# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_a170426b
_database_code_depnum_ccdc_archive 'CCDC 1817563'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 F N O8 S'
_chemical_formula_sum            'C28 H26 F N O8 S'
_chemical_formula_weight         555.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.2423(2)
_cell_length_b                   18.2962(6)
_cell_length_c                   34.5544(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5210.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3505
_cell_measurement_temperature    117.5(3)
_cell_measurement_theta_max      74.0160
_cell_measurement_theta_min      4.9930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            11691
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         4.834
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.5(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    153.00 178.00   1.00   10.26    --  107.08 125.00 -30.00   25
  2  ω     99.00 128.00   1.00   10.26    --  107.08 125.00 -30.00   29
  3  ω     98.00 173.00   1.00   10.26    --  107.08 125.00 -90.00   75
  4  ω     35.00 136.00   1.00   10.26    --  107.08 -61.00-180.00  101
  5  ω     84.00 109.00   1.00   10.26    --  107.08 -95.00   0.00   25
  6  ω     25.00  52.00   1.00   10.26    --  107.08 -95.00   0.00   27
  7  ω     22.00  50.00   1.00    2.57    --   41.49 -99.00-180.00   28
  8  ω    -76.00  37.00   1.00    2.57    --  -41.49  19.00-120.00  113
;
_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      -0.0172828000
_diffrn_orient_matrix_UB_12      0.0617239000
_diffrn_orient_matrix_UB_13      -0.0300716000
_diffrn_orient_matrix_UB_21      0.0859723000
_diffrn_orient_matrix_UB_22      0.0530880000
_diffrn_orient_matrix_UB_23      0.0278026000
_diffrn_orient_matrix_UB_31      0.1650142000
_diffrn_orient_matrix_UB_32      -0.0214040000
_diffrn_orient_matrix_UB_33      -0.0176721000
_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                3418
_reflns_number_total             4632
_reflns_odcompleteness_completeness 99.87
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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         0.428
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.010
_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)+(0.0833P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C16(H16), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C14(H14), C2(H2), C23(H23), C27(H27), C6(H6), C11(H11),
 C13(H13), C24(H24), C12(H12), C26(H26)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C)
;
_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
S1 S 0.78028(7) 0.74392(4) 0.44512(2) 0.0174(2) Uani 1 1 d . . . . .
F1 F 0.4246(2) 0.96770(12) 0.21215(6) 0.0331(5) Uani 1 1 d . . . . .
O8 O 0.6921(2) 0.73448(12) 0.27188(7) 0.0204(5) Uani 1 1 d . . . . .
O5 O 0.8167(2) 0.86199(12) 0.36482(7) 0.0227(5) Uani 1 1 d . . . . .
O1 O 0.4035(2) 0.84217(12) 0.37839(7) 0.0206(5) Uani 1 1 d . . . . .
O7 O 0.8354(2) 0.64941(12) 0.30411(7) 0.0232(5) Uani 1 1 d . . . . .
O4 O 0.9389(2) 0.74787(13) 0.42770(7) 0.0232(5) Uani 1 1 d . . . . .
O3 O 0.7287(2) 0.79914(12) 0.47165(7) 0.0252(5) Uani 1 1 d . . . . .
O2 O 0.5017(3) 0.95384(12) 0.39448(8) 0.0286(5) Uani 1 1 d . . . . .
O6 O 1.0014(2) 0.79055(14) 0.33563(8) 0.0296(6) Uani 1 1 d . . . . .
N1 N 0.6507(3) 0.74476(14) 0.40926(8) 0.0161(5) Uani 1 1 d . . . . .
C20 C 0.7579(3) 0.70531(16) 0.30355(9) 0.0152(6) Uani 1 1 d . . . . .
C15 C 0.5265(3) 0.66014(15) 0.36795(9) 0.0148(6) Uani 1 1 d . . . . .
C17 C 0.7204(3) 0.75151(15) 0.33905(9) 0.0140(6) Uani 1 1 d . . . . .
H17 H 0.6238 0.7811 0.3338 0.017 Uiso 1 1 calc R . . . .
C10 C 0.4080(3) 0.68789(15) 0.39227(9) 0.0165(6) Uani 1 1 d . . . . .
C16 C 0.6852(3) 0.70122(16) 0.37426(9) 0.0145(6) Uani 1 1 d . . . . .
H16 H 0.7752 0.6672 0.3787 0.017 Uiso 1 1 calc R . . . .
C4 C 0.4476(3) 0.92395(15) 0.32812(10) 0.0174(6) Uani 1 1 d . . . . .
C7 C 0.4554(3) 0.91024(16) 0.37067(10) 0.0179(6) Uani 1 1 d . . . . .
C18 C 0.8642(3) 0.80259(16) 0.34614(9) 0.0174(6) Uani 1 1 d . . . . .
C3 C 0.5348(3) 0.98255(17) 0.31264(10) 0.0205(6) Uani 1 1 d . . . . .
H3 H 0.5985 1.0115 0.3287 0.025 Uiso 1 1 calc R . . . .
C1 C 0.4326(3) 0.95357(17) 0.25075(10) 0.0215(6) Uani 1 1 d . . . . .
C5 C 0.3523(3) 0.88116(16) 0.30423(10) 0.0202(6) Uani 1 1 d . . . . .
H5 H 0.2932 0.8426 0.3147 0.024 Uiso 1 1 calc R . . . .
C9 C 0.4748(3) 0.74266(16) 0.42033(9) 0.0157(6) Uani 1 1 d . . . . .
H9 H 0.4641 0.7237 0.4467 0.019 Uiso 1 1 calc R . . . .
C14 C 0.4920(3) 0.60616(16) 0.34125(10) 0.0200(6) Uani 1 1 d . . . . .
H14 H 0.5724 0.5875 0.3252 0.024 Uiso 1 1 calc R . . . .
C2 C 0.5265(3) 0.99745(17) 0.27350(10) 0.0234(7) Uani 1 1 d . . . . .
H2 H 0.5835 1.0365 0.2629 0.028 Uiso 1 1 calc R . . . .
C23 C 0.6568(3) 0.65339(18) 0.50026(10) 0.0216(6) Uani 1 1 d . . . . .
H23 H 0.5990 0.6940 0.5087 0.026 Uiso 1 1 calc R . . . .
C8 C 0.3991(3) 0.81808(17) 0.41806(9) 0.0206(6) Uani 1 1 d . . . . .
H8A H 0.2878 0.8163 0.4271 0.025 Uiso 1 1 calc R . . . .
H8B H 0.4589 0.8519 0.4343 0.025 Uiso 1 1 calc R . . . .
C27 C 0.8434(3) 0.59726(18) 0.45526(10) 0.0226(6) Uani 1 1 d . . . . .
H27 H 0.9106 0.6005 0.4337 0.027 Uiso 1 1 calc R . . . .
C6 C 0.3440(3) 0.89526(18) 0.26479(10) 0.0227(7) Uani 1 1 d . . . . .
H6 H 0.2811 0.8665 0.2484 0.027 Uiso 1 1 calc R . . . .
C11 C 0.2481(3) 0.66315(18) 0.38955(10) 0.0227(7) Uani 1 1 d . . . . .
H11 H 0.1679 0.6819 0.4057 0.027 Uiso 1 1 calc R . . . .
C22 C 0.7605(3) 0.65914(18) 0.46882(9) 0.0201(6) Uani 1 1 d . . . . .
C13 C 0.3320(3) 0.58035(17) 0.33914(10) 0.0225(7) Uani 1 1 d . . . . .
H13 H 0.3065 0.5429 0.3220 0.027 Uiso 1 1 calc R . . . .
C25 C 0.7249(3) 0.52544(18) 0.50715(10) 0.0244(7) Uani 1 1 d . . . . .
C24 C 0.6396(3) 0.58739(19) 0.51895(10) 0.0228(6) Uani 1 1 d . . . . .
H24 H 0.5694 0.5840 0.5399 0.027 Uiso 1 1 calc R . . . .
C21 C 0.7234(4) 0.69474(19) 0.23610(10) 0.0257(7) Uani 1 1 d . . . . .
H21A H 0.6642 0.7171 0.2153 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.6892 0.6449 0.2390 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.8373 0.6961 0.2304 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.2115(3) 0.60980(19) 0.36222(11) 0.0251(7) Uani 1 1 d . . . . .
H12 H 0.1051 0.5938 0.3595 0.030 Uiso 1 1 calc R . . . .
