# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_spa015
_database_code_depnum_ccdc_archive 'CCDC 2008862'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_audit_creation_date             2020-05-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H28 N2 O5 S), 5(H2 O)'
_chemical_formula_sum            'C54 H66 N4 O15 S2'
_chemical_formula_weight         1075.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H66 N4 O15 S2'
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                   10.1378(3)
_cell_length_b                   10.9386(3)
_cell_length_c                   23.3534(6)
_cell_angle_alpha                87.576(2)
_cell_angle_beta                 85.907(2)
_cell_angle_gamma                86.452(2)
_cell_volume                     2576.32(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17373
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      73.7240
_cell_measurement_theta_min      3.7550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0689
0 1 0 0.0689
1 0 0 0.0638
-1 0 0 0.0638
0 0 1 0.0315
0 0 -1 0.0315

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.063
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
0.0696 -1.0712 -0.0023 0.1192 -0.0335 0.0886
-0.0696 1.0712 0.0023 -0.1192 0.0335 -0.0886
0.9266 0.0712 -0.0016 0.0707 -0.0628 -0.1049
-0.9266 -0.0712 0.0016 -0.0707 0.0628 0.1049
0.0156 -0.0143 1.0003 0.0301 0.0579 -0.0110
-0.0156 0.0143 -1.0003 -0.0301 -0.0579 0.0110

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35732
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.677
_diffrn_reflns_theta_min         3.798
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  32.00   1.00    3.00    --  -37.56  37.00  30.00   76
  2  ω    -41.00  42.00   1.00    3.00    --  -37.56  37.00-120.00   83
  3  ω   -111.00  -5.00   1.00    3.00    --  -37.56 -57.00  90.00  106
  4  ω    -36.00  22.00   1.00    3.00    --  -37.56  37.00 -30.00   58
  5  ω     72.00 129.00   1.00    3.00    --   37.56 178.00 120.00   57
  6  ω     71.00 128.00   1.00    3.00    --   37.56-178.00   0.00   57
  7  ω    126.00 158.00   1.00   15.00    --  110.40  61.00  30.00   32
  8  ω     49.00  82.00   1.00   15.00    --  110.40-111.00  90.00   33
  9  ω     25.00  56.00   1.00   15.00    --  110.40 -15.00-150.00   31
 10  ω     53.00 112.00   1.00   15.00    --  110.40-111.00-120.00   59
 11  ω     64.00 115.00   1.00   15.00    --  110.40-111.00  60.00   51
 12  ω     78.00 105.00   1.00   15.00    --  110.40  61.00  30.00   27
 13  ω     59.00  85.00   1.00   15.00    --  110.40 -30.00-150.00   26
 14  ω     32.00  57.00   1.00   15.00    --  110.40 -94.00 -30.00   25
 15  ω     34.00  70.00   1.00   15.00    --  110.40 -30.00 150.00   36
 16  ω     29.00  91.00   1.00   15.00    --  110.40 -30.00  60.00   62
 17  ω     82.00 108.00   1.00   15.00    --  110.40 -94.00 -30.00   26
 18  ω     60.00  91.00   1.00   15.00    --  110.40 -30.00  90.00   31
 19  ω     60.00 173.00   1.00   15.00    --  110.40 -15.00-150.00  113
 20  ω     29.00  90.00   1.00   15.00    --  110.40 -30.00   0.00   61
 21  ω     31.00 120.00   1.00   15.00    --  110.40 -77.00  90.00   89
 22  ω     31.00 143.00   1.00   15.00    --  110.40 -77.00-120.00  112
 23  ω     -7.00  18.00   1.00    3.00    --   36.00  94.00  92.14   25
 24  ω    -43.00  -6.00   1.00    3.00    --  -37.56 -57.00 -90.00   37
 25  ω   -115.00  19.00   1.00    3.00    --  -37.56 -19.00-150.00  134
 26  ω     78.00 127.00   1.00    3.00    --   37.56 171.00-107.00   49
 27  ω      9.00  34.00   1.00    3.00    --   48.00  86.00  98.50   25
 28  ω      9.00  34.00   1.00    3.00    --   48.00  86.00-144.62   25
 29  ω     19.00  44.00   1.00    3.00    --   56.00  82.00 -12.13   25
 30  ω     20.00  45.00   1.00    3.00    --   56.00  79.00 -54.82   25
 31  ω     19.00  44.00   1.00    3.00    --   56.00  80.00 -90.77   25
 32  ω     19.00  44.00   1.00    3.00    --   56.00  82.00 164.90   25
 33  ω     28.00  77.00   1.00    3.00    --   64.00  77.00  14.32   49
 34  ω     34.00  60.00   1.00    3.00    --   68.00  76.00 112.67   26
 35  ω     32.00  58.00   1.00    3.00    --   68.00  77.00-166.99   26
 36  ω     89.00 146.00   1.00    3.00    --   68.00  76.00 -59.88   57
 37  ω     32.00  57.00   1.00    3.00    --   68.00  75.00  42.94   25
 38  ω     32.00  76.00   1.00    3.00    --   68.00  76.00 -59.88   44
 39  ω    121.00 156.00   1.00    3.00    --   72.00  77.00-152.22   35
 40  ω    105.00 131.00   1.00    3.00    --   72.00  77.00-116.65   26
 41  ω     36.00  62.00   1.00    3.00    --   72.00  77.00-152.22   26
 42  ω     36.00  62.00   1.00    3.00    --   72.00  77.00 148.10   26
 43  ω     37.00  74.00   1.00    3.00    --   72.00  77.00  63.59   37
 44  ω     36.00  73.00   1.00    3.00    --   72.00  77.00-116.65   37
 45  ω     74.00 118.00   1.00   15.00    --  110.40  77.00 150.00   44
 46  ω     74.00 141.00   1.00   15.00    --  110.40  77.00-150.00   67
 47  ω     74.00 132.00   1.00   15.00    --  110.40  77.00  90.00   58
 48  ω     74.00 101.00   1.00   15.00    --  110.40  77.00 -60.00   27
 49  ω     74.00 108.00   1.00   15.00    --  110.40  77.00-180.00   34
 50  ω     74.00 115.00   1.00   15.00    --  110.40  77.00  60.00   41
 51  ω     74.00  99.00   1.00   15.00    --  110.40  77.00-120.00   25
 52  ω    117.00 143.00   1.00   15.00    --  110.40  77.00-120.00   26
 53  ω     79.00 149.00   1.00   15.00    --  110.40  61.00 -60.00   70
 54  ω     74.00 119.00   1.00   15.00    --  110.40  77.00 120.00   45
 55  ω     77.00 140.00   1.00   15.00    --  110.40  61.00 -90.00   63
 56  ω     77.00 156.00   1.00   15.00    --  110.40  61.00 -30.00   79
 57  ω     80.00  97.00   1.00   15.00    --  110.40  61.00  90.00   17
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0844783000
_diffrn_orient_matrix_UB_12      -0.1058841000
_diffrn_orient_matrix_UB_13      0.0272851000
_diffrn_orient_matrix_UB_21      -0.0696879000
_diffrn_orient_matrix_UB_22      0.0265753000
_diffrn_orient_matrix_UB_23      0.0593471000
_diffrn_orient_matrix_UB_31      -0.1063076000
_diffrn_orient_matrix_UB_32      -0.0896445000
_diffrn_orient_matrix_UB_33      -0.0106596000
_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                8233
_reflns_number_total             10120
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004  (Burla et al.,  2007)'
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         10120
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.045
_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)+(0.1017P)²+3.0085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.1976
_refine_special_details          
;
The crystal is twinned (non-merohedral twinning). However only one twin component was integrated. 
