# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_kcl-1a
_database_code_depnum_ccdc_archive 'CCDC 2057145'
loop_
_audit_author_name
_audit_author_address
'Hongsik Kim'
;Seoul National University
South Korea
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H12 N4 S3), 2(H2 O)'
_chemical_formula_sum            'C40 H28 N8 O2 S6'
_chemical_formula_weight         845.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     KCL-1A
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                   12.1280(2)
_cell_length_b                   12.4060(3)
_cell_length_c                   13.9115(3)
_cell_angle_alpha                67.688(2)
_cell_angle_beta                 84.053(2)
_cell_angle_gamma                77.848(2)
_cell_volume                     1892.37(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18644
_cell_measurement_temperature    93
_cell_measurement_theta_max      79.1290
_cell_measurement_theta_min      3.7240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.744
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.229
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -3 -9 0.3273
2 3 9 0.2163
-8 -1 2 0.3985
-1 -8 -4 0.1478
0 8 1 0.3475
1 -7 -1 0.1237
-5 -6 0 0.3404
5 -5 -2 0.2681
4 -3 5 0.2066
6 -2 3 0.2640
2 -3 6 0.2107
-1 7 -2 0.3348
6 0 -5 0.4064
5 4 7 0.2206
8 2 0 0.3405
-2 -4 -9 0.3277
-1 2 -7 0.3329

_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.566
_exptl_crystal_size_min          0.516
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0001 -3.0029 -8.9998 -0.9275 -0.1721 0.3381
2.0005 3.0037 8.9991 0.9755 0.2396 -0.0916
-8.0020 -1.0021 2.0035 -0.0328 -0.0093 -1.0683
-0.9981 -8.0004 -3.9973 -0.6250 0.7802 -0.0017
-0.0025 7.9989 0.9974 0.3202 -1.0049 -0.0045
1.0024 -6.9987 -0.9981 -0.2679 0.9051 0.1320
-4.9997 -6.0008 0.0039 -0.2897 0.6326 -0.6421
5.0030 -4.9979 -2.0004 -0.2090 0.7094 0.6727
4.0027 -2.9960 5.0000 0.4790 0.8540 0.2850
6.0028 -1.9962 2.9987 0.3680 0.6607 0.6138
2.0022 -2.9964 6.0008 0.5247 0.8501 -0.0005
-1.0027 6.9975 -2.0021 -0.0129 -1.0961 -0.0150
6.0014 0.0004 -5.0027 -0.3243 -0.1156 0.9345
5.0010 4.0039 6.9974 0.8884 0.0800 0.3604
8.0019 2.0027 -0.0037 0.2483 0.0030 0.9946
-2.0002 -4.0035 -8.9987 -1.0038 -0.1060 0.0873
-1.0016 1.9965 -7.0009 -0.6227 -0.7464 0.1584

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23101
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.829
_diffrn_reflns_theta_min         3.729
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  33.00   0.50    0.50    --    0.00 -77.00-150.00  244
  2  ω    -22.00 101.00   0.50    0.50    --   12.00  80.00 145.02  246
  3  ω    -61.00  54.00   0.50    0.50    --   28.00 -48.00-128.78  230
  4  ω      9.00 129.00   0.50    0.50    --   40.00  73.00 -94.35  240
  5  ω     -9.00 108.00   0.50    2.34    --   80.00 -62.00 -63.43  234
  6  ω     16.00 141.00   0.50    2.34    --  105.20 -82.00  60.00  250
  7  ω     16.00 139.00   0.50    2.34    --  105.20 -77.00-120.00  246
  8  ω     41.00 116.00   0.50    2.34    --  105.20 -82.00-120.00  150
  9  ω     17.00 140.00   0.50    2.34    --  105.20 -82.00   0.00  246