C26 C 0.8243(4) 0.53142(19) 0.47429(11) 0.0280(7) Uani 1 1 d . . . . .
H26 H 0.8783 0.4903 0.4652 0.034 Uiso 1 1 calc R . . . .
C19 C 0.9444(4) 0.91136(19) 0.37629(11) 0.0311(8) Uani 1 1 d . . . . .
H19A H 0.9961 0.9309 0.3537 0.047 Uiso 1 1 calc GR . . . .
H19B H 1.0229 0.8854 0.3916 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.8993 0.9506 0.3913 0.047 Uiso 1 1 calc GR . . . .
C28 C 0.7161(4) 0.4557(2) 0.52980(12) 0.0316(8) Uani 1 1 d . . . . .
H28A H 0.7949 0.4568 0.5502 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.7382 0.4151 0.5130 0.047 Uiso 1 1 calc GR . . . .
H28C H 0.6095 0.4505 0.5407 0.047 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O4 1.441(2) . ?
S1 O3 1.429(2) . ?
S1 N1 1.636(3) . ?
S1 C22 1.762(3) . ?
F1 C1 1.360(4) . ?
O8 C20 1.333(4) . ?
O8 C21 1.457(4) . ?
O5 C18 1.323(4) . ?
O5 C19 1.443(4) . ?
O1 C7 1.344(4) . ?
O1 C8 1.440(4) . ?
O7 C20 1.206(4) . ?
O2 C7 1.208(4) . ?
O6 C18 1.208(4) . ?
N1 C16 1.476(4) . ?
N1 C9 1.500(3) . ?
C20 C17 1.521(4) . ?
C15 C10 1.385(4) . ?
C15 C16 1.525(3) . ?
C15 C14 1.381(4) . ?
C17 H17 0.9800 . ?
C17 C16 1.553(4) . ?
C17 C18 1.529(4) . ?
C10 C9 1.499(4) . ?
C10 C11 1.396(4) . ?
C16 H16 0.9800 . ?
C4 C7 1.493(5) . ?
C4 C3 1.397(4) . ?
C4 C5 1.383(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.382(5) . ?
C1 C2 1.364(5) . ?
C1 C6 1.381(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(5) . ?
C9 H9 0.9800 . ?
C9 C8 1.516(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.403(4) . ?
C2 H2 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.386(5) . ?
C23 C24 1.377(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C22 1.403(4) . ?
C27 C26 1.382(5) . ?
C6 H6 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.391(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.383(5) . ?
C25 C24 1.395(5) . ?
C25 C26 1.404(5) . ?
C25 C28 1.499(5) . ?
C24 H24 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
O4 S1 N1 106.00(13) . . ?
O4 S1 C22 108.81(14) . . ?
O3 S1 O4 120.18(14) . . ?
O3 S1 N1 106.55(13) . . ?
O3 S1 C22 107.26(15) . . ?
N1 S1 C22 107.44(13) . . ?
C20 O8 C21 115.2(2) . . ?
C18 O5 C19 115.6(3) . . ?
C7 O1 C8 118.7(3) . . ?
C16 N1 S1 119.31(17) . . ?
C16 N1 C9 112.4(2) . . ?
C9 N1 S1 116.0(2) . . ?
O8 C20 C17 110.9(2) . . ?
O7 C20 O8 124.6(3) . . ?
O7 C20 C17 124.5(3) . . ?
C10 C15 C16 109.7(3) . . ?
C14 C15 C10 121.5(2) . . ?
C14 C15 C16 128.6(3) . . ?
C20 C17 H17 108.8 . . ?
C20 C17 C16 109.9(2) . . ?
C20 C17 C18 108.1(2) . . ?
C16 C17 H17 108.8 . . ?
C18 C17 H17 108.8 . . ?
C18 C17 C16 112.4(2) . . ?
C15 C10 C9 112.2(2) . . ?
C15 C10 C11 120.4(3) . . ?
C11 C10 C9 127.4(3) . . ?
N1 C16 C15 102.6(2) . . ?
N1 C16 C17 111.0(2) . . ?
N1 C16 H16 111.0 . . ?
C15 C16 C17 109.9(2) . . ?
C15 C16 H16 111.0 . . ?
C17 C16 H16 111.0 . . ?
C3 C4 C7 118.9(3) . . ?
C5 C4 C7 121.2(3) . . ?
C5 C4 C3 119.9(3) . . ?
O1 C7 C4 109.7(3) . . ?
O2 C7 O1 125.3(3) . . ?
O2 C7 C4 125.0(3) . . ?
O5 C18 C17 110.5(2) . . ?
O6 C18 O5 125.0(3) . . ?
O6 C18 C17 124.5(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
F1 C1 C2 118.7(3) . . ?
F1 C1 C6 117.7(3) . . ?
C2 C1 C6 123.5(3) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
N1 C9 H9 109.5 . . ?
N1 C9 C8 111.2(2) . . ?
C10 C9 N1 102.0(2) . . ?
C10 C9 H9 109.5 . . ?
C10 C9 C8 115.1(2) . . ?
C8 C9 H9 109.5 . . ?
C15 C14 H14 121.0 . . ?
C15 C14 C13 117.9(3) . . ?
C13 C14 H14 121.0 . . ?
C3 C2 H2 120.8 . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2 120.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
O1 C8 C9 108.5(2) . . ?
O1 C8 H8A 110.0 . . ?
O1 C8 H8B 110.0 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C22 119.3(3) . . ?
C1 C6 C5 117.5(3) . . ?
C1 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 H11 120.7 . . ?
C23 C22 S1 119.2(3) . . ?
C23 C22 C27 120.1(3) . . ?
C27 C22 S1 120.7(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.5 . . ?
C24 C25 C26 117.8(3) . . ?
C24 C25 C28 121.0(3) . . ?
C26 C25 C28 121.1(3) . . ?
C23 C24 C25 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C16 C15 130.9(2) . . . . ?
S1 N1 C16 C17 -111.8(2) . . . . ?
S1 N1 C9 C10 -136.0(2) . . . . ?
S1 N1 C9 C8 100.9(3) . . . . ?
F1 C1 C2 C3 -179.7(3) . . . . ?
F1 C1 C6 C5 -179.8(3) . . . . ?
O8 C20 C17 C16 141.1(2) . . . . ?
O8 C20 C17 C18 -95.9(3) . . . . ?
O7 C20 C17 C16 -38.2(3) . . . . ?
O7 C20 C17 C18 84.8(3) . . . . ?
O4 S1 N1 C16 41.8(2) . . . . ?
O4 S1 N1 C9 -178.7(2) . . . . ?
O4 S1 C22 C23 152.5(2) . . . . ?
O4 S1 C22 C27 -29.9(3) . . . . ?
O3 S1 N1 C16 170.9(2) . . . . ?
O3 S1 N1 C9 -49.6(2) . . . . ?
O3 S1 C22 C23 21.1(3) . . . . ?
O3 S1 C22 C27 -161.4(2) . . . . ?
N1 S1 C22 C23 -93.1(3) . . . . ?
N1 S1 C22 C27 84.4(3) . . . . ?
N1 C9 C8 O1 63.9(3) . . . . ?
C20 C17 C16 N1 179.2(2) . . . . ?
C20 C17 C16 C15 -68.1(3) . . . . ?
C20 C17 C18 O5 154.1(2) . . . . ?
C20 C17 C18 O6 -25.0(4) . . . . ?
C15 C10 C9 N1 0.6(3) . . . . ?
C15 C10 C9 C8 121.0(3) . . . . ?
C15 C10 C11 C12 0.6(5) . . . . ?
C15 C14 C13 C12 2.1(5) . . . . ?
C10 C15 C16 N1 10.0(3) . . . . ?
C10 C15 C16 C17 -108.1(3) . . . . ?
C10 C15 C14 C13 0.5(5) . . . . ?
C10 C9 C8 O1 -51.4(3) . . . . ?
C10 C11 C12 C13 2.0(5) . . . . ?
C16 N1 C9 C10 6.2(3) . . . . ?
C16 N1 C9 C8 -116.9(3) . . . . ?
C16 C15 C10 C9 -6.8(3) . . . . ?
C16 C15 C10 C11 174.6(3) . . . . ?
C16 C15 C14 C13 -175.3(3) . . . . ?
C16 C17 C18 O5 -84.4(3) . . . . ?
