# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_AJ31
_database_code_depnum_ccdc_archive 'CCDC 2304552'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2023-10-30 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-03-18
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_chemical_formula_moiety         'C21 H22 Cl Cu N2 O2 S'
_chemical_formula_sum            'C21 H22 Cl Cu N2 O2 S'
_chemical_formula_weight         465.49
_chemical_oxdiff_formula         'C84 H88 Cl4 Cu4 N8 O8 S4'
_chemical_oxdiff_usercomment     'from Kaspars'
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
C 0.01920 0.00962 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'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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'
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'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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 0.03256 0.01839 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'
S 0.33537 0.55136 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'
Cu -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.8826(3)
_cell_length_b                   14.9987(3)
_cell_length_c                   9.7655(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.406(2)
_cell_angle_gamma                90
_cell_volume                     2091.10(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17912
_cell_measurement_temperature    140.0(3)
_cell_measurement_theta_max      80.2340
_cell_measurement_theta_min      2.9590
_exptl_absorpt_coefficient_mu    3.737
_exptl_absorpt_correction_T_max  0.93126
_exptl_absorpt_correction_T_min  0.56492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.4785
_exptl_crystal_F_000             960
_exptl_crystal_description       'Plate '
_exptl_crystal_colour            'Colourless '
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26094
_diffrn_reflns_theta_full        81.2205
_diffrn_reflns_theta_max         81.22
_diffrn_reflns_theta_min         3.10
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9822
_diffrn_measured_fraction_theta_max 0.9822
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  -4.00   0.50    0.60    --  -49.73 110.00  22.00  154
  2  ω     23.00  80.00   0.50    0.60    --   49.73-110.00 -73.00  114
  3  ω   -146.00-121.00   0.50    2.35    --  -90.00-110.00 -73.00   50
  4  ω    -74.00 -49.00   0.50    2.35    --  -90.00 110.00  22.00   50
  5  ω    106.00 133.00   0.50    2.35    --  111.50 110.00  22.00   54
  6  ω     54.00 103.00   0.50    2.35    --  111.50-110.00 -73.00   98
  7  ω   -116.00 -90.00   0.50    0.60    --  -49.73 -77.00  30.00   52
  8  ω   -122.00 -97.00   0.50    0.60    --  -49.73 -77.00 120.00   50
  9  ω     93.00 122.00   0.50    0.60    --   49.73  77.00  60.00   58
 10  ω     94.00 122.00   0.50    0.60    --   49.73  77.00  30.00   56
 11  ω     96.00 121.00   0.50    0.60    --   49.73  77.00 120.00   50
 12  ω     95.00 121.00   0.50    0.60    --   49.73  77.00-180.00   52
 13  ω     88.00 113.00   0.50    0.60    --   49.73  77.00 -90.00   50
 14  ω     92.00 122.00   0.50    0.60    --   49.73  77.00 -30.00   60
 15  ω    -44.00 -19.00   0.50    2.35    --  -90.00  30.00 -30.00   50
 16  ω     41.00  67.00   0.50    2.35    --  111.50 -61.00  90.00   52
 17  ω     78.00 111.00   0.50    2.35    --  111.50-125.00 -30.00   66
 18  ω    106.00 135.00   0.50    2.35    --  111.50  61.00 -30.00   58
 19  ω     46.00 104.00   0.50    2.35    --  111.50 -94.00 -60.00  116
 20  ω    142.00 175.00   0.50    2.35    --  111.50  77.00-180.00   66
 21  ω     53.00  95.00   0.50    2.35    --  111.50 -94.00  60.00   84
 22  ω     41.00  66.00   0.50    2.35    --  111.50 -61.00 -30.00   50
 23  ω    107.00 132.00   0.50    2.35    --  111.50  61.00 -60.00   50
 24  ω    147.00 176.00   0.50    2.35    --  111.50  15.00  60.00   58
 25  ω    104.00 140.00   0.50    2.35    --  111.50  15.00  60.00   72
 26  ω     41.00  68.00   0.50    2.35    --  111.50 -61.00 150.00   54
 27  ω    137.00 171.00   0.50    2.35    --  111.50  15.00   0.00   68
 28  ω     74.00 100.00   0.50    2.35    --  111.50 -94.00  30.00   52
 29  ω     87.00 112.00   0.50    2.35    --  111.50 -85.00 -86.31   50
 30  ω     51.00  77.00   0.50    2.35    --  111.50-125.00 -30.00   52
 31  ω     53.00 104.00   0.50    2.35    --  111.50 -94.00 -30.00  102
 32  ω    128.00 177.00   0.50    2.35    --  111.50 125.00 120.00   98
 33  ω     43.00  68.00   0.50    2.35    --  111.50 -61.00-150.00   50
 34  ω     94.00 120.00   0.50    2.35    --  111.50  77.00-180.00   52
 35  ω    147.00 178.00   0.50    2.35    --  111.50  77.00  60.00   62
 36  ω    136.00 162.00   0.50    2.35    --  111.50  61.00 150.00   52
 37  ω    105.00 137.00   0.50    2.35    --  111.50  15.00 -60.00   64
 38  ω    148.00 173.00   0.50    2.35    --  111.50 125.00-150.00   50
 39  ω     80.00 110.00   0.50    2.35    --  111.50-125.00  30.00   60
 40  ω     74.00 100.00   0.50    2.35    --  111.50-125.00   0.00   52
 41  ω    103.00 163.00   0.50    2.35    --  111.50  45.00  90.00  120
 42  ω     91.00 127.00   0.50    2.35    --  111.50  77.00  60.00   72
 43  ω     67.00 102.00   0.50    2.35    --  111.50 -94.00   0.00   70
 44  ω     64.00  89.00   0.50    2.35    --  111.50 -77.00-120.00   50
 45  ω     76.00 101.00   0.50    2.35    --  111.50 -94.00  90.00   50
 46  ω     73.00  98.00   0.50    2.35    --  111.50-125.00-120.00   50
 47  ω     71.00  96.00   0.50    2.35    --  111.50-125.00  60.00   50
 48  ω    106.00 144.00   0.50    2.35    --  111.50  15.00-180.00   76
 49  ω    115.00 164.00   0.50    2.35    --  111.50  15.00 150.00   98
 50  ω    126.00 151.00   0.50    2.35    --  111.50  15.00  30.00   50
 51  ω    140.00 168.00   0.50    2.35    --  111.50  15.00 120.00   56
 52  ω    135.00 161.00   0.50    2.35    --  111.50  45.00   0.00   52
 53  ω     95.00 132.00   0.50    2.35    --  111.50 125.00-150.00   74
 54  ω     98.00 152.00   0.50    2.35    --  111.50  77.00 -90.00  108
 55  ω     42.00  67.00   0.50    2.35    --  111.50 -61.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0493326000
_diffrn_orient_matrix_UB_12      0.0902072000
_diffrn_orient_matrix_UB_13      0.0010966000
_diffrn_orient_matrix_UB_21      -0.0952235000
_diffrn_orient_matrix_UB_22      -0.0439486000
_diffrn_orient_matrix_UB_23      -0.0719932000
_diffrn_orient_matrix_UB_31      -0.0121505000
_diffrn_orient_matrix_UB_32      -0.0219852000
_diffrn_orient_matrix_UB_33      0.1477783000
_diffrn_oxdiff_digest_frames     
;
010bb1ed8e9c65eea6a02821a14a3b3c85000359b70
;
_diffrn_oxdiff_digest_hkl        
;
01909fe5c2fda83faf43843f5518f67d0c0acb
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                4301
_reflns_number_total             4532
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.07
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.4929
_refine_diff_density_min         -0.4484
_refine_diff_density_rms         0.0590
_refine_ls_d_res_high            0.7801
_refine_ls_d_res_low             14.2766
_refine_ls_goodness_of_fit_ref   1.0239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.0239
_refine_ls_shift/su_max          0.0024
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+1.4967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0846
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C20(H20a,H20b,H20c), C21(H21a,H21b,
 H21c)
;
_atom_sites_solution_primary     heavy
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
Cu1 Cu 0.875360(18) 0.497521(15) 0.42855(3) 0.02717(9) Uani 1.000000 .
Cl1 Cl 0.95133(4) 0.56354(4) 0.30710(6) 0.04571(14) Uani 1.000000 .
C1 C 0.79367(10) 0.43459(10) 0.50796(15) 0.0194(3) Uani 1.000000 .
N2 N 0.71916(9) 0.46570(8) 0.54921(13) 0.0187(2) Uani 1.000000 .
C3 C 0.66789(11) 0.39724(10) 0.58728(16) 0.0214(3) Uani 1.000000 .
H3 H 0.61282(11) 0.40282(10) 0.61749(16) 0.0257(3) Uiso 1.000000 R
C3A C 0.71258(11) 0.32154(10) 0.57236(16) 0.0208(3) Uani 1.000000 .
S4 S 0.69904(3) 0.20495(2) 0.57184(4) 0.02162(10) Uani 1.000000 .
C4A C 0.80047(11) 0.19047(11) 0.51414(17) 0.0234(3) Uani 1.000000 .
C5 C 0.83621(13) 0.11007(11) 0.48317(19) 0.0300(4) Uani 1.000000 .