 10  ω    106.00 170.00   0.50    2.34    --  105.20  45.00  90.00  128
 11  ω     16.00 130.00   0.50    2.34    --  105.20 -61.00 150.00  228
 12  ω     48.00 128.00   0.50    2.34    --  105.20 -82.00 -90.00  160
 13  ω     17.00 141.00   0.50    2.34    --  105.20 -82.00 150.00  248
 14  ω     75.00 184.00   0.50    2.34    --  105.20  30.00  30.00  218
 15  ω    106.00 138.00   0.50    2.34    --  105.20 -82.00-180.00   64
 16  ω     26.00 129.00   0.50    2.34    --  105.20 -61.00   0.00  206
 17  ω    119.00 194.00   0.50    2.34    --  105.20  30.00  60.00  150
 18  ω    126.00 160.00   0.50    2.34    --  105.20  45.00 -60.00   68
 19  ω     75.00 179.00   0.50    2.34    --  105.20  30.00   0.00  208
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0239778000
_diffrn_orient_matrix_UB_12      0.0283670000
_diffrn_orient_matrix_UB_13      0.0935977000
_diffrn_orient_matrix_UB_21      0.0338294000
_diffrn_orient_matrix_UB_22      -0.1335651000
_diffrn_orient_matrix_UB_23      0.0636847000
_diffrn_orient_matrix_UB_31      0.1231906000
_diffrn_orient_matrix_UB_32      0.0043417000
_diffrn_orient_matrix_UB_33      -0.0390159000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6948
_reflns_number_total             7825
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (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         0.944
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7825
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0849
_refine_ls_restrained_S_all      1.065
_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)+(0.1744P)²+1.3301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2359
_refine_ls_wR_factor_ref         0.2444
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H00C-N00C
 2.12 with sigma of 0.02
 H00C-H00G
 2.12 with sigma of 0.02
 O00A-H00I
 2.12 with sigma of 0.02
 H00E-H00I
 2.12 with sigma of 0.02
 H00F-N00E
 2.12 with sigma of 0.02
 H00F-H00I
 2.12 with sigma of 0.02
 H00A-H00B
 2.12 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C04A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: S04(0.6) S006(0.5) C007(0.5) H007(0.5) S008(0.4) H01G(0.4)
 H019(0.6) H01I(0.6) H01L(0.4) H01H(0.5) H01A(0.5) H01J(0.5) H01B(0.5)
 S0AA(0.5) C0AA(0.5) H0AA(0.5) C0(0.6) H0(0.6) C04A(0.4) H04A(0.4)
5.a Free rotating group:
 O009(H00A,H00C), O00A(H00E,H00F)
5.b Aromatic/amide H refined with riding coordinates:
 C007(H007), N00B(H00B), N00D(H00D), N00G(H00G), N00I(H00I), C012(H012),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H01G),
 C019(H019), C01A(H01I), C01A(H01L), C01B(H01M), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01N), C01H(H01H), C01H(H01A), C01I(H01O),
 C01J(H01J), C01J(H01B), C01K(H01K), C0AA(H0AA), C0(H0), C04A(H04A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S01 S 0.99129(6) 0.70422(7) 0.32640(6) 0.0318(2) Uani 1 1 d . . . . .
S02 S 0.81355(6) 0.00512(6) 0.13661(6) 0.0330(2) Uani 1 1 d . . . . .
S03 S 0.74939(9) 0.15458(9) -0.19299(7) 0.0521(3) Uani 1 1 d . . . . .
S04 S 0.6566(2) 0.1353(3) 0.3710(2) 0.0381(5) Uani 0.6 1 d . . P A 1
S05 S 0.81132(10) 0.64942(17) 0.10312(8) 0.0821(5) Uani 1 1 d . . . . .
