C59 H59A 110.5 . . ?
C60 C59 H59B 110.5 . . ?
C60 C59 C58 106.4(10) . . ?
H59A C59 H59B 108.6 . . ?
C58 C59 H59A 110.5 . . ?
C58 C59 H59B 110.5 . . ?
N5 C45 H45A 108.1 . . ?
N5 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C46 C45 N5 116.6(9) . . ?
C46 C45 H45A 108.1 . . ?
C46 C45 H45B 108.1 . . ?
C27 C26 H26 118.5 . . ?
C27 C26 C25 122.9(13) . . ?
C25 C26 H26 118.5 . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.2(14) . . ?
C26 C27 H27 120.4 . . ?
N5 C36 H36A 108.3 . . ?
N5 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C35 C36 N5 116.0(9) . . ?
C35 C36 H36A 108.3 . . ?
C35 C36 H36B 108.3 . . ?
C24 C25 C26 116.9(16) . . ?
C24 C25 H25 121.6 . . ?
C26 C25 H25 121.6 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C36 C35 C34 110.1(11) . . ?
H35A C35 H35B 108.2 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C55B C54 C53 104.7(9) . . ?
C55A C54 C53 104.7(9) . . ?
C63 C62 C61 104.4(10) . . ?
N5 C37 C38 116.3(8) . . ?
N5 C44 H44A 104.9 . . ?
N5 C44 H44B 104.9 . . ?
H44A C44 H44B 105.8 . . ?
C43 C44 N5 129.7(16) . . ?
C43 C44 H44A 104.9 . . ?
C43 C44 H44B 104.9 . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
C45 C46 C47 114.3(12) . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C46 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
C46 C47 C48 109.9(13) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.7 . . ?
C48 C47 H47B 109.7 . . ?
C35 C34 H34A 107.6 . . ?
C35 C34 H34B 107.6 . . ?
H34A C34 H34B 107.0 . . ?
C33 C34 C35 119.0(14) . . ?
C33 C34 H34A 107.6 . . ?
C33 C34 H34B 107.6 . . ?
C59 C58 H58A 110.5 . . ?
C59 C58 H58B 110.5 . . ?
H58A C58 H58B 108.7 . . ?
C57 C58 C59 105.9(16) . . ?
C57 C58 H58A 110.5 . . ?
C57 C58 H58B 110.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C43 H43A 107.1 . . ?
C44 C43 H43B 107.1 . . ?
C44 C43 C42 121(2) . . ?
H43A C43 H43B 106.8 . . ?
C42 C43 H43A 107.1 . . ?
C42 C43 H43B 107.1 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C43 C42 H42 120.5 . . ?
C41 C42 C43 119(2) . . ?
C41 C42 H42 120.5 . . ?
C64 C63 C62 107.3(14) . . ?
C56 C55B C54 113.8(10) . . ?
C56 C55A C54 113.8(10) . . ?
C40 C39 C38 109.95(11) . . ?
C37 C38 C39 107.86(10) . . ?
C42 C41 H41 180.0 . . ?

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
O9 S2 C17 N3 54.1(6) . . . . ?
N2 C3 C16 C15 179.3(5) . . . . ?
N2 C3 C4 C5 -179.6(6) . . . . ?
O8 S2 C17 N3 174.1(5) . . . . ?
N6 C53 C54 C55B -143.9(13) . . . . ?
N6 C53 C54 C55A 171.6(11) . . . . ?
N6 C60 C59 C58 175.0(15) . . . . ?
N6 C61 C62 C63 -171.7(12) . . . . ?
N6 C52 C51 C50 166.9(7) . . . . ?
O7 S2 C17 N3 -63.3(6) . . . . ?
N4 C19 C20 C21 179.4(6) . . . . ?
N4 C19 C32 C31 -179.6(7) . . . . ?
C6 C15 C16 C3 0.4(9) . . . . ?
C6 C15 C14 O5 179.3(6) . . . . ?
C6 C15 C14 C13 -1.5(8) . . . . ?
C15 C6 C7 O6 179.0(6) . . . . ?
C15 C6 C7 C8 0.5(8) . . . . ?
C15 C6 C5 C4 0.4(9) . . . . ?
C3 N2 C2 O4 6.7(11) . . . . ?
C3 N2 C2 N1 -171.8(6) . . . . ?
C3 C4 C5 C6 0.0(10) . . . . ?
C16 C15 C14 O5 -0.8(9) . . . . ?
C16 C15 C14 C13 178.4(5) . . . . ?
C16 C3 C4 C5 -0.2(9) . . . . ?
C13 C8 C7 O6 -178.3(6) . . . . ?
C13 C8 C7 C6 0.3(8) . . . . ?
C13 C8 C9 C10 0.9(10) . . . . ?
C13 C12 C11 C10 1.4(13) . . . . ?
C18 N3 C17 S2 -85.7(7) . . . . ?
C18 N4 C19 C20 -9.6(11) . . . . ?
C18 N4 C19 C32 169.8(6) . . . . ?
C8 C13 C14 O5 -178.5(6) . . . . ?
C8 C13 C14 C15 2.3(9) . . . . ?
C8 C13 C12 C11 0.0(10) . . . . ?
C8 C9 C10 C11 0.6(12) . . . . ?
C14 C15 C16 C3 -179.5(5) . . . . ?
C14 C13 C8 C7 -1.6(8) . . . . ?
C14 C13 C8 C9 178.0(6) . . . . ?
C14 C13 C12 C11 -179.2(7) . . . . ?
C4 C3 C16 C15 0.0(9) . . . . ?
O2 S1 C1 N1 -58.0(8) . . . . ?
N5 C45 C46 C47 177.7(10) . . . . ?
N5 C36 C35 C34 177.5(10) . . . . ?
N5 C37 C38 C39 173.7(11) . . . . ?
N5 C44 C43 C42 -178.5(14) . . . . ?
C19 N4 C18 O10 8.6(11) . . . . ?
C19 N4 C18 N3 -172.6(6) . . . . ?
C19 C20 C21 C30 0.6(11) . . . . ?
C19 C20 C21 C22 -179.8(7) . . . . ?
C2 N2 C3 C16 -4.2(10) . . . . ?
C2 N2 C3 C4 175.2(6) . . . . ?
C2 N1 C1 S1 -95.8(7) . . . . ?
C7 C6 C15 C16 -179.8(5) . . . . ?
C7 C6 C15 C14 0.1(8) . . . . ?
C7 C6 C5 C4 179.6(6) . . . . ?
C7 C8 C9 C10 -179.4(6) . . . . ?
C17 N3 C18 O10 -16.0(10) . . . . ?
C17 N3 C18 N4 165.3(5) . . . . ?
C20 C19 C32 C31 -0.1(11) . . . . ?
C20 C21 C30 C31 -1.0(11) . . . . ?
C20 C21 C30 C29 -178.9(7) . . . . ?
C20 C21 C22 C23 176.0(8) . . . . ?
C20 C21 C22 O11 -2.1(14) . . . . ?
C5 C6 C15 C16 -0.6(8) . . . . ?
C5 C6 C15 C14 179.3(5) . . . . ?
C5 C6 C7 O6 -0.1(9) . . . . ?
C5 C6 C7 C8 -178.7(6) . . . . ?
C21 C30 C31 C32 0.8(12) . . . . ?
C21 C30 C29 O12 -175.5(8) . . . . ?
C21 C30 C29 C28 0.4(12) . . . . ?
O1 S1 C1 N1 -177.1(8) . . . . ?
C12 C13 C8 C7 179.1(6) . . . . ?
C12 C13 C8 C9 -1.2(9) . . . . ?
C12 C13 C14 O5 0.7(10) . . . . ?
C12 C13 C14 C15 -178.6(6) . . . . ?
C12 C11 C10 C9 -1.7(13) . . . . ?
C30 C21 C22 C23 -4.4(12) . . . . ?
C30 C21 C22 O11 177.6(10) . . . . ?
C30 C31 C32 C19 -0.3(13) . . . . ?
C9 C8 C7 O6 2.1(10) . . . . ?
C9 C8 C7 C6 -179.4(6) . . . . ?
C53 N6 C60 C59 -55.0(11) . . . . ?
C53 N6 C61 C62 60.0(16) . . . . ?
C53 N6 C52 C51 173.4(8) . . . . ?
C53 C54 C55B C56 -147.9(11) . . . . ?
C53 C54 C55A C56 147.9(11) . . . . ?
C60 N6 C53 C54 -62.8(12) . . . . ?
C60 N6 C61 C62 -179.6(11) . . . . ?
C60 N6 C52 C51 53.6(9) . . . . ?
C60 C59 C58 C57 -177(2) . . . . ?
C23 C28 C29 C30 0.6(12) . . . . ?
C23 C28 C29 O12 176.6(8) . . . . ?
C23 C28 C27 C26 -4.1(14) . . . . ?
C23 C24 C25 C26 4(2) . . . . ?
C61 N6 C53 C54 53.9(15) . . . . ?
C61 N6 C60 C59 -177.6(10) . . . . ?
C61 N6 C52 C51 -62.5(11) . . . . ?
C61 C62 C63 C64 -173.5(13) . . . . ?
C31 C30 C29 O12 6.6(13) . . . . ?
C31 C30 C29 C28 -177.5(8) . . . . ?
C22 C21 C30 C31 179.5(7) . . . . ?
C22 C21 C30 C29 1.5(11) . . . . ?
C22 C23 C28 C29 -3.4(12) . . . . ?
C22 C23 C28 C27 -179.6(8) . . . . ?
C22 C23 C24 C25 179.5(12) . . . . ?
C28 C23 C22 C21 5.3(12) . . . . ?
C28 C23 C22 O11 -176.6(9) . . . . ?
C28 C23 C24 C25 -2.9(18) . . . . ?
C32 C19 C20 C21 0.0(10) . . . . ?
C52 N6 C53 C54 176.8(10) . . . . ?
C52 N6 C60 C59 61.6(11) . . . . ?
C52 N6 C61 C62 -59.1(15) . . . . ?
C52 C51 C50 C49 178.1(8) . . . . ?
C29 C30 C31 C32 178.9(8) . . . . ?
C29 C28 C27 C26 179.8(10) . . . . ?
C1 N1 C2 O4 -8.6(11) . . . . ?
C1 N1 C2 N2 169.8(6) . . . . ?
C24 C23 C22 C21 -177.1(9) . . . . ?
C24 C23 C22 O11 1.0(16) . . . . ?
C24 C23 C28 C29 178.9(9) . . . . ?