H5 H 0.81036(13) 0.05482(11) 0.50091(19) 0.0360(4) Uiso 1.000000 R
C6 C 0.91133(13) 0.11337(12) 0.4252(2) 0.0329(4) Uani 1.000000 .
H6 H 0.93707(13) 0.05952(12) 0.4015(2) 0.0395(5) Uiso 1.000000 R
C7 C 0.94928(12) 0.19486(12) 0.4014(2) 0.0304(4) Uani 1.000000 .
H7 H 1.00014(12) 0.19539(12) 0.3605(2) 0.0365(4) Uiso 1.000000 R
C8 C 0.91480(11) 0.27553(11) 0.43576(18) 0.0264(3) Uani 1.000000 .
H8 H 0.94203(11) 0.33079(11) 0.42151(18) 0.0316(4) Uiso 1.000000 R
C8A C 0.83914(11) 0.27179(10) 0.49159(16) 0.0212(3) Uani 1.000000 .
N9 N 0.78900(9) 0.34515(8) 0.52595(13) 0.0189(2) Uani 1.000000 .
C10 C 0.68194(10) 0.55549(10) 0.52503(16) 0.0195(3) Uani 1.000000 .
C11 C 0.71282(11) 0.62099(10) 0.63019(17) 0.0227(3) Uani 1.000000 .
C12 C 0.66658(13) 0.70284(11) 0.60671(19) 0.0275(3) Uani 1.000000 .
H12 H 0.68471(13) 0.74864(11) 0.67626(19) 0.0329(4) Uiso 1.000000 R
C13 C 0.59462(12) 0.71849(11) 0.48356(19) 0.0274(3) Uani 1.000000 .
H13 H 0.56254(12) 0.77397(11) 0.47132(19) 0.0329(4) Uiso 1.000000 R
C14 C 0.56898(11) 0.65388(11) 0.37797(17) 0.0244(3) Uani 1.000000 .
H14 H 0.52137(11) 0.66641(11) 0.29229(17) 0.0293(4) Uiso 1.000000 R
C15 C 0.61274(11) 0.57048(10) 0.39678(16) 0.0207(3) Uani 1.000000 .
C16 C 0.79651(12) 0.60604(11) 0.75929(18) 0.0289(3) Uani 1.000000 .
H16 H 0.80966(12) 0.54057(11) 0.76725(18) 0.0347(4) Uiso 1.000000 R
C17 C 0.77900(15) 0.63684(15) 0.89881(19) 0.0391(4) Uani 1.000000 .
H17a H 0.7715(12) 0.70178(19) 0.8972(8) 0.0587(6) Uiso 1.000000 GR
H17b H 0.7219(7) 0.6086(9) 0.9093(9) 0.0587(6) Uiso 1.000000 GR
H17c H 0.8323(6) 0.6199(10) 0.9793(2) 0.0587(6) Uiso 1.000000 GR
C18 C 0.88215(14) 0.65252(17) 0.7348(2) 0.0456(5) Uani 1.000000 .
H18a H 0.8911(8) 0.6324(9) 0.6441(10) 0.0684(8) Uiso 1.000000 GR
H18b H 0.8724(6) 0.71719(18) 0.732(2) 0.0684(8) Uiso 1.000000 GR
H18c H 0.9378(3) 0.6377(10) 0.8129(11) 0.0684(8) Uiso 1.000000 GR
C19 C 0.58774(12) 0.50101(10) 0.27897(17) 0.0227(3) Uani 1.000000 .
H19 H 0.62920(12) 0.44818(10) 0.31188(17) 0.0273(4) Uiso 1.000000 R
C20 C 0.48643(13) 0.46954(13) 0.24843(19) 0.0316(4) Uani 1.000000 .
H20a H 0.4752(3) 0.4484(10) 0.3371(4) 0.0474(5) Uiso 1.000000 GR
H20b H 0.44403(13) 0.5192(3) 0.2098(15) 0.0474(5) Uiso 1.000000 GR
H20c H 0.4751(3) 0.4208(7) 0.1788(12) 0.0474(5) Uiso 1.000000 GR
C21 C 0.60805(14) 0.53719(12) 0.14418(18) 0.0313(4) Uani 1.000000 .
H21a H 0.5666(8) 0.5878(7) 0.1073(9) 0.0470(5) Uiso 1.000000 GR
H21b H 0.6734(3) 0.5568(10) 0.1672(4) 0.0470(5) Uiso 1.000000 GR
H21c H 0.5971(11) 0.4902(3) 0.0717(6) 0.0470(5) Uiso 1.000000 GR
O1 O 0.61704(9) 0.17857(8) 0.46205(13) 0.0302(3) Uani 1.000000 .
O2 O 0.70999(9) 0.17140(8) 0.71273(13) 0.0319(3) Uani 1.000000 .


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
Cu1 Cl1 2.1030(5) . ?
Cu1 C1 1.8716(15) . ?
C1 N2 1.3646(19) . ?
C1 N9 1.3572(19) . ?
N2 C3 1.3910(19) . ?
N2 C10 1.4499(19) . ?
C3 C3A 1.345(2) . ?
C3A S4 1.7602(16) . ?
C3A N9 1.3839(19) . ?
S4 C4A 1.7675(16) . ?
S4 O1 1.4339(12) . ?
S4 O2 1.4304(12) . ?
C4A C5 1.385(2) . ?
C4A C8A 1.392(2) . ?
C5 C6 1.390(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.392(2) . ?
C8 C8A 1.384(2) . ?
C8A N9 1.4218(19) . ?
C10 C11 1.402(2) . ?
C10 C15 1.397(2) . ?
C11 C12 1.394(2) . ?
C11 C16 1.518(2) . ?
C12 C13 1.386(3) . ?
C13 C14 1.388(2) . ?
C14 C15 1.398(2) . ?
C15 C19 1.519(2) . ?
C16 C17 1.529(2) . ?
C16 C18 1.529(3) . ?
C19 C20 1.527(2) . ?
C19 C21 1.531(2) . ?

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
C1 Cu1 Cl1 170.65(5) . . ?
N2 C1 Cu1 128.83(11) . . ?
N9 C1 Cu1 127.96(11) . . ?
N9 C1 N2 102.95(12) . . ?
C3 N2 C1 112.29(12) . . ?
C10 N2 C1 125.06(12) . . ?
C10 N2 C3 121.06(12) . . ?
C3A C3 N2 105.60(13) . . ?
S4 C3A C3 141.23(12) . . ?
N9 C3A C3 107.26(13) . . ?
N9 C3A S4 110.94(11) . . ?
C4A S4 C3A 90.89(7) . . ?
O1 S4 C3A 110.42(7) . . ?
O1 S4 C4A 110.54(8) . . ?
O2 S4 C3A 111.40(7) . . ?
O2 S4 C4A 112.82(8) . . ?
O2 S4 O1 117.63(8) . . ?
C5 C4A S4 126.27(13) . . ?
C8A C4A S4 111.78(12) . . ?
C8A C4A C5 121.78(15) . . ?
C6 C5 C4A 117.43(16) . . ?
C7 C6 C5 120.66(15) . . ?
C8 C7 C6 121.86(16) . . ?
C8A C8 C7 117.16(15) . . ?
C8 C8A C4A 121.08(14) . . ?
N9 C8A C4A 111.88(13) . . ?
N9 C8A C8 126.97(14) . . ?
C3A N9 C1 111.86(12) . . ?
C8A N9 C1 133.22(13) . . ?
C8A N9 C3A 114.44(12) . . ?
C11 C10 N2 120.04(13) . . ?
C15 C10 N2 116.52(13) . . ?
C15 C10 C11 123.38(14) . . ?
C12 C11 C10 116.88(15) . . ?
C16 C11 C10 121.83(14) . . ?
C16 C11 C12 121.18(14) . . ?
C13 C12 C11 121.09(15) . . ?
C14 C13 C12 120.63(15) . . ?
C15 C14 C13 120.46(15) . . ?
C14 C15 C10 117.38(14) . . ?
C19 C15 C10 121.98(13) . . ?
C19 C15 C14 120.60(14) . . ?
C17 C16 C11 112.90(15) . . ?
C18 C16 C11 109.11(15) . . ?
C18 C16 C17 111.15(15) . . ?
C20 C19 C15 112.16(13) . . ?
C21 C19 C15 110.04(13) . . ?