C16 C17 C18 O6 96.5(4) . . . . ?
C4 C3 C2 C1 -0.4(4) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C7 O1 C8 C9 -133.3(2) . . . . ?
C7 C4 C3 C2 -178.4(2) . . . . ?
C7 C4 C5 C6 178.9(3) . . . . ?
C18 C17 C16 N1 58.7(3) . . . . ?
C18 C17 C16 C15 171.5(2) . . . . ?
C3 C4 C7 O1 -163.0(2) . . . . ?
C3 C4 C7 O2 16.9(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C5 C4 C7 O1 18.9(3) . . . . ?
C5 C4 C7 O2 -161.2(3) . . . . ?
C5 C4 C3 C2 -0.3(4) . . . . ?
C9 N1 C16 C15 -9.9(3) . . . . ?
C9 N1 C16 C17 107.4(2) . . . . ?
C9 C10 C11 C12 -177.7(3) . . . . ?
C14 C15 C10 C9 176.7(3) . . . . ?
C14 C15 C10 C11 -1.9(5) . . . . ?
C14 C15 C16 N1 -173.8(3) . . . . ?
C14 C15 C16 C17 68.1(4) . . . . ?
C14 C13 C12 C11 -3.4(5) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
C8 O1 C7 O2 1.0(4) . . . . ?
C8 O1 C7 C4 -179.1(2) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C11 C10 C9 N1 179.0(3) . . . . ?
C11 C10 C9 C8 -60.6(4) . . . . ?
C22 S1 N1 C16 -74.4(2) . . . . ?
C22 S1 N1 C9 65.0(2) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C22 C27 C26 C25 -0.7(5) . . . . ?
C24 C23 C22 S1 179.7(2) . . . . ?
C24 C23 C22 C27 2.2(4) . . . . ?
C24 C25 C26 C27 3.0(5) . . . . ?
C21 O8 C20 O7 -1.6(4) . . . . ?
C21 O8 C20 C17 179.1(2) . . . . ?
C26 C27 C22 S1 -179.5(2) . . . . ?
C26 C27 C22 C23 -2.0(4) . . . . ?
C26 C25 C24 C23 -2.8(4) . . . . ?
C19 O5 C18 O6 -6.3(5) . . . . ?
C19 O5 C18 C17 174.6(3) . . . . ?
C28 C25 C24 C23 174.7(3) . . . . ?
C28 C25 C26 C27 -174.5(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2017-04-26
_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 5.945
_oxdiff_exptl_absorpt_empirical_full_min 0.284

####################################################################### 
# 
# 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_a170908b_sq
_database_code_depnum_ccdc_archive 'CCDC 1817565'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_audit_creation_date             2017-09-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C28.75 H27.5 N2 O10 S)'
_chemical_formula_sum            'C28.80 H27.60 N2 O10 S'
_chemical_formula_weight         593.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.4204(15)
_cell_length_b                   21.5628(12)
_cell_length_c                   14.5587(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.091(6)
_cell_angle_gamma                90
_cell_volume                     6673.0(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7115
_cell_measurement_temperature    135.00(10)
_cell_measurement_theta_max      28.9210
_cell_measurement_theta_min      3.8350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2483
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35717
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.422
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      135.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  40.00   1.00   67.76    --   11.08 -77.00-120.00   25
  2  ω    -13.00  40.00   1.00   67.76    --   11.08  38.00-150.00   53
  3  ω    -16.00  72.00   1.00   67.76    --   11.08  77.00 -60.00   88
  4  ω    -65.00   8.00   1.00   67.76    --   11.08 -77.00-120.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0082407000
_diffrn_orient_matrix_UB_12      0.0205218000
_diffrn_orient_matrix_UB_13      -0.0260006000
_diffrn_orient_matrix_UB_21      -0.0009902000
_diffrn_orient_matrix_UB_22      0.0253635000
_diffrn_orient_matrix_UB_23      0.0209517000
_diffrn_orient_matrix_UB_31      0.0483964000
_diffrn_orient_matrix_UB_32      0.0040124000
_diffrn_orient_matrix_UB_33      0.0001845000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6075
_reflns_number_total             11718
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_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         1.097
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         11718
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0971
_refine_ls_restrained_S_all      1.101
_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)+(0.1399P)²+13.3247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2658
_refine_ls_wR_factor_ref         0.3200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(O23) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C13) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C36) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: H8(0.25) C13(0.75) H13A(0.75) H13B(0.75) H13C(0.75) H19A(0.15)
 C42(0.85) H42A(0.85) H42B(0.85) H42C(0.85)
4.a Ternary CH refined with riding coordinates:
 C8(H8A), C9(H9), C21(H21), C37(H37), C38(H38), C50(H50)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C49(H49A,H49B), C51(H51A,H51B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C16(H16), C17(H17), C18(H18), C19(H19),
 C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35),
  C44(H44), C45(H45), C46(H46), C47(H47), C54(H54), C55(H55), C57(H57), C58(H58)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C36(H36A,H36B,
 H36C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C)
4.e Idealised tetrahedral OH refined as rotating group:
 O8(H8), O19(H19A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.44470(7) 0.30810(6) 0.18556(8) 0.0459(4) Uani 1 1 d . . . . .
O5 O 0.47487(19) 0.34545(16) 0.1223(2) 0.0564(10) Uani 1 1 d . . . . .
O6 O 0.40603(19) 0.25712(17) 0.1510(2) 0.0627(11) Uani 1 1 d . . . . .
O7 O 0.6734(2) 0.3784(3) 0.2841(4) 0.0900(15) Uani 1 1 d . U . . .
O8 O 0.7058(2) 0.3090(3) 0.3956(4) 0.0930(16) Uani 1 1 d . U . . .
H8 H 0.7278 0.3361 0.4225 0.140 Uiso 0.25 1 calc GR . P A 2
O9 O 0.61055(19) 0.28124(17) 0.1282(2) 0.0560(10) Uani 1 1 d . . . . .
O10 O 0.66625(18) 0.20829(17) 0.2111(2) 0.0557(10) Uani 1 1 d . . . . .
O11 O 0.46089(17) 0.12824(14) 0.3563(2) 0.0475(9) Uani 1 1 d . . . . .
O12 O 0.4912(2) 0.04687(16) 0.2773(2) 0.0597(11) Uani 1 1 d . . . . .
O13 O 0.3333(2) -0.0618(2) 0.6584(3) 0.0891(14) Uani 1 1 d . U . . .
O14 O 0.3666(2) -0.1400(2) 0.5949(3) 0.0675(11) Uani 1 1 d . U . . .
C8 C 0.5554(2) 0.3189(2) 0.2916(3) 0.0384(11) Uani 1 1 d . . . . .
H8A H 0.5564 0.3522 0.2461 0.046 Uiso 1 1 calc R . . . .
N2 N 0.3607(2) -0.0848(2) 0.6000(3) 0.0460(10) Uani 1 1 d . . . . .
C1 C 0.3998(3) 0.3577(3) 0.2476(5) 0.0698(9) Uani 1 1 d . U . . .
C2 C 0.4192(3) 0.4177(3) 0.2658(5) 0.0693(8) Uani 1 1 d . U . . .
H2 H 0.4567 0.4316 0.2470 0.083 Uiso 1 1 calc R . . . .
C3 C 0.3833(3) 0.4569(3) 0.3117(5) 0.0708(9) Uani 1 1 d . U . . .
H3 H 0.3963 0.4976 0.3234 0.085 Uiso 1 1 calc R . . . .
C4 C 0.3277(3) 0.4363(3) 0.3407(5) 0.0726(9) Uani 1 1 d . U . . .
C5 C 0.3107(3) 0.3742(3) 0.3239(5) 0.0733(9) Uani 1 1 d . U . . .
H5 H 0.2741 0.3594 0.3446 0.088 Uiso 1 1 calc R . . . .
C6 C 0.3457(3) 0.3348(3) 0.2786(5) 0.0720(9) Uani 1 1 d . U . . .
H6 H 0.3337 0.2937 0.2685 0.086 Uiso 1 1 calc R . . . .
C7 C 0.2856(4) 0.4810(5) 0.3844(7) 0.117(3) Uani 1 1 d . U . . .
H7A H 0.3110 0.5087 0.4249 0.176 Uiso 1 1 calc GR . . . .
H7B H 0.2579 0.4582 0.4191 0.176 Uiso 1 1 calc GR . . . .