(data using both twin components was not as good since the second component is diffracting in a weaker way).

The data quality does not allow to assert the hydrogen positions unambiguously. 

One sulfonate group is disordered and was refined using two components. The following restraints/constraints were applied
SADI S8B O11B S8B O11B S8B O9B S8B O9B S8B O10C S8B O10B
SADI 0.04 O9C O11C O11C O10C O10C O9C
SADI 0.04 O9B O10B O10B O11B O11B O9B
RIGU S8B O11B O10B O9B
RIGU S8B O11B O10C O9B
EADP O11C O11B

;
_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, All O(H,H) groups
2. Restrained distances
 S8B-O11B \\sim S8B-O11B \\sim S8B-O9B \\sim S8B-O9B \\sim S8B-O10C \\sim
S8B-O10B
 with sigma of 0.02
 O9C-O11C \\sim O11C-O10C \\sim O10C-O9C
 with sigma of 0.04
 O9B-O10B \\sim O10B-O11B \\sim O11B-O9B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O11C) = Uanis(O11B)
4. Rigid body (RIGU) restrains
 S8B, O10B, O11B, O9B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S8B, O11B, O9B, O10C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O11C)=Sof(O9C)=Sof(O10C)=1-FVAR(1)
 Sof(O10B)=Sof(O11B)=Sof(O9B)=FVAR(1)
 Fixed Sof: OW4B(0.45314) HW4A(0.45314) HW4B(0.45314) OW4A(0.54686)
 HW4C(0.54686) HW4D(0.54686)
6.a Riding coordinates:
 OW1(HW1A,HW1B), OW4B(HW4A,HW4B), OW3(HW3A,HW3B), OW4A(HW4C,HW4D)
6.b Free rotating group:
 OW5(HW5A,HW5B), OW2(HW2A,HW2B)
6.c Secondary CH2 refined with riding coordinates:
 C30(H30C,H30D), C5(H5A,H5B), C7(H7A,H7B), C31(H31C,H31D), C6(H6A,H6B),
 C7B(H7BA,H7BB), C6B(H6BA,H6BB), C31B(H31A,H31B), C5B(H5BA,H5BB), C30B(H30A,
 H30B)
6.d Aromatic/amide H refined with riding coordinates:
 C27(H27), C2(H2), C25(H25), C26(H26), C35(H35), C15(H15), C14(H14), C13(H13),
 C1(H1), C1B(H1B), C26B(H26B), C2B(H2B), C15B(H15B), C13B(H13B), C25B(H25B),
 C27B(H27B), C35B(H35B), C14B(H14B)
6.e Idealised Me refined as rotating group:
 C18(H18D,H18E,H18F), C24(H24D,H24E,H24F), C32(H32D,H32E,H32F), C18B(H18A,H18B,
 H18C), C24B(H24A,H24B,H24C), C32B(H32A,H32B,H32C)
;
_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
S8 S 0.23209(7) -0.15932(7) 0.71666(4) 0.0425(2) Uani 1 1 d . . . . .
O23 O 0.34385(18) 0.32046(19) 0.40672(8) 0.0343(4) Uani 1 1 d . . . . .
O17 O 0.23812(18) 0.12659(18) 0.36445(8) 0.0334(4) Uani 1 1 d . . . . .
N29 N -0.1195(2) 0.3981(2) 0.43643(10) 0.0305(5) Uani 1 1 d . . . . .
C20 C 0.1028(2) 0.2436(2) 0.45828(10) 0.0265(5) Uani 1 1 d . . . . .
O9 O 0.3343(2) -0.0828(2) 0.69207(12) 0.0541(6) Uani 1 1 d . . . . .
C33 C -0.1146(3) 0.3400(2) 0.49015(11) 0.0301(5) Uani 1 1 d . . . . .
C16 C 0.2674(3) 0.0816(2) 0.41730(11) 0.0300(5) Uani 1 1 d . . . . .
C34 C -0.0031(2) 0.2576(2) 0.50042(11) 0.0276(5) Uani 1 1 d . . . . .
N4 N 0.1133(2) 0.1184(2) 0.56461(9) 0.0314(5) Uani 1 1 d . . . . .
C28 C -0.0059(3) 0.4077(2) 0.40060(11) 0.0292(5) Uani 1 1 d . . . . .
C22 C 0.2324(2) 0.3681(2) 0.38298(11) 0.0289(5) Uani 1 1 d . . . . .
C19 C 0.1914(2) 0.1371(2) 0.46432(11) 0.0275(5) Uani 1 1 d . . . . .
C12 C 0.1991(3) 0.0787(2) 0.51951(11) 0.0305(5) Uani 1 1 d . . . . .
C21 C 0.1115(2) 0.3376(2) 0.41383(10) 0.0276(5) Uani 1 1 d . . . . .
C30 C -0.2456(3) 0.4595(3) 0.42054(13) 0.0342(6) Uani 1 1 d . . . . .
H30C H -0.319536 0.413173 0.438548 0.041 Uiso 1 1 calc R U . . .
H30D H -0.249824 0.457904 0.378363 0.041 Uiso 1 1 calc R U . . .
C27 C -0.0053(3) 0.4869(3) 0.35154(12) 0.0366(6) Uani 1 1 d . . . . .
H27 H -0.085187 0.528337 0.340418 0.044 Uiso 1 1 calc R U . . .
C2 C -0.1013(3) 0.2122(3) 0.59698(12) 0.0378(6) Uani 1 1 d . . . . .
H2 H -0.098282 0.171109 0.633556 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1342(3) 0.0715(3) 0.62349(12) 0.0375(6) Uani 1 1 d . . . . .
