# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2242745'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
;Fujian Institute of Research on the Structure of Matter,  Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2022-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        '[Co(TBT)2]n'
_chemical_formula_moiety         'C24 H16 Co S6, 2(C9 H17 N2)'
_chemical_formula_sum            'C42 H50 Co N4 S6'
_chemical_formula_weight         862.22
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   16.9834(3)
_cell_length_b                   16.3415(2)
_cell_length_c                   17.0437(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.574(3)
_cell_angle_gamma                90
_cell_volume                     4230.50(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36308
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.5430
_cell_measurement_theta_min      2.6480
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.3536
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1816.8299
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62691
_diffrn_reflns_theta_full        27.5554
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.41
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9866
_diffrn_measured_fraction_theta_max 0.9866
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     87.00 112.00   0.50    0.13    --   73.53 131.00  58.00   50
  2  ω     73.00 110.00   0.50    0.13    --   73.53 138.00-126.00   74
  3  ω    104.00 136.00   0.50    0.13    --   73.53 125.00-180.00   64
  4  ω     53.00 147.00   0.50    0.13    --   73.53  77.00-120.00  188
  5  ω      5.00  70.00   0.50    0.13    --   73.53 -38.00-180.00  130
  6  ω      2.00  96.00   0.50    0.13    --   73.53 -77.00   0.00  188
  7  ω      4.00  82.00   0.50    0.13    --   73.53 -57.00 150.00  156
  8  ω      1.00  92.00   0.50    0.13    --   73.53 -77.00 150.00  182
  9  ω     54.00 118.00   0.50    0.13    --   73.53-138.00 172.00  128
 10  ω     25.00  62.00   0.50    0.13    --   73.53-131.00 -12.00   74
 11  ω     66.00 116.00   0.50    0.13    --   73.53-131.00 -12.00  100
 12  ω     38.00 105.00   0.50    0.13    --   73.53 -99.00   0.00  134
 13  ω      1.00  33.00   0.50    0.13    --   73.53 -99.00   0.00   64
 14  ω     -8.00  21.00   0.50    0.05    --   -0.62  38.00-180.00   58
 15  ω     12.00  38.00   0.50    0.05    --   -0.62  38.00-150.00   52
 16  ω     43.00  69.00   0.50    0.05    --   -0.62  38.00-180.00   52
 17  ω    -15.00  72.00   0.50    0.05    --   -0.62  57.00   0.00  174
 18  ω    -90.00 -32.00   0.50    0.13    --  -74.78  77.00 -30.00  116
 19  ω   -111.00 -71.00   0.50    0.13    --  -74.78 138.00-126.00   80
 20  ω    -92.00 -29.00   0.50    0.13    --  -74.78 131.00  58.00  126
 21  ω    -86.00 -61.00   0.50    0.13    --  -74.78 -38.00-150.00   50
 22  ω   -148.00-104.00   0.50    0.13    --  -74.78 -38.00-150.00   88
 23  ω    -74.00  11.00   0.50    0.05    --   -0.62 -38.00-150.00  170
 24  ω   -144.00 -65.00   0.50    0.13    --  -74.78 -57.00   0.00  158
 25  ω   -137.00-112.00   0.50    0.13    --  -74.78 -99.00 -60.00   50
 26  ω   -139.00 -84.00   0.50    0.13    --  -74.78-125.00 -60.00  110
 27  ω   -101.00 -76.00   0.50    0.13    --  -74.78-131.00 -12.00   50
 28  ω   -115.00 -79.00   0.50    0.13    --  -74.78-138.00 172.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0208472000
_diffrn_orient_matrix_UB_12      -0.0755295000
_diffrn_orient_matrix_UB_13      0.0334446000
_diffrn_orient_matrix_UB_21      -0.0450216000
_diffrn_orient_matrix_UB_22      -0.0317150000
_diffrn_orient_matrix_UB_23      -0.0804186000
_diffrn_orient_matrix_UB_31      0.0729001000
_diffrn_orient_matrix_UB_32      0.0019687000
_diffrn_orient_matrix_UB_33      -0.0116398000
_diffrn_oxdiff_digest_frames     
;
0140580ec85c71b66a45bbe8b3eef4e3f502938696e
;
_diffrn_oxdiff_digest_hkl        
;
0109102c8dc95e743887d5df9b8081a7409218
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -22
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -11
_reflns_number_gt                8941
_reflns_number_total             9638
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.4089
_refine_diff_density_min         -0.6792
_refine_diff_density_rms         0.0733
_refine_ls_d_res_high            0.7682
_refine_ls_d_res_low             14.4732
_refine_ls_goodness_of_fit_ref   1.0518
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    82
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.0518
_refine_ls_shift/su_max          0.0018
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+5.4342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0779
_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 Secondary CH2 refined with riding coordinates:
 C00Z(H00d,H00e), C013(H01a,H01c), C015(H01d,H01e), C01A(H01t,H01u), C01C(H01v,
 H01w), C01E(H01x,H01y)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W),
 C00X(H00X), C010(H010), C012(H012), C014(H014), C018(H018), C01B(H01B),
 C01D(H01i), C01F(H01j)
2.c Idealised Me refined as rotating group:
 C00U(H00a,H00b,H00c), C016(H01n,H01o,H01p), C017(H01f,H01g,H01h), C019(H01q,
 H01r,H01s), C01G(H01k,H01l,H01m), C01H(H01z,H,Ha)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Co01 Co 0.240841(17) 0.849685(15) 0.492298(16) 0.01926(6) Uani 1.000000 .
S002 S 0.33253(3) 0.87528(3) 0.42957(3) 0.01754(9) Uani 1.000000 .
S003 S 0.16473(3) 0.72880(3) 0.44184(3) 0.01742(9) Uani 1.000000 .
S004 S 0.56938(3) 0.57442(3) 0.43177(3) 0.01684(9) Uani 1.000000 .
S005 S 0.17944(3) 0.33407(3) 0.85724(3) 0.01848(9) Uani 1.000000 .
S006 S 0.34489(3) 0.46593(3) 0.03481(3) 0.01809(9) Uani 1.000000 .
S007 S -0.03609(3) 0.65342(3) 0.67249(3) 0.02662(11) Uani 1.000000 .
N008 N 0.21744(10) 0.71460(10) 0.17196(11) 0.0217(3) Uani 1.000000 .
N009 N 0.39199(11) 0.59599(10) 0.79916(11) 0.0221(3) Uani 1.000000 .
N00A N 0.12780(10) 0.61225(9) 0.12549(10) 0.0190(3) Uani 1.000000 .
N00B N 0.29439(11) 0.50333(10) 0.73203(11) 0.0236(3) Uani 1.000000 .
C00C C 0.50195(11) 0.54470(11) 0.32076(11) 0.0162(3) Uani 1.000000 .
C00D C 0.40237(11) 0.49321(11) 0.14572(11) 0.0158(3) Uani 1.000000 .
C00E C 0.40307(12) 0.79281(11) 0.44036(11) 0.0169(3) Uani 1.000000 .
C00F C 0.50979(11) 0.66064(11) 0.44102(11) 0.0165(3) Uani 1.000000 .
C00G C 0.09209(13) 0.56891(12) 0.81032(13) 0.0230(4) Uani 1.000000 .
H00G H 0.11068(13) 0.62090(12) 0.83727(13) 0.0276(5) Uiso 1.000000 R
C00H C 0.13980(12) 0.68608(11) 0.16277(12) 0.0183(3) Uani 1.000000 .
C00I C 0.50496(12) 0.58839(11) 0.25185(12) 0.0196(4) Uani 1.000000 .
H00I H 0.54068(12) 0.63593(11) 0.26381(12) 0.0235(4) Uiso 1.000000 R
C00J C 0.33634(12) 0.56794(12) 0.71998(13) 0.0218(4) Uani 1.000000 .
C00K C 0.39242(12) 0.71517(11) 0.46874(12) 0.0198(4) Uani 1.000000 .
H00K H 0.34856(12) 0.70686(11) 0.48812(12) 0.0238(4) Uiso 1.000000 R
C00L C 0.10883(11) 0.71003(11) 0.50573(11) 0.0175(3) Uani 1.000000 .
C00M C 0.44487(12) 0.65022(11) 0.46900(12) 0.0191(4) Uani 1.000000 .
H00M H 0.43652(12) 0.59794(11) 0.48849(12) 0.0229(4) Uiso 1.000000 R
C00N C 0.45622(12) 0.56275(11) 0.16630(12) 0.0201(4) Uani 1.000000 .
H00N H 0.45926(12) 0.59307(11) 0.12017(12) 0.0241(4) Uiso 1.000000 R
C00O C 0.44757(12) 0.47642(11) 0.30127(12) 0.0198(4) Uani 1.000000 .
H00O H 0.44409(12) 0.44673(11) 0.34753(12) 0.0237(4) Uiso 1.000000 R
C00P C 0.52395(13) 0.73839(12) 0.41646(13) 0.0218(4) Uani 1.000000 .
H00P H 0.56960(13) 0.74681(12) 0.39956(13) 0.0262(5) Uiso 1.000000 R
C00Q C 0.03752(12) 0.41659(12) 0.73308(12) 0.0210(4) Uani 1.000000 .
H00Q H 0.01789(12) 0.36469(12) 0.70632(12) 0.0252(4) Uiso 1.000000 R
C00R C 0.01794(12) 0.56312(12) 0.72989(13) 0.0223(4) Uani 1.000000 .
C00S C 0.39821(12) 0.45098(11) 0.21500(12) 0.0196(4) Uani 1.000000 .
