# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2117546'
loop_
_audit_author_name
_audit_author_address
'Teng Zhang and Fuqi Mi'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2021-10-24 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_audit_creation_date             2021-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H9 Cu N6 O4 S'
_chemical_formula_sum            'C12 H9 Cu N6 O4 S'
_chemical_formula_weight         396.85
_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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.6518(4)
_cell_length_b                   9.8071(2)
_cell_length_c                   15.1637(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3071.17(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4300
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      60.7680
_cell_measurement_theta_min      3.6700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.589
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       green
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11189
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.370
_diffrn_reflns_theta_min         4.282
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  X-ray
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2718
_reflns_number_total             3109
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.558
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.101
_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)+(0.1759P)²+8.6580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2535
_refine_ls_wR_factor_ref         0.2619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H008(0.032) H00A(0.035) H00E(0.03) H00F(0.033) H00G(0.035)
 H00J(0.035) H00K(0.063) H00M(0.065) H00O(0.054)
 Fixed X: H008(0.334272) H00A(0.323132) H00E(0.321908) H00F(0.333227)
 H00G(0.310167) H00J(0.324271) H00K(0.551009) H00M(0.439338) H00O(0.610862)
 Fixed Y: H008(0.173929) H00A(0.829982) H00E(0.429009) H00F(0.095853)
 H00G(0.573035) H00J(0.907736) H00K(0.825497) H00M(0.9014) H00O(0.569133)
 Fixed Z: H008(0.697144) H00A(0.829119) H00E(0.610946) H00F(0.846456)
 H00G(0.913984) H00J(0.681212) H00K(0.534184) H00M(0.538867) H00O(0.505859)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.31832(3) 0.72472(7) 0.51310(4) 0.0221(3) Uani 1 1 d . . . . .
S002 S 0.17538(6) 0.57848(11) 0.51306(7) 0.0214(4) Uani 1 1 d . . . . .
O003 O 0.20928(17) 0.4467(3) 0.51248(18) 0.0246(7) Uani 1 1 d . . . . .
O004 O 0.13369(16) 0.5911(3) 0.4343(2) 0.0257(7) Uani 1 1 d . . . . .
O005 O 0.22193(19) 0.6927(4) 0.5120(2) 0.0302(8) Uani 1 1 d . . . . .
O006 O 0.13430(17) 0.5900(3) 0.5928(2) 0.0283(7) Uani 1 1 d . . . . .
N007 N 0.32212(19) 0.2919(4) 0.8827(3) 0.0257(9) Uani 1 1 d . . . . .
N008 N 0.3307(2) 0.2278(4) 0.7433(3) 0.0268(9) Uani 1 1 d . . . . .
H008 H 0.334272 0.173929 0.697144 0.032 Uiso 1 1 calc R U . . .
N009 N 0.31989(19) 0.7112(4) 0.6433(3) 0.0260(9) Uani 1 1 d . . . . .
N00A N 0.3222(2) 0.7759(4) 0.7828(3) 0.0291(9) Uani 1 1 d . . . . .
H00A H 0.323132 0.829982 0.829119 0.035 Uiso 1 1 calc R U . . .
C00B C 0.3208(2) 0.4082(4) 0.8309(3) 0.0243(10) Uani 1 1 d . . . . .
C00C C 0.3253(2) 0.3670(5) 0.7412(3) 0.0241(9) Uani 1 1 d . . . . .
N00D N 0.4145(2) 0.7155(6) 0.5162(3) 0.0410(12) Uani 1 1 d . . . . .
C00E C 0.3224(2) 0.4580(5) 0.6707(3) 0.0250(9) Uani 1 1 d . . . . .
H00E H 0.321908 0.429009 0.610946 0.030 Uiso 1 1 calc R U . . .
C00F C 0.3294(2) 0.1880(5) 0.8280(3) 0.0277(10) Uani 1 1 d . . . . .
H00F H 0.333227 0.095853 0.846456 0.033 Uiso 1 1 calc R U . . .
C00G C 0.3159(2) 0.5441(5) 0.8547(3) 0.0290(10) Uani 1 1 d . . . . .
H00G H 0.310167 0.573035 0.913984 0.035 Uiso 1 1 calc R U . . .