H5A H 0.097702 0.133242 0.651074 0.045 Uiso 1 1 calc R U . . .
H5B H 0.230469 0.058717 0.628070 0.045 Uiso 1 1 calc R U . . .
C7 C 0.0765(3) -0.0907(4) 0.69939(14) 0.0477(8) Uani 1 1 d . . . . .
H7A H 0.008056 -0.150334 0.709162 0.057 Uiso 1 1 calc R U . . .
H7B H 0.055299 -0.019245 0.723736 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2323(3) 0.4472(3) 0.33592(12) 0.0361(6) Uani 1 1 d . . . . .
H25 H 0.312748 0.463573 0.314347 0.043 Uiso 1 1 calc R U . . .
C3 C 0.0019(3) 0.1927(3) 0.55493(11) 0.0309(5) Uani 1 1 d . . . . .
C26 C 0.1116(3) 0.5036(3) 0.32008(12) 0.0398(6) Uani 1 1 d . . . . .
H26 H 0.111097 0.555229 0.286331 0.048 Uiso 1 1 calc R U . . .
C35 C -0.2167(3) 0.3554(3) 0.53298(13) 0.0376(6) Uani 1 1 d . . . . .
H35 H -0.291812 0.409135 0.526448 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3577(3) -0.0153(3) 0.42642(13) 0.0383(6) Uani 1 1 d . . . . .
H15 H 0.410118 -0.049911 0.395148 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3708(3) -0.0618(3) 0.48255(14) 0.0422(7) Uani 1 1 d . . . . .
H14 H 0.436026 -0.126088 0.488998 0.051 Uiso 1 1 calc R U . . .
O11 O 0.2297(3) -0.1710(3) 0.77799(12) 0.0774(9) Uani 1 1 d . . . . .
C13 C 0.2938(3) -0.0187(3) 0.52833(14) 0.0397(6) Uani 1 1 d . . . . .
H13 H 0.303864 -0.053813 0.565772 0.048 Uiso 1 1 calc R U . . .
C31 C -0.2640(3) 0.5917(3) 0.43871(15) 0.0432(7) Uani 1 1 d . . . . .
H31C H -0.244436 0.595823 0.479495 0.052 Uiso 1 1 calc R U . . .
H31D H -0.200961 0.642215 0.415308 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3035(3) 0.0700(3) 0.31525(13) 0.0434(7) Uani 1 1 d . . . . .
H18D H 0.286094 -0.017246 0.316592 0.065 Uiso 1 1 calc R U . . .
H18E H 0.399086 0.078945 0.315147 0.065 Uiso 1 1 calc R U . . .
H18F H 0.270069 0.109516 0.280265 0.065 Uiso 1 1 calc R U . . .
C1 C -0.2075(3) 0.2914(3) 0.58514(13) 0.0404(7) Uani 1 1 d . . . . .
H1 H -0.277629 0.302628 0.614001 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4659(3) 0.3240(3) 0.37178(14) 0.0431(7) Uani 1 1 d . . . . .
H24D H 0.534744 0.272616 0.390128 0.065 Uiso 1 1 calc R U . . .
H24E H 0.492693 0.408600 0.367487 0.065 Uiso 1 1 calc R U . . .
H24F H 0.453566 0.293091 0.333856 0.065 Uiso 1 1 calc R U . . .
O10 O 0.2417(3) -0.2789(3) 0.69048(16) 0.0779(9) Uani 1 1 d . . . . .
OW5 O 0.2405(3) 0.3321(3) 0.70806(14) 0.0675(8) Uani 1 1 d G . . . .
HW5A H 0.305343 0.279499 0.698562 0.101 Uiso 1 1 d G U . . .
HW5B H 0.199301 0.307063 0.739980 0.101 Uiso 1 1 d G U . . .
C6 C 0.0685(3) -0.0488(3) 0.63741(13) 0.0435(7) Uani 1 1 d . . . . .
H6A H -0.025783 -0.038303 0.628654 0.052 Uiso 1 1 calc R U . . .
H6B H 0.111795 -0.112794 0.612570 0.052 Uiso 1 1 calc R U . . .
C32 C -0.4043(4) 0.6426(4) 0.4311(2) 0.0696(12) Uani 1 1 d . . . . .
H32D H -0.466409 0.594559 0.455419 0.104 Uiso 1 1 calc R U . . .
H32E H -0.423833 0.637895 0.390787 0.104 Uiso 1 1 calc R U . . .
H32F H -0.413314 0.728301 0.442172 0.104 Uiso 1 1 calc R U . . .
S8B S 0.70257(11) 0.20566(7) -0.21638(4) 0.0550(3) Uani 1 1 d D . . . .
O17B O 0.3955(2) 0.29323(19) 0.13188(8) 0.0403(5) Uani 1 1 d . . . . .
O23B O 0.1711(2) 0.2008(2) 0.09871(9) 0.0467(5) Uani 1 1 d . . . . .
N4B N 0.4003(2) 0.3640(2) -0.07052(10) 0.0358(5) Uani 1 1 d . . . . .
N29B N 0.1211(2) 0.6256(2) 0.05479(11) 0.0370(5) Uani 1 1 d . . . . .
C19B C 0.3785(3) 0.3145(3) 0.03192(12) 0.0337(6) Uani 1 1 d . . . . .
C34B C 0.2604(3) 0.4945(3) -0.00749(12) 0.0333(6) Uani 1 1 d . . . . .
C33B C 0.1793(3) 0.6046(3) 0.00067(12) 0.0354(6) Uani 1 1 d . . . . .
C3B C 0.3274(3) 0.4732(3) -0.06269(12) 0.0343(6) Uani 1 1 d . . . . .
C22B C 0.1304(3) 0.3119(3) 0.11974(12) 0.0394(7) Uani 1 1 d . . . . .
C28B C 0.1048(3) 0.5300(3) 0.09474(13) 0.0381(6) Uani 1 1 d . . . . .
C20B C 0.2711(3) 0.4055(3) 0.03772(12) 0.0331(6) Uani 1 1 d . . . . .
C1B C 0.2310(3) 0.6644(3) -0.09814(13) 0.0426(7) Uani 1 1 d . . . . .
H1B H 0.220263 0.722494 -0.129120 0.051 Uiso 1 1 calc R U . . .
C12B C 0.4376(3) 0.2901(3) -0.02369(12) 0.0358(6) Uani 1 1 d . . . . .
C21B C 0.1718(3) 0.4147(3) 0.08431(12) 0.0355(6) Uani 1 1 d . . . . .