H7C H 0.2611 0.5045 0.3368 0.176 Uiso 1 1 calc GR . . . .
N1 N 0.50133(18) 0.27764(16) 0.2594(2) 0.0354(9) Uani 1 1 d . . . . .
C9 C 0.6173(2) 0.2817(2) 0.2944(3) 0.0458(13) Uani 1 1 d . . . . .
H9 H 0.6192 0.2483 0.3402 0.055 Uiso 1 1 calc R . . . .
C10 C 0.6292(2) 0.2575(2) 0.2005(3) 0.0415(12) Uani 1 1 d . . . . .
C11 C 0.6871(3) 0.1823(3) 0.1289(4) 0.0694(18) Uani 1 1 d . . . . .
H11A H 0.6525 0.1618 0.0931 0.104 Uiso 1 1 calc GR . . . .
H11B H 0.7202 0.1530 0.1462 0.104 Uiso 1 1 calc GR . . . .
H11C H 0.7024 0.2149 0.0928 0.104 Uiso 1 1 calc GR . . . .
C12 C 0.6715(3) 0.3330(4) 0.3226(4) 0.0719(18) Uani 1 1 d . U . . .
C14 C 0.5468(2) 0.3483(2) 0.3835(3) 0.0344(10) Uani 1 1 d . . . . .
C15 C 0.5225(2) 0.3114(2) 0.4487(3) 0.0378(11) Uani 1 1 d . . . . .
C16 C 0.5112(3) 0.3382(2) 0.5330(3) 0.0490(13) Uani 1 1 d . . . . .
H16 H 0.4940 0.3144 0.5770 0.059 Uiso 1 1 calc R . . . .
C17 C 0.5256(3) 0.4000(2) 0.5508(3) 0.0509(14) Uani 1 1 d . . . . .
H17 H 0.5182 0.4175 0.6068 0.061 Uiso 1 1 calc R . . . .
C18 C 0.5506(2) 0.4358(2) 0.4866(3) 0.0463(13) Uani 1 1 d . . . . .
H18 H 0.5609 0.4770 0.4998 0.056 Uiso 1 1 calc R . . . .
C19 C 0.5605(2) 0.4106(2) 0.4019(3) 0.0437(12) Uani 1 1 d . . . . .
H19 H 0.5763 0.4352 0.3575 0.052 Uiso 1 1 calc R . . . .
C20 C 0.5108(2) 0.2443(2) 0.4270(3) 0.0371(11) Uani 1 1 d . . . . .
H20A H 0.4846 0.2270 0.4704 0.045 Uiso 1 1 calc R . . . .
H20B H 0.5506 0.2222 0.4347 0.045 Uiso 1 1 calc R . . . .
C21 C 0.4784(2) 0.2346(2) 0.3278(3) 0.0382(11) Uani 1 1 d . . . . .
H21 H 0.4332 0.2416 0.3278 0.046 Uiso 1 1 calc R . . . .
C22 C 0.4874(2) 0.1697(2) 0.2929(3) 0.0403(12) Uani 1 1 d . . . . .
H22A H 0.4659 0.1649 0.2307 0.048 Uiso 1 1 calc R . . . .
H22B H 0.5317 0.1610 0.2920 0.048 Uiso 1 1 calc R . . . .
C23 C 0.4659(2) 0.0676(2) 0.3391(3) 0.0415(12) Uani 1 1 d . . . . .
C24 C 0.4359(2) 0.0292(2) 0.4072(3) 0.0379(11) Uani 1 1 d . . . . .
C25 C 0.4088(3) 0.0552(2) 0.4799(3) 0.0526(14) Uani 1 1 d . . . . .
H25 H 0.4073 0.0981 0.4860 0.063 Uiso 1 1 calc R . . . .
C26 C 0.3842(3) 0.0183(2) 0.5426(4) 0.0566(15) Uani 1 1 d . . . . .
H26 H 0.3668 0.0357 0.5920 0.068 Uiso 1 1 calc R . . . .
C27 C 0.3855(2) -0.0449(2) 0.5316(3) 0.0400(11) Uani 1 1 d . . . . .
C28 C 0.4112(3) -0.0727(2) 0.4597(3) 0.0468(13) Uani 1 1 d . . . . .
H28 H 0.4119 -0.1156 0.4534 0.056 Uiso 1 1 calc R . . . .
C29 C 0.4359(2) -0.0345(2) 0.3976(3) 0.0473(13) Uani 1 1 d . . . . .
H29 H 0.4529 -0.0520 0.3479 0.057 Uiso 1 1 calc R . . . .
C13 C 0.7555(4) 0.3600(4) 0.4198(6) 0.075(3) Uani 0.75 1 d . U P B 1
H13A H 0.7479 0.3936 0.3767 0.112 Uiso 0.75 1 calc GR . P B 1
H13B H 0.7967 0.3433 0.4165 0.112 Uiso 0.75 1 calc GR . P B 1
H13C H 0.7528 0.3749 0.4814 0.112 Uiso 0.75 1 calc GR . P B 1
S2 S 0.94403(6) 0.80560(5) 0.18901(7) 0.0396(3) Uani 1 1 d . . . . .
O15 O 0.90455(18) 0.75485(16) 0.1568(2) 0.0538(10) Uani 1 1 d . . . . .
O16 O 0.97238(18) 0.84274(15) 0.1245(2) 0.0485(9) Uani 1 1 d . . . . .
O17 O 1.11078(19) 0.78009(15) 0.1283(2) 0.0506(10) Uani 1 1 d . . . . .
O18 O 1.16578(18) 0.70681(15) 0.2129(2) 0.0488(9) Uani 1 1 d . . . . .
O19 O 1.20740(19) 0.8105(2) 0.3959(3) 0.0655(12) Uani 1 1 d . . . . .
H19A H 1.2312 0.7840 0.3797 0.098 Uiso 0.15 1 calc GR . P C 2
O20 O 1.1738(2) 0.87757(18) 0.2839(3) 0.0662(12) Uani 1 1 d . . . . .
O21 O 0.96574(16) 0.62486(13) 0.35846(19) 0.0408(8) Uani 1 1 d . . . . .
O22 O 0.98775(19) 0.54465(15) 0.2721(2) 0.0574(11) Uani 1 1 d . . . . .
O23 O 0.8423(2) 0.4356(2) 0.6642(3) 0.0724(12) Uani 1 1 d . U . . .
O24 O 0.8618(2) 0.35681(16) 0.5881(3) 0.0683(12) Uani 1 1 d . . . . .
N3 N 1.00159(18) 0.77560(15) 0.2612(2) 0.0306(9) Uani 1 1 d . . . . .
N4 N 0.86204(19) 0.41200(19) 0.5986(3) 0.0408(10) Uani 1 1 d . . . . .
C30 C 0.8998(2) 0.8545(2) 0.2531(3) 0.0393(11) Uani 1 1 d . . . . .
C31 C 0.9184(2) 0.9161(2) 0.2678(3) 0.0402(11) Uani 1 1 d . . . . .
H31 H 0.9538 0.9311 0.2438 0.048 Uiso 1 1 calc R . . . .
C32 C 0.8843(3) 0.9542(3) 0.3176(4) 0.0639(16) Uani 1 1 d . U . . .
H32 H 0.8968 0.9953 0.3270 0.077 Uiso 1 1 calc R . . . .
C33 C 0.8321(4) 0.9336(4) 0.3541(6) 0.089(2) Uani 1 1 d . U . . .
C34 C 0.8149(4) 0.8711(4) 0.3408(6) 0.098(2) Uani 1 1 d . U . . .
H34 H 0.7807 0.8557 0.3670 0.117 Uiso 1 1 calc R . . . .
C35 C 0.8481(3) 0.8323(3) 0.2894(5) 0.0694(17) Uani 1 1 d . U . . .
H35 H 0.8356 0.7913 0.2794 0.083 Uiso 1 1 calc R . . . .
C36 C 0.7910(5) 0.9778(6) 0.4004(8) 0.153(4) Uani 1 1 d . U . . .
H36A H 0.8171 1.0059 0.4392 0.229 Uiso 1 1 calc GR . . . .
H36B H 0.7650 0.9547 0.4373 0.229 Uiso 1 1 calc GR . . . .
H36C H 0.7649 1.0008 0.3540 0.229 Uiso 1 1 calc GR . . . .
C37 C 1.0557(2) 0.81669(19) 0.2923(3) 0.0306(10) Uani 1 1 d . . . . .
