# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_201806285
_database_code_depnum_ccdc_archive 'CCDC 1850740'
loop_
_audit_author_name
_audit_author_address
SunKai
;zhengzhou university
China
;
_audit_update_record             
;
2018-06-21 deposited with the CCDC.	2019-09-19 downloaded from the CCDC.
;
_audit_creation_date             2018-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H23 N O2 S'
_chemical_formula_sum            'C30 H23 N O2 S'
_chemical_formula_weight         461.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H15O3N1P2Cu1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3349(6)
_cell_length_b                   13.9186(7)
_cell_length_c                   16.1835(8)
_cell_angle_alpha                67.849(5)
_cell_angle_beta                 83.386(4)
_cell_angle_gamma                89.464(4)
_cell_volume                     2347.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4956
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9150
_cell_measurement_theta_min      3.5820
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17329
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.431
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -101.00  -32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega  -27.00   -1.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   19.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   13.00   39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   19.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -35.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega   19.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega    5.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
  8 omega  -28.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
 10 omega    7.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
 11 omega   57.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
 12 omega   58.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
 13 omega   66.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   56.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   44.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
 16 omega   67.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
 17 omega    1.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
 19 omega   19.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 20 omega   21.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  120.0000 80

#__ type_ start__ end____ width___ exp.time_
 21 omega  115.00  160.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
 22 omega   88.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 23 omega   39.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 59

#__ type_ start__ end____ width___ exp.time_
 24 omega   43.00   86.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
 25 omega   82.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega   43.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
 27 omega   73.00  101.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 28 omega   37.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 29 omega   40.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
 30 omega   51.00  133.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
 31 omega   60.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
 32 omega   73.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 33 omega   41.00   93.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 34 omega   45.00   93.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
 35 omega   44.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 36 omega   44.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 65

#__ type_ start__ end____ width___ exp.time_
 37 omega   37.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   60.0000 140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0959404000
_diffrn_orient_matrix_UB_12      -0.0447681000
_diffrn_orient_matrix_UB_13      -0.0369955000
_diffrn_orient_matrix_UB_21      -0.0066963000
_diffrn_orient_matrix_UB_22      0.1066057000
_diffrn_orient_matrix_UB_23      -0.0764518000
_diffrn_orient_matrix_UB_31      0.0974524000
_diffrn_orient_matrix_UB_32      -0.0305263000
_diffrn_orient_matrix_UB_33      -0.0592105000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6064
_reflns_number_total             8385
_reflns_odcompleteness_completeness 99.98
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8385
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.034
_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)+(0.0806P)²+0.0240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1566
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5A-C4A
 1.39 with sigma of 0.02
 C5-C4
 1.39 with sigma of 0.02
 C6-C5
 1.39 with sigma of 0.02
 C1-C2
 1.39 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C6A) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4) = Uanis(C4A)
Uanis(C3) = Uanis(C3A)
Uanis(C2) = Uanis(C2A)
Uanis(C1) = Uanis(C1A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
4. Others
 Sof(C5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=Sof(C1A)=
 Sof(H1A)=Sof(C6A)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(C6)=FVAR(1)
5.a Riding coordinates:
 C13(H13), C4A(H4A)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C14(H14), C15(H15), C16(H16), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29),
  C1'(H1'), C2'(H2'), C3'(H3'), C4'(H4'), C13'(H13'), C14'(H14'), C15'(H15'),
 C16'(H16'), C19'(H19'), C20'(H20'), C21'(H21'), C22'(H22'), C23'(H23'),
 C25'(H25'), C26'(H26'), C28'(H28'), C29'(H29'), C3A(H3A), C2A(H2A), C1A(H1A)
5.c Fitted hexagon refined as free rotating group:
 C5A(C4A,C3A,C2A,C1A,C6A)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C30(H30A,H30B,H30C), C17'(H17D,H17E,H17F), C30'(H30D,
 H30E,H30F)
;
_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
C1 C 0.4554(9) 0.1475(6) 0.5423(6) 0.0637(19) Uani 0.571(10) 1 d D U P A 1
H1 H 0.4871 0.2151 0.5153 0.076 Uiso 0.571(10) 1 calc R . P A 1
C2 C 0.5310(7) 0.0682(7) 0.5701(6) 0.085(2) Uani 0.571(10) 1 d D U P A 1
H2 H 0.6124 0.0821 0.5635 0.102 Uiso 0.571(10) 1 calc R . P A 1
C3 C 0.4868(7) -0.0318(7) 0.6077(7) 0.093(3) Uani 0.571(10) 1 d . . P A 1
H3 H 0.5382 -0.0866 0.6230 0.111 Uiso 0.571(10) 1 calc R . P A 1
C4 C 0.3678(8) -0.0507(7) 0.6225(6) 0.072(2) Uani 0.571(10) 1 d D U P A 1
H4 H 0.3387 -0.1192 0.6476 0.086 Uiso 0.571(10) 1 calc R . P A 1
C5 C 0.2877(7) 0.0283(8) 0.6016(7) 0.0509(15) Uani 0.571(10) 1 d D . P A 1
C6 C 0.3312(8) 0.1316(7) 0.5527(7) 0.0442(16) Uani 0.571(10) 1 d D U P A 1
C7 C 0.2463(2) 0.21396(19) 0.52147(16) 0.0449(5) Uani 1 1 d . . . . .
C8 C 0.1270(2) 0.19076(18) 0.53302(16) 0.0430(5) Uani 1 1 d . . . . .
C9 C 0.0836(2) 0.08655(19) 0.58737(17) 0.0467(6) Uani 1 1 d . . . . .
C10 C -0.0302(2) 0.0435(2) 0.61626(19) 0.0532(6) Uani 1 1 d . . . . .
C11 C -0.0189(2) -0.0596(2) 0.67680(19) 0.0537(6) Uani 1 1 d . . . . .
C12 C 0.1023(3) -0.0793(2) 0.68344(18) 0.0526(6) Uani 1 1 d . . . . .
C13 C 0.1367(3) -0.1745(2) 0.7428(2) 0.0673(8) Uani 1 1 d . . . . .
H13 H 0.2046 -0.1948 0.7698 0.081 Uiso 1 1 d R . . . .
C14 C 0.0493(4) -0.2477(2) 0.7935(2) 0.0745(9) Uani 1 1 d . . . . .
H14 H 0.0712 -0.3114 0.8333 0.089 Uiso 1 1 calc R . . . .
C15 C -0.0705(3) -0.2296(2) 0.7869(2) 0.0714(9) Uani 1 1 d . . . . .
H15 H -0.1273 -0.2810 0.8217 0.086 Uiso 1 1 calc R . . . .
C16 C -0.1052(3) -0.1368(2) 0.7298(2) 0.0636(8) Uani 1 1 d . . . . .
H16 H -0.1855 -0.1244 0.7259 0.076 Uiso 1 1 calc R . . . .