C00H C 0.3204(2) 0.5934(4) 0.6948(3) 0.0258(10) Uani 1 1 d . . . . .
C00I C 0.3202(2) 0.6343(5) 0.7846(3) 0.0247(9) Uani 1 1 d . . . . .
C00J C 0.3224(2) 0.8150(5) 0.6992(3) 0.0294(10) Uani 1 1 d . . . . .
H00J H 0.324271 0.907736 0.681212 0.035 Uiso 1 1 calc R U . . .
N00K N 0.5171(3) 0.7723(6) 0.5273(4) 0.0523(13) Uani 1 1 d . . . . .
H00K H 0.551009 0.825497 0.534184 0.063 Uiso 1 1 calc R U . . .
C00L C 0.5170(3) 0.6316(7) 0.5126(4) 0.0438(13) Uani 1 1 d . . . . .
C00M C 0.4529(4) 0.8102(7) 0.5289(5) 0.0542(16) Uani 1 1 d . . . . .
H00M H 0.439338 0.901400 0.538867 0.065 Uiso 1 1 calc R U . . .
C00N C 0.4510(3) 0.5943(6) 0.5072(4) 0.0395(13) Uani 1 1 d . . . . .
C00O C 0.5668(3) 0.5412(8) 0.5041(4) 0.0449(13) Uani 1 1 d . . . . .
H00O H 0.610862 0.569133 0.505859 0.054 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
Cu01 O003 2.251(3) 8_665 ?
Cu01 O005 2.015(4) . ?
Cu01 N007 1.986(4) 7_565 ?
Cu01 N009 1.979(4) . ?
Cu01 N00D 1.988(5) . ?
S002 O003 1.470(3) . ?
S002 O004 1.477(3) . ?
S002 O005 1.476(4) . ?
S002 O006 1.481(3) . ?
N007 C00B 1.385(5) . ?
N007 C00F 1.322(6) . ?
N008 H008 0.8800 . ?
N008 C00C 1.369(5) . ?
N008 C00F 1.342(6) . ?
N009 C00H 1.394(6) . ?
N009 C00J 1.326(6) . ?
N00A H00A 0.8800 . ?
N00A C00I 1.389(6) . ?
N00A C00J 1.325(6) . ?
C00B C00C 1.422(6) . ?
C00B C00G 1.385(6) . ?
C00C C00E 1.393(6) . ?
N00D C00M 1.237(10) . ?
N00D C00N 1.414(8) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.379(6) . ?
C00F H00F 0.9500 . ?
C00G H00G 0.9500 . ?
C00G C00I 1.386(6) . ?
C00H C00I 1.419(6) . ?
C00J H00J 0.9500 . ?
N00K H00K 0.8800 . ?
N00K C00L 1.398(8) . ?
N00K C00M 1.375(9) . ?
C00L C00N 1.414(10) . ?
C00L C00O 1.365(10) . ?
C00M H00M 0.9500 . ?
C00N C00O 1.389(10) 5_666 ?
C00O H00O 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
O005 Cu01 O003 84.28(14) . 8_665 ?
N007 Cu01 O003 94.90(12) 7_565 8_665 ?
N007 Cu01 O005 91.03(15) 7_565 . ?
N007 Cu01 N00D 88.87(17) 7_565 . ?
N009 Cu01 O003 94.20(13) . 8_665 ?
N009 Cu01 O005 90.80(15) . . ?
N009 Cu01 N007 170.85(16) . 7_565 ?
N009 Cu01 N00D 87.54(17) . . ?
N00D Cu01 O003 107.29(18) . 8_665 ?
N00D Cu01 O005 168.4(2) . . ?
O003 S002 O004 110.27(17) . . ?
O003 S002 O005 110.9(2) . . ?
O003 S002 O006 110.19(17) . . ?
O004 S002 O006 108.6(2) . . ?
O005 S002 O004 107.89(19) . . ?
O005 S002 O006 108.89(19) . . ?
S002 O003 Cu01 136.9(2) . 8_655 ?
S002 O005 Cu01 139.6(2) . . ?
C00B N007 Cu01 129.2(3) . 7_566 ?
C00F N007 Cu01 124.5(3) . 7_566 ?
C00F N007 C00B 106.3(4) . . ?