C21 C19 C20 111.44(14) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.684
_oxdiff_exptl_absorpt_empirical_full_min 0.714
####################################################################### 
# 
# 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_aj38
_database_code_depnum_ccdc_archive 'CCDC 2304553'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2023-10-30 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-04-04
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 Cl Cu N2 O2 S, 0.25(C6 H6)'
_chemical_formula_sum            'C22 H24 Cl Cu N4 O2 S'
_chemical_formula_weight         507.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C176 H192 Cl8 Cu8 N16 O16 S8'
_chemical_oxdiff_usercomment     'from Kaspars'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.1386(3)
_cell_length_b                   37.6851(13)
_cell_length_c                   15.4208(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5310.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9125
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      78.8990
_cell_measurement_theta_min      3.1390
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.571
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_T_max  0.91304
_exptl_absorpt_correction_T_min  0.56636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.1484
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5770
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         84.880
_diffrn_reflns_theta_min         3.096
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -42.00   0.50    3.75    --  -49.73 -25.00-131.00  154
  2  ω   -126.00 -92.00   0.50   12.50    --  -90.00 -99.00  70.00   68
  3  ω    -43.00 -18.00   0.50   12.50    --  -90.00  25.00  32.00   50
  4  ω    -78.00 -53.00   0.50   12.50    --  -90.00 130.00-109.00   50
  5  ω    147.00 176.00   0.50   12.50    --  111.50 130.00-109.00   58
  6  ω    108.00 135.00   0.50   12.50    --  111.50 130.00-109.00   54
  7  ω    106.00 147.00   0.50   12.50    --  111.50  25.00  32.00   82
  8  ω     43.00  85.00   0.50   12.50    --  111.50 -99.00  70.00   84
  9  ω   -115.00 -83.00   0.50    3.75    --  -49.73-130.00 178.00   64
 10  ω   -118.00 -90.00   0.50    3.75    --  -49.73 -77.00 150.00   56
 11  ω   -120.00 -95.00   0.50    3.75    --  -49.73-140.00   4.00   50
 12  ω     94.00 119.00   0.50    3.75    --   49.73  77.00-180.00   50
 13  ω     34.00  92.00   0.50    3.75    --   49.73-125.00 -90.00  116
 14  ω    142.00 168.00   0.50   12.50    --  111.50  15.00 -90.00   52
 15  ω    113.00 140.00   0.50   12.50    --  111.50  15.00 -90.00   54
 16  ω     41.00  66.00   0.50   12.50    --  111.50 -61.00  60.00   50
 17  ω     44.00  71.00   0.50   12.50    --  111.50 -77.00 -60.00   54
 18  ω     68.00  95.00   0.50   12.50    --  111.50-125.00 150.00   54
 19  ω    119.00 171.00   0.50   12.50    --  111.50  15.00-150.00  104
 20  ω     41.00  66.00   0.50   12.50    --  111.50 -61.00  30.00   50
 21  ω     41.00  66.00   0.50   12.50    --  111.50 -61.00 -60.00   50
 22  ω     43.00  70.00   0.50   12.50    --  111.50 -94.00-150.00   54
 23  ω     41.00  67.00   0.50   12.50    --  111.50 -61.00 150.00   52
 24  ω    117.00 174.00   0.50   12.50    --  111.50  61.00 150.00  114
 25  ω     60.00  72.50   0.50   12.50    --  111.50 -94.00   0.00   25
;

# start Validation Reply Form
_vrf_PLAT430_aj38                
;
PROBLEM: Short Inter D...A Contact  O23      ..N9       .       2.81 Ang.
RESPONSE: In the crystal structure there are strong intermolecular 
sigma-pi interactions. 
;
_vrf_PLAT934_aj38                
;
PROBLEM:  Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          3 Check
RESPONSE: The crystal quality was low. 
;
# end Validation Reply Form

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0883239000
_diffrn_orient_matrix_UB_12      -0.0337344000
_diffrn_orient_matrix_UB_13      -0.0211046000
_diffrn_orient_matrix_UB_21      0.1327662000
_diffrn_orient_matrix_UB_22      -0.0230716000
_diffrn_orient_matrix_UB_23      0.0248078000
_diffrn_orient_matrix_UB_31      -0.0545942000
_diffrn_orient_matrix_UB_32      -0.0014472000
_diffrn_orient_matrix_UB_33      0.0944336000
_diffrn_oxdiff_digest_frames     
;
012239f0b382af67478f9a48adb597701a000261b19
;
_diffrn_oxdiff_digest_hkl        
;
018d2e4fd07fb71e131f454fde8c704dfa8113
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4657
_reflns_number_total             5583
_reflns_odcompleteness_completeness 94.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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    ?
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.1093
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+37.6296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2694
_refine_ls_wR_factor_ref         0.2821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C1B(0.5) H1B(0.5) C2B(0.5) H2B(0.5) C3B(0.5) H3B(0.5)
3.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C1B(H1B),
 C2B(H2B), C3B(H3B)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52521(12) 0.45212(3) 0.50820(6) 0.0407(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6766(2) 0.48488(6) 0.44220(14) 0.0555(5) Uani 1 1 d . . . . .
C1 C 0.4148(7) 0.41759(16) 0.5669(4) 0.0316(12) Uani 1 1 d . . . . .
N2 N 0.3452(6) 0.38879(16) 0.5317(4) 0.0350(12) Uani 1 1 d . . . . .
C3 C 0.2772(7) 0.36798(18) 0.5948(4) 0.0370(14) Uani 1 1 d . . . . .
C3A C 0.3035(7) 0.38472(17) 0.6706(4) 0.0339(13) Uani 1 1 d . . . . .
S4 S 0.29585(17) 0.37793(4) 0.78363(9) 0.0321(4) Uani 1 1 d . . . . .
C4A C 0.3952(7) 0.41813(17) 0.8034(5) 0.0338(13) Uani 1 1 d . . . . .
C5 C 0.4352(7) 0.4308(2) 0.8803(4) 0.0405(15) Uani 1 1 d . . . . .
H5 H 0.405360 0.419469 0.932358 0.049 Uiso 1 1 calc R . . . .
C6 C 0.5223(9) 0.4611(2) 0.8823(5) 0.0482(17) Uani 1 1 d . . . . .
H6 H 0.551580 0.470979 0.936344 0.058 Uiso 1 1 calc R . . . .
C7 C 0.5660(8) 0.47696(18) 0.8054(5) 0.0388(14) Uani 1 1 d . . . . .
H7 H 0.627351 0.497287 0.807726 0.047 Uiso 1 1 calc R . . . .
C8 C 0.5232(8) 0.46410(19) 0.7255(5) 0.0416(15) Uani 1 1 d . . . . .
H8 H 0.551654 0.475426 0.673119 0.050 Uiso 1 1 calc R . . . .
C8A C 0.4368(7) 0.43388(17) 0.7254(4) 0.0315(13) Uani 1 1 d . . . . .
N9 N 0.3842(6) 0.41513(14) 0.6530(3) 0.0307(11) Uani 1 1 d . . . . .
C10 C 0.3558(7) 0.37786(17) 0.4419(4) 0.0341(13) Uani 1 1 d . . . . .
C11 C 0.2680(8) 0.3943(2) 0.3795(4) 0.0414(15) Uani 1 1 d . . . . .
C12 C 0.2749(9) 0.3812(2) 0.2956(5) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.213721 0.391271 0.252304 0.061 Uiso 1 1 calc R . . . .
C13 C 0.3686(10) 0.3538(2) 0.2734(5) 0.052(2) Uani 1 1 d . . . . .
H13 H 0.370354 0.345129 0.215551 0.062 Uiso 1 1 calc R . . . .
C14 C 0.4598(10) 0.3391(2) 0.3354(5) 0.0481(17) Uani 1 1 d . . . . .
H14 H 0.525336 0.320626 0.319497 0.058 Uiso 1 1 calc R . . . .
C15 C 0.4564(8) 0.35104(19) 0.4213(5) 0.0406(15) Uani 1 1 d . . . . .
C16 C 0.1724(9) 0.4269(2) 0.4011(5) 0.0493(17) Uani 1 1 d . . . . .
H16 H 0.181361 0.431741 0.464626 0.059 Uiso 1 1 calc R . . . .
C17 C 0.2309(10) 0.4592(2) 0.3518(6) 0.058(2) Uani 1 1 d . . . . .
H17A H 0.337954 0.457991 0.348948 0.087 Uiso 1 1 calc GR . . . .
H17B H 0.201658 0.480953 0.382070 0.087 Uiso 1 1 calc GR . . . .
H17C H 0.190661 0.459379 0.292920 0.087 Uiso 1 1 calc GR . . . .
C18 C 0.0115(10) 0.4203(3) 0.3808(5) 0.060(2) Uani 1 1 d . . . . .
H18A H -0.001680 0.418547 0.317838 0.090 Uiso 1 1 calc GR . . . .
H18B H -0.047308 0.440015 0.403198 0.090 Uiso 1 1 calc GR . . . .
H18C H -0.020030 0.398117 0.408164 0.090 Uiso 1 1 calc GR . . . .
C19 C 0.5656(8) 0.3362(3) 0.4866(4) 0.0467(19) Uani 1 1 d . . . . .
H19 H 0.527949 0.343670 0.544686 0.056 Uiso 1 1 calc R . . . .
C20 C 0.5702(12) 0.2967(3) 0.4893(6) 0.066(3) Uani 1 1 d . . . . .
H20A H 0.472374 0.287466 0.502401 0.099 Uiso 1 1 calc GR . . . .
H20B H 0.638905 0.288965 0.534290 0.099 Uiso 1 1 calc GR . . . .
H20C H 0.602354 0.287559 0.432857 0.099 Uiso 1 1 calc GR . . . .
C21 C 0.7115(10) 0.3550(3) 0.4765(6) 0.070(3) Uani 1 1 d . . . . .
H21A H 0.738518 0.355730 0.414995 0.105 Uiso 1 1 calc GR . . . .
H21B H 0.786761 0.342133 0.509060 0.105 Uiso 1 1 calc GR . . . .
H21C H 0.703580 0.379268 0.498854 0.105 Uiso 1 1 calc GR . . . .