S006 S 1.0743(4) 0.7555(4) 0.5248(4) 0.0357(7) Uani 0.5 1 d . . P B 1
C007 C 0.9290(17) 0.635(3) 0.6400(19) 0.050(5) Uani 0.5 1 d . . P B 1
H007 H 0.875160 0.586804 0.666060 0.059 Uiso 0.5 1 calc R . P B 1
S008 S 0.8724(5) -0.0257(6) 0.3785(4) 0.0345(8) Uani 0.4 1 d . . P A 2
O009 O 0.6216(2) 0.4633(2) 0.23905(16) 0.0368(5) Uani 1 1 d . . . . .
H00A H 0.579962 0.454911 0.293524 0.055 Uiso 1 1 d DG . . . .
H00C H 0.617883 0.404333 0.223398 0.055 Uiso 1 1 d DG . . . .
O00A O 0.7015(2) 0.4627(2) 0.73233(17) 0.0399(5) Uani 1 1 d D . . . .
H00E H 0.640188 0.505628 0.742134 0.060 Uiso 1 1 d DG . . . .
H00F H 0.729601 0.506709 0.676254 0.060 Uiso 1 1 d DG . . . .
N00B N 0.75630(19) 0.5183(2) 0.36189(18) 0.0267(5) Uani 1 1 d . . . . .
H00B H 0.731080 0.502126 0.314365 0.032 Uiso 1 1 calc DR . . . .
N00C N 0.6851(2) 0.3327(2) 0.11113(19) 0.0285(5) Uani 1 1 d D . . . .
N00D N 0.7056(2) 0.3301(2) -0.05157(18) 0.0274(5) Uani 1 1 d . . . . .
H00D H 0.703532 0.355160 -0.118222 0.033 Uiso 1 1 calc R . . . .
N00E N 0.7803(2) 0.5227(2) 0.51957(18) 0.0277(5) Uani 1 1 d D . . . .
N00F N 0.6447(2) 0.5878(2) -0.13510(19) 0.0316(5) Uani 1 1 d . . . . .
N00G N 0.5957(2) 0.5873(2) 0.02457(19) 0.0289(5) Uani 1 1 d . . . . .
H00G H 0.584320 0.561335 0.090844 0.035 Uiso 1 1 calc DR . . . .
N00H N 0.5847(2) 0.3712(2) 0.45327(19) 0.0309(5) Uani 1 1 d . . . . .
N00I N 0.6064(2) 0.3793(2) 0.60756(19) 0.0322(5) Uani 1 1 d . . . . .
H00I H 0.630938 0.396593 0.654757 0.039 Uiso 1 1 calc DR . . . .
C00J C 0.6368(2) 0.5227(3) -0.0340(2) 0.0278(6) Uani 1 1 d . . . . .
C00K C 0.7248(2) 0.4855(2) 0.4623(2) 0.0271(6) Uani 1 1 d . . . . .
C00L C 0.5753(2) 0.7042(3) -0.0435(2) 0.0291(6) Uani 1 1 d . . . . .
C00M C 0.6749(2) 0.3942(3) 0.0096(2) 0.0282(6) Uani 1 1 d . . . . .
C00N C 0.6070(2) 0.7042(3) -0.1436(2) 0.0309(6) Uani 1 1 d . . . . .
C00O C 0.7657(3) 0.0743(3) 0.3067(2) 0.0310(6) Uani 1 1 d . . . . .
C00P C 0.8531(2) 0.5877(2) 0.4502(2) 0.0274(6) Uani 1 1 d . . . . .
C00Q C 0.7278(2) 0.2166(3) 0.1184(2) 0.0283(6) Uani 1 1 d . . . . .
C00R C 0.7653(2) 0.1079(3) 0.1954(2) 0.0300(6) Uani 1 1 d . . . . .
C00S C 0.5118(2) 0.3068(3) 0.5228(2) 0.0313(6) Uani 1 1 d . . . . .
C00T C 0.7869(2) 0.1059(3) 0.0107(2) 0.0303(6) Uani 1 1 d . . . . .
C00U C 0.6388(2) 0.4125(2) 0.5074(2) 0.0271(6) Uani 1 1 d . . . . .