C26B C -0.0022(3) 0.4460(4) 0.18135(14) 0.0509(8) Uani 1 1 d . . . . .
H26B H -0.054865 0.457263 0.216260 0.061 Uiso 1 1 calc R U . . .
C7B C 0.6458(4) 0.3598(3) -0.20352(13) 0.0422(7) Uani 1 1 d . . . . .
H7BA H 0.720895 0.412833 -0.212125 0.051 Uiso 1 1 calc R U . . .
H7BB H 0.577604 0.384786 -0.230698 0.051 Uiso 1 1 calc R U . . .
C2B C 0.3103(3) 0.5599(3) -0.10793(12) 0.0383(6) Uani 1 1 d . . . . .
H2B H 0.353073 0.546592 -0.144867 0.046 Uiso 1 1 calc R U . . .
C15B C 0.5269(3) 0.1529(3) 0.07118(14) 0.0438(7) Uani 1 1 d . . . . .
H15B H 0.559964 0.106752 0.103020 0.053 Uiso 1 1 calc R U . . .
C16B C 0.4347(3) 0.2487(3) 0.07965(13) 0.0369(6) Uani 1 1 d . . . . .
C13B C 0.5318(3) 0.1919(3) -0.03192(14) 0.0426(7) Uani 1 1 d . . . . .
H13B H 0.567584 0.172930 -0.069426 0.051 Uiso 1 1 calc R U . . .
C6B C 0.5879(3) 0.3831(3) -0.14310(13) 0.0404(7) Uani 1 1 d . . . . .
H6BA H 0.580439 0.472574 -0.137755 0.048 Uiso 1 1 calc R U . . .
H6BB H 0.649998 0.346056 -0.115509 0.048 Uiso 1 1 calc R U . . .
C25B C 0.0475(3) 0.3288(3) 0.16807(14) 0.0485(8) Uani 1 1 d . . . . .
H25B H 0.024120 0.260590 0.192386 0.058 Uiso 1 1 calc R U . . .
C18B C 0.4465(4) 0.2313(3) 0.18170(14) 0.0499(8) Uani 1 1 d . . . . .
H18A H 0.405479 0.269367 0.216364 0.075 Uiso 1 1 calc R U . . .
H18B H 0.542698 0.237418 0.180386 0.075 Uiso 1 1 calc R U . . .
H18C H 0.426128 0.144812 0.182415 0.075 Uiso 1 1 calc R U . . .
O10B O 0.5978(8) 0.1250(7) -0.2057(3) 0.075(2) Uani 0.739(9) 1 d D . P A 2
C27B C 0.0221(3) 0.5462(3) 0.14572(14) 0.0465(7) Uani 1 1 d . . . . .
H27B H -0.015792 0.625030 0.155050 0.056 Uiso 1 1 calc R U . . .
C35B C 0.1661(3) 0.6894(3) -0.04547(14) 0.0416(7) Uani 1 1 d . . . . .
H35B H 0.112971 0.763341 -0.040636 0.050 Uiso 1 1 calc R U . . .
C31B C -0.0831(3) 0.7646(3) 0.05100(17) 0.0484(8) Uani 1 1 d . . . . .
H31A H -0.090189 0.730306 0.012853 0.058 Uiso 1 1 calc R U . . .
H31B H -0.139183 0.717661 0.079395 0.058 Uiso 1 1 calc R U . . .
C14B C 0.5715(3) 0.1239(3) 0.01506(15) 0.0463(7) Uani 1 1 d . . . . .
H14B H 0.631408 0.054547 0.009317 0.056 Uiso 1 1 calc R U . . .
C5B C 0.4524(3) 0.3323(3) -0.12889(12) 0.0396(7) Uani 1 1 d . . . . .
H5BA H 0.390163 0.366267 -0.157102 0.048 Uiso 1 1 calc R U . . .
H5BB H 0.459698 0.242050 -0.131720 0.048 Uiso 1 1 calc R U . . .
C30B C 0.0606(3) 0.7487(3) 0.06675(14) 0.0407(7) Uani 1 1 d . . . . .
H30A H 0.112769 0.810753 0.044771 0.049 Uiso 1 1 calc R U . . .
H30B H 0.064364 0.763459 0.108123 0.049 Uiso 1 1 calc R U . . .
O11B O 0.7586(6) 0.2123(5) -0.2780(2) 0.0780(15) Uani 0.739(9) 1 d D . P A 2
O9B O 0.8156(6) 0.1780(4) -0.1822(2) 0.0690(16) Uani 0.739(9) 1 d D . P A 2
C24B C 0.1411(5) 0.0928(4) 0.13317(17) 0.0633(11) Uani 1 1 d . . . . .
H24A H 0.177477 0.097226 0.170749 0.095 Uiso 1 1 calc R U . . .
H24B H 0.180488 0.020110 0.113897 0.095 Uiso 1 1 calc R U . . .
H24C H 0.044806 0.087550 0.138383 0.095 Uiso 1 1 calc R U . . .
C32B C -0.1335(4) 0.8950(4) 0.0495(3) 0.0784(14) Uani 1 1 d . . . . .
H32A H -0.132849 0.927732 0.087864 0.118 Uiso 1 1 calc R U . . .
H32B H -0.224226 0.900966 0.037235 0.118 Uiso 1 1 calc R U . . .
H32C H -0.076675 0.942425 0.022293 0.118 Uiso 1 1 calc R U . . .
O11C O 0.7901(19) 0.1850(14) -0.2562(6) 0.0780(15) Uani 0.261(9) 1 d D . P A 1
O9C O 0.7368(10) 0.1589(8) -0.1536(5) 0.042(3) Uani 0.261(9) 1 d D . P A 1
O10C O 0.5715(13) 0.1527(15) -0.2201(6) 0.039(3) Uani 0.261(9) 1 d D . P A 1
OW2 O -0.3834(3) 0.4798(3) 0.25276(13) 0.0661(7) Uani 1 1 d G . . . .
HW2A H -0.345278 0.406608 0.256039 0.099 Uiso 1 1 d G U . . .
HW2B H -0.331830 0.533001 0.264395 0.099 Uiso 1 1 d G U . . .
OW1 O 0.3071(4) 0.0513(4) 0.82442(16) 0.0974(11) Uani 1 1 d . . . . .
HW1A H 0.280123 -0.021842 0.821125 0.146 Uiso 1 1 d R U . . .
HW1B H 0.393093 0.047868 0.823675 0.146 Uiso 1 1 d R U . . .