H00S H 0.36123(12) 0.40433(11) 0.20307(12) 0.0235(4) Uiso 1.000000 R
C00T C 0.08799(13) 0.77096(12) 0.55081(13) 0.0232(4) Uani 1.000000 .
H00T H 0.10220(13) 0.82632(12) 0.54577(13) 0.0278(5) Uiso 1.000000 R
C00U C 0.07858(13) 0.72833(12) 0.18947(13) 0.0248(4) Uani 1.000000 .
H00a H 0.1026(5) 0.7271(8) 0.25353(15) 0.0373(6) Uiso 1.000000 GR
H00b H 0.0712(8) 0.7853(3) 0.1694(9) 0.0373(6) Uiso 1.000000 GR
H00c H 0.0214(3) 0.7006(6) 0.1632(8) 0.0373(6) Uiso 1.000000 GR
C00V C 0.13922(12) 0.49929(12) 0.85159(12) 0.0215(4) Uani 1.000000 .
H00V H 0.18894(12) 0.50420(12) 0.90723(12) 0.0259(4) Uiso 1.000000 R
C00W C 0.04686(13) 0.75193(12) 0.60282(13) 0.0246(4) Uani 1.000000 .
H00W H 0.03505(13) 0.79435(12) 0.63419(13) 0.0296(5) Uiso 1.000000 R
C00X C 0.47168(13) 0.80372(11) 0.41652(13) 0.0220(4) Uani 1.000000 .
H00X H 0.48243(13) 0.85659(11) 0.40022(13) 0.0264(5) Uiso 1.000000 R
C00Y C 0.11489(12) 0.42191(11) 0.81279(12) 0.0180(3) Uani 1.000000 .
C00Z C 0.25841(13) 0.79239(12) 0.21289(13) 0.0246(4) Uani 1.000000 .
H00d H 0.24147(13) 0.80539(12) 0.26003(13) 0.0295(5) Uiso 1.000000 R
H00e H 0.32320(13) 0.78599(12) 0.24033(13) 0.0295(5) Uiso 1.000000 R
C010 C 0.38599(14) 0.54727(13) 0.86268(13) 0.0264(4) Uani 1.000000 .
H010 H 0.41887(14) 0.55346(13) 0.92438(13) 0.0317(5) Uiso 1.000000 R
C011 C 0.02267(12) 0.67245(12) 0.60998(12) 0.0216(4) Uani 1.000000 .
C012 C 0.32528(14) 0.48979(13) 0.82114(13) 0.0274(4) Uani 1.000000 .
H012 H 0.30689(14) 0.44772(13) 0.84775(13) 0.0329(5) Uiso 1.000000 R
C013 C 0.27775(13) 0.94212(12) 0.19556(13) 0.0242(4) Uani 1.000000 .
H01a H 0.26010(13) 0.95418(12) 0.24240(13) 0.0290(5) Uiso 1.000000 R
H01c H 0.34229(13) 0.93367(12) 0.22374(13) 0.0290(5) Uiso 1.000000 R
C014 C -0.01039(12) 0.48625(13) 0.69315(12) 0.0232(4) Uani 1.000000 .
H014 H -0.06316(12) 0.48134(13) 0.64009(12) 0.0279(5) Uiso 1.000000 R
C015 C 0.23250(12) 0.86344(12) 0.14881(13) 0.0223(4) Uani 1.000000 .
H01d H 0.24944(12) 0.85114(12) 0.10153(13) 0.0267(5) Uiso 1.000000 R
H01e H 0.16785(12) 0.87090(12) 0.12169(13) 0.0267(5) Uiso 1.000000 R
C016 C 0.32360(14) 0.60307(13) 0.63497(13) 0.0264(4) Uani 1.000000 .
H01n H 0.2733(6) 0.6406(7) 0.6132(5) 0.0397(6) Uiso 1.000000 GR
H01o H 0.3767(4) 0.6329(8) 0.6430(2) 0.0397(6) Uiso 1.000000 GR
H01p H 0.3123(10) 0.55887(15) 0.5924(3) 0.0397(6) Uiso 1.000000 GR
C017 C 0.05299(12) 0.55783(11) 0.10750(13) 0.0223(4) Uani 1.000000 .
H01f H 0.0494(6) 0.5465(7) 0.1623(2) 0.0334(6) Uiso 1.000000 GR
H01g H -0.00153(16) 0.5843(4) 0.0658(7) 0.0334(6) Uiso 1.000000 GR
H01h H 0.0611(5) 0.5064(4) 0.0824(9) 0.0334(6) Uiso 1.000000 GR
C018 C 0.08500(13) 0.62976(12) 0.51434(13) 0.0235(4) Uani 1.000000 .
H018 H 0.09855(13) 0.58689(12) 0.48472(13) 0.0282(5) Uiso 1.000000 R
C019 C 0.44881(14) 0.66790(12) 0.81783(14) 0.0276(4) Uani 1.000000 .
H01q H 0.5027(5) 0.6531(3) 0.8135(10) 0.0414(6) Uiso 1.000000 GR
H01r H 0.4177(4) 0.7111(4) 0.7753(6) 0.0414(6) Uiso 1.000000 GR
H01s H 0.4641(8) 0.6876(6) 0.8772(4) 0.0414(6) Uiso 1.000000 GR
C01A C 0.25370(13) 0.36822(13) 0.65708(14) 0.0278(4) Uani 1.000000 .
H01t H 0.30414(13) 0.37085(13) 0.64285(14) 0.0334(5) Uiso 1.000000 R
H01u H 0.27366(13) 0.34022(13) 0.71432(14) 0.0334(5) Uiso 1.000000 R
C01B C 0.04222(13) 0.61098(12) 0.56480(14) 0.0252(4) Uani 1.000000 .
H01B H 0.02616(13) 0.55597(12) 0.56860(14) 0.0303(5) Uiso 1.000000 R
C01C C 0.22414(13) 0.45425(13) 0.66397(14) 0.0277(4) Uani 1.000000 .
H01v H 0.17330(13) 0.45127(13) 0.67753(14) 0.0332(5) Uiso 1.000000 R
H01w H 0.20429(13) 0.48198(13) 0.60660(14) 0.0332(5) Uiso 1.000000 R
C01D C 0.19880(14) 0.59399(12) 0.10945(15) 0.0298(5) Uani 1.000000 .
H01i H 0.20670(14) 0.54561(12) 0.08287(15) 0.0357(5) Uiso 1.000000 R
C01E C 0.17960(14) 0.31930(14) 0.58676(16) 0.0351(5) Uani 1.000000 .
H01x H 0.12973(14) 0.31612(14) 0.60181(16) 0.0421(6) Uiso 1.000000 R
H01y H 0.15879(14) 0.34836(14) 0.53001(16) 0.0421(6) Uiso 1.000000 R
C01F C 0.25449(15) 0.65777(13) 0.13865(17) 0.0328(5) Uani 1.000000 .
H01j H 0.30931(15) 0.66276(13) 0.13668(17) 0.0393(6) Uiso 1.000000 R
C01G C 0.25551(16) 1.01480(14) 0.13461(17) 0.0418(6) Uani 1.000000 .
H01k H 0.2714(11) 1.0028(4) 0.0872(7) 0.0627(9) Uiso 1.000000 GR
H01l H 0.1922(3) 1.0260(7) 0.1097(10) 0.0627(9) Uiso 1.000000 GR
H01m H 0.2884(9) 1.0628(3) 0.1674(3) 0.0627(9) Uiso 1.000000 GR
C01H C 0.20735(18) 0.23306(16) 0.5765(2) 0.0496(7) Uani 1.000000 .
H01z H 0.1565(4) 0.2033(4) 0.5329(10) 0.0744(10) Uiso 1.000000 GR
H H 0.2536(10) 0.23575(17) 0.5571(13) 0.0744(10) Uiso 1.000000 GR
Ha H 0.2299(13) 0.2045(4) 0.6330(4) 0.0744(10) Uiso 1.000000 GR


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
Co01 S002 2.2874(5) . ?
Co01 S003 2.3061(5) . ?
Co01 S005 2.3168(5) 2_556 ?
Co01 S006 2.3109(5) 2 ?
S002 C00E 1.7575(18) . ?
S003 C00L 1.7626(18) . ?
S004 C00C 1.7857(18) . ?
S004 C00F 1.7825(18) . ?
S005 C00Y 1.7588(19) . ?
S006 C00D 1.7533(18) . ?
S007 C00R 1.781(2) . ?
S007 C011 1.7830(19) . ?
N008 C00H 1.340(2) . ?
N008 C00Z 1.467(2) . ?
N008 C01F 1.379(3) . ?
N009 C00J 1.336(3) . ?
N009 C010 1.384(2) . ?
N009 C019 1.462(3) . ?
N00A C00H 1.336(2) . ?
N00A C017 1.467(2) . ?
N00A C01D 1.383(2) . ?
N00B C00J 1.340(2) . ?
N00B C012 1.385(3) . ?
N00B C01C 1.475(3) . ?
C00C C00I 1.395(2) . ?
C00C C00O 1.391(2) . ?
C00D C00N 1.401(2) . ?
C00D C00S 1.397(2) . ?
C00E C00K 1.398(2) . ?
C00E C00X 1.406(2) . ?
C00F C00M 1.394(2) . ?
C00F C00P 1.392(3) . ?
C00G H00G 0.9500 . ?
C00G C00R 1.389(3) . ?
C00G C00V 1.388(3) . ?
C00H C00U 1.479(3) . ?
C00I H00I 0.9500 . ?
C00I C00N 1.381(3) . ?
C00J C016 1.482(3) . ?
