# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_q22019js_0m
_database_code_depnum_ccdc_archive 'CCDC 2258097'
loop_
_audit_author_name
_audit_author_address
'Kuldip Singh'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
_audit_creation_date             2022-02-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H19 Cl2 Cu F N4 O3 S), 1.5(H2 O)'
_chemical_formula_sum            'C46 H41 Cl4 Cu2 F2 N8 O7.50 S2'
_chemical_formula_weight         1196.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.1461(6)
_cell_length_b                   8.5293(7)
_cell_length_c                   19.2202(16)
_cell_angle_alpha                88.390(3)
_cell_angle_beta                 78.390(3)
_cell_angle_gamma                72.100(3)
_cell_volume                     1243.97(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8859
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      55.044
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.459
_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_T_max  0.7509
_exptl_absorpt_correction_T_min  0.4850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1432 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.6459.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             609
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1997
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14856
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        55.040
_diffrn_reflns_theta_max         55.040
_diffrn_reflns_theta_min         2.348
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-IIICCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2640
_reflns_number_total             3111
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3111
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0866P)²+2.7909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1712
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
2. Restrained distances
 O4-H4B = O4-H4C
 0.86 with sigma of 0.02
 H4B-H4C
 1.41 with sigma of 0.02
 C18-C23
 1.39 with sigma of 0.01
3. Others
 Fixed Sof: O4(0.75) H4B(0.75) H4C(0.75)
4.a Riding coordinates:
 N4(H4), O4(H4B,H4C)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
  C15(H15), C19(H19), C20(H20), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.00828(9) -0.05013(8) 0.09863(4) 0.0231(3) Uani 1 1 d . . . . .
Cl1 Cl 1.11319(17) -0.18647(15) 0.21132(8) 0.0316(4) Uani 1 1 d . . . . .
Cl2 Cl 1.21794(16) -0.19065(15) 0.00885(7) 0.0289(4) Uani 1 1 d . . . . .
S1 S -0.13753(16) 0.61360(16) 0.38414(8) 0.0289(4) Uani 1 1 d . . . . .
F1 F -0.3884(5) 1.2706(4) 0.5218(2) 0.0558(11) Uani 1 1 d . . . . .
O1 O 0.3967(4) 0.3628(4) 0.3129(2) 0.0289(9) Uani 1 1 d . . . . .
O2 O -0.1306(5) 0.4946(5) 0.4378(2) 0.0413(11) Uani 1 1 d . . . . .
O3 O -0.2389(5) 0.6159(5) 0.3316(2) 0.0409(11) Uani 1 1 d . . . . .
N1 N 1.1028(5) 0.1410(5) 0.1117(2) 0.0205(10) Uani 1 1 d . . . . .
N2 N 0.8069(5) 0.0958(5) 0.1625(2) 0.0207(10) Uani 1 1 d . . . . .
N3 N 0.8317(5) -0.1765(5) 0.1024(2) 0.0200(10) Uani 1 1 d . . . . .
N4 N 0.0612(5) 0.5891(5) 0.3408(2) 0.0243(10) Uani 1 1 d . . . . .
H4 H 0.058823 0.649096 0.301960 0.029 Uiso 1 1 d R U . . .
C1 C 1.2601(6) 0.1527(6) 0.0823(3) 0.0251(13) Uani 1 1 d . . . . .
H1 H 1.337815 0.068403 0.049343 0.030 Uiso 1 1 calc R U . . .
C2 C 1.3151(7) 0.2833(6) 0.0978(3) 0.0290(14) Uani 1 1 d . . . . .
H2 H 1.428528 0.288785 0.075878 0.035 Uiso 1 1 calc R U . . .
C3 C 1.2030(7) 0.4048(6) 0.1454(3) 0.0295(14) Uani 1 1 d . . . . .
H3 H 1.238532 0.495331 0.156999 0.035 Uiso 1 1 calc R U . . .
C4 C 1.0374(6) 0.3949(6) 0.1764(3) 0.0264(13) Uani 1 1 d . . . . .
H4A H 0.957967 0.478322 0.209285 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9907(6) 0.2619(6) 0.1586(3) 0.0210(12) Uani 1 1 d . . . . .
C6 C 0.8184(6) 0.2339(6) 0.1891(3) 0.0215(12) Uani 1 1 d . . . . .
C7 C 0.6849(6) 0.3330(6) 0.2391(3) 0.0231(12) Uani 1 1 d . . . . .
H7 H 0.693335 0.432695 0.256618 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5353(6) 0.2824(6) 0.2635(3) 0.0222(12) Uani 1 1 d . . . . .
C9 C 0.5254(6) 0.1380(6) 0.2357(3) 0.0238(13) Uani 1 1 d . . . . .
H9 H 0.424804 0.102625 0.251655 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6636(6) 0.0467(6) 0.1848(3) 0.0196(12) Uani 1 1 d . . . . .
C11 C 0.6773(7) -0.1095(6) 0.1478(3) 0.0241(13) Uani 1 1 d . . . . .
C12 C 0.5404(7) -0.1790(6) 0.1584(3) 0.0288(14) Uani 1 1 d . . . . .
H12 H 0.432989 -0.129836 0.191018 0.035 Uiso 1 1 calc R U . . .
C13 C 0.5665(7) -0.3218(6) 0.1199(3) 0.0310(14) Uani 1 1 d . . . . .
H13 H 0.474806 -0.370767 0.124884 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7241(7) -0.3935(6) 0.0746(3) 0.0296(14) Uani 1 1 d . . . . .
H14 H 0.744043 -0.493423 0.048906 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8538(7) -0.3165(6) 0.0669(3) 0.0269(13) Uani 1 1 d . . . . .
H15 H 0.962809 -0.365344 0.035202 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3757(7) 0.5302(6) 0.3342(3) 0.0289(13) Uani 1 1 d . . . . .
H16A H 0.384867 0.598689 0.291966 0.035 Uiso 1 1 calc R U . . .
H16B H 0.467746 0.532592 0.360419 0.035 Uiso 1 1 calc R U . . .
C17 C 0.1943(6) 0.5945(7) 0.3815(3) 0.0279(13) Uani 1 1 d . . . . .
H17A H 0.186465 0.525718 0.423697 0.034 Uiso 1 1 calc R U . . .
H17B H 0.173184 0.709181 0.398125 0.034 Uiso 1 1 calc R U . . .
C18 C -0.2131(6) 0.8104(6) 0.4273(3) 0.0288(14) Uani 1 1 d D . . . .
C19 C -0.1949(10) 0.8292(8) 0.4949(4) 0.0501(18) Uani 1 1 d . . . . .
H19 H -0.142470 0.735800 0.519975 0.060 Uiso 1 1 calc R U . . .
C20 C -0.2535(10) 0.9859(8) 0.5273(4) 0.0539(19) Uani 1 1 d . . . . .
H20 H -0.243629 1.000823 0.574884 0.065 Uiso 1 1 calc R U . . .
C21 C -0.3251(7) 1.1173(7) 0.4893(3) 0.0384(16) Uani 1 1 d . . . . .
C22 C -0.3428(11) 1.1001(8) 0.4230(4) 0.069(3) Uani 1 1 d . . . . .
H22 H -0.395366 1.194149 0.398299 0.083 Uiso 1 1 calc R U . . .
C23 C -0.2846(10) 0.9455(7) 0.3900(4) 0.062(2) Uani 1 1 d D . . . .
H23 H -0.293987 0.932659 0.342202 0.074 Uiso 1 1 calc R U . . .
O4 O 0.1488(7) 0.0794(7) 0.3134(3) 0.0474(15) Uani 0.75 1 d D . P . .
H4B H 0.114948 0.021762 0.288284 0.057 Uiso 0.75 1 d DR U P . .
H4C H 0.067258 0.158112 0.335414 0.057 Uiso 0.75 1 d DR U 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 2.6012(15) . ?
Cu1 Cl2 2.2366(14) . ?
Cu1 N1 2.046(4) . ?
Cu1 N2 1.941(4) . ?
Cu1 N3 2.035(4) . ?
S1 O2 1.424(4) . ?
S1 O3 1.423(4) . ?
S1 N4 1.617(4) . ?
S1 C18 1.767(5) . ?
F1 C21 1.367(7) . ?
O1 C8 1.332(7) . ?
O1 C16 1.446(6) . ?
N1 C1 1.325(7) . ?
N1 C5 1.361(7) . ?
N2 C6 1.334(6) . ?
N2 C10 1.345(6) . ?
N3 C11 1.347(7) . ?
N3 C15 1.337(6) . ?
N4 H4 0.8938 . ?
N4 C17 1.472(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(7) . ?
C4 H4A 0.9500 . ?
C4 C5 1.374(7) . ?
C5 C6 1.495(7) . ?
C6 C7 1.371(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(7) . ?
C8 C9 1.387(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(8) . ?
C10 C11 1.490(7) . ?
C11 C12 1.395(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(7) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.355(9) . ?
C18 C23 1.374(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.361(9) . ?
C21 C22 1.327(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(9) . ?
C23 H23 0.9500 . ?
O4 H4B 0.8377 . ?
O4 H4C 0.8365 . ?

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
Cl2 Cu1 Cl1 103.70(5) . . ?
N1 Cu1 Cl1 90.76(12) . . ?
N1 Cu1 Cl2 99.67(13) . . ?
N2 Cu1 Cl1 87.10(12) . . ?
N2 Cu1 Cl2 169.19(13) . . ?
N2 Cu1 N1 79.57(16) . . ?
N2 Cu1 N3 79.99(16) . . ?
N3 Cu1 Cl1 92.91(12) . . ?
N3 Cu1 Cl2 99.52(12) . . ?
N3 Cu1 N1 159.01(16) . . ?
O2 S1 N4 108.2(2) . . ?
O2 S1 C18 107.5(3) . . ?
O3 S1 O2 119.7(2) . . ?
O3 S1 N4 105.7(2) . . ?
O3 S1 C18 108.2(2) . . ?
N4 S1 C18 107.0(2) . . ?
C8 O1 C16 119.6(4) . . ?
C1 N1 Cu1 126.8(3) . . ?
C1 N1 C5 119.1(4) . . ?
C5 N1 Cu1 114.0(3) . . ?
C6 N2 Cu1 120.0(3) . . ?
C6 N2 C10 121.0(4) . . ?
C10 N2 Cu1 118.7(3) . . ?
C11 N3 Cu1 114.2(3) . . ?
C15 N3 Cu1 127.7(3) . . ?
C15 N3 C11 118.1(4) . . ?
S1 N4 H4 109.9 . . ?
C17 N4 S1 117.9(4) . . ?
C17 N4 H4 115.5 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(5) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H4A 120.7 . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 C6 114.2(4) . . ?
C4 C5 C6 124.3(5) . . ?
N2 C6 C5 112.0(4) . . ?