C00C N008 H008 126.0 . . ?
C00F N008 H008 126.0 . . ?
C00F N008 C00C 108.1(4) . . ?
C00H N009 Cu01 127.9(3) . . ?
C00J N009 Cu01 125.9(3) . . ?
C00J N009 C00H 106.1(4) . . ?
C00I N00A H00A 126.0 . . ?
C00J N00A H00A 126.0 . . ?
C00J N00A C00I 108.0(4) . . ?
N007 C00B C00C 107.9(4) . . ?
N007 C00B C00G 130.3(4) . . ?
C00G C00B C00C 121.9(4) . . ?
N008 C00C C00B 105.5(4) . . ?
N008 C00C C00E 131.3(4) . . ?
C00E C00C C00B 123.3(4) . . ?
C00M N00D Cu01 127.6(5) . . ?
C00M N00D C00N 107.7(6) . . ?
C00N N00D Cu01 124.6(4) . . ?
C00C C00E H00E 122.7 . . ?
C00H C00E C00C 114.5(4) . . ?
C00H C00E H00E 122.7 . . ?
N007 C00F N008 112.2(4) . . ?
N007 C00F H00F 123.9 . . ?
N008 C00F H00F 123.9 . . ?
C00B C00G H00G 122.9 . . ?
C00B C00G C00I 114.2(4) . . ?
C00I C00G H00G 122.9 . . ?
N009 C00H C00I 107.7(4) . . ?
C00E C00H N009 130.5(4) . . ?
C00E C00H C00I 121.8(4) . . ?
N00A C00I C00H 105.3(4) . . ?
C00G C00I N00A 130.9(4) . . ?
C00G C00I C00H 123.8(4) . . ?
N009 C00J H00J 123.6 . . ?
N00A C00J N009 112.9(4) . . ?
N00A C00J H00J 123.6 . . ?
C00L N00K H00K 127.2 . . ?
C00M N00K H00K 127.2 . . ?
C00M N00K C00L 105.5(6) . . ?
N00K C00L C00N 105.4(6) . . ?
C00O C00L N00K 130.9(6) . . ?
C00O C00L C00N 123.7(6) . . ?
N00D C00M N00K 114.4(6) . . ?
N00D C00M H00M 122.8 . . ?
N00K C00M H00M 122.8 . . ?
C00L C00N N00D 106.9(5) . . ?
C00O C00N N00D 132.4(6) 5_666 . ?
C00O C00N C00L 120.6(6) 5_666 . ?
C00L C00O C00N 115.7(6) . 5_666 ?
C00L C00O H00O 122.2 . . ?
C00N C00O H00O 122.2 5_666 . ?

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
Cu01 N007 C00B C00C 179.5(3) 7_566 . . . ?
Cu01 N007 C00B C00G -0.6(8) 7_566 . . . ?
Cu01 N007 C00F N008 -179.7(3) 7_566 . . . ?
Cu01 N009 C00H C00E 2.8(7) . . . . ?
Cu01 N009 C00H C00I -178.8(3) . . . . ?
Cu01 N009 C00J N00A 179.3(3) . . . . ?
Cu01 N00D C00M N00K 179.9(4) . . . . ?
Cu01 N00D C00N C00L 179.7(4) . . . . ?
Cu01 N00D C00N C00O -0.9(9) . . . 5_666 ?
O003 S002 O005 Cu01 -2.1(4) . . . . ?
O004 S002 O003 Cu01 -60.5(3) . . . 8_655 ?
O004 S002 O005 Cu01 -122.9(3) . . . . ?
O005 S002 O003 Cu01 -179.9(2) . . . 8_655 ?
O006 S002 O003 Cu01 59.4(3) . . . 8_655 ?
O006 S002 O005 Cu01 119.3(3) . . . . ?
N007 C00B C00C N008 -1.3(5) . . . . ?
N007 C00B C00C C00E 177.0(4) . . . . ?
N007 C00B C00G C00I 176.1(5) . . . . ?
N008 C00C C00E C00H -176.9(5) . . . . ?
N009 C00H C00I N00A -2.4(5) . . . . ?
N009 C00H C00I C00G 175.3(4) . . . . ?
C00B N007 C00F N008 -2.1(6) . . . . ?