C00V C 0.9223(2) 0.6520(3) 0.1670(2) 0.0323(6) Uani 1 1 d . . . . .
C00W C 0.7413(2) 0.2145(3) 0.0166(2) 0.0290(6) Uani 1 1 d . . . . .
C00X C 0.9337(2) 0.6511(3) 0.4510(2) 0.0293(6) Uani 1 1 d . . . . .
C00Y C 0.8118(3) 0.0704(3) -0.0777(2) 0.0344(6) Uani 1 1 d . . . . .
C00Z C 0.8388(2) 0.5843(3) 0.3518(2) 0.0270(6) Uani 1 1 d . . . . .
C010 C 0.5255(3) 0.3117(3) 0.6196(2) 0.0322(6) Uani 1 1 d . . . . .
C011 C 0.9084(2) 0.6428(3) 0.2743(2) 0.0301(6) Uani 1 1 d . . . . .
C012 C 1.0205(3) 0.6609(3) 0.1039(3) 0.0421(8) Uani 1 1 d . . . . .
H012 H 1.089677 0.665837 0.123602 0.051 Uiso 1 1 calc R . . . .
C013 C 0.9689(3) 0.6744(3) 0.5361(2) 0.0321(6) Uani 1 1 d . . . . .
C014 C 0.5586(3) 0.9138(3) -0.2130(3) 0.0428(8) Uani 1 1 d . . . . .
H014 H 0.552029 0.985679 -0.269090 0.051 Uiso 1 1 calc R . . . .
C015 C 0.5994(3) 0.8103(3) -0.2294(3) 0.0409(7) Uani 1 1 d . . . . .
H015 H 0.621382 0.810802 -0.295652 0.049 Uiso 1 1 calc R . . . .
C016 C 0.5265(3) 0.9133(3) -0.1126(3) 0.0422(8) Uani 1 1 d . . . . .
H016 H 0.499705 0.985086 -0.104034 0.051 Uiso 1 1 calc R . . . .
C017 C 0.5335(3) 0.8106(3) -0.0277(3) 0.0373(7) Uani 1 1 d . . . . .
H017 H 0.511388 0.811177 0.038123 0.045 Uiso 1 1 calc R . . . .
C018 C 0.4335(3) 0.2440(3) 0.5101(3) 0.0429(8) Uani 1 1 d . . . . .
H018 H 0.424387 0.239649 0.446201 0.052 Uiso 1 1 calc R . . . .
C019 C 0.8141(3) -0.0183(3) 0.4849(3) 0.0427(8) Uani 1 1 d . . . . .
H01G H 0.847652 -0.066769 0.547850 0.051 Uiso 0.4 1 calc R . P A 2
H019 H 0.855522 -0.067265 0.543422 0.051 Uiso 0.6 1 calc R . P A 1
C01A C 0.7164(3) 0.0580(3) 0.4838(3) 0.0451(8) Uani 1 1 d . . . . .
H01I H 0.683988 0.066537 0.544660 0.054 Uiso 0.6 1 calc R . P A 1
H01L H 0.676400 0.071953 0.539943 0.054 Uiso 0.4 1 calc R . P A 2
C01B C 0.8815(4) -0.0369(4) -0.0818(3) 0.0586(12) Uani 1 1 d . . . . .
H01M H 0.918195 -0.098597 -0.025841 0.070 Uiso 1 1 calc R . . . .
C01C C 0.3714(3) 0.1897(3) 0.5967(4) 0.0490(9) Uani 1 1 d . . . . .
H01C H 0.318840 0.147745 0.591057 0.059 Uiso 1 1 calc R . . . .
C01D C 0.9984(3) 0.6612(4) 0.0047(3) 0.0487(9) Uani 1 1 d . . . . .
H01D H 1.053416 0.666081 -0.047810 0.058 Uiso 1 1 calc R . . . .