C24 C23 C28 C27 2.6(13) . . . . ?
C45 N5 C36 C35 -55.0(12) . . . . ?
C45 N5 C37 C38 -177.4(12) . . . . ?
C45 N5 C44 C43 -176.1(16) . . . . ?
C45 C46 C47 C48 -171.4(12) . . . . ?
C27 C28 C29 C30 176.6(8) . . . . ?
C27 C28 C29 O12 -7.4(14) . . . . ?
C27 C26 C25 C24 -6(2) . . . . ?
C36 N5 C45 C46 -45.4(13) . . . . ?
C36 N5 C37 C38 60.8(16) . . . . ?
C36 N5 C44 C43 -54.3(18) . . . . ?
C36 C35 C34 C33 174.7(14) . . . . ?
C25 C26 C27 C28 6(2) . . . . ?
C54 C55B C56 C55A 52.3(13) . . . . ?
C37 N5 C45 C46 -171.1(11) . . . . ?
C37 N5 C36 C35 59.1(13) . . . . ?
C37 N5 C44 C43 76.7(18) . . . . ?
C44 N5 C45 C46 72.7(12) . . . . ?
C44 N5 C36 C35 -173.7(9) . . . . ?
C44 N5 C37 C38 -64.2(16) . . . . ?
C44 C43 C42 C41 -117(4) . . . . ?
O3 S1 C1 N1 58.4(8) . . . . ?
C55B C54 C55A C56 52.0(13) . . . . ?
C55B C56 C55A C54 -52.3(13) . . . . ?
C55A C54 C55B C56 -52.0(14) . . . . ?
C40 C39 C38 C37 164.6(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.854
_oxdiff_exptl_absorpt_empirical_full_min 0.667
# start Validation Reply Form
_vrf_PLAT084_2018jrh0039_res_test 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.47 Report
RESPONSE: This alert is attribtued to extensive disorder of the 
tetrabutylammonium counter cations.  
;
_vrf_PLAT234_2018jrh0039_res_test 
;
PROBLEM: Large Hirshfeld Difference C57 --C58 0.36 Ang
RESPONSE: This alert is attribtued to extensive disorder of the 
tetrabutylammonium counter cations.  
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2017jrh0045_res
_database_code_depnum_ccdc_archive 'CCDC 1866275'
_audit_update_record             
;
2018-09-06 deposited with the CCDC.
2018-12-04 downloaded from the CCDC.
;
_audit_creation_date             2018-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C16 H12.69 N2 O4.31 S, 2(H2 O), C16 H11 N2 O6 S, C16 H36 N, C16 H35.41 N, 1(C2 H6 O S)'
_chemical_formula_sum            'C65.99 H105.09 N6 O13.31 S3'
_chemical_formula_weight         1291.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 N3 O2'
_chemical_oxdiff_usercomment     100K
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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4872(10)
_cell_length_b                   12.4679(9)
_cell_length_c                   25.0105(13)
_cell_angle_alpha                95.236(5)
_cell_angle_beta                 90.694(6)
_cell_angle_gamma                105.370(7)
_cell_volume                     3437.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7743
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      72.8830
_cell_measurement_theta_min      4.6450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1395
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -2 1 0.1178
-5 2 -1 0.1178
0 -1 1 0.0688
0 1 -1 0.0688
1 0 5 0.0057
-1 0 -5 0.0057

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'a single crystal was obtained from a deuterated DMSO solution.'
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.011
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9946 -1.9981 1.0138 0.0490 -0.0954 -0.6681
-4.9946 1.9981 -1.0138 -0.0490 0.0954 0.6681
0.0027 -1.0008 0.9997 -0.0767 0.1067 -0.0397
-0.0027 1.0008 -0.9997 0.0767 -0.1067 0.0397
1.0074 -0.0002 4.9992 -0.2661 -0.1496 -0.1597
-1.0074 0.0002 -4.9992 0.2661 0.1496 0.1597

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22986
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.694
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2774
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     87.00 137.00   1.00   19.34    --  105.22 -77.00 150.00   50
  2  ω     77.00 178.00   1.00   19.34    --  105.22  30.00 120.00  101
  3  ω    103.00 140.00   1.00   19.34    --  105.22 111.00 -60.00   37
  4  ω    144.00 175.00   1.00   19.34    --  105.22  61.00 -90.00   31
  5  ω    103.00 156.00   1.00   19.34    --  105.22 111.00-180.00   53
  6  ω    101.00 146.00   1.00   19.34    --  105.22 178.00-180.00   45
  7  ω     87.00 141.00   1.00   19.34    --  105.22  61.00   0.00   54
  8  ω     93.00 119.00   1.00   19.34    --  105.22  61.00 -90.00   26
  9  ω     34.00 117.00   1.00   19.34    --  105.22 -61.00 -60.00   83
 10  ω     73.00 108.00   1.00   19.34    --  105.22 -94.00-180.00   35
 11  ω     60.00  86.00   1.00    4.84    --   41.47-125.00 -90.00   26
 12  ω     29.00 116.00   1.00   19.34    --  105.22-111.00 -30.00   87
 13  ω     52.00 133.00   1.00   19.34    --  105.22 -30.00 120.00   81
 14  ω     43.00 116.00   1.00   19.34    --  105.22-119.00 153.00   73
 15  ω     32.00  81.00   1.00   19.34    --  105.22 -77.00 150.00   49
 16  ω     15.00  42.00   1.00    4.84    --   41.47  57.00 150.00   27
 17  ω    -71.00  31.00   1.00    4.84    --  -41.47  77.00  30.00  102
 18  ω    -65.00  30.00   1.00    4.84    --  -41.47  38.00 -60.00   95
 19  ω   -110.00 -17.00   1.00    4.84    --  -41.47 -38.00 120.00   93
 20  ω     61.00  87.00   1.00   19.34    --  105.22 178.00-180.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0289119000
_diffrn_orient_matrix_UB_12      0.0177723000
_diffrn_orient_matrix_UB_13      -0.0590523000
_diffrn_orient_matrix_UB_21      -0.0651162000
_diffrn_orient_matrix_UB_22      -0.1235734000
_diffrn_orient_matrix_UB_23      -0.0168146000
_diffrn_orient_matrix_UB_31      -0.1195675000
_diffrn_orient_matrix_UB_32      0.0315303000
_diffrn_orient_matrix_UB_33      -0.0078464000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9438
_reflns_number_total             12134
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.690
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         12134
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0981
_refine_ls_restrained_S_all      1.028
_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)+(0.1971P)²+0.7414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2610
_refine_ls_wR_factor_ref         0.2846
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O00J-C017 \\sim O00H-C018
 with sigma of 0.02
 O00H-C018 \\sim O00J-C017
 with sigma of 0.02
 S1-C5 \\sim S1A-C4A \\sim S1A-C5A \\sim S1-C4
 with sigma of 0.002
 S1-O3 \\sim S1A-O3A
 with sigma of 0.002
 S0AA-O2AA \\sim S1A-O3A \\sim S1-O3
 with sigma of 0.001
 S1-C5 \\sim S1A-C4A \\sim S1A-C5A \\sim S0AA-C4AA \\sim S0AA-C5AA \\sim S1-C4
 with sigma of 0.001
 O00H-C018 \\sim O24-C012 \\sim O3AA-C01C \\sim O00J-C017
 with sigma of 0.002
3. Restrained planarity
 C013, C01A, C00N, C00Q, C012, C01C
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O24 \\sim C012 \\sim C01C \\sim O3AA: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
Uanis(C01S) = Uanis(C0AA)
Uanis(C02B) = Uanis(C2AA)
Uanis(C02F) = Uanis(C02G)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3AA) = Uanis(C3AB)
Uanis(C1AA) = Uanis(C1AB)
Uanis(C026) = Uanis(C0)
Uanis(S1) = Uanis(O3) = Uanis(C4) = Uanis(C5)
Uanis(C5) = Uanis(C5A)
Uanis(C4) = Uanis(C4A)
Uanis(S1) = Uanis(S1A)
Uanis(O3) = Uanis(O3A)
Uanis(S1) = Uanis(O3) = Uanis(C4) = Uanis(C5) = Uanis(C5A) = Uanis(S1A) =