H37 H 1.0561 0.8499 0.2464 0.037 Uiso 1 1 calc R . . . .
C38 C 1.1177(2) 0.78225(19) 0.2961(3) 0.0339(11) Uani 1 1 d . . . . .
H38 H 1.1199 0.7488 0.3419 0.041 Uiso 1 1 calc R . . . .
C39 C 1.1303(2) 0.75716(19) 0.2016(3) 0.0353(11) Uani 1 1 d . . . . .
C40 C 1.1862(3) 0.6814(3) 0.1297(4) 0.0566(14) Uani 1 1 d . U . . .
H40A H 1.1503 0.6672 0.0892 0.085 Uiso 1 1 calc GR . . . .
H40B H 1.2142 0.6472 0.1457 0.085 Uiso 1 1 calc GR . . . .
H40C H 1.2078 0.7128 0.0991 0.085 Uiso 1 1 calc GR . . . .
C41 C 1.1683(3) 0.8295(3) 0.3225(4) 0.0507(14) Uani 1 1 d . . . . .
C43 C 1.0463(2) 0.84675(19) 0.3839(3) 0.0313(10) Uani 1 1 d . . . . .
C44 C 1.0597(2) 0.9088(2) 0.4021(3) 0.0349(11) Uani 1 1 d . . . . .
H44 H 1.0758 0.9332 0.3580 0.042 Uiso 1 1 calc R . . . .
C45 C 1.0489(2) 0.9344(2) 0.4858(3) 0.0414(12) Uani 1 1 d . . . . .
H45 H 1.0588 0.9758 0.4984 0.050 Uiso 1 1 calc R . . . .
C46 C 1.0235(3) 0.8990(2) 0.5505(3) 0.0475(13) Uani 1 1 d . . . . .
H46 H 1.0148 0.9167 0.6057 0.057 Uiso 1 1 calc R . . . .
C47 C 1.0111(2) 0.8363(2) 0.5328(3) 0.0395(12) Uani 1 1 d . . . . .
H47 H 0.9947 0.8120 0.5770 0.047 Uiso 1 1 calc R . . . .
C48 C 1.0228(2) 0.80999(18) 0.4503(3) 0.0311(10) Uani 1 1 d . . . . .
C49 C 1.0123(2) 0.74215(19) 0.4282(3) 0.0313(10) Uani 1 1 d . . . . .
H49A H 0.9866 0.7244 0.4719 0.038 Uiso 1 1 calc R . . . .
H49B H 1.0525 0.7209 0.4360 0.038 Uiso 1 1 calc R . . . .
C50 C 0.9801(2) 0.73104(19) 0.3299(3) 0.0312(10) Uani 1 1 d . . . . .
H50 H 0.9348 0.7370 0.3303 0.037 Uiso 1 1 calc R . . . .
C51 C 0.9901(2) 0.66607(18) 0.2932(3) 0.0370(11) Uani 1 1 d . . . . .
H51A H 0.9675 0.6608 0.2317 0.044 Uiso 1 1 calc R . . . .
H51B H 1.0345 0.6583 0.2905 0.044 Uiso 1 1 calc R . . . .
C52 C 0.9656(2) 0.56483(18) 0.3384(3) 0.0330(10) Uani 1 1 d . . . . .
C53 C 0.9372(2) 0.5261(2) 0.4062(3) 0.0300(10) Uani 1 1 d . . . . .
C54 C 0.9154(3) 0.5516(2) 0.4834(3) 0.0458(13) Uani 1 1 d . . . . .
H54 H 0.9182 0.5941 0.4934 0.055 Uiso 1 1 calc R . . . .
C55 C 0.8896(3) 0.5143(2) 0.5454(3) 0.0476(14) Uani 1 1 d . . . . .
H55 H 0.8741 0.5313 0.5968 0.057 Uiso 1 1 calc R . . . .
C56 C 0.8872(2) 0.4517(2) 0.5302(3) 0.0338(10) Uani 1 1 d . . . . .
C57 C 0.9086(2) 0.4247(2) 0.4549(3) 0.0416(12) Uani 1 1 d . . . . .
H57 H 0.9065 0.3820 0.4459 0.050 Uiso 1 1 calc R . . . .
C58 C 0.9335(2) 0.4631(2) 0.3927(3) 0.0421(12) Uani 1 1 d . . . . .
H58 H 0.9481 0.4460 0.3407 0.050 Uiso 1 1 calc R . . . .
C42 C 1.2567(3) 0.8547(4) 0.4278(5) 0.069(2) Uani 0.85 1 d . U P D 1
H42A H 1.2732 0.8725 0.3754 0.103 Uiso 0.85 1 calc GR . P D 1
H42B H 1.2898 0.8337 0.4662 0.103 Uiso 0.85 1 calc GR . P D 1
H42C H 1.2396 0.8869 0.4628 0.103 Uiso 0.85 1 calc GR . P D 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
S1 O5 1.436(4) . ?
S1 O6 1.430(4) . ?
S1 C1 1.761(6) . ?
S1 N1 1.654(4) . ?
O7 C12 1.132(8) . ?
O8 C12 1.322(8) . ?
O8 C13 1.540(10) . ?
O9 C10 1.195(6) . ?
O10 C10 1.323(6) . ?
O10 C11 1.441(6) . ?
O11 C22 1.451(5) . ?
O11 C23 1.338(6) . ?
O12 C23 1.193(5) . ?
O13 N2 1.199(6) . ?
O14 N2 1.201(5) . ?
C8 N1 1.489(6) . ?
C8 C9 1.546(7) . ?
C8 C14 1.511(6) . ?
N2 C27 1.464(6) . ?
C1 C2 1.374(9) . ?
C1 C6 1.385(9) . ?
C2 C3 1.372(8) . ?
C3 C4 1.385(9) . ?
C4 C5 1.400(9) . ?
C4 C7 1.514(10) . ?
C5 C6 1.357(8) . ?
N1 C21 1.488(5) . ?
C9 C10 1.514(6) . ?
C9 C12 1.618(9) . ?
C14 C15 1.389(6) . ?
C14 C19 1.394(6) . ?
C15 C16 1.405(6) . ?
C15 C20 1.495(6) . ?
C16 C17 1.386(7) . ?
C17 C18 1.371(7) . ?
C18 C19 1.389(6) . ?
C20 C21 1.537(6) . ?
C21 C22 1.508(6) . ?
C23 C24 1.495(6) . ?
C24 C25 1.387(7) . ?
C24 C29 1.381(7) . ?
C25 C26 1.364(7) . ?
C26 C27 1.373(7) . ?
C27 C28 1.378(6) . ?
C28 C29 1.376(7) . ?
S2 O15 1.426(4) . ?
S2 O16 1.426(3) . ?
S2 N3 1.650(4) . ?
S2 C30 1.761(5) . ?
O17 C39 1.203(5) . ?
O18 C39 1.324(5) . ?
O18 C40 1.446(6) . ?
O19 C41 1.338(7) . ?
O19 C42 1.454(8) . ?
O20 C41 1.192(7) . ?
O21 C51 1.445(5) . ?
O21 C52 1.327(5) . ?
O22 C52 1.208(5) . ?
O23 N4 1.205(5) . ?
O24 N4 1.200(5) . ?
N3 C37 1.484(6) . ?
N3 C50 1.499(5) . ?
N4 C56 1.465(5) . ?
C30 C31 1.395(6) . ?
C30 C35 1.370(8) . ?
C31 C32 1.366(7) . ?
C32 C33 1.369(9) . ?
C33 C34 1.403(11) . ?
C33 C36 1.511(12) . ?
C34 C35 1.377(9) . ?
C37 C38 1.517(6) . ?
C37 C43 1.518(5) . ?
C38 C39 1.533(5) . ?
C38 C41 1.502(7) . ?
C43 C44 1.386(6) . ?
C43 C48 1.391(5) . ?
C44 C45 1.384(6) . ?
C45 C46 1.375(6) . ?
C46 C47 1.397(6) . ?
C47 C48 1.380(5) . ?
C48 C49 1.509(5) . ?
C49 C50 1.530(6) . ?
C50 C51 1.524(6) . ?
C52 C53 1.480(5) . ?
C53 C54 1.384(6) . ?
C53 C58 1.372(6) . ?
C54 C55 1.375(6) . ?
C55 C56 1.368(6) . ?
C56 C57 1.370(6) . ?
