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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1855939'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;

_vrf_PLAT220_a                   
;
PROBLEM:  NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.6 Ratio
PROBLEM:  NonSolvent   Resd 1  N   Ueq(max)/Ueq(min) Range        7.6 Ratio  
RESPONSE: Crystal is weakly diffracting.
;
_vrf_PLAT910_a                   
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         14 Note
RESPONSE: Noted.  Unimportant.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Cu3 N9 S3'
_chemical_formula_weight         803.43

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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   5.5976(6)
_cell_length_b                   15.2435(16)
_cell_length_c                   20.009(2)
_cell_angle_alpha                69.029(10)
_cell_angle_beta                 87.551(9)
_cell_angle_gamma                88.214(8)
_cell_volume                     1592.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2293
_cell_measurement_theta_min      3.8250
_cell_measurement_theta_max      25.9350

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.220
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.67a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_reflns_number            9072
_diffrn_reflns_av_unetI/netI     0.1785
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.644
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_full        25.104
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             5531
_reflns_number_gt                3377
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       'CrysAlisPro 1.171.41.67a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.67a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    OLEX
_computing_publication_material  OLEX
_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)+(0.0428P)²+5.0670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5531
_refine_ls_number_parameters     400
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0918
_refine_ls_wR_factor_ref         0.1956
_refine_ls_wR_factor_gt          0.1677
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_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
Cu3 Cu 0.6569(2) 0.76620(7) 0.13930(7) 0.0193(3) Uani 1 1 d . . . . .
Cu1 Cu 0.3422(2) 0.57646(8) 0.20993(7) 0.0250(4) Uani 1 1 d . . . . .
Cu2 Cu 0.7771(2) 0.62863(8) 0.29711(7) 0.0214(3) Uani 1 1 d . . . . .
S3 S 0.0557(5) 0.75131(17) -0.07854(14) 0.0235(6) Uani 1 1 d . . . . .
S1 S 0.3077(7) 0.3067(2) 0.4940(2) 0.0579(11) Uani 1 1 d . . . . .
S2 S 1.4498(5) 0.92755(19) 0.21815(17) 0.0320(7) Uani 1 1 d . . . . .
N7 N 0.4203(14) 0.7405(5) 0.0874(4) 0.018(2) Uani 1 1 d . . . . .
N8 N 0.2722(14) 0.6625(5) 0.1197(4) 0.020(2) Uani 1 1 d . . . . .
N9 N 0.5387(15) 0.5646(5) -0.1648(5) 0.025(2) Uani 1 1 d . . . . .
N1 N 0.4118(15) 0.5021(5) 0.3036(4) 0.020(2) Uani 1 1 d . . . . .
N2 N 0.5897(15) 0.5235(5) 0.3414(4) 0.020(2) Uani 1 1 d . . . . .
N3 N 0.775(3) 0.0466(11) 0.5227(10) 0.106(6) Uani 1 1 d . . . . .
N4 N 0.9608(15) 0.7354(5) 0.2551(4) 0.021(2) Uani 1 1 d . . . . .
N5 N 0.9039(13) 0.7945(5) 0.1848(4) 0.0145(18) Uani 1 1 d . . . . .
N6 N 1.1195(19) 1.1501(6) 0.2987(6) 0.044(3) Uani 1 1 d . . . . .
C21 C 0.4980(17) 0.8637(6) -0.0309(5) 0.020(2) Uani 1 1 d . . . . .
H21A H 0.648358 0.869417 -0.009574 0.030 Uiso 1 1 calc R U . . .
H21B H 0.401036 0.921106 -0.039498 0.030 Uiso 1 1 calc R U . . .
H21C H 0.532673 0.854611 -0.076466 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3635(17) 0.7812(6) 0.0190(5) 0.018(2) Uani 1 1 d . U . . .
C23 C 0.1707(17) 0.7333(6) 0.0056(6) 0.021(2) Uani 1 1 d . . . . .
C24 C 0.1244(17) 0.6601(6) 0.0702(5) 0.015(2) Uani 1 1 d . . . . .
C25 C -0.0639(18) 0.5855(6) 0.0860(6) 0.025(3) Uani 1 1 d . . . . .
H25A H -0.030903 0.534797 0.131435 0.037 Uiso 1 1 calc R U . . .
H25B H -0.060669 0.560089 0.047376 0.037 Uiso 1 1 calc R U . . .
H25C H -0.221998 0.613350 0.089430 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2466(17) 0.6791(6) -0.1109(5) 0.018(2) Uani 1 1 d . . . . .
C27 C 0.4366(18) 0.6276(7) -0.0727(6) 0.024(2) Uani 1 1 d . . . . .
H27 H 0.471655 0.630044 -0.027390 0.029 Uiso 1 1 calc R U . . .
C28 C 0.574(2) 0.5723(7) -0.1020(6) 0.035(3) Uani 1 1 d . . . . .
H28 H 0.704042 0.537462 -0.075131 0.042 Uiso 1 1 calc R U . . .
C29 C 0.3559(16) 0.6155(6) -0.2005(6) 0.020(2) Uani 1 1 d . . . . .
H29 H 0.325414 0.612007 -0.245832 0.024 Uiso 1 1 calc R U . . .
C30 C 0.2085(18) 0.6724(6) -0.1766(5) 0.021(2) Uani 1 1 d . . . . .
H30 H 0.081505 0.706897 -0.205056 0.025 Uiso 1 1 calc R U . . .
C1 C 0.1128(18) 0.3790(7) 0.3241(6) 0.026(3) Uani 1 1 d . . . . .
H1A H 0.112970 0.404311 0.271664 0.038 Uiso 1 1 calc R U . . .
H1B H -0.040289 0.394350 0.343305 0.038 Uiso 1 1 calc R U . . .
H1C H 0.135329 0.310599 0.340856 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3119(17) 0.4213(6) 0.3493(5) 0.017(2) Uani 1 1 d . . . . .
C3 C 0.4162(18) 0.3928(6) 0.4149(6) 0.024(3) Uani 1 1 d . . . . .
C4 C 0.5939(18) 0.4594(6) 0.4084(5) 0.018(2) Uani 1 1 d . . . . .
C5 C 0.768(2) 0.4634(7) 0.4600(5) 0.030(3) Uani 1 1 d . . . . .
H5A H 0.844677 0.524857 0.442336 0.046 Uiso 1 1 calc R U . . .
H5B H 0.890370 0.413893 0.465945 0.046 Uiso 1 1 calc R U . . .
H5C H 0.686416 0.454056 0.506285 0.046 Uiso 1 1 calc R U . . .
C6 C 0.492(3) 0.2031(10) 0.5030(9) 0.070(5) Uani 1 1 d . . . . .
C10 C 0.432(3) 0.1257(9) 0.5566(8) 0.070(3) Uani 1 1 d . . . . .
H10 H 0.295728 0.124329 0.587098 0.084 Uiso 1 1 calc R U . . .
C9 C 0.575(4) 0.0460(11) 0.5667(11) 0.097(7) Uani 1 1 d . . . . .
H9 H 0.535906 -0.010576 0.604852 0.117 Uiso 1 1 calc R U . . .
C8 C 0.830(4) 0.1257(9) 0.4698(10) 0.100(7) Uani 1 1 d . . . . .
H8 H 0.969054 0.128400 0.440303 0.120 Uiso 1 1 calc R U . . .
C7 C 0.689(3) 0.2022(9) 0.4580(8) 0.070(3) Uani 1 1 d . . . . .
H7 H 0.723764 0.257329 0.417842 0.084 Uiso 1 1 calc R U . . .
C11 C 1.2384(19) 0.7243(7) 0.3501(6) 0.029(3) Uani 1 1 d . . . . .
H11A H 1.218337 0.656174 0.365538 0.044 Uiso 1 1 calc R U . . .
H11B H 1.149159 0.748282 0.383357 0.044 Uiso 1 1 calc R U . . .
H11C H 1.408365 0.738073 0.349675 0.044 Uiso 1 1 calc R U . . .
C12 C 1.1458(18) 0.7704(6) 0.2766(5) 0.0189(17) Uani 1 1 d . . . . .
C13 C 1.2160(17) 0.8529(6) 0.2200(5) 0.017(2) Uani 1 1 d . . . . .
C14 C 1.0598(18) 0.8649(6) 0.1664(5) 0.0189(17) Uani 1 1 d . . . . .
C15 C 1.0495(18) 0.9411(6) 0.0935(5) 0.023(2) Uani 1 1 d . . . . .
H15A H 0.954964 0.919821 0.062245 0.035 Uiso 1 1 calc R U . . .
H15B H 1.212016 0.955103 0.072873 0.035 Uiso 1 1 calc R U . . .
H15C H 0.974927 0.997786 0.098014 0.035 Uiso 1 1 calc R U . . .
C16 C 1.3089(18) 1.0132(7) 0.2473(6) 0.025(3) Uani 1 1 d . . . . .
C17 C 1.0820(19) 1.0031(7) 0.2817(6) 0.031(3) Uani 1 1 d . U . . .
H17 H 0.987247 0.949947 0.288055 0.037 Uiso 1 1 calc R U . . .
C18 C 1.001(2) 1.0733(9) 0.3061(8) 0.053(4) Uani 1 1 d . . . . .
H18 H 0.848996 1.065673 0.330017 0.064 Uiso 1 1 calc R U . . .
C19 C 1.326(2) 1.1603(7) 0.2642(7) 0.041(3) Uani 1 1 d . . . . .
H19 H 1.410282 1.216384 0.256629 0.049 Uiso 1 1 calc R U . . .
C20 C 1.4326(19) 1.0951(7) 0.2375(6) 0.033(3) Uani 1 1 d . . . . .
H20 H 1.584711 1.106150 0.213343 0.039 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
Cu3 N5 1.831(8) . ?
Cu3 N7 1.851(9) . ?
Cu1 N1 1.860(8) . ?
Cu1 N8 1.863(8) . ?
Cu2 N2 1.861(7) . ?
Cu2 N4 1.861(7) . ?
S3 C23 1.753(11) . ?
S3 C26 1.775(10) . ?
S1 C3 1.754(10) . ?
S1 C6 1.817(16) . ?
S2 C13 1.751(10) . ?
S2 C16 1.763(11) . ?
N7 C22 1.332(12) . ?
N7 N8 1.409(9) . ?
N8 C24 1.328(12) . ?
N9 C28 1.328(14) . ?
N9 C29 1.332(12) . ?
N1 C2 1.364(10) . ?
N1 N2 1.390(11) . ?
N2 C4 1.347(11) . ?
N3 C8 1.32(2) . ?
N3 C9 1.39(2) . ?
N4 C12 1.334(12) . ?
N4 N5 1.416(11) . ?
N5 C14 1.341(11) . ?
N6 C19 1.307(14) . ?
N6 C18 1.322(14) . ?
C21 C22 1.497(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.410(14) . ?
C23 C24 1.393(13) . ?
C24 C25 1.514(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C30 1.382(13) . ?
C26 C27 1.385(13) . ?
C27 C28 1.386(14) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.371(13) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C1 C2 1.496(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.377(14) . ?
C3 C4 1.412(13) . ?
C4 C5 1.470(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C10 1.321(17) . ?
C6 C7 1.396(19) . ?
C10 C9 1.39(2) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C8 C7 1.34(2) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C11 C12 1.493(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.411(12) . ?
C13 C14 1.371(14) . ?
C14 C15 1.506(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C20 1.394(13) . ?
C16 C17 1.405(14) . ?
C17 C18 1.381(16) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.394(15) . ?
C19 H19 0.9500 . ?
C20 H20 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
N5 Cu3 N7 176.0(3) . . ?
N1 Cu1 N8 173.5(3) . . ?
N2 Cu2 N4 178.1(4) . . ?
C23 S3 C26 102.5(5) . . ?
C3 S1 C6 104.6(6) . . ?
C13 S2 C16 103.3(5) . . ?
C22 N7 N8 108.5(8) . . ?
C22 N7 Cu3 131.3(6) . . ?
N8 N7 Cu3 120.0(6) . . ?
C24 N8 N7 107.1(7) . . ?
C24 N8 Cu1 132.4(6) . . ?
N7 N8 Cu1 119.6(6) . . ?
C28 N9 C29 115.2(9) . . ?
C2 N1 N2 105.8(8) . . ?
C2 N1 Cu1 131.2(7) . . ?
N2 N1 Cu1 123.1(5) . . ?
C4 N2 N1 110.0(7) . . ?
C4 N2 Cu2 130.3(7) . . ?
N1 N2 Cu2 119.7(6) . . ?
C8 N3 C9 118.6(17) . . ?
C12 N4 N5 109.5(7) . . ?
C12 N4 Cu2 133.7(7) . . ?
N5 N4 Cu2 116.9(6) . . ?
C14 N5 N4 105.7(8) . . ?
C14 N5 Cu3 133.7(7) . . ?
N4 N5 Cu3 120.6(5) . . ?
C19 N6 C18 116.4(10) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 108.9(8) . . ?
N7 C22 C21 121.5(9) . . ?
C23 C22 C21 129.5(9) . . ?
C24 C23 C22 104.8(9) . . ?
C24 C23 S3 128.3(8) . . ?
C22 C23 S3 126.0(8) . . ?
N8 C24 C23 110.6(8) . . ?
N8 C24 C25 121.9(8) . . ?
C23 C24 C25 127.5(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 C26 C27 117.2(9) . . ?
C30 C26 S3 120.1(8) . . ?
C27 C26 S3 122.8(8) . . ?
C26 C27 C28 118.7(10) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
N9 C28 C27 124.8(10) . . ?
N9 C28 H28 117.6 . . ?
C27 C28 H28 117.6 . . ?
N9 C29 C30 124.8(10) . . ?
N9 C29 H29 117.6 . . ?
C30 C29 H29 117.6 . . ?
C29 C30 C26 119.4(10) . . ?
C29 C30 H30 120.3 . . ?
C26 C30 H30 120.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.7(9) . . ?
N1 C2 C1 119.0(9) . . ?
C3 C2 C1 130.2(9) . . ?
C2 C3 C4 105.6(8) . . ?
C2 C3 S1 126.0(8) . . ?
C4 C3 S1 127.2(8) . . ?
N2 C4 C3 107.9(9) . . ?
N2 C4 C5 121.8(8) . . ?
C3 C4 C5 130.3(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C6 C7 120.1(15) . . ?
C10 C6 S1 116.0(12) . . ?
C7 C6 S1 124.0(11) . . ?
C6 C10 C9 117.3(17) . . ?
C6 C10 H10 121.4 . . ?
C9 C10 H10 121.4 . . ?
N3 C9 C10 122.2(16) . . ?
N3 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
N3 C8 C7 120(2) . . ?
N3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 C6 121.8(15) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 107.7(9) . . ?
N4 C12 C11 121.0(8) . . ?
C13 C12 C11 131.2(9) . . ?
C14 C13 C12 106.1(8) . . ?
C14 C13 S2 126.2(7) . . ?
C12 C13 S2 127.7(8) . . ?
N5 C14 C13 111.0(8) . . ?
N5 C14 C15 119.6(9) . . ?
C13 C14 C15 129.4(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C17 117.7(9) . . ?
C20 C16 S2 118.2(8) . . ?
C17 C16 S2 124.2(8) . . ?
C18 C17 C16 117.7(10) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
N6 C18 C17 125.2(12) . . ?
N6 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?
N6 C19 C20 125.0(10) . . ?
N6 C19 H19 117.5 . . ?
C20 C19 H19 117.5 . . ?
C19 C20 C16 118.0(10) . . ?
C19 C20 H20 121.0 . . ?
C16 C20 H20 121.0 . . ?