Uanis(O3A) = Uanis(C4A)
Uanis(C5A) = Uanis(S1A) = Uanis(C4A) = Uanis(O3A) = Uanis(S1) = Uanis(O3) =
Uanis(C4) = Uanis(C5) = Uanis(S0AA) = Uanis(C4AA) = Uanis(O2AA) = Uanis(C5AA)
Uanis(O24) = Uanis(O3AA)
5. Others
 1*[Sof(C5A)+Sof(H5AB)+Sof(H5AC)+Sof(H5AD)+Sof(C4A)+Sof(H4AB)+Sof(H4AC)+
 Sof(H4AD)+Sof(S1A)+Sof(O3A)]+1*[Sof(C4AA)+Sof(H4AE)+Sof(H4AF)+Sof(H4AG)+
 Sof(S0AA)+Sof(O2AA)+Sof(C5AA)+Sof(H5AE)+Sof(H5AF)+Sof(H5AG)]+1*[Sof(S1)+
 Sof(O3)+Sof(C4)+Sof(H4A)+Sof(H4B)+Sof(H4C)+Sof(C5)+Sof(H5A)+Sof(H5B)+Sof(H5C)]=
 1 with esd of 0.001
 Sof(H01I)=Sof(H01J)=Sof(C2AA)=Sof(H2AC)=Sof(H2AD)=Sof(C0AA)=Sof(H0AA)=
 Sof(H0AB)=Sof(C02G)=Sof(H02N)=Sof(H02O)=Sof(H02P)=1-FVAR(1)
 Sof(H01G)=Sof(H01H)=Sof(C02B)=Sof(H02I)=Sof(H02J)=Sof(C02F)=Sof(H02K)=
 Sof(H02L)=Sof(H02M)=Sof(C01S)=Sof(H01Q)=Sof(H01R)=FVAR(1)
 Sof(H01C)=Sof(H01D)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(C3AB)=Sof(H3AD)=Sof(H3AE)=Sof(H3AF)=1-FVAR(2)
 Sof(H01A)=Sof(H01B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=FVAR(2)
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(C1AB)=Sof(H1AF)=Sof(H1AG)=Sof(H1AH)=1-FVAR(3)
 Sof(H02V)=Sof(H02W)=Sof(C026)=Sof(H5AA)=Sof(HI)=Sof(C1AA)=Sof(H1AC)=Sof(H1AD)=
 Sof(H1AE)=FVAR(3)
 Sof(C5A)=Sof(H5AB)=Sof(H5AC)=Sof(H5AD)=Sof(C4A)=Sof(H4AB)=Sof(H4AC)=Sof(H4AD)=
 Sof(S1A)=Sof(O3A)=FVAR(4)
 Sof(C4AA)=Sof(H4AE)=Sof(H4AF)=Sof(H4AG)=Sof(S0AA)=Sof(O2AA)=Sof(C5AA)=
 Sof(H5AE)=Sof(H5AF)=Sof(H5AG)=FVAR(5)
 Sof(S1)=Sof(O3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(H5C)=FVAR(6)
 Sof(H012)=Sof(H0BA)=1-FVAR(7)
 Sof(O3AA)=Sof(O24)=FVAR(7)
6.a Free rotating group:
 O11(H11A,H11B), O1(H1C,H1D)
6.b Secondary CH2 refined with riding coordinates:
 C010(H01S,H01T), C024(H02T,H02U), C021(H02V,H02W), C022(H02X,H02Y), C023(H02A,
 H02B), C025(H02Z,H), C016(H01A,H01B), C016(H01C,H01D), C01E(H01E,H01F),
 C01F(H01G,H01H), C01F(H01I,H01J), C01H(H01U,H01V), C01I(H01K,H01L), C01J(H01M,
 H01N), C01K(H1BA,HC), C01L(H01W,H01X), C01N(H01Y,HD), C01P(H01O,H01P),
 C00T(H00E,H00F), C01U(H01Z,HE), C01V(H01,HF), C00X(H00C,H00D), C00Z(H00A,H00B),
  C026(H5AA,HI), C2(H2A,H2B), C1(H1A,H1B), C02B(H02I,H02J), C01S(H01Q,H01R),
 C0(H0A,H0B), C2A(H2AA,H2AB), C1A(H1AA,H1AB), C2AA(H2AC,H2AD), C0AA(H0AA,H0AB)
6.c Aromatic/amide H refined with riding coordinates:
 N9(H9), N11(H11), N10(H10), N00G(H00G), C015(H015), C014(H014), C019(H019),
 C01M(H2BA), C01O(H3BA), C01Q(H6AA), C00R(H00R), C01R(H7AA), C00S(H00S),
 C01T(H4BA), C01X(H5BA), C01Y(H8AA), C00Y(H00Y), C01Z(H9AA), C012(H012),
 C01C(H0BA)
6.d Idealised Me refined as rotating group:
 C029(H02Q,H02R,H02S), C020(H02C,H02D,H02E), C02A(H02F,H02G,H02H), C02C(H02,HA,
 HB), C01W(H4AA,HG,HH), C3AA(H3AA,H3AB,H3AC), C1AA(H1AC,H1AD,H1AE), C02F(H02K,
 H02L,H02M), C3AB(H3AD,H3AE,H3AF), C1AB(H1AF,H1AG,H1AH), C02G(H02N,H02O,H02P),
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C5A(H5AB,H5AC,H5AD), C4A(H4AB,H4AC,H4AD),
 C4AA(H4AE,H4AF,H4AG), C5AA(H5AE,H5AF,H5AG)
;
_atom_sites_solution_hydrogens   mixed
_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
S3 S 1.48083(7) 0.15696(6) 0.31232(3) 0.0347(2) Uani 1 1 d . . . . .
O005 O 1.2287(2) 0.08431(19) 0.20829(10) 0.0418(5) Uani 1 1 d . . . . .
O11 O 0.6848(4) 0.2426(4) 0.56790(15) 0.0831(11) Uani 1 1 d . . . . .
H11A H 0.6297 0.2168 0.5893 0.125 Uiso 1 1 d G . . . .
H11B H 0.7258 0.3040 0.5843 0.125 Uiso 1 1 d G . . . .
O1 O 0.5194(4) -0.1241(4) 0.3815(3) 0.1039(16) Uani 1 1 d . . . . .
H1C H 0.5852 -0.1102 0.4000 0.156 Uiso 1 1 d G . . . .
H1D H 0.5092 -0.0635 0.3720 0.156 Uiso 1 1 d G . . . .
O007 O 1.5332(2) 0.0687(2) 0.32680(10) 0.0460(6) Uani 1 1 d . . . . .
O003 O 1.5111(2) 0.18870(18) 0.25829(9) 0.0378(5) Uani 1 1 d . . . . .
O004 O 1.5060(2) 0.25354(19) 0.35189(9) 0.0402(5) Uani 1 1 d . . . . .
O009 O 1.4021(2) 0.5485(2) 0.24786(12) 0.0490(6) Uani 1 1 d . . . . .
O00H O 1.3022(3) 0.5852(2) 0.08379(13) 0.0611(8) Uani 1 1 d D . . . .
O00J O 1.3965(3) 0.2238(3) -0.02302(11) 0.0673(9) Uani 1 1 d D . . . .
N9 N 1.4623(2) 0.3886(2) 0.22644(12) 0.0377(6) Uani 1 1 d . . . . .
H9 H 1.4962 0.3430 0.2401 0.045 Uiso 1 1 calc R . . . .
N11 N 1.1710(2) 0.2467(2) 0.22638(12) 0.0392(6) Uani 1 1 d . . . . .
H11 H 1.1623 0.2936 0.2525 0.047 Uiso 1 1 calc R . . . .
N10 N 1.2550(2) 0.1725(2) 0.29268(12) 0.0390(6) Uani 1 1 d . . . . .
H10 H 1.2386 0.2231 0.3147 0.047 Uiso 1 1 calc R . . . .
N00D N 0.8631(2) 0.2779(2) 0.41328(11) 0.0364(6) Uani 1 1 d . . . . .
N00G N 1.4423(2) 0.4498(2) 0.31395(12) 0.0399(6) Uani 1 1 d . . . . .
H00G H 1.4789 0.4020 0.3231 0.048 Uiso 1 1 calc R . . . .
N00K N 0.4888(3) -0.1270(2) 0.17800(13) 0.0465(7) Uani 1 1 d . . . . .
C029 C 0.7027(5) -0.3030(4) 0.3128(3) 0.093(2) Uani 1 1 d . . . . .
H02Q H 0.7567 -0.3499 0.3136 0.140 Uiso 1 1 calc GR . . . .
H02R H 0.6282 -0.3382 0.3286 0.140 Uiso 1 1 calc GR . . . .
H02S H 0.7390 -0.2322 0.3327 0.140 Uiso 1 1 calc GR . . . .
C010 C 0.2922(3) -0.2322(3) 0.21781(14) 0.0407(7) Uani 1 1 d . . . . .
H01S H 0.3287 -0.2894 0.2281 0.049 Uiso 1 1 calc R . . . .
H01T H 0.2536 -0.2564 0.1824 0.049 Uiso 1 1 calc R . . . .
C024 C 0.6824(5) 0.0054(4) 0.1459(2) 0.0756(15) Uani 1 1 d . . . . .
H02T H 0.6519 -0.0064 0.1089 0.091 Uiso 1 1 calc R . . . .
H02U H 0.7271 -0.0491 0.1511 0.091 Uiso 1 1 calc R . . . .
C021 C 0.3768(6) -0.0831(4) 0.09866(18) 0.0739(14) Uani 1 1 d . . . . .
H02V H 0.4297 -0.0082 0.0988 0.089 Uiso 0.703(6) 1 calc R . P A 1
H02W H 0.3061 -0.0799 0.1189 0.089 Uiso 0.703(6) 1 calc R . P A 1
C022 C 0.7666(6) 0.1236(4) 0.1570(2) 0.0839(18) Uani 1 1 d . . . . .
H02X H 0.8245 0.1375 0.1289 0.101 Uiso 1 1 calc R . . . .
H02Y H 0.7196 0.1777 0.1567 0.101 Uiso 1 1 calc R . . . .
C015 C 1.4486(3) 0.2614(3) 0.08868(15) 0.0432(8) Uani 1 1 d . . . . .
H015 H 1.4649 0.1985 0.0708 0.052 Uiso 1 1 calc R . . . .
C023 C 0.8758(4) -0.0012(4) 0.3351(3) 0.0800(17) Uani 1 1 d . . . . .
H02A H 0.8040 -0.0099 0.3126 0.096 Uiso 1 1 calc R . . . .
H02B H 0.8532 -0.0471 0.3646 0.096 Uiso 1 1 calc R . . . .
C014 C 1.0948(3) 0.3640(3) 0.17264(16) 0.0422(7) Uani 1 1 d . . . . .
H014 H 1.0965 0.4113 0.2038 0.051 Uiso 1 1 calc R . . . .
C025 C 0.6775(4) -0.2851(4) 0.2548(3) 0.088(2) Uani 1 1 d . . . . .
H02Z H 0.6410 -0.3570 0.2349 0.106 Uiso 1 1 calc R . . . .
H H 0.7535 -0.2526 0.2386 0.106 Uiso 1 1 calc R . . . .
C017 C 1.3806(3) 0.3085(3) 0.00136(15) 0.0494(9) Uani 1 1 d D . . . .
C018 C 1.3299(3) 0.5065(3) 0.05890(16) 0.0466(8) Uani 1 1 d D . . . .
C011 C 1.3360(3) 0.3906(4) -0.02768(16) 0.0493(9) Uani 1 1 d . . . . .
C019 C 1.0551(3) 0.3905(3) 0.12562(16) 0.0454(8) Uani 1 1 d . . . . .
H019 H 1.0291 0.4550 0.1252 0.054 Uiso 1 1 calc R . . . .
C020 C 0.7942(5) 0.4404(5) 0.2398(2) 0.0710(13) Uani 1 1 d . . . . .
H02C H 0.8379 0.4897 0.2152 0.106 Uiso 1 1 calc GR . . . .
H02D H 0.7263 0.4658 0.2520 0.106 Uiso 1 1 calc GR . . . .
H02E H 0.7662 0.3662 0.2220 0.106 Uiso 1 1 calc GR . . . .
C013 C 1.0609(3) 0.1817(3) -0.01818(16) 0.0481(8) Uani 1 1 d . . . . .
C016 C 0.7523(3) 0.3035(3) 0.43896(14) 0.0414(7) Uani 1 1 d . . . . .