C00B C00C C00E C00H 5.4(7) . . . . ?
C00B C00G C00I N00A -174.7(5) . . . . ?
C00B C00G C00I C00H 8.4(7) . . . . ?
C00C N008 C00F N007 1.4(6) . . . . ?
C00C C00B C00G C00I -3.9(7) . . . . ?
C00C C00E C00H N009 177.2(5) . . . . ?
C00C C00E C00H C00I -1.1(7) . . . . ?
C00E C00H C00I N00A 176.2(4) . . . . ?
C00E C00H C00I C00G -6.2(7) . . . . ?
C00F N007 C00B C00C 2.0(5) . . . . ?
C00F N007 C00B C00G -178.0(5) . . . . ?
C00F N008 C00C C00B 0.0(5) . . . . ?
C00F N008 C00C C00E -178.0(5) . . . . ?
C00G C00B C00C N008 178.8(4) . . . . ?
C00G C00B C00C C00E -3.0(7) . . . . ?
C00H N009 C00J N00A -2.3(6) . . . . ?
C00I N00A C00J N009 0.8(6) . . . . ?
C00J N009 C00H C00E -175.6(5) . . . . ?
C00J N009 C00H C00I 2.8(5) . . . . ?
C00J N00A C00I C00G -176.4(5) . . . . ?
C00J N00A C00I C00H 1.0(5) . . . . ?
N00K C00L C00N N00D 1.9(6) . . . . ?
N00K C00L C00N C00O -177.7(5) . . . 5_666 ?
N00K C00L C00O C00N 177.8(6) . . . 5_666 ?
C00L N00K C00M N00D -1.0(8) . . . . ?
C00M N00D C00N C00L -2.5(6) . . . . ?
C00M N00D C00N C00O 176.9(6) . . . 5_666 ?
C00M N00K C00L C00N -0.6(7) . . . . ?
C00M N00K C00L C00O 179.3(6) . . . . ?
C00N N00D C00M N00K 2.2(7) . . . . ?
C00N C00L C00O C00N -2.3(9) . . . 5_666 ?
C00O C00L C00N N00D -178.1(5) . . . . ?
C00O C00L C00N C00O 2.4(10) . . . 5_666 ?

_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_mo_ph2_0ma
_database_code_depnum_ccdc_archive 'CCDC 2117547'
loop_
_audit_author_name
_audit_author_address
'Teng Zhang and Fuqi Mi'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2021-10-24 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_audit_creation_date             2021-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C16 H16 Cu N8 O10 S2), 0.5(O)'
_chemical_formula_sum            'C4 H4 Cu0.25 N2 O3 S0.50'
_chemical_formula_weight         160.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

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

_cell_length_a                   9.946(3)
_cell_length_b                   16.293(5)
_cell_length_c                   6.924(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.321(15)
_cell_angle_gamma                90.00
_cell_volume                     1121.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    558
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      2.40
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3710
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1284 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.4978.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_av_unetI/netI     0.1418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6380
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.40
_diffrn_ambient_temperature      249.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                1254
_reflns_number_total             2133
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.773
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0924
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0966P)²+7.2958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.2770
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H7(0.037) H009(0.035) H9(0.04) H00D(0.035) H00F(0.037)
 H00A(0.122) H00B(0.122) H00K(0.045)
 Fixed X: Cu01(0.5) H7(0.3959) H009(0.6314) H9(1.0306) H00D(0.7915)
 H00F(0.3263) H00K(1.0941)
 Fixed Y: Cu01(0.5) H7(0.2076) H009(0.1213) H9(0.311) H00D(0.3984)
 H00F(0.3488) H00K(0.1697)
 Fixed Z: Cu01(1) H7(1.0719) H009(0.9918) H9(0.8574) H00D(0.9429) H00F(1.0778)
 H00K(0.8489)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu01 Cu 0.5000 0.5000 1.0000 0.0267(5) Uani 1 d . . 2 S T P
S002 S 0.2389(3) 0.43244(16) 0.6690(4) 0.0353(7) Uani 1 d . . 1 . . .
N003 N 0.5181(8) 0.3770(5) 1.0233(11) 0.0263(19) Uani 1 d . . 1 . . .
O004 O 0.1315(8) 0.4775(5) 0.5619(13) 0.047(2) Uani 1 d . . 1 . . .