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
C22 N7 N8 C24 -1.9(10) . . . . ?
Cu3 N7 N8 C24 -178.7(6) . . . . ?
C22 N7 N8 Cu1 168.3(6) . . . . ?
Cu3 N7 N8 Cu1 -8.5(9) . . . . ?
C2 N1 N2 C4 -1.5(10) . . . . ?
Cu1 N1 N2 C4 177.8(6) . . . . ?
C2 N1 N2 Cu2 178.6(6) . . . . ?
Cu1 N1 N2 Cu2 -2.1(10) . . . . ?
C12 N4 N5 C14 -0.4(10) . . . . ?
Cu2 N4 N5 C14 -179.5(6) . . . . ?
C12 N4 N5 Cu3 -180.0(6) . . . . ?
Cu2 N4 N5 Cu3 0.9(9) . . . . ?
N8 N7 C22 C23 2.3(10) . . . . ?
Cu3 N7 C22 C23 178.6(7) . . . . ?
N8 N7 C22 C21 -176.9(7) . . . . ?
Cu3 N7 C22 C21 -0.6(14) . . . . ?
N7 C22 C23 C24 -1.9(10) . . . . ?
C21 C22 C23 C24 177.3(9) . . . . ?
N7 C22 C23 S3 -171.8(7) . . . . ?
C21 C22 C23 S3 7.3(15) . . . . ?
C26 S3 C23 C24 -83.0(9) . . . . ?
C26 S3 C23 C22 84.6(9) . . . . ?
N7 N8 C24 C23 0.7(10) . . . . ?
Cu1 N8 C24 C23 -167.7(7) . . . . ?
N7 N8 C24 C25 -179.4(8) . . . . ?
Cu1 N8 C24 C25 12.2(14) . . . . ?
C22 C23 C24 N8 0.7(11) . . . . ?
S3 C23 C24 N8 170.3(7) . . . . ?
C22 C23 C24 C25 -179.3(9) . . . . ?
S3 C23 C24 C25 -9.6(15) . . . . ?
C23 S3 C26 C30 178.3(7) . . . . ?
C23 S3 C26 C27 -1.5(9) . . . . ?
C30 C26 C27 C28 -0.5(13) . . . . ?
S3 C26 C27 C28 179.3(7) . . . . ?
C29 N9 C28 C27 0.5(15) . . . . ?
C26 C27 C28 N9 0.0(16) . . . . ?
C28 N9 C29 C30 -0.4(13) . . . . ?
N9 C29 C30 C26 -0.2(14) . . . . ?
C27 C26 C30 C29 0.6(13) . . . . ?
S3 C26 C30 C29 -179.2(6) . . . . ?
N2 N1 C2 C3 1.7(10) . . . . ?
Cu1 N1 C2 C3 -177.6(7) . . . . ?
N2 N1 C2 C1 -179.6(8) . . . . ?
Cu1 N1 C2 C1 1.1(13) . . . . ?
N1 C2 C3 C4 -1.2(11) . . . . ?
C1 C2 C3 C4 -179.7(10) . . . . ?
N1 C2 C3 S1 167.1(7) . . . . ?
C1 C2 C3 S1 -11.4(17) . . . . ?
C6 S1 C3 C2 101.8(11) . . . . ?
C6 S1 C3 C4 -92.5(11) . . . . ?
N1 N2 C4 C3 0.8(10) . . . . ?
Cu2 N2 C4 C3 -179.3(7) . . . . ?
N1 N2 C4 C5 178.6(9) . . . . ?
Cu2 N2 C4 C5 -1.5(14) . . . . ?
C2 C3 C4 N2 0.2(11) . . . . ?
S1 C3 C4 N2 -167.9(8) . . . . ?
C2 C3 C4 C5 -177.4(11) . . . . ?
S1 C3 C4 C5 14.6(16) . . . . ?
C3 S1 C6 C10 -175.1(12) . . . . ?
C3 S1 C6 C7 5.8(17) . . . . ?
C7 C6 C10 C9 2(3) . . . . ?
S1 C6 C10 C9 -177.4(13) . . . . ?
C8 N3 C9 C10 0(3) . . . . ?
C6 C10 C9 N3 0(3) . . . . ?
C9 N3 C8 C7 -3(3) . . . . ?
N3 C8 C7 C6 4(3) . . . . ?
C10 C6 C7 C8 -4(3) . . . . ?
S1 C6 C7 C8 175.1(14) . . . . ?
N5 N4 C12 C13 -0.8(10) . . . . ?
Cu2 N4 C12 C13 178.1(7) . . . . ?
N5 N4 C12 C11 177.6(8) . . . . ?
Cu2 N4 C12 C11 -3.5(14) . . . . ?
N4 C12 C13 C14 1.7(11) . . . . ?
C11 C12 C13 C14 -176.5(10) . . . . ?
N4 C12 C13 S2 -179.7(7) . . . . ?
C11 C12 C13 S2 2.2(16) . . . . ?
C16 S2 C13 C14 85.8(10) . . . . ?
C16 S2 C13 C12 -92.6(9) . . . . ?
N4 N5 C14 C13 1.5(10) . . . . ?
Cu3 N5 C14 C13 -179.0(7) . . . . ?
N4 N5 C14 C15 179.7(8) . . . . ?
Cu3 N5 C14 C15 -0.8(13) . . . . ?
C12 C13 C14 N5 -2.0(11) . . . . ?
S2 C13 C14 N5 179.4(7) . . . . ?
C12 C13 C14 C15 -179.9(9) . . . . ?
S2 C13 C14 C15 1.4(16) . . . . ?
C13 S2 C16 C20 -166.3(9) . . . . ?
C13 S2 C16 C17 15.5(11) . . . . ?
C20 C16 C17 C18 -2.6(16) . . . . ?
S2 C16 C17 C18 175.6(9) . . . . ?
C19 N6 C18 C17 2(2) . . . . ?
C16 C17 C18 N6 1(2) . . . . ?
C18 N6 C19 C20 -3(2) . . . . ?
N6 C19 C20 C16 1(2) . . . . ?
C17 C16 C20 C19 1.8(16) . . . . ?
S2 C16 C20 C19 -176.5(9) . . . . ?

_refine_diff_density_max         1.118
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1855943'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;

_vrf_PLAT910_a                   
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         16 Note
RESPONSE: Noted.  Unimportant.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Cu3 N9 S3, C8 H10'
_chemical_formula_sum            'C38 H40 Cu3 N9 S3'
_chemical_formula_weight         909.59

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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.7467(8)
_cell_length_b                   14.2967(11)
_cell_length_c                   14.4607(11)
_cell_angle_alpha                117.989(8)
_cell_angle_beta                 93.212(6)
_cell_angle_gamma                111.492(7)
_cell_volume                     1917.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4331
_cell_measurement_theta_min      3.7710
_cell_measurement_theta_max      27.0780