N2 C6 C7 121.9(5) . . ?
C7 C6 C5 126.2(4) . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C8 117.8(5) . . ?
C8 C7 H7 121.1 . . ?
O1 C8 C7 125.1(5) . . ?
O1 C8 C9 115.2(4) . . ?
C9 C8 C7 119.7(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(5) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 120.6(4) . . ?
N2 C10 C11 112.2(4) . . ?
C9 C10 C11 127.2(4) . . ?
N3 C11 C10 114.5(4) . . ?
N3 C11 C12 122.7(5) . . ?
C12 C11 C10 122.8(5) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 117.6(5) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.5(5) . . ?
C15 C14 H14 120.8 . . ?
N3 C15 C14 122.7(5) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
O1 C16 H16A 110.4 . . ?
O1 C16 H16B 110.4 . . ?
O1 C16 C17 106.5(4) . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
N4 C17 C16 108.9(4) . . ?
N4 C17 H17A 109.9 . . ?
N4 C17 H17B 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 S1 120.9(4) . . ?
C19 C18 C23 120.4(5) . . ?
C23 C18 S1 118.7(5) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(6) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(6) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 F1 118.7(6) . . ?
C22 C21 F1 119.2(6) . . ?
C22 C21 C20 122.1(6) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 119.2(6) . . ?
C18 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
H4B O4 H4C 113.7 . . ?

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
Cu1 N1 C1 C2 -176.2(4) . . . . ?
Cu1 N1 C5 C4 176.5(4) . . . . ?
Cu1 N1 C5 C6 -2.2(5) . . . . ?
Cu1 N2 C6 C5 5.0(6) . . . . ?
Cu1 N2 C6 C7 -174.2(4) . . . . ?
Cu1 N2 C10 C9 173.1(4) . . . . ?
Cu1 N2 C10 C11 -7.2(6) . . . . ?
Cu1 N3 C11 C10 1.8(5) . . . . ?
Cu1 N3 C11 C12 -179.3(4) . . . . ?
Cu1 N3 C15 C14 179.0(4) . . . . ?
S1 N4 C17 C16 167.0(3) . . . . ?
S1 C18 C19 C20 179.1(5) . . . . ?
S1 C18 C23 C22 -179.5(7) . . . . ?
F1 C21 C22 C23 -177.9(7) . . . . ?
O1 C8 C9 C10 -179.5(4) . . . . ?
O1 C16 C17 N4 -60.1(5) . . . . ?
O2 S1 N4 C17 -55.2(4) . . . . ?
O2 S1 C18 C19 23.1(6) . . . . ?
O2 S1 C18 C23 -159.4(5) . . . . ?
O3 S1 N4 C17 175.5(4) . . . . ?
O3 S1 C18 C19 153.7(5) . . . . ?
O3 S1 C18 C23 -28.8(6) . . . . ?
N1 C1 C2 C3 0.1(8) . . . . ?
N1 C5 C6 N2 -1.5(6) . . . . ?
N1 C5 C6 C7 177.6(5) . . . . ?
N2 C6 C7 C8 1.8(8) . . . . ?
N2 C10 C11 N3 3.3(6) . . . . ?
N2 C10 C11 C12 -175.6(5) . . . . ?
N3 C11 C12 C13 -0.4(8) . . . . ?
N4 S1 C18 C19 -92.9(6) . . . . ?
N4 S1 C18 C23 84.6(6) . . . . ?
C1 N1 C5 C4 -0.4(7) . . . . ?
C1 N1 C5 C6 -179.2(4) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 N1 0.1(8) . . . . ?
C3 C4 C5 C6 178.7(5) . . . . ?
C4 C5 C6 N2 179.8(5) . . . . ?
C4 C5 C6 C7 -1.1(8) . . . . ?
C5 N1 C1 C2 0.3(8) . . . . ?
C5 C6 C7 C8 -177.3(5) . . . . ?
C6 N2 C10 C9 -0.1(7) . . . . ?
C6 N2 C10 C11 179.5(4) . . . . ?
C6 C7 C8 O1 178.4(5) . . . . ?
C6 C7 C8 C9 -1.3(8) . . . . ?
C7 C8 C9 C10 0.2(8) . . . . ?
C8 O1 C16 C17 171.4(4) . . . . ?
C8 C9 C10 N2 0.5(8) . . . . ?
C8 C9 C10 C11 -179.0(5) . . . . ?
C9 C10 C11 N3 -177.1(5) . . . . ?
C9 C10 C11 C12 3.9(9) . . . . ?
C10 N2 C6 C5 178.1(4) . . . . ?
C10 N2 C6 C7 -1.0(7) . . . . ?
C10 C11 C12 C13 178.4(5) . . . . ?
C11 N3 C15 C14 0.7(8) . . . . ?
C11 C12 C13 C14 1.7(8) . . . . ?
C12 C13 C14 C15 -1.8(8) . . . . ?
C13 C14 C15 N3 0.6(8) . . . . ?
C15 N3 C11 C10 -179.7(4) . . . . ?
C15 N3 C11 C12 -0.8(8) . . . . ?
C16 O1 C8 C7 13.5(7) . . . . ?
C16 O1 C8 C9 -166.8(5) . . . . ?
C18 S1 N4 C17 60.3(4) . . . . ?
C18 C19 C20 C21 -1.2(11) . . . . ?
C19 C18 C23 C22 -2.0(12) . . . . ?
C19 C20 C21 F1 177.7(6) . . . . ?
C19 C20 C21 C22 0.9(12) . . . . ?
C20 C21 C22 C23 -1.2(14) . . . . ?
C21 C22 C23 C18 1.7(14) . . . . ?
C23 C18 C19 C20 1.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_q22019js_0m         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: ...The crystals were weakly diffracting did not diffract
to high angles.
;
####################################################################### 
# 
# 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_q22052js_0m
_database_code_depnum_ccdc_archive 'CCDC 2258100'
loop_
_audit_author_name
_audit_author_address
'Kuldip Singh'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
_audit_creation_date             2022-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 Cl2 Cu F3 N4 O3 S, C2 H3 N'
_chemical_formula_sum            'C26 H22 Cl2 Cu F3 N5 O3 S'
_chemical_formula_weight         675.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3057(6)
_cell_length_b                   8.5238(6)
_cell_length_c                   20.6586(14)
_cell_angle_alpha                87.401(2)
_cell_angle_beta                 80.917(2)
_cell_angle_gamma                71.980(2)
_cell_volume                     1373.36(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.278
_cell_measurement_theta_min      4.335
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.361
_exptl_absorpt_coefficient_mu    4.157
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1407 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.6286.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20455
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.319
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5067
_reflns_number_total             5383
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.151
_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)+(0.0625P)²+3.6151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-F1A \\sim C24-F1B \\sim C24-F2A \\sim C24-F2B \\sim C24-F3A \\sim C24-F3B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F1A \\sim F1B \\sim F2A \\sim F2B \\sim F3A \\sim F3B \\sim C21 \\sim C24 \\sim
C24 \\sim C24 \\sim C24 \\sim C24 \\sim C24 \\sim C24: within 2A with sigma of
0.0075 and sigma for terminal atoms of 0.015 within 2A
4. Rigid body (RIGU) restrains
 F1A, F1B, F2A, F2B, F3A, F3B, C21, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F1A(0.5) F1B(0.5) F2A(0.6) F2B(0.4) F3A(0.5) F3B(0.5)
6.a Riding coordinates:
 N4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
  C15(H15), C19(H19), C20(H20), C22(H22), C23(H23)
6.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.03026(6) 1.06226(5) 0.90879(2) 0.01938(16) Uani 1 1 d . . . . .
Cl1 Cl -0.22097(10) 1.19704(10) 0.99227(4) 0.0266(2) Uani 1 1 d . . . . .
Cl2 Cl -0.15105(11) 1.20594(10) 0.80728(4) 0.0278(2) Uani 1 1 d . . . . .
S1 S 1.05073(11) 0.43594(10) 0.64051(4) 0.0266(2) Uani 1 1 d . . . . .
F1A F 1.4624(10) -0.2319(12) 0.4532(5) 0.0689(17) Uani 0.5 1 d D U P A .
F1B F 1.3927(11) -0.2430(13) 0.4563(5) 0.0745(18) Uani 0.5 1 d D U P A .
F2A F 1.5598(8) -0.2942(8) 0.5240(4) 0.0678(14) Uani 0.6 1 d D U P A 1
F2B F 1.4935(17) -0.3390(13) 0.5478(6) 0.084(3) Uani 0.4 1 d D U P A 2
F3A F 1.3504(11) -0.3505(8) 0.5605(4) 0.084(2) Uani 0.5 1 d D U P A 1
F3B F 1.2687(8) -0.3043(8) 0.5063(4) 0.0682(15) Uani 0.5 1 d D U P A 2
O1 O 0.5483(3) 0.6494(3) 0.71627(13) 0.0305(6) Uani 1 1 d . . . . .
O2 O 1.0129(4) 0.5544(4) 0.58974(14) 0.0396(6) Uani 1 1 d . . . . .
O3 O 1.1535(4) 0.4543(4) 0.68756(14) 0.0384(6) Uani 1 1 d . . . . .
N1 N 0.1479(4) 1.1844(3) 0.90581(13) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.1601(3) 0.9159(3) 0.85192(12) 0.0185(5) Uani 1 1 d . . . . .
N3 N -0.1239(3) 0.8706(3) 0.89898(13) 0.0202(5) Uani 1 1 d . . . . .
N4 N 0.8720(4) 0.4296(4) 0.68225(14) 0.0248(6) Uani 1 1 d . . . . .
H4 H 0.891772 0.364285 0.713838 0.030 Uiso 1 1 d R U . . .
C1 C 0.1316(5) 1.3227(4) 0.93814(16) 0.0244(7) Uani 1 1 d . . . . .
H1 H 0.028058 1.371822 0.966669 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2600(5) 1.3963(4) 0.93149(18) 0.0281(7) Uani 1 1 d . . . . .
H2 H 0.244781 1.494385 0.955008 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4107(5) 1.3250(4) 0.89009(18) 0.0284(7) Uani 1 1 d . . . . .
H3 H 0.501368 1.372497 0.885402 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4286(5) 1.1840(4) 0.85549(18) 0.0277(7) Uani 1 1 d . . . . .
H4A H 0.530374 1.134369 0.826085 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2940(4) 1.1163(4) 0.86474(16) 0.0210(6) Uani 1 1 d . . . . .
C6 C 0.2997(4) 0.9632(4) 0.83220(16) 0.0205(6) Uani 1 1 d . . . . .
C7 C 0.4308(4) 0.8727(4) 0.78627(17) 0.0245(7) Uani 1 1 d . . . . .
H7 H 0.528425 0.907740 0.771730 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4168(4) 0.7278(4) 0.76151(16) 0.0244(7) Uani 1 1 d . . . . .