C22 C 0.1903(8) 0.33514(19) 0.5756(4) 0.0386(14) Uani 1 1 d . . . . .
H22A H 0.122212 0.339897 0.527967 0.058 Uiso 1 1 calc GR . . . .
H22B H 0.135185 0.328154 0.627401 0.058 Uiso 1 1 calc GR . . . .
H22C H 0.256871 0.315909 0.559034 0.058 Uiso 1 1 calc GR . . . .
O23 O 0.1484(6) 0.37933(15) 0.8161(3) 0.0428(12) Uani 1 1 d . . . . .
O24 O 0.3810(6) 0.34788(13) 0.8088(3) 0.0448(11) Uani 1 1 d . . . . .
C1B C 0.180(3) 0.2673(5) 0.3054(15) 0.071(5) Uiso 0.5 1 d . . P . .
H1B H 0.235147 0.279333 0.262052 0.085 Uiso 0.5 1 calc R . P . .
C2B C 0.108(2) 0.2863(5) 0.3630(13) 0.062(4) Uiso 0.5 1 d . . P . .
H2B H 0.112843 0.311502 0.361680 0.075 Uiso 0.5 1 calc R . P . .
C3B C 0.021(3) 0.2688(6) 0.4272(18) 0.087(7) Uiso 0.5 1 d . . P . .
H3B H -0.033944 0.281919 0.468351 0.104 Uiso 0.5 1 calc R . P . .


_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
Cu1 Cl1 2.115(2) . ?
Cu1 C1 1.879(6) . ?
C1 N2 1.370(8) . ?
C1 N9 1.359(8) . ?
N2 C3 1.396(8) . ?
N2 C10 1.447(8) . ?
C3 C3A 1.349(9) . ?
C3 C22 1.500(9) . ?
C3A S4 1.763(6) . ?
C3A N9 1.390(8) . ?
S4 C4A 1.792(7) . ?
S4 O23 1.439(5) . ?
S4 O24 1.428(5) . ?
C4A C5 1.329(9) . ?
C4A C8A 1.394(9) . ?
C5 C6 1.393(11) . ?
C6 C7 1.387(10) . ?
C7 C8 1.380(9) . ?
C8 C8A 1.386(9) . ?
C8A N9 1.406(8) . ?
C10 C11 1.398(9) . ?
C10 C15 1.402(10) . ?
C11 C12 1.387(10) . ?
C11 C16 1.541(11) . ?
C12 C13 1.385(13) . ?
C13 C14 1.385(11) . ?
C14 C15 1.400(10) . ?
C15 C19 1.522(10) . ?
C16 C17 1.533(12) . ?
C16 C18 1.524(12) . ?
C19 C20 1.493(14) . ?
C19 C21 1.517(12) . ?
C1B C1B 1.30(4) 7_565 ?
C1B C2B 1.32(3) . ?
C2B C3B 1.43(3) . ?
C3B C3B 1.42(5) 7_565 ?

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
C1 Cu1 Cl1 170.8(2) . . ?
N2 C1 Cu1 127.4(5) . . ?
N9 C1 Cu1 128.9(5) . . ?
N9 C1 N2 103.8(5) . . ?
C1 N2 C3 112.0(5) . . ?
C1 N2 C10 125.0(5) . . ?
C3 N2 C10 122.5(5) . . ?
N2 C3 C22 124.1(5) . . ?
C3A C3 N2 105.2(6) . . ?
C3A C3 C22 130.6(6) . . ?
C3 C3A S4 141.4(5) . . ?
C3 C3A N9 108.1(6) . . ?
N9 C3A S4 109.5(4) . . ?
C3A S4 C4A 91.5(3) . . ?
O23 S4 C3A 112.1(3) . . ?
O23 S4 C4A 112.6(3) . . ?
O24 S4 C3A 111.2(3) . . ?
O24 S4 C4A 110.4(3) . . ?
O24 S4 O23 116.4(3) . . ?
C5 C4A S4 126.5(6) . . ?
C5 C4A C8A 122.8(6) . . ?
C8A C4A S4 110.5(5) . . ?
C4A C5 C6 118.2(6) . . ?
C7 C6 C5 119.8(6) . . ?
C8 C7 C6 122.1(6) . . ?
C7 C8 C8A 116.8(6) . . ?
C4A C8A N9 112.3(5) . . ?
C8 C8A C4A 120.3(6) . . ?
C8 C8A N9 127.5(6) . . ?
C1 N9 C3A 110.9(5) . . ?
C1 N9 C8A 132.2(5) . . ?
C3A N9 C8A 116.1(5) . . ?
C11 C10 N2 119.5(6) . . ?
C15 C10 N2 117.7(6) . . ?
C15 C10 C11 122.7(6) . . ?
C10 C11 C16 122.0(6) . . ?
C12 C11 C10 117.2(7) . . ?
C12 C11 C16 120.7(7) . . ?
C11 C12 C13 121.7(8) . . ?
C12 C13 C14 120.0(7) . . ?
C13 C14 C15 120.8(7) . . ?
C10 C15 C19 122.9(6) . . ?
C14 C15 C10 117.4(7) . . ?
C14 C15 C19 119.5(7) . . ?
C17 C16 C11 109.1(7) . . ?
C18 C16 C11 111.9(7) . . ?
C18 C16 C17 111.3(7) . . ?
C20 C19 C15 113.7(7) . . ?
C20 C19 C21 116.3(8) . . ?
C21 C19 C15 109.7(7) . . ?
C1B C1B C2B 122.9(12) 7_565 . ?
C1B C2B C3B 119.6(19) . . ?
C3B C3B C2B 117.5(13) 7_565 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.063 0.075 0.163 7.1 0.3 ?
2 -0.192 0.250 0.750 280.5 23.5 ?
3 0.063 0.425 0.163 7.1 0.3 ?
4 -0.062 0.575 0.837 7.1 0.3 ?
5 -0.541 0.750 0.250 280.5 23.0 ?
6 -0.062 0.925 0.837 7.1 0.3 ?
7 0.437 0.575 0.662 7.1 0.3 ?
8 0.437 0.925 0.662 7.1 0.3 ?
9 0.562 0.075 0.338 7.1 0.3 ?
10 0.562 0.425 0.338 7.1 0.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.533
_oxdiff_exptl_absorpt_empirical_full_min 0.589
####################################################################### 
# 
# 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_AJ44
_database_code_depnum_ccdc_archive 'CCDC 2304554'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2023-10-30 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-03-29
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_chemical_formula_moiety         'C35 H31 Cu N4 O2 S'
_chemical_formula_sum            'C35 H31 Cu N4 O2 S'
_chemical_formula_weight         635.27
_chemical_oxdiff_formula         'C140 H124 Cu4 N16 O8 S4'
_chemical_oxdiff_usercomment     'from Kaspars'
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
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'
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'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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'
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'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.2939(3)
_cell_length_b                   22.4671(5)
_cell_length_c                   13.2769(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.856(2)
_cell_angle_gamma                90
_cell_volume                     3068.99(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12198
_cell_measurement_temperature    150.0(4)
_cell_measurement_theta_max      31.3820
_cell_measurement_theta_min      2.6780
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
;
_exptl_crystal_density_diffrn    1.3748
_exptl_crystal_F_000             1320
_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow '
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30895
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         2.18
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.88
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  18.00   0.50    8.00    --   23.36 -73.00-170.00   96
  2  ω    -14.00 101.00   0.50    8.00    --   23.36  73.00 -41.00  230
  3  ω     -2.00  24.00   0.50    8.00    --  -24.92  73.00 -41.00   52
  4  ω     42.00 106.00   0.50    8.00    --   23.36 178.00 -90.00  128
  5  ω     42.00 102.00   0.50    8.00    --   23.36 178.00-150.00  120
  6  ω    -15.00  11.00   0.50    8.00    --  -24.92 -99.00-180.00   52
  7  ω   -116.00 -63.00   0.50    8.00    --  -24.92-178.00 -60.00  106
  8  ω    -26.00   0.00   0.50    8.00    --  -24.92 -77.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0033690000
_diffrn_orient_matrix_UB_12      0.0069513000
_diffrn_orient_matrix_UB_13      -0.0521421000
_diffrn_orient_matrix_UB_21      -0.0401299000
_diffrn_orient_matrix_UB_22      0.0248285000
_diffrn_orient_matrix_UB_23      0.0099795000
_diffrn_orient_matrix_UB_31      0.0559354000
_diffrn_orient_matrix_UB_32      0.0182351000
_diffrn_orient_matrix_UB_33      0.0062029000
_diffrn_oxdiff_digest_frames     
;
017a9a4774ecb8e8f5592d86fad199d508000261f76
;
_diffrn_oxdiff_digest_hkl        
;
011149422c94a584d1735439837464e25055d3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6734
_reflns_number_total             9874
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.7380
_refine_diff_density_min         -0.6800
_refine_diff_density_rms         0.1079
_refine_ls_d_res_high            0.6593
_refine_ls_d_res_low             9.3543
_refine_ls_goodness_of_fit_ref   1.0047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     393
_refine_ls_number_reflns         9874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.0047
_refine_ls_shift/su_max          0.0054
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+1.0011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1311
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19),
 C20(H20), C21(H21), C26(H26), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C34(H34a,H34b,H34c), C35(H35a,H35b,
 H35c), C36(H36a,H36b,H36c)
;
_atom_sites_solution_primary     heavy
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
Cu1 Cu 0.65560(2) 0.404079(10) 0.608685(19) 0.02801(8) Uani 1.000000 .