_exptl_crystal_description       irregular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.854
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.67a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_reflns_number            17904
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.321
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8561
_reflns_number_gt                5764
_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_cell_refinement       'CrysAlisPro 1.171.41.67a (Rigaku OD, 2020)'
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        'CrysAlisPro 1.171.41.67a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0910P)²+3.2560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8561
_refine_ls_number_parameters     474
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2101
_refine_ls_wR_factor_gt          0.1881
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_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 0.96550(7) 0.61477(7) 0.72423(6) 0.0193(2) Uani 1 1 d . . . . .
Cu2 Cu 0.73107(8) 0.35967(7) 0.66096(6) 0.0211(2) Uani 1 1 d . . . . .
Cu3 Cu 0.89157(7) 0.55853(8) 0.91649(7) 0.0219(2) Uani 1 1 d . . . . .
S1 S 0.68948(16) 0.38410(16) 0.28045(13) 0.0214(4) Uani 1 1 d . . . . .
S2 S 0.51387(16) 0.16892(17) 0.91311(16) 0.0258(4) Uani 1 1 d . . . . .
S3 S 1.32574(15) 1.00793(15) 1.12723(14) 0.0215(4) Uani 1 1 d . . . . .
N1 N 0.8636(5) 0.5006(5) 0.5796(4) 0.0174(11) Uani 1 1 d . . . . .
N2 N 0.7733(5) 0.3895(5) 0.5503(4) 0.0163(11) Uani 1 1 d . . . . .
N3 N 0.4573(6) 0.5949(6) 0.3448(5) 0.0278(14) Uani 1 1 d . . . . .
N4 N 0.7033(5) 0.3232(5) 0.7694(4) 0.0186(12) Uani 1 1 d . . . . .
N5 N 0.7726(5) 0.4071(5) 0.8775(4) 0.0162(11) Uani 1 1 d . . . . .
N6 N 0.2303(5) 0.3271(6) 0.9896(5) 0.0276(14) Uani 1 1 d . . . . .
N7 N 1.0341(5) 0.6960(5) 0.9482(4) 0.0179(12) Uani 1 1 d . . . . .
N8 N 1.0763(5) 0.7130(5) 0.8661(4) 0.0190(12) Uani 1 1 d . . . . .
N9 N 1.1210(5) 1.2436(5) 1.2464(5) 0.0251(13) Uani 1 1 d . . . . .
C1 C 0.9344(6) 0.6223(6) 0.4974(6) 0.0234(15) Uani 1 1 d . . . . .
H1A H 1.019714 0.656941 0.544864 0.035 Uiso 1 1 calc R U . . .
H1B H 0.899003 0.679330 0.525758 0.035 Uiso 1 1 calc R U . . .
H1C H 0.939710 0.602360 0.423591 0.035 Uiso 1 1 calc R U . . .
C2 C 0.8508(6) 0.5135(6) 0.4945(5) 0.0168(13) Uani 1 1 d . . . . .
C3 C 0.7490(6) 0.4090(6) 0.4079(5) 0.0190(14) Uani 1 1 d . . . . .
C4 C 0.7051(6) 0.3351(6) 0.4476(5) 0.0198(14) Uani 1 1 d . . . . .
C5 C 0.6029(6) 0.2100(6) 0.3915(6) 0.0239(15) Uani 1 1 d . . . . .
H5A H 0.556305 0.199431 0.442639 0.036 Uiso 1 1 calc R U . . .
H5B H 0.641826 0.155597 0.366131 0.036 Uiso 1 1 calc R U . . .
H5C H 0.543991 0.193445 0.328998 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6016(6) 0.4662(6) 0.3096(5) 0.0191(14) Uani 1 1 d . . . . .
C7 C 0.5925(6) 0.5351(6) 0.4133(6) 0.0226(15) Uani 1 1 d . . . . .
H7 H 0.635773 0.540659 0.474549 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5192(6) 0.5955(6) 0.4260(6) 0.0244(15) Uani 1 1 d . . . . .
H8 H 0.512590 0.640390 0.497127 0.029 Uiso 1 1 calc R U . . .
C9 C 0.4675(6) 0.5278(6) 0.2452(6) 0.0226(15) Uani 1 1 d . . . . .
H9 H 0.424740 0.525296 0.185713 0.027 Uiso 1 1 calc R U . . .
C10 C 0.5343(6) 0.4634(6) 0.2234(5) 0.0214(14) Uani 1 1 d . . . . .
H10 H 0.535796 0.416789 0.150701 0.026 Uiso 1 1 calc R U . . .
C11 C 0.5145(7) 0.1301(7) 0.6617(6) 0.0327(18) Uani 1 1 d . . . . .
H11A H 0.556787 0.088011 0.613315 0.049 Uiso 1 1 calc R U . . .
H11B H 0.474254 0.158887 0.626675 0.049 Uiso 1 1 calc R U . . .
H11C H 0.449443 0.076164 0.676165 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6101(6) 0.2320(6) 0.7661(6) 0.0209(14) Uani 1 1 d . . . . .
C13 C 0.6198(6) 0.2527(6) 0.8709(5) 0.0209(14) Uani 1 1 d . . . . .
C14 C 0.7241(6) 0.3638(6) 0.9384(5) 0.0171(13) Uani 1 1 d . . . . .
C15 C 0.7808(7) 0.4308(6) 1.0597(6) 0.0236(15) Uani 1 1 d . . . . .
H15A H 0.857617 0.503333 1.081998 0.035 Uiso 1 1 calc R U . . .
H15B H 0.803136 0.381465 1.079213 0.035 Uiso 1 1 calc R U . . .
H15C H 0.718758 0.451375 1.096922 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4039(6) 0.2293(6) 0.9381(5) 0.0188(14) Uani 1 1 d . . . . .
C17 C 0.4092(6) 0.3168(6) 0.9191(6) 0.0249(15) Uani 1 1 d . . . . .
H17 H 0.472183 0.346011 0.888378 0.030 Uiso 1 1 calc R U . . .
C18 C 0.3219(7) 0.3606(7) 0.9453(7) 0.0302(17) Uani 1 1 d . . . . .
H18 H 0.326914 0.419984 0.930671 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2253(6) 0.2415(6) 1.0059(5) 0.0238(15) Uani 1 1 d . . . . .
H19 H 0.160271 0.213398 1.035506 0.029 Uiso 1 1 calc R U . . .
C20 C 0.3079(6) 0.1906(6) 0.9827(5) 0.0215(14) Uani 1 1 d . . . . .
H20 H 0.299549 0.130193 0.996898 0.026 Uiso 1 1 calc R U . . .
C21 C 1.0948(6) 0.7965(7) 1.1490(5) 0.0245(15) Uani 1 1 d . . . . .
H21A H 1.022503 0.723843 1.133241 0.037 Uiso 1 1 calc R U . . .
H21B H 1.078408 0.864564 1.193303 0.037 Uiso 1 1 calc R U . . .
H21C H 1.172227 0.805823 1.189074 0.037 Uiso 1 1 calc R U . . .
C22 C 1.1115(6) 0.7891(6) 1.0455(5) 0.0186(14) Uani 1 1 d . . . . .
C23 C 1.2067(6) 0.8686(6) 1.0273(5) 0.0172(13) Uani 1 1 d . . . . .
C24 C 1.1791(6) 0.8180(6) 0.9156(5) 0.0193(14) Uani 1 1 d . . . . .
C25 C 1.2509(6) 0.8599(6) 0.8481(6) 0.0228(15) Uani 1 1 d . . . . .
H25A H 1.211445 0.798882 0.770542 0.034 Uiso 1 1 calc R U . . .
H25B H 1.339726 0.875091 0.867973 0.034 Uiso 1 1 calc R U . . .
H25C H 1.248041 0.932951 0.862004 0.034 Uiso 1 1 calc R U . . .
C26 C 1.2425(6) 1.0956(6) 1.1710(5) 0.0173(13) Uani 1 1 d . . . . .
C27 C 1.1097(6) 1.0494(6) 1.1360(5) 0.0228(15) Uani 1 1 d . . . . .
H27 H 1.057837 0.967104 1.086885 0.027 Uiso 1 1 calc R U . . .
C28 C 1.0576(7) 1.1262(7) 1.1745(6) 0.0253(15) Uani 1 1 d . . . . .
H28 H 0.967859 1.093944 1.148101 0.030 Uiso 1 1 calc R U . . .
C29 C 1.2493(6) 1.2863(6) 1.2792(5) 0.0228(15) Uani 1 1 d . . . . .
H29 H 1.298701 1.368905 1.329065 0.027 Uiso 1 1 calc R U . . .
C30 C 1.3120(6) 1.2159(6) 1.2439(5) 0.0212(14) Uani 1 1 d . . . . .
H30 H 1.402042 1.250098 1.269691 0.025 Uiso 1 1 calc R U . . .
C31 C 0.1479(4) 0.0518(4) 0.6672(3) 0.0380(19) Uani 1 1 d G . . . .
H31 H 0.131982 0.090800 0.735509 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1504(5) -0.0562(4) 0.6299(4) 0.039(2) Uani 1 1 d G . . . .
H32 H 0.136136 -0.091163 0.672742 0.047 Uiso 1 1 calc R U . . .
C33 C 0.1737(5) -0.1132(3) 0.5299(4) 0.0362(19) Uani 1 1 d G . . . .
H33 H 0.175340 -0.187118 0.504372 0.043 Uiso 1 1 calc R U . . .
C34 C 0.1945(4) -0.0622(4) 0.4671(3) 0.0358(19) Uani 1 1 d G . . . .
H34 H 0.210389 -0.101111 0.398767 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1920(4) 0.0459(4) 0.5044(4) 0.0357(19) Uani 1 1 d DG . . . .
C36 C 0.1687(4) 0.1029(3) 0.6044(4) 0.0312(17) Uani 1 1 d DG . . . .
C37 C 0.1644(6) 0.2211(6) 0.6481(7) 0.043(2) Uani 1 1 d D . . . .
H37A H 0.245139 0.279398 0.652587 0.065 Uiso 1 1 calc R U . . .
H37B H 0.151079 0.248578 0.720794 0.065 Uiso 1 1 calc R U . . .
H37C H 0.094335 0.211448 0.598967 0.065 Uiso 1 1 calc R U . . .
C38 C 0.2146(7) 0.1005(8) 0.4353(7) 0.055(3) Uani 1 1 d D . . . .
H38A H 0.247845 0.058633 0.376775 0.082 Uiso 1 1 calc R U . . .
H38B H 0.276418 0.184024 0.480825 0.082 Uiso 1 1 calc R U . . .
H38C H 0.134153 0.094098 0.403650 0.082 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 N8 1.879(5) . ?
Cu1 N1 1.886(5) . ?
Cu1 N9 2.461(6) 2_777 ?
Cu2 N4 1.880(5) . ?
Cu2 N2 1.888(5) . ?
Cu3 N5 1.873(6) . ?
Cu3 N7 1.880(6) . ?
S1 C3 1.752(6) . ?
S1 C6 1.760(7) . ?
S2 C13 1.742(7) . ?
S2 C16 1.767(6) . ?
S3 C23 1.744(7) . ?
S3 C26 1.775(6) . ?
N1 C2 1.334(8) . ?
N1 N2 1.383(7) . ?
N2 C4 1.333(8) . ?
N3 C8 1.341(9) . ?
N3 C9 1.348(9) . ?
N4 C12 1.338(8) . ?
N4 N5 1.389(7) . ?
N5 C14 1.338(8) . ?
N6 C19 1.333(9) . ?
N6 C18 1.336(9) . ?
N7 C22 1.339(8) . ?
N7 N8 1.400(7) . ?
N8 C24 1.338(8) . ?
N9 C28 1.347(9) . ?
N9 C29 1.358(9) . ?
C1 C2 1.483(9) . ?
C2 C3 1.413(9) . ?
C3 C4 1.384(9) . ?
C4 C5 1.501(9) . ?
C6 C7 1.392(9) . ?
C6 C10 1.413(9) . ?
C7 C8 1.392(9) . ?
C9 C10 1.360(9) . ?
C11 C12 1.487(10) . ?
C12 C13 1.391(9) . ?
C13 C14 1.400(10) . ?
C14 C15 1.505(9) . ?
C16 C17 1.383(9) . ?
C16 C20 1.398(9) . ?
C17 C18 1.371(9) . ?
C19 C20 1.381(9) . ?
C21 C22 1.480(9) . ?
C22 C23 1.412(9) . ?
C23 C24 1.382(9) . ?
C24 C25 1.515(9) . ?
C26 C30 1.382(9) . ?
C26 C27 1.403(9) . ?
C27 C28 1.359(10) . ?
C29 C30 1.386(9) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 C38 1.511(7) . ?
C36 C37 1.524(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Cu1 N1 171.8(2) . . ?
N8 Cu1 N9 92.4(2) . 2_777 ?
N1 Cu1 N9 95.8(2) . 2_777 ?
N4 Cu2 N2 173.3(2) . . ?
N5 Cu3 N7 168.1(2) . . ?
C3 S1 C6 102.9(3) . . ?
C13 S2 C16 102.1(3) . . ?
C23 S3 C26 103.1(3) . . ?
C2 N1 N2 108.5(5) . . ?
C2 N1 Cu1 129.0(5) . . ?
N2 N1 Cu1 122.0(4) . . ?
C4 N2 N1 108.2(5) . . ?
C4 N2 Cu2 129.3(4) . . ?
N1 N2 Cu2 118.9(4) . . ?
C8 N3 C9 115.3(6) . . ?
C12 N4 N5 108.1(5) . . ?
C12 N4 Cu2 130.7(5) . . ?
N5 N4 Cu2 120.3(4) . . ?
C14 N5 N4 108.0(5) . . ?
C14 N5 Cu3 131.3(5) . . ?
N4 N5 Cu3 120.0(4) . . ?
C19 N6 C18 114.7(6) . . ?
C22 N7 N8 109.2(5) . . ?
C22 N7 Cu3 128.7(5) . . ?
N8 N7 Cu3 122.1(4) . . ?
C24 N8 N7 107.0(5) . . ?
C24 N8 Cu1 132.6(5) . . ?
N7 N8 Cu1 118.1(4) . . ?
C28 N9 C29 114.8(6) . . ?
C28 N9 Cu1 124.5(4) . 2_777 ?
C29 N9 Cu1 117.9(5) . 2_777 ?
N1 C2 C3 108.5(6) . . ?
N1 C2 C1 122.7(6) . . ?
C3 C2 C1 128.9(6) . . ?
C4 C3 C2 105.2(6) . . ?
C4 C3 S1 128.5(5) . . ?
C2 C3 S1 126.3(5) . . ?
N2 C4 C3 109.6(6) . . ?
N2 C4 C5 120.4(6) . . ?
C3 C4 C5 129.9(6) . . ?
C7 C6 C10 116.5(6) . . ?
C7 C6 S1 124.4(5) . . ?
C10 C6 S1 119.1(5) . . ?
C8 C7 C6 119.1(6) . . ?
N3 C8 C7 124.6(6) . . ?
N3 C9 C10 124.9(6) . . ?
C9 C10 C6 119.6(6) . . ?
N4 C12 C13 109.4(6) . . ?
N4 C12 C11 121.1(6) . . ?
C13 C12 C11 129.4(7) . . ?
C12 C13 C14 105.3(6) . . ?
C12 C13 S2 127.8(6) . . ?
C14 C13 S2 126.5(5) . . ?
N5 C14 C13 109.2(6) . . ?
N5 C14 C15 121.7(6) . . ?
C13 C14 C15 129.1(6) . . ?
C17 C16 C20 117.1(6) . . ?
C17 C16 S2 123.5(5) . . ?
C20 C16 S2 119.3(5) . . ?
C18 C17 C16 118.7(6) . . ?
N6 C18 C17 125.7(7) . . ?
N6 C19 C20 124.8(6) . . ?
C19 C20 C16 118.9(6) . . ?
N7 C22 C23 107.7(6) . . ?
N7 C22 C21 122.5(6) . . ?
C23 C22 C21 129.8(6) . . ?
C24 C23 C22 106.1(6) . . ?
C24 C23 S3 127.5(5) . . ?
C22 C23 S3 126.2(5) . . ?
N8 C24 C23 110.0(6) . . ?
N8 C24 C25 119.9(6) . . ?
C23 C24 C25 130.0(6) . . ?
C30 C26 C27 118.0(6) . . ?
C30 C26 S3 118.3(5) . . ?
C27 C26 S3 123.6(5) . . ?
C28 C27 C26 117.9(7) . . ?
N9 C28 C27 126.2(7) . . ?
N9 C29 C30 123.5(7) . . ?
C26 C30 C29 119.4(6) . . ?
C32 C31 C36 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C38 119.5(5) . . ?
C36 C35 C38 120.5(5) . . ?
C35 C36 C31 120.0 . . ?
C35 C36 C37 121.7(5) . . ?
C31 C36 C37 118.3(5) . . ?