C00K H00K 0.9500 . ?
C00K C00M 1.384(3) . ?
C00L C00T 1.396(3) . ?
C00L C018 1.400(3) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00S 1.391(3) . ?
C00P H00P 0.9500 . ?
C00P C00X 1.389(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Y 1.408(3) . ?
C00Q C014 1.388(3) . ?
C00R C014 1.390(3) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00W 1.387(3) . ?
C00U H00a 0.9800 . ?
C00U H00b 0.9800 . ?
C00U H00c 0.9800 . ?
C00V H00V 0.9500 . ?
C00V C00Y 1.401(3) . ?
C00W H00W 0.9500 . ?
C00W C011 1.384(3) . ?
C00X H00X 0.9500 . ?
C00Z H00d 0.9900 . ?
C00Z H00e 0.9900 . ?
C00Z C015 1.518(3) . ?
C010 H010 0.9500 . ?
C010 C012 1.339(3) . ?
C011 C01B 1.393(3) . ?
C012 H012 0.9500 . ?
C013 H01a 0.9900 . ?
C013 H01c 0.9900 . ?
C013 C015 1.527(3) . ?
C013 C01G 1.510(3) . ?
C014 H014 0.9500 . ?
C015 H01d 0.9900 . ?
C015 H01e 0.9900 . ?
C016 H01n 0.9800 . ?
C016 H01o 0.9800 . ?
C016 H01p 0.9800 . ?
C017 H01f 0.9800 . ?
C017 H01g 0.9800 . ?
C017 H01h 0.9800 . ?
C018 H018 0.9500 . ?
C018 C01B 1.386(3) . ?
C019 H01q 0.9800 . ?
C019 H01r 0.9800 . ?
C019 H01s 0.9800 . ?
C01A H01t 0.9900 . ?
C01A H01u 0.9900 . ?
C01A C01C 1.515(3) . ?
C01A C01E 1.520(3) . ?
C01B H01B 0.9500 . ?
C01C H01v 0.9900 . ?
C01C H01w 0.9900 . ?
C01D H01i 0.9500 . ?
C01D C01F 1.344(3) . ?
C01E H01x 0.9900 . ?
C01E H01y 0.9900 . ?
C01E C01H 1.521(3) . ?
C01F H01j 0.9500 . ?
C01G H01k 0.9800 . ?
C01G H01l 0.9800 . ?
C01G H01m 0.9800 . ?
C01H H01z 0.9800 . ?
C01H H 0.9800 . ?
C01H Ha 0.9800 . ?

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
S003 Co01 S002 111.562(18) . . ?
S005 Co01 S002 110.767(19) 2_556 . ?
S005 Co01 S003 105.723(18) 2_556 . ?
S006 Co01 S002 104.830(18) 2 . ?
S006 Co01 S003 115.577(19) 2 . ?
S006 Co01 S005 108.407(18) 2 2_556 ?
C00E S002 Co01 112.68(6) . . ?
C00L S003 Co01 106.60(6) . . ?
C00F S004 C00C 100.85(8) . . ?
C00Y S005 Co01 109.26(6) . 2_546 ?
C00D S006 Co01 114.94(6) . 2_545 ?
C011 S007 C00R 100.61(9) . . ?
C00Z N008 C00H 126.12(16) . . ?
C01F N008 C00H 108.91(16) . . ?
C01F N008 C00Z 124.94(17) . . ?
C010 N009 C00J 109.06(17) . . ?
C019 N009 C00J 126.54(17) . . ?
C019 N009 C010 124.37(17) . . ?
C017 N00A C00H 125.49(16) . . ?
C01D N00A C00H 109.14(16) . . ?
C01D N00A C017 125.33(16) . . ?
C012 N00B C00J 109.12(17) . . ?
C01C N00B C00J 127.34(17) . . ?
C01C N00B C012 123.51(17) . . ?
C00I C00C S004 120.35(13) . . ?
C00O C00C S004 120.93(14) . . ?
C00O C00C C00I 118.69(16) . . ?
C00N C00D S006 117.54(13) . . ?
C00S C00D S006 124.86(14) . . ?
C00S C00D C00N 117.61(16) . . ?
C00K C00E S002 122.99(14) . . ?
C00X C00E S002 119.12(14) . . ?
C00X C00E C00K 117.85(16) . . ?
C00M C00F S004 120.07(14) . . ?
C00P C00F S004 120.90(14) . . ?
C00P C00F C00M 118.95(16) . . ?
C00R C00G H00G 119.77(11) . . ?
C00V C00G H00G 119.77(11) . . ?
C00V C00G C00R 120.46(18) . . ?
N00A C00H N008 107.60(16) . . ?
C00U C00H N008 126.30(17) . . ?
C00U C00H N00A 126.10(17) . . ?
H00I C00I C00C 119.89(10) . . ?
C00N C00I C00C 120.22(16) . . ?
C00N C00I H00I 119.89(11) . . ?
N00B C00J N009 107.45(17) . . ?
C016 C00J N009 125.67(18) . . ?
C016 C00J N00B 126.88(18) . . ?
H00K C00K C00E 119.53(10) . . ?
C00M C00K C00E 120.95(16) . . ?
C00M C00K H00K 119.53(10) . . ?
C00T C00L S003 123.71(15) . . ?
C018 C00L S003 119.26(14) . . ?
C018 C00L C00T 117.02(17) . . ?
C00K C00M C00F 120.77(16) . . ?
H00M C00M C00F 119.62(10) . . ?
H00M C00M C00K 119.62(10) . . ?
C00I C00N C00D 121.74(17) . . ?
H00N C00N C00D 119.13(10) . . ?
H00N C00N C00I 119.13(11) . . ?
H00O C00O C00C 119.53(10) . . ?
C00S C00O C00C 120.95(17) . . ?
C00S C00O H00O 119.53(10) . . ?
H00P C00P C00F 119.84(10) . . ?
C00X C00P C00F 120.32(17) . . ?
C00X C00P H00P 119.84(11) . . ?
C00Y C00Q H00Q 119.61(11) . . ?
C014 C00Q H00Q 119.61(11) . . ?
C014 C00Q C00Y 120.79(18) . . ?
C00G C00R S007 120.16(15) . . ?
C014 C00R S007 120.78(15) . . ?
C014 C00R C00G 118.97(18) . . ?
C00O C00S C00D 120.76(16) . . ?
H00S C00S C00D 119.62(10) . . ?
H00S C00S C00O 119.62(10) . . ?
H00T C00T C00L 119.48(11) . . ?
C00W C00T C00L 121.05(18) . . ?
C00W C00T H00T 119.48(11) . . ?
H00a C00U C00H 109.5 . . ?
H00b C00U C00H 109.5 . . ?
H00b C00U H00a 109.5 . . ?
H00c C00U C00H 109.5 . . ?
H00c C00U H00a 109.5 . . ?
H00c C00U H00b 109.5 . . ?
H00V C00V C00G 119.36(11) . . ?
C00Y C00V C00G 121.29(17) . . ?
C00Y C00V H00V 119.36(11) . . ?
H00W C00W C00T 119.30(11) . . ?
C011 C00W C00T 121.40(18) . . ?
C011 C00W H00W 119.30(11) . . ?
C00P C00X C00E 121.02(17) . . ?
H00X C00X C00E 119.49(10) . . ?
H00X C00X C00P 119.49(11) . . ?
C00Q C00Y S005 119.87(14) . . ?
C00V C00Y S005 122.55(14) . . ?
C00V C00Y C00Q 117.52(17) . . ?
H00d C00Z N008 108.89(11) . . ?
H00e C00Z N008 108.89(10) . . ?
H00e C00Z H00d 107.7 . . ?
C015 C00Z N008 113.42(16) . . ?
C015 C00Z H00d 108.89(11) . . ?
C015 C00Z H00e 108.89(10) . . ?
H010 C010 N009 126.31(11) . . ?
C012 C010 N009 107.38(18) . . ?
C012 C010 H010 126.31(12) . . ?
C00W C011 S007 118.95(14) . . ?
C01B C011 S007 122.68(15) . . ?
C01B C011 C00W 118.32(17) . . ?
C010 C012 N00B 106.98(18) . . ?
H012 C012 N00B 126.51(11) . . ?
H012 C012 C010 126.51(12) . . ?
H01c C013 H01a 107.8 . . ?
C015 C013 H01a 108.98(11) . . ?
C015 C013 H01c 108.98(10) . . ?
C01G C013 H01a 108.98(14) . . ?
C01G C013 H01c 108.98(12) . . ?
C01G C013 C015 113.00(17) . . ?
C00R C014 C00Q 120.77(17) . . ?
H014 C014 C00Q 119.61(11) . . ?
H014 C014 C00R 119.61(11) . . ?
C013 C015 C00Z 110.64(16) . . ?
H01d C015 C00Z 109.52(11) . . ?
H01d C015 C013 109.52(11) . . ?
H01e C015 C00Z 109.52(10) . . ?
H01e C015 C013 109.52(10) . . ?
H01e C015 H01d 108.1 . . ?
H01n C016 C00J 109.5 . . ?
H01o C016 C00J 109.5 . . ?
H01o C016 H01n 109.5 . . ?
H01p C016 C00J 109.5 . . ?
H01p C016 H01n 109.5 . . ?
H01p C016 H01o 109.5 . . ?
H01f C017 N00A 109.5 . . ?
H01g C017 N00A 109.5 . . ?
H01g C017 H01f 109.5 . . ?
H01h C017 N00A 109.5 . . ?
H01h C017 H01f 109.5 . . ?
H01h C017 H01g 109.5 . . ?