C1 C 0.5085(2) 0.45023(9) 0.38273(17) 0.0340(5) Uani 1.000000 .
H1 H 0.5751(2) 0.47554(9) 0.40948(17) 0.0408(5) Uiso 1.000000 R
C2 C 0.4494(2) 0.46195(9) 0.29081(17) 0.0346(5) Uani 1.000000 .
H2 H 0.4769(2) 0.49542(9) 0.25330(17) 0.0415(6) Uiso 1.000000 R
C3 C 0.3489(2) 0.42554(9) 0.25058(16) 0.0323(4) Uani 1.000000 .
C4 C 0.3081(2) 0.37558(9) 0.30368(16) 0.0302(4) Uani 1.000000 .
H4 H 0.2398(2) 0.35117(9) 0.27719(16) 0.0362(5) Uiso 1.000000 R
C4A C 0.36862(19) 0.36223(8) 0.39536(16) 0.0280(4) Uani 1.000000 .
C4B C 0.3565(2) 0.31448(9) 0.46718(16) 0.0297(4) Uani 1.000000 .
C5 C 0.2825(2) 0.26220(9) 0.47057(18) 0.0355(5) Uani 1.000000 .
H5 H 0.2205(2) 0.25329(9) 0.41819(18) 0.0426(6) Uiso 1.000000 R
C6 C 0.3008(2) 0.22391(10) 0.55079(19) 0.0399(5) Uani 1.000000 .
H6 H 0.2516(2) 0.18823(10) 0.55346(19) 0.0479(6) Uiso 1.000000 R
C7 C 0.3914(2) 0.23715(10) 0.62833(18) 0.0382(5) Uani 1.000000 .
H7 H 0.4025(2) 0.21011(10) 0.68295(18) 0.0458(6) Uiso 1.000000 R
C8 C 0.4650(2) 0.28835(9) 0.62766(17) 0.0344(5) Uani 1.000000 .
H8 H 0.5257(2) 0.29697(9) 0.68109(17) 0.0413(5) Uiso 1.000000 R
C8A C 0.4478(2) 0.32744(9) 0.54581(16) 0.0294(4) Uani 1.000000 .
N9 N 0.51581(17) 0.37949(7) 0.52743(13) 0.0299(4) Uani 1.000000 .
C9A C 0.4683(2) 0.39979(8) 0.43660(16) 0.0284(4) Uani 1.000000 .
C10 C 0.2891(2) 0.44058(10) 0.15510(19) 0.0401(5) Uani 1.000000 .
N11 N 0.2419(2) 0.45331(10) 0.07862(18) 0.0548(6) Uani 1.000000 .
C12 C 0.79720(19) 0.42169(8) 0.69419(15) 0.0277(4) Uani 1.000000 .
N13 N 0.83499(17) 0.39056(8) 0.77901(13) 0.0297(4) Uani 1.000000 .
C14 C 0.9454(2) 0.41463(11) 0.82901(17) 0.0378(5) Uani 1.000000 .
C15 C 0.9761(2) 0.46219(10) 0.77206(17) 0.0371(5) Uani 1.000000 .
S16 S 1.09109(7) 0.52030(3) 0.76307(5) 0.0538(2) Uani 1.000000 .
C17 C 1.0126(3) 0.54754(10) 0.6533(2) 0.0464(6) Uani 1.000000 .
C18 C 1.0452(3) 0.59750(11) 0.5958(3) 0.0629(9) Uani 1.000000 .
H18 H 1.1176(3) 0.62161(11) 0.6151(3) 0.0754(11) Uiso 1.000000 R
C19 C 0.9714(4) 0.61082(11) 0.5120(3) 0.0630(9) Uani 1.000000 .
H19 H 0.9931(4) 0.64464(11) 0.4730(3) 0.0756(11) Uiso 1.000000 R
C20 C 0.8648(3) 0.57620(10) 0.4818(2) 0.0521(7) Uani 1.000000 .
H20 H 0.8149(3) 0.58650(10) 0.4230(2) 0.0626(9) Uiso 1.000000 R
C21 C 0.8314(2) 0.52618(9) 0.53839(19) 0.0392(5) Uani 1.000000 .
H21 H 0.7596(2) 0.50185(9) 0.51854(19) 0.0471(6) Uiso 1.000000 R
C22 C 0.9057(2) 0.51341(9) 0.62343(18) 0.0366(5) Uani 1.000000 .
N23 N 0.88657(17) 0.46580(7) 0.69164(13) 0.0310(4) Uani 1.000000 .
C24 C 0.77171(19) 0.33580(9) 0.80837(15) 0.0279(4) Uani 1.000000 .
C25 C 0.6704(2) 0.33848(9) 0.87526(16) 0.0311(4) Uani 1.000000 .
C26 C 0.6117(2) 0.28472(9) 0.90108(17) 0.0352(5) Uani 1.000000 .
H26 H 0.5440(2) 0.28474(9) 0.94808(17) 0.0422(6) Uiso 1.000000 R
C27 C 0.6506(2) 0.23149(10) 0.85921(17) 0.0353(5) Uani 1.000000 .
H27 H 0.6092(2) 0.19545(10) 0.87744(17) 0.0423(6) Uiso 1.000000 R
C28 C 0.7489(2) 0.23036(9) 0.79132(16) 0.0330(4) Uani 1.000000 .
H28 H 0.7735(2) 0.19354(9) 0.76239(16) 0.0396(5) Uiso 1.000000 R
C29 C 0.8131(2) 0.28261(9) 0.76427(16) 0.0296(4) Uani 1.000000 .
C30 C 0.6186(3) 0.39636(10) 0.9180(2) 0.0430(6) Uani 1.000000 .
H30 H 0.6729(3) 0.42986(10) 0.8931(2) 0.0516(7) Uiso 1.000000 R
C31 C 0.6261(3) 0.39692(13) 1.0329(2) 0.0577(7) Uani 1.000000 .
H31a H 0.5691(15) 0.3659(6) 1.0588(2) 0.0865(11) Uiso 1.000000 GR
H31b H 0.7158(5) 0.3893(9) 1.0564(2) 0.0865(11) Uiso 1.000000 GR
H31c H 0.5982(19) 0.4359(3) 1.0574(2) 0.0865(11) Uiso 1.000000 GR
C32 C 0.4783(3) 0.40604(11) 0.8794(2) 0.0534(7) Uani 1.000000 .
H32a H 0.4753(4) 0.4061(8) 0.8055(2) 0.0800(11) Uiso 1.000000 GR
H32b H 0.4232(4) 0.3739(5) 0.9038(12) 0.0800(11) Uiso 1.000000 GR
H32c H 0.4465(7) 0.4443(4) 0.9041(12) 0.0800(11) Uiso 1.000000 GR
C33 C 0.9207(2) 0.27951(10) 0.68983(17) 0.0375(5) Uani 1.000000 .
H33 H 0.9571(2) 0.32036(10) 0.68102(17) 0.0450(6) Uiso 1.000000 R
C34 C 1.0299(4) 0.2383(3) 0.7299(3) 0.126(2) Uani 1.000000 .
H34a H 1.073(3) 0.2564(9) 0.789(2) 0.189(3) Uiso 1.000000 GR
H34b H 0.9929(7) 0.1998(7) 0.748(3) 0.189(3) Uiso 1.000000 GR
H34c H 1.093(2) 0.2324(16) 0.6774(12) 0.189(3) Uiso 1.000000 GR
C35 C 0.8726(4) 0.25682(14) 0.5886(2) 0.0664(9) Uani 1.000000 .
H35a H 0.836(2) 0.2169(4) 0.5963(3) 0.0996(14) Uiso 1.000000 GR
H35b H 0.8055(16) 0.2837(6) 0.5610(8) 0.0996(14) Uiso 1.000000 GR
H35c H 0.9451(6) 0.2551(10) 0.5427(6) 0.0996(14) Uiso 1.000000 GR
C36 C 1.0040(3) 0.38998(15) 0.9233(2) 0.0607(8) Uani 1.000000 .
H36a H 0.9462(10) 0.3976(9) 0.9791(4) 0.0910(12) Uiso 1.000000 GR
H36b H 1.016(2) 0.3470(2) 0.9158(6) 0.0910(12) Uiso 1.000000 GR
H36c H 1.0883(10) 0.4090(7) 0.9375(9) 0.0910(12) Uiso 1.000000 GR
O1 O 1.21544(19) 0.49639(10) 0.74176(17) 0.0676(6) Uani 1.000000 .
O2 O 1.0808(2) 0.56197(10) 0.84377(16) 0.0754(7) Uani 1.000000 .


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
Cu1 N9 1.8545(17) . ?
Cu1 C12 1.861(2) . ?
C1 C2 1.372(3) . ?
C1 C9A 1.409(3) . ?
C2 C3 1.410(3) . ?
C3 C4 1.397(3) . ?
C3 C10 1.432(3) . ?
C4 C4A 1.382(3) . ?
C4A C4B 1.444(3) . ?