C9 C 0.2724(4) 0.6775(4) 0.78347(16) 0.0222(6) Uani 1 1 d . . . . .
H9 H 0.262006 0.578306 0.768037 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1443(4) 0.7786(4) 0.82893(15) 0.0196(6) Uani 1 1 d . . . . .
C11 C -0.0208(4) 0.7522(4) 0.85583(15) 0.0200(6) Uani 1 1 d . . . . .
C12 C -0.0715(5) 0.6199(4) 0.83982(18) 0.0260(7) Uani 1 1 d . . . . .
H12 H 0.001621 0.537889 0.809656 0.031 Uiso 1 1 calc R U . . .
C13 C -0.2304(5) 0.6092(4) 0.86854(18) 0.0289(7) Uani 1 1 d . . . . .
H13 H -0.267419 0.519651 0.858289 0.035 Uiso 1 1 calc R U . . .
C14 C -0.3343(5) 0.7302(5) 0.91220(18) 0.0280(7) Uani 1 1 d . . . . .
H14 H -0.443330 0.724733 0.932480 0.034 Uiso 1 1 calc R U . . .
C15 C -0.2769(4) 0.8597(4) 0.92596(16) 0.0240(7) Uani 1 1 d . . . . .
H15 H -0.348980 0.943418 0.955602 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5636(5) 0.4856(4) 0.69555(18) 0.0274(7) Uani 1 1 d . . . . .
H16A H 0.465491 0.487004 0.673623 0.033 Uiso 1 1 calc R U . . .
H16B H 0.566981 0.410459 0.733624 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7292(4) 0.4303(4) 0.64838(17) 0.0261(7) Uani 1 1 d . . . . .
H17A H 0.746425 0.318201 0.631823 0.031 Uiso 1 1 calc R U . . .
H17B H 0.724252 0.506191 0.610509 0.031 Uiso 1 1 calc R U . . .
C18 C 1.1547(5) 0.2403(5) 0.60291(17) 0.0275(7) Uani 1 1 d . . . . .
C19 C 1.2728(6) 0.1233(6) 0.6345(2) 0.0419(10) Uani 1 1 d . . . . .
H19 H 1.300234 0.148841 0.674917 0.050 Uiso 1 1 calc R U . . .
C20 C 1.3503(6) -0.0312(6) 0.6064(2) 0.0453(10) Uani 1 1 d . . . . .
H20 H 1.430826 -0.112912 0.627697 0.054 Uiso 1 1 calc R U . . .
C21 C 1.3102(5) -0.0672(5) 0.5469(2) 0.0368(8) Uani 1 1 d . U . . .
C22 C 1.1979(6) 0.0519(6) 0.5150(2) 0.0428(10) Uani 1 1 d . . . . .
H22 H 1.173716 0.027577 0.473815 0.051 Uiso 1 1 calc R U . . .
C23 C 1.1194(5) 0.2076(5) 0.54244(19) 0.0369(9) Uani 1 1 d . . . . .
H23 H 1.042684 0.290494 0.520139 0.044 Uiso 1 1 calc R U . . .
C24 C 1.3907(6) -0.2382(6) 0.5190(2) 0.0510(9) Uani 1 1 d D U . . .
N5 N 0.6478(8) 1.0587(8) 0.6785(3) 0.0848(17) Uani 1 1 d . . . . .
C25 C 0.7844(7) 0.9819(6) 0.6799(3) 0.0500(11) Uani 1 1 d . . . . .
C26 C 0.9634(9) 0.8916(9) 0.6788(4) 0.0765(18) Uani 1 1 d . . . . .
H26A H 1.017965 0.863758 0.633385 0.115 Uiso 1 1 calc R U . . .
H26B H 0.974065 0.790060 0.704259 0.115 Uiso 1 1 calc R U . . .
H26C H 1.019744 0.959797 0.697931 0.115 Uiso 1 1 calc R U . . .


_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 2.2348(9) . ?
Cu1 Cl2 2.5643(9) . ?
Cu1 N1 2.048(3) . ?
Cu1 N2 1.940(3) . ?
Cu1 N3 2.044(3) . ?
S1 O2 1.425(3) . ?
S1 O3 1.434(3) . ?
S1 N4 1.610(3) . ?
S1 C18 1.773(4) . ?
F1A F1B 0.608(10) . ?
F1A F2A 1.765(12) . ?
F1A C24 1.401(10) . ?
F1B F3B 1.532(12) . ?
F1B C24 1.294(11) . ?
F2A C24 1.356(8) . ?
F2B C24 1.218(10) . ?
F3A C24 1.341(8) . ?
F3B C24 1.364(8) . ?
O1 C8 1.340(4) . ?
O1 C16 1.441(4) . ?
N1 C1 1.341(4) . ?
N1 C5 1.347(4) . ?
N2 C6 1.341(4) . ?
N2 C10 1.333(4) . ?
N3 C11 1.361(4) . ?
N3 C15 1.334(4) . ?
N4 H4 0.8407 . ?
N4 C17 1.468(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.393(5) . ?
C5 C6 1.479(4) . ?
C6 C7 1.379(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(5) . ?
C8 C9 1.399(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(5) . ?
C10 C11 1.476(4) . ?
C11 C12 1.389(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(5) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.510(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.387(6) . ?
C18 C23 1.386(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(6) . ?
C21 C22 1.373(6) . ?
C21 C24 1.502(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(6) . ?
C23 H23 0.9500 . ?
N5 C25 1.124(8) . ?
C25 C26 1.445(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
Cl1 Cu1 Cl2 103.52(3) . . ?
N1 Cu1 Cl1 99.33(8) . . ?
N1 Cu1 Cl2 94.64(8) . . ?
N2 Cu1 Cl1 167.08(8) . . ?
N2 Cu1 Cl2 89.39(8) . . ?
N2 Cu1 N1 79.71(11) . . ?
N2 Cu1 N3 79.24(11) . . ?
N3 Cu1 Cl1 99.70(8) . . ?
N3 Cu1 Cl2 91.63(8) . . ?
N3 Cu1 N1 157.95(11) . . ?
O2 S1 O3 120.31(18) . . ?
O2 S1 N4 107.93(17) . . ?
O2 S1 C18 107.72(17) . . ?
O3 S1 N4 105.87(16) . . ?
O3 S1 C18 106.65(17) . . ?
N4 S1 C18 107.82(16) . . ?
F1B F1A F2A 111.0(18) . . ?
F1B F1A C24 67.2(15) . . ?
C24 F1A F2A 49.1(4) . . ?
F1A F1B F3B 141(2) . . ?
F1A F1B C24 87.1(16) . . ?
C24 F1B F3B 57.0(5) . . ?
C24 F2A F1A 51.3(4) . . ?
C24 F3B F1B 52.7(5) . . ?
C8 O1 C16 119.6(3) . . ?
C1 N1 Cu1 127.4(2) . . ?
C1 N1 C5 118.6(3) . . ?
C5 N1 Cu1 114.0(2) . . ?
C6 N2 Cu1 118.6(2) . . ?
C10 N2 Cu1 119.8(2) . . ?
C10 N2 C6 121.4(3) . . ?
C11 N3 Cu1 114.0(2) . . ?
C15 N3 Cu1 126.5(2) . . ?
C15 N3 C11 119.2(3) . . ?
S1 N4 H4 109.3 . . ?
C17 N4 S1 119.9(2) . . ?
C17 N4 H4 117.7 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(3) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4A 120.8 . . ?
C3 C4 C5 118.5(3) . . ?
C5 C4 H4A 120.8 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 114.3(3) . . ?
C4 C5 C6 123.6(3) . . ?
N2 C6 C5 113.0(3) . . ?
N2 C6 C7 120.9(3) . . ?
C7 C6 C5 126.1(3) . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
O1 C8 C7 114.5(3) . . ?
O1 C8 C9 125.3(3) . . ?
C9 C8 C7 120.1(3) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 C8 117.4(3) . . ?
C10 C9 H9 121.3 . . ?
N2 C10 C9 121.6(3) . . ?
N2 C10 C11 112.5(3) . . ?
C9 C10 C11 126.0(3) . . ?
N3 C11 C10 114.1(3) . . ?
N3 C11 C12 121.2(3) . . ?
C12 C11 C10 124.6(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 122.2(3) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
O1 C16 H16A 110.6 . . ?
O1 C16 H16B 110.6 . . ?
O1 C16 C17 105.9(3) . . ?
H16A C16 H16B 108.7 . . ?
C17 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
N4 C17 C16 109.3(3) . . ?
N4 C17 H17A 109.8 . . ?
N4 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 S1 118.8(3) . . ?
C23 C18 S1 120.0(3) . . ?
C23 C18 C19 121.1(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C24 118.9(4) . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 C24 120.9(4) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.0(4) . . ?
C18 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
F1A C24 C21 110.5(6) . . ?
F1B C24 F1A 25.7(5) . . ?
F1B C24 F2A 102.2(6) . . ?
F1B C24 F3A 123.3(7) . . ?
F1B C24 F3B 70.3(6) . . ?
F1B C24 C21 112.7(6) . . ?
F2A C24 F1A 79.6(5) . . ?
F2A C24 C21 111.0(4) . . ?
F2B C24 F1A 109.3(8) . . ?
F2B C24 F1B 123.1(8) . . ?
F2B C24 F3B 109.4(9) . . ?
F2B C24 C21 118.9(6) . . ?
F3A C24 F1A 137.6(6) . . ?
F3A C24 F2A 94.1(6) . . ?
F3A C24 C21 110.9(4) . . ?
F3B C24 F1A 95.2(6) . . ?
F3B C24 C21 110.9(4) . . ?
N5 C25 C26 176.1(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
Cu1 N1 C1 C2 -178.8(3) . . . . ?
Cu1 N1 C5 C4 178.9(3) . . . . ?
Cu1 N1 C5 C6 -2.5(3) . . . . ?
Cu1 N2 C6 C5 7.2(4) . . . . ?
Cu1 N2 C6 C7 -172.9(2) . . . . ?
Cu1 N2 C10 C9 174.4(2) . . . . ?
Cu1 N2 C10 C11 -4.4(3) . . . . ?
Cu1 N3 C11 C10 4.8(3) . . . . ?
Cu1 N3 C11 C12 -175.2(3) . . . . ?
Cu1 N3 C15 C14 174.8(3) . . . . ?
S1 N4 C17 C16 -159.5(2) . . . . ?
S1 C18 C19 C20 178.0(4) . . . . ?
S1 C18 C23 C22 -177.8(3) . . . . ?
F1A F1B F3B C24 25(3) . . . . ?
F1A F1B C24 F2A -28.9(18) . . . . ?
F1A F1B C24 F2B -64(2) . . . . ?
F1A F1B C24 F3A -132.1(17) . . . . ?