H01A H 0.7148 0.2442 0.4608 0.050 Uiso 0.516(5) 1 calc R . P B 1
H01B H 0.6940 0.3057 0.4110 0.050 Uiso 0.516(5) 1 calc R . P B 1
H01C H 0.6828 0.2725 0.4145 0.050 Uiso 0.484(5) 1 calc R . P B 2
H01D H 0.7369 0.2660 0.4715 0.050 Uiso 0.484(5) 1 calc R . P B 2
C01A C 1.0154(3) 0.2789(3) -0.01987(17) 0.0493(8) Uani 1 1 d . . . . .
C02A C 0.9704(6) -0.0418(5) 0.3022(4) 0.118(3) Uani 1 1 d . . . . .
H02F H 0.9899 0.0009 0.2719 0.177 Uiso 1 1 calc GR . . . .
H02G H 0.9385 -0.1194 0.2898 0.177 Uiso 1 1 calc GR . . . .
H02H H 1.0420 -0.0323 0.3243 0.177 Uiso 1 1 calc GR . . . .
C01B C 1.3139(3) 0.4848(3) -0.00011(16) 0.0466(8) Uani 1 1 d . . . . .
C02C C 0.8305(7) 0.1372(7) 0.2087(3) 0.119(3) Uani 1 1 d . . . . .
H02 H 0.8976 0.2026 0.2106 0.179 Uiso 1 1 calc GR . . . .
HA H 0.8594 0.0727 0.2126 0.179 Uiso 1 1 calc GR . . . .
HB H 0.7767 0.1452 0.2369 0.179 Uiso 1 1 calc GR . . . .
C01E C 0.9090(3) 0.3567(3) 0.37049(14) 0.0411(7) Uani 1 1 d . . . . .
H01E H 0.9387 0.4320 0.3880 0.049 Uiso 1 1 calc R . . . .
H01F H 0.9770 0.3363 0.3538 0.049 Uiso 1 1 calc R . . . .
C01F C 0.9656(3) 0.2953(3) 0.45451(15) 0.0443(8) Uani 1 1 d . . . . .
H01G H 0.9882 0.3728 0.4694 0.053 Uiso 0.699(7) 1 calc R . P C 1
H01H H 1.0351 0.2805 0.4367 0.053 Uiso 0.699(7) 1 calc R . P C 1
H01I H 0.9687 0.3627 0.4778 0.053 Uiso 0.301(7) 1 calc R . P C 2
H01J H 1.0408 0.3080 0.4358 0.053 Uiso 0.301(7) 1 calc R . P C 2
C01H C 0.1986(4) -0.2159(3) 0.25819(17) 0.0500(9) Uani 1 1 d . . . . .
H01U H 0.1600 -0.1611 0.2466 0.060 Uiso 1 1 calc R . . . .
H01V H 0.2388 -0.1869 0.2929 0.060 Uiso 1 1 calc R . . . .
C01I C 0.8174(3) 0.3576(3) 0.32689(15) 0.0473(8) Uani 1 1 d . . . . .
H01K H 0.7494 0.3796 0.3425 0.057 Uiso 1 1 calc R . . . .
H01L H 0.7878 0.2834 0.3082 0.057 Uiso 1 1 calc R . . . .
C01J C 0.9233(4) 0.1209(3) 0.35750(19) 0.0533(9) Uani 1 1 d . . . . .
H01M H 0.9934 0.1298 0.3812 0.064 Uiso 1 1 calc R . . . .
H01N H 0.9475 0.1672 0.3283 0.064 Uiso 1 1 calc R . . . .
C01K C 1.3909(3) 0.5119(3) 0.35366(17) 0.0487(9) Uani 1 1 d . . . . .
H1BA H 1.3974 0.5859 0.3427 0.058 Uiso 1 1 calc R . . D .
HC H 1.4360 0.5206 0.3875 0.058 Uiso 1 1 calc R . . D .
C01L C 0.5770(4) -0.0107(3) 0.18352(17) 0.0534(10) Uani 1 1 d . . . . .
H01W H 0.5325 0.0434 0.1772 0.064 Uiso 1 1 calc R . . . .
H01X H 0.6094 0.0058 0.2202 0.064 Uiso 1 1 calc R . . . .
C00L C 1.2198(3) 0.1625(3) 0.23965(14) 0.0370(7) Uani 1 1 d . . . . .
C00M C 1.4322(3) 0.4677(3) 0.26160(15) 0.0391(7) Uani 1 1 d . . . . .
C01M C 1.2734(4) 0.5609(4) -0.0292(2) 0.0613(11) Uani 1 1 d . . . . .
H2BA H 1.2581 0.6242 -0.0113 0.074 Uiso 1 1 calc R . . . .
C01N C 0.5521(3) -0.2148(3) 0.1918(2) 0.0593(11) Uani 1 1 d . . . . .
H01Y H 0.4974 -0.2881 0.1821 0.071 Uiso 1 1 calc R . . . .
HD H 0.6218 -0.2083 0.1696 0.071 Uiso 1 1 calc R . . . .
C00N C 1.0960(3) 0.2233(3) 0.07968(14) 0.0387(7) Uani 1 1 d . . . . .
C01O C 1.2566(4) 0.5409(4) -0.0844(2) 0.0664(13) Uani 1 1 d . . . . .
H3BA H 1.2300 0.5908 -0.1036 0.080 Uiso 1 1 calc R . . . .
C00O C 1.4432(3) 0.3755(3) 0.17098(14) 0.0367(7) Uani 1 1 d . . . . .
C00P C 1.1343(3) 0.2645(3) 0.17537(14) 0.0373(7) Uani 1 1 d . . . . .
C01P C 0.8772(4) 0.4397(4) 0.28785(18) 0.0555(10) Uani 1 1 d . . . . .
H01O H 0.9492 0.4205 0.2750 0.067 Uiso 1 1 calc R . . . .
H01P H 0.9021 0.5141 0.3066 0.067 Uiso 1 1 calc R . . . .
C01Q C 0.9740(4) 0.3016(4) -0.07083(19) 0.0606(10) Uani 1 1 d . . . . .
H6AA H 0.9445 0.3638 -0.0729 0.073 Uiso 1 1 calc R . . . .
C00Q C 1.0526(3) 0.3210(3) 0.07689(15) 0.0413(7) Uani 1 1 d . . . . .
C00R C 1.1337(3) 0.1964(3) 0.12944(14) 0.0377(7) Uani 1 1 d . . . . .
H00R H 1.1584 0.1314 0.1310 0.045 Uiso 1 1 calc R . . . .
C01R C 1.0632(4) 0.1148(4) -0.06673(17) 0.0587(10) Uani 1 1 d . . . . .
H7AA H 1.0928 0.0523 -0.0662 0.070 Uiso 1 1 calc R . . . .
C00S C 1.3988(3) 0.4488(3) 0.14256(15) 0.0399(7) Uani 1 1 d . . . . .
H00S H 1.3824 0.5116 0.1605 0.048 Uiso 1 1 calc R . . . .
C00T C 1.3194(3) 0.0985(3) 0.31145(14) 0.0396(7) Uani 1 1 d . . . . .
H00E H 1.2980 0.0288 0.2884 0.048 Uiso 1 1 calc R . . . .
H00F H 1.2951 0.0820 0.3475 0.048 Uiso 1 1 calc R . . . .
C01T C 1.3160(4) 0.3717(5) -0.08302(18) 0.0665(12) Uani 1 1 d . . . . .
H4BA H 1.3277 0.3074 -0.1015 0.080 Uiso 1 1 calc R . . . .
C01U C 0.5939(4) -0.2088(3) 0.2498(2) 0.0632(12) Uani 1 1 d . . . . .
H01Z H 0.5246 -0.2321 0.2719 0.076 Uiso 1 1 calc R . . . .
HE H 0.6367 -0.1324 0.2624 0.076 Uiso 1 1 calc R . . . .
C00U C 1.3794(3) 0.4266(3) 0.08737(15) 0.0402(7) Uani 1 1 d . . . . .
C01V C 0.4410(4) -0.1594(3) 0.12127(16) 0.0596(11) Uani 1 1 d . . . . .
H01 H 0.5081 -0.1636 0.0987 0.071 Uiso 1 1 calc R . . . .
HF H 0.3860 -0.2337 0.1193 0.071 Uiso 1 1 calc R . . . .
C00V C 1.4040(3) 0.3335(3) 0.05940(14) 0.0405(7) Uani 1 1 d . . . . .
C01W C 0.1023(4) -0.3247(3) 0.2641(2) 0.0615(11) Uani 1 1 d . . . . .
H4AA H 0.0601 -0.3521 0.2302 0.092 Uiso 1 1 calc GR . . . .
HG H 0.0462 -0.3111 0.2904 0.092 Uiso 1 1 calc GR . . . .
HH H 0.1402 -0.3792 0.2756 0.092 Uiso 1 1 calc GR . . . .
C01X C 1.2789(4) 0.4484(5) -0.11054(19) 0.0710(14) Uani 1 1 d . . . . .
H5BA H 1.2688 0.4366 -0.1478 0.085 Uiso 1 1 calc R . . . .
C00X C 0.3882(3) -0.1231(3) 0.21635(14) 0.0400(7) Uani 1 1 d . . . . .
H00C H 0.4238 -0.0993 0.2523 0.048 Uiso 1 1 calc R . . . .
H00D H 0.3497 -0.0670 0.2064 0.048 Uiso 1 1 calc R . . . .
C01Y C 1.0232(5) 0.1401(5) -0.11404(18) 0.0664(11) Uani 1 1 d . . . . .
H8AA H 1.0261 0.0950 -0.1455 0.080 Uiso 1 1 calc R . . . .
C00Y C 1.4686(3) 0.2822(3) 0.14301(14) 0.0405(7) Uani 1 1 d . . . . .
H00Y H 1.4994 0.2339 0.1617 0.049 Uiso 1 1 calc R . . . .
C00Z C 0.8249(3) 0.1576(3) 0.38840(14) 0.0398(7) Uani 1 1 d . . . . .
H00A H 0.7555 0.1482 0.3642 0.048 Uiso 1 1 calc R . . . .
H00B H 0.7999 0.1091 0.4167 0.048 Uiso 1 1 calc R . . . .
C01Z C 0.9771(5) 0.2341(5) -0.11590(19) 0.0687(12) Uani 1 1 d . . . . .
H9AA H 0.9487 0.2497 -0.1485 0.082 Uiso 1 1 calc R . . . .