C17 C -0.1495(3) 0.0880(3) 0.5951(3) 0.0816(10) Uani 1 1 d . . . . .
H17A H -0.1507 0.1572 0.5945 0.122 Uiso 1 1 calc GR . . . .
H17B H -0.2103 0.0455 0.6400 0.122 Uiso 1 1 calc GR . . . .
H17C H -0.1636 0.0896 0.5373 0.122 Uiso 1 1 calc GR . . . .
C18 C 0.0335(2) 0.26741(18) 0.49846(17) 0.0438(5) Uani 1 1 d . . . . .
C19 C -0.0160(3) 0.2759(2) 0.42217(19) 0.0588(7) Uani 1 1 d . . . . .
H19 H 0.0115 0.2361 0.3894 0.071 Uiso 1 1 calc R . . . .
C20 C -0.1063(3) 0.3436(3) 0.3943(2) 0.0728(9) Uani 1 1 d . . . . .
H20 H -0.1397 0.3488 0.3430 0.087 Uiso 1 1 calc R . . . .
C21 C -0.1473(3) 0.4033(3) 0.4419(3) 0.0741(9) Uani 1 1 d . . . . .
H21 H -0.2078 0.4491 0.4226 0.089 Uiso 1 1 calc R . . . .
C22 C -0.0988(3) 0.3949(2) 0.5175(2) 0.0633(8) Uani 1 1 d . . . . .
H22 H -0.1266 0.4349 0.5500 0.076 Uiso 1 1 calc R . . . .
C23 C -0.0089(2) 0.3277(2) 0.54590(19) 0.0539(6) Uani 1 1 d . . . . .
H23 H 0.0237 0.3227 0.5975 0.065 Uiso 1 1 calc R . . . .
C24 C 0.3956(2) 0.32883(18) 0.36262(16) 0.0429(5) Uani 1 1 d . . . . .
C25 C 0.3431(2) 0.2937(2) 0.30606(17) 0.0487(6) Uani 1 1 d . . . . .
H25 H 0.2636 0.2712 0.3195 0.058 Uiso 1 1 calc R . . . .
C26 C 0.4087(2) 0.2920(2) 0.22972(19) 0.0550(6) Uani 1 1 d . . . . .
H26 H 0.3731 0.2685 0.1915 0.066 Uiso 1 1 calc R . . . .
C27 C 0.5279(2) 0.3250(2) 0.20881(19) 0.0543(6) Uani 1 1 d . . . . .
C28 C 0.5788(2) 0.3590(2) 0.2669(2) 0.0590(7) Uani 1 1 d . . . . .
H28 H 0.6584 0.3808 0.2539 0.071 Uiso 1 1 calc R . . . .
C29 C 0.5142(2) 0.3615(2) 0.34378(19) 0.0541(6) Uani 1 1 d . . . . .
H29 H 0.5497 0.3847 0.3822 0.065 Uiso 1 1 calc R . . . .
C30 C 0.5988(3) 0.3256(3) 0.1237(2) 0.0802(10) Uani 1 1 d . . . . .
H30A H 0.5910 0.2587 0.1203 0.120 Uiso 1 1 calc GR . . . .
H30B H 0.6810 0.3412 0.1242 0.120 Uiso 1 1 calc GR . . . .
H30C H 0.5696 0.3774 0.0726 0.120 Uiso 1 1 calc GR . . . .
N1 N 0.16603(18) 0.01072(16) 0.62614(15) 0.0485(5) Uani 1 1 d . . . . .
O1 O 0.21187(16) 0.40846(13) 0.41744(13) 0.0559(5) Uani 1 1 d . . . . .
O2 O 0.37926(19) 0.37485(17) 0.50563(14) 0.0672(5) Uani 1 1 d . . . . .
S1 S 0.30516(5) 0.34232(5) 0.45421(4) 0.04647(17) Uani 1 1 d . . . . .
C1' C 0.6565(3) 0.8425(3) -0.0597(2) 0.0722(9) Uani 1 1 d . . . . .
H1' H 0.6064 0.7838 -0.0325 0.087 Uiso 1 1 calc R . . . .
C2' C 0.6110(3) 0.9342(3) -0.1128(3) 0.0861(11) Uani 1 1 d . . . . .
H2' H 0.5316 0.9366 -0.1227 0.103 Uiso 1 1 calc R . . . .
C3' C 0.6829(4) 1.0217(3) -0.1509(3) 0.0881(11) Uani 1 1 d . . . . .
H3' H 0.6515 1.0839 -0.1855 0.106 Uiso 1 1 calc R . . . .
C4' C 0.8014(3) 1.0190(3) -0.1387(2) 0.0701(8) Uani 1 1 d . . . . .
H4' H 0.8489 1.0796 -0.1640 0.084 Uiso 1 1 calc R . . . .
C5' C 0.8502(2) 0.9259(2) -0.08870(18) 0.0530(6) Uani 1 1 d . . . . .
C6' C 0.7766(2) 0.8354(2) -0.04563(17) 0.0520(6) Uani 1 1 d . . . . .
C7' C 0.8292(2) 0.7400(2) 0.01247(17) 0.0488(6) Uani 1 1 d . . . . .
C8' C 0.9435(2) 0.74152(19) 0.03119(16) 0.0464(6) Uani 1 1 d . . . . .
C9' C 1.0173(2) 0.83443(19) -0.01315(17) 0.0477(6) Uani 1 1 d . . . . .
C10' C 1.1353(2) 0.8557(2) -0.01064(18) 0.0516(6) Uani 1 1 d . . . . .
C11' C 1.1637(3) 0.9559(2) -0.07835(19) 0.0554(6) Uani 1 1 d . . . . .
C12' C 1.0636(3) 0.99446(19) -0.12143(18) 0.0529(6) Uani 1 1 d . . . . .
C13' C 1.0725(3) 1.0873(2) -0.1976(2) 0.0651(8) Uani 1 1 d . . . . .
H13' H 1.0072 1.1120 -0.2284 0.078 Uiso 1 1 calc R . . . .
C14' C 1.1801(3) 1.1402(2) -0.2252(2) 0.0762(9) Uani 1 1 d . . . . .
H14' H 1.1875 1.2015 -0.2758 0.091 Uiso 1 1 calc R . . . .
C15' C 1.2790(3) 1.1051(3) -0.1800(3) 0.0827(10) Uani 1 1 d . . . . .
H15' H 1.3501 1.1442 -0.1996 0.099 Uiso 1 1 calc R . . . .
C16' C 1.2721(3) 1.0139(2) -0.1072(2) 0.0729(9) Uani 1 1 d . . . . .
H16' H 1.3381 0.9904 -0.0770 0.088 Uiso 1 1 calc R . . . .
C17' C 1.2276(3) 0.7917(2) 0.0434(2) 0.0651(8) Uani 1 1 d . . . . .