H018 C018 C00L 119.03(11) . . ?
C01B C018 C00L 121.93(18) . . ?
C01B C018 H018 119.03(11) . . ?
H01q C019 N009 109.5 . . ?
H01r C019 N009 109.5 . . ?
H01r C019 H01q 109.5 . . ?
H01s C019 N009 109.5 . . ?
H01s C019 H01q 109.5 . . ?
H01s C019 H01r 109.5 . . ?
H01u C01A H01t 108.0 . . ?
C01C C01A H01t 109.37(11) . . ?
C01C C01A H01u 109.37(12) . . ?
C01E C01A H01t 109.37(12) . . ?
C01E C01A H01u 109.37(12) . . ?
C01E C01A C01C 111.29(17) . . ?
C018 C01B C011 120.27(18) . . ?
H01B C01B C011 119.87(11) . . ?
H01B C01B C018 119.87(11) . . ?
C01A C01C N00B 112.72(16) . . ?
H01v C01C N00B 109.05(10) . . ?
H01v C01C C01A 109.05(11) . . ?
H01w C01C N00B 109.05(10) . . ?
H01w C01C C01A 109.05(12) . . ?
H01w C01C H01v 107.8 . . ?
H01i C01D N00A 126.55(11) . . ?
C01F C01D N00A 106.91(17) . . ?
C01F C01D H01i 126.55(12) . . ?
H01x C01E C01A 109.02(12) . . ?
H01y C01E C01A 109.02(12) . . ?
H01y C01E H01x 107.8 . . ?
C01H C01E C01A 112.8(2) . . ?
C01H C01E H01x 109.02(14) . . ?
C01H C01E H01y 109.02(16) . . ?
C01D C01F N008 107.43(18) . . ?
H01j C01F N008 126.29(11) . . ?
H01j C01F C01D 126.29(12) . . ?
H01k C01G C013 109.5 . . ?
H01l C01G C013 109.5 . . ?
H01l C01G H01k 109.5 . . ?
H01m C01G C013 109.5 . . ?
H01m C01G H01k 109.5 . . ?
H01m C01G H01l 109.5 . . ?
H01z C01H C01E 109.5 . . ?
H C01H C01E 109.5 . . ?
H C01H H01z 109.5 . . ?
Ha C01H C01E 109.5 . . ?
Ha C01H H01z 109.5 . . ?
Ha C01H H 109.5 . . ?


_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 2.182
_oxdiff_exptl_absorpt_empirical_full_min 0.601
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2242747'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
;Fujian Institute of Research on the Structure of Matter,  Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2022-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 S12 Zn2, 4(C9 H19 N2)'
_chemical_formula_sum            'C84 H108 N8 S12 Zn2'
_chemical_formula_weight         1745.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.35023(6)
_cell_length_b                   11.35023(6)
_cell_length_c                   34.2177(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4408.19(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21229
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      60.0340
_cell_measurement_theta_min      3.5670
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            29764
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.274
_diffrn_reflns_theta_min         3.567
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00 150.00   0.50    0.22    --   76.57  57.00 -90.00  182
  2  ω     81.00 147.00   0.50    0.22    --   76.57 125.00  60.00  132
  3  ω     79.00 144.00   0.50    0.22    --   76.57 125.00 -30.00  130
  4  ω     86.00 150.00   0.50    0.22    --   76.57  96.00 -74.00  128
  5  ω    -37.00  11.00   0.50    0.06    --   -0.78  96.00 -74.00   96
  6  ω    -14.00  70.00   0.50    0.06    --   -0.78  57.00   0.00  168
  7  ω    -37.00 -11.00   0.50    0.22    --  -78.14  38.00-150.00   52
  8  ω    -79.00 -54.00   0.50    0.22    --  -78.14  96.00 -74.00   50
  9  ω    -38.00 -13.00   0.50    0.22    --  -78.14  38.00-120.00   50
 10  ω    -89.00 -20.00   0.50    0.22    --  -78.14 125.00 -60.00  138
 11  ω    -66.00 -35.00   0.50    0.22    --  -78.14  38.00  90.00   62
 12  ω    -30.00  -4.00   0.50    0.22    --  -78.14  38.00  90.00   52
 13  ω     17.00  91.00   0.50    0.22    --   76.57 -57.00 120.00  148
 14  ω     20.00  46.00   0.50    0.22    --   76.57-125.00 120.00   52
 15  ω     52.00 104.00   0.50    0.22    --   76.57-125.00 120.00  104
 16  ω     55.00 109.00   0.50    0.22    --   76.57-125.00  90.00  108
 17  ω     57.00 106.00   0.50    0.22    --   76.57 -96.00 176.00   98
 18  ω     32.00 103.00   0.50    0.22    --   76.57 -77.00  90.00  142
 19  ω     50.00  97.00   0.50    0.22    --   76.57-125.00   0.00   94
 20  ω     40.00  94.00   0.50    0.22    --   76.57-125.00 -60.00  108
 21  ω     -4.00  23.00   0.50    0.06    --   -0.78 -99.00  60.00   54
 22  ω     -8.00  17.00   0.50    0.06    --   -0.78 -99.00-150.00   50
 23  ω     -2.00  37.00   0.50    0.06    --   -0.78 -99.00  30.00   78
 24  ω    -17.00  33.00   0.50    0.06    --   -0.78 -96.00 176.00  100
 25  ω   -152.00 -55.00   0.50    0.22    --  -78.14 -57.00  90.00  194
 26  ω   -135.00 -85.00   0.50    0.22    --  -78.14 -96.00 176.00  100
 27  ω   -147.00 -95.00   0.50    0.22    --  -78.14 -99.00 -90.00  104
 28  ω   -145.00 -79.00   0.50    0.22    --  -78.14-125.00-120.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0853168000
_diffrn_orient_matrix_UB_12      0.0426919000
_diffrn_orient_matrix_UB_13      -0.0230333000
_diffrn_orient_matrix_UB_21      0.0788471000
_diffrn_orient_matrix_UB_22      0.0179745000
_diffrn_orient_matrix_UB_23      -0.0284868000
_diffrn_orient_matrix_UB_31      -0.0205225000
_diffrn_orient_matrix_UB_32      -0.1085368000
_diffrn_orient_matrix_UB_33      -0.0137730000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2247
_reflns_number_total             2505
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2505
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.161
_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)+(0.1010P)²+3.0553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1643
_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. Restrained distances
 N1-C1 = N00B-C3
 1.45 with sigma of 0.02
 C7-C6 = C6-C5 = C5-C4
 1.5 with sigma of 0.02
 C00A-C
 1.5 with sigma of 0.02
 C7-C6 \\sim C6-C5 \\sim C5-C4
 with sigma of 0.02
 N1-C4 \\sim N00B-C2
 with sigma of 0.02
 N1-C1 \\sim N00B-C3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2 \\sim C00A \\sim N00B \\sim C \\sim N1 \\sim C3 \\sim C1 \\sim C4 \\sim C5
\\sim C6 \\sim C7: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Rigid body (RIGU) restrains
 C2, C00A, N00B, C, N1, C3, C1, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: C00A(0.5) N00B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C(0.5) HA(0.5)
 HB(0.5) HC(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) N1(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
6.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C008(H008), C009(H009)
6.c Idealised Me refined as rotating group:
 C(HA,HB,HC), C2(H2A,H2B,H2C), C7(H7A,H7B,H7C)
;
_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
Zn01 Zn 0.000000 0.250000 0.625000 0.0520(2) Uani 1 4 d S T P . .
S002 S 0.16196(5) 0.32554(6) 0.65922(2) 0.0638(2) Uani 1 1 d . . . . .
S003 S 0.000000 0.750000 0.76687(3) 0.0756(3) Uani 1 2 d S T P . .
C004 C 0.1126(2) 0.4448(2) 0.68716(6) 0.0516(5) Uani 1 1 d . . . . .
C005 C 0.0432(2) 0.6349(2) 0.73453(7) 0.0603(6) Uani 1 1 d . . . . .
C006 C -0.0394(2) 0.5621(3) 0.71759(7) 0.0669(6) Uani 1 1 d . . . . .
H006 H -0.120746 0.575532 0.722268 0.080 Uiso 1 1 calc R U . . .
C007 C -0.0052(2) 0.4698(3) 0.69387(8) 0.0653(6) Uani 1 1 d . . . . .
H007 H -0.063835 0.422253 0.681863 0.078 Uiso 1 1 calc R U . . .
C008 C 0.1950(2) 0.5200(3) 0.70364(10) 0.0759(8) Uani 1 1 d . . . . .
H008 H 0.276404 0.507418 0.698756 0.091 Uiso 1 1 calc R U . . .
C009 C 0.1606(3) 0.6129(3) 0.72701(10) 0.0816(8) Uani 1 1 d . . . . .
H009 H 0.218914 0.662674 0.738152 0.098 Uiso 1 1 calc R U . . .