_refine_diff_density_max         1.724
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.189


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1855941'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;

_vrf_PLAT910_a                   
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         16 Note
RESPONSE: Noted.  Unimportant.
;

_vrf_FORMU01_a                   
;
PROBLEM:    There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C32 H36 Cu3 N9 O1 S3
            Atom count from the _atom_site data:  C30 H30 Cu3 N9 S3
RESPONSE:   One ethanol molecule per formula unit squeezed.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu3 (C10 H10 N3 S)3, (C2 H6 O)'
_chemical_formula_sum            'C32 H36 Cu3 N9 O S3'
_chemical_formula_weight         849.50

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.0630(3)
_cell_length_b                   12.0715(3)
_cell_length_c                   14.8898(4)
_cell_angle_alpha                102.747(2)
_cell_angle_beta                 97.489(2)
_cell_angle_gamma                93.497(2)
_cell_volume                     1741.57(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8131
_cell_measurement_theta_min      3.7470
_cell_measurement_theta_max      27.4760

_exptl_crystal_description       irregular
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    2.037
_shelx_estimated_absorpt_T_min   0.429
_shelx_estimated_absorpt_T_max   0.580
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.67a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_reflns_number            14430
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.449
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7725
_reflns_number_gt                6619
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.67a (Rigaku OD, 2020)'
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        'CrysAlisPro 1.171.41.67a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    OLEX
_computing_publication_material  OLEX
_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)+(0.0296P)²+0.5649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7725
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.66547(2) 0.10392(2) 0.60509(2) 0.01564(7) Uani 1 1 d . . . . .
Cu2 Cu 0.39363(3) 0.22140(2) 0.65515(2) 0.01797(7) Uani 1 1 d . . . . .
Cu3 Cu 0.59399(2) 0.13583(2) 0.81582(2) 0.01615(7) Uani 1 1 d . . . . .
S1 S 0.41046(5) 0.20067(4) 0.26995(4) 0.01607(11) Uani 1 1 d . . . . .
S2 S 0.15071(5) 0.30297(4) 0.98686(4) 0.01585(11) Uani 1 1 d . . . . .
S3 S 1.12434(5) -0.01061(4) 0.82244(4) 0.01602(11) Uani 1 1 d . . . . .
N1 N 0.54604(17) 0.13801(14) 0.51102(12) 0.0149(4) Uani 1 1 d . . . . .
N2 N 0.42403(17) 0.17854(14) 0.52963(12) 0.0154(4) Uani 1 1 d . . . . .
N3 N 0.5495(2) 0.58038(16) 0.31671(13) 0.0302(5) Uani 1 1 d . . . . .
N4 N 0.34310(17) 0.21835(14) 0.77259(12) 0.0144(3) Uani 1 1 d . . . . .
N5 N 0.42054(16) 0.17262(13) 0.83636(12) 0.0137(3) Uani 1 1 d . . . . .
N6 N 0.29132(18) 0.68428(15) 1.07909(13) 0.0218(4) Uani 1 1 d . . . . .
N7 N 0.75740(16) 0.08211(13) 0.78559(11) 0.0138(3) Uani 1 1 d . . . . .
N8 N 0.79211(17) 0.07587(14) 0.69795(11) 0.0143(3) Uani 1 1 d . . . . .
N9 N 1.0588(2) -0.39810(17) 0.77412(19) 0.0435(6) Uani 1 1 d . . . . .
C1 C 0.6779(2) 0.09712(19) 0.38068(15) 0.0224(5) Uani 1 1 d . . . . .
H1A H 0.727714 0.053577 0.419942 0.034 Uiso 1 1 calc R U . . .
H1B H 0.735986 0.163537 0.376702 0.034 Uiso 1 1 calc R U . . .
H1C H 0.649666 0.048608 0.318161 0.034 Uiso 1 1 calc R U . . .
C2 C 0.5571(2) 0.13606(16) 0.42204(14) 0.0145(4) Uani 1 1 d . . . . .
C3 C 0.4418(2) 0.17524(16) 0.38175(14) 0.0145(4) Uani 1 1 d . . . . .
C4 C 0.3610(2) 0.20040(16) 0.45203(14) 0.0148(4) Uani 1 1 d . . . . .
C5 C 0.2252(2) 0.24410(19) 0.44736(15) 0.0206(5) Uani 1 1 d . . . . .
H5A H 0.195633 0.254806 0.508595 0.031 Uiso 1 1 calc R U . . .
H5B H 0.160945 0.188978 0.401425 0.031 Uiso 1 1 calc R U . . .
H5C H 0.230022 0.317189 0.428984 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4658(2) 0.34771(17) 0.29070(14) 0.0170(4) Uani 1 1 d . . . . .
C7 C 0.5387(3) 0.4087(2) 0.37383(18) 0.0384(7) Uani 1 1 d . . . . .
H7 H 0.562225 0.372783 0.423625 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5767(3) 0.5231(2) 0.38309(19) 0.0481(8) Uani 1 1 d . . . . .
H8 H 0.625890 0.564035 0.440957 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4803(2) 0.52021(18) 0.23695(15) 0.0222(5) Uani 1 1 d . . . . .
H9 H 0.459525 0.558211 0.188102 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4363(2) 0.40537(18) 0.22054(15) 0.0196(4) Uani 1 1 d . . . . .
H10 H 0.386752 0.366711 0.162121 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1386(2) 0.32147(18) 0.76195(15) 0.0203(5) Uani 1 1 d . . . . .
H11A H 0.164057 0.325243 0.701306 0.030 Uiso 1 1 calc R U . . .
H11B H 0.133031 0.398840 0.798387 0.030 Uiso 1 1 calc R U . . .
H11C H 0.050822 0.277402 0.752747 0.030 Uiso 1 1 calc R U . . .
C12 C 0.24171(19) 0.26505(16) 0.81279(14) 0.0135(4) Uani 1 1 d . . . . .
C13 C 0.25407(19) 0.25153(16) 0.90436(14) 0.0134(4) Uani 1 1 d . . . . .
C14 C 0.36818(19) 0.19207(16) 0.91600(14) 0.0131(4) Uani 1 1 d . . . . .
C15 C 0.4250(2) 0.14701(17) 0.99659(15) 0.0184(4) Uani 1 1 d . . . . .
H15A H 0.523494 0.156142 1.003828 0.028 Uiso 1 1 calc R U . . .
H15B H 0.394041 0.065957 0.985789 0.028 Uiso 1 1 calc R U . . .
H15C H 0.394797 0.189223 1.053291 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2070(2) 0.45008(16) 1.02006(14) 0.0144(4) Uani 1 1 d . . . . .
C17 C 0.1419(2) 0.52270(17) 1.08342(15) 0.0173(4) Uani 1 1 d . . . . .
H17 H 0.067586 0.493980 1.107619 0.021 Uiso 1 1 calc R U . . .
C18 C 0.1877(2) 0.63727(17) 1.11016(15) 0.0201(5) Uani 1 1 d . . . . .
H18 H 0.142806 0.685703 1.153384 0.024 Uiso 1 1 calc R U . . .
C19 C 0.3507(2) 0.61346(17) 1.01756(16) 0.0215(5) Uani 1 1 d . . . . .
H19 H 0.423733 0.644764 0.993712 0.026 Uiso 1 1 calc R U . . .
C20 C 0.3133(2) 0.49812(17) 0.98631(15) 0.0188(4) Uani 1 1 d . . . . .
H20 H 0.359532 0.452256 0.942345 0.023 Uiso 1 1 calc R U . . .
C21 C 0.8550(2) 0.05501(19) 0.93894(15) 0.0206(5) Uani 1 1 d . . . . .
H21A H 0.772868 0.087323 0.957151 0.031 Uiso 1 1 calc R U . . .
H21B H 0.933807 0.100707 0.978410 0.031 Uiso 1 1 calc R U . . .
H21C H 0.854103 -0.023634 0.946508 0.031 Uiso 1 1 calc R U . . .
C22 C 0.8616(2) 0.05595(16) 0.83987(14) 0.0142(4) Uani 1 1 d . . . . .
C23 C 0.96559(19) 0.03089(16) 0.78729(14) 0.0135(4) Uani 1 1 d . . . . .
C24 C 0.9182(2) 0.04512(16) 0.69914(14) 0.0146(4) Uani 1 1 d . . . . .
C25 C 0.9875(2) 0.0325(2) 0.61510(15) 0.0240(5) Uani 1 1 d . . . . .
H25A H 0.924048 0.041806 0.562043 0.036 Uiso 1 1 calc R U . . .
H25B H 1.020014 -0.043365 0.600834 0.036 Uiso 1 1 calc R U . . .
H25C H 1.063818 0.090867 0.627287 0.036 Uiso 1 1 calc R U . . .
C26 C 1.0940(2) -0.15985(16) 0.80373(14) 0.0142(4) Uani 1 1 d . . . . .
C27 C 0.9664(2) -0.21772(18) 0.78607(15) 0.0195(4) Uani 1 1 d . . . . .
H27 H 0.888339 -0.177398 0.783723 0.023 Uiso 1 1 calc R U . . .
C28 C 0.9553(2) -0.3347(2) 0.77203(19) 0.0323(6) Uani 1 1 d . . . . .
H28 H 0.867295 -0.373017 0.759949 0.039 Uiso 1 1 calc R U . . .
C29 C 1.1812(3) -0.3409(2) 0.7928(2) 0.0360(6) Uani 1 1 d . . . . .
H29 H 1.257103 -0.383710 0.795769 0.043 Uiso 1 1 calc R U . . .
C30 C 1.2044(2) -0.22418(19) 0.80810(16) 0.0215(5) Uani 1 1 d . . . . .
H30 H 1.293628 -0.188176 0.821320 0.026 Uiso 1 1 calc R U . . .