H17D H 1.2519 0.7388 0.0211 0.098 Uiso 1 1 calc GR . . . .
H17E H 1.1948 0.7599 0.1053 0.098 Uiso 1 1 calc GR . . . .
H17F H 1.2952 0.8355 0.0383 0.098 Uiso 1 1 calc GR . . . .
C18' C 1.0042(2) 0.65358(19) 0.09433(17) 0.0467(6) Uani 1 1 d . . . . .
C19' C 1.0727(3) 0.5883(2) 0.06349(19) 0.0555(7) Uani 1 1 d . . . . .
H19' H 1.0738 0.5942 0.0042 0.067 Uiso 1 1 calc R . . . .
C20' C 1.1394(3) 0.5146(2) 0.1202(2) 0.0667(8) Uani 1 1 d . . . . .
H20' H 1.1866 0.4719 0.0988 0.080 Uiso 1 1 calc R . . . .
C21' C 1.1362(3) 0.5042(2) 0.2082(2) 0.0732(9) Uani 1 1 d . . . . .
H21' H 1.1811 0.4543 0.2464 0.088 Uiso 1 1 calc R . . . .
C22' C 1.0668(3) 0.5671(2) 0.2402(2) 0.0662(8) Uani 1 1 d . . . . .
H22' H 1.0635 0.5592 0.3001 0.079 Uiso 1 1 calc R . . . .
C23' C 1.0021(2) 0.6421(2) 0.18274(18) 0.0545(6) Uani 1 1 d . . . . .
H23' H 0.9563 0.6856 0.2041 0.065 Uiso 1 1 calc R . . . .
C24' C 0.6358(2) 0.6311(2) 0.14163(18) 0.0529(6) Uani 1 1 d . . . . .
C25' C 0.5171(3) 0.6357(3) 0.1325(2) 0.0771(10) Uani 1 1 d . . . . .
H25' H 0.4905 0.6352 0.0804 0.092 Uiso 1 1 calc R . . . .
C26' C 0.4368(3) 0.6413(3) 0.2020(2) 0.0808(10) Uani 1 1 d . . . . .
H26' H 0.3561 0.6450 0.1959 0.097 Uiso 1 1 calc R . . . .
C27' C 0.4745(3) 0.6416(2) 0.2800(2) 0.0658(8) Uani 1 1 d . . . . .
C28' C 0.5936(3) 0.6323(3) 0.2889(2) 0.0682(8) Uani 1 1 d . . . . .
H28' H 0.6202 0.6295 0.3420 0.082 Uiso 1 1 calc R . . . .
C29' C 0.6741(3) 0.6271(2) 0.22041(19) 0.0608(7) Uani 1 1 d . . . . .
H29' H 0.7545 0.6209 0.2274 0.073 Uiso 1 1 calc R . . . .
C30' C 0.3858(3) 0.6496(3) 0.3541(3) 0.0924(12) Uani 1 1 d . . . . .
H30D H 0.4007 0.5977 0.4106 0.139 Uiso 1 1 calc GR . . . .
H30E H 0.3068 0.6390 0.3426 0.139 Uiso 1 1 calc GR . . . .
H30F H 0.3937 0.7173 0.3562 0.139 Uiso 1 1 calc GR . . . .
N1' N 0.97106(19) 0.92091(16) -0.07914(14) 0.0491(5) Uani 1 1 d . . . . .
O1' O 0.67779(19) 0.61915(19) -0.01571(14) 0.0722(6) Uani 1 1 d . . . . .
O2' O 0.81388(18) 0.53637(15) 0.09601(15) 0.0640(5) Uani 1 1 d . . . . .
S1' S 0.74090(6) 0.62161(6) 0.05557(5) 0.05495(19) Uani 1 1 d . . . . .
C5A C 0.2912(8) 0.0368(11) 0.6171(9) 0.0509(15) Uani 0.429(10) 1 d D . P A 2
C4A C 0.3711(9) -0.0388(8) 0.6553(7) 0.072(2) Uani 0.429(10) 1 d DG . P A 2
H4A H 0.3544 -0.1071 0.6821 0.086 Uiso 0.429(10) 1 d R . P A 2
C3A C 0.4910(8) -0.0120(7) 0.6466(7) 0.093(3) Uani 0.429(10) 1 d G U P A 2
H3A H 0.5445 -0.0626 0.6721 0.111 Uiso 0.429(10) 1 calc R . P A 2
C2A C 0.5310(8) 0.0905(8) 0.5996(8) 0.085(2) Uani 0.429(10) 1 d G U P A 2
H2A H 0.6112 0.1084 0.5938 0.102 Uiso 0.429(10) 1 calc R . P A 2
C1A C 0.4510(12) 0.1661(6) 0.5614(7) 0.0637(19) Uani 0.429(10) 1 d G U P A 2
H1A H 0.4778 0.2347 0.5300 0.076 Uiso 0.429(10) 1 calc R . P A 2
C6A C 0.3311(11) 0.1393(9) 0.5702(9) 0.0442(16) Uani 0.429(10) 1 d G U P A 2


_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
C1 H1 0.9300 . ?
C1 C2 1.361(7) . ?
C1 C6 1.408(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.353(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(6) . ?
C5 C6 1.415(6) . ?
C5 N1 1.388(8) . ?
C6 C7 1.466(7) . ?
C7 C8 1.369(3) . ?
C7 S1 1.792(2) . ?
C7 C6A 1.471(8) . ?
C8 C9 1.439(3) . ?
C8 C18 1.497(3) . ?
C9 C10 1.380(4) . ?
C9 N1 1.414(3) . ?
C10 C11 1.415(4) . ?
C10 C17 1.503(4) . ?
C11 C12 1.406(4) . ?
C11 C16 1.406(4) . ?
C12 C13 1.395(4) . ?
C12 N1 1.393(3) . ?
C13 H13 0.9182 . ?
C13 C14 1.377(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.379(4) . ?
C18 C23 1.385(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.363(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(3) . ?
C24 C29 1.385(3) . ?
C24 S1 1.772(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(4) . ?
C27 C28 1.381(4) . ?
C27 C30 1.510(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(4) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N1 C5A 1.445(9) . ?
O1 S1 1.4260(18) . ?
O2 S1 1.434(2) . ?
C1' H1' 0.9300 . ?
C1' C2' 1.378(5) . ?
C1' C6' 1.403(4) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.365(6) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.378(5) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.393(4) . ?
C5' C6' 1.411(4) . ?
C5' N1' 1.395(3) . ?
C6' C7' 1.475(4) . ?
C7' C8' 1.366(4) . ?
C7' S1' 1.791(3) . ?
C8' C9' 1.438(4) . ?
C8' C18' 1.489(3) . ?
C9' C10' 1.382(4) . ?
C9' N1' 1.418(3) . ?
C10' C11' 1.423(4) . ?
C10' C17' 1.503(4) . ?