C57 C58 1.381(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 S1 C1 107.8(3) . . ?
O5 S1 N1 106.7(2) . . ?
O6 S1 O5 119.5(2) . . ?
O6 S1 C1 108.5(3) . . ?
O6 S1 N1 105.7(2) . . ?
N1 S1 C1 108.1(3) . . ?
C12 O8 C13 101.8(6) . . ?
C10 O10 C11 117.2(4) . . ?
C23 O11 C22 115.9(4) . . ?
N1 C8 C9 109.3(4) . . ?
N1 C8 C14 110.8(4) . . ?
C14 C8 C9 113.0(4) . . ?
O13 N2 O14 121.2(5) . . ?
O13 N2 C27 119.4(5) . . ?
O14 N2 C27 119.4(4) . . ?
C2 C1 S1 119.9(5) . . ?
C2 C1 C6 121.2(6) . . ?
C6 C1 S1 118.9(5) . . ?
C3 C2 C1 119.9(6) . . ?
C2 C3 C4 120.4(6) . . ?
C3 C4 C5 117.9(6) . . ?
C3 C4 C7 120.2(7) . . ?
C5 C4 C7 121.8(7) . . ?
C6 C5 C4 122.4(7) . . ?
C5 C6 C1 118.1(6) . . ?
C8 N1 S1 116.5(3) . . ?
C21 N1 S1 114.0(3) . . ?
C21 N1 C8 118.0(3) . . ?
C8 C9 C12 103.8(4) . . ?
C10 C9 C8 113.2(4) . . ?
C10 C9 C12 105.6(4) . . ?
O9 C10 O10 125.2(4) . . ?
O9 C10 C9 125.0(5) . . ?
O10 C10 C9 109.7(4) . . ?
O7 C12 O8 133.4(8) . . ?
O7 C12 C9 122.3(6) . . ?
O8 C12 C9 104.3(6) . . ?
C15 C14 C8 117.4(4) . . ?
C15 C14 C19 120.6(4) . . ?
C19 C14 C8 121.9(4) . . ?
C14 C15 C16 118.8(4) . . ?
C14 C15 C20 118.5(4) . . ?
C16 C15 C20 122.7(4) . . ?
C17 C16 C15 120.0(5) . . ?
C18 C17 C16 120.8(4) . . ?
C17 C18 C19 120.0(4) . . ?
C18 C19 C14 119.8(4) . . ?
C15 C20 C21 112.0(4) . . ?
N1 C21 C20 113.3(4) . . ?
N1 C21 C22 106.6(3) . . ?
C22 C21 C20 112.4(4) . . ?
O11 C22 C21 106.3(3) . . ?
O11 C23 C24 111.5(4) . . ?
O12 C23 O11 124.1(4) . . ?
O12 C23 C24 124.4(4) . . ?
C25 C24 C23 122.5(4) . . ?
C29 C24 C23 118.5(4) . . ?
C29 C24 C25 118.9(4) . . ?
C26 C25 C24 120.5(5) . . ?
C25 C26 C27 119.1(5) . . ?
C26 C27 N2 119.3(4) . . ?
C26 C27 C28 122.4(4) . . ?
C28 C27 N2 118.3(4) . . ?
C29 C28 C27 117.4(4) . . ?
C28 C29 C24 121.6(5) . . ?
O15 S2 N3 105.93(19) . . ?
O15 S2 C30 107.3(2) . . ?
O16 S2 O15 119.8(2) . . ?
O16 S2 N3 107.1(2) . . ?
O16 S2 C30 108.3(2) . . ?
N3 S2 C30 107.83(19) . . ?
C39 O18 C40 115.8(4) . . ?
C41 O19 C42 114.4(5) . . ?
C52 O21 C51 116.5(3) . . ?
C37 N3 S2 117.0(3) . . ?
C37 N3 C50 118.2(3) . . ?
C50 N3 S2 114.1(3) . . ?
O23 N4 C56 119.1(4) . . ?
O24 N4 O23 121.6(4) . . ?
O24 N4 C56 119.3(4) . . ?
C31 C30 S2 119.3(4) . . ?
C35 C30 S2 120.5(4) . . ?
C35 C30 C31 120.2(5) . . ?
C32 C31 C30 119.5(5) . . ?
C31 C32 C33 121.7(6) . . ?
C32 C33 C34 118.1(7) . . ?
C32 C33 C36 121.1(8) . . ?
C34 C33 C36 120.6(8) . . ?
C35 C34 C33 120.9(7) . . ?
C30 C35 C34 119.5(6) . . ?
N3 C37 C38 111.5(3) . . ?
N3 C37 C43 109.9(3) . . ?
C38 C37 C43 112.7(4) . . ?
C37 C38 C39 113.0(4) . . ?
C41 C38 C37 106.1(4) . . ?
C41 C38 C39 105.5(3) . . ?
O17 C39 O18 125.4(4) . . ?
O17 C39 C38 124.8(4) . . ?
O18 C39 C38 109.9(4) . . ?
O19 C41 C38 111.0(5) . . ?
O20 C41 O19 123.6(5) . . ?
O20 C41 C38 125.4(5) . . ?
C44 C43 C37 122.3(4) . . ?
C44 C43 C48 120.0(4) . . ?
C48 C43 C37 117.7(4) . . ?
C45 C44 C43 120.1(4) . . ?
C46 C45 C44 120.2(4) . . ?
C45 C46 C47 119.7(4) . . ?
C48 C47 C46 120.4(4) . . ?
C43 C48 C49 117.5(3) . . ?
C47 C48 C43 119.5(4) . . ?
C47 C48 C49 123.0(4) . . ?
C48 C49 C50 112.9(3) . . ?
N3 C50 C49 112.6(3) . . ?
N3 C50 C51 106.7(3) . . ?
C51 C50 C49 113.9(4) . . ?
O21 C51 C50 104.9(3) . . ?
O21 C52 C53 113.2(3) . . ?
O22 C52 O21 122.5(4) . . ?
O22 C52 C53 124.3(4) . . ?
C54 C53 C52 121.6(4) . . ?
C58 C53 C52 119.0(4) . . ?
C58 C53 C54 119.4(4) . . ?
C55 C54 C53 120.3(4) . . ?
C56 C55 C54 118.7(4) . . ?
C55 C56 N4 118.4(4) . . ?
C55 C56 C57 122.6(4) . . ?
C57 C56 N4 118.9(4) . . ?
C56 C57 C58 117.7(4) . . ?
C53 C58 C57 121.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 178.0(5) . . . . ?
S1 C1 C6 C5 -178.1(5) . . . . ?
S1 N1 C21 C20 -136.2(3) . . . . ?
S1 N1 C21 C22 99.6(4) . . . . ?
O5 S1 C1 C2 -31.1(6) . . . . ?
O5 S1 C1 C6 149.9(5) . . . . ?
O5 S1 N1 C8 40.1(4) . . . . ?
O5 S1 N1 C21 -177.1(3) . . . . ?
O6 S1 C1 C2 -161.9(5) . . . . ?
O6 S1 C1 C6 19.2(6) . . . . ?
O6 S1 N1 C8 168.3(3) . . . . ?
O6 S1 N1 C21 -48.9(4) . . . . ?
O11 C23 C24 C25 -2.1(7) . . . . ?
O11 C23 C24 C29 178.6(4) . . . . ?
O12 C23 C24 C25 177.8(5) . . . . ?
O12 C23 C24 C29 -1.5(8) . . . . ?
O13 N2 C27 C26 8.5(7) . . . . ?
O13 N2 C27 C28 -173.5(5) . . . . ?
O14 N2 C27 C26 -173.8(5) . . . . ?
O14 N2 C27 C28 4.2(7) . . . . ?
C8 N1 C21 C20 6.1(6) . . . . ?
C8 N1 C21 C22 -118.2(4) . . . . ?
C8 C9 C10 O9 28.1(7) . . . . ?
C8 C9 C10 O10 -155.3(4) . . . . ?
C8 C9 C12 O7 -51.9(7) . . . . ?
C8 C9 C12 O8 126.2(4) . . . . ?
C8 C14 C15 C16 -177.0(5) . . . . ?
C8 C14 C15 C20 4.5(7) . . . . ?
C8 C14 C19 C18 178.6(5) . . . . ?
N2 C27 C28 C29 -178.2(5) . . . . ?
C1 S1 N1 C8 -75.7(4) . . . . ?