F1A F1B C24 F3B -164.5(19) . . . . ?
F1A F1B C24 C21 90.4(17) . . . . ?
F1A F2A C24 F1B 12.3(8) . . . . ?
F1A F2A C24 F3A 137.7(6) . . . . ?
F1A F2A C24 C21 -108.2(6) . . . . ?
F1B F1A F2A C24 -28.3(17) . . . . ?
F1B F1A C24 F2A 151.3(18) . . . . ?
F1B F1A C24 F2B 127.3(18) . . . . ?
F1B F1A C24 F3A 67(2) . . . . ?
F1B F1A C24 F3B 14.7(18) . . . . ?
F1B F1A C24 C21 -100.0(17) . . . . ?
F1B F3B C24 F1A -6.7(8) . . . . ?
F1B F3B C24 F2B -119.3(9) . . . . ?
F1B F3B C24 C21 107.6(7) . . . . ?
F2A F1A F1B C24 22.8(13) . . . . ?
F2A F1A C24 F1B -151.3(18) . . . . ?
F2A F1A C24 F3A -84.6(10) . . . . ?
F2A F1A C24 C21 108.7(5) . . . . ?
F3B F1B C24 F1A 164.5(19) . . . . ?
F3B F1B C24 F2B 100.9(11) . . . . ?
F3B F1B C24 C21 -105.2(5) . . . . ?
O1 C8 C9 C10 -177.3(3) . . . . ?
O1 C16 C17 N4 60.2(4) . . . . ?
O2 S1 N4 C17 43.0(3) . . . . ?
O2 S1 C18 C19 149.8(3) . . . . ?
O2 S1 C18 C23 -29.1(4) . . . . ?
O3 S1 N4 C17 173.0(3) . . . . ?
O3 S1 C18 C19 19.4(4) . . . . ?
O3 S1 C18 C23 -159.5(3) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
N1 C5 C6 N2 -2.8(4) . . . . ?
N1 C5 C6 C7 177.4(3) . . . . ?
N2 C6 C7 C8 -1.3(5) . . . . ?
N2 C10 C11 N3 -0.6(4) . . . . ?
N2 C10 C11 C12 179.4(3) . . . . ?
N3 C11 C12 C13 0.0(5) . . . . ?
N4 S1 C18 C19 -94.0(4) . . . . ?
N4 S1 C18 C23 87.1(3) . . . . ?
C1 N1 C5 C4 0.7(5) . . . . ?
C1 N1 C5 C6 179.3(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 N1 0.4(5) . . . . ?
C3 C4 C5 C6 -178.1(3) . . . . ?
C4 C5 C6 N2 175.8(3) . . . . ?
C4 C5 C6 C7 -4.0(5) . . . . ?
C5 N1 C1 C2 -0.9(5) . . . . ?
C5 C6 C7 C8 178.5(3) . . . . ?
C6 N2 C10 C9 0.2(5) . . . . ?
C6 N2 C10 C11 -178.6(3) . . . . ?
C6 C7 C8 O1 178.8(3) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
C8 O1 C16 C17 -176.4(3) . . . . ?
C8 C9 C10 N2 -1.6(5) . . . . ?
C8 C9 C10 C11 177.0(3) . . . . ?
C9 C10 C11 N3 -179.3(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 N2 C6 C5 -178.5(3) . . . . ?
C10 N2 C6 C7 1.3(5) . . . . ?
C10 C11 C12 C13 -179.9(3) . . . . ?
C11 N3 C15 C14 0.8(5) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C13 C14 C15 N3 -0.7(5) . . . . ?
C15 N3 C11 C10 179.5(3) . . . . ?
C15 N3 C11 C12 -0.5(5) . . . . ?
C16 O1 C8 C7 169.3(3) . . . . ?
C16 O1 C8 C9 -11.8(5) . . . . ?
C18 S1 N4 C17 -73.2(3) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C19 C18 C23 C22 3.3(6) . . . . ?
C19 C20 C21 C22 2.0(7) . . . . ?
C19 C20 C21 C24 -177.5(5) . . . . ?
C20 C21 C22 C23 -1.9(7) . . . . ?
C20 C21 C24 F1A -130.3(6) . . . . ?
C20 C21 C24 F1B -157.8(6) . . . . ?
C20 C21 C24 F2A -43.8(7) . . . . ?
C20 C21 C24 F2B -2.6(11) . . . . ?
C20 C21 C24 F3A 59.3(7) . . . . ?
C20 C21 C24 F3B 125.5(6) . . . . ?
C21 C22 C23 C18 -0.7(7) . . . . ?
C22 C21 C24 F1A 50.2(7) . . . . ?
C22 C21 C24 F1B 22.7(8) . . . . ?
C22 C21 C24 F2A 136.7(6) . . . . ?
C22 C21 C24 F2B 177.9(10) . . . . ?
C22 C21 C24 F3A -120.2(7) . . . . ?
C22 C21 C24 F3B -54.0(7) . . . . ?
C23 C18 C19 C20 -3.1(7) . . . . ?
C24 F1A F1B F3B -21(2) . . . . ?
C24 C21 C22 C23 177.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q22005js_0m
_database_code_depnum_ccdc_archive 'CCDC 2258101'
loop_
_audit_author_name
_audit_author_address
'Kuldip Singh'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
_audit_creation_date             2022-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 Cl2 Cu N4 O3 S'
_chemical_formula_sum            'C24 H22 Cl2 Cu N4 O3 S'
_chemical_formula_weight         580.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7408(5)
_cell_length_b                   8.5955(6)
_cell_length_c                   19.5113(13)
_cell_angle_alpha                86.001(3)
_cell_angle_beta                 78.691(3)
_cell_angle_gamma                72.651(3)
_cell_volume                     1215.00(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9762
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      66.771
_cell_measurement_theta_min      4.622
_shelx_estimated_absorpt_T_max   0.668
_shelx_estimated_absorpt_T_min   0.459
_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1590 before and 0.0913 after correction.
The Ratio of minimum to maximum transmission is 0.5660.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28912
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.766
_diffrn_reflns_theta_max         66.766
_diffrn_reflns_theta_min         2.309
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3983
_reflns_number_total             4295
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.994
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.077
_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)+(0.1052P)²+0.9721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1476
_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 Riding coordinates:
 N4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
  C15(H15), C19(H19), C20(H20), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.00104(5) 1.05989(5) 0.90048(2) 0.01668(17) Uani 1 1 d . . . . .
Cl1 Cl -0.09851(9) 1.19934(9) 0.78378(3) 0.0224(2) Uani 1 1 d . . . . .
Cl2 Cl -0.22331(9) 1.17855(8) 0.98801(3) 0.0213(2) Uani 1 1 d . . . . .
S1 S 1.22957(9) 0.38514(8) 0.63518(4) 0.0192(2) Uani 1 1 d . . . . .
O1 O 0.6629(3) 0.7036(2) 0.69494(11) 0.0230(5) Uani 1 1 d . . . . .
O2 O 1.3275(3) 0.3350(3) 0.69217(11) 0.0284(5) Uani 1 1 d . . . . .
O3 O 1.2712(3) 0.5102(3) 0.58786(12) 0.0289(5) Uani 1 1 d . . . . .
N1 N -0.0840(3) 0.8661(3) 0.88385(12) 0.0164(5) Uani 1 1 d . . . . .
N2 N 0.2167(3) 0.9335(3) 0.83771(12) 0.0153(5) Uani 1 1 d . . . . .
N3 N 0.1750(3) 1.1960(3) 0.90122(12) 0.0168(5) Uani 1 1 d . . . . .
N4 N 1.0133(3) 0.4480(3) 0.67081(12) 0.0188(5) Uani 1 1 d . . . . .
H4 H 0.988553 0.377858 0.702926 0.048(12) Uiso 1 1 d R . . . .
C1 C -0.2458(4) 0.8413(4) 0.91165(15) 0.0197(6) Uani 1 1 d . . . . .
H1 H -0.331780 0.918862 0.943385 0.024 Uiso 1 1 calc R U . . .
C2 C -0.2924(4) 0.7058(4) 0.89569(15) 0.0219(6) Uani 1 1 d . . . . .
H2 H -0.409228 0.692038 0.915720 0.026 Uiso 1 1 calc R U . . .
C3 C -0.1677(4) 0.5917(4) 0.85057(16) 0.0225(6) Uani 1 1 d . . . . .
H3 H -0.196456 0.497465 0.839560 0.027 Uiso 1 1 calc R U . . .
C4 C 0.0015(4) 0.6163(4) 0.82121(15) 0.0199(6) Uani 1 1 d . . . . .
H4A H 0.089771 0.539259 0.789844 0.024 Uiso 1 1 calc R U . . .
C5 C 0.0390(4) 0.7557(3) 0.83864(14) 0.0161(6) Uani 1 1 d . . . . .
C6 C 0.2130(4) 0.7967(3) 0.81052(14) 0.0152(5) Uani 1 1 d . . . . .
C7 C 0.3592(4) 0.7099(3) 0.76106(14) 0.0182(6) Uani 1 1 d . . . . .
H7 H 0.357496 0.611906 0.741889 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5087(4) 0.7731(3) 0.74075(14) 0.0185(6) Uani 1 1 d . . . . .
C9 C 0.5078(4) 0.9197(3) 0.76825(15) 0.0186(6) Uani 1 1 d . . . . .
H9 H 0.607189 0.964878 0.753380 0.022 Uiso 1 1 calc R U . . .
C10 C 0.3583(4) 0.9960(3) 0.81746(14) 0.0166(6) Uani 1 1 d . . . . .
C11 C 0.3345(4) 1.1471(3) 0.85480(14) 0.0166(6) Uani 1 1 d . . . . .
C12 C 0.4661(4) 1.2293(4) 0.84525(17) 0.0240(6) Uani 1 1 d . . . . .
H12 H 0.575884 1.193874 0.811506 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4350(4) 1.3648(4) 0.88589(17) 0.0251(7) Uani 1 1 d . . . . .
H13 H 0.524333 1.422231 0.880916 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2728(4) 1.4149(4) 0.93351(16) 0.0226(6) Uani 1 1 d . . . . .
H14 H 0.248555 1.507536 0.961673 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1455(4) 1.3276(4) 0.93962(15) 0.0201(6) Uani 1 1 d . . . . .
H15 H 0.033481 1.362557 0.972258 0.024 Uiso 1 1 calc R U . . .
C16 C 0.6848(4) 0.5472(4) 0.66586(15) 0.0210(6) Uani 1 1 d . . . . .
H16A H 0.593492 0.557071 0.635492 0.025 Uiso 1 1 calc R U . . .
H16B H 0.667794 0.467092 0.703630 0.025 Uiso 1 1 calc R U . . .
C17 C 0.8783(4) 0.4942(4) 0.62384(15) 0.0212(6) Uani 1 1 d . . . . .