C11' C12' 1.396(4) . ?
C11' C16' 1.407(4) . ?
C12' C13' 1.404(4) . ?
C12' N1' 1.394(3) . ?
C13' H13' 0.9300 . ?
C13' C14' 1.369(5) . ?
C14' H14' 0.9300 . ?
C14' C15' 1.392(5) . ?
C15' H15' 0.9300 . ?
C15' C16' 1.364(5) . ?
C16' H16' 0.9300 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18' C19' 1.385(3) . ?
C18' C23' 1.376(4) . ?
C19' H19' 0.9300 . ?
C19' C20' 1.379(4) . ?
C20' H20' 0.9300 . ?
C20' C21' 1.372(4) . ?
C21' H21' 0.9300 . ?
C21' C22' 1.375(4) . ?
C22' H22' 0.9300 . ?
C22' C23' 1.380(4) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.369(4) . ?
C24' C29' 1.375(4) . ?
C24' S1' 1.769(3) . ?
C25' H25' 0.9300 . ?
C25' C26' 1.389(5) . ?
C26' H26' 0.9300 . ?
C26' C27' 1.379(5) . ?
C27' C28' 1.374(4) . ?
C27' C30' 1.510(4) . ?
C28' H28' 0.9300 . ?
C28' C29' 1.375(4) . ?
C29' H29' 0.9300 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
O1' S1' 1.437(2) . ?
O2' S1' 1.429(2) . ?
C5A C4A 1.3900 . ?
C5A C6A 1.3900 . ?
C4A H4A 0.8952 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C1A 1.3900 . ?
C1A H1A 0.9300 . ?
C1A C6A 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 118.6 . . ?
C2 C1 C6 122.7(6) . . ?
C6 C1 H1 118.6 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(6) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.3(6) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 118.9(5) . . ?
N1 C5 C4 122.9(8) . . ?
N1 C5 C6 118.2(7) . . ?
C1 C6 C5 115.9(4) . . ?
C1 C6 C7 124.9(8) . . ?
C5 C6 C7 119.1(7) . . ?
C6 C7 S1 117.7(5) . . ?
C8 C7 C6 120.7(5) . . ?
C8 C7 S1 121.04(19) . . ?
C8 C7 C6A 122.4(6) . . ?
C6A C7 S1 116.3(6) . . ?
C7 C8 C9 119.2(2) . . ?
C7 C8 C18 125.2(2) . . ?
C9 C8 C18 115.4(2) . . ?
C10 C9 C8 131.8(2) . . ?
C10 C9 N1 109.2(2) . . ?
N1 C9 C8 118.8(2) . . ?
C9 C10 C11 106.6(2) . . ?
C9 C10 C17 131.6(3) . . ?
C11 C10 C17 121.8(3) . . ?
C12 C11 C10 109.2(2) . . ?
C16 C11 C10 131.2(3) . . ?
C16 C11 C12 119.6(3) . . ?
C13 C12 C11 120.3(3) . . ?
N1 C12 C11 107.0(2) . . ?
N1 C12 C13 132.7(3) . . ?
C12 C13 H13 132.7 . . ?
C14 C13 C12 118.2(3) . . ?
C14 C13 H13 106.2 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.1(3) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 120.2 . . ?
C15 C16 C11 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C8 121.2(2) . . ?
C19 C18 C23 118.9(2) . . ?
C23 C18 C8 119.8(2) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C29 120.7(2) . . ?
C25 C24 S1 118.52(18) . . ?
C29 C24 S1 120.6(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C30 120.7(3) . . ?
C28 C27 C26 118.4(2) . . ?
C28 C27 C30 120.9(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 H29 120.6 . . ?
C28 C29 C24 118.9(3) . . ?
C28 C29 H29 120.6 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5 N1 C9 122.1(5) . . ?
C5 N1 C12 129.7(5) . . ?
C9 N1 C5A 121.6(6) . . ?
C12 N1 C9 108.0(2) . . ?
C12 N1 C5A 129.3(6) . . ?
C24 S1 C7 104.85(11) . . ?
O1 S1 C7 110.24(11) . . ?
O1 S1 C24 106.71(11) . . ?
O1 S1 O2 117.23(12) . . ?
O2 S1 C7 108.46(12) . . ?
O2 S1 C24 108.63(12) . . ?
C2' C1' H1' 119.2 . . ?
C2' C1' C6' 121.6(3) . . ?
C6' C1' H1' 119.2 . . ?
C1' C2' H2' 120.1 . . ?
C3' C2' C1' 119.7(3) . . ?
C3' C2' H2' 120.1 . . ?
C2' C3' H3' 119.5 . . ?
C2' C3' C4' 120.9(3) . . ?
C4' C3' H3' 119.5 . . ?
C3' C4' H4' 119.9 . . ?
C3' C4' C5' 120.1(3) . . ?
C5' C4' H4' 119.9 . . ?
C4' C5' C6' 120.0(3) . . ?
C4' C5' N1' 120.9(3) . . ?
N1' C5' C6' 119.2(2) . . ?
C1' C6' C5' 117.5(3) . . ?
C1' C6' C7' 123.8(3) . . ?
C5' C6' C7' 118.6(2) . . ?
C6' C7' S1' 118.4(2) . . ?
C8' C7' C6' 120.7(3) . . ?
C8' C7' S1' 120.8(2) . . ?
C7' C8' C9' 119.7(2) . . ?
C7' C8' C18' 126.3(2) . . ?
C9' C8' C18' 114.0(2) . . ?
C10' C9' C8' 131.8(2) . . ?
C10' C9' N1' 109.1(2) . . ?
N1' C9' C8' 118.8(2) . . ?
C9' C10' C11' 106.2(2) . . ?
C9' C10' C17' 131.9(3) . . ?
C11' C10' C17' 121.8(3) . . ?
C12' C11' C10' 109.5(2) . . ?
C12' C11' C16' 120.0(3) . . ?
C16' C11' C10' 130.5(3) . . ?
C11' C12' C13' 120.3(3) . . ?
N1' C12' C11' 107.1(2) . . ?
N1' C12' C13' 132.3(3) . . ?
C12' C13' H13' 121.0 . . ?
C14' C13' C12' 117.9(3) . . ?
C14' C13' H13' 121.0 . . ?
C13' C14' H14' 118.9 . . ?
C13' C14' C15' 122.2(3) . . ?
C15' C14' H14' 118.9 . . ?
C14' C15' H15' 119.8 . . ?
C16' C15' C14' 120.4(3) . . ?
C16' C15' H15' 119.8 . . ?
C11' C16' H16' 120.5 . . ?
C15' C16' C11' 119.1(3) . . ?
C15' C16' H16' 120.5 . . ?
C10' C17' H17D 109.5 . . ?
C10' C17' H17E 109.5 . . ?
C10' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C19' C18' C8' 120.7(2) . . ?