O005 O 0.1883(8) 0.3555(6) 0.7495(12) 0.052(2) Uani 1 d . . 1 . . .
O006 O 0.0880(9) 0.4657(6) 0.1423(13) 0.059(2) Uani 1 d . . 1 . . .
N7 N 0.4491(9) 0.2489(5) 1.0511(13) 0.030(2) Uani 1 d . . 1 . . .
H7 H 0.3959 0.2076 1.0719 0.037 Uiso 1 calc . . 1 R . .
C008 C 0.5820(11) 0.2438(6) 1.0090(14) 0.027(2) Uani 1 d . . 1 . . .
C009 C 0.6630(11) 0.1755(6) 0.9823(14) 0.029(2) Uani 1 d . . 1 . . .
H009 H 0.6314 0.1213 0.9918 0.035 Uiso 1 calc . . 1 R . .
N9 N 0.9764(9) 0.2703(5) 0.8787(13) 0.033(2) Uani 1 d . . 1 . . .
H9 H 1.0306 0.3110 0.8574 0.040 Uiso 1 calc . . 1 R . .
C00B C 0.6280(10) 0.3264(5) 0.9916(14) 0.026(2) Uani 1 d . . 1 . . .
N8 N 0.9021(9) 0.1442(5) 0.9072(13) 0.036(2) Uani 1 d . . 1 . . .
C00D C 0.7594(10) 0.3443(6) 0.9514(14) 0.029(2) Uani 1 d . . 1 . . .
H00D H 0.7915 0.3984 0.9429 0.035 Uiso 1 calc . . 1 R . .
C00E C 0.8415(10) 0.2762(6) 0.9242(14) 0.028(2) Uani 1 d . . 1 . . .
C00F C 0.4137(10) 0.3295(6) 1.0552(15) 0.030(2) Uani 1 d . . 1 . . .
H00F H 0.3263 0.3488 1.0778 0.037 Uiso 1 calc . . 1 R . .
C00G C 0.7934(10) 0.1945(6) 0.9407(13) 0.027(2) Uani 1 d . . 1 . . .
O00H O 0.3952(19) 0.5053(6) 1.2419(18) 0.102(6) Uani 1 d . . 1 D . .
H00A H 0.36(2) 0.483(13) 1.143(19) 0.122 Uiso 1 d . . 1 DR . .
H00B H 0.447(16) 0.465(8) 1.26(3) 0.122 Uiso 1 d . . 1 DR . .
O00I O 0.3404(11) 0.4086(7) 0.5301(18) 0.092(4) Uani 1 d . . 1 . . .
O00J O 0.2974(12) 0.4829(6) 0.821(2) 0.109(6) Uani 1 d . . 1 . . .
C00K C 1.0078(12) 0.1902(7) 0.8734(16) 0.037(3) Uani 1 d . . 1 . . .
H00K H 1.0941 0.1697 0.8489 0.045 Uiso 1 calc . . 1 R . .


_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
Cu01 N003 2.019(8) 3_667 ?
Cu01 N003 2.019(8) . ?
Cu01 O00H 1.995(9) 3_667 ?
Cu01 O00H 1.995(9) . ?
Cu01 H00A 1.7(2) . ?
Cu01 H00B 1.9(2) . ?
Cu01 O00J 2.357(9) 3_667 ?
Cu01 O00J 2.357(9) . ?
S002 O004 1.481(8) . ?
S002 O005 1.465(8) . ?
S002 O00I 1.463(10) . ?
S002 O00J 1.448(10) . ?
N003 C00B 1.390(12) . ?
N003 C00F 1.318(12) . ?
N7 H7 0.8700 . ?
N7 C008 1.363(13) . ?
N7 C00F 1.360(13) . ?
C008 C009 1.389(14) . ?
C008 C00B 1.428(13) . ?
C009 H009 0.9400 . ?
C009 C00G 1.371(14) . ?
N9 H9 0.8700 . ?
N9 C00E 1.389(13) . ?
N9 C00K 1.341(13) . ?
C00B C00D 1.374(14) . ?
N8 C00G 1.380(13) . ?
N8 C00K 1.317(14) . ?
C00D H00D 0.9400 . ?