C026 C 0.3407(6) -0.1364(5) 0.0410(2) 0.0487(12) Uani 0.703(6) 1 d . . P A 1
H5AA H 0.4123 -0.1385 0.0213 0.058 Uiso 0.703(6) 1 calc R . P A 1
HI H 0.2908 -0.2123 0.0415 0.058 Uiso 0.703(6) 1 calc R . P A 1
C2 C 0.6436(9) 0.4413(9) 0.4677(4) 0.0482(16) Uani 0.516(5) 1 d . . P B 1
H2A H 0.6101 0.4130 0.4318 0.058 Uiso 0.516(5) 1 calc R . P B 1
H2B H 0.5900 0.4011 0.4932 0.058 Uiso 0.516(5) 1 calc R . P B 1
C1 C 0.7867(8) 0.4185(8) 0.4750(4) 0.0440(15) Uani 0.516(5) 1 d . . P B 1
H1A H 0.8499 0.4747 0.4601 0.053 Uiso 0.516(5) 1 calc R . P B 1
H1B H 0.8080 0.4112 0.5119 0.053 Uiso 0.516(5) 1 calc R . P B 1
C3AA C 0.6522(7) 0.5662(7) 0.4773(3) 0.0518(12) Uani 0.516(5) 1 d . . P B 1
H3AA H 0.6740 0.6007 0.4448 0.078 Uiso 0.516(5) 1 calc GR . P B 1
H3AB H 0.7126 0.6003 0.5051 0.078 Uiso 0.516(5) 1 calc GR . P B 1
H3AC H 0.5755 0.5760 0.4882 0.078 Uiso 0.516(5) 1 calc GR . P B 1
C1AA C 0.2711(6) -0.0669(5) 0.0141(3) 0.0588(13) Uani 0.703(6) 1 d . . P A 1
H1AC H 0.2479 -0.0991 -0.0221 0.088 Uiso 0.703(6) 1 calc GR . P A 1
H1AD H 0.3212 0.0080 0.0136 0.088 Uiso 0.703(6) 1 calc GR . P A 1
H1AE H 0.2001 -0.0656 0.0337 0.088 Uiso 0.703(6) 1 calc GR . P A 1
C02B C 1.0154(6) 0.2695(7) 0.5495(3) 0.0585(16) Uani 0.699(7) 1 d . . P C 1
H02I H 1.0991 0.2866 0.5395 0.070 Uiso 0.699(7) 1 calc R . P C 1
H02J H 0.9990 0.3388 0.5637 0.070 Uiso 0.699(7) 1 calc R . P C 1
C02F C 0.9972(7) 0.1908(7) 0.5927(3) 0.0715(17) Uani 0.699(7) 1 d . . P C 1
H02K H 1.0142 0.1223 0.5790 0.107 Uiso 0.699(7) 1 calc GR . P C 1
H02L H 0.9151 0.1755 0.6036 0.107 Uiso 0.699(7) 1 calc GR . P C 1
H02M H 1.0507 0.2245 0.6230 0.107 Uiso 0.699(7) 1 calc GR . P C 1
C01S C 0.9345(6) 0.2212(6) 0.5000(3) 0.0442(15) Uani 0.699(7) 1 d . . P C 1
H01Q H 0.8509 0.2134 0.5089 0.053 Uiso 0.699(7) 1 calc R . P C 1
H01R H 0.9432 0.1475 0.4884 0.053 Uiso 0.699(7) 1 calc R . P C 1
S2A S 1.23435(8) 0.44302(8) 0.36282(4) 0.0537(3) Uani 1 1 d . . . E 2
O0AA O 1.1924(3) 0.5199(3) 0.40013(15) 0.0739(11) Uani 1 1 d . . . E 2
O1AA O 1.1748(2) 0.4230(2) 0.30980(12) 0.0549(7) Uani 1 1 d . . . E 2
O00D O 1.2345(3) 0.3381(2) 0.38467(12) 0.0590(7) Uani 1 1 d . . . E 2
C0 C 0.2905(15) -0.1086(12) 0.0444(6) 0.0487(12) Uani 0.297(6) 1 d . . P A 2
H0A H 0.2439 -0.1862 0.0400 0.058 Uiso 0.297(6) 1 calc R . P A 2
H0B H 0.2353 -0.0616 0.0459 0.058 Uiso 0.297(6) 1 calc R . P A 2
C012 C 1.0135(3) 0.3463(3) 0.02744(17) 0.0466(8) Uani 1 1 d D U . . .
H012 H 0.9856 0.4096 0.0262 0.056 Uiso 0.847(8) 1 calc R . P F 9
C2A C 0.6711(10) 0.4563(9) 0.4908(4) 0.0482(16) Uani 0.484(5) 1 d . . P B 2
H2AA H 0.6197 0.3934 0.5068 0.058 Uiso 0.484(5) 1 calc R . P B 2
H2AB H 0.7064 0.5175 0.5178 0.058 Uiso 0.484(5) 1 calc R . P B 2
C1A C 0.7632(9) 0.4246(9) 0.4526(4) 0.0440(15) Uani 0.484(5) 1 d . . P B 2
H1AA H 0.7578 0.4576 0.4194 0.053 Uiso 0.484(5) 1 calc R . P B 2
H1AB H 0.8434 0.4589 0.4686 0.053 Uiso 0.484(5) 1 calc R . P B 2
C2AA C 1.0524(15) 0.2338(16) 0.5361(7) 0.0585(16) Uani 0.301(7) 1 d . . P C 2
H2AC H 1.1261 0.2797 0.5227 0.070 Uiso 0.301(7) 1 calc R . P C 2
H2AD H 1.0706 0.1690 0.5492 0.070 Uiso 0.301(7) 1 calc R . P C 2
C0AA C 0.9588(19) 0.1962(18) 0.4911(9) 0.0442(15) Uani 0.301(7) 1 d . . P C 2
H0AA H 0.8791 0.1739 0.5057 0.053 Uiso 0.301(7) 1 calc R . P C 2
H0AB H 0.9726 0.1322 0.4696 0.053 Uiso 0.301(7) 1 calc R . P C 2
C3AB C 0.6131(8) 0.4903(8) 0.4436(3) 0.0518(12) Uani 0.484(5) 1 d . . P B 2
H3AD H 0.5763 0.4253 0.4195 0.078 Uiso 0.484(5) 1 calc GR . P B 2
H3AE H 0.6732 0.5414 0.4252 0.078 Uiso 0.484(5) 1 calc GR . P B 2
H3AF H 0.5525 0.5261 0.4558 0.078 Uiso 0.484(5) 1 calc GR . P B 2
C1AB C 0.3720(14) -0.0837(13) 0.0004(6) 0.0588(13) Uani 0.297(6) 1 d . . P A 2
H1AF H 0.3311 -0.1199 -0.0327 0.088 Uiso 0.297(6) 1 calc GR . P A 2
H1AG H 0.4416 -0.1104 0.0065 0.088 Uiso 0.297(6) 1 calc GR . P A 2
H1AH H 0.3969 -0.0044 -0.0016 0.088 Uiso 0.297(6) 1 calc GR . P A 2
C01C C 1.0998(3) 0.1559(3) 0.03150(16) 0.0476(8) Uani 1 1 d D U . . .
H0BA H 1.1285 0.0930 0.0326 0.057 Uiso 0.847(8) 1 calc R . P F 9
C02G C 1.0086(17) 0.3010(17) 0.5825(7) 0.0715(17) Uani 0.301(7) 1 d . . P C 2
H02N H 0.9876 0.3635 0.5692 0.107 Uiso 0.301(7) 1 calc GR . P C 2
H02O H 1.0719 0.3274 0.6097 0.107 Uiso 0.301(7) 1 calc GR . P C 2
H02P H 0.9390 0.2540 0.5974 0.107 Uiso 0.301(7) 1 calc GR . P C 2
S1 S 0.6992(2) -0.14349(19) 0.48989(9) 0.0564(4) Uani 0.458(2) 1 d D . P G 1
O3 O 0.6969(7) -0.0600(5) 0.4502(2) 0.0564(4) Uani 0.458(2) 1 d D . P G 1
C4 C 0.8040(7) -0.0752(7) 0.5428(3) 0.0564(4) Uani 0.458(2) 1 d D . P G 1
H4A H 0.8830 -0.0506 0.5288 0.085 Uiso 0.458(2) 1 calc GR . P G 1
H4B H 0.8053 -0.1261 0.5692 0.085 Uiso 0.458(2) 1 calc GR . P G 1
H4C H 0.7804 -0.0118 0.5591 0.085 Uiso 0.458(2) 1 calc GR . P G 1
C5 C 0.5689(6) -0.1526(8) 0.5283(3) 0.0564(4) Uani 0.458(2) 1 d D . P G 1
H5A H 0.5761 -0.0826 0.5493 0.085 Uiso 0.458(2) 1 calc GR . P G 1
H5B H 0.5614 -0.2107 0.5518 0.085 Uiso 0.458(2) 1 calc GR . P G 1
H5C H 0.4986 -0.1696 0.5047 0.085 Uiso 0.458(2) 1 calc GR . P G 1
C5A C 0.5519(6) -0.0611(8) 0.5356(4) 0.0564(4) Uani 0.432(2) 1 d D . P H 2
H5AB H 0.4993 -0.0884 0.5044 0.085 Uiso 0.432(2) 1 calc GR . P H 2
H5AC H 0.5617 0.0177 0.5433 0.085 Uiso 0.432(2) 1 calc GR . P H 2
H5AD H 0.5173 -0.0992 0.5657 0.085 Uiso 0.432(2) 1 calc GR . P H 2
C4A C 0.6345(9) -0.2327(4) 0.5217(4) 0.0564(4) Uani 0.432(2) 1 d D . P H 2
H4AB H 0.6084 -0.2518 0.5567 0.085 Uiso 0.432(2) 1 calc GR . P H 2
H4AC H 0.6956 -0.2692 0.5110 0.085 Uiso 0.432(2) 1 calc GR . P H 2
H4AD H 0.5670 -0.2568 0.4964 0.085 Uiso 0.432(2) 1 calc GR . P H 2
S1A S 0.6945(2) -0.0860(2) 0.52338(9) 0.0564(4) Uani 0.432(2) 1 d D . P H 2
O3A O 0.7217(7) -0.0588(6) 0.4666(2) 0.0564(4) Uani 0.432(2) 1 d D . P H 2
C4AA C 0.573(2) -0.026(3) 0.5744(9) 0.0564(4) Uani 0.109(2) 1 d D . P I 3
H4AE H 0.5152 0.0110 0.5633 0.085 Uiso 0.109(2) 1 calc GR . P I 3
H4AF H 0.6125 0.0108 0.6078 0.085 Uiso 0.109(2) 1 calc GR . P I 3
H4AG H 0.5333 -0.1026 0.5791 0.085 Uiso 0.109(2) 1 calc GR . P I 3
S0AA S 0.6826(8) -0.0221(9) 0.5247(3) 0.0564(4) Uani 0.109(2) 1 d D . P I 3
O2AA O 0.686(3) 0.000(2) 0.4664(4) 0.0564(4) Uani 0.109(2) 1 d D . P I 3
C5AA C 0.8296(15) 0.069(2) 0.5367(15) 0.0564(4) Uani 0.109(2) 1 d D . P I 3
H5AE H 0.8241 0.1382 0.5555 0.085 Uiso 0.109(2) 1 calc GR . P I 3
H5AF H 0.8672 0.0834 0.5031 0.085 Uiso 0.109(2) 1 calc GR . P I 3
H5AG H 0.8770 0.0350 0.5582 0.085 Uiso 0.109(2) 1 calc GR . P I 3
O3AA O 1.1561(15) 0.0851(12) 0.0339(8) 0.060(4) Uani 0.153(8) 1 d D U P F 8
O24 O 0.9758(17) 0.4279(10) 0.0213(8) 0.060(4) Uani 0.153(8) 1 d D U P F 8


_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
S3 O007 1.457(3) . ?