C23' C18' C8' 120.1(2) . . ?
C23' C18' C19' 118.8(2) . . ?
C18' C19' H19' 119.8 . . ?
C20' C19' C18' 120.3(3) . . ?
C20' C19' H19' 119.8 . . ?
C19' C20' H20' 120.0 . . ?
C21' C20' C19' 120.0(3) . . ?
C21' C20' H20' 120.0 . . ?
C20' C21' H21' 119.9 . . ?
C20' C21' C22' 120.3(3) . . ?
C22' C21' H21' 119.9 . . ?
C21' C22' H22' 120.3 . . ?
C21' C22' C23' 119.5(3) . . ?
C23' C22' H22' 120.3 . . ?
C18' C23' C22' 121.0(3) . . ?
C18' C23' H23' 119.5 . . ?
C22' C23' H23' 119.5 . . ?
C25' C24' C29' 120.2(3) . . ?
C25' C24' S1' 120.7(2) . . ?
C29' C24' S1' 119.0(2) . . ?
C24' C25' H25' 120.4 . . ?
C24' C25' C26' 119.2(3) . . ?
C26' C25' H25' 120.4 . . ?
C25' C26' H26' 119.4 . . ?
C27' C26' C25' 121.2(3) . . ?
C27' C26' H26' 119.4 . . ?
C26' C27' C30' 120.4(3) . . ?
C28' C27' C26' 118.3(3) . . ?
C28' C27' C30' 121.3(3) . . ?
C27' C28' H28' 119.5 . . ?
C27' C28' C29' 121.0(3) . . ?
C29' C28' H28' 119.5 . . ?
C24' C29' H29' 120.0 . . ?
C28' C29' C24' 120.0(3) . . ?
C28' C29' H29' 120.0 . . ?
C27' C30' H30D 109.5 . . ?
C27' C30' H30E 109.5 . . ?
C27' C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C5' N1' C9' 121.4(2) . . ?
C5' N1' C12' 130.4(2) . . ?
C12' N1' C9' 108.0(2) . . ?
C24' S1' C7' 106.04(12) . . ?
O1' S1' C7' 107.23(13) . . ?
O1' S1' C24' 108.14(13) . . ?
O2' S1' C7' 109.52(12) . . ?
O2' S1' C24' 107.61(13) . . ?
O2' S1' O1' 117.72(13) . . ?
C4A C5A N1 120.9(9) . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A N1 119.1(9) . . ?
C5A C4A H4A 125.9 . . ?
C5A C4A C3A 120.0 . . ?
C3A C4A H4A 113.9 . . ?
C4A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C6A C1A C2A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C5A C6A C7 118.0(9) . . ?
C1A C6A C7 121.6(9) . . ?
C1A C6A C5A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -4.4(12) . . . . ?
C1 C6 C7 C8 178.7(5) . . . . ?
C1 C6 C7 S1 7.3(9) . . . . ?
C2 C1 C6 C5 5.7(9) . . . . ?
C2 C1 C6 C7 -178.0(8) . . . . ?
C2 C3 C4 C5 -0.7(13) . . . . ?
C3 C4 C5 C6 8.3(11) . . . . ?
C3 C4 C5 N1 -172.1(8) . . . . ?
C4 C5 C6 C1 -10.4(9) . . . . ?
C4 C5 C6 C7 173.0(8) . . . . ?
C4 C5 N1 C9 -164.8(6) . . . . ?
C4 C5 N1 C12 9.9(12) . . . . ?
C5 C6 C7 C8 -5.1(8) . . . . ?
C5 C6 C7 S1 -176.4(4) . . . . ?
C6 C1 C2 C3 1.7(11) . . . . ?
C6 C5 N1 C9 14.8(8) . . . . ?
C6 C5 N1 C12 -170.5(4) . . . . ?
C6 C7 C8 C9 8.8(6) . . . . ?
C6 C7 C8 C18 -175.7(5) . . . . ?
C6 C7 S1 C24 55.9(5) . . . . ?
C6 C7 S1 O1 170.4(5) . . . . ?
C6 C7 S1 O2 -60.1(5) . . . . ?
C7 C8 C9 C10 174.0(3) . . . . ?
C7 C8 C9 N1 -1.0(4) . . . . ?
C7 C8 C18 C19 101.6(3) . . . . ?
C7 C8 C18 C23 -81.7(3) . . . . ?
C8 C7 S1 C24 -115.5(2) . . . . ?
C8 C7 S1 O1 -1.0(3) . . . . ?
C8 C7 S1 O2 128.6(2) . . . . ?
C8 C7 C6A C5A 11.3(8) . . . . ?
C8 C7 C6A C1A -176.3(5) . . . . ?
C8 C9 C10 C11 -173.0(3) . . . . ?
C8 C9 C10 C17 5.9(5) . . . . ?
C8 C9 N1 C5 -11.2(6) . . . . ?
C8 C9 N1 C12 173.1(2) . . . . ?
C8 C9 N1 C5A 3.9(7) . . . . ?
C8 C18 C19 C20 176.7(3) . . . . ?
C8 C18 C23 C22 -176.9(3) . . . . ?
C9 C8 C18 C19 -82.7(3) . . . . ?
C9 C8 C18 C23 94.1(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C9 C10 C11 C16 176.0(3) . . . . ?
C9 N1 C5A C4A -179.7(5) . . . . ?
C9 N1 C5A C6A 0.9(8) . . . . ?
C10 C9 N1 C5 172.8(5) . . . . ?
C10 C9 N1 C12 -2.9(3) . . . . ?
C10 C9 N1 C5A -172.1(7) . . . . ?
C10 C11 C12 C13 176.7(2) . . . . ?
C10 C11 C12 N1 -0.9(3) . . . . ?
C10 C11 C16 C15 -176.6(3) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C11 C12 N1 C5 -173.0(6) . . . . ?
C11 C12 N1 C9 2.3(3) . . . . ?
C11 C12 N1 C5A 170.4(7) . . . . ?
C12 C11 C16 C15 0.0(4) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C12 N1 C5A C4A 13.6(11) . . . . ?
C12 N1 C5A C6A -165.8(4) . . . . ?
C13 C12 N1 C5 9.8(7) . . . . ?
C13 C12 N1 C9 -174.9(3) . . . . ?
C13 C12 N1 C5A -6.8(8) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C15 C16 C11 0.6(4) . . . . ?
C16 C11 C12 C13 -0.6(4) . . . . ?
C16 C11 C12 N1 -178.2(2) . . . . ?
C17 C10 C11 C12 -179.9(3) . . . . ?
C17 C10 C11 C16 -3.0(5) . . . . ?
C18 C8 C9 C10 -2.0(4) . . . . ?
C18 C8 C9 N1 -177.0(2) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C18 C23 C22 0.0(4) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 C18 -0.1(5) . . . . ?
C23 C18 C19 C20 -0.1(4) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C25 C24 C29 C28 0.5(4) . . . . ?