C4A C9A 1.424(3) . ?
C4B C5 1.401(3) . ?
C4B C8A 1.412(3) . ?
C5 C6 1.377(3) . ?
C6 C7 1.398(3) . ?
C7 C8 1.377(3) . ?
C8 C8A 1.404(3) . ?
C8A N9 1.389(2) . ?
N9 C9A 1.365(3) . ?
C10 N11 1.148(3) . ?
C12 N13 1.371(3) . ?
C12 N23 1.353(2) . ?
N13 C14 1.405(3) . ?
N13 C24 1.451(2) . ?
C14 C15 1.352(3) . ?
C14 C36 1.480(3) . ?
C15 S16 1.769(2) . ?
C15 N23 1.390(3) . ?
S16 C17 1.753(3) . ?
S16 O1 1.425(2) . ?
S16 O2 1.4295(19) . ?
C17 C18 1.404(4) . ?
C17 C22 1.389(3) . ?
C18 C19 1.359(5) . ?
C19 C20 1.393(4) . ?
C20 C21 1.401(3) . ?
C21 C22 1.373(4) . ?
C22 N23 1.419(3) . ?
C24 C25 1.393(3) . ?
C24 C29 1.403(3) . ?
C25 C26 1.398(3) . ?
C25 C30 1.522(3) . ?
C26 C27 1.384(3) . ?
C27 C28 1.377(3) . ?
C28 C29 1.400(3) . ?
C29 C33 1.510(3) . ?
C30 C31 1.525(4) . ?
C30 C32 1.533(4) . ?
C33 C34 1.538(4) . ?
C33 C35 1.506(4) . ?

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
C12 Cu1 N9 174.84(8) . . ?
C9A C1 C2 118.5(2) . . ?
C3 C2 C1 121.64(19) . . ?
C4 C3 C2 120.2(2) . . ?
C10 C3 C2 119.2(2) . . ?
C10 C3 C4 120.6(2) . . ?
C4A C4 C3 118.96(19) . . ?
C4B C4A C4 134.19(19) . . ?
C9A C4A C4 120.57(18) . . ?
C9A C4A C4B 105.24(17) . . ?
C5 C4B C4A 134.6(2) . . ?
C8A C4B C4A 105.41(17) . . ?
C8A C4B C5 119.9(2) . . ?
C6 C5 C4B 119.2(2) . . ?
C7 C6 C5 120.5(2) . . ?
C8 C7 C6 121.8(2) . . ?
C8A C8 C7 118.2(2) . . ?
C8 C8A C4B 120.50(19) . . ?
N9 C8A C4B 111.77(18) . . ?
N9 C8A C8 127.67(19) . . ?
C8A N9 Cu1 122.33(14) . . ?
C9A N9 Cu1 131.56(14) . . ?
C9A N9 C8A 105.56(16) . . ?
C4A C9A C1 120.08(19) . . ?
N9 C9A C1 127.89(19) . . ?
N9 C9A C4A 112.01(17) . . ?
N11 C10 C3 179.2(3) . . ?
N13 C12 Cu1 126.04(14) . . ?
N23 C12 Cu1 131.30(16) . . ?
N23 C12 N13 102.65(17) . . ?
C14 N13 C12 113.28(17) . . ?
C24 N13 C12 122.35(16) . . ?
C24 N13 C14 124.21(18) . . ?
C15 C14 N13 103.9(2) . . ?
C36 C14 N13 123.8(2) . . ?
C36 C14 C15 132.2(2) . . ?
S16 C15 C14 142.20(19) . . ?
N23 C15 C14 108.31(18) . . ?
N23 C15 S16 109.48(16) . . ?
C17 S16 C15 91.30(11) . . ?
O1 S16 C15 110.03(12) . . ?
O1 S16 C17 111.04(13) . . ?
O2 S16 C15 111.52(11) . . ?
O2 S16 C17 110.54(14) . . ?
O2 S16 O1 118.99(14) . . ?
C18 C17 S16 128.3(2) . . ?
C22 C17 S16 112.58(18) . . ?
C22 C17 C18 119.1(3) . . ?
C19 C18 C17 119.0(3) . . ?
C20 C19 C18 121.7(2) . . ?
C21 C20 C19 119.9(3) . . ?
C22 C21 C20 117.9(2) . . ?
C21 C22 C17 122.3(2) . . ?
N23 C22 C17 111.0(2) . . ?
N23 C22 C21 126.7(2) . . ?
C15 N23 C12 111.86(18) . . ?
C22 N23 C12 132.5(2) . . ?
C22 N23 C15 115.60(18) . . ?
C25 C24 N13 119.11(18) . . ?
C29 C24 N13 117.70(18) . . ?
C29 C24 C25 123.14(18) . . ?
C26 C25 C24 117.23(19) . . ?
C30 C25 C24 123.56(18) . . ?
C30 C25 C26 119.17(19) . . ?
C27 C26 C25 121.0(2) . . ?
C28 C27 C26 120.5(2) . . ?
C29 C28 C27 121.0(2) . . ?
C28 C29 C24 117.06(19) . . ?
C33 C29 C24 123.48(18) . . ?
C33 C29 C28 119.45(19) . . ?
C31 C30 C25 111.9(2) . . ?
C32 C30 C25 109.5(2) . . ?
C32 C30 C31 110.5(2) . . ?
C34 C33 C29 110.2(2) . . ?
C35 C33 C29 111.9(2) . . ?
C35 C33 C34 108.7(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.156
_oxdiff_exptl_absorpt_empirical_full_min 0.846
####################################################################### 
# 
# 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_AJ39
_database_code_depnum_ccdc_archive 'CCDC 2304555'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2023-10-30 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_chemical_formula_moiety         'C34 H32 Cu N3 O2 S'
_chemical_formula_sum            'C34 H32 Cu N3 O2 S'
_chemical_formula_weight         610.26
_chemical_oxdiff_formula         'C136 H128 Cu4 N12 O8 S4 '
_chemical_oxdiff_usercomment     'from Kaspars'
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
C 0.01920 0.00962 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'
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'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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 0.03256 0.01839 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'
S 0.33537 0.55136 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'
Cu -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.3882(1)
_cell_length_b                   23.1584(3)
_cell_length_c                   12.3933(1)
_cell_angle_alpha                90
_cell_angle_beta                 93.805(1)
_cell_angle_gamma                90
_cell_volume                     2974.93(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21385
_cell_measurement_temperature    140.0(1)
_cell_measurement_theta_max      79.0350
_cell_measurement_theta_min      3.8280
_exptl_absorpt_coefficient_mu    1.969
_exptl_absorpt_correction_T_max  0.90238
_exptl_absorpt_correction_T_min  0.74088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.3624
_exptl_crystal_F_000             1272
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40445
_diffrn_reflns_theta_full        80.4757
_diffrn_reflns_theta_max         80.48
_diffrn_reflns_theta_min         3.82
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9956
_diffrn_measured_fraction_theta_max 0.9956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  15.00   0.50    1.00    --  -49.73  84.00 169.00  174
  2  ω     -1.00  63.00   0.50    1.00    --   49.73 -84.00  49.00  128
  3  ω   -144.00-119.00   0.50    4.20    --  -90.00 -84.00  49.00   50
  4  ω    -90.00 -65.00   0.50    4.20    --  -90.00  84.00 169.00   50
  5  ω     76.00 112.00   0.50    4.20    --  111.50 -84.00  49.00   72
  6  ω    150.00 176.00   0.50    4.20    --  111.50  84.00 169.00   52
  7  ω   -116.00 -88.00   0.50    1.00    --  -49.73 -77.00  90.00   56
  8  ω   -120.00 -88.00   0.50    1.00    --  -49.73 -77.00 120.00   64
  9  ω   -121.00 -93.00   0.50    1.00    --  -49.73 -77.00-180.00   56
 10  ω   -120.00 -90.00   0.50    1.00    --  -49.73 -77.00  60.00   60
 11  ω     91.00 118.00   0.50    1.00    --   49.73  77.00 -60.00   54
 12  ω    -55.00 -19.00   0.50    4.20    --  -90.00  45.00   0.00   72
 13  ω     41.00  67.00   0.50    4.20    --  111.50 -77.00  90.00   52
 14  ω     73.00 107.00   0.50    4.20    --  111.50-125.00-150.00   68
 15  ω     42.00  67.00   0.50    4.20    --  111.50 -61.00-120.00   50
 16  ω    122.00 177.00   0.50    4.20    --  111.50  30.00 -60.00  110
 17  ω    106.00 140.00   0.50    4.20    --  111.50  45.00   0.00   68
 18  ω    146.00 176.00   0.50    4.20    --  111.50  45.00   0.00   60
 19  ω     80.00 111.00   0.50    4.20    --  111.50-125.00-180.00   62
 20  ω     49.00  78.00   0.50    4.20    --  111.50 -77.00 120.00   58
 21  ω     42.00  73.00   0.50    4.20    --  111.50 -77.00   0.00   62
 22  ω    119.00 153.00   0.50    4.20    --  111.50  15.00  90.00   68
 23  ω    107.00 155.00   0.50    4.20    --  111.50  61.00 -60.00   96