OW4B O 0.0508(12) 0.1836(12) 0.7702(7) 0.104(4) Uani 0.4531 1 d . . P B 2
HW4A H -0.029884 0.163287 0.767032 0.157 Uiso 0.4531 1 d R U P B 2
HW4B H 0.076126 0.159217 0.803812 0.157 Uiso 0.4531 1 d R U P B 2
OW3 O 0.4373(3) 0.1498(3) 0.68516(15) 0.0711(8) Uani 1 1 d . . . . .
HW3A H 0.437368 0.126480 0.721242 0.107 Uiso 1 1 d R U . . .
HW3B H 0.406168 0.092970 0.665852 0.107 Uiso 1 1 d R U . . .
OW4A O 0.0982(8) 0.2091(7) 0.7894(4) 0.073(2) Uani 0.5469 1 d . . P C 1
HW4C H 0.150742 0.148560 0.801029 0.109 Uiso 0.5469 1 d R U P C 1
HW4D H 0.017452 0.185900 0.790859 0.109 Uiso 0.5469 1 d R U P C 1


_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
S8 O9 1.444(2) . ?
S8 C7 1.770(3) . ?
S8 O11 1.431(3) . ?
S8 O10 1.462(3) . ?
O23 C22 1.359(3) . ?
O23 C24 1.434(3) . ?
O17 C16 1.355(3) . ?
O17 C18 1.429(3) . ?
N29 C33 1.385(3) . ?
N29 C28 1.381(3) . ?
N29 C30 1.470(3) . ?
C20 C34 1.410(3) . ?
C20 C19 1.435(4) . ?
C20 C21 1.432(4) . ?
C33 C34 1.429(4) . ?
C33 C35 1.395(4) . ?
C16 C19 1.430(4) . ?
C16 C15 1.377(4) . ?
C34 C3 1.434(4) . ?
N4 C12 1.384(3) . ?
N4 C5 1.473(3) . ?
N4 C3 1.376(4) . ?
C28 C21 1.421(4) . ?
C28 C27 1.407(4) . ?
C22 C21 1.427(3) . ?
C22 C25 1.370(4) . ?
C19 C12 1.419(4) . ?
C12 C13 1.408(4) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 C31 1.521(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.368(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(4) . ?
C2 C1 1.375(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.523(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.506(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(4) . ?
C26 H26 0.9500 . ?
C35 H35 0.9500 . ?
C35 C1 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.398(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.361(5) . ?
C13 H13 0.9500 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.515(5) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C1 H1 0.9500 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
OW5 HW5A 0.8693 . ?
OW5 HW5B 0.8702 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
S8B C7B 1.778(3) . ?
S8B O10B 1.424(6) . ?
S8B O11B 1.510(5) . ?
S8B O9B 1.452(4) . ?
S8B O11C 1.256(15) . ?
S8B O9C 1.586(10) . ?
S8B O10C 1.491(11) . ?
O17B C16B 1.357(4) . ?
O17B C18B 1.434(3) . ?
O23B C22B 1.360(4) . ?
O23B C24B 1.436(4) . ?
N4B C3B 1.377(4) . ?
N4B C12B 1.393(3) . ?
N4B C5B 1.474(4) . ?
N29B C33B 1.378(4) . ?
N29B C28B 1.381(4) . ?
N29B C30B 1.474(4) . ?
C19B C20B 1.433(4) . ?
C19B C12B 1.419(4) . ?
C19B C16B 1.434(4) . ?
C34B C33B 1.428(4) . ?
C34B C3B 1.434(4) . ?
C34B C20B 1.410(4) . ?
C33B C35B 1.400(4) . ?
C3B C2B 1.403(4) . ?
C22B C21B 1.433(4) . ?
C22B C25B 1.370(5) . ?
C28B C21B 1.417(4) . ?
C28B C27B 1.417(4) . ?
C20B C21B 1.431(4) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.374(5) . ?
C1B C35B 1.383(5) . ?
C12B C13B 1.403(4) . ?
C26B H26B 0.9500 . ?
C26B C25B 1.387(5) . ?
C26B C27B 1.371(5) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C6B 1.515(4) . ?
C2B H2B 0.9500 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.371(5) . ?
C15B C14B 1.398(5) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.369(4) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C5B 1.522(4) . ?
C25B H25B 0.9500 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C27B H27B 0.9500 . ?
C35B H35B 0.9500 . ?
C31B H31A 0.9900 . ?
C31B H31B 0.9900 . ?
C31B C30B 1.526(4) . ?
C31B C32B 1.485(5) . ?
C14B H14B 0.9500 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C30B H30A 0.9900 . ?
C30B H30B 0.9900 . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
OW2 HW2A 0.8699 . ?
OW2 HW2B 0.8702 . ?
OW1 HW1A 0.8699 . ?
OW1 HW1B 0.8696 . ?
OW4B HW4A 0.8699 . ?
OW4B HW4B 0.8699 . ?
OW3 HW3A 0.8699 . ?
OW3 HW3B 0.8703 . ?
OW4A HW4C 0.8701 . ?
OW4A HW4D 0.8700 . ?

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 S8 C7 108.37(15) . . ?
O9 S8 O10 111.12(18) . . ?
O11 S8 O9 112.88(18) . . ?
O11 S8 C7 106.91(17) . . ?
O11 S8 O10 111.7(2) . . ?
O10 S8 C7 105.42(19) . . ?
C22 O23 C24 117.2(2) . . ?
C16 O17 C18 118.5(2) . . ?
C33 N29 C30 118.6(2) . . ?
C28 N29 C33 120.7(2) . . ?
C28 N29 C30 120.5(2) . . ?
C34 C20 C19 116.9(2) . . ?
C34 C20 C21 116.6(2) . . ?
C21 C20 C19 126.5(2) . . ?
N29 C33 C34 118.1(2) . . ?
N29 C33 C35 122.3(3) . . ?
C35 C33 C34 119.6(3) . . ?
O17 C16 C19 115.3(2) . . ?
O17 C16 C15 123.7(2) . . ?
C15 C16 C19 121.0(3) . . ?
C20 C34 C33 120.4(2) . . ?
C20 C34 C3 120.4(2) . . ?
C33 C34 C3 119.2(2) . . ?
C12 N4 C5 119.6(2) . . ?
C3 N4 C12 121.1(2) . . ?
C3 N4 C5 119.0(2) . . ?
N29 C28 C21 119.6(2) . . ?
N29 C28 C27 120.5(2) . . ?
C27 C28 C21 119.9(2) . . ?
O23 C22 C21 114.7(2) . . ?
O23 C22 C25 124.1(2) . . ?
C25 C22 C21 121.0(2) . . ?
C16 C19 C20 123.8(2) . . ?
C12 C19 C20 118.5(2) . . ?
C12 C19 C16 117.6(2) . . ?