C25 C24 S1 C7 61.5(2) . . . . ?
C25 C24 S1 O1 -55.5(2) . . . . ?
C25 C24 S1 O2 177.28(19) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C25 C26 C27 C30 -178.4(3) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C27 C28 C29 C24 0.0(4) . . . . ?
C29 C24 C25 C26 -0.6(4) . . . . ?
C29 C24 S1 C7 -124.1(2) . . . . ?
C29 C24 S1 O1 118.9(2) . . . . ?
C29 C24 S1 O2 -8.3(3) . . . . ?
C30 C27 C28 C29 178.3(3) . . . . ?
N1 C5 C6 C1 170.0(8) . . . . ?
N1 C5 C6 C7 -6.6(8) . . . . ?
N1 C9 C10 C11 2.3(3) . . . . ?
N1 C9 C10 C17 -178.8(3) . . . . ?
N1 C12 C13 C14 177.4(3) . . . . ?
N1 C5A C4A C3A -179.4(10) . . . . ?
N1 C5A C6A C7 -8.1(7) . . . . ?
N1 C5A C6A C1A 179.4(10) . . . . ?
S1 C7 C8 C9 179.80(18) . . . . ?
S1 C7 C8 C18 -4.6(4) . . . . ?
S1 C7 C6A C5A -174.8(4) . . . . ?
S1 C7 C6A C1A -2.5(9) . . . . ?
S1 C24 C25 C26 173.7(2) . . . . ?
S1 C24 C29 C28 -173.8(2) . . . . ?
C1' C2' C3' C4' 1.6(6) . . . . ?
C1' C6' C7' C8' -172.6(3) . . . . ?
C1' C6' C7' S1' 8.9(4) . . . . ?
C2' C1' C6' C5' -0.6(5) . . . . ?
C2' C1' C6' C7' 178.3(3) . . . . ?
C2' C3' C4' C5' 1.4(6) . . . . ?
C3' C4' C5' C6' -4.0(5) . . . . ?
C3' C4' C5' N1' 177.1(3) . . . . ?
C4' C5' C6' C1' 3.5(4) . . . . ?
C4' C5' C6' C7' -175.4(2) . . . . ?
C4' C5' N1' C9' 165.6(2) . . . . ?
C4' C5' N1' C12' -8.7(4) . . . . ?
C5' C6' C7' C8' 6.2(4) . . . . ?
C5' C6' C7' S1' -172.25(18) . . . . ?
C6' C1' C2' C3' -2.0(6) . . . . ?
C6' C5' N1' C9' -13.4(3) . . . . ?
C6' C5' N1' C12' 172.3(2) . . . . ?
C6' C7' C8' C9' -6.2(4) . . . . ?
C6' C7' C8' C18' 174.7(2) . . . . ?
C6' C7' S1' C24' -74.5(2) . . . . ?
C6' C7' S1' O1' 40.8(2) . . . . ?
C6' C7' S1' O2' 169.62(18) . . . . ?
C7' C8' C9' C10' -176.2(3) . . . . ?
C7' C8' C9' N1' -3.3(3) . . . . ?
C7' C8' C18' C19' 94.3(3) . . . . ?
C7' C8' C18' C23' -91.9(3) . . . . ?
C8' C7' S1' C24' 107.0(2) . . . . ?
C8' C7' S1' O1' -137.6(2) . . . . ?
C8' C7' S1' O2' -8.8(2) . . . . ?
C8' C9' C10' C11' 171.6(3) . . . . ?
C8' C9' C10' C17' -4.3(5) . . . . ?
C8' C9' N1' C5' 13.4(3) . . . . ?
C8' C9' N1' C12' -171.2(2) . . . . ?
C8' C18' C19' C20' 172.6(3) . . . . ?
C8' C18' C23' C22' -173.9(3) . . . . ?
C9' C8' C18' C19' -84.9(3) . . . . ?
C9' C8' C18' C23' 88.9(3) . . . . ?
C9' C10' C11' C12' -0.2(3) . . . . ?
C9' C10' C11' C16' -177.4(3) . . . . ?
C10' C9' N1' C5' -172.2(2) . . . . ?
C10' C9' N1' C12' 3.2(3) . . . . ?
C10' C11' C12' C13' -172.8(2) . . . . ?
C10' C11' C12' N1' 2.2(3) . . . . ?
C10' C11' C16' C15' 173.8(3) . . . . ?
C11' C12' C13' C14' -2.9(4) . . . . ?
C11' C12' N1' C5' 171.6(2) . . . . ?
C11' C12' N1' C9' -3.3(3) . . . . ?
C12' C11' C16' C15' -3.1(5) . . . . ?
C12' C13' C14' C15' -0.4(5) . . . . ?
C13' C12' N1' C5' -14.2(5) . . . . ?
C13' C12' N1' C9' 170.9(3) . . . . ?
C13' C14' C15' C16' 2.0(5) . . . . ?
C14' C15' C16' C11' -0.1(5) . . . . ?
C16' C11' C12' C13' 4.7(4) . . . . ?
C16' C11' C12' N1' 179.7(2) . . . . ?
C17' C10' C11' C12' 176.2(2) . . . . ?
C17' C10' C11' C16' -1.0(5) . . . . ?
C18' C8' C9' C10' 3.0(4) . . . . ?
C18' C8' C9' N1' 175.9(2) . . . . ?
C18' C19' C20' C21' 1.4(5) . . . . ?
C19' C18' C23' C22' 0.0(4) . . . . ?
C19' C20' C21' C22' -0.2(5) . . . . ?
C20' C21' C22' C23' -1.1(5) . . . . ?
C21' C22' C23' C18' 1.2(5) . . . . ?
C23' C18' C19' C20' -1.3(4) . . . . ?
C24' C25' C26' C27' -0.4(6) . . . . ?
C25' C24' C29' C28' -2.8(5) . . . . ?
C25' C24' S1' C7' 114.2(3) . . . . ?
C25' C24' S1' O1' -0.6(3) . . . . ?
C25' C24' S1' O2' -128.7(3) . . . . ?
C25' C26' C27' C28' -2.4(5) . . . . ?
C25' C26' C27' C30' 178.9(3) . . . . ?
C26' C27' C28' C29' 2.6(5) . . . . ?
C27' C28' C29' C24' -0.1(5) . . . . ?
C29' C24' C25' C26' 3.0(5) . . . . ?
C29' C24' S1' C7' -70.0(3) . . . . ?
C29' C24' S1' O1' 175.3(2) . . . . ?
C29' C24' S1' O2' 47.2(3) . . . . ?
C30' C27' C28' C29' -178.7(3) . . . . ?
N1' C5' C6' C1' -177.5(2) . . . . ?
N1' C5' C6' C7' 3.6(4) . . . . ?
N1' C9' C10' C11' -1.8(3) . . . . ?