C01E C 0.4616(3) 0.2564(3) 0.7066(3) 0.0463(9) Uani 1 1 d . . . . .
H01E H 0.470176 0.260194 0.770880 0.056 Uiso 1 1 calc R . . . .
C01F C 0.3848(3) 0.1955(3) 0.6931(3) 0.0488(9) Uani 1 1 d . . . . .
H01F H 0.340910 0.157268 0.749786 0.059 Uiso 1 1 calc R . . . .
C01G C 0.8179(4) 0.0612(4) -0.2512(3) 0.0526(10) Uani 1 1 d . . . . .
H01N H 0.809728 0.074052 -0.320601 0.063 Uiso 1 1 calc R . . . .
C01H C 1.0649(3) 0.7390(4) 0.6406(4) 0.0539(10) Uani 1 1 d . . . . .
H01H H 1.113845 0.768455 0.667347 0.065 Uiso 0.5 1 calc R . P B 1
H01A H 1.115924 0.774881 0.657706 0.065 Uiso 0.5 1 calc R . P B 2
C01I C 0.8853(4) -0.0332(4) -0.1868(3) 0.0597(11) Uani 1 1 d . . . . .
H01O H 0.930353 -0.091131 -0.208035 0.072 Uiso 1 1 calc R . . . .
C01J C 0.9865(4) 0.6822(4) 0.7032(3) 0.0541(10) Uani 1 1 d . . . . .
H01J H 0.970547 0.673612 0.772280 0.065 Uiso 0.5 1 calc R . P B 1
H01B H 0.983334 0.667360 0.774073 0.065 Uiso 0.5 1 calc R . P B 2
C01K C 0.8920(4) 0.6539(5) -0.0063(3) 0.0636(12) Uani 1 1 d . . . . .
H01K H 0.865432 0.651650 -0.065734 0.076 Uiso 1 1 calc R . . . .
S0AA S 0.8971(4) 0.6402(6) 0.6512(4) 0.0408(8) Uani 0.5 1 d . . P B 2
C0AA C 1.0522(14) 0.7317(17) 0.5353(17) 0.037(3) Uani 0.5 1 d . . P B 2
H0AA H 1.097023 0.763337 0.476899 0.044 Uiso 0.5 1 calc R . P B 2
C0 C 0.8426(14) -0.0107(19) 0.3813(16) 0.053(5) Uani 0.6 1 d . . P A 1
H0 H 0.905950 -0.057327 0.363828 0.064 Uiso 0.6 1 calc R . P A 1
C04A C 0.6866(11) 0.1160(13) 0.3691(14) 0.027(3) Uani 0.4 1 d . U P A 2
H04A H 0.622452 0.173091 0.344170 0.033 Uiso 0.4 1 calc R . 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
S01 C00X 1.732(3) . ?
S01 C011 1.734(3) . ?
S02 C00R 1.737(3) . ?
S02 C00T 1.738(3) . ?
S03 C00Y 1.698(3) . ?
S03 C01G 1.689(4) . ?
S04 C00O 1.724(4) . ?
S04 C01A 1.646(5) . ?
S05 C00V 1.700(3) . ?
S05 C01K 1.711(4) . ?
S006 C013 1.746(5) . ?
S006 C01H 1.541(7) . ?
C007 C013 1.41(2) . ?
C007 C01J 1.52(3) . ?
S008 C00O 1.692(6) . ?
S008 C019 1.600(7) . ?
N00B C00K 1.336(4) . ?
N00B C00Z 1.385(4) . ?
N00C C00M 1.330(4) . ?
N00C C00Q 1.392(4) . ?
N00D C00M 1.349(4) . ?
N00D C00W 1.390(4) . ?
N00E C00K 1.350(4) . ?
N00E C00P 1.375(4) . ?
N00F C00J 1.335(4) . ?
N00F C00N 1.382(4) . ?
N00G C00J 1.341(4) . ?