 24  ω    106.00 131.00   0.50    4.20    --  111.50  77.00-150.00   50
 25  ω    100.00 152.00   0.50    4.20    --  111.50  61.00 150.00  104
 26  ω    126.00 152.00   0.50    4.20    --  111.50  30.00 -90.00   52
 27  ω    153.00 178.00   0.50    4.20    --  111.50  30.00 -90.00   50
 28  ω     41.00  76.00   0.50    4.20    --  111.50 -77.00  30.00   70
 29  ω     43.00  82.00   0.50    4.20    --  111.50 -94.00 120.00   78
 30  ω    125.00 162.00   0.50    4.20    --  111.50  15.00 -30.00   74
 31  ω    108.00 143.00   0.50    4.20    --  111.50  30.00-180.00   70
 32  ω     42.00  72.00   0.50    4.20    --  111.50-125.00-180.00   60
 33  ω     52.00  88.00   0.50    4.20    --  111.50 -77.00  60.00   72
 34  ω     41.00  66.00   0.50    4.20    --  111.50 -61.00   0.00   50
 35  ω    124.00 175.00   0.50    4.20    --  111.50  77.00  60.00  102
 36  ω     44.00 104.00   0.50    4.20    --  111.50 -94.00  30.00  120
 37  ω    106.00 156.00   0.50    4.20    --  111.50  61.00  90.00  100
 38  ω    110.00 177.00   0.50    4.20    --  111.50  45.00-180.00  134
 39  ω     41.00  90.00   0.50    4.20    --  111.50-125.00 -90.00   98
 40  ω    110.00 164.00   0.50    4.20    --  111.50  61.00-120.00  108
 41  ω    105.00 131.00   0.50    4.20    --  111.50  30.00 150.00   52
 42  ω    142.00 175.00   0.50    4.20    --  111.50  77.00-150.00   66
 43  ω     45.00  79.00   0.50    4.20    --  111.50 -77.00 -90.00   68
 44  ω     47.00  72.00   0.50    4.20    --  111.50 -77.00 150.00   50
 45  ω     44.00  69.00   0.50    4.20    --  111.50 -94.00 -60.00   50
 46  ω     55.00 100.00   0.50    4.20    --  111.50 -94.00 -30.00   90
 47  ω     63.00  89.00   0.50    4.20    --  111.50 -94.00  90.00   52
 48  ω     58.00  84.00   0.50    4.20    --  111.50  -4.00 -20.20   52
 49  ω    125.00 168.00   0.50    4.20    --  111.50 125.00-120.00   86
 50  ω    108.00 133.00   0.50    4.20    --  111.50  77.00  30.00   50
 51  ω     95.00 128.00   0.50    4.20    --  111.50  77.00 150.00   66
 52  ω    111.00 136.00   0.50    4.20    --  111.50 -88.00 -42.16   50
 53  ω     43.00  68.00   0.50    4.20    --  111.50 -61.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1273252000
_diffrn_orient_matrix_UB_12      0.0194449000
_diffrn_orient_matrix_UB_13      -0.0599575000
_diffrn_orient_matrix_UB_21      -0.0666118000
_diffrn_orient_matrix_UB_22      -0.0551792000
_diffrn_orient_matrix_UB_23      0.0376639000
_diffrn_orient_matrix_UB_31      -0.0379765000
_diffrn_orient_matrix_UB_32      0.0316592000
_diffrn_orient_matrix_UB_33      0.1025038000
_diffrn_oxdiff_digest_frames     
;
0102ce39ccb386a1a877e50e341789c015000302814
;
_diffrn_oxdiff_digest_hkl        
;
01dc5f7bc1904e0848fd8181706cd7d7f7a59d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                5975
_reflns_number_total             6494
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.07
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.9839
_refine_diff_density_min         -0.4553
_refine_diff_density_rms         0.0634
_refine_ls_d_res_high            0.7817
_refine_ls_d_res_low             11.5792
_refine_ls_goodness_of_fit_ref   1.0302
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.0302
_refine_ls_shift/su_max          0.0054
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+1.9421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1319
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.4 times of:
  {H35a,H35b,H35c} of C35
 At 1.5 times of:
  {H17a,H17b,H17c} of C17, {H18a,H18b,H18c} of C18, {H20a,H20b,H20c} of C20,
  {H21a,H21b,H21c} of C21
2.a Ternary CH refined with riding coordinates:
 C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C24(H24),
 C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C20(H20a,H20b,H20c), C21(H21a,H21b,
 H21c), C35(H35a,H35b,H35c)
;
_atom_sites_solution_primary     dual
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
Cu1 Cu 0.63639(3) 0.404571(12) 0.58993(2) 0.03655(11) Uani 1.000000 .
C1 C 0.78155(19) 0.41804(8) 0.68445(17) 0.0353(4) Uani 1.000000 .
N2 N 0.82116(16) 0.38385(7) 0.77069(13) 0.0349(3) Uani 1.000000 .
C3 C 0.9322(2) 0.40452(9) 0.82769(18) 0.0417(5) Uani 1.000000 .
C3A C 0.9609(2) 0.45354(10) 0.7742(2) 0.0456(5) Uani 1.000000 .
S4 S 1.07317(6) 0.51094(3) 0.77768(6) 0.05876(19) Uani 1.000000 .
C4A C 0.9966(3) 0.54118(10) 0.6594(2) 0.0544(6) Uani 1.000000 .
C5 C 1.0319(3) 0.59113(11) 0.6046(3) 0.0668(9) Uani 1.000000 .
H5 H 1.1052(3) 0.61318(11) 0.6292(3) 0.0802(11) Uiso 1.000000 R
C6 C 0.9564(3) 0.60722(11) 0.5133(3) 0.0674(9) Uani 1.000000 .
H6 H 0.9781(3) 0.64100(11) 0.4750(3) 0.0809(11) Uiso 1.000000 R
C7 C 0.8507(3) 0.57547(10) 0.4769(2) 0.0577(7) Uani 1.000000 .
H7 H 0.8008(3) 0.58775(10) 0.4141(2) 0.0693(8) Uiso 1.000000 R
C8 C 0.8151(3) 0.52555(9) 0.5303(2) 0.0486(5) Uani 1.000000 .
H8 H 0.7425(3) 0.50336(9) 0.5046(2) 0.0583(7) Uiso 1.000000 R
C8A C 0.8891(2) 0.50969(9) 0.6216(2) 0.0453(5) Uani 1.000000 .
N9 N 0.87012(17) 0.46077(7) 0.68857(15) 0.0391(4) Uani 1.000000 .
C10 C 0.75423(19) 0.33104(8) 0.79663(15) 0.0338(4) Uani 1.000000 .
C11 C 0.65273(19) 0.33413(9) 0.86533(16) 0.0354(4) Uani 1.000000 .
C12 C 0.5885(2) 0.28243(9) 0.88525(17) 0.0379(4) Uani 1.000000 .
H12 H 0.5194(2) 0.28268(9) 0.93185(17) 0.0455(5) Uiso 1.000000 R
C13 C 0.6234(2) 0.23104(9) 0.83849(17) 0.0393(4) Uani 1.000000 .
H13 H 0.5778(2) 0.19660(9) 0.85262(17) 0.0472(5) Uiso 1.000000 R
C14 C 0.7242(2) 0.22948(9) 0.77143(16) 0.0375(4) Uani 1.000000 .
H14 H 0.7471(2) 0.19391(9) 0.73969(16) 0.0450(5) Uiso 1.000000 R
C15 C 0.79293(19) 0.27951(9) 0.74957(16) 0.0347(4) Uani 1.000000 .
C16 C 0.6099(2) 0.38975(9) 0.91740(19) 0.0430(5) Uani 1.000000 .
H16 H 0.6627(2) 0.42217(9) 0.89054(19) 0.0516(6) Uiso 1.000000 R
C17 C 0.6326(3) 0.38697(12) 1.0407(2) 0.0582(6) Uani 1.000000 .
H17a H 0.5784(17) 0.3566(7) 1.0690(3) 0.0874(9) Uiso 1.000000 GR
H17b H 0.7236(6) 0.3783(10) 1.0599(2) 0.0874(9) Uiso 1.000000 GR
H17c H 0.610(2) 0.4242(3) 1.0720(3) 0.0874(9) Uiso 1.000000 GR
C18 C 0.4686(3) 0.40219(11) 0.8854(3) 0.0580(7) Uani 1.000000 .
H18a H 0.4558(5) 0.4039(10) 0.8064(3) 0.0869(10) Uiso 1.000000 GR
H18b H 0.4149(3) 0.3714(5) 0.9128(16) 0.0869(10) Uiso 1.000000 GR
H18c H 0.4443(6) 0.4393(5) 0.9163(15) 0.0869(10) Uiso 1.000000 GR
C19 C 0.9019(2) 0.27610(10) 0.67416(17) 0.0395(4) Uani 1.000000 .
H19 H 0.949(3) 0.3099(12) 0.685(2) 0.043(7) Uiso 1.000000 .
C20 C 0.9903(2) 0.22417(13) 0.7014(2) 0.0556(6) Uani 1.000000 .
H20a H 1.0177(18) 0.2248(6) 0.7786(4) 0.0834(9) Uiso 1.000000 GR
H20b H 0.9432(7) 0.18830(13) 0.6842(17) 0.0834(9) Uiso 1.000000 GR
H20c H 1.0662(11) 0.2263(5) 0.6587(14) 0.0834(9) Uiso 1.000000 GR
C21 C 0.8487(3) 0.27151(11) 0.55715(19) 0.0498(5) Uani 1.000000 .