H17A H 0.892195 0.400208 0.594516 0.025 Uiso 1 1 calc R U . . .
H17B H 0.901180 0.584451 0.592517 0.025 Uiso 1 1 calc R U . . .
C18 C 1.2534(4) 0.2133(3) 0.58511(15) 0.0186(6) Uani 1 1 d . . . . .
C19 C 1.2245(4) 0.0728(4) 0.61893(16) 0.0242(6) Uani 1 1 d . . . . .
H19 H 1.202882 0.064966 0.668513 0.029 Uiso 1 1 calc R U . . .
C20 C 1.2277(4) -0.0553(4) 0.57909(17) 0.0266(7) Uani 1 1 d . . . . .
H20 H 1.209981 -0.152299 0.601739 0.032 Uiso 1 1 calc R U . . .
C21 C 1.2565(4) -0.0448(4) 0.50624(17) 0.0248(7) Uani 1 1 d . . . . .
C22 C 1.2862(4) 0.0963(4) 0.47377(16) 0.0246(7) Uani 1 1 d . . . . .
H22 H 1.307681 0.104510 0.424198 0.030 Uiso 1 1 calc R U . . .
C23 C 1.2848(4) 0.2257(4) 0.51312(15) 0.0226(6) Uani 1 1 d . . . . .
H23 H 1.305313 0.321895 0.490588 0.027 Uiso 1 1 calc R U . . .
C24 C 1.2523(5) -0.1833(4) 0.46357(19) 0.0347(8) Uani 1 1 d . . . . .
H24A H 1.329761 -0.286294 0.479713 0.052 Uiso 1 1 calc R U . . .
H24B H 1.299100 -0.165235 0.414162 0.052 Uiso 1 1 calc R U . . .
H24C H 1.125487 -0.188324 0.469170 0.052 Uiso 1 1 calc R U . . .


_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 2.6405(8) . ?
Cu1 Cl2 2.2352(7) . ?
Cu1 N1 2.032(2) . ?
Cu1 N2 1.942(2) . ?
Cu1 N3 2.033(2) . ?
S1 O2 1.437(2) . ?
S1 O3 1.436(2) . ?
S1 N4 1.623(2) . ?
S1 C18 1.771(3) . ?
O1 C8 1.345(3) . ?
O1 C16 1.446(3) . ?
N1 C1 1.336(4) . ?
N1 C5 1.354(4) . ?
N2 C6 1.334(4) . ?
N2 C10 1.340(4) . ?
N3 C11 1.352(4) . ?
N3 C15 1.338(4) . ?
N4 H4 0.8729 . ?
N4 C17 1.472(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(4) . ?
C4 H4A 0.9500 . ?
C4 C5 1.392(4) . ?
C5 C6 1.485(4) . ?
C6 C7 1.392(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(4) . ?
C8 C9 1.401(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(4) . ?
C10 C11 1.479(4) . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.512(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.392(4) . ?
C18 C23 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(5) . ?
C21 C22 1.388(5) . ?
C21 C24 1.511(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(4) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
Cl2 Cu1 Cl1 106.59(3) . . ?
N1 Cu1 Cl1 90.24(7) . . ?
N1 Cu1 Cl2 99.87(7) . . ?
N1 Cu1 N3 158.98(10) . . ?
N2 Cu1 Cl1 83.78(7) . . ?
N2 Cu1 Cl2 169.64(7) . . ?
N2 Cu1 N1 79.63(9) . . ?
N2 Cu1 N3 79.99(9) . . ?
N3 Cu1 Cl1 92.60(7) . . ?
N3 Cu1 Cl2 99.25(7) . . ?
O2 S1 N4 105.73(13) . . ?
O2 S1 C18 109.68(13) . . ?
O3 S1 O2 118.97(14) . . ?
O3 S1 N4 108.01(13) . . ?
O3 S1 C18 107.91(13) . . ?
N4 S1 C18 105.77(13) . . ?
C8 O1 C16 119.2(2) . . ?
C1 N1 Cu1 126.64(19) . . ?
C1 N1 C5 119.1(2) . . ?
C5 N1 Cu1 114.25(18) . . ?
C6 N2 Cu1 119.55(18) . . ?
C6 N2 C10 121.8(2) . . ?
C10 N2 Cu1 118.29(18) . . ?
C11 N3 Cu1 113.81(18) . . ?
C15 N3 Cu1 127.6(2) . . ?
C15 N3 C11 118.5(2) . . ?
S1 N4 H4 109.1 . . ?
C17 N4 S1 117.51(19) . . ?
C17 N4 H4 112.3 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(3) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4A 120.6 . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 114.4(2) . . ?
C4 C5 C6 124.1(3) . . ?
N2 C6 C5 112.0(2) . . ?
N2 C6 C7 121.2(2) . . ?
C7 C6 C5 126.8(2) . . ?
C6 C7 H7 121.4 . . ?
C6 C7 C8 117.2(2) . . ?
C8 C7 H7 121.4 . . ?
O1 C8 C7 125.2(3) . . ?
O1 C8 C9 113.9(3) . . ?
C7 C8 C9 120.8(3) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.9(3) . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 121.1(3) . . ?
N2 C10 C11 112.7(2) . . ?
C9 C10 C11 126.2(3) . . ?
N3 C11 C10 114.4(2) . . ?
N3 C11 C12 122.2(3) . . ?
C12 C11 C10 123.3(3) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.9(3) . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 122.4(3) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
O1 C16 H16A 110.5 . . ?
O1 C16 H16B 110.5 . . ?
O1 C16 C17 106.2(2) . . ?
H16A C16 H16B 108.7 . . ?
C17 C16 H16A 110.5 . . ?
C17 C16 H16B 110.5 . . ?
N4 C17 C16 110.2(2) . . ?
N4 C17 H17A 109.6 . . ?
N4 C17 H17B 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 S1 119.4(2) . . ?
C23 C18 S1 119.4(2) . . ?
C23 C18 C19 121.0(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.8(3) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C24 120.6(3) . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 C24 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 119.5(3) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
Cu1 N1 C1 C2 178.6(2) . . . . ?
Cu1 N1 C5 C4 -179.6(2) . . . . ?
Cu1 N1 C5 C6 0.6(3) . . . . ?
Cu1 N2 C6 C5 -4.4(3) . . . . ?
Cu1 N2 C6 C7 174.78(19) . . . . ?
Cu1 N2 C10 C9 -174.1(2) . . . . ?
Cu1 N2 C10 C11 7.5(3) . . . . ?
Cu1 N3 C11 C10 -5.3(3) . . . . ?
Cu1 N3 C11 C12 176.8(2) . . . . ?
Cu1 N3 C15 C14 -177.3(2) . . . . ?
S1 N4 C17 C16 179.25(19) . . . . ?
S1 C18 C19 C20 174.4(2) . . . . ?
S1 C18 C23 C22 -173.9(2) . . . . ?
O1 C8 C9 C10 -177.7(2) . . . . ?
O1 C16 C17 N4 71.5(3) . . . . ?
O2 S1 N4 C17 -174.9(2) . . . . ?
O2 S1 C18 C19 47.6(3) . . . . ?
O2 S1 C18 C23 -138.0(2) . . . . ?
O3 S1 N4 C17 56.7(2) . . . . ?
O3 S1 C18 C19 178.6(2) . . . . ?
O3 S1 C18 C23 -7.0(3) . . . . ?
N1 C1 C2 C3 0.9(5) . . . . ?
N1 C5 C6 N2 2.3(3) . . . . ?
N1 C5 C6 C7 -176.8(3) . . . . ?
N2 C6 C7 C8 -0.6(4) . . . . ?
N2 C10 C11 N3 -1.1(3) . . . . ?
N2 C10 C11 C12 176.8(3) . . . . ?
N3 C11 C12 C13 1.5(5) . . . . ?
N4 S1 C18 C19 -66.0(3) . . . . ?
N4 S1 C18 C23 108.4(2) . . . . ?
C1 N1 C5 C4 -0.8(4) . . . . ?
C1 N1 C5 C6 179.4(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 N1 0.7(4) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C4 C5 C6 N2 -177.5(3) . . . . ?
C4 C5 C6 C7 3.3(4) . . . . ?
C5 N1 C1 C2 -0.1(4) . . . . ?
C5 C6 C7 C8 178.5(3) . . . . ?
C6 N2 C10 C9 -1.1(4) . . . . ?
C6 N2 C10 C11 -179.5(2) . . . . ?
C6 C7 C8 O1 178.4(3) . . . . ?
C6 C7 C8 C9 -1.4(4) . . . . ?
C7 C8 C9 C10 2.2(4) . . . . ?
C8 O1 C16 C17 -173.5(2) . . . . ?
C8 C9 C10 N2 -1.0(4) . . . . ?
C8 C9 C10 C11 177.2(3) . . . . ?
C9 C10 C11 N3 -179.4(3) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
C10 N2 C6 C5 -177.4(2) . . . . ?
C10 N2 C6 C7 1.8(4) . . . . ?
C10 C11 C12 C13 -176.3(3) . . . . ?
C11 N3 C15 C14 -0.1(4) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C14 C15 N3 0.4(5) . . . . ?
C15 N3 C11 C10 177.1(2) . . . . ?
C15 N3 C11 C12 -0.8(4) . . . . ?
C16 O1 C8 C7 -3.3(4) . . . . ?
C16 O1 C8 C9 176.6(2) . . . . ?
C18 S1 N4 C17 -58.6(2) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C19 C18 C23 C22 0.5(4) . . . . ?
C19 C20 C21 C22 1.4(5) . . . . ?
C19 C20 C21 C24 -177.6(3) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C22 C23 C18 0.0(4) . . . . ?
C23 C18 C19 C20 0.0(4) . . . . ?
C24 C21 C22 C23 178.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22001
_database_code_depnum_ccdc_archive 'CCDC 2258099'
loop_
_audit_author_name
_audit_author_address
'Kuldip Singh'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H20 Cl2 Cu N4 O3 S'
_chemical_formula_sum            'C23 H20 Cl2 Cu N4 O3 S'
_chemical_formula_weight         566.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.013(3)
_cell_length_b                   13.767(3)
_cell_length_c                   24.041(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4638.0(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    826
_cell_measurement_theta_min      2.233
_cell_measurement_theta_max      23.345

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             2312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.297
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   
;
absoprtion correction based on 9908 reflections(SADABS);Rint 0.0758 before
correction and 0.0495 after.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34260
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.694
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4558
_reflns_number_gt                3436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4558
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 1.07932(3) 0.19159(3) 0.43661(2) 0.01823(12) Uani 1 1 d . . . . .
Cl1 Cl 1.16861(6) 0.20965(6) 0.35988(3) 0.0277(2) Uani 1 1 d . . . . .