N00G C00L 1.384(4) . ?
N00H C00S 1.374(4) . ?
N00H C00U 1.341(4) . ?
N00I C00U 1.336(4) . ?
N00I C010 1.379(4) . ?
C00J C00M 1.461(4) . ?
C00K C00U 1.461(4) . ?
C00L C00N 1.406(4) . ?
C00L C017 1.401(4) . ?
C00N C015 1.395(4) . ?
C00O C00R 1.444(4) . ?
C00O C0 1.419(18) . ?
C00O C04A 1.378(15) . ?
C00P C00X 1.381(4) . ?
C00P C00Z 1.415(4) . ?
C00Q C00R 1.385(4) . ?
C00Q C00W 1.418(4) . ?
C00S C010 1.399(5) . ?
C00S C018 1.411(5) . ?
C00T C00W 1.374(4) . ?
C00T C00Y 1.442(4) . ?
C00V C011 1.448(4) . ?
C00V C012 1.403(4) . ?
C00X C013 1.444(4) . ?
C00Y C01B 1.436(5) . ?
C00Z C011 1.370(4) . ?
C010 C01E 1.391(4) . ?
C012 C01D 1.431(5) . ?
C013 S0AA 1.690(6) . ?
C013 C0AA 1.349(13) . ?
C014 C015 1.371(5) . ?
C014 C016 1.408(5) . ?
C016 C017 1.363(5) . ?
C018 C01C 1.371(5) . ?
C019 C01A 1.348(5) . ?
C019 C0 1.42(2) . ?
C01A C04A 1.527(17) . ?
C01B C01I 1.441(5) . ?
C01C C01F 1.398(6) . ?
C01D C01K 1.342(6) . ?
C01E C01F 1.384(6) . ?
C01G C01I 1.339(6) . ?
C01H C01J 1.342(6) . ?
C01H C0AA 1.53(2) . ?
C01J S0AA 1.631(7) . ?

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
C00X S01 C011 94.73(14) . . ?
C00R S02 C00T 95.12(14) . . ?
C01G S03 C00Y 92.71(19) . . ?
C01A S04 C00O 91.5(2) . . ?
C00V S05 C01K 92.65(18) . . ?
C01H S006 C013 93.4(3) . . ?
C013 C007 C01J 110.1(17) . . ?
C019 S008 C00O 92.6(3) . . ?
C00K N00B C00Z 104.3(2) . . ?
C00M N00C C00Q 104.4(2) . . ?
C00M N00D C00W 105.0(2) . . ?
C00K N00E C00P 104.9(2) . . ?
C00J N00F C00N 105.7(2) . . ?
C00J N00G C00L 105.9(2) . . ?
C00U N00H C00S 106.1(2) . . ?
C00U N00I C010 105.7(3) . . ?
N00F C00J N00G 113.4(3) . . ?
N00F C00J C00M 123.5(3) . . ?
N00G C00J C00M 123.0(3) . . ?
N00B C00K N00E 115.0(2) . . ?
N00B C00K C00U 122.6(3) . . ?
N00E C00K C00U 122.4(3) . . ?
N00G C00L C00N 107.1(3) . . ?
N00G C00L C017 132.1(3) . . ?
C017 C00L C00N 120.8(3) . . ?
N00C C00M N00D 115.2(3) . . ?
N00C C00M C00J 123.0(3) . . ?
N00D C00M C00J 121.7(3) . . ?
N00F C00N C00L 107.9(3) . . ?
N00F C00N C015 131.3(3) . . ?
C015 C00N C00L 120.8(3) . . ?
C00R C00O S04 120.7(2) . . ?
C00R C00O S008 121.5(3) . . ?
C0 C00O S04 108.6(8) . . ?
C0 C00O C00R 130.6(8) . . ?
C04A C00O S008 110.6(7) . . ?
C04A C00O C00R 127.9(7) . . ?