H21a H 0.7928(16) 0.2375(5) 0.5487(4) 0.0748(8) Uiso 1.000000 GR
H21b H 0.7987(17) 0.3063(4) 0.5374(5) 0.0748(8) Uiso 1.000000 GR
H21c H 0.9202(3) 0.2678(9) 0.5099(2) 0.0748(8) Uiso 1.000000 GR
N22 N 0.49357(17) 0.38259(7) 0.50154(15) 0.0379(4) Uani 1.000000 .
C23 C 0.4447(2) 0.40247(8) 0.40178(17) 0.0380(4) Uani 1.000000 .
C24 C 0.4813(2) 0.45186(10) 0.3455(2) 0.0471(5) Uani 1.000000 .
H24 H 0.5484(2) 0.47635(10) 0.3744(2) 0.0565(6) Uiso 1.000000 R
C25 C 0.4170(3) 0.46371(11) 0.2471(2) 0.0527(6) Uani 1.000000 .
H25 H 0.4413(3) 0.49679(11) 0.2079(2) 0.0633(7) Uiso 1.000000 R
C26 C 0.3177(3) 0.42892(11) 0.20314(19) 0.0510(6) Uani 1.000000 .
H26 H 0.2748(3) 0.43883(11) 0.13559(19) 0.0612(7) Uiso 1.000000 R
C27 C 0.2810(2) 0.37987(10) 0.25733(18) 0.0442(5) Uani 1.000000 .
H27 H 0.2130(2) 0.35611(10) 0.22770(18) 0.0530(6) Uiso 1.000000 R
C28 C 0.3460(2) 0.36593(9) 0.35667(17) 0.0377(4) Uani 1.000000 .
C29 C 0.3350(2) 0.31969(9) 0.43338(17) 0.0367(4) Uani 1.000000 .
C30 C 0.2618(2) 0.26904(10) 0.43590(19) 0.0416(4) Uani 1.000000 .
H30 H 0.2012(2) 0.25973(10) 0.37768(19) 0.0499(5) Uiso 1.000000 R
C31 C 0.2788(2) 0.23267(10) 0.52450(19) 0.0430(5) Uani 1.000000 .
H31 H 0.2298(2) 0.19811(10) 0.52667(19) 0.0516(5) Uiso 1.000000 R
C32 C 0.3673(2) 0.24625(10) 0.61078(18) 0.0432(5) Uani 1.000000 .
H32 H 0.3763(2) 0.22110(10) 0.67137(18) 0.0518(6) Uiso 1.000000 R
C33 C 0.4417(2) 0.29541(9) 0.60944(17) 0.0395(4) Uani 1.000000 .
H33 H 0.5024(2) 0.30411(9) 0.66790(17) 0.0474(5) Uiso 1.000000 R
C34 C 0.42589(19) 0.33231(8) 0.52008(16) 0.0356(4) Uani 1.000000 .
C35 C 0.9966(3) 0.37435(12) 0.9216(2) 0.0543(6) Uani 1.000000 .
H35a H 0.9376(8) 0.3722(8) 0.9800(6) 0.0760(8) Uiso 1.000000 GR
H35b H 1.0204(18) 0.3352(3) 0.9003(5) 0.0760(8) Uiso 1.000000 GR
H35c H 1.0744(11) 0.3956(5) 0.9469(11) 0.0760(8) Uiso 1.000000 GR
O1 O 1.19980(19) 0.49060(10) 0.7605(2) 0.0734(6) Uani 1.000000 .
O2 O 1.0567(2) 0.54727(10) 0.8690(2) 0.0795(7) Uani 1.000000 .


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
Cu1 C1 1.873(2) . ?
Cu1 N22 1.8560(18) . ?
C1 N2 1.371(3) . ?
C1 N9 1.350(2) . ?
N2 C3 1.397(3) . ?
N2 C10 1.453(2) . ?
C3 C3A 1.358(3) . ?
C3 C35 1.479(4) . ?
C3A S4 1.767(2) . ?
C3A N9 1.382(3) . ?
S4 C4A 1.765(3) . ?
S4 O1 1.427(2) . ?
S4 O2 1.430(2) . ?
C4A C5 1.403(4) . ?
C4A C8A 1.389(4) . ?
C5 C6 1.384(5) . ?
C6 C7 1.372(5) . ?
C7 C8 1.394(3) . ?
C8 C8A 1.375(4) . ?
C8A N9 1.426(3) . ?
C10 C11 1.400(3) . ?
C10 C15 1.399(3) . ?
C11 C12 1.401(3) . ?
C11 C16 1.521(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.379(3) . ?
C14 C15 1.397(3) . ?
C15 C19 1.517(3) . ?
C16 C17 1.532(4) . ?
C16 C18 1.522(4) . ?
C19 C20 1.537(3) . ?
C19 C21 1.521(3) . ?
N22 C23 1.384(3) . ?
N22 C34 1.387(3) . ?
C23 C24 1.405(3) . ?
C23 C28 1.416(3) . ?
C24 C25 1.379(4) . ?
C25 C26 1.391(4) . ?
C26 C27 1.386(4) . ?
C27 C28 1.402(3) . ?
C28 C29 1.441(3) . ?
C29 C30 1.400(3) . ?
C29 C34 1.413(3) . ?
C30 C31 1.386(3) . ?
C31 C32 1.399(3) . ?
C32 C33 1.376(3) . ?
C33 C34 1.400(3) . ?

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
N22 Cu1 C1 173.50(8) . . ?
N2 C1 Cu1 125.36(14) . . ?
N9 C1 Cu1 131.61(16) . . ?
N9 C1 N2 103.02(18) . . ?
C3 N2 C1 113.04(17) . . ?
C10 N2 C1 122.35(16) . . ?
C10 N2 C3 124.60(17) . . ?
C3A C3 N2 103.9(2) . . ?
C35 C3 N2 123.4(2) . . ?
C35 C3 C3A 132.6(2) . . ?
S4 C3A C3 141.5(2) . . ?
N9 C3A C3 108.40(19) . . ?
N9 C3A S4 110.09(17) . . ?
C4A S4 C3A 91.02(12) . . ?
O1 S4 C3A 111.20(12) . . ?
O1 S4 C4A 112.08(14) . . ?
O2 S4 C3A 110.42(12) . . ?
O2 S4 C4A 110.68(15) . . ?
O2 S4 O1 118.20(15) . . ?
C5 C4A S4 127.7(2) . . ?
C8A C4A S4 112.32(18) . . ?
C8A C4A C5 120.0(3) . . ?
C6 C5 C4A 117.8(3) . . ?
C7 C6 C5 121.5(2) . . ?
C8 C7 C6 121.3(3) . . ?
C8A C8 C7 117.4(3) . . ?
C8 C8A C4A 122.1(2) . . ?
N9 C8A C4A 111.1(2) . . ?
N9 C8A C8 126.9(2) . . ?
C3A N9 C1 111.65(18) . . ?
C8A N9 C1 132.9(2) . . ?
C8A N9 C3A 115.43(18) . . ?
C11 C10 N2 118.83(17) . . ?
C15 C10 N2 118.08(17) . . ?
C15 C10 C11 123.08(17) . . ?
C12 C11 C10 116.77(18) . . ?
C16 C11 C10 123.70(18) . . ?
C16 C11 C12 119.52(18) . . ?
C13 C12 C11 121.35(19) . . ?
C14 C13 C12 120.39(19) . . ?
C15 C14 C13 120.89(19) . . ?
C14 C15 C10 117.51(18) . . ?
C19 C15 C10 123.23(18) . . ?
C19 C15 C14 119.23(18) . . ?
C17 C16 C11 110.96(19) . . ?
C18 C16 C11 110.7(2) . . ?
C18 C16 C17 110.5(2) . . ?
C20 C19 C15 111.40(18) . . ?
C21 C19 C15 110.63(18) . . ?
C21 C19 C20 109.2(2) . . ?
C23 N22 Cu1 131.86(14) . . ?
C34 N22 Cu1 121.77(14) . . ?
C34 N22 C23 105.52(17) . . ?
C24 C23 N22 128.3(2) . . ?
C28 C23 N22 111.52(18) . . ?
C28 C23 C24 120.2(2) . . ?
C25 C24 C23 118.0(2) . . ?
C26 C25 C24 122.3(2) . . ?
C27 C26 C25 120.4(2) . . ?
C28 C27 C26 118.8(2) . . ?
C27 C28 C23 120.2(2) . . ?
C29 C28 C23 105.71(18) . . ?
C29 C28 C27 134.1(2) . . ?
C30 C29 C28 134.8(2) . . ?
C34 C29 C28 105.65(18) . . ?
C34 C29 C30 119.55(19) . . ?
C31 C30 C29 119.1(2) . . ?
C32 C31 C30 120.8(2) . . ?
C33 C32 C31 121.2(2) . . ?
C34 C33 C32 118.6(2) . . ?
C29 C34 N22 111.59(18) . . ?
C33 C34 N22 127.55(19) . . ?
C33 C34 C29 120.85(18) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.728