S3 O003 1.463(2) . ?
S3 O004 1.450(2) . ?
S3 C00T 1.803(3) . ?
O005 C00L 1.221(4) . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8504 . ?
O1 H1C 0.8499 . ?
O1 H1D 0.8493 . ?
O009 C00M 1.223(4) . ?
O00H C018 1.229(4) . ?
O00J C017 1.228(4) . ?
N9 H9 0.8600 . ?
N9 C00M 1.377(4) . ?
N9 C00O 1.390(5) . ?
N11 H11 0.8600 . ?
N11 C00L 1.378(4) . ?
N11 C00P 1.394(5) . ?
N10 H10 0.8600 . ?
N10 C00L 1.367(5) . ?
N10 C00T 1.432(5) . ?
N00D C016 1.527(4) . ?
N00D C01E 1.523(4) . ?
N00D C01F 1.514(4) . ?
N00D C00Z 1.518(4) . ?
N00G H00G 0.8600 . ?
N00G C01K 1.432(4) . ?
N00G C00M 1.357(5) . ?
N00K C01L 1.527(4) . ?
N00K C01N 1.527(5) . ?
N00K C01V 1.495(5) . ?
N00K C00X 1.518(4) . ?
C029 H02Q 0.9600 . ?
C029 H02R 0.9600 . ?
C029 H02S 0.9600 . ?
C029 C025 1.523(11) . ?
C010 H01S 0.9700 . ?
C010 H01T 0.9700 . ?
C010 C01H 1.524(5) . ?
C010 C00X 1.511(5) . ?
C024 H02T 0.9700 . ?
C024 H02U 0.9700 . ?
C024 C022 1.532(6) . ?
C024 C01L 1.525(6) . ?
C021 H02V 0.9700 . ?
C021 H02W 0.9700 . ?
C021 C01V 1.493(8) . ?
C021 C026 1.535(7) . ?
C021 C0 1.627(16) . ?
C022 H02X 0.9700 . ?
C022 H02Y 0.9700 . ?
C022 C02C 1.452(11) . ?
C015 H015 0.9300 . ?
C015 C00V 1.400(5) . ?
C015 C00Y 1.365(5) . ?
C023 H02A 0.9700 . ?
C023 H02B 0.9700 . ?
C023 C02A 1.534(7) . ?
C023 C01J 1.525(6) . ?
C014 H014 0.9300 . ?
C014 C019 1.355(6) . ?
C014 C00P 1.437(5) . ?
C025 H02Z 0.9700 . ?
C025 H 0.9700 . ?
C025 C01U 1.531(6) . ?
C017 C011 1.497(5) . ?
C017 C00V 1.463(5) . ?
C018 C01B 1.476(6) . ?
C018 C00U 1.498(5) . ?
C011 C01B 1.391(6) . ?
C011 C01T 1.389(6) . ?
C019 H019 0.9300 . ?
C019 C00Q 1.425(5) . ?
C020 H02C 0.9600 . ?
C020 H02D 0.9600 . ?
C020 H02E 0.9600 . ?
C020 C01P 1.527(6) . ?
C013 C01A 1.445(6) . ?
C013 C01R 1.414(6) . ?
C013 C01C 1.408(6) . ?
C016 H01A 0.9700 . ?
C016 H01B 0.9700 . ?
C016 H01C 0.9700 . ?
C016 H01D 0.9700 . ?
C016 C1 1.574(10) . ?
C016 C1A 1.488(11) . ?
C01A C01Q 1.433(6) . ?
C01A C012 1.391(6) . ?
C02A H02F 0.9600 . ?
C02A H02G 0.9600 . ?
C02A H02H 0.9600 . ?
C01B C01M 1.413(5) . ?
C02C H02 0.9600 . ?
C02C HA 0.9600 . ?
C02C HB 0.9600 . ?
C01E H01E 0.9700 . ?
C01E H01F 0.9700 . ?
C01E C01I 1.509(5) . ?
C01F H01G 0.9700 . ?
C01F H01H 0.9700 . ?
C01F H01I 0.9700 . ?
C01F H01J 0.9700 . ?
C01F C01S 1.517(9) . ?
C01F C0AA 1.59(2) . ?
C01H H01U 0.9700 . ?
C01H H01V 0.9700 . ?
C01H C01W 1.526(5) . ?
C01I H01K 0.9700 . ?
C01I H01L 0.9700 . ?
C01I C01P 1.516(5) . ?
C01J H01M 0.9700 . ?
C01J H01N 0.9700 . ?
C01J C00Z 1.521(5) . ?
C01K H1BA 0.9700 . ?
C01K HC 0.9700 . ?
C01K S2A 1.803(3) . ?
C01L H01W 0.9700 . ?
C01L H01X 0.9700 . ?
C01M H2BA 0.9300 . ?
C01M C01O 1.381(8) . ?
C01N H01Y 0.9700 . ?
C01N HD 0.9700 . ?
C01N C01U 1.511(7) . ?
C00N C00Q 1.440(5) . ?
C00N C00R 1.410(5) . ?
C00N C01C 1.412(5) . ?
C01O H3BA 0.9300 . ?
C01O C01X 1.359(8) . ?
C00O C00S 1.400(5) . ?
C00O C00Y 1.401(5) . ?
C00P C00R 1.363(5) . ?
C01P H01O 0.9700 . ?
C01P H01P 0.9700 . ?
C01Q H6AA 0.9300 . ?
C01Q C01Z 1.351(7) . ?
C00Q C012 1.401(6) . ?
C00R H00R 0.9300 . ?
C01R H7AA 0.9300 . ?
C01R C01Y 1.357(7) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.386(5) . ?
C00T H00E 0.9700 . ?
C00T H00F 0.9700 . ?
C01T H4BA 0.9300 . ?
C01T C01X 1.378(7) . ?
C01U H01Z 0.9700 . ?
C01U HE 0.9700 . ?
C00U C00V 1.396(5) . ?
C01V H01 0.9700 . ?
C01V HF 0.9700 . ?
C01W H4AA 0.9600 . ?
C01W HG 0.9600 . ?
C01W HH 0.9600 . ?
C01X H5BA 0.9300 . ?
C00X H00C 0.9700 . ?
C00X H00D 0.9700 . ?
C01Y H8AA 0.9300 . ?
C01Y C01Z 1.413(8) . ?
C00Y H00Y 0.9300 . ?
C00Z H00A 0.9700 . ?
C00Z H00B 0.9700 . ?
C01Z H9AA 0.9300 . ?
C026 H5AA 0.9700 . ?
C026 HI 0.9700 . ?
C026 C1AA 1.519(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.751(13) . ?
C2 C3AA 1.531(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C1AA H1AC 0.9600 . ?
C1AA H1AD 0.9600 . ?
C1AA H1AE 0.9600 . ?
C02B H02I 0.9700 . ?
C02B H02J 0.9700 . ?
C02B C02F 1.503(10) . ?
C02B C01S 1.517(10) . ?
C02F H02K 0.9600 . ?
C02F H02L 0.9600 . ?
C02F H02M 0.9600 . ?
C01S H01Q 0.9700 . ?
C01S H01R 0.9700 . ?
S2A O0AA 1.454(3) . ?
S2A O1AA 1.455(3) . ?
S2A O00D 1.463(4) . ?
C0 H0A 0.9700 . ?
C0 H0B 0.9700 . ?
C0 C1AB 1.45(2) . ?
C012 H012 0.9300 . ?
C012 O24 1.228(4) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C1A 1.537(14) . ?
C2A C3AB 1.496(13) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C2AA H2AC 0.9700 . ?
C2AA H2AD 0.9700 . ?
C2AA C0AA 1.50(3) . ?
C2AA C02G 1.54(3) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C3AB H3AD 0.9600 . ?
C3AB H3AE 0.9600 . ?
C3AB H3AF 0.9600 . ?
C1AB H1AF 0.9600 . ?
C1AB H1AG 0.9600 . ?
C1AB H1AH 0.9600 . ?
C01C H0BA 0.9300 . ?
C01C O3AA 1.230(4) . ?
C02G H02N 0.9600 . ?
C02G H02O 0.9600 . ?
C02G H02P 0.9600 . ?
S1 O3 1.507(5) . ?
S1 C4 1.772(5) . ?
S1 C5 1.772(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C5A H5AD 0.9600 . ?
C5A S1A 1.772(5) . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C4A H4AD 0.9600 . ?
C4A S1A 1.772(5) . ?
S1A O3A 1.507(5) . ?
C4AA H4AE 0.9600 . ?
C4AA H4AF 0.9600 . ?
C4AA H4AG 0.9600 . ?
C4AA S0AA 1.772(5) . ?
S0AA O2AA 1.507(5) . ?
S0AA C5AA 1.772(5) . ?
C5AA H5AE 0.9600 . ?
C5AA H5AF 0.9600 . ?
C5AA H5AG 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
O007 S3 O003 112.55(15) . . ?
O007 S3 C00T 105.85(16) . . ?
O003 S3 C00T 106.80(15) . . ?
O004 S3 O007 113.70(14) . . ?
O004 S3 O003 111.81(14) . . ?
O004 S3 C00T 105.43(15) . . ?
H11A O11 H11B 104.5 . . ?
H1C O1 H1D 109.4 . . ?
C00M N9 H9 116.9 . . ?