N4 C12 C19 119.6(2) . . ?
N4 C12 C13 120.3(2) . . ?
C13 C12 C19 120.1(2) . . ?
C28 C21 C20 118.5(2) . . ?
C28 C21 C22 117.6(2) . . ?
C22 C21 C20 123.8(2) . . ?
N29 C30 H30C 108.9 . . ?
N29 C30 H30D 108.9 . . ?
N29 C30 C31 113.3(2) . . ?
H30C C30 H30D 107.7 . . ?
C31 C30 H30C 108.9 . . ?
C31 C30 H30D 108.9 . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.2(3) . . ?
C26 C27 H27 120.4 . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(3) . . ?
N4 C5 H5A 109.2 . . ?
N4 C5 H5B 109.2 . . ?
N4 C5 C6 112.0(2) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
S8 C7 H7A 108.6 . . ?
S8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C6 C7 S8 114.9(2) . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C22 C25 H25 120.5 . . ?
C22 C25 C26 118.9(3) . . ?
C26 C25 H25 120.5 . . ?
N4 C3 C34 117.9(2) . . ?
N4 C3 C2 122.6(3) . . ?
C2 C3 C34 119.4(3) . . ?
C27 C26 C25 122.3(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C33 C35 H35 120.3 . . ?
C1 C35 C33 119.3(3) . . ?
C1 C35 H35 120.3 . . ?
C16 C15 H15 120.6 . . ?
C16 C15 C14 118.8(3) . . ?
C14 C15 H15 120.6 . . ?
C15 C14 H14 118.7 . . ?
C13 C14 C15 122.6(3) . . ?
C13 C14 H14 118.7 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C30 C31 H31C 109.5 . . ?
C30 C31 H31D 109.5 . . ?
H31C C31 H31D 108.1 . . ?
C32 C31 C30 110.8(3) . . ?
C32 C31 H31C 109.5 . . ?
C32 C31 H31D 109.5 . . ?
O17 C18 H18D 109.5 . . ?
O17 C18 H18E 109.5 . . ?
O17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C2 C1 C35 122.9(3) . . ?
C2 C1 H1 118.6 . . ?
C35 C1 H1 118.6 . . ?
O23 C24 H24D 109.5 . . ?
O23 C24 H24E 109.5 . . ?
O23 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
HW5A OW5 HW5B 109.5 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 C5 112.5(3) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
O10B S8B C7B 111.0(4) . . ?
O10B S8B O11B 114.4(4) . . ?
O10B S8B O9B 114.8(3) . . ?
O11B S8B C7B 103.2(2) . . ?
O9B S8B C7B 107.01(19) . . ?
O9B S8B O11B 105.6(3) . . ?
O11C S8B C7B 119.0(7) . . ?
O11C S8B O9C 116.7(8) . . ?
O11C S8B O10C 117.8(10) . . ?
O9C S8B C7B 100.7(3) . . ?
O10C S8B C7B 98.6(7) . . ?
O10C S8B O9C 100.7(6) . . ?
C16B O17B C18B 118.1(3) . . ?
C22B O23B C24B 118.3(3) . . ?
C3B N4B C12B 120.9(2) . . ?
C3B N4B C5B 119.3(2) . . ?
C12B N4B C5B 119.5(3) . . ?
C33B N29B C28B 120.7(3) . . ?
C33B N29B C30B 118.6(2) . . ?
C28B N29B C30B 120.2(3) . . ?
C20B C19B C16B 123.7(3) . . ?
C12B C19B C20B 119.1(2) . . ?
C12B C19B C16B 117.1(3) . . ?
C33B C34B C3B 119.4(2) . . ?
C20B C34B C33B 120.3(3) . . ?
C20B C34B C3B 120.3(3) . . ?
N29B C33B C34B 118.2(2) . . ?
N29B C33B C35B 122.4(3) . . ?
C35B C33B C34B 119.3(3) . . ?
N4B C3B C34B 118.6(2) . . ?
N4B C3B C2B 121.8(3) . . ?
C2B C3B C34B 119.5(3) . . ?
O23B C22B C21B 114.6(3) . . ?
O23B C22B C25B 124.6(3) . . ?
C25B C22B C21B 120.7(3) . . ?
N29B C28B C21B 119.3(3) . . ?
N29B C28B C27B 120.8(3) . . ?
C27B C28B C21B 119.9(3) . . ?
C34B C20B C19B 116.9(3) . . ?
C34B C20B C21B 116.4(3) . . ?
C21B C20B C19B 126.7(2) . . ?
C2B C1B H1B 118.3 . . ?
C2B C1B C35B 123.3(3) . . ?
C35B C1B H1B 118.3 . . ?
N4B C12B C19B 119.4(3) . . ?
N4B C12B C13B 119.9(3) . . ?
C13B C12B C19B 120.7(3) . . ?
C28B C21B C22B 117.3(3) . . ?
C28B C21B C20B 118.9(2) . . ?
C20B C21B C22B 123.7(3) . . ?
C25B C26B H26B 118.9 . . ?
C27B C26B H26B 118.9 . . ?
C27B C26B C25B 122.1(3) . . ?
S8B C7B H7BA 108.4 . . ?
S8B C7B H7BB 108.4 . . ?
H7BA C7B H7BB 107.5 . . ?
C6B C7B S8B 115.4(2) . . ?
C6B C7B H7BA 108.4 . . ?
C6B C7B H7BB 108.4 . . ?
C3B C2B H2B 120.4 . . ?
C1B C2B C3B 119.1(3) . . ?
C1B C2B H2B 120.4 . . ?
C16B C15B H15B 120.4 . . ?
C16B C15B C14B 119.1(3) . . ?
C14B C15B H15B 120.4 . . ?
O17B C16B C19B 115.0(3) . . ?
O17B C16B C15B 124.0(3) . . ?
C15B C16B C19B 120.9(3) . . ?
C12B C13B H13B 120.6 . . ?
C14B C13B C12B 118.9(3) . . ?
C14B C13B H13B 120.6 . . ?
C7B C6B H6BA 108.7 . . ?
C7B C6B H6BB 108.7 . . ?
C7B C6B C5B 114.3(3) . . ?
H6BA C6B H6BB 107.6 . . ?
C5B C6B H6BA 108.7 . . ?
C5B C6B H6BB 108.7 . . ?
C22B C25B C26B 119.7(3) . . ?
C22B C25B H25B 120.1 . . ?
C26B C25B H25B 120.1 . . ?
O17B C18B H18A 109.5 . . ?
O17B C18B H18B 109.5 . . ?
O17B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C28B C27B H27B 120.6 . . ?
C26B C27B C28B 118.9(3) . . ?