C00A C 0.5058(17) 0.2647(13) 0.6646(2) 0.1003(18) Uani 0.5 1 d D U P A -1
N00B N 0.4402(7) 0.1756(7) 0.67574(18) 0.0934(15) Uani 0.5 1 d D U P A -1
C3 C 0.4489(10) 0.1642(10) 0.7168(2) 0.116(2) Uani 0.5 1 d D U P A -1
H3A H 0.372190 0.181650 0.729290 0.139 Uiso 0.5 1 calc R U P A -1
H3B H 0.472803 0.083148 0.723943 0.139 Uiso 0.5 1 calc R U P A -1
C C 0.5201(12) 0.3036(10) 0.6246(3) 0.132(3) Uani 0.5 1 d D U P A -1
HA H 0.478498 0.249375 0.607065 0.198 Uiso 0.5 1 calc R U P A -1
HB H 0.604031 0.304641 0.617900 0.198 Uiso 0.5 1 calc R U P A -1
HC H 0.487371 0.382992 0.621703 0.198 Uiso 0.5 1 calc R U P A -1
C2 C 0.3668(10) 0.0987(10) 0.6538(3) 0.137(3) Uani 0.5 1 d D U P A -1
H2A H 0.336913 0.140147 0.630754 0.205 Uiso 0.5 1 calc R U P A -1
H2B H 0.300442 0.073139 0.670085 0.205 Uiso 0.5 1 calc R U P A -1
H2C H 0.412392 0.029745 0.645566 0.205 Uiso 0.5 1 calc R U P A -1
N1 N 0.5635(9) 0.3098(8) 0.6952(3) 0.1189(19) Uani 0.5 1 d D U P A -1
C1 C 0.5309(10) 0.2423(12) 0.7283(2) 0.122(3) Uani 0.5 1 d D U P A -1
H1A H 0.600452 0.200627 0.738982 0.146 Uiso 0.5 1 calc R U P A -1
H1B H 0.498605 0.294255 0.748930 0.146 Uiso 0.5 1 calc R U P A -1
C4 C 0.6375(13) 0.4130(11) 0.6909(4) 0.170(3) Uani 0.5 1 d D U P A -1
H4A H 0.718081 0.385174 0.684755 0.203 Uiso 0.5 1 calc R U P A -1
H4B H 0.641356 0.452298 0.716675 0.203 Uiso 0.5 1 calc R U P A -1
C5 C 0.6022(16) 0.5157(12) 0.6578(4) 0.187(4) Uani 0.5 1 d D U P A -1
H5A H 0.588372 0.466053 0.634434 0.225 Uiso 0.5 1 calc R U P A -1
H5B H 0.522254 0.537876 0.666714 0.225 Uiso 0.5 1 calc R U P A -1
C6 C 0.6427(16) 0.6318(14) 0.6385(5) 0.205(4) Uani 0.5 1 d D U P A -1
H6A H 0.606413 0.618863 0.612518 0.246 Uiso 0.5 1 calc R U P A -1
H6B H 0.586517 0.685127 0.651790 0.246 Uiso 0.5 1 calc R U P A -1
C7 C 0.7324(18) 0.7252(16) 0.6261(6) 0.232(7) Uani 0.5 1 d D U P A -1
H7A H 0.807851 0.709817 0.639102 0.348 Uiso 0.5 1 calc R U P A -1
H7B H 0.703669 0.803399 0.633670 0.348 Uiso 0.5 1 calc R U P A -1
H7C H 0.743222 0.722261 0.597741 0.348 Uiso 0.5 1 calc R U P A -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
Zn01 S002 2.3421(6) 15_556 ?
Zn01 S002 2.3421(6) 12_667 ?
Zn01 S002 2.3422(6) . ?
Zn01 S002 2.3421(6) 6_454 ?
S002 C004 1.749(2) . ?
S003 C005 1.781(2) . ?
S003 C005 1.781(2) 6_464 ?
C004 C007 1.386(3) . ?
C004 C008 1.386(3) . ?
C005 C006 1.377(4) . ?
C005 C009 1.380(4) . ?
C006 H006 0.9500 . ?
C006 C007 1.381(3) . ?
C007 H007 0.9500 . ?
C008 H008 0.9500 . ?
C008 C009 1.379(4) . ?
C009 H009 0.9500 . ?
C00A N00B 1.31(2) . ?
C00A C 1.448(10) . ?
C00A N1 1.337(17) . ?
N00B C3 1.414(8) . ?
N00B C2 1.420(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C1 1.345(17) . ?
C HA 0.9800 . ?
C HB 0.9800 . ?
C HC 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N1 C1 1.416(11) . ?
N1 C4 1.448(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.674(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.545(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.529(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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
S002 Zn01 S002 104.473(15) 15_556 6_454 ?
S002 Zn01 S002 104.474(15) 12_667 . ?
S002 Zn01 S002 104.474(15) 15_556 . ?
S002 Zn01 S002 120.01(3) 15_556 12_667 ?
S002 Zn01 S002 104.473(15) 6_454 12_667 ?
S002 Zn01 S002 120.01(3) 6_454 . ?
C004 S002 Zn01 107.77(7) . . ?
C005 S003 C005 103.19(15) . 6_464 ?
C007 C004 S002 123.90(18) . . ?
C008 C004 S002 118.89(19) . . ?
C008 C004 C007 117.2(2) . . ?
C006 C005 S003 121.0(2) . . ?
C006 C005 C009 118.0(2) . . ?
C009 C005 S003 120.9(2) . . ?
C005 C006 H006 119.6 . . ?
C005 C006 C007 120.8(2) . . ?
C007 C006 H006 119.6 . . ?
C004 C007 H007 119.2 . . ?
C006 C007 C004 121.6(2) . . ?
C006 C007 H007 119.2 . . ?
C004 C008 H008 119.5 . . ?
C009 C008 C004 121.1(3) . . ?
C009 C008 H008 119.5 . . ?
C005 C009 C008 121.3(3) . . ?
C005 C009 H009 119.4 . . ?
C008 C009 H009 119.4 . . ?
N00B C00A C 124.9(13) . . ?
N00B C00A N1 110.3(9) . . ?
N1 C00A C 124.7(15) . . ?
C00A N00B C3 108.6(9) . . ?
C00A N00B C2 130.8(8) . . ?
C3 N00B C2 120.6(9) . . ?
N00B C3 H3A 110.5 . . ?
N00B C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C1 C3 N00B 106.2(9) . . ?
C1 C3 H3A 110.5 . . ?
C1 C3 H3B 110.5 . . ?
C00A C HA 109.5 . . ?
C00A C HB 109.5 . . ?
C00A C HC 109.5 . . ?
HA C HB 109.5 . . ?
HA C HC 109.5 . . ?
HB C HC 109.5 . . ?
N00B C2 H2A 109.5 . . ?
N00B C2 H2B 109.5 . . ?
N00B C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C00A N1 C1 106.9(10) . . ?
C00A N1 C4 120.9(12) . . ?
C1 N1 C4 132.1(11) . . ?
C3 C1 N1 107.6(8) . . ?
C3 C1 H1A 110.2 . . ?
C3 C1 H1B 110.2 . . ?
N1 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N1 C4 H4A 107.4 . . ?
N1 C4 H4B 107.4 . . ?
N1 C4 C5 119.6(12) . . ?
H4A C4 H4B 107.0 . . ?
C5 C4 H4A 107.4 . . ?
C5 C4 H4B 107.4 . . ?
C4 C5 H5A 100.8 . . ?
C4 C5 H5B 100.8 . . ?
H5A C5 H5B 104.4 . . ?
C6 C5 C4 144.3(15) . . ?
C6 C5 H5A 100.8 . . ?
C6 C5 H5B 100.8 . . ?
C5 C6 H6A 97.6 . . ?
C5 C6 H6B 97.6 . . ?
H6A C6 H6B 103.6 . . ?
C7 C6 C5 155.2(19) . . ?
C7 C6 H6A 97.6 . . ?
C7 C6 H6B 97.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
Zn01 S002 C004 C007 13.1(2) . . . . ?
Zn01 S002 C004 C008 -166.5(2) . . . . ?
S002 C004 C007 C006 177.1(2) . . . . ?
S002 C004 C008 C009 -177.7(3) . . . . ?
S003 C005 C006 C007 -177.2(2) . . . . ?
S003 C005 C009 C008 176.5(3) . . . . ?
C004 C008 C009 C005 -0.6(5) . . . . ?
C005 S003 C005 C006 -81.3(2) 6_464 . . . ?
C005 S003 C005 C009 101.4(2) 6_464 . . . ?
C005 C006 C007 C004 1.9(4) . . . . ?
C006 C005 C009 C008 -0.8(5) . . . . ?
C007 C004 C008 C009 2.6(4) . . . . ?
C008 C004 C007 C006 -3.2(4) . . . . ?
C009 C005 C006 C007 0.2(4) . . . . ?
C00A N00B C3 C1 -6.0(12) . . . . ?
C00A N1 C1 C3 -4.0(13) . . . . ?
C00A N1 C4 C5 31.8(17) . . . . ?
N00B C00A N1 C1 0.1(14) . . . . ?
N00B C00A N1 C4 -176.9(9) . . . . ?
N00B C3 C1 N1 6.0(12) . . . . ?
C C00A N00B C3 179.7(13) . . . . ?
C C00A N00B C2 -2(2) . . . . ?
C C00A N1 C1 -176.0(13) . . . . ?
C C00A N1 C4 7(2) . . . . ?
C2 N00B C3 C1 175.3(8) . . . . ?
N1 C00A N00B C3 3.6(14) . . . . ?
N1 C00A N00B C2 -177.9(8) . . . . ?
N1 C4 C5 C6 -175.3(18) . . . . ?
C1 N1 C4 C5 -144.3(12) . . . . ?
C4 N1 C1 C3 172.5(11) . . . . ?
C4 C5 C6 C7 21(5) . . . . ?