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 N1 1.8578(18) . ?
Cu1 N8 1.8575(17) . ?
Cu2 N4 1.8909(17) . ?
Cu2 N2 1.8963(17) . ?
Cu2 N3 2.3572(19) 2_666 ?
Cu3 N5 1.8738(16) . ?
Cu3 N7 1.8765(16) . ?
S1 C3 1.751(2) . ?
S1 C6 1.774(2) . ?
S2 C13 1.747(2) . ?
S2 C16 1.771(2) . ?
S3 C23 1.753(2) . ?
S3 C26 1.762(2) . ?
N1 C2 1.339(3) . ?
N1 N2 1.388(2) . ?
N2 C4 1.331(3) . ?
N3 C9 1.329(3) . ?
N3 C8 1.336(3) . ?
N4 C12 1.341(2) . ?
N4 N5 1.380(2) . ?
N5 C14 1.339(2) . ?
N6 C19 1.337(3) . ?
N6 C18 1.339(3) . ?
N7 C22 1.336(3) . ?
N7 N8 1.382(2) . ?
N8 C24 1.343(3) . ?
N9 C28 1.331(3) . ?
N9 C29 1.339(3) . ?
C1 C2 1.489(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.400(3) . ?
C4 C5 1.493(3) . ?
C6 C7 1.381(3) . ?
C6 C10 1.389(3) . ?
C7 C8 1.382(4) . ?
C9 C10 1.387(3) . ?
C11 C12 1.491(3) . ?
C12 C13 1.399(3) . ?
C13 C14 1.403(3) . ?
C14 C15 1.486(3) . ?
C16 C20 1.387(3) . ?
C16 C17 1.398(3) . ?
C17 C18 1.384(3) . ?
C19 C20 1.379(3) . ?
C21 C22 1.488(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.388(3) . ?
C24 C25 1.494(3) . ?
C26 C27 1.388(3) . ?
C26 C30 1.397(3) . ?
C27 C28 1.377(3) . ?
C29 C30 1.377(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N8 176.74(7) . . ?
N4 Cu2 N2 163.01(7) . . ?
N4 Cu2 N3 97.65(7) . 2_666 ?
N2 Cu2 N3 99.21(7) . 2_666 ?
N5 Cu3 N7 172.93(7) . . ?
C3 S1 C6 101.96(9) . . ?
C13 S2 C16 101.92(9) . . ?
C23 S3 C26 102.92(9) . . ?
C2 N1 N2 108.56(16) . . ?
C2 N1 Cu1 131.06(14) . . ?
N2 N1 Cu1 120.30(13) . . ?
C4 N2 N1 108.06(16) . . ?
C4 N2 Cu2 131.52(14) . . ?
N1 N2 Cu2 118.89(13) . . ?
C9 N3 C8 115.7(2) . . ?
C9 N3 Cu2 122.58(16) . 2_666 ?
C8 N3 Cu2 121.52(16) . 2_666 ?
C12 N4 N5 108.23(16) . . ?
C12 N4 Cu2 129.71(15) . . ?
N5 N4 Cu2 121.80(12) . . ?
C14 N5 N4 108.84(15) . . ?
C14 N5 Cu3 129.15(14) . . ?
N4 N5 Cu3 119.30(12) . . ?
C19 N6 C18 115.96(18) . . ?
C22 N7 N8 108.62(16) . . ?
C22 N7 Cu3 129.98(14) . . ?
N8 N7 Cu3 121.06(13) . . ?
C24 N8 N7 107.89(16) . . ?
C24 N8 Cu1 133.14(14) . . ?
N7 N8 Cu1 118.92(12) . . ?
C28 N9 C29 115.8(2) . . ?
N1 C2 C3 108.57(18) . . ?
N1 C2 C1 121.61(19) . . ?
C3 C2 C1 129.82(19) . . ?
C2 C3 C4 105.75(18) . . ?
C2 C3 S1 127.32(16) . . ?
C4 C3 S1 126.69(16) . . ?
N2 C4 C3 109.06(18) . . ?
N2 C4 C5 122.08(18) . . ?
C3 C4 C5 128.85(19) . . ?
C7 C6 C10 117.6(2) . . ?
C7 C6 S1 123.12(18) . . ?
C10 C6 S1 119.29(16) . . ?
C8 C7 C6 118.6(2) . . ?
N3 C8 C7 124.9(2) . . ?
N3 C9 C10 124.1(2) . . ?
C9 C10 C6 119.1(2) . . ?
N4 C12 C13 108.86(18) . . ?
N4 C12 C11 121.76(18) . . ?
C13 C12 C11 129.37(18) . . ?
C12 C13 C14 105.63(17) . . ?
C12 C13 S2 126.43(16) . . ?
C14 C13 S2 127.91(16) . . ?
N5 C14 C13 108.44(18) . . ?
N5 C14 C15 121.58(18) . . ?
C13 C14 C15 129.86(18) . . ?
C20 C16 C17 117.60(18) . . ?
C20 C16 S2 123.42(15) . . ?
C17 C16 S2 118.97(15) . . ?
C18 C17 C16 118.67(19) . . ?
N6 C18 C17 124.25(19) . . ?
N6 C19 C20 124.5(2) . . ?
C16 C20 C19 118.97(19) . . ?
N7 C22 C23 108.63(18) . . ?
N7 C22 C21 121.45(18) . . ?
C23 C22 C21 129.92(19) . . ?
C24 C23 C22 105.85(18) . . ?
C24 C23 S3 125.87(15) . . ?
C22 C23 S3 128.27(16) . . ?
N8 C24 C23 108.99(17) . . ?
N8 C24 C25 121.56(19) . . ?
C23 C24 C25 129.44(19) . . ?
C27 C26 C30 117.68(19) . . ?
C27 C26 S3 123.94(16) . . ?
C30 C26 S3 118.37(16) . . ?
C28 C27 C26 118.7(2) . . ?
N9 C28 C27 124.8(2) . . ?
N9 C29 C30 124.4(2) . . ?
C29 C30 C26 118.6(2) . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1855940'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;

_vrf_PLAT910_a                   
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: Noted.  Unimportant
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu3 (C10 H10 N3)3, (C2 H6 O)'
_chemical_formula_sum            'C32 H36 Cu3 N9 O S3'
_chemical_formula_weight         849.50

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.7852(9)
_cell_length_b                   11.6669(9)
_cell_length_c                   16.0438(14)
_cell_angle_alpha                99.756(7)
_cell_angle_beta                 91.267(7)
_cell_angle_gamma                115.760(8)
_cell_volume                     1781.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2035
_cell_measurement_theta_min      3.5060
_cell_measurement_theta_max      27.4060