Cl2 Cl 1.08981(5) 0.35189(6) 0.48068(3) 0.01977(18) Uani 1 1 d . . . . .
S1 S 0.61173(6) 0.06368(6) 0.74652(3) 0.0232(2) Uani 1 1 d . . . . .
O1 O 0.82666(14) 0.06751(16) 0.62570(8) 0.0216(5) Uani 1 1 d . . . . .
O2 O 0.55523(16) 0.15018(17) 0.74712(10) 0.0297(6) Uani 1 1 d . . . . .
O3 O 0.62402(16) 0.01065(18) 0.79731(9) 0.0299(6) Uani 1 1 d . . . . .
N1 N 0.94653(18) 0.20406(18) 0.40128(10) 0.0182(6) Uani 1 1 d . . . . .
N2 N 0.99863(18) 0.13552(18) 0.49478(10) 0.0160(6) Uani 1 1 d . . . . .
N3 N 1.17998(17) 0.13158(18) 0.48783(11) 0.0174(6) Uani 1 1 d . . . . .
N4 N 0.71709(18) 0.0941(2) 0.72434(11) 0.0219(6) Uani 1 1 d . . . . .
H4A H 0.711782 0.135779 0.697156 0.026 Uiso 1 1 d R U . . .
C1 C 0.9273(2) 0.2379(2) 0.35021(13) 0.0236(8) Uani 1 1 d . . . . .
H1 H 0.978725 0.257607 0.327032 0.028 Uiso 1 1 calc R U . . .
C2 C 0.8352(2) 0.2450(3) 0.33025(14) 0.0269(8) Uani 1 1 d . . . . .
H2 H 0.823372 0.269384 0.293922 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7607(2) 0.2163(2) 0.36382(13) 0.0259(8) Uani 1 1 d . . . . .
H3 H 0.697014 0.219508 0.350443 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7789(2) 0.1828(2) 0.41717(13) 0.0204(7) Uani 1 1 d . . . . .
H4 H 0.728249 0.164002 0.441126 0.024 Uiso 1 1 calc R U . . .
C5 C 0.8729(2) 0.1775(2) 0.43449(13) 0.0171(7) Uani 1 1 d . . . . .
C6 C 0.9031(2) 0.1427(2) 0.49029(13) 0.0174(7) Uani 1 1 d . . . . .
C7 C 0.8446(2) 0.1196(2) 0.53424(13) 0.0186(7) Uani 1 1 d . . . . .
H7 H 0.777250 0.124338 0.530890 0.022 Uiso 1 1 calc R U . . .
C8 C 0.8866(2) 0.0888(2) 0.58405(13) 0.0179(7) Uani 1 1 d . . . . .
C9 C 0.9859(2) 0.0805(2) 0.58774(13) 0.0177(7) Uani 1 1 d . . . . .
H9 H 1.015671 0.058797 0.621007 0.021 Uiso 1 1 calc R U . . .
C10 C 1.0395(2) 0.1050(2) 0.54153(13) 0.0163(7) Uani 1 1 d . . . . .
C11 C 1.1453(2) 0.1003(2) 0.53739(13) 0.0167(7) Uani 1 1 d . . . . .
C12 C 1.2034(2) 0.0659(2) 0.57876(13) 0.0207(7) Uani 1 1 d . . . . .
H12 H 1.177313 0.044377 0.613068 0.025 Uiso 1 1 calc R U . . .
C13 C 1.3011(2) 0.0632(2) 0.56967(14) 0.0228(7) Uani 1 1 d . . . . .
H13 H 1.342819 0.039630 0.597751 0.027 Uiso 1 1 calc R U . . .
C14 C 1.3372(2) 0.0949(2) 0.51955(14) 0.0234(8) Uani 1 1 d . . . . .
H14 H 1.403952 0.093985 0.512698 0.028 Uiso 1 1 calc R U . . .
C15 C 1.2746(2) 0.1282(2) 0.47942(14) 0.0226(7) Uani 1 1 d . . . . .
H15 H 1.299387 0.149436 0.444707 0.027 Uiso 1 1 calc R U . . .
C16 C 0.8662(2) 0.0427(3) 0.67939(13) 0.0245(8) Uani 1 1 d . . . . .
H16A H 0.899706 0.099371 0.695602 0.029 Uiso 1 1 calc R U . . .
H16B H 0.912349 -0.011346 0.675679 0.029 Uiso 1 1 calc R U . . .
C17 C 0.7843(2) 0.0130(2) 0.71583(13) 0.0239(8) Uani 1 1 d . . . . .
H17A H 0.750235 -0.042159 0.698453 0.029 Uiso 1 1 calc R U . . .
H17B H 0.809076 -0.008857 0.752299 0.029 Uiso 1 1 calc R U . . .
C18 C 0.5641(2) -0.0173(2) 0.69720(13) 0.0205(7) Uani 1 1 d . . . . .
C19 C 0.5565(2) 0.0137(2) 0.64212(13) 0.0208(7) Uani 1 1 d . . . . .
H19 H 0.574832 0.077605 0.631819 0.025 Uiso 1 1 calc R U . . .
C20 C 0.5218(2) -0.0505(2) 0.60285(14) 0.0225(8) Uani 1 1 d . . . . .
H20 H 0.515555 -0.030267 0.565253 0.027 Uiso 1 1 calc R U . . .
C21 C 0.4961(2) -0.1435(3) 0.61765(15) 0.0276(8) Uani 1 1 d . . . . .
H21 H 0.472874 -0.187273 0.590255 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5042(3) -0.1733(3) 0.67244(16) 0.0394(10) Uani 1 1 d . . . . .
H22 H 0.486493 -0.237501 0.682507 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5378(2) -0.1101(3) 0.71262(15) 0.0306(9) Uani 1 1 d . . . . .
H23 H 0.542787 -0.130329 0.750297 0.037 Uiso 1 1 calc R U . . .


_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 N2 1.957(3) . ?
Cu1 N3 2.047(3) . ?
Cu1 N1 2.053(3) . ?
Cu1 Cl1 2.2428(9) . ?
Cu1 Cl2 2.4525(10) . ?
S1 O2 1.430(2) . ?
S1 O3 1.433(2) . ?
S1 N4 1.625(3) . ?
S1 C18 1.759(3) . ?
O1 C8 1.340(4) . ?
O1 C16 1.446(4) . ?
N1 C1 1.341(4) . ?
N1 C5 1.355(4) . ?
N2 C10 1.330(4) . ?
N2 C6 1.346(4) . ?
N3 C15 1.342(4) . ?
N3 C11 1.357(4) . ?
N4 C17 1.475(4) . ?
N4 H4A 0.8728 . ?
C1 C2 1.381(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.486(4) . ?
C6 C7 1.375(4) . ?
C7 C8 1.400(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(4) . ?
C9 C10 1.382(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.488(4) . ?
C11 C12 1.369(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.501(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.381(5) . ?
C18 C19 1.395(4) . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?

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
N2 Cu1 N3 78.99(10) . . ?
N2 Cu1 N1 78.75(10) . . ?
N3 Cu1 N1 155.16(10) . . ?
N2 Cu1 Cl1 162.51(8) . . ?
N3 Cu1 Cl1 98.92(8) . . ?
N1 Cu1 Cl1 98.99(8) . . ?
N2 Cu1 Cl2 94.63(8) . . ?
N3 Cu1 Cl2 93.55(7) . . ?
N1 Cu1 Cl2 99.08(7) . . ?
Cl1 Cu1 Cl2 102.84(3) . . ?
O2 S1 O3 118.84(14) . . ?
O2 S1 N4 106.95(15) . . ?
O3 S1 N4 107.57(14) . . ?
O2 S1 C18 108.91(15) . . ?
O3 S1 C18 107.29(15) . . ?
N4 S1 C18 106.69(14) . . ?
C8 O1 C16 118.6(2) . . ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Cu1 126.1(2) . . ?
C5 N1 Cu1 115.1(2) . . ?
C10 N2 C6 121.3(3) . . ?
C10 N2 Cu1 118.7(2) . . ?
C6 N2 Cu1 119.2(2) . . ?
C15 N3 C11 118.4(3) . . ?
C15 N3 Cu1 127.2(2) . . ?
C11 N3 Cu1 114.20(19) . . ?
C17 N4 S1 115.5(2) . . ?
C17 N4 H4A 116.6 . . ?
S1 N4 H4A 109.7 . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 C6 113.7(3) . . ?
C4 C5 C6 124.1(3) . . ?
N2 C6 C7 120.9(3) . . ?
N2 C6 C5 112.3(3) . . ?
C7 C6 C5 126.8(3) . . ?
C6 C7 C8 118.5(3) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
O1 C8 C9 124.0(3) . . ?
O1 C8 C7 116.2(3) . . ?
C9 C8 C7 119.8(3) . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N2 C10 C9 121.5(3) . . ?
N2 C10 C11 112.7(3) . . ?
C9 C10 C11 125.8(3) . . ?
N3 C11 C12 122.3(3) . . ?
N3 C11 C10 113.7(3) . . ?
C12 C11 C10 124.0(3) . . ?
C11 C12 C13 118.8(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 122.2(3) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
O1 C16 C17 107.0(2) . . ?
O1 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
O1 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
N4 C17 C16 111.3(3) . . ?
N4 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
N4 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C23 C18 C19 121.1(3) . . ?
C23 C18 S1 120.4(3) . . ?
C19 C18 S1 118.4(3) . . ?
C20 C19 C18 118.7(3) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C18 C23 C22 119.0(3) . . ?
C18 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?

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
O2 S1 N4 C17 -174.7(2) . . . . ?
O3 S1 N4 C17 56.6(3) . . . . ?
C18 S1 N4 C17 -58.3(3) . . . . ?
C5 N1 C1 C2 -1.0(5) . . . . ?
Cu1 N1 C1 C2 -179.0(2) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C1 N1 C5 C4 1.0(4) . . . . ?
Cu1 N1 C5 C4 179.2(2) . . . . ?
C1 N1 C5 C6 -179.1(3) . . . . ?
Cu1 N1 C5 C6 -0.9(3) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 C6 -179.7(3) . . . . ?
C10 N2 C6 C7 0.6(5) . . . . ?
Cu1 N2 C6 C7 -168.8(2) . . . . ?
C10 N2 C6 C5 -179.6(3) . . . . ?
Cu1 N2 C6 C5 11.0(3) . . . . ?
N1 C5 C6 N2 -6.1(4) . . . . ?
C4 C5 C6 N2 173.8(3) . . . . ?
N1 C5 C6 C7 173.7(3) . . . . ?
C4 C5 C6 C7 -6.4(5) . . . . ?
N2 C6 C7 C8 0.4(5) . . . . ?
C5 C6 C7 C8 -179.4(3) . . . . ?
C16 O1 C8 C9 5.7(4) . . . . ?