C00M N9 C00O 126.2(3) . . ?
C00O N9 H9 116.9 . . ?
C00L N11 H11 116.4 . . ?
C00L N11 C00P 127.2(3) . . ?
C00P N11 H11 116.4 . . ?
C00L N10 H10 120.1 . . ?
C00L N10 C00T 119.8(3) . . ?
C00T N10 H10 120.1 . . ?
C01E N00D C016 110.3(3) . . ?
C01F N00D C016 111.1(3) . . ?
C01F N00D C01E 106.9(2) . . ?
C01F N00D C00Z 110.9(3) . . ?
C00Z N00D C016 107.3(2) . . ?
C00Z N00D C01E 110.4(3) . . ?
C01K N00G H00G 120.6 . . ?
C00M N00G H00G 120.6 . . ?
C00M N00G C01K 118.8(3) . . ?
C01N N00K C01L 110.7(3) . . ?
C01V N00K C01L 110.7(3) . . ?
C01V N00K C01N 106.4(3) . . ?
C01V N00K C00X 111.6(3) . . ?
C00X N00K C01L 106.9(3) . . ?
C00X N00K C01N 110.6(3) . . ?
H02Q C029 H02R 109.5 . . ?
H02Q C029 H02S 109.5 . . ?
H02R C029 H02S 109.5 . . ?
C025 C029 H02Q 109.5 . . ?
C025 C029 H02R 109.5 . . ?
C025 C029 H02S 109.5 . . ?
H01S C010 H01T 108.3 . . ?
C01H C010 H01S 109.8 . . ?
C01H C010 H01T 109.8 . . ?
C00X C010 H01S 109.8 . . ?
C00X C010 H01T 109.8 . . ?
C00X C010 C01H 109.2(3) . . ?
H02T C024 H02U 108.1 . . ?
C022 C024 H02T 109.6 . . ?
C022 C024 H02U 109.6 . . ?
C01L C024 H02T 109.6 . . ?
C01L C024 H02U 109.6 . . ?
C01L C024 C022 110.2(4) . . ?
H02V C021 H02W 109.0 . . ?
C01V C021 H02V 111.0 . . ?
C01V C021 H02W 111.0 . . ?
C01V C021 C026 103.6(4) . . ?
C01V C021 C0 127.1(6) . . ?
C026 C021 H02V 111.0 . . ?
C026 C021 H02W 111.0 . . ?
C024 C022 H02X 109.5 . . ?
C024 C022 H02Y 109.5 . . ?
H02X C022 H02Y 108.0 . . ?
C02C C022 C024 110.9(6) . . ?
C02C C022 H02X 109.5 . . ?
C02C C022 H02Y 109.5 . . ?
C00V C015 H015 119.5 . . ?
C00Y C015 H015 119.5 . . ?
C00Y C015 C00V 121.0(3) . . ?
H02A C023 H02B 107.9 . . ?
C02A C023 H02A 109.3 . . ?
C02A C023 H02B 109.3 . . ?
C01J C023 H02A 109.3 . . ?
C01J C023 H02B 109.3 . . ?
C01J C023 C02A 111.7(4) . . ?
C019 C014 H014 119.3 . . ?
C019 C014 C00P 121.4(3) . . ?
C00P C014 H014 119.3 . . ?
C029 C025 H02Z 109.0 . . ?
C029 C025 H 109.0 . . ?
C029 C025 C01U 113.0(5) . . ?
H02Z C025 H 107.8 . . ?
C01U C025 H02Z 109.0 . . ?
C01U C025 H 109.0 . . ?
O00J C017 C011 120.7(4) . . ?
O00J C017 C00V 121.9(3) . . ?
C00V C017 C011 117.4(3) . . ?
O00H C018 C01B 121.8(3) . . ?
O00H C018 C00U 121.3(3) . . ?
C01B C018 C00U 116.9(3) . . ?
C01B C011 C017 121.1(3) . . ?
C01T C011 C017 119.2(4) . . ?
C01T C011 C01B 119.7(4) . . ?
C014 C019 H019 119.5 . . ?
C014 C019 C00Q 121.0(3) . . ?
C00Q C019 H019 119.5 . . ?
H02C C020 H02D 109.5 . . ?
H02C C020 H02E 109.5 . . ?
H02D C020 H02E 109.5 . . ?
C01P C020 H02C 109.5 . . ?
C01P C020 H02D 109.5 . . ?
C01P C020 H02E 109.5 . . ?
C01R C013 C01A 118.5(4) . . ?
C01C C013 C01A 119.2(4) . . ?
C01C C013 C01R 122.3(4) . . ?
N00D C016 H01A 109.3 . . ?
N00D C016 H01B 109.3 . . ?
N00D C016 H01C 108.6 . . ?
N00D C016 H01D 108.6 . . ?
N00D C016 C1 111.5(4) . . ?
H01A C016 H01B 108.0 . . ?
H01C C016 H01D 107.6 . . ?
C1 C016 H01A 109.3 . . ?
C1 C016 H01B 109.3 . . ?
C1A C016 N00D 114.6(5) . . ?
C1A C016 H01C 108.6 . . ?
C1A C016 H01D 108.6 . . ?
C01Q C01A C013 118.0(4) . . ?
C012 C01A C013 119.3(4) . . ?
C012 C01A C01Q 122.8(4) . . ?
C023 C02A H02F 109.5 . . ?
C023 C02A H02G 109.5 . . ?
C023 C02A H02H 109.5 . . ?
H02F C02A H02G 109.5 . . ?
H02F C02A H02H 109.5 . . ?
H02G C02A H02H 109.5 . . ?
C011 C01B C018 121.6(3) . . ?
C011 C01B C01M 119.2(4) . . ?
C01M C01B C018 119.1(4) . . ?
C022 C02C H02 109.5 . . ?
C022 C02C HA 109.5 . . ?
C022 C02C HB 109.5 . . ?
H02 C02C HA 109.5 . . ?
H02 C02C HB 109.5 . . ?
HA C02C HB 109.5 . . ?
N00D C01E H01E 108.4 . . ?
N00D C01E H01F 108.4 . . ?
H01E C01E H01F 107.5 . . ?
C01I C01E N00D 115.4(3) . . ?
C01I C01E H01E 108.4 . . ?
C01I C01E H01F 108.4 . . ?
N00D C01F H01G 108.9 . . ?
N00D C01F H01H 108.9 . . ?
N00D C01F H01I 108.2 . . ?
N00D C01F H01J 108.2 . . ?
N00D C01F C01S 113.4(4) . . ?
N00D C01F C0AA 116.2(9) . . ?
H01G C01F H01H 107.7 . . ?
H01I C01F H01J 107.4 . . ?
C01S C01F H01G 108.9 . . ?
C01S C01F H01H 108.9 . . ?
C0AA C01F H01I 108.2 . . ?
C0AA C01F H01J 108.2 . . ?
C010 C01H H01U 109.2 . . ?
C010 C01H H01V 109.2 . . ?
C010 C01H C01W 112.1(3) . . ?
H01U C01H H01V 107.9 . . ?
C01W C01H H01U 109.2 . . ?
C01W C01H H01V 109.2 . . ?
C01E C01I H01K 109.9 . . ?
C01E C01I H01L 109.9 . . ?
C01E C01I C01P 108.8(3) . . ?
H01K C01I H01L 108.3 . . ?
C01P C01I H01K 109.9 . . ?
C01P C01I H01L 109.9 . . ?
C023 C01J H01M 109.8 . . ?
C023 C01J H01N 109.8 . . ?
H01M C01J H01N 108.2 . . ?
C00Z C01J C023 109.5(3) . . ?
C00Z C01J H01M 109.8 . . ?
C00Z C01J H01N 109.8 . . ?
N00G C01K H1BA 109.3 . . ?
N00G C01K HC 109.3 . . ?
N00G C01K S2A 111.4(2) . . ?
H1BA C01K HC 108.0 . . ?
S2A C01K H1BA 109.3 . . ?
S2A C01K HC 109.3 . . ?
N00K C01L H01W 108.4 . . ?
N00K C01L H01X 108.4 . . ?
C024 C01L N00K 115.4(3) . . ?
C024 C01L H01W 108.4 . . ?
C024 C01L H01X 108.4 . . ?
H01W C01L H01X 107.5 . . ?
O005 C00L N11 124.5(3) . . ?
O005 C00L N10 122.3(3) . . ?
N10 C00L N11 113.2(3) . . ?
O009 C00M N9 124.2(3) . . ?
O009 C00M N00G 122.3(3) . . ?
N00G C00M N9 113.5(3) . . ?
C01B C01M H2BA 120.2 . . ?
C01O C01M C01B 119.7(5) . . ?
C01O C01M H2BA 120.2 . . ?
N00K C01N H01Y 108.2 . . ?
N00K C01N HD 108.2 . . ?
H01Y C01N HD 107.4 . . ?
C01U C01N N00K 116.3(3) . . ?
C01U C01N H01Y 108.2 . . ?
C01U C01N HD 108.2 . . ?
C00R C00N C00Q 120.4(3) . . ?
C00R C00N C01C 121.3(3) . . ?
C01C C00N C00Q 118.3(3) . . ?
C01M C01O H3BA 119.9 . . ?
C01X C01O C01M 120.1(4) . . ?
C01X C01O H3BA 119.9 . . ?
N9 C00O C00S 123.5(3) . . ?
N9 C00O C00Y 117.1(3) . . ?
C00S C00O C00Y 119.4(3) . . ?
N11 C00P C014 115.3(3) . . ?
C00R C00P N11 125.6(3) . . ?
C00R C00P C014 119.1(3) . . ?
C020 C01P H01O 109.0 . . ?
C020 C01P H01P 109.0 . . ?
C01I C01P C020 112.8(3) . . ?
C01I C01P H01O 109.0 . . ?
C01I C01P H01P 109.0 . . ?
H01O C01P H01P 107.8 . . ?
C01A C01Q H6AA 119.5 . . ?
C01Z C01Q C01A 121.0(4) . . ?
C01Z C01Q H6AA 119.5 . . ?
C019 C00Q C00N 117.2(3) . . ?
C012 C00Q C019 122.6(3) . . ?
C012 C00Q C00N 120.1(3) . . ?
C00N C00R H00R 119.6 . . ?
C00P C00R C00N 120.8(3) . . ?
C00P C00R H00R 119.6 . . ?
C013 C01R H7AA 119.3 . . ?
C01Y C01R C013 121.3(4) . . ?