C00D C00E 1.392(13) . ?
C00E C00G 1.420(13) . ?
C00F H00F 0.9400 . ?
O00H H00A 0.84(2) . ?
O00H H00B 0.84(2) . ?
C00K H00K 0.9400 . ?

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
N003 Cu01 N003 180.0(4) 3_667 . ?
N003 Cu01 H00A 98(7) 3_667 . ?
N003 Cu01 H00A 82(7) . . ?
N003 Cu01 H00B 70(4) . . ?
N003 Cu01 H00B 110(4) 3_667 . ?
N003 Cu01 O00J 90.1(3) 3_667 . ?
N003 Cu01 O00J 90.1(3) . 3_667 ?
N003 Cu01 O00J 89.9(3) . . ?
N003 Cu01 O00J 89.9(3) 3_667 3_667 ?
O00H Cu01 N003 88.7(3) . 3_667 ?
O00H Cu01 N003 88.7(3) 3_667 . ?
O00H Cu01 N003 91.3(3) . . ?
O00H Cu01 N003 91.3(3) 3_667 3_667 ?
O00H Cu01 O00H 180.0(12) 3_667 . ?
O00H Cu01 H00A 24.7(9) . . ?
O00H Cu01 H00A 155.3(10) 3_667 . ?
O00H Cu01 H00B 24.5(11) . . ?
O00H Cu01 H00B 155.5(11) 3_667 . ?
O00H Cu01 O00J 90.6(7) . 3_667 ?
O00H Cu01 O00J 90.6(7) 3_667 . ?
O00H Cu01 O00J 89.4(7) . . ?
O00H Cu01 O00J 89.4(7) 3_667 3_667 ?
H00A Cu01 H00B 37(6) . . ?
O00J Cu01 H00A 114(3) 3_667 . ?
O00J Cu01 H00A 66(3) . . ?
O00J Cu01 H00B 79(6) 3_667 . ?
O00J Cu01 H00B 101(6) . . ?
O00J Cu01 O00J 179.999(2) . 3_667 ?
O005 S002 O004 111.3(5) . . ?
O00I S002 O004 107.6(6) . . ?
O00I S002 O005 105.7(6) . . ?
O00J S002 O004 110.9(5) . . ?
O00J S002 O005 110.1(7) . . ?
O00J S002 O00I 111.0(8) . . ?
C00B N003 Cu01 130.1(6) . . ?
C00F N003 Cu01 121.8(7) . . ?
C00F N003 C00B 107.7(8) . . ?
C008 N7 H7 125.8 . . ?
C00F N7 H7 125.8 . . ?
C00F N7 C008 108.5(8) . . ?
N7 C008 C009 130.2(9) . . ?
N7 C008 C00B 105.9(9) . . ?
C009 C008 C00B 123.8(10) . . ?
C008 C009 H009 123.2 . . ?
C00G C009 C008 113.6(9) . . ?
C00G C009 H009 123.2 . . ?
C00E N9 H9 126.2 . . ?
C00K N9 H9 126.2 . . ?
C00K N9 C00E 107.6(9) . . ?
N003 C00B C008 106.9(9) . . ?
C00D C00B N003 131.4(9) . . ?
C00D C00B C008 121.7(9) . . ?
C00K N8 C00G 108.9(9) . . ?
C00B C00D H00D 122.5 . . ?
C00B C00D C00E 115.0(9) . . ?
C00E C00D H00D 122.5 . . ?
N9 C00E C00D 131.2(9) . . ?
N9 C00E C00G 106.3(9) . . ?
C00D C00E C00G 122.4(9) . . ?
N003 C00F N7 111.0(9) . . ?
N003 C00F H00F 124.5 . . ?
N7 C00F H00F 124.5 . . ?
C009 C00G N8 130.5(9) . . ?
C009 C00G C00E 123.5(9) . . ?
N8 C00G C00E 106.0(9) . . ?
Cu01 O00H H00A 60(10) . . ?
Cu01 O00H H00B 74(10) . . ?
H00A O00H H00B 89(10) . . ?
S002 O00J Cu01 140.7(7) . . ?
N9 C00K H00K 124.4 . . ?
N8 C00K N9 111.1(10) . . ?
N8 C00K H00K 124.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