C16 O1 C8 C7 -175.2(3) . . . . ?
C6 C7 C8 O1 179.7(3) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
O1 C8 C9 C10 -180.0(3) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C6 N2 C10 C9 -0.9(5) . . . . ?
Cu1 N2 C10 C9 168.6(2) . . . . ?
C6 N2 C10 C11 178.8(3) . . . . ?
Cu1 N2 C10 C11 -11.8(3) . . . . ?
C8 C9 C10 N2 0.0(5) . . . . ?
C8 C9 C10 C11 -179.5(3) . . . . ?
C15 N3 C11 C12 0.2(4) . . . . ?
Cu1 N3 C11 C12 -174.2(2) . . . . ?
C15 N3 C11 C10 -178.5(3) . . . . ?
Cu1 N3 C11 C10 7.1(3) . . . . ?
N2 C10 C11 N3 2.5(4) . . . . ?
C9 C10 C11 N3 -177.9(3) . . . . ?
N2 C10 C11 C12 -176.2(3) . . . . ?
C9 C10 C11 C12 3.4(5) . . . . ?
N3 C11 C12 C13 0.1(5) . . . . ?
C10 C11 C12 C13 178.7(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C11 N3 C15 C14 -0.6(5) . . . . ?
Cu1 N3 C15 C14 173.0(2) . . . . ?
C13 C14 C15 N3 0.7(5) . . . . ?
C8 O1 C16 C17 -174.5(3) . . . . ?
S1 N4 C17 C16 162.2(2) . . . . ?
O1 C16 C17 N4 -62.9(3) . . . . ?
O2 S1 C18 C23 -124.0(3) . . . . ?
O3 S1 C18 C23 5.8(3) . . . . ?
N4 S1 C18 C23 120.9(3) . . . . ?
O2 S1 C18 C19 58.0(3) . . . . ?
O3 S1 C18 C19 -172.2(2) . . . . ?
N4 S1 C18 C19 -57.1(3) . . . . ?
C23 C18 C19 C20 0.1(5) . . . . ?
S1 C18 C19 C20 178.1(2) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C19 C18 C23 C22 0.5(5) . . . . ?
S1 C18 C23 C22 -177.4(3) . . . . ?
C21 C22 C23 C18 -0.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19 Cl2 0.95 2.88 3.516(3) 125.2 4_456 yes
C17 H17A Cl1 0.99 2.93 3.626(4) 128.3 5_756 yes
C15 H15 Cl1 0.95 2.86 3.424(4) 118.7 . yes
C14 H14 Cl2 0.95 2.71 3.615(3) 158.6 4_556 yes
C12 H12 O3 0.95 2.33 3.270(4) 171.8 6_657 yes
C9 H9 O3 0.95 2.57 3.508(4) 169.7 6_657 yes
C7 H7 Cl2 0.95 2.66 3.610(3) 176.7 4_456 yes
C4 H4 Cl2 0.95 2.71 3.644(3) 167.8 4_456 yes
C1 H1 O2 0.95 2.44 3.326(4) 155.7 4_556 yes
C1 H1 Cl1 0.95 2.85 3.411(4) 118.6 . yes
N4 H4A Cl1 0.87 2.60 3.444(3) 162.1 4_456 yes

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.088




####################################################################### 
# 
# 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_q22050js_0m
_database_code_depnum_ccdc_archive 'CCDC 2258098'
loop_
_audit_author_name
_audit_author_address
'Kuldip Singh'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
_audit_creation_date             2022-05-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 Cl2 Cu N4 O3 S, C2 H3 N'
_chemical_formula_sum            'C29 H25 Cl2 Cu N5 O3 S'
_chemical_formula_weight         658.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7290(2)
_cell_length_b                   8.4595(2)
_cell_length_c                   23.7162(7)
_cell_angle_alpha                80.9710(10)
_cell_angle_beta                 83.8520(10)
_cell_angle_gamma                69.4890(10)
_cell_volume                     1432.07(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.177
_cell_measurement_theta_min      3.780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.816
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.6156.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             674
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45499
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.230
_diffrn_reflns_theta_min         3.780
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5552
_reflns_number_total             5648
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5648
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+1.2292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0901
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C29B
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C28 \\sim C28 \\sim C29A \\sim C29B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: C29A(0.6) H29A(0.6) H29B(0.6) H29C(0.6) C29B(0.4) H29D(0.4)
 H29E(0.4) H29F(0.4)
5.a Riding coordinates:
 N4(H4)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
  C15(H15), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27)
5.d Idealised Me refined as rotating group:
 C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.05678(3) -0.01832(3) 0.91801(2) 0.01904(9) Uani 1 1 d . . . . .
Cl1 Cl 1.23809(6) -0.11679(6) 0.81623(2) 0.02660(11) Uani 1 1 d . . . . .
Cl2 Cl 1.23189(6) -0.17907(5) 0.98897(2) 0.02288(11) Uani 1 1 d . . . . .
S1 S -0.00304(6) 0.74103(6) 0.69405(2) 0.02324(11) Uani 1 1 d . . . . .
O1 O 0.53964(18) 0.42038(16) 0.73964(6) 0.0248(3) Uani 1 1 d . . . . .
O2 O 0.0058(2) 0.62363(18) 0.65514(7) 0.0348(3) Uani 1 1 d . . . . .
O3 O -0.1326(2) 0.75526(19) 0.74287(6) 0.0327(3) Uani 1 1 d . . . . .
N1 N 0.8865(2) -0.15391(18) 0.91693(6) 0.0186(3) Uani 1 1 d . . . . .
N2 N 0.8822(2) 0.13562(18) 0.86441(6) 0.0176(3) Uani 1 1 d . . . . .
N3 N 1.1527(2) 0.18000(18) 0.90355(6) 0.0180(3) Uani 1 1 d . . . . .
N4 N 0.1978(2) 0.68673(19) 0.71958(6) 0.0223(3) Uani 1 1 d . . . . .
H4 H 0.195662 0.739193 0.745177 0.027 Uiso 1 1 d R U . . .
C1 C 0.8907(3) -0.2997(2) 0.94896(8) 0.0218(4) Uani 1 1 d . . . . .
H1 H 0.981518 -0.348652 0.976579 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7682(3) -0.3828(2) 0.94367(8) 0.0242(4) Uani 1 1 d . . . . .
H2 H 0.774056 -0.485891 0.967384 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6376(3) -0.3121(2) 0.90310(8) 0.0248(4) Uani 1 1 d . . . . .
H3 H 0.551958 -0.366031 0.898454 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6328(3) -0.1616(2) 0.86924(8) 0.0240(4) Uani 1 1 d . . . . .
H4A H 0.545391 -0.112184 0.840649 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7569(2) -0.0844(2) 0.87761(7) 0.0186(3) Uani 1 1 d . . . . .
C6 C 0.7570(2) 0.0810(2) 0.84650(7) 0.0180(3) Uani 1 1 d . . . . .
C7 C 0.6427(2) 0.1765(2) 0.80370(8) 0.0206(3) Uani 1 1 d . . . . .
H7 H 0.555020 0.137063 0.790658 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6592(2) 0.3333(2) 0.77993(7) 0.0199(3) Uani 1 1 d . . . . .
C9 C 0.7937(2) 0.3874(2) 0.79791(7) 0.0191(3) Uani 1 1 d . . . . .
H9 H 0.808110 0.492349 0.781623 0.023 Uiso 1 1 calc R U . . .
C10 C 0.9053(2) 0.2810(2) 0.84064(7) 0.0174(3) Uani 1 1 d . . . . .
C11 C 1.0614(2) 0.3087(2) 0.86400(7) 0.0177(3) Uani 1 1 d . . . . .
C12 C 1.1136(3) 0.4506(2) 0.84785(8) 0.0220(4) Uani 1 1 d . . . . .
H12 H 1.048628 0.539166 0.819977 0.026 Uiso 1 1 calc R U . . .
C13 C 1.2626(3) 0.4618(2) 0.87298(8) 0.0247(4) Uani 1 1 d . . . . .
H13 H 1.300259 0.558488 0.862654 0.030 Uiso 1 1 calc R U . . .
C14 C 1.3552(3) 0.3310(2) 0.91306(8) 0.0241(4) Uani 1 1 d . . . . .
H14 H 1.457452 0.336246 0.930662 0.029 Uiso 1 1 calc R U . . .
C15 C 1.2968(2) 0.1915(2) 0.92731(7) 0.0213(4) Uani 1 1 d . . . . .
H15 H 1.361050 0.101249 0.954816 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5336(3) 0.5896(2) 0.71536(8) 0.0239(4) Uani 1 1 d . . . . .
H16A H 0.646217 0.584908 0.690477 0.029 Uiso 1 1 calc R U . . .
H16B H 0.525426 0.659528 0.745983 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3632(3) 0.6643(2) 0.68089(8) 0.0251(4) Uani 1 1 d . . . . .
H17A H 0.359900 0.775498 0.659415 0.030 Uiso 1 1 calc R U . . .
H17B H 0.366772 0.587327 0.653029 0.030 Uiso 1 1 calc R U . . .
C18 C -0.0505(2) 0.9458(2) 0.65496(8) 0.0217(4) Uani 1 1 d . . . . .
C19 C -0.1092(3) 0.9766(3) 0.60082(8) 0.0265(4) Uani 1 1 d . . . . .
H19 H -0.120312 0.887028 0.583469 0.032 Uiso 1 1 calc R U . . .
C20 C -0.1538(3) 1.1433(3) 0.57042(8) 0.0276(4) Uani 1 1 d . . . . .
C21 C -0.2199(3) 1.1825(3) 0.51471(9) 0.0394(5) Uani 1 1 d . . . . .
H21 H -0.235913 1.096452 0.496579 0.047 Uiso 1 1 calc R U . . .
C22 C -0.2609(4) 1.3454(3) 0.48702(10) 0.0491(6) Uani 1 1 d . . . . .
H22 H -0.304993 1.371147 0.449621 0.059 Uiso 1 1 calc R U . . .
C23 C -0.2386(4) 1.4747(3) 0.51311(11) 0.0474(6) Uani 1 1 d . . . . .
H23 H -0.267380 1.586438 0.493126 0.057 Uiso 1 1 calc R U . . .
C24 C -0.1762(3) 1.4414(3) 0.56656(10) 0.0370(5) Uani 1 1 d . . . . .
H24 H -0.161292 1.529836 0.583645 0.044 Uiso 1 1 calc R U . . .
C25 C -0.1332(3) 1.2749(3) 0.59714(8) 0.0268(4) Uani 1 1 d . . . . .
C26 C -0.0700(3) 1.2360(2) 0.65326(8) 0.0261(4) Uani 1 1 d . . . . .
H26 H -0.054545 1.322891 0.671032 0.031 Uiso 1 1 calc R U . . .