C26B C27B H27B 120.6 . . ?
C33B C35B H35B 120.3 . . ?
C1B C35B C33B 119.4(3) . . ?
C1B C35B H35B 120.3 . . ?
H31A C31B H31B 107.8 . . ?
C30B C31B H31A 109.1 . . ?
C30B C31B H31B 109.1 . . ?
C32B C31B H31A 109.1 . . ?
C32B C31B H31B 109.1 . . ?
C32B C31B C30B 112.5(3) . . ?
C15B C14B H14B 118.8 . . ?
C13B C14B C15B 122.4(3) . . ?
C13B C14B H14B 118.8 . . ?
N4B C5B C6B 110.9(2) . . ?
N4B C5B H5BA 109.5 . . ?
N4B C5B H5BB 109.5 . . ?
C6B C5B H5BA 109.5 . . ?
C6B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 108.0 . . ?
N29B C30B C31B 112.6(3) . . ?
N29B C30B H30A 109.1 . . ?
N29B C30B H30B 109.1 . . ?
C31B C30B H30A 109.1 . . ?
C31B C30B H30B 109.1 . . ?
H30A C30B H30B 107.8 . . ?
O23B C24B H24A 109.5 . . ?
O23B C24B H24B 109.5 . . ?
O23B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C31B C32B H32A 109.5 . . ?
C31B C32B H32B 109.5 . . ?
C31B C32B H32C 109.5 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
HW2A OW2 HW2B 109.4 . . ?
HW1A OW1 HW1B 109.5 . . ?
HW4A OW4B HW4B 109.4 . . ?
HW3A OW3 HW3B 109.5 . . ?
HW4C OW4A HW4D 109.5 . . ?

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
OW5 HW5B OW4B 0.87 2.15 2.868(14) 140.1 . 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
S8 C7 C6 C5 -77.8(4) . . . . ?
O23 C22 C21 C20 -13.7(4) . . . . ?
O23 C22 C21 C28 164.3(2) . . . . ?
O23 C22 C25 C26 -171.2(3) . . . . ?
O17 C16 C19 C20 -8.2(4) . . . . ?
O17 C16 C19 C12 168.0(2) . . . . ?
O17 C16 C15 C14 -173.9(3) . . . . ?
N29 C33 C34 C20 4.7(4) . . . . ?
N29 C33 C34 C3 -177.6(2) . . . . ?
N29 C33 C35 C1 177.9(3) . . . . ?
N29 C28 C21 C20 10.6(4) . . . . ?
N29 C28 C21 C22 -167.4(2) . . . . ?
N29 C28 C27 C26 173.6(3) . . . . ?
N29 C30 C31 C32 -169.7(3) . . . . ?
C20 C34 C3 N4 0.8(4) . . . . ?
C20 C34 C3 C2 177.1(3) . . . . ?
C20 C19 C12 N4 5.8(4) . . . . ?
C20 C19 C12 C13 -173.9(3) . . . . ?
O9 S8 C7 C6 47.0(3) . . . . ?
C33 N29 C28 C21 12.3(4) . . . . ?
C33 N29 C28 C27 -167.1(3) . . . . ?
C33 N29 C30 C31 87.8(3) . . . . ?
C33 C34 C3 N4 -177.0(2) . . . . ?
C33 C34 C3 C2 -0.7(4) . . . . ?
C33 C35 C1 C2 -0.1(5) . . . . ?
C16 C19 C12 N4 -170.7(2) . . . . ?
C16 C19 C12 C13 9.6(4) . . . . ?
C16 C15 C14 C13 2.9(5) . . . . ?
C34 C20 C19 C16 153.8(2) . . . . ?
C34 C20 C19 C12 -22.5(3) . . . . ?
C34 C20 C21 C28 -24.8(3) . . . . ?
C34 C20 C21 C22 153.1(2) . . . . ?
C34 C33 C35 C1 0.8(4) . . . . ?
N4 C12 C13 C14 175.4(3) . . . . ?
N4 C5 C6 C7 -173.8(3) . . . . ?
C28 N29 C33 C34 -19.9(4) . . . . ?
C28 N29 C33 C35 162.9(3) . . . . ?
C28 N29 C30 C31 -86.5(3) . . . . ?
C28 C27 C26 C25 -1.9(5) . . . . ?
C22 C25 C26 C27 3.1(5) . . . . ?
C19 C20 C34 C33 -163.0(2) . . . . ?
C19 C20 C34 C3 19.3(4) . . . . ?
C19 C20 C21 C28 155.5(2) . . . . ?
C19 C20 C21 C22 -26.6(4) . . . . ?
C19 C16 C15 C14 2.2(4) . . . . ?
C19 C12 C13 C14 -4.9(4) . . . . ?
C12 N4 C5 C6 -86.3(3) . . . . ?
C12 N4 C3 C34 -18.6(4) . . . . ?
C12 N4 C3 C2 165.3(3) . . . . ?
C21 C20 C34 C33 17.3(4) . . . . ?
C21 C20 C34 C3 -160.4(2) . . . . ?
C21 C20 C19 C16 -26.5(4) . . . . ?
C21 C20 C19 C12 157.2(2) . . . . ?
C21 C28 C27 C26 -5.8(4) . . . . ?
C21 C22 C25 C26 3.5(4) . . . . ?
C30 N29 C33 C34 165.8(2) . . . . ?
C30 N29 C33 C35 -11.3(4) . . . . ?
C30 N29 C28 C21 -173.6(2) . . . . ?
C30 N29 C28 C27 7.0(4) . . . . ?
C27 C28 C21 C20 -170.0(2) . . . . ?
C27 C28 C21 C22 12.0(4) . . . . ?
C5 N4 C12 C19 -170.5(2) . . . . ?
C5 N4 C12 C13 9.2(4) . . . . ?
C5 N4 C3 C34 167.2(2) . . . . ?
C5 N4 C3 C2 -8.9(4) . . . . ?
C25 C22 C21 C20 171.2(3) . . . . ?
C25 C22 C21 C28 -10.9(4) . . . . ?
C3 N4 C12 C19 15.3(4) . . . . ?
C3 N4 C12 C13 -165.0(3) . . . . ?
C3 N4 C5 C6 88.0(3) . . . . ?
C3 C2 C1 C35 -1.0(5) . . . . ?
C35 C33 C34 C20 -178.1(3) . . . . ?
C35 C33 C34 C3 -0.4(4) . . . . ?
C15 C16 C19 C20 175.4(3) . . . . ?
C15 C16 C19 C12 -8.4(4) . . . . ?
C15 C14 C13 C12 -1.6(5) . . . . ?