N1' C9' C10' C17' -177.7(3) . . . . ?
N1' C12' C13' C14' -176.4(3) . . . . ?
S1' C7' C8' C9' 172.22(17) . . . . ?
S1' C7' C8' C18' -6.9(3) . . . . ?
S1' C24' C25' C26' 178.9(3) . . . . ?
S1' C24' C29' C28' -178.7(2) . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C5A C6A C7 172.5(10) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C3A C2A C1A C6A 0.0 . . . . ?
C2A C1A C6A C7 -172.2(10) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C6A C7 C8 C9 -6.6(7) . . . . ?
C6A C7 C8 C18 169.0(7) . . . . ?
C6A C7 S1 C24 70.6(6) . . . . ?
C6A C7 S1 O1 -174.9(6) . . . . ?
C6A C7 S1 O2 -45.3(6) . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 1947659'
loop_
_audit_author_name
_audit_author_address
'Kai Sun'
;zhengzhou university
China
;
_audit_update_record             
;
2019-08-17 deposited with the CCDC.	2019-09-19 downloaded from the CCDC.
;
_audit_creation_date             2018-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H25 N O2 S'
_chemical_formula_sum            'C31 H25 N O2 S'
_chemical_formula_weight         475.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3570(6)
_cell_length_b                   8.1337(4)
_cell_length_c                   14.8816(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.017(2)
_cell_angle_gamma                90
_cell_volume                     1192.16(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7787
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.547
_cell_measurement_theta_min      2.862
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23659
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         2.068
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3931
_reflns_number_total             5521
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 
;
 Flack x determined using 1472 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.19(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5521
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.1072
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2598
_refine_ls_wR_factor_ref         0.2842
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C9(H9), C23(H23), C38(H38), C28(H28), C14(H14), C19(H19),
 C24(H24), C27(H27), C37(H37), C1AA(H1AA), C2AA(H2AA), C0AA(H0AA), C5(H5),
 C3AA(H3AA)
3.b Fitted hexagon refined as free rotating group:
 C13(C4,C9,C23,C38,C28)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C4AA(H4AA,H4AB,H4AC)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.12714(16) 0.45903(18) 0.29682(11) 0.0432(5) Uani 1 1 d . . . . .
N1 N 0.2887(5) 0.4706(7) 0.0460(3) 0.0347(10) Uani 1 1 d . . . . .
C2 C 0.3843(5) 0.4653(9) 0.1384(4) 0.0341(11) Uani 1 1 d . . . . .
C3 C 0.3331(6) 0.4729(7) 0.2184(4) 0.0332(11) Uani 1 1 d . . . . .
O5 O 0.2311(6) 0.4148(9) 0.3828(4) 0.078(2) Uani 1 1 d . . . . .
C6 C 0.1985(6) 0.4842(8) 0.2031(4) 0.0410(14) Uani 1 1 d . . . . .
C7 C 0.0977(8) 0.7939(9) 0.2958(5) 0.0492(17) Uani 1 1 d . . . . .
H7 H 0.1663 0.8001 0.2678 0.059 Uiso 1 1 calc R . . . .
C8 C 0.3574(6) 0.4463(11) -0.0176(4) 0.0467(15) Uani 1 1 d . . . . .
C10 C -0.0597(7) 0.9322(12) 0.3622(5) 0.058(2) Uani 1 1 d . . . . .
C11 C 0.0530(6) 0.6418(9) 0.3162(5) 0.0420(14) Uani 1 1 d . . . . .
C12 C -0.0460(8) 0.6300(10) 0.3600(5) 0.0530(17) Uani 1 1 d . . . . .
H12 H -0.0756 0.5281 0.3739 0.064 Uiso 1 1 calc R . . . .
C13 C 0.4926(6) 0.3185(7) 0.3551(4) 0.067(3) Uani 1 1 d . U . . .
C4 C 0.4383(4) 0.4658(7) 0.3126(3) 0.0502(16) Uani 1 1 d G . . . .
C9 C 0.4889(6) 0.6144(7) 0.3552(4) 0.065(2) Uani 1 1 d G U . . .
H9 H 0.4526 0.7130 0.3268 0.078 Uiso 1 1 calc R . . . .
C23 C 0.5940(6) 0.6157(10) 0.4402(4) 0.093(3) Uani 1 1 d G U . . .
H23 H 0.6279 0.7151 0.4686 0.111 Uiso 1 1 calc R . . . .
C38 C 0.6483(5) 0.4683(12) 0.4826(3) 0.094(3) Uani 1 1 d G U . . .
H38 H 0.7186 0.4692 0.5395 0.113 Uiso 1 1 calc R . . . .
C28 C 0.5976(6) 0.3197(10) 0.4401(4) 0.092(4) Uani 1 1 d G U . . .
H28 H 0.6339 0.2211 0.4685 0.111 Uiso 1 1 calc R . . . .
C14 C -0.1004(9) 0.7750(12) 0.3829(6) 0.063(2) Uani 1 1 d . . . . .
H14 H -0.1665 0.7678 0.4132 0.076 Uiso 1 1 calc R . . . .
C15 C 0.1043(7) 0.5230(8) 0.1090(5) 0.0448(15) Uani 1 1 d . . . . .
C16 C 0.5115(6) 0.4388(12) 0.1309(4) 0.0511(18) Uani 1 1 d . . . . .
C19 C 0.0392(7) 0.9389(12) 0.3175(5) 0.0551(18) Uani 1 1 d . . . . .
H19 H 0.0674 1.0403 0.3016 0.066 Uiso 1 1 calc R . . . .
C24 C 0.5890(8) 0.3764(10) -0.0141(5) 0.0549(18) Uani 1 1 d . . . . .
H24 H 0.6802 0.3609 0.0193 0.066 Uiso 1 1 calc R . . . .
C27 C 0.5426(9) 0.3621(11) -0.1108(6) 0.0582(19) Uani 1 1 d . . . . .
H27 H 0.6044 0.3415 -0.1434 0.070 Uiso 1 1 calc R . . . .
C31 C 0.6474(7) 0.4235(17) 0.2047(5) 0.081(4) Uani 1 1 d . . . . .
H31A H 0.6651 0.5205 0.2434 0.121 Uiso 1 1 calc GR . . . .
H31B H 0.7165 0.4113 0.1746 0.121 Uiso 1 1 calc GR . . . .
H31C H 0.6476 0.3291 0.2434 0.121 Uiso 1 1 calc GR . . . .
C34 C -0.1225(12) 1.0853(15) 0.3877(7) 0.084(3) Uani 1 1 d . . . . .
H34A H -0.2113 1.1009 0.3434 0.127 Uiso 1 1 calc GR . . . .
H34B H -0.0666 1.1785 0.3858 0.127 Uiso 1 1 calc GR . . . .
H34C H -0.1297 1.0739 0.4502 0.127 Uiso 1 1 calc GR . . . .