_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 2.091
_oxdiff_exptl_absorpt_empirical_full_min 0.563
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2242746'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
;Fujian Institute of Research on the Structure of Matter,  Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2022-12-19
_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         'C24 H16 Fe S6, 2(C9 H17 N2)'
_chemical_formula_sum            'C42 H50 Fe N4 S6'
_chemical_formula_weight         859.07
_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'
Fe Fe 0.3463 0.8444 '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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.9805(8)
_cell_length_b                   16.3895(5)
_cell_length_c                   17.0828(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.751(6)
_cell_angle_gamma                90
_cell_volume                     4245.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36511
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.6630
_cell_measurement_theta_min      2.5110
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61423
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         1.404
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     85.00 146.00   0.50    0.09    --   72.80  95.00 -10.00  122
  2  ω     35.00  97.00   0.50    0.09    --   72.80 -77.00 120.00  124
  3  ω     59.00 141.00   0.50    0.09    --   72.80  19.00 120.00  164
  4  ω      2.00  91.00   0.50    0.09    --   72.80 -77.00   0.00  178
  5  ω      2.00  70.00   0.50    0.09    --   72.80 -38.00 -90.00  136
  6  ω     45.00  83.00   0.50    0.09    --   72.80 -77.00-120.00   76
  7  ω     37.00  66.00   0.50    0.09    --   72.80 -95.00-120.00   58
  8  ω      0.00 105.00   0.50    0.09    --   72.80 -99.00   0.00  210
  9  ω      8.00  34.00   0.50    0.09    --   72.80 -99.00 120.00   52
 10  ω     39.00 106.00   0.50    0.09    --   72.80 -99.00 120.00  134
 11  ω   -107.00 -30.00   0.50    0.09    --  -74.99 125.00-120.00  154
 12  ω    -96.00 -53.00   0.50    0.09    --  -74.99  95.00 -10.00   86
 13  ω    -83.00 -22.00   0.50    0.09    --  -74.99 125.00 150.00  122
 14  ω     -9.00  17.00   0.50    0.05    --   -1.09  95.00 -10.00   52
 15  ω      1.00  70.00   0.50    0.05    --   -1.09  77.00  30.00  138
 16  ω    -13.00  72.00   0.50    0.05    --   -1.09  38.00 -30.00  170
 17  ω    -50.00  -2.00   0.50    0.09    --  -74.99  57.00-180.00   96
 18  ω    -85.00 -53.00   0.50    0.09    --  -74.99  57.00-180.00   64
 19  ω    -70.00  -6.00   0.50    0.09    --  -74.99  38.00-180.00  128
 20  ω    -46.00  -5.00   0.50    0.09    --  -74.99  38.00 -90.00   82
 21  ω    -71.00  -1.00   0.50    0.09    --  -74.99  38.00 -60.00  140
 22  ω    -71.00 -15.00   0.50    0.09    --  -74.99  38.00 120.00  112
 23  ω   -119.00 -93.00   0.50    0.09    --  -74.99 -99.00   0.00   52
 24  ω   -132.00 -85.00   0.50    0.09    --  -74.99 -95.00-120.00   94
 25  ω    -26.00  26.00   0.50    0.05    --   -1.09 -95.00-120.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0459610000
_diffrn_orient_matrix_UB_12      0.0310474000
_diffrn_orient_matrix_UB_13      -0.0804934000
_diffrn_orient_matrix_UB_21      0.0109738000
_diffrn_orient_matrix_UB_22      -0.0696886000
_diffrn_orient_matrix_UB_23      -0.0348656000
_diffrn_orient_matrix_UB_31      -0.0745931000
_diffrn_orient_matrix_UB_32      -0.0293987000
_diffrn_orient_matrix_UB_33      -0.0022757000
_diffrn_oxdiff_digest_frames     
;
010cbc57d52dafd50d0adb11c0445865eb02848b88b
;
_diffrn_oxdiff_digest_hkl        
;
01923caf5f9f89f977d777c04074ee6a305467
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8869
_reflns_number_total             9629
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.082
_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)+(0.0330P)²+4.1177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0857
_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 Secondary CH2 refined with riding coordinates:
 C013(H01E,H01F), C014(H01G,H01H), C015(H01I,H01J), C01B(H01U,H01V), C01E(H01W,
 H01X), C01F(H01Y,H)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00H(H00H), C00K(H00K), C00L(H00L), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00W(H00W),
 C00X(H00X), C011(H011), C012(H012), C016(H016), C017(H017), C019(H019),
 C01C(H01K), C01D(H01D)
2.c Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C010(H01A,H01B,H01C), C018(H01O,H01P,H01Q), C01A(H01R,
 H01S,H01T), C01G(H01L,H01M,H01N), C01H(H01Z,HA,HB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Fe01 Fe 0.23981(2) 0.84766(2) 0.49204(2) 0.01754(7) Uani 1 1 d . . . . .
S002 S 0.33459(3) 0.87530(3) 0.43140(3) 0.01715(9) Uani 1 1 d . . . . .
S003 S 0.34948(3) 0.46396(3) 0.03646(3) 0.01759(9) Uani 1 1 d . . . . .
S004 S 0.57028(3) 0.57433(3) 0.43285(3) 0.01698(9) Uani 1 1 d . . . . .
S005 S 0.15985(3) 0.72682(3) 0.44000(3) 0.01707(9) Uani 1 1 d . . . . .
S006 S 0.17587(3) 0.33182(3) 0.85603(3) 0.01842(9) Uani 1 1 d . . . . .
S007 S -0.03490(3) 0.65392(3) 0.67547(3) 0.02589(11) Uani 1 1 d . . . . .
N008 N 0.21846(10) 0.71408(9) 0.17407(11) 0.0214(3) Uani 1 1 d . . . . .
N009 N 0.12898(10) 0.61177(9) 0.12682(10) 0.0190(3) Uani 1 1 d . . . . .
N00A N 0.29242(11) 0.50152(10) 0.73110(11) 0.0241(3) Uani 1 1 d . . . . .
N00B N 0.38997(11) 0.59422(10) 0.79867(11) 0.0227(3) Uani 1 1 d . . . . .
C00C C 0.40458(11) 0.49308(10) 0.14706(11) 0.0154(3) Uani 1 1 d . . . . .
C00D C 0.40416(11) 0.79251(10) 0.44059(11) 0.0162(3) Uani 1 1 d . . . . .
C00E C 0.39207(12) 0.71463(11) 0.46706(12) 0.0193(4) Uani 1 1 d . . . . .
H00E H 0.3472 0.7062 0.4850 0.023 Uiso 1 1 calc R . . . .
C00F C 0.50295(11) 0.54501(10) 0.32204(11) 0.0161(3) Uani 1 1 d . . . . .
C00G C 0.45741(12) 0.56307(11) 0.16764(12) 0.0192(4) Uani 1 1 d . . . . .
H00G H 0.4600 0.5936 0.1216 0.023 Uiso 1 1 calc R . . . .
C00H C 0.09318(13) 0.56769(11) 0.81146(13) 0.0221(4) Uani 1 1 d . . . . .
H00H H 0.1129 0.6192 0.8389 0.026 Uiso 1 1 calc R . . . .
C00I C 0.51055(12) 0.66035(10) 0.44147(11) 0.0166(3) Uani 1 1 d . . . . .
C00J C 0.10580(11) 0.70819(11) 0.50538(11) 0.0174(3) Uani 1 1 d . . . . .
C00K C 0.44444(12) 0.64955(11) 0.46762(12) 0.0185(3) Uani 1 1 d . . . . .
H00K H 0.4352 0.5972 0.4859 0.022 Uiso 1 1 calc R . . . .
C00L C 0.47352(13) 0.80330(11) 0.41835(13) 0.0216(4) Uani 1 1 d . . . . .
H00L H 0.4849 0.8561 0.4029 0.026 Uiso 1 1 calc R . . . .
C00M C 0.33415(12) 0.56656(11) 0.71951(13) 0.0218(4) Uani 1 1 d . . . . .
C00N C 0.14038(12) 0.68587(11) 0.16342(11) 0.0177(3) Uani 1 1 d . . . . .
C00O C 0.50583(12) 0.58885(11) 0.25322(12) 0.0192(3) Uani 1 1 d . . . . .
H00O H 0.5412 0.6365 0.2653 0.023 Uiso 1 1 calc R . . . .
C00P C 0.52579(13) 0.73814(11) 0.41848(13) 0.0214(4) Uani 1 1 d . . . . .
H00P H 0.5722 0.7467 0.4028 0.026 Uiso 1 1 calc R . . . .
C00Q C 0.03562(12) 0.41660(12) 0.73265(12) 0.0208(4) Uani 1 1 d . . . . .
H00Q H 0.0151 0.3652 0.7053 0.025 Uiso 1 1 calc R . . . .
C00R C 0.44907(12) 0.47647(11) 0.30223(12) 0.0200(4) Uani 1 1 d . . . . .
H00R H 0.4456 0.4468 0.3483 0.024 Uiso 1 1 calc R . . . .
C00S C 0.13943(12) 0.49763(11) 0.85148(12) 0.0204(4) Uani 1 1 d . . . . .
H00S H 0.1898 0.5017 0.9069 0.024 Uiso 1 1 calc R . . . .
C00T C 0.40016(12) 0.45073(11) 0.21592(12) 0.0194(4) Uani 1 1 d . . . . .
H00T H 0.3635 0.4040 0.2038 0.023 Uiso 1 1 calc R . . . .
C00U C 0.11344(12) 0.42086(11) 0.81186(12) 0.0177(3) Uani 1 1 d . . . . .
C00V C 0.01808(12) 0.56317(12) 0.73134(13) 0.0216(4) Uani 1 1 d . . . . .
C00W C 0.08717(13) 0.76941(11) 0.55154(13) 0.0229(4) Uani 1 1 d . . . . .
H00W H 0.1020 0.8244 0.5464 0.028 Uiso 1 1 calc R . . . .