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.991
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96008
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.67a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_reflns_number            12469
_diffrn_reflns_av_unetI/netI     0.1612
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.931
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7328
_reflns_number_gt                4243
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       'CrysAlisPro 1.171.41.67a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.67a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0266P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7328
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.30467(8) 0.28497(8) 0.47103(4) 0.0169(2) Uani 1 1 d . . . . .
Cu2 Cu 0.60870(8) 0.44732(8) 0.41139(4) 0.0170(2) Uani 1 1 d . . . . .
Cu3 Cu 0.33836(8) 0.39061(8) 0.29829(4) 0.0175(2) Uani 1 1 d . . . . .
S1 S 0.71081(18) 0.29194(16) 0.71116(9) 0.0194(4) Uani 1 1 d . . . . .
S2 S 0.7752(2) 0.57483(19) 0.09011(10) 0.0277(4) Uani 1 1 d . . . . .
S3 S -0.23922(19) 0.17006(19) 0.31988(10) 0.0299(5) Uani 1 1 d . . . . .
O1 O 0.9012(7) 0.0261(7) -0.1276(3) 0.062(2) Uani 1 1 d . . . . .
H1 H 0.911652 0.090852 -0.090728 0.092 Uiso 1 1 calc R U . . .
N1 N 0.4671(5) 0.3329(5) 0.5457(3) 0.0140(12) Uani 1 1 d . . . . .
N2 N 0.5935(5) 0.3891(5) 0.5126(3) 0.0144(12) Uani 1 1 d . . . . .
N3 N 0.6772(6) -0.1122(5) 0.6122(3) 0.0204(13) Uani 1 1 d . . . . .
N4 N 0.6251(5) 0.4815(5) 0.3023(3) 0.0147(12) Uani 1 1 d . . . . .
N5 N 0.5057(5) 0.4585(5) 0.2533(3) 0.0184(13) Uani 1 1 d . . . . .
N6 N 0.8248(7) 0.2219(7) -0.0438(3) 0.0364(17) Uani 1 1 d . . . . .
N7 N 0.1644(5) 0.3152(5) 0.3351(3) 0.0159(12) Uani 1 1 d . . . . .
N8 N 0.1428(5) 0.2660(5) 0.4084(3) 0.0140(12) Uani 1 1 d . . . . .
N9 N -0.3757(7) -0.1765(7) 0.0960(4) 0.0475(19) Uani 1 1 d . . . . .
C1 C 0.3700(6) 0.2248(7) 0.6638(3) 0.0183(15) Uani 1 1 d . . . . .
H1A H 0.300709 0.257094 0.658318 0.027 Uiso 1 1 calc R U . . .
H1B H 0.404406 0.242553 0.723930 0.027 Uiso 1 1 calc R U . . .
H1C H 0.327666 0.131034 0.641448 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4856(7) 0.2905(6) 0.6156(3) 0.0149(15) Uani 1 1 d . . . . .
C3 C 0.6262(6) 0.3193(6) 0.6278(3) 0.0121(14) Uani 1 1 d . . . . .
C4 C 0.6887(7) 0.3785(6) 0.5619(3) 0.0149(15) Uani 1 1 d . . . . .
C5 C 0.8348(7) 0.4253(6) 0.5418(4) 0.0201(15) Uani 1 1 d . . . . .
H5A H 0.840028 0.364965 0.493109 0.030 Uiso 1 1 calc R U . . .
H5B H 0.893187 0.430111 0.591244 0.030 Uiso 1 1 calc R U . . .
H5C H 0.867270 0.511704 0.527971 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6950(7) 0.1346(6) 0.6713(3) 0.0165(15) Uani 1 1 d . . . . .
C7 C 0.7893(7) 0.0980(7) 0.7040(4) 0.0214(16) Uani 1 1 d . . . . .
H7 H 0.861006 0.156216 0.747285 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7772(8) -0.0256(7) 0.6722(4) 0.0272(18) Uani 1 1 d . . . . .
H8 H 0.843052 -0.049575 0.694188 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5849(7) -0.0764(7) 0.5839(3) 0.0195(16) Uani 1 1 d . . . . .
H9 H 0.511272 -0.137575 0.542608 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5905(7) 0.0438(6) 0.6110(3) 0.0190(15) Uani 1 1 d . . . . .
H10 H 0.522369 0.064413 0.588219 0.023 Uiso 1 1 calc R U . . .
C11 C 0.8764(7) 0.5625(7) 0.2914(4) 0.0275(18) Uani 1 1 d . . . . .
H11A H 0.912275 0.645926 0.331466 0.041 Uiso 1 1 calc R U . . .
H11B H 0.935057 0.570157 0.244835 0.041 Uiso 1 1 calc R U . . .
H11C H 0.876877 0.495715 0.320999 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7318(7) 0.5253(7) 0.2562(3) 0.0195(16) Uani 1 1 d . . . . .
C13 C 0.6817(7) 0.5285(7) 0.1758(4) 0.0213(16) Uani 1 1 d . . . . .
C14 C 0.5409(7) 0.4861(6) 0.1765(3) 0.0181(15) Uani 1 1 d . . . . .
C15 C 0.4343(7) 0.4709(8) 0.1088(4) 0.0300(18) Uani 1 1 d . . . . .
H15A H 0.427623 0.404479 0.060117 0.045 Uiso 1 1 calc R U . . .
H15B H 0.460958 0.553759 0.090607 0.045 Uiso 1 1 calc R U . . .
H15C H 0.344296 0.444466 0.131365 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7838(7) 0.4327(7) 0.0400(4) 0.0237(17) Uani 1 1 d . . . . .
C17 C 0.7437(7) 0.3202(7) 0.0717(4) 0.0285(18) Uani 1 1 d . . . . .
H17 H 0.700930 0.312415 0.122941 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7661(8) 0.2199(8) 0.0287(4) 0.036(2) Uani 1 1 d . . . . .
H18 H 0.737910 0.143969 0.052100 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8594(8) 0.3300(9) -0.0758(4) 0.035(2) Uani 1 1 d . . . . .
H19 H 0.899029 0.333418 -0.128223 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8414(7) 0.4359(8) -0.0379(4) 0.0298(18) Uani 1 1 d . . . . .
H20 H 0.867294 0.509483 -0.063645 0.036 Uiso 1 1 calc R U . . .
C21 C 0.0314(7) 0.3317(7) 0.2131(4) 0.0275(18) Uani 1 1 d . . . . .
H21A H 0.104877 0.419569 0.215511 0.041 Uiso 1 1 calc R U . . .
H21B H -0.059075 0.330993 0.203712 0.041 Uiso 1 1 calc R U . . .
H21C H 0.041558 0.271519 0.166355 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0417(7) 0.2900(6) 0.2962(4) 0.0162(15) Uani 1 1 d . . . . .
C23 C -0.0623(7) 0.2232(6) 0.3437(3) 0.0178(15) Uani 1 1 d . . . . .
C24 C 0.0067(7) 0.2085(6) 0.4145(3) 0.0161(14) Uani 1 1 d . . . . .
C25 C -0.0518(7) 0.1435(7) 0.4857(4) 0.0240(16) Uani 1 1 d . . . . .
H25A H -0.112474 0.051303 0.463348 0.036 Uiso 1 1 calc R U . . .
H25B H -0.105185 0.184103 0.515629 0.036 Uiso 1 1 calc R U . . .
H25C H 0.023687 0.151878 0.525190 0.036 Uiso 1 1 calc R U . . .
C26 C -0.2852(7) 0.0384(7) 0.2316(4) 0.0258(17) Uani 1 1 d . . . . .
C27 C -0.1952(8) -0.0101(7) 0.2000(4) 0.0303(18) Uani 1 1 d . . . . .
H27 H -0.101668 0.027455 0.224269 0.036 Uiso 1 1 calc R U . . .
C28 C -0.2452(9) -0.1150(8) 0.1320(4) 0.037(2) Uani 1 1 d . . . . .
H28 H -0.181570 -0.145173 0.109408 0.045 Uiso 1 1 calc R U . . .
C29 C -0.4597(9) -0.1287(9) 0.1269(5) 0.046(2) Uani 1 1 d . . . . .
H29 H -0.553423 -0.170407 0.102495 0.055 Uiso 1 1 calc R U . . .
C30 C -0.4198(8) -0.0203(8) 0.1934(4) 0.039(2) Uani 1 1 d . . . . .
H30 H -0.483958 0.011790 0.211679 0.046 Uiso 1 1 calc R U . . .
C31 C 0.8057(14) -0.0937(12) -0.1007(6) 0.086(4) Uani 1 1 d . . . . .
H31A H 0.826300 -0.084442 -0.038795 0.103 Uiso 1 1 calc R U . . .
H31B H 0.820851 -0.167429 -0.130340 0.103 Uiso 1 1 calc R U . . .
C32 C 0.6564(13) -0.1228(10) -0.1198(6) 0.079(3) Uani 1 1 d . . . . .
H32A H 0.596460 -0.202863 -0.101001 0.118 Uiso 1 1 calc R U . . .
H32B H 0.640544 -0.050774 -0.089644 0.118 Uiso 1 1 calc R U . . .
H32C H 0.635098 -0.133733 -0.181157 0.118 Uiso 1 1 calc R U . . .


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 N8 1.902(5) . ?
Cu1 N1 1.909(5) . ?
Cu1 N3 2.308(5) 2_656 ?
Cu2 N2 1.847(5) . ?
Cu2 N4 1.855(5) . ?
Cu3 N5 1.848(5) . ?
Cu3 N7 1.853(5) . ?
S1 C3 1.751(6) . ?
S1 C6 1.770(6) . ?
S2 C13 1.744(6) . ?
S2 C16 1.758(7) . ?
S3 C23 1.741(6) . ?
S3 C26 1.784(7) . ?
O1 C31 1.474(13) . ?
N1 C2 1.344(7) . ?
N1 N2 1.394(7) . ?
N2 C4 1.343(7) . ?
N3 C9 1.332(7) . ?
N3 C8 1.337(8) . ?
N4 C12 1.336(8) . ?
N4 N5 1.391(7) . ?
N5 C14 1.347(7) . ?
N6 C18 1.336(9) . ?
N6 C19 1.346(10) . ?
N7 C22 1.338(7) . ?
N7 N8 1.376(6) . ?
N8 C24 1.337(8) . ?
N9 C29 1.321(10) . ?
N9 C28 1.332(9) . ?
C1 C2 1.468(9) . ?
C2 C3 1.405(8) . ?
C3 C4 1.387(8) . ?
C4 C5 1.490(9) . ?
C6 C10 1.377(8) . ?
C6 C7 1.386(8) . ?
C7 C8 1.393(9) . ?
C9 C10 1.371(8) . ?
C11 C12 1.493(9) . ?
C12 C13 1.400(8) . ?
C13 C14 1.379(9) . ?
C14 C15 1.495(8) . ?
C16 C17 1.382(10) . ?
C16 C20 1.406(9) . ?
C17 C18 1.372(9) . ?
C19 C20 1.376(10) . ?
C21 C22 1.511(8) . ?
C22 C23 1.388(9) . ?
C23 C24 1.418(8) . ?
C24 C25 1.479(9) . ?
C26 C30 1.380(9) . ?
C26 C27 1.386(9) . ?
C27 C28 1.388(9) . ?
C29 C30 1.404(10) . ?
C31 C32 1.506(15) . ?

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
N8 Cu1 N1 169.2(2) . . ?
N8 Cu1 N3 96.64(19) . 2_656 ?
N1 Cu1 N3 94.07(18) . 2_656 ?
N2 Cu2 N4 170.9(2) . . ?
N5 Cu3 N7 175.6(2) . . ?
C3 S1 C6 102.7(3) . . ?
C13 S2 C16 103.5(3) . . ?
C23 S3 C26 103.4(3) . . ?
C2 N1 N2 109.1(5) . . ?
C2 N1 Cu1 131.2(5) . . ?
N2 N1 Cu1 116.5(3) . . ?
C4 N2 N1 107.7(5) . . ?
C4 N2 Cu2 129.7(4) . . ?
N1 N2 Cu2 122.3(4) . . ?
C9 N3 C8 116.9(5) . . ?
C9 N3 Cu1 117.6(4) . 2_656 ?
C8 N3 Cu1 122.7(4) . 2_656 ?
C12 N4 N5 108.3(5) . . ?
C12 N4 Cu2 133.7(4) . . ?
N5 N4 Cu2 118.0(4) . . ?
C14 N5 N4 107.9(5) . . ?
C14 N5 Cu3 133.3(4) . . ?
N4 N5 Cu3 118.6(4) . . ?
C18 N6 C19 115.7(6) . . ?
C22 N7 N8 108.6(5) . . ?
C22 N7 Cu3 128.8(4) . . ?
N8 N7 Cu3 122.4(4) . . ?
C24 N8 N7 108.7(5) . . ?
C24 N8 Cu1 135.8(4) . . ?
N7 N8 Cu1 115.3(4) . . ?
C29 N9 C28 115.8(7) . . ?
N1 C2 C3 107.5(6) . . ?
N1 C2 C1 121.7(6) . . ?
C3 C2 C1 130.8(5) . . ?
C4 C3 C2 106.7(5) . . ?
C4 C3 S1 125.6(5) . . ?
C2 C3 S1 127.6(5) . . ?
N2 C4 C3 109.0(6) . . ?
N2 C4 C5 121.2(5) . . ?
C3 C4 C5 129.8(5) . . ?
C10 C6 C7 117.6(6) . . ?
C10 C6 S1 123.4(5) . . ?
C7 C6 S1 119.0(5) . . ?
C6 C7 C8 118.9(6) . . ?
N3 C8 C7 123.1(6) . . ?
N3 C9 C10 123.6(6) . . ?
C9 C10 C6 119.8(6) . . ?
N4 C12 C13 108.5(5) . . ?
N4 C12 C11 121.8(5) . . ?
C13 C12 C11 129.7(6) . . ?
C14 C13 C12 106.4(5) . . ?
C14 C13 S2 125.7(4) . . ?
C12 C13 S2 127.9(5) . . ?
N5 C14 C13 108.9(5) . . ?
N5 C14 C15 120.9(6) . . ?
C13 C14 C15 130.2(6) . . ?
C17 C16 C20 117.3(6) . . ?
C17 C16 S2 125.8(5) . . ?
C20 C16 S2 116.8(6) . . ?
C18 C17 C16 119.6(7) . . ?
N6 C18 C17 124.4(8) . . ?
N6 C19 C20 124.5(7) . . ?
C19 C20 C16 118.4(8) . . ?
N7 C22 C23 109.1(5) . . ?
N7 C22 C21 121.1(6) . . ?
C23 C22 C21 129.7(6) . . ?
C22 C23 C24 105.4(5) . . ?
C22 C23 S3 126.5(5) . . ?
C24 C23 S3 128.2(5) . . ?
N8 C24 C23 108.2(5) . . ?
N8 C24 C25 122.4(5) . . ?
C23 C24 C25 129.5(6) . . ?
C30 C26 C27 118.0(7) . . ?
C30 C26 S3 117.8(6) . . ?
C27 C26 S3 124.2(5) . . ?
C28 C27 C26 118.4(7) . . ?
N9 C28 C27 124.8(8) . . ?
N9 C29 C30 124.4(7) . . ?
C26 C30 C29 118.5(8) . . ?
O1 C31 C32 112.0(8) . . ?