C1 S1 N1 C21 67.2(4) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
C2 C1 C6 C5 3.0(11) . . . . ?
C2 C3 C4 C5 1.8(10) . . . . ?
C2 C3 C4 C7 -175.1(7) . . . . ?
C3 C4 C5 C6 -1.9(11) . . . . ?
C4 C5 C6 C1 -0.5(11) . . . . ?
C6 C1 C2 C3 -3.1(11) . . . . ?
C7 C4 C5 C6 174.9(7) . . . . ?
N1 S1 C1 C2 83.9(6) . . . . ?
N1 S1 C1 C6 -95.0(6) . . . . ?
N1 C8 C9 C10 61.8(5) . . . . ?
N1 C8 C9 C12 175.8(4) . . . . ?
N1 C8 C14 C15 40.2(6) . . . . ?
N1 C8 C14 C19 -137.5(5) . . . . ?
N1 C21 C22 O11 -176.0(4) . . . . ?
C9 C8 N1 S1 -138.6(3) . . . . ?
C9 C8 N1 C21 80.1(5) . . . . ?
C9 C8 C14 C15 -82.9(5) . . . . ?
C9 C8 C14 C19 99.4(5) . . . . ?
C10 C9 C12 O7 67.4(7) . . . . ?
C10 C9 C12 O8 -114.4(5) . . . . ?
C11 O10 C10 O9 1.9(8) . . . . ?
C11 O10 C10 C9 -174.7(5) . . . . ?
C12 C9 C10 O9 -84.8(7) . . . . ?
C12 C9 C10 O10 91.7(5) . . . . ?
C14 C8 N1 S1 96.2(4) . . . . ?
C14 C8 N1 C21 -45.1(5) . . . . ?
C14 C8 C9 C10 -174.3(4) . . . . ?
C14 C8 C9 C12 -60.3(5) . . . . ?
C14 C15 C16 C17 -1.3(8) . . . . ?
C14 C15 C20 C21 -44.8(6) . . . . ?
C15 C14 C19 C18 0.9(8) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
C15 C20 C21 N1 38.0(6) . . . . ?
C15 C20 C21 C22 159.1(4) . . . . ?
C16 C15 C20 C21 136.8(5) . . . . ?
C16 C17 C18 C19 1.4(8) . . . . ?
C17 C18 C19 C14 -2.0(8) . . . . ?
C19 C14 C15 C16 0.7(7) . . . . ?
C19 C14 C15 C20 -177.7(5) . . . . ?
C20 C15 C16 C17 177.1(5) . . . . ?
C20 C21 C22 O11 59.1(5) . . . . ?
C22 O11 C23 O12 1.4(7) . . . . ?
C22 O11 C23 C24 -178.7(4) . . . . ?
C23 O11 C22 C21 -177.9(4) . . . . ?
C23 C24 C25 C26 -177.3(5) . . . . ?
C23 C24 C29 C28 177.5(5) . . . . ?
C24 C25 C26 C27 -1.3(9) . . . . ?
C25 C24 C29 C28 -1.8(8) . . . . ?
C25 C26 C27 N2 178.4(5) . . . . ?
C25 C26 C27 C28 0.5(9) . . . . ?
C26 C27 C28 C29 -0.3(8) . . . . ?
C27 C28 C29 C24 0.9(8) . . . . ?
C29 C24 C25 C26 2.0(8) . . . . ?
C13 O8 C12 O7 -1.3(10) . . . . ?
C13 O8 C12 C9 -179.1(5) . . . . ?
S2 N3 C37 C38 -139.5(3) . . . . ?
S2 N3 C37 C43 94.7(3) . . . . ?
S2 N3 C50 C49 -134.7(3) . . . . ?
S2 N3 C50 C51 99.7(4) . . . . ?
S2 C30 C31 C32 -179.9(4) . . . . ?
S2 C30 C35 C34 178.8(6) . . . . ?
O15 S2 N3 C37 169.5(3) . . . . ?
O15 S2 N3 C50 -46.6(3) . . . . ?
O15 S2 C30 C31 -159.8(4) . . . . ?
O15 S2 C30 C35 21.1(5) . . . . ?
O16 S2 N3 C37 40.5(3) . . . . ?
O16 S2 N3 C50 -175.6(3) . . . . ?
O16 S2 C30 C31 -29.1(4) . . . . ?
O16 S2 C30 C35 151.8(5) . . . . ?
O21 C52 C53 C54 -2.0(6) . . . . ?
O21 C52 C53 C58 179.2(4) . . . . ?
O22 C52 C53 C54 176.7(5) . . . . ?
O22 C52 C53 C58 -2.0(7) . . . . ?
O23 N4 C56 C55 2.5(7) . . . . ?
O23 N4 C56 C57 -178.9(5) . . . . ?
O24 N4 C56 C55 -177.2(5) . . . . ?
O24 N4 C56 C57 1.4(7) . . . . ?
N3 S2 C30 C31 86.5(4) . . . . ?
N3 S2 C30 C35 -92.6(5) . . . . ?
N3 C37 C38 C39 61.4(4) . . . . ?
N3 C37 C38 C41 176.6(3) . . . . ?
N3 C37 C43 C44 -137.6(4) . . . . ?
N3 C37 C43 C48 41.6(5) . . . . ?
N3 C50 C51 O21 -177.0(3) . . . . ?
N4 C56 C57 C58 -178.4(4) . . . . ?
C30 S2 N3 C37 -75.9(3) . . . . ?
C30 S2 N3 C50 68.1(3) . . . . ?
C30 C31 C32 C33 0.2(9) . . . . ?
C31 C30 C35 C34 -0.3(9) . . . . ?
C31 C32 C33 C34 1.4(11) . . . . ?
C31 C32 C33 C36 -173.6(7) . . . . ?
C32 C33 C34 C35 -2.5(13) . . . . ?
C33 C34 C35 C30 2.0(12) . . . . ?
C35 C30 C31 C32 -0.8(8) . . . . ?
C36 C33 C34 C35 172.5(8) . . . . ?
C37 N3 C50 C49 8.8(5) . . . . ?
C37 N3 C50 C51 -116.9(4) . . . . ?
C37 C38 C39 O17 28.7(6) . . . . ?
C37 C38 C39 O18 -151.4(4) . . . . ?
C37 C38 C41 O19 126.9(4) . . . . ?
C37 C38 C41 O20 -53.4(6) . . . . ?
C37 C43 C44 C45 178.4(4) . . . . ?
C37 C43 C48 C47 -177.1(4) . . . . ?
C37 C43 C48 C49 3.7(6) . . . . ?
C38 C37 C43 C44 97.4(5) . . . . ?
C38 C37 C43 C48 -83.4(5) . . . . ?
C39 C38 C41 O19 -112.9(4) . . . . ?
C39 C38 C41 O20 66.8(6) . . . . ?
C40 O18 C39 O17 5.4(7) . . . . ?
C40 O18 C39 C38 -174.5(4) . . . . ?
C41 C38 C39 O17 -86.9(6) . . . . ?
C41 C38 C39 O18 93.1(5) . . . . ?
C43 C37 C38 C39 -174.4(3) . . . . ?
C43 C37 C38 C41 -59.2(4) . . . . ?
C43 C44 C45 C46 -1.6(7) . . . . ?
C43 C48 C49 C50 -44.6(6) . . . . ?
C44 C43 C48 C47 2.1(7) . . . . ?
C44 C43 C48 C49 -177.1(4) . . . . ?
C44 C45 C46 C47 2.6(8) . . . . ?
C45 C46 C47 C48 -1.3(8) . . . . ?
C46 C47 C48 C43 -1.1(8) . . . . ?
C46 C47 C48 C49 178.1(5) . . . . ?
C47 C48 C49 C50 136.2(5) . . . . ?
C48 C43 C44 C45 -0.8(7) . . . . ?
C48 C49 C50 N3 37.0(5) . . . . ?
C48 C49 C50 C51 158.6(4) . . . . ?
C49 C50 C51 O21 58.2(5) . . . . ?
C50 N3 C37 C38 78.0(4) . . . . ?
C50 N3 C37 C43 -47.8(5) . . . . ?
C51 O21 C52 O22 4.0(7) . . . . ?
C51 O21 C52 C53 -177.2(4) . . . . ?
C52 O21 C51 C50 176.0(4) . . . . ?
C52 C53 C54 C55 -179.5(5) . . . . ?