C01Y C01R H7AA 119.3 . . ?
C00O C00S H00S 120.4 . . ?
C00U C00S C00O 119.1(3) . . ?
C00U C00S H00S 120.4 . . ?
S3 C00T H00E 109.1 . . ?
S3 C00T H00F 109.1 . . ?
N10 C00T S3 112.3(2) . . ?
N10 C00T H00E 109.1 . . ?
N10 C00T H00F 109.1 . . ?
H00E C00T H00F 107.9 . . ?
C011 C01T H4BA 120.1 . . ?
C01X C01T C011 119.9(5) . . ?
C01X C01T H4BA 120.1 . . ?
C025 C01U H01Z 109.7 . . ?
C025 C01U HE 109.7 . . ?
C01N C01U C025 109.7(5) . . ?
C01N C01U H01Z 109.7 . . ?
C01N C01U HE 109.7 . . ?
H01Z C01U HE 108.2 . . ?
C00S C00U C018 117.1(3) . . ?
C00S C00U C00V 121.7(3) . . ?
C00V C00U C018 121.2(3) . . ?
N00K C01V H01 108.4 . . ?
N00K C01V HF 108.4 . . ?
C021 C01V N00K 115.7(3) . . ?
C021 C01V H01 108.4 . . ?
C021 C01V HF 108.4 . . ?
H01 C01V HF 107.4 . . ?
C015 C00V C017 120.2(3) . . ?
C00U C00V C015 118.2(3) . . ?
C00U C00V C017 121.6(3) . . ?
C01H C01W H4AA 109.5 . . ?
C01H C01W HG 109.5 . . ?
C01H C01W HH 109.5 . . ?
H4AA C01W HG 109.5 . . ?
H4AA C01W HH 109.5 . . ?
HG C01W HH 109.5 . . ?
C01O C01X C01T 121.3(5) . . ?
C01O C01X H5BA 119.3 . . ?
C01T C01X H5BA 119.3 . . ?
N00K C00X H00C 108.5 . . ?
N00K C00X H00D 108.5 . . ?
C010 C00X N00K 115.1(3) . . ?
C010 C00X H00C 108.5 . . ?
C010 C00X H00D 108.5 . . ?
H00C C00X H00D 107.5 . . ?
C01R C01Y H8AA 119.7 . . ?
C01R C01Y C01Z 120.5(5) . . ?
C01Z C01Y H8AA 119.7 . . ?
C015 C00Y C00O 120.7(3) . . ?
C015 C00Y H00Y 119.6 . . ?
C00O C00Y H00Y 119.6 . . ?
N00D C00Z C01J 114.1(3) . . ?
N00D C00Z H00A 108.7 . . ?
N00D C00Z H00B 108.7 . . ?
C01J C00Z H00A 108.7 . . ?
C01J C00Z H00B 108.7 . . ?
H00A C00Z H00B 107.6 . . ?
C01Q C01Z C01Y 120.7(4) . . ?
C01Q C01Z H9AA 119.7 . . ?
C01Y C01Z H9AA 119.7 . . ?
C021 C026 H5AA 110.0 . . ?
C021 C026 HI 110.0 . . ?
H5AA C026 HI 108.4 . . ?
C1AA C026 C021 108.5(5) . . ?
C1AA C026 H5AA 110.0 . . ?
C1AA C026 HI 110.0 . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3AA C2 H2A 109.6 . . ?
C3AA C2 H2B 109.6 . . ?
C3AA C2 C1 110.3(7) . . ?
C016 C1 C2 94.3(6) . . ?
C016 C1 H1A 112.9 . . ?
C016 C1 H1B 112.9 . . ?
C2 C1 H1A 112.9 . . ?
C2 C1 H1B 112.9 . . ?
H1A C1 H1B 110.3 . . ?
C2 C3AA H3AA 109.5 . . ?
C2 C3AA H3AB 109.5 . . ?
C2 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C026 C1AA H1AC 109.5 . . ?
C026 C1AA H1AD 109.5 . . ?
C026 C1AA H1AE 109.5 . . ?
H1AC C1AA H1AD 109.5 . . ?
H1AC C1AA H1AE 109.5 . . ?
H1AD C1AA H1AE 109.5 . . ?
H02I C02B H02J 107.9 . . ?
C02F C02B H02I 109.1 . . ?
C02F C02B H02J 109.1 . . ?
C02F C02B C01S 112.4(6) . . ?
C01S C02B H02I 109.1 . . ?
C01S C02B H02J 109.1 . . ?
C02B C02F H02K 109.5 . . ?
C02B C02F H02L 109.5 . . ?
C02B C02F H02M 109.5 . . ?
H02K C02F H02L 109.5 . . ?
H02K C02F H02M 109.5 . . ?
H02L C02F H02M 109.5 . . ?
C01F C01S H01Q 109.3 . . ?
C01F C01S H01R 109.3 . . ?
C02B C01S C01F 111.4(6) . . ?
C02B C01S H01Q 109.3 . . ?
C02B C01S H01R 109.3 . . ?
H01Q C01S H01R 108.0 . . ?
O0AA S2A C01K 105.02(17) . . ?
O0AA S2A O1AA 114.2(2) . . ?
O0AA S2A O00D 113.4(2) . . ?
O1AA S2A C01K 106.41(19) . . ?
O1AA S2A O00D 111.45(17) . . ?
O00D S2A C01K 105.50(18) . . ?
C021 C0 H0A 110.6 . . ?
C021 C0 H0B 110.6 . . ?
H0A C0 H0B 108.7 . . ?
C1AB C0 C021 105.6(12) . . ?
C1AB C0 H0A 110.6 . . ?
C1AB C0 H0B 110.6 . . ?
C01A C012 C00Q 121.6(3) . . ?
C01A C012 H012 119.2 . . ?
C00Q C012 H012 119.2 . . ?
O24 C012 C01A 113.9(10) . . ?
O24 C012 C00Q 124.5(10) . . ?
H2AA C2A H2AB 111.1 . . ?
C1A C2A H2AA 113.9 . . ?
C1A C2A H2AB 113.9 . . ?
C3AB C2A H2AA 113.9 . . ?
C3AB C2A H2AB 113.9 . . ?
C3AB C2A C1A 88.4(8) . . ?
C016 C1A C2A 117.6(8) . . ?
C016 C1A H1AA 107.9 . . ?
C016 C1A H1AB 107.9 . . ?
C2A C1A H1AA 107.9 . . ?
C2A C1A H1AB 107.9 . . ?
H1AA C1A H1AB 107.2 . . ?
H2AC C2AA H2AD 108.0 . . ?
C0AA C2AA H2AC 109.4 . . ?
C0AA C2AA H2AD 109.4 . . ?
C0AA C2AA C02G 111.3(13) . . ?
C02G C2AA H2AC 109.4 . . ?
C02G C2AA H2AD 109.4 . . ?
C01F C0AA H0AA 109.7 . . ?
C01F C0AA H0AB 109.7 . . ?
C2AA C0AA C01F 109.8(16) . . ?
C2AA C0AA H0AA 109.7 . . ?
C2AA C0AA H0AB 109.7 . . ?
H0AA C0AA H0AB 108.2 . . ?
C2A C3AB H3AD 109.5 . . ?
C2A C3AB H3AE 109.5 . . ?
C2A C3AB H3AF 109.5 . . ?
H3AD C3AB H3AE 109.5 . . ?
H3AD C3AB H3AF 109.5 . . ?
H3AE C3AB H3AF 109.5 . . ?
C0 C1AB H1AF 109.5 . . ?
C0 C1AB H1AG 109.5 . . ?
C0 C1AB H1AH 109.5 . . ?
H1AF C1AB H1AG 109.5 . . ?
H1AF C1AB H1AH 109.5 . . ?
H1AG C1AB H1AH 109.5 . . ?
C013 C01C C00N 121.5(3) . . ?
C013 C01C H0BA 119.2 . . ?
C00N C01C H0BA 119.2 . . ?
O3AA C01C C013 121.3(10) . . ?
O3AA C01C C00N 116.2(10) . . ?
C2AA C02G H02N 109.5 . . ?
C2AA C02G H02O 109.5 . . ?
C2AA C02G H02P 109.5 . . ?
H02N C02G H02O 109.5 . . ?
H02N C02G H02P 109.5 . . ?
H02O C02G H02P 109.5 . . ?
O3 S1 C4 107.9(4) . . ?
O3 S1 C5 106.1(4) . . ?
C4 S1 C5 95.6(5) . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
H5AB C5A H5AD 109.5 . . ?
H5AC C5A H5AD 109.5 . . ?
S1A C5A H5AB 109.5 . . ?
S1A C5A H5AC 109.5 . . ?
S1A C5A H5AD 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
H4AB C4A H4AD 109.5 . . ?
H4AC C4A H4AD 109.5 . . ?
S1A C4A H4AB 109.5 . . ?
S1A C4A H4AC 109.5 . . ?
S1A C4A H4AD 109.5 . . ?
C5A S1A C4A 92.5(5) . . ?
O3A S1A C5A 105.6(5) . . ?
O3A S1A C4A 107.6(4) . . ?
H4AE C4AA H4AF 109.5 . . ?
H4AE C4AA H4AG 109.5 . . ?
H4AF C4AA H4AG 109.5 . . ?
S0AA C4AA H4AE 109.5 . . ?
S0AA C4AA H4AF 109.5 . . ?
S0AA C4AA H4AG 109.5 . . ?
C4AA S0AA C5AA 119.6(17) . . ?
O2AA S0AA C4AA 133.9(16) . . ?
O2AA S0AA C5AA 90.3(17) . . ?
S0AA C5AA H5AE 109.5 . . ?
S0AA C5AA H5AF 109.5 . . ?
S0AA C5AA H5AG 109.5 . . ?
H5AE C5AA H5AF 109.5 . . ?
H5AE C5AA H5AG 109.5 . . ?
H5AF C5AA H5AG 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
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Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.848
_oxdiff_exptl_absorpt_empirical_full_min 0.579
# start Validation Reply Form
_vrf_PLAT415_2017jrh0045_res     
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PROBLEM: Short Inter D-H..H-X H1D ..H4AE 1.74 Ang.
1-x,-y,1-z = 2_656 Check. Short Inter D-H..H-X H1D ..H4AF 1.76 Ang.
1-x,-y,1-z = 2_656 Check
RESPONSE: This alert is attribtued to extensive disorder of a DMSO 
solvent molecule with respect to the neighbouring, hydrogen bonded water 
molecule.
;
# end Validation Reply Form