O11 S8 C7 C6 168.9(3) . . . . ?
C18 O17 C16 C19 -175.7(2) . . . . ?
C18 O17 C16 C15 0.6(4) . . . . ?
C1 C2 C3 C34 1.4(4) . . . . ?
C1 C2 C3 N4 177.5(3) . . . . ?
C24 O23 C22 C21 166.3(2) . . . . ?
C24 O23 C22 C25 -18.7(4) . . . . ?
O10 S8 C7 C6 -72.1(3) . . . . ?
S8B C7B C6B C5B -72.4(3) . . . . ?
O23B C22B C21B C28B 163.2(2) . . . . ?
O23B C22B C21B C20B -13.5(4) . . . . ?
O23B C22B C25B C26B -171.2(3) . . . . ?
N4B C3B C2B C1B 176.8(3) . . . . ?
N4B C12B C13B C14B 177.0(3) . . . . ?
N29B C33B C35B C1B 177.7(3) . . . . ?
N29B C28B C21B C22B -166.6(3) . . . . ?
N29B C28B C21B C20B 10.2(4) . . . . ?
N29B C28B C27B C26B 173.3(3) . . . . ?
C19B C20B C21B C22B -26.8(4) . . . . ?
C19B C20B C21B C28B 156.6(3) . . . . ?
C19B C12B C13B C14B -3.5(4) . . . . ?
C34B C33B C35B C1B 0.5(4) . . . . ?
C34B C3B C2B C1B 0.9(4) . . . . ?
C34B C20B C21B C22B 152.1(3) . . . . ?
C34B C20B C21B C28B -24.5(4) . . . . ?
C33B N29B C28B C21B 12.9(4) . . . . ?
C33B N29B C28B C27B -167.1(3) . . . . ?
C33B N29B C30B C31B 87.0(3) . . . . ?
C33B C34B C3B N4B -177.1(2) . . . . ?
C33B C34B C3B C2B -1.0(4) . . . . ?
C33B C34B C20B C19B -164.1(3) . . . . ?
C33B C34B C20B C21B 16.8(4) . . . . ?
C3B N4B C12B C19B 12.5(4) . . . . ?
C3B N4B C12B C13B -168.0(3) . . . . ?
C3B N4B C5B C6B 88.3(3) . . . . ?
C3B C34B C33B N29B -177.0(2) . . . . ?
C3B C34B C33B C35B 0.3(4) . . . . ?
C3B C34B C20B C19B 18.1(4) . . . . ?
C3B C34B C20B C21B -161.0(2) . . . . ?
C28B N29B C33B C34B -20.6(4) . . . . ?
C28B N29B C33B C35B 162.2(3) . . . . ?
C28B N29B C30B C31B -85.0(3) . . . . ?
C20B C19B C12B N4B 7.2(4) . . . . ?
C20B C19B C12B C13B -172.3(3) . . . . ?
C20B C19B C16B O17B -11.3(4) . . . . ?
C20B C19B C16B C15B 172.4(3) . . . . ?
C20B C34B C33B N29B 5.2(4) . . . . ?
C20B C34B C33B C35B -177.5(3) . . . . ?
C20B C34B C3B N4B 0.8(4) . . . . ?
C20B C34B C3B C2B 176.8(3) . . . . ?
C12B N4B C3B C34B -16.5(4) . . . . ?
C12B N4B C3B C2B 167.5(3) . . . . ?
C12B N4B C5B C6B -84.7(3) . . . . ?
C12B C19B C20B C34B -21.9(4) . . . . ?
C12B C19B C20B C21B 157.0(3) . . . . ?
C12B C19B C16B O17B 166.2(2) . . . . ?
C12B C19B C16B C15B -10.2(4) . . . . ?
C12B C13B C14B C15B -3.6(5) . . . . ?
C21B C22B C25B C26B 3.2(5) . . . . ?
C21B C28B C27B C26B -6.6(4) . . . . ?
C7B C6B C5B N4B -177.2(3) . . . . ?
C2B C1B C35B C33B -0.7(5) . . . . ?
C16B C19B C20B C34B 155.5(3) . . . . ?
C16B C19B C20B C21B -25.6(4) . . . . ?
C16B C19B C12B N4B -170.4(2) . . . . ?
C16B C19B C12B C13B 10.1(4) . . . . ?
C16B C15B C14B C13B 3.6(5) . . . . ?
C25B C22B C21B C28B -11.8(4) . . . . ?
C25B C22B C21B C20B 171.6(3) . . . . ?
C25B C26B C27B C28B -2.4(5) . . . . ?
C18B O17B C16B C19B 179.3(3) . . . . ?
C18B O17B C16B C15B -4.4(4) . . . . ?
O10B S8B C7B C6B 59.2(4) . . . . ?
C27B C28B C21B C22B 13.4(4) . . . . ?
C27B C28B C21B C20B -169.8(3) . . . . ?
C27B C26B C25B C22B 4.1(5) . . . . ?
C35B C1B C2B C3B 0.0(5) . . . . ?
C14B C15B C16B O17B -172.5(3) . . . . ?
C14B C15B C16B C19B 3.6(5) . . . . ?
C5B N4B C3B C34B 170.6(2) . . . . ?
C5B N4B C3B C2B -5.4(4) . . . . ?
C5B N4B C12B C19B -174.6(2) . . . . ?
C5B N4B C12B C13B 4.9(4) . . . . ?
C30B N29B C33B C34B 167.5(2) . . . . ?
C30B N29B C33B C35B -9.7(4) . . . . ?
C30B N29B C28B C21B -175.3(2) . . . . ?
C30B N29B C28B C27B 4.7(4) . . . . ?
O11B S8B C7B C6B -177.8(3) . . . . ?
O9B S8B C7B C6B -66.7(4) . . . . ?
C24B O23B C22B C21B 176.2(3) . . . . ?
C24B O23B C22B C25B -9.1(4) . . . . ?
C32B C31B C30B N29B -166.0(3) . . . . ?
O11C S8B C7B C6B -155.5(10) . . . . ?
O9C S8B C7B C6B -26.6(5) . . . . ?
O10C S8B C7B C6B 76.0(6) . . . . ?

_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 1.433
_oxdiff_exptl_absorpt_empirical_full_min 0.747
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8191 29347 7528 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.1809 29294 7528 nmt 0.0721 -0.9273 -0.0152 -1.0719 -0.0713 0.0147 -0.0021
0.0015 -1.0002

_twin_special_details            
;
Component 2 rotated by -179.9942° 
 around [0.71 -0.71 -0.00] (reciprocal) or [0.76 -0.65 -0.01] (direct)
;