C52 C53 C58 C57 178.6(5) . . . . ?
C53 C54 C55 C56 1.4(8) . . . . ?
C54 C53 C58 C57 -0.2(8) . . . . ?
C54 C55 C56 N4 177.5(5) . . . . ?
C54 C55 C56 C57 -1.0(8) . . . . ?
C55 C56 C57 C58 0.0(8) . . . . ?
C56 C57 C58 C53 0.5(8) . . . . ?
C58 C53 C54 C55 -0.8(8) . . . . ?
C42 O19 C41 O20 2.1(7) . . . . ?
C42 O19 C41 C38 -178.1(4) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 0.958
2 0 0 1.916
3 0 0 2.875
1 1 0 1.345
2 1 0 2.136
3 1 0 3.026
0 2 0 1.889
1 2 0 2.118
2 2 0 2.691
1 3 0 2.992
-3 1 1 3.185
-2 1 1 2.426
-1 1 1 1.861
0 1 1 1.697
1 1 1 2.032
2 1 1 2.687
3 1 1 3.486
-2 2 1 2.926
-1 2 1 2.478
0 2 1 2.357
1 2 1 2.609
2 2 1 3.146
-1 3 1 3.257
0 3 1 3.166
1 3 1 3.358
-2 0 2 3.208
-1 0 2 2.864
0 0 2 2.820
1 0 2 3.088
-2 1 2 3.345
-1 1 2 3.016
0 1 2 2.974
1 1 2 3.230
0 2 2 3.395

_platon_squeeze_details          
;
TITL A170908b  P 21/c       R = 0.18
CELL   21.4204   21.5628   14.5587     90.00     97.09     90.00
SPGR P21/c
# Solvent Accessible Volume =    1474.8
# Electrons Found in S.A.V. =     345.0
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.732 0.629 0.427 !       5.04 eA-3
C102 0.256 0.221 0.162 !       4.14 eA-3
C103 0.760 0.691 0.388 !       4.09 eA-3
C104 0.175 0.185 0.050 !       3.79 eA-3
C105 0.245 0.116 0.354 !       3.75 eA-3
C106 0.229 0.139 0.422 !       3.64 eA-3
C107 0.330 0.125 0.142 !       3.52 eA-3
C108 0.251 0.188 0.387 !       3.52 eA-3
C109 0.313 0.194 0.456 !       3.07 eA-3
C110 0.636 0.570 0.393 !       3.04 eA-3
C111 0.757 0.728 0.150 !       2.84 eA-3
C112 0.163 0.107 0.267 !       2.65 eA-3
C113 0.860 0.578 0.105 !       2.54 eA-3
C114 0.795 0.588 0.200 !       2.45 eA-3
C115 0.252 0.119 0.137 !       2.23 eA-3
C116 0.766 0.523 0.231 !       2.05 eA-3
C117 0.834 0.634 0.135 !       2.02 eA-3
Q118 0.299 0.855 0.185 !       1.47 eA-3
C119 0.333 0.102 0.265 !       1.41 eA-3
Q120 0.251 0.883 0.109 !       1.37 eA-3
Q121 0.190 0.462 0.051 !       1.34 eA-3
C122 0.274 0.249 0.454 !       1.29 eA-3
C123 0.667 0.610 0.304 !       1.26 eA-3
C124 0.298 0.100 0.205 !       1.26 eA-3
C125 0.725 0.523 0.229 !       1.25 eA-3
Q126 0.826 0.857 0.378 !       1.24 eA-3
C127 0.352 0.116 0.089 !       1.24 eA-3
Q128 0.369 0.558 0.193 !       1.21 eA-3
C129 0.267 0.490 0.715 !       1.21 eA-3
C130 0.733 0.510 0.285 !       1.21 eA-3
Q131 0.323 0.800 0.145 !       1.21 eA-3
Q132 0.703 0.278 0.428 !       1.20 eA-3
C133 0.773 0.701 0.480 !       1.19 eA-3
Q134 0.197 0.856 0.330 !       1.12 eA-3
C135 0.679 0.575 0.350 !       1.06 eA-3
Q136 0.306 0.462 0.457 !       1.05 eA-3
C137 0.679 0.925 0.822 !       1.05 eA-3
C138 0.299 0.317 0.015 !       1.04 eA-3
Q139 0.307 0.549 0.142 !       1.04 eA-3
Q140 0.759 0.390 0.124 !       1.02 eA-3
Q141 0.241 0.610 0.876 !       1.02 eA-3
C142 0.666 0.630 0.258 !       1.01 eA-3
Q143 0.803 0.285 0.059 !       0.98 eA-3
C144 0.304 0.069 0.238 !       0.98 eA-3
Q145 0.158 0.420 0.111 !       0.96 eA-3
C146 0.310 0.032 0.235 !       0.94 eA-3
C147 0.213 0.073 0.392 !       0.93 eA-3
C148 0.266 0.242 0.387 !       0.92 eA-3
Q149 0.178 0.802 0.356 !       0.91 eA-3
Q150 0.256 0.621 0.903 !       0.90 eA-3
C151 0.755 0.536 0.299 !       0.89 eA-3
C152 0.306 0.152 0.139 !       0.89 eA-3
C153 0.669 0.587 0.436 !       0.89 eA-3
Q154 0.421 0.413 0.266 !       0.88 eA-3
C155 0.783 0.505 0.311 !       0.87 eA-3
C156 0.252 0.242 0.493 !       0.85 eA-3
Q157 0.674 0.866 0.121 !       0.84 eA-3
Q158 0.836 0.172 0.377 !       0.83 eA-3
C159 0.235 0.236 0.017 !       0.82 eA-3
Q160 0.393 0.635 0.109 !       0.80 eA-3
C161 0.248 0.051 0.344 !       0.79 eA-3
Q162 0.139 0.569 0.331 !       0.78 eA-3
C163 0.705 0.507 0.333 !       0.77 eA-3
C164 0.790 0.659 0.484 !       0.75 eA-3
C165 0.180 0.344 0.485 !       0.75 eA-3
C166 0.693 0.502 0.185 !       0.74 eA-3
Q167 0.698 0.891 0.224 !       0.74 eA-3
C168 0.587 0.554 0.426 !       0.74 eA-3
Q169 0.148 0.323 0.183 !       0.73 eA-3
Q170 0.901 0.062-0.007 !       0.73 eA-3
Q171 0.650 0.662 0.373 !       0.72 eA-3
C172 0.311 0.157 0.412 !       0.71 eA-3
C173 0.110 0.042 0.377 !       0.69 eA-3
Q174 0.392 0.366 0.247 !       0.69 eA-3
Q175 0.782 0.773 0.423 !       0.68 eA-3
C176 0.274 0.014 0.379 !       0.67 eA-3
Q177 0.349 0.643 0.050 !       0.66 eA-3
C178 0.818 0.507 0.127 !       0.66 eA-3
Q179 0.658 0.843 0.265 !       0.66 eA-3
C180 0.172 0.126 0.438 !       0.65 eA-3
Q181 0.851 0.856 0.247 !       0.65 eA-3
C182 0.696 0.756 0.076 !       0.64 eA-3
C183 0.194 0.258 0.049 !       0.64 eA-3
C184 0.792 0.689 0.342 !       0.63 eA-3
C185 0.726 0.782 0.019 !       0.63 eA-3
Q186 0.188 0.065 0.438 !       0.63 eA-3
Q187 0.281 0.869 0.374 !       0.62 eA-3
Q188 0.539 0.820 0.343 !       0.62 eA-3
Q189 0.171 0.449 0.204 !       0.62 eA-3
Q190 0.866 0.540 0.234 !       0.62 eA-3
Q191 0.898 0.561 0.142 !       0.62 eA-3
C192 0.765 0.781 0.048 !       0.61 eA-3
C193 0.157 0.031 0.239 !       0.61 eA-3
C194 0.272 0.181 0.218 !       0.61 eA-3
Q195 0.391 0.051 0.455 !       0.61 eA-3
Q196 0.852 0.775 0.021 !       0.60 eA-3
C197 0.695 0.798 0.026 !       0.60 eA-3
C198 0.101 0.081 0.420 !       0.60 eA-3
C199 0.812 0.740 0.388 !       0.60 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.251 0.250 0.019 719 176 ' '
2 0.749 0.750 -0.027 718 176 ' '

_platon_squeeze_void_probe_radius 1.20

_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 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.787