N00E C00P C00X 138.2(3) . . ?
N00E C00P C00Z 107.5(3) . . ?
C00X C00P C00Z 114.3(3) . . ?
N00C C00Q C00W 108.5(2) . . ?
C00R C00Q N00C 137.7(3) . . ?
C00R C00Q C00W 113.7(3) . . ?
C00O C00R S02 121.5(2) . . ?
C00Q C00R S02 108.1(2) . . ?
C00Q C00R C00O 130.3(3) . . ?
N00H C00S C010 107.4(3) . . ?
N00H C00S C018 131.5(3) . . ?
C010 C00S C018 121.1(3) . . ?
C00W C00T S02 107.7(2) . . ?
C00W C00T C00Y 130.8(3) . . ?
C00Y C00T S02 121.5(2) . . ?
N00H C00U C00K 123.8(3) . . ?
N00I C00U N00H 113.0(3) . . ?
N00I C00U C00K 123.2(3) . . ?
C011 C00V S05 120.2(2) . . ?
C012 C00V S05 111.6(2) . . ?
C012 C00V C011 128.2(3) . . ?
N00D C00W C00Q 106.9(3) . . ?
C00T C00W N00D 137.7(3) . . ?
C00T C00W C00Q 115.3(3) . . ?
C00P C00X S01 108.1(2) . . ?
C00P C00X C013 129.3(3) . . ?
C013 C00X S01 122.6(2) . . ?
C00T C00Y S03 120.6(2) . . ?
C01B C00Y S03 111.4(2) . . ?
C01B C00Y C00T 127.8(3) . . ?
N00B C00Z C00P 108.3(2) . . ?
C011 C00Z N00B 137.2(3) . . ?
C011 C00Z C00P 114.5(3) . . ?
N00I C010 C00S 107.8(3) . . ?
N00I C010 C01E 130.7(3) . . ?
C01E C010 C00S 121.5(3) . . ?
C00V C011 S01 121.7(2) . . ?
C00Z C011 S01 108.4(2) . . ?
C00Z C011 C00V 129.8(3) . . ?
C00V C012 C01D 109.9(3) . . ?
C007 C013 S006 108.8(12) . . ?
C007 C013 C00X 127.3(12) . . ?
C00X C013 S006 123.8(3) . . ?
C00X C013 S0AA 121.1(3) . . ?
C0AA C013 C00X 127.7(10) . . ?
C0AA C013 S0AA 111.1(10) . . ?
C015 C014 C016 121.2(3) . . ?
C014 C015 C00N 117.8(3) . . ?
C017 C016 C014 122.0(3) . . ?
C016 C017 C00L 117.5(3) . . ?
C01C C018 C00S 116.7(4) . . ?
C01A C019 S008 120.3(3) . . ?
C01A C019 C0 108.1(7) . . ?
C019 C01A S04 117.7(3) . . ?
C019 C01A C04A 104.1(5) . . ?
C00Y C01B C01I 108.7(3) . . ?
C018 C01C C01F 122.0(4) . . ?
C01K C01D C012 114.5(3) . . ?
C01F C01E C010 116.9(4) . . ?
C01E C01F C01C 121.8(3) . . ?
C01I C01G S03 113.0(3) . . ?
C01J C01H S006 120.4(4) . . ?
C01J C01H C0AA 105.1(6) . . ?
C01G C01I C01B 113.9(4) . . ?
C01H C01J C007 107.1(9) . . ?
C01H C01J S0AA 118.0(4) . . ?
C01D C01K S05 111.2(3) . . ?
C01J S0AA C013 92.4(3) . . ?
C013 C0AA C01H 112.6(12) . . ?
C019 C0 C00O 114.0(11) . . ?
C00O C04A C01A 112.3(9) . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 8.269
_oxdiff_exptl_absorpt_empirical_full_min 0.293
_exptl_crystal_recrystallization_method 'Slow evaporation'