C00X C 0.04744(13) 0.75107(12) 0.60465(13) 0.0240(4) Uani 1 1 d . . . . .
H00X H 0.0370 0.7935 0.6367 0.029 Uiso 1 1 calc R . . . .
C00Y C 0.07803(13) 0.72792(12) 0.18838(13) 0.0242(4) Uani 1 1 d . . . . .
H00A H 0.1008 0.7263 0.2522 0.036 Uiso 1 1 calc GR . . . .
H00B H 0.0206 0.7005 0.1607 0.036 Uiso 1 1 calc GR . . . .
H00C H 0.0713 0.7848 0.1688 0.036 Uiso 1 1 calc GR . . . .
C00Z C 0.02265(12) 0.67183(11) 0.61188(12) 0.0206(4) Uani 1 1 d . . . . .
C010 C 0.05383(12) 0.55777(11) 0.10776(13) 0.0217(4) Uani 1 1 d . . . . .
H01A H 0.0496 0.5462 0.1621 0.033 Uiso 1 1 calc GR . . . .
H01B H 0.0621 0.5066 0.0827 0.033 Uiso 1 1 calc GR . . . .
H01C H -0.0005 0.5844 0.0657 0.033 Uiso 1 1 calc GR . . . .
C011 C 0.38441(14) 0.54524(13) 0.86192(13) 0.0270(4) Uani 1 1 d . . . . .
H011 H 0.4175 0.5513 0.9236 0.032 Uiso 1 1 calc R . . . .
C012 C 0.32379(14) 0.48762(13) 0.82019(13) 0.0273(4) Uani 1 1 d . . . . .
H012 H 0.3058 0.4453 0.8466 0.033 Uiso 1 1 calc R . . . .
C013 C 0.23259(12) 0.86291(11) 0.15045(13) 0.0221(4) Uani 1 1 d . . . . .
H01E H 0.1678 0.8703 0.1233 0.027 Uiso 1 1 calc R . . . .
H01F H 0.2495 0.8507 0.1033 0.027 Uiso 1 1 calc R . . . .
C014 C 0.25893(13) 0.79198(11) 0.21483(13) 0.0240(4) Uani 1 1 d . . . . .
H01G H 0.3239 0.7860 0.2426 0.029 Uiso 1 1 calc R . . . .
H01H H 0.2418 0.8049 0.2617 0.029 Uiso 1 1 calc R . . . .
C015 C 0.27788(13) 0.94128(11) 0.19729(13) 0.0240(4) Uani 1 1 d . . . . .
H01I H 0.2608 0.9529 0.2445 0.029 Uiso 1 1 calc R . . . .
H01J H 0.3426 0.9331 0.2250 0.029 Uiso 1 1 calc R . . . .
C016 C -0.01166(12) 0.48680(12) 0.69387(12) 0.0223(4) Uani 1 1 d . . . . .
H016 H -0.0650 0.4827 0.6411 0.027 Uiso 1 1 calc R . . . .
C017 C 0.08151(13) 0.62850(12) 0.51423(13) 0.0227(4) Uani 1 1 d . . . . .
H017 H 0.0938 0.5856 0.4840 0.027 Uiso 1 1 calc R . . . .
C018 C 0.44643(14) 0.66637(12) 0.81749(14) 0.0271(4) Uani 1 1 d . . . . .
H01O H 0.4840 0.6614 0.7879 0.041 Uiso 1 1 calc GR . . . .
H01P H 0.4834 0.6708 0.8809 0.041 Uiso 1 1 calc GR . . . .
H01Q H 0.4096 0.7153 0.7963 0.041 Uiso 1 1 calc GR . . . .
C019 C 0.20119(14) 0.59341(12) 0.11288(15) 0.0288(4) Uani 1 1 d . . . . .
H019 H 0.2099 0.5449 0.0873 0.035 Uiso 1 1 calc R . . . .
C01A C 0.32121(14) 0.60190(12) 0.63486(13) 0.0262(4) Uani 1 1 d . . . . .
H01R H 0.3123 0.5579 0.5929 0.039 Uiso 1 1 calc GR . . . .
H01S H 0.3734 0.6336 0.6436 0.039 Uiso 1 1 calc GR . . . .
H01T H 0.2694 0.6376 0.6121 0.039 Uiso 1 1 calc GR . . . .
C01B C 0.22272(13) 0.45242(13) 0.66302(14) 0.0277(4) Uani 1 1 d . . . . .
H01U H 0.2027 0.4803 0.6058 0.033 Uiso 1 1 calc R . . . .
H01V H 0.1718 0.4489 0.6763 0.033 Uiso 1 1 calc R . . . .
C01C C 0.25661(14) 0.65710(12) 0.14233(17) 0.0322(5) Uani 1 1 d . . . . .
H01K H 0.3120 0.6620 0.1415 0.039 Uiso 1 1 calc R . . . .
C01D C 0.04001(14) 0.61028(12) 0.56585(14) 0.0251(4) Uani 1 1 d . . . . .
H01D H 0.0234 0.5557 0.5698 0.030 Uiso 1 1 calc R . . . .
C01E C 0.25268(14) 0.36719(13) 0.65593(14) 0.0288(4) Uani 1 1 d . . . . .
H01W H 0.2727 0.3390 0.7130 0.035 Uiso 1 1 calc R . . . .
H01X H 0.3033 0.3703 0.6421 0.035 Uiso 1 1 calc R . . . .
C01F C 0.17875(15) 0.31814(14) 0.58510(16) 0.0352(5) Uani 1 1 d . . . . .
H01Y H 0.1582 0.3471 0.5284 0.042 Uiso 1 1 calc R . . . .
H H 0.1285 0.3148 0.5995 0.042 Uiso 1 1 calc R . . . .
C01G C 0.25467(16) 1.01381(14) 0.13672(17) 0.0399(6) Uani 1 1 d . . . . .
H01L H 0.2694 1.0020 0.0886 0.060 Uiso 1 1 calc GR . . . .
H01M H 0.2881 1.0615 0.1694 0.060 Uiso 1 1 calc GR . . . .
H01N H 0.1914 1.0251 0.1128 0.060 Uiso 1 1 calc GR . . . .
C01H C 0.20722(18) 0.23201(16) 0.5754(2) 0.0501(7) Uani 1 1 d . . . . .
H01Z H 0.1568 0.2025 0.5308 0.075 Uiso 1 1 calc GR . . . .
HA H 0.2286 0.2033 0.6316 0.075 Uiso 1 1 calc GR . . . .
HB H 0.2545 0.2349 0.5576 0.075 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
Fe01 S002 2.3171(5) . ?
Fe01 S003 2.3462(5) 2 ?
Fe01 S005 2.3386(5) . ?
Fe01 S006 2.3469(5) 2_556 ?
S002 C00D 1.7591(18) . ?
S003 Fe01 2.3463(5) 2_545 ?
S003 C00C 1.7555(18) . ?
S004 C00F 1.7812(18) . ?
S004 C00I 1.7813(18) . ?
S005 C00J 1.7623(18) . ?
S006 Fe01 2.3469(5) 2_546 ?
S006 C00U 1.7614(18) . ?
S007 C00V 1.7776(19) . ?
S007 C00Z 1.7824(19) . ?
N008 C00N 1.337(2) . ?
N008 C014 1.468(2) . ?
N008 C01C 1.379(2) . ?
N009 C00N 1.340(2) . ?
N009 C010 1.464(2) . ?
N009 C019 1.383(2) . ?
N00A C00M 1.343(2) . ?
N00A C012 1.386(3) . ?
N00A C01B 1.470(3) . ?
N00B C00M 1.334(3) . ?
N00B C011 1.383(2) . ?
N00B C018 1.464(2) . ?
C00C C00G 1.400(2) . ?
C00C C00T 1.397(2) . ?
C00D C00E 1.400(2) . ?
C00D C00L 1.402(2) . ?
C00E H00E 0.9500 . ?
C00E C00K 1.386(2) . ?
C00F C00O 1.397(2) . ?
C00F C00R 1.391(2) . ?
C00G H00G 0.9500 . ?
C00G C00O 1.382(3) . ?
C00H H00H 0.9500 . ?
C00H C00S 1.385(3) . ?
C00H C00V 1.391(3) . ?
C00I C00K 1.394(2) . ?
C00I C00P 1.392(2) . ?
C00J C00W 1.398(2) . ?
C00J C017 1.398(3) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00P 1.388(3) . ?
C00M C01A 1.479(3) . ?
C00N C00Y 1.478(2) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00U 1.404(3) . ?
C00Q C016 1.389(3) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.393(3) . ?
C00S H00S 0.9500 . ?
C00S C00U 1.402(2) . ?
C00T H00T 0.9500 . ?
C00V C016 1.393(3) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.386(3) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.388(3) . ?
C00Y H00A 0.9800 . ?
C00Y H00B 0.9800 . ?
C00Y H00C 0.9800 . ?
C00Z C01D 1.390(3) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 0.9500 . ?
C011 C012 1.341(3) . ?
C012 H012 0.9500 . ?
C013 H01E 0.9900 . ?
C013 H01F 0.9900 . ?
C013 C014 1.522(3) . ?
C013 C015 1.526(3) . ?
C014 H01G 0.9900 . ?
C014 H01H 0.9900 . ?
C015 H01I 0.9900 . ?
C015 H01J 0.9900 . ?
C015 C01G 1.507(3) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01D 1.387(3) . ?
C018 H01O 0.9800 . ?
C018 H01P 0.9800 . ?
C018 H01Q 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01C 1.342(3) . ?
C01A H01R 0.9800 . ?