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1855942'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;

_vrf_PLAT910_a                   
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: Noted.  Unimportant.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu3 (C10 H10 N3 S)3, 0.5(C7 H8)'
_chemical_formula_sum            'C33.50 H34 Cu3 N9 S3'
_chemical_formula_weight         849.49

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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   10.0679(3)
_cell_length_b                   12.1410(4)
_cell_length_c                   14.9936(5)
_cell_angle_alpha                103.592(3)
_cell_angle_beta                 98.639(3)
_cell_angle_gamma                92.783(3)
_cell_volume                     1754.48(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8781
_cell_measurement_theta_min      3.7730
_cell_measurement_theta_max      27.4810

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             866
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.020
_shelx_estimated_absorpt_T_min   0.432
_shelx_estimated_absorpt_T_max   0.688
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.4316
_exptl_absorpt_correction_T_max  0.6881
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_reflns_number            14901
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.396
_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7801
_reflns_number_gt                6929
_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       
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_cell_refinement       'CrysAlisPro 1.171.41.67a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.67a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0322P)²+1.0605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7801
_refine_ls_number_parameters     464
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.039
_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
Cu3 Cu 0.59121(2) 0.14094(2) 0.31112(2) 0.01508(7) Uani 1 1 d . . . . .
Cu2 Cu 0.38946(3) 0.22643(2) 0.14899(2) 0.01734(7) Uani 1 1 d . . . . .
Cu1 Cu 0.65826(3) 0.10603(2) 0.10085(2) 0.01540(7) Uani 1 1 d . . . . .
S1 S 0.14664(5) 0.30687(4) 0.47663(3) 0.01507(11) Uani 1 1 d . . . . .
S2 S 0.40553(5) 0.20177(4) -0.23488(3) 0.01600(11) Uani 1 1 d . . . . .
S3 S 1.12311(5) -0.00464(4) 0.31800(4) 0.01703(11) Uani 1 1 d . . . . .
N5 N 0.41631(16) 0.17637(14) 0.32852(11) 0.0126(3) Uani 1 1 d . . . . .
N4 N 0.33890(17) 0.22324(14) 0.26518(11) 0.0131(3) Uani 1 1 d . . . . .
N6 N 0.29760(18) 0.68330(15) 0.58784(13) 0.0195(4) Uani 1 1 d . . . . .
N2 N 0.41823(18) 0.18311(14) 0.02371(12) 0.0156(4) Uani 1 1 d . . . . .
N1 N 0.53912(18) 0.14008(14) 0.00629(12) 0.0159(4) Uani 1 1 d . . . . .
N3 N 0.5471(2) 0.57972(17) -0.18025(13) 0.0321(5) Uani 1 1 d . . . . .
N8 N 0.78525(17) 0.07683(14) 0.19382(11) 0.0144(3) Uani 1 1 d . . . . .
N7 N 0.75262(17) 0.08383(14) 0.28090(11) 0.0131(3) Uani 1 1 d . . . . .
N9 N 1.0750(2) -0.37928(17) 0.31940(16) 0.0330(5) Uani 1 1 d . . . . .
C15 C 0.4195(2) 0.14888(18) 0.48706(14) 0.0183(4) Uani 1 1 d . . . . .
H15A H 0.518217 0.159418 0.497242 0.028 Uiso 1 1 calc R U . . .
H15B H 0.390418 0.067576 0.473146 0.028 Uiso 1 1 calc R U . . .
H15C H 0.386665 0.188770 0.543219 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3633(2) 0.19601(16) 0.40701(13) 0.0121(4) Uani 1 1 d . . . . .
C13 C 0.2507(2) 0.25684(16) 0.39524(13) 0.0126(4) Uani 1 1 d . . . . .
C12 C 0.2383(2) 0.27093(16) 0.30478(14) 0.0136(4) Uani 1 1 d . . . . .
C11 C 0.1351(2) 0.32843(18) 0.25376(15) 0.0198(4) Uani 1 1 d . . . . .
H11A H 0.161539 0.333288 0.194404 0.030 Uiso 1 1 calc R U . . .
H11B H 0.128925 0.405191 0.291440 0.030 Uiso 1 1 calc R U . . .
H11C H 0.047298 0.284521 0.241978 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2062(2) 0.45221(16) 0.51696(13) 0.0134(4) Uani 1 1 d . . . . .
C17 C 0.3157(2) 0.49987(17) 0.48824(14) 0.0159(4) Uani 1 1 d . . . . .
H17 H 0.361417 0.454832 0.443701 0.019 Uiso 1 1 calc R U . . .
C18 C 0.3568(2) 0.61369(18) 0.52549(15) 0.0195(4) Uani 1 1 d . . . . .
H18 H 0.432225 0.644672 0.505465 0.023 Uiso 1 1 calc R U . . .
C19 C 0.1910(2) 0.63678(18) 0.61318(15) 0.0195(4) Uani 1 1 d . . . . .
H19 H 0.145900 0.684682 0.656442 0.023 Uiso 1 1 calc R U . . .
C20 C 0.1415(2) 0.52378(18) 0.58098(14) 0.0165(4) Uani 1 1 d . . . . .
H20 H 0.065321 0.495511 0.601927 0.020 Uiso 1 1 calc R U . . .
C5 C 0.2203(2) 0.2513(2) -0.06005(15) 0.0221(5) Uani 1 1 d . . . . .
H5A H 0.189905 0.261404 0.000252 0.033 Uiso 1 1 calc R U . . .
H5B H 0.155119 0.198292 -0.107958 0.033 Uiso 1 1 calc R U . . .
H5C H 0.227393 0.324862 -0.076061 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3549(2) 0.20454(17) -0.05453(14) 0.0149(4) Uani 1 1 d . . . . .
C3 C 0.4352(2) 0.17680(17) -0.12363(13) 0.0141(4) Uani 1 1 d . . . . .
C2 C 0.5499(2) 0.13618(17) -0.08259(14) 0.0152(4) Uani 1 1 d . . . . .
C1 C 0.6686(2) 0.0930(2) -0.12351(15) 0.0225(5) Uani 1 1 d . . . . .
H1A H 0.732511 0.070969 -0.076077 0.034 Uiso 1 1 calc R U . . .
H1B H 0.712546 0.152823 -0.145683 0.034 Uiso 1 1 calc R U . . .
H1C H 0.638918 0.026739 -0.175771 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4617(2) 0.34772(18) -0.21144(14) 0.0173(4) Uani 1 1 d . . . . .
C7 C 0.4381(2) 0.40544(19) -0.28135(14) 0.0204(5) Uani 1 1 d . . . . .
H7 H 0.391803 0.366843 -0.341436 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4822(2) 0.51911(19) -0.26291(15) 0.0234(5) Uani 1 1 d . . . . .
H8 H 0.465467 0.556559 -0.311921 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5686(4) 0.5229(2) -0.11413(18) 0.0525(9) Uani 1 1 d . . . . .
H9 H 0.614097 0.563820 -0.054464 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5298(3) 0.4093(2) -0.12583(17) 0.0408(7) Uani 1 1 d . . . . .
H10 H 0.549580 0.373870 -0.075822 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9776(2) 0.0319(2) 0.11055(15) 0.0259(5) Uani 1 1 d . . . . .
H25A H 0.910119 0.033160 0.056472 0.039 Uiso 1 1 calc R U . . .
H25B H 1.018057 -0.040836 0.099512 0.039 Uiso 1 1 calc R U . . .
H25C H 1.047974 0.094252 0.120381 0.039 Uiso 1 1 calc R U . . .
C24 C 0.9116(2) 0.04597(17) 0.19464(14) 0.0153(4) Uani 1 1 d . . . . .
C23 C 0.9618(2) 0.03267(16) 0.28261(14) 0.0138(4) Uani 1 1 d . . . . .
C22 C 0.8584(2) 0.05828(16) 0.33485(13) 0.0133(4) Uani 1 1 d . . . . .
C21 C 0.8557(2) 0.0597(2) 0.43428(14) 0.0213(5) Uani 1 1 d . . . . .
H21A H 0.779799 0.100617 0.454821 0.032 Uiso 1 1 calc R U . . .
H21B H 0.940255 0.098066 0.472578 0.032 Uiso 1 1 calc R U . . .
H21C H 0.845194 -0.018521 0.440804 0.032 Uiso 1 1 calc R U . . .
C26 C 1.0978(2) -0.15053(17) 0.31297(13) 0.0151(4) Uani 1 1 d . . . . .
C27 C 1.2119(2) -0.20955(19) 0.32489(15) 0.0218(5) Uani 1 1 d . . . . .
H27 H 1.299673 -0.173163 0.331081 0.026 Uiso 1 1 calc R U . . .
C28 C 1.1943(3) -0.3218(2) 0.32745(18) 0.0297(5) Uani 1 1 d . . . . .
H28 H 1.272735 -0.361265 0.335522 0.036 Uiso 1 1 calc R U . . .
C29 C 0.9667(3) -0.3214(2) 0.30555(18) 0.0282(5) Uani 1 1 d . . . . .
H29 H 0.880098 -0.360531 0.297837 0.034 Uiso 1 1 calc R U . . .
C30 C 0.9727(2) -0.20882(18) 0.30178(15) 0.0184(4) Uani 1 1 d . . . . .
H30 H 0.892529 -0.172163 0.291692 0.022 Uiso 1 1 calc R U . . .
C31 C 0.0478(6) 0.5539(5) 0.9826(4) 0.061(2) Uani 0.5 1 d DG U P A -1
C32 C -0.0358(6) 0.4780(5) 0.9095(3) 0.059(3) Uani 0.5 1 d G U P A -1
H32 H -0.034257 0.482325 0.847210 0.071 Uiso 0.5 1 calc R U P A -1
C33 C -0.1218(6) 0.3958(4) 0.9275(3) 0.078(3) Uani 0.5 1 d G U P A -1
H33 H -0.179037 0.343958 0.877589 0.093 Uiso 0.5 1 calc R U P A -1
C34 C -0.1242(6) 0.3895(4) 1.0187(4) 0.066(3) Uani 0.5 1 d G U P A -1
H34 H -0.182947 0.333329 1.031004 0.080 Uiso 0.5 1 calc R U P A -1
C35 C -0.0405(6) 0.4654(5) 1.0918(3) 0.0522(18) Uani 0.5 1 d G U P A -1
H35 H -0.042078 0.461067 1.154042 0.063 Uiso 0.5 1 calc R U P A -1
C36 C 0.0455(6) 0.5476(4) 1.0737(4) 0.063(3) Uani 0.5 1 d G U P A -1
H36 H 0.102703 0.599436 1.123665 0.076 Uiso 0.5 1 calc R U P A -1
C37 C 0.1386(12) 0.6391(10) 0.9557(7) 0.085(4) Uani 0.5 1 d D U P A -1
H37A H 0.085062 0.697785 0.937112 0.128 Uiso 0.5 1 calc R U P A -1
H37B H 0.180907 0.600304 0.903632 0.128 Uiso 0.5 1 calc R U P A -1
H37C H 0.208605 0.674647 1.008993 0.128 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 N7 1.8734(16) . ?
Cu3 N5 1.8742(16) . ?
Cu3 N6 2.4168(18) 2_666 ?
Cu2 N4 1.8952(17) . ?
Cu2 N2 1.8982(17) . ?
Cu2 N3 2.326(2) 2_665 ?
Cu1 N1 1.8527(17) . ?
Cu1 N8 1.8559(17) . ?
S1 C13 1.7475(19) . ?
S1 C16 1.768(2) . ?
S2 C3 1.749(2) . ?