C37 C 0.4096(10) 0.3773(13) -0.1598(6) 0.069(2) Uani 1 1 d . . . . .
H37 H 0.3822 0.3622 -0.2249 0.083 Uiso 1 1 calc R . . . .
C40 C 0.1557(7) 0.5243(8) 0.0310(5) 0.0431(14) Uani 1 1 d . . . . .
C45 C 0.4949(7) 0.4148(8) 0.0323(5) 0.0449(15) Uani 1 1 d . . . . .
O1 O 0.0195(7) 0.3374(7) 0.2623(5) 0.076(2) Uani 1 1 d . . . . .
C1AA C -0.0620(8) 0.6112(11) -0.0727(6) 0.062(2) Uani 1 1 d . . . . .
H1AA H -0.1175 0.6410 -0.1325 0.075 Uiso 1 1 calc R . . . .
C2AA C -0.1145(8) 0.6046(9) 0.0030(6) 0.057(2) Uani 1 1 d . . . . .
H2AA H -0.2054 0.6302 -0.0069 0.069 Uiso 1 1 calc R . . . .
C0AA C 0.0765(8) 0.5721(10) -0.0580(6) 0.0550(18) Uani 1 1 d . . . . .
H0AA H 0.1133 0.5786 -0.1075 0.066 Uiso 1 1 calc R . . . .
C5 C -0.0351(8) 0.5616(8) 0.0906(6) 0.0498(16) Uani 1 1 d . . . . .
H5 H -0.0728 0.5572 0.1397 0.060 Uiso 1 1 calc R . . . .
C3AA C 0.3110(8) 0.4150(12) -0.1160(5) 0.064(2) Uani 1 1 d . . . . .
H3AA H 0.2192 0.4192 -0.1501 0.076 Uiso 1 1 calc R . . . .
C4AA C 0.4376(13) 0.1601(16) 0.3094(9) 0.101(4) Uani 1 1 d . . . . .
H4AA H 0.3402 0.1629 0.2905 0.151 Uiso 1 1 calc GR . . . .
H4AB H 0.4702 0.0718 0.3533 0.151 Uiso 1 1 calc GR . . . .
H4AC H 0.4669 0.1434 0.2549 0.151 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 O5 1.440(6) . ?
S1 C6 1.781(6) . ?
S1 C11 1.738(7) . ?
S1 O1 1.460(7) . ?
N1 C2 1.424(7) . ?
N1 C8 1.364(7) . ?
N1 C40 1.396(8) . ?
C2 C3 1.446(7) . ?
C2 C16 1.374(8) . ?
C3 C6 1.344(8) . ?
C3 C4 1.487(6) . ?
C6 C15 1.472(9) . ?
C7 C11 1.386(10) . ?
C7 C19 1.408(12) . ?
C8 C45 1.411(10) . ?
C8 C3AA 1.415(10) . ?
C10 C14 1.410(13) . ?
C10 C19 1.384(11) . ?
C10 C34 1.507(12) . ?
C11 C12 1.378(9) . ?
C12 C14 1.394(11) . ?
C13 C4 1.3900 . ?
C13 C28 1.3900 . ?
C13 C4AA 1.485(16) . ?
C4 C9 1.3900 . ?
C9 C23 1.3900 . ?
C23 C38 1.3900 . ?
C38 C28 1.3900 . ?
C15 C40 1.419(10) . ?
C15 C5 1.420(10) . ?
C16 C31 1.499(9) . ?
C16 C45 1.437(10) . ?
C24 C27 1.374(12) . ?
C24 C45 1.393(10) . ?
C27 C37 1.350(13) . ?
C37 C3AA 1.405(12) . ?
C40 C0AA 1.381(11) . ?
C1AA C2AA 1.395(12) . ?
C1AA C0AA 1.419(11) . ?
C2AA C5 1.355(12) . ?

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 C6 110.3(3) . . ?
O5 S1 C11 108.3(4) . . ?
O5 S1 O1 115.0(4) . . ?
C11 S1 C6 110.1(3) . . ?
O1 S1 C6 105.1(3) . . ?
O1 S1 C11 108.0(3) . . ?
C8 N1 C2 108.1(4) . . ?
C8 N1 C40 129.4(5) . . ?
C40 N1 C2 121.4(5) . . ?
N1 C2 C3 118.1(4) . . ?
C16 C2 N1 108.9(5) . . ?
C16 C2 C3 132.7(5) . . ?
C2 C3 C4 115.3(4) . . ?
C6 C3 C2 119.2(5) . . ?
C6 C3 C4 125.5(5) . . ?
C3 C6 S1 121.3(5) . . ?
C3 C6 C15 121.6(6) . . ?
C15 C6 S1 117.1(4) . . ?
C11 C7 C19 120.0(7) . . ?
N1 C8 C45 108.6(5) . . ?
N1 C8 C3AA 131.4(6) . . ?
C45 C8 C3AA 118.4(6) . . ?
C14 C10 C34 120.8(8) . . ?
C19 C10 C14 117.2(7) . . ?
C19 C10 C34 122.0(9) . . ?
C7 C11 S1 122.2(5) . . ?
C12 C11 S1 116.8(5) . . ?
C12 C11 C7 120.9(7) . . ?
C11 C12 C14 118.2(7) . . ?
C4 C13 C28 120.0 . . ?
C4 C13 C4AA 119.7(5) . . ?
C28 C13 C4AA 120.3(5) . . ?
C13 C4 C3 122.5(4) . . ?
C13 C4 C9 120.0 . . ?
C9 C4 C3 117.3(4) . . ?
C4 C9 C23 120.0 . . ?
C38 C23 C9 120.0 . . ?
C23 C38 C28 120.0 . . ?
C38 C28 C13 120.0 . . ?
C12 C14 C10 122.8(7) . . ?
C40 C15 C6 118.3(6) . . ?
C40 C15 C5 117.2(7) . . ?
C5 C15 C6 124.5(7) . . ?
C2 C16 C31 131.3(6) . . ?
C2 C16 C45 106.8(5) . . ?
C45 C16 C31 121.7(6) . . ?
C10 C19 C7 120.8(8) . . ?
C27 C24 C45 117.8(8) . . ?
C37 C27 C24 121.7(7) . . ?
C27 C37 C3AA 122.5(7) . . ?
N1 C40 C15 117.9(6) . . ?
C0AA C40 N1 120.4(6) . . ?
C0AA C40 C15 121.7(6) . . ?
C8 C45 C16 107.2(6) . . ?
C24 C45 C8 121.8(7) . . ?
C24 C45 C16 131.0(7) . . ?
C2AA C1AA C0AA 119.7(7) . . ?
C5 C2AA C1AA 121.0(7) . . ?
C40 C0AA C1AA 118.9(8) . . ?
C2AA C5 C15 121.4(8) . . ?
C37 C3AA C8 117.1(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