C01A H01S 0.9800 . ?
C01A H01T 0.9800 . ?
C01B H01U 0.9900 . ?
C01B H01V 0.9900 . ?
C01B C01E 1.510(3) . ?
C01C H01K 0.9500 . ?
C01D H01D 0.9500 . ?
C01E H01W 0.9900 . ?
C01E H01X 0.9900 . ?
C01E C01F 1.523(3) . ?
C01F H01Y 0.9900 . ?
C01F H 0.9900 . ?
C01F C01H 1.525(3) . ?
C01G H01L 0.9800 . ?
C01G H01M 0.9800 . ?
C01G H01N 0.9800 . ?
C01H H01Z 0.9800 . ?
C01H HA 0.9800 . ?
C01H HB 0.9800 . ?

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
S002 Fe01 S003 105.211(18) . 2 ?
S002 Fe01 S005 113.383(18) . . ?
S002 Fe01 S006 108.38(2) . 2_556 ?
S003 Fe01 S006 109.566(18) 2 2_556 ?
S005 Fe01 S003 113.498(19) . 2 ?
S005 Fe01 S006 106.708(18) . 2_556 ?
C00D S002 Fe01 112.52(6) . . ?
C00C S003 Fe01 115.20(6) . 2_545 ?
C00I S004 C00F 100.62(8) . . ?
C00J S005 Fe01 106.54(6) . . ?
C00U S006 Fe01 109.39(6) . 2_546 ?
C00V S007 C00Z 100.44(8) . . ?
C00N N008 C014 126.08(16) . . ?
C00N N008 C01C 108.96(16) . . ?
C01C N008 C014 124.95(16) . . ?
C00N N009 C010 125.46(15) . . ?
C00N N009 C019 108.94(16) . . ?
C019 N009 C010 125.56(15) . . ?
C00M N00A C012 108.96(17) . . ?
C00M N00A C01B 127.45(17) . . ?
C012 N00A C01B 123.57(17) . . ?
C00M N00B C011 109.13(17) . . ?
C00M N00B C018 126.40(17) . . ?
C011 N00B C018 124.44(17) . . ?
C00G C00C S003 117.64(13) . . ?
C00T C00C S003 124.51(13) . . ?
C00T C00C C00G 117.84(16) . . ?
C00E C00D S002 122.82(13) . . ?
C00E C00D C00L 117.77(16) . . ?
C00L C00D S002 119.39(13) . . ?
C00D C00E H00E 119.4 . . ?
C00K C00E C00D 121.13(16) . . ?
C00K C00E H00E 119.4 . . ?
C00O C00F S004 120.44(13) . . ?
C00R C00F S004 120.90(13) . . ?
C00R C00F C00O 118.61(16) . . ?
C00C C00G H00G 119.2 . . ?
C00O C00G C00C 121.67(16) . . ?
C00O C00G H00G 119.2 . . ?
C00S C00H H00H 119.8 . . ?
C00S C00H C00V 120.43(18) . . ?
C00V C00H H00H 119.8 . . ?
C00K C00I S004 119.78(13) . . ?
C00P C00I S004 121.09(14) . . ?
C00P C00I C00K 119.05(16) . . ?
C00W C00J S005 123.23(14) . . ?
C00W C00J C017 117.18(16) . . ?
C017 C00J S005 119.58(14) . . ?
C00E C00K C00I 120.46(16) . . ?
C00E C00K H00K 119.8 . . ?
C00I C00K H00K 119.8 . . ?
C00D C00L H00L 119.4 . . ?
C00P C00L C00D 121.14(17) . . ?
C00P C00L H00L 119.4 . . ?
N00A C00M C01A 126.78(18) . . ?
N00B C00M N00A 107.55(17) . . ?
N00B C00M C01A 125.67(18) . . ?
N008 C00N N009 107.64(15) . . ?
N008 C00N C00Y 126.51(16) . . ?
N009 C00N C00Y 125.85(17) . . ?
C00F C00O H00O 119.9 . . ?
C00G C00O C00F 120.22(16) . . ?
C00G C00O H00O 119.9 . . ?
C00I C00P H00P 119.8 . . ?
C00L C00P C00I 120.34(17) . . ?
C00L C00P H00P 119.8 . . ?
C00U C00Q H00Q 119.7 . . ?
C016 C00Q H00Q 119.7 . . ?
C016 C00Q C00U 120.64(17) . . ?
C00F C00R H00R 119.5 . . ?
C00F C00R C00T 121.05(16) . . ?
C00T C00R H00R 119.5 . . ?
C00H C00S H00S 119.3 . . ?
C00H C00S C00U 121.34(17) . . ?
C00U C00S H00S 119.3 . . ?
C00C C00T H00T 119.7 . . ?
C00R C00T C00C 120.57(16) . . ?
C00R C00T H00T 119.7 . . ?
C00Q C00U S006 119.70(14) . . ?
C00S C00U S006 122.58(14) . . ?
C00S C00U C00Q 117.70(17) . . ?
C00H C00V S007 120.15(15) . . ?
C00H C00V C016 118.84(17) . . ?
C016 C00V S007 120.92(15) . . ?
C00J C00W H00W 119.5 . . ?
C00X C00W C00J 120.96(17) . . ?
C00X C00W H00W 119.5 . . ?
C00W C00X H00X 119.4 . . ?
C00W C00X C00Z 121.18(17) . . ?
C00Z C00X H00X 119.4 . . ?
C00N C00Y H00A 109.5 . . ?
C00N C00Y H00B 109.5 . . ?
C00N C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C00X C00Z S007 118.67(14) . . ?
C00X C00Z C01D 118.62(17) . . ?
C01D C00Z S007 122.64(15) . . ?
N009 C010 H01A 109.5 . . ?
N009 C010 H01B 109.5 . . ?
N009 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
N00B C011 H011 126.3 . . ?
C012 C011 N00B 107.42(18) . . ?
C012 C011 H011 126.3 . . ?
N00A C012 H012 126.5 . . ?
C011 C012 N00A 106.94(17) . . ?
C011 C012 H012 126.5 . . ?
H01E C013 H01F 108.1 . . ?
C014 C013 H01E 109.6 . . ?
C014 C013 H01F 109.6 . . ?
C014 C013 C015 110.44(16) . . ?
C015 C013 H01E 109.6 . . ?
C015 C013 H01F 109.6 . . ?
N008 C014 C013 113.50(16) . . ?
N008 C014 H01G 108.9 . . ?
N008 C014 H01H 108.9 . . ?
C013 C014 H01G 108.9 . . ?
C013 C014 H01H 108.9 . . ?
H01G C014 H01H 107.7 . . ?
C013 C015 H01I 109.0 . . ?
C013 C015 H01J 109.0 . . ?
H01I C015 H01J 107.8 . . ?
C01G C015 C013 112.94(17) . . ?
C01G C015 H01I 109.0 . . ?
C01G C015 H01J 109.0 . . ?
C00Q C016 C00V 120.87(18) . . ?
C00Q C016 H016 119.6 . . ?
C00V C016 H016 119.6 . . ?
C00J C017 H017 119.0 . . ?
C01D C017 C00J 121.94(17) . . ?
C01D C017 H017 119.0 . . ?
N00B C018 H01O 109.5 . . ?
N00B C018 H01P 109.5 . . ?
N00B C018 H01Q 109.5 . . ?
H01O C018 H01P 109.5 . . ?
H01O C018 H01Q 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
N009 C019 H019 126.5 . . ?
C01C C019 N009 107.00(17) . . ?
C01C C019 H019 126.5 . . ?
C00M C01A H01R 109.5 . . ?
C00M C01A H01S 109.5 . . ?
C00M C01A H01T 109.5 . . ?
H01R C01A H01S 109.5 . . ?
H01R C01A H01T 109.5 . . ?
H01S C01A H01T 109.5 . . ?
N00A C01B H01U 109.0 . . ?
N00A C01B H01V 109.0 . . ?
N00A C01B C01E 112.92(17) . . ?
H01U C01B H01V 107.8 . . ?
C01E C01B H01U 109.0 . . ?
C01E C01B H01V 109.0 . . ?
N008 C01C H01K 126.3 . . ?
C019 C01C N008 107.45(18) . . ?
C019 C01C H01K 126.3 . . ?
C00Z C01D H01D 120.0 . . ?
C017 C01D C00Z 120.09(18) . . ?
C017 C01D H01D 120.0 . . ?
C01B C01E H01W 109.3 . . ?
C01B C01E H01X 109.3 . . ?
C01B C01E C01F 111.42(18) . . ?
H01W C01E H01X 108.0 . . ?
C01F C01E H01W 109.3 . . ?
C01F C01E H01X 109.3 . . ?
C01E C01F H01Y 109.0 . . ?
C01E C01F H 109.0 . . ?
C01E C01F C01H 112.7(2) . . ?
H01Y C01F H 107.8 . . ?
C01H C01F H01Y 109.0 . . ?
C01H C01F H 109.0 . . ?
C015 C01G H01L 109.5 . . ?
C015 C01G H01M 109.5 . . ?
C015 C01G H01N 109.5 . . ?
H01L C01G H01M 109.5 . . ?
H01L C01G H01N 109.5 . . ?
H01M C01G H01N 109.5 . . ?
C01F C01H H01Z 109.5 . . ?
C01F C01H HA 109.5 . . ?
C01F C01H HB 109.5 . . ?
H01Z C01H HA 109.5 . . ?
H01Z C01H HB 109.5 . . ?
HA C01H HB 109.5 . . ?

_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 5.883
_oxdiff_exptl_absorpt_empirical_full_min 0.795