S2 C6 1.770(2) . ?
S3 C23 1.747(2) . ?
S3 C26 1.760(2) . ?
N5 C14 1.340(2) . ?
N5 N4 1.381(2) . ?
N4 C12 1.338(2) . ?
N6 C19 1.334(3) . ?
N6 C18 1.337(3) . ?
N2 C4 1.336(3) . ?
N2 N1 1.384(2) . ?
N1 C2 1.343(3) . ?
N3 C9 1.333(3) . ?
N3 C8 1.336(3) . ?
N8 C24 1.343(3) . ?
N8 N7 1.378(2) . ?
N7 C22 1.333(3) . ?
N9 C28 1.334(3) . ?
N9 C29 1.342(3) . ?
C15 C14 1.496(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 C13 1.394(3) . ?
C13 C12 1.395(3) . ?
C12 C11 1.494(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 C17 1.390(3) . ?
C16 C20 1.397(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C5 C4 1.493(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 C3 1.398(3) . ?
C3 C2 1.393(3) . ?
C2 C1 1.486(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 C10 1.383(3) . ?
C6 C7 1.390(3) . ?
C7 C8 1.379(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C25 C24 1.490(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 C23 1.389(3) . ?
C23 C22 1.399(3) . ?
C22 C21 1.491(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 C30 1.382(3) . ?
C26 C27 1.394(3) . ?
C27 C28 1.377(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 C37 1.511(8) . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N7 Cu3 N5 170.84(7) . . ?
N7 Cu3 N6 93.76(7) . 2_666 ?
N5 Cu3 N6 95.40(6) . 2_666 ?
N4 Cu2 N2 162.62(7) . . ?
N4 Cu2 N3 98.23(7) . 2_665 ?
N2 Cu2 N3 99.04(7) . 2_665 ?
N1 Cu1 N8 176.75(8) . . ?
C13 S1 C16 102.08(9) . . ?
C3 S2 C6 101.67(10) . . ?
C23 S3 C26 103.82(10) . . ?
C14 N5 N4 108.42(15) . . ?
C14 N5 Cu3 128.97(14) . . ?
N4 N5 Cu3 119.50(13) . . ?
C12 N4 N5 108.29(16) . . ?
C12 N4 Cu2 129.67(14) . . ?
N5 N4 Cu2 121.75(12) . . ?
C19 N6 C18 115.87(18) . . ?
C19 N6 Cu3 117.70(13) . 2_666 ?
C18 N6 Cu3 123.36(15) . 2_666 ?
C4 N2 N1 108.14(16) . . ?
C4 N2 Cu2 132.18(14) . . ?
N1 N2 Cu2 118.37(12) . . ?
C2 N1 N2 108.56(16) . . ?
C2 N1 Cu1 130.96(15) . . ?
N2 N1 Cu1 120.39(13) . . ?
C9 N3 C8 115.6(2) . . ?
C9 N3 Cu2 121.19(16) . 2_665 ?
C8 N3 Cu2 123.17(16) . 2_665 ?
C24 N8 N7 108.24(16) . . ?
C24 N8 Cu1 132.29(14) . . ?
N7 N8 Cu1 119.46(13) . . ?
C22 N7 N8 108.43(16) . . ?
C22 N7 Cu3 130.26(14) . . ?
N8 N7 Cu3 120.78(13) . . ?
C28 N9 C29 115.8(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C14 C13 108.65(17) . . ?
N5 C14 C15 121.25(17) . . ?
C13 C14 C15 129.97(18) . . ?
C14 C13 C12 105.82(17) . . ?
C14 C13 S1 127.57(16) . . ?
C12 C13 S1 126.61(15) . . ?
N4 C12 C13 108.81(17) . . ?
N4 C12 C11 121.62(18) . . ?
C13 C12 C11 129.56(18) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C16 C20 117.61(18) . . ?
C17 C16 S1 123.18(15) . . ?
C20 C16 S1 119.21(16) . . ?
C18 C17 C16 118.92(18) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N6 C18 C17 124.4(2) . . ?
N6 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
N6 C19 C20 124.70(19) . . ?
N6 C19 H19 117.7 . . ?
C20 C19 H19 117.7 . . ?
C19 C20 C16 118.5(2) . . ?
C19 C20 H20 120.8 . . ?
C16 C20 H20 120.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C4 C3 108.91(18) . . ?
N2 C4 C5 122.04(18) . . ?
C3 C4 C5 129.05(19) . . ?
C2 C3 C4 105.92(17) . . ?
C2 C3 S2 126.96(16) . . ?
C4 C3 S2 126.82(16) . . ?
N1 C2 C3 108.46(18) . . ?
N1 C2 C1 121.94(18) . . ?
C3 C2 C1 129.60(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C6 C7 117.0(2) . . ?
C10 C6 S2 123.29(17) . . ?
C7 C6 S2 119.73(16) . . ?
C8 C7 C6 119.58(19) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N3 C8 C7 123.9(2) . . ?
N3 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
N3 C9 C10 124.9(2) . . ?
N3 C9 H9 117.6 . . ?
C10 C9 H9 117.6 . . ?
C9 C10 C6 119.0(2) . . ?
C9 C10 H10 120.5 . . ?
C6 C10 H10 120.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N8 C24 C23 108.83(18) . . ?
N8 C24 C25 121.47(19) . . ?
C23 C24 C25 129.70(19) . . ?
C24 C23 C22 105.59(17) . . ?
C24 C23 S3 125.70(16) . . ?
C22 C23 S3 128.69(16) . . ?
N7 C22 C23 108.91(17) . . ?
N7 C22 C21 121.57(18) . . ?
C23 C22 C21 129.52(18) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C26 C27 118.2(2) . . ?
C30 C26 S3 124.22(16) . . ?
C27 C26 S3 117.54(17) . . ?
C28 C27 C26 118.4(2) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
N9 C28 C27 124.7(2) . . ?
N9 C28 H28 117.7 . . ?
C27 C28 H28 117.7 . . ?
N9 C29 C30 124.3(2) . . ?
N9 C29 H29 117.8 . . ?
C30 C29 H29 117.8 . . ?
C29 C30 C26 118.6(2) . . ?
C29 C30 H30 120.7 . . ?
C26 C30 H30 120.7 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C37 116.0(6) . . ?
C36 C31 C37 124.0(6) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
N6 Cu3 N5 C14 -62.01(18) 2_666 . . . ?
N6 Cu3 N5 N4 95.59(14) 2_666 . . . ?
C14 N5 N4 C12 -0.3(2) . . . . ?
Cu3 N5 N4 C12 -162.13(13) . . . . ?
C14 N5 N4 Cu2 174.06(13) . . . . ?
Cu3 N5 N4 Cu2 12.26(19) . . . . ?
N2 Cu2 N4 C12 -108.2(3) . . . . ?
N3 Cu2 N4 C12 65.10(18) 2_665 . . . ?
N2 Cu2 N4 N5 78.7(3) . . . . ?
N3 Cu2 N4 N5 -107.97(15) 2_665 . . . ?
N4 Cu2 N2 C4 104.6(3) . . . . ?
N3 Cu2 N2 C4 -68.7(2) 2_665 . . . ?
N4 Cu2 N2 N1 -90.2(3) . . . . ?
N3 Cu2 N2 N1 96.48(15) 2_665 . . . ?
C4 N2 N1 C2 0.5(2) . . . . ?
Cu2 N2 N1 C2 -168.01(14) . . . . ?
C4 N2 N1 Cu1 177.38(13) . . . . ?
Cu2 N2 N1 Cu1 8.9(2) . . . . ?
C24 N8 N7 C22 0.4(2) . . . . ?
Cu1 N8 N7 C22 179.32(13) . . . . ?
C24 N8 N7 Cu3 172.91(13) . . . . ?
Cu1 N8 N7 Cu3 -8.2(2) . . . . ?
N6 Cu3 N7 C22 62.70(19) 2_666 . . . ?
N6 Cu3 N7 N8 -107.94(15) 2_666 . . . ?
N4 N5 C14 C13 -0.4(2) . . . . ?
Cu3 N5 C14 C13 159.17(14) . . . . ?
N4 N5 C14 C15 175.93(17) . . . . ?
Cu3 N5 C14 C15 -24.5(3) . . . . ?
N5 C14 C13 C12 0.9(2) . . . . ?
C15 C14 C13 C12 -175.0(2) . . . . ?
N5 C14 C13 S1 -178.58(15) . . . . ?
C15 C14 C13 S1 5.6(3) . . . . ?
C16 S1 C13 C14 101.02(19) . . . . ?
C16 S1 C13 C12 -78.33(19) . . . . ?
N5 N4 C12 C13 0.9(2) . . . . ?
Cu2 N4 C12 C13 -172.91(14) . . . . ?
N5 N4 C12 C11 -179.44(17) . . . . ?
Cu2 N4 C12 C11 6.8(3) . . . . ?
C14 C13 C12 N4 -1.1(2) . . . . ?
S1 C13 C12 N4 178.37(15) . . . . ?
C14 C13 C12 C11 179.3(2) . . . . ?
S1 C13 C12 C11 -1.3(3) . . . . ?
C13 S1 C16 C17 -3.52(19) . . . . ?
C13 S1 C16 C20 176.66(16) . . . . ?
C20 C16 C17 C18 1.5(3) . . . . ?
S1 C16 C17 C18 -178.36(16) . . . . ?
C19 N6 C18 C17 -0.8(3) . . . . ?
Cu3 N6 C18 C17 158.83(17) 2_666 . . . ?
C16 C17 C18 N6 -0.5(3) . . . . ?
C18 N6 C19 C20 1.3(3) . . . . ?
Cu3 N6 C19 C20 -159.59(17) 2_666 . . . ?
N6 C19 C20 C16 -0.3(3) . . . . ?
C17 C16 C20 C19 -1.1(3) . . . . ?
S1 C16 C20 C19 178.77(16) . . . . ?
N1 N2 C4 C3 -0.7(2) . . . . ?
Cu2 N2 C4 C3 165.60(15) . . . . ?
N1 N2 C4 C5 179.60(18) . . . . ?
Cu2 N2 C4 C5 -14.1(3) . . . . ?
N2 C4 C3 C2 0.7(2) . . . . ?
C5 C4 C3 C2 -179.7(2) . . . . ?
N2 C4 C3 S2 -173.41(15) . . . . ?
C5 C4 C3 S2 6.2(3) . . . . ?
C6 S2 C3 C2 -93.5(2) . . . . ?
C6 S2 C3 C4 79.3(2) . . . . ?
N2 N1 C2 C3 -0.1(2) . . . . ?
Cu1 N1 C2 C3 -176.52(15) . . . . ?
N2 N1 C2 C1 -179.55(18) . . . . ?
Cu1 N1 C2 C1 4.0(3) . . . . ?
C4 C3 C2 N1 -0.3(2) . . . . ?
S2 C3 C2 N1 173.72(15) . . . . ?
C4 C3 C2 C1 179.1(2) . . . . ?
S2 C3 C2 C1 -6.9(3) . . . . ?
C3 S2 C6 C10 9.0(2) . . . . ?
C3 S2 C6 C7 -171.26(18) . . . . ?
C10 C6 C7 C8 -0.1(3) . . . . ?
S2 C6 C7 C8 -179.85(17) . . . . ?
C9 N3 C8 C7 0.3(4) . . . . ?
Cu2 N3 C8 C7 -176.71(18) 2_665 . . . ?
C6 C7 C8 N3 -0.5(4) . . . . ?
C8 N3 C9 C10 0.4(5) . . . . ?
Cu2 N3 C9 C10 177.5(3) 2_665 . . . ?
N3 C9 C10 C6 -0.9(6) . . . . ?
C7 C6 C10 C9 0.8(4) . . . . ?
S2 C6 C10 C9 -179.5(3) . . . . ?
N7 N8 C24 C23 0.0(2) . . . . ?
Cu1 N8 C24 C23 -178.66(15) . . . . ?
N7 N8 C24 C25 -179.44(19) . . . . ?
Cu1 N8 C24 C25 1.9(3) . . . . ?
N8 C24 C23 C22 -0.5(2) . . . . ?
C25 C24 C23 C22 179.0(2) . . . . ?
N8 C24 C23 S3 -178.89(15) . . . . ?
C25 C24 C23 S3 0.5(3) . . . . ?
C26 S3 C23 C24 -100.80(19) . . . . ?
C26 S3 C23 C22 81.1(2) . . . . ?
N8 N7 C22 C23 -0.7(2) . . . . ?
Cu3 N7 C22 C23 -172.25(14) . . . . ?
N8 N7 C22 C21 179.17(18) . . . . ?
Cu3 N7 C22 C21 7.6(3) . . . . ?
C24 C23 C22 N7 0.7(2) . . . . ?
S3 C23 C22 N7 179.09(15) . . . . ?
C24 C23 C22 C21 -179.2(2) . . . . ?
S3 C23 C22 C21 -0.8(3) . . . . ?
C23 S3 C26 C30 -11.6(2) . . . . ?
C23 S3 C26 C27 171.13(16) . . . . ?
C30 C26 C27 C28 -1.8(3) . . . . ?
S3 C26 C27 C28 175.69(18) . . . . ?
C29 N9 C28 C27 1.8(4) . . . . ?
C26 C27 C28 N9 -0.1(4) . . . . ?
C28 N9 C29 C30 -1.7(4) . . . . ?
N9 C29 C30 C26 -0.1(4) . . . . ?
C27 C26 C30 C29 1.8(3) . . . . ?
S3 C26 C30 C29 -175.44(18) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C37 C31 C32 C33 179.4(9) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C37 C31 C36 C35 -179.3(10) . . . . ?

_refine_diff_density_max         0.710
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.072