C27 C -0.0310(3) 1.0757(2) 0.68231(8) 0.0232(4) Uani 1 1 d . . . . .
H27 H 0.008572 1.051755 0.720248 0.028 Uiso 1 1 calc R U . . .
N5 N 0.3900(5) 1.0272(5) 0.57936(13) 0.0886(11) Uani 1 1 d . . . . .
C28 C 0.3962(4) 1.1029(4) 0.61314(15) 0.0596(8) Uani 1 1 d D U . . .
C29A C 0.4098(11) 1.1669(10) 0.6674(3) 0.0688(18) Uani 0.6 1 d . U P A 1
H29A H 0.412483 1.078749 0.699820 0.103 Uiso 0.6 1 calc R U P A 1
H29B H 0.302491 1.269076 0.672725 0.103 Uiso 0.6 1 calc R U P A 1
H29C H 0.523435 1.194799 0.665142 0.103 Uiso 0.6 1 calc R U P A 1
C29B C 0.4007(18) 1.2433(14) 0.6409(6) 0.086(3) Uani 0.4 1 d D U P A 2
H29D H 0.516456 1.265487 0.629226 0.129 Uiso 0.4 1 calc R U P A 2
H29E H 0.393114 1.213364 0.682496 0.129 Uiso 0.4 1 calc R U P A 2
H29F H 0.295592 1.345473 0.629636 0.129 Uiso 0.4 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.7519(5) . ?
Cu1 Cl2 2.2344(5) . ?
Cu1 N1 2.0304(15) . ?
Cu1 N2 1.9364(14) . ?
Cu1 N3 2.0294(15) . ?
S1 O2 1.4384(15) . ?
S1 O3 1.4385(16) . ?
S1 N4 1.6132(15) . ?
S1 C18 1.7656(18) . ?
O1 C8 1.342(2) . ?
O1 C16 1.443(2) . ?
N1 C1 1.335(2) . ?
N1 C5 1.354(2) . ?
N2 C6 1.339(2) . ?
N2 C10 1.333(2) . ?
N3 C11 1.359(2) . ?
N3 C15 1.340(2) . ?
N4 H4 0.8019 . ?
N4 C17 1.465(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.380(3) . ?
C5 C6 1.476(2) . ?
C6 C7 1.378(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(3) . ?
C8 C9 1.401(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(2) . ?
C10 C11 1.483(2) . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.364(3) . ?
C18 C27 1.419(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.421(3) . ?
C20 C21 1.416(3) . ?
C20 C25 1.426(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.406(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.357(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.423(3) . ?
C25 C26 1.417(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(3) . ?
C27 H27 0.9500 . ?
N5 C28 1.116(4) . ?
C28 C29A 1.500(7) . ?
C28 C29B 1.458(8) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 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
Cl2 Cu1 Cl1 107.974(18) . . ?
N1 Cu1 Cl1 92.37(4) . . ?
N1 Cu1 Cl2 99.13(4) . . ?
N2 Cu1 Cl1 79.65(4) . . ?
N2 Cu1 Cl2 172.37(5) . . ?
N2 Cu1 N1 80.28(6) . . ?
N2 Cu1 N3 79.61(6) . . ?
N3 Cu1 Cl1 87.51(4) . . ?
N3 Cu1 Cl2 100.33(4) . . ?
N3 Cu1 N1 159.58(6) . . ?
O2 S1 O3 118.76(9) . . ?
O2 S1 N4 108.19(9) . . ?
O2 S1 C18 108.30(9) . . ?
O3 S1 N4 105.68(8) . . ?
O3 S1 C18 107.65(9) . . ?
N4 S1 C18 107.81(8) . . ?
C8 O1 C16 119.48(14) . . ?
C1 N1 Cu1 128.00(12) . . ?
C1 N1 C5 118.42(15) . . ?
C5 N1 Cu1 113.57(12) . . ?
C6 N2 Cu1 118.06(12) . . ?
C10 N2 Cu1 119.55(12) . . ?
C10 N2 C6 121.72(15) . . ?
C11 N3 Cu1 114.38(11) . . ?
C15 N3 Cu1 126.64(12) . . ?
C15 N3 C11 118.94(15) . . ?
S1 N4 H4 111.8 . . ?
C17 N4 S1 120.12(12) . . ?
C17 N4 H4 113.1 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.85(17) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.38(17) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.34(17) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 C3 119.08(17) . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 121.91(16) . . ?
N1 C5 C6 114.36(15) . . ?
C4 C5 C6 123.70(16) . . ?
N2 C6 C5 112.99(15) . . ?
N2 C6 C7 120.88(16) . . ?
C7 C6 C5 126.13(16) . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.28(16) . . ?
C8 C7 H7 120.9 . . ?
O1 C8 C7 114.56(16) . . ?
O1 C8 C9 125.00(16) . . ?
C7 C8 C9 120.44(16) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 C8 117.23(16) . . ?
C10 C9 H9 121.4 . . ?
N2 C10 C9 121.35(16) . . ?
N2 C10 C11 112.29(15) . . ?
C9 C10 C11 126.34(16) . . ?
N3 C11 C10 113.93(15) . . ?
N3 C11 C12 121.59(16) . . ?
C12 C11 C10 124.48(16) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.04(17) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.26(17) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.04(17) . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 122.13(17) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
O1 C16 H16A 110.5 . . ?
O1 C16 H16B 110.5 . . ?
O1 C16 C17 106.23(15) . . ?
H16A C16 H16B 108.7 . . ?
C17 C16 H16A 110.5 . . ?
C17 C16 H16B 110.5 . . ?
N4 C17 C16 109.29(15) . . ?
N4 C17 H17A 109.8 . . ?
N4 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 S1 120.14(15) . . ?
C19 C18 C27 121.89(17) . . ?
C27 C18 S1 117.94(14) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.81(18) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C25 118.94(17) . . ?
C21 C20 C19 121.84(19) . . ?
C21 C20 C25 119.22(19) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 118.98(19) . . ?
C26 C25 C20 119.08(18) . . ?
C26 C25 C24 121.93(19) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.25(18) . . ?
C27 C26 H26 119.4 . . ?
C18 C27 H27 120.5 . . ?
C26 C27 C18 119.01(17) . . ?
C26 C27 H27 120.5 . . ?
N5 C28 C29A 166.8(5) . . ?
N5 C28 C29B 161.2(7) . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 Cl1 0.80 2.34 3.1344(16) 171.1 1_465 yes

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
Cu1 N1 C1 C2 -178.82(14) . . . . ?
Cu1 N1 C5 C4 177.73(14) . . . . ?
Cu1 N1 C5 C6 -4.07(18) . . . . ?
Cu1 N2 C6 C5 8.06(19) . . . . ?
Cu1 N2 C6 C7 -172.68(13) . . . . ?
Cu1 N2 C10 C9 173.78(12) . . . . ?
Cu1 N2 C10 C11 -4.79(19) . . . . ?
Cu1 N3 C11 C10 1.95(18) . . . . ?
Cu1 N3 C11 C12 -177.82(13) . . . . ?
Cu1 N3 C15 C14 177.83(13) . . . . ?
S1 N4 C17 C16 -171.92(12) . . . . ?
S1 C18 C19 C20 177.63(15) . . . . ?
S1 C18 C27 C26 -178.88(15) . . . . ?
O1 C8 C9 C10 179.51(16) . . . . ?
O1 C16 C17 N4 66.18(19) . . . . ?
O2 S1 N4 C17 53.05(16) . . . . ?
O2 S1 C18 C19 13.59(19) . . . . ?
O2 S1 C18 C27 -168.34(15) . . . . ?
O3 S1 N4 C17 -178.76(14) . . . . ?
O3 S1 C18 C19 -115.97(16) . . . . ?
O3 S1 C18 C27 62.09(16) . . . . ?
N1 C1 C2 C3 0.6(3) . . . . ?
N1 C5 C6 N2 -2.3(2) . . . . ?
N1 C5 C6 C7 178.53(16) . . . . ?
N2 C6 C7 C8 -0.8(3) . . . . ?
N2 C10 C11 N3 1.6(2) . . . . ?
N2 C10 C11 C12 -178.62(16) . . . . ?
N3 C11 C12 C13 -0.3(3) . . . . ?
N4 S1 C18 C19 130.44(16) . . . . ?
N4 S1 C18 C27 -51.50(17) . . . . ?
C1 N1 C5 C4 -1.3(3) . . . . ?
C1 N1 C5 C6 176.93(15) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 N1 1.8(3) . . . . ?
C3 C4 C5 C6 -176.19(17) . . . . ?
C4 C5 C6 N2 175.91(17) . . . . ?
C4 C5 C6 C7 -3.3(3) . . . . ?
C5 N1 C1 C2 0.0(3) . . . . ?
C5 C6 C7 C8 178.34(16) . . . . ?
C6 N2 C10 C9 3.3(3) . . . . ?
C6 N2 C10 C11 -175.28(15) . . . . ?
C6 C7 C8 O1 -178.27(16) . . . . ?
C6 C7 C8 C9 2.4(3) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C8 O1 C16 C17 -169.19(15) . . . . ?
C8 C9 C10 N2 -1.6(2) . . . . ?
C8 C9 C10 C11 176.79(16) . . . . ?
C9 C10 C11 N3 -176.86(16) . . . . ?
C9 C10 C11 C12 2.9(3) . . . . ?
C10 N2 C6 C5 178.69(15) . . . . ?
C10 N2 C6 C7 -2.0(3) . . . . ?
C10 C11 C12 C13 179.93(16) . . . . ?
C11 N3 C15 C14 0.3(3) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 N3 -0.3(3) . . . . ?
C15 N3 C11 C10 179.74(15) . . . . ?
C15 N3 C11 C12 0.0(2) . . . . ?
C16 O1 C8 C7 175.07(15) . . . . ?
C16 O1 C8 C9 -5.7(3) . . . . ?
C18 S1 N4 C17 -63.86(16) . . . . ?
C18 C19 C20 C21 -178.3(2) . . . . ?
C18 C19 C20 C25 1.0(3) . . . . ?
C19 C18 C27 C26 -0.8(3) . . . . ?
C19 C20 C21 C22 -179.9(2) . . . . ?
C19 C20 C25 C24 179.46(19) . . . . ?
C19 C20 C25 C26 -0.4(3) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C20 C25 C26 C27 -0.8(3) . . . . ?
C21 C20 C25 C24 -1.2(3) . . . . ?
C21 C20 C25 C26 178.9(2) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C20 1.0(3) . . . . ?
C23 C24 C25 C26 -179.2(2) . . . . ?
C24 C25 C26 C27 179.3(2) . . . . ?
C25 C20 C21 C22 0.8(4) . . . . ?
C25 C26 C27 C18 1.4(3) . . . . ?
C27 C18 C19 C20 -0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
