# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_UJN_Cu3
_database_code_depnum_ccdc_archive 'CCDC 2064581'
loop_
_audit_author_name
_audit_author_address
'Guang-Ning Liu'
;University of Jinan
China
;
_audit_update_record             
;
2021-02-23 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_audit_creation_date             2017-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H24 Cu6 N6 S12'
_chemical_formula_sum            'C42 H24 Cu6 N6 S12'
_chemical_formula_weight         1378.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.6720(3)
_cell_length_b                   13.3497(7)
_cell_length_c                   13.8296(6)
_cell_angle_alpha                113.835(5)
_cell_angle_beta                 101.344(4)
_cell_angle_gamma                102.954(4)
_cell_volume                     1195.27(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4408
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9250
_cell_measurement_theta_min      3.5410
_shelx_estimated_absorpt_T_max   'not measured'
_shelx_estimated_absorpt_T_min   'not measured'
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13677
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.247
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3494
_reflns_number_total             4448
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+1.7836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34295(6) 0.49633(4) 0.61019(4) 0.04341(11) Uani 1 1 d . . . . .
Cu2 Cu 0.76038(6) 0.56859(4) 0.64005(4) 0.04687(12) Uani 1 1 d . . . . .
Cu3 Cu 0.48657(6) 0.32289(4) 0.46171(4) 0.04449(12) Uani 1 1 d . . . . .
S1 S 0.66068(15) 0.84711(9) 0.92391(9) 0.0593(3) Uani 1 1 d . . . . .
S2 S 0.41718(12) 0.69123(8) 0.68540(8) 0.0445(2) Uani 1 1 d . . . . .
S3 S 0.60212(12) 0.32908(8) 0.80037(8) 0.0444(2) Uani 1 1 d . . . . .
S4 S 0.71018(11) 0.38975(7) 0.62723(7) 0.0390(2) Uani 1 1 d . . . . .
S5 S -0.13089(13) 0.13210(9) 0.38399(9) 0.0556(3) Uani 1 1 d . . . . .
S6 S 0.07736(11) 0.38551(7) 0.46368(7) 0.0386(2) Uani 1 1 d . . . . .
N1 N 0.7702(4) 0.7033(2) 0.7811(2) 0.0433(7) Uani 1 1 d . . . . .
N2 N 0.4319(4) 0.4333(2) 0.7132(2) 0.0382(7) Uani 1 1 d . . . . .
N3 N 0.2301(4) 0.2151(2) 0.4338(2) 0.0381(7) Uani 1 1 d . . . . .
C1 C 0.9195(5) 0.7608(3) 0.8807(3) 0.0473(9) Uani 1 1 d . . . . .
C2 C 1.0926(6) 0.7432(4) 0.8981(4) 0.0636(12) Uani 1 1 d . . . . .
H2 H 1.1205 0.6912 0.8394 0.076 Uiso 1 1 calc R . . . .
C3 C 1.2213(7) 0.8043(5) 1.0038(4) 0.0839(15) Uani 1 1 d . . . . .
H3 H 1.3366 0.7922 1.0164 0.101 Uiso 1 1 calc R . . . .
C4 C 1.1848(7) 0.8822(5) 1.0910(4) 0.0911(18) Uani 1 1 d . . . . .
H4 H 1.2752 0.9215 1.1616 0.109 Uiso 1 1 calc R . . . .
C5 C 1.0194(7) 0.9034(4) 1.0767(4) 0.0785(15) Uani 1 1 d . . . . .
H5 H 0.9960 0.9572 1.1364 0.094 Uiso 1 1 calc R . . . .
C6 C 0.8847(6) 0.8424(4) 0.9703(3) 0.0574(11) Uani 1 1 d . . . . .
C7 C 0.6152(5) 0.7330(3) 0.7808(3) 0.0540(8) Uani 1 1 d . . . . .
C8 C 0.3453(4) 0.4214(3) 0.7898(3) 0.0365(8) Uani 1 1 d . . . . .
C9 C 0.1973(5) 0.4615(3) 0.8125(3) 0.0462(9) Uani 1 1 d . . . . .
H9 H 0.1474 0.4989 0.7759 0.055 Uiso 1 1 calc R . . . .
C10 C 0.1276(5) 0.4436(4) 0.8911(3) 0.0565(11) Uani 1 1 d . . . . .
H10 H 0.0288 0.4694 0.9075 0.068 Uiso 1 1 calc R . . . .
C11 C 0.2002(5) 0.3889(4) 0.9454(3) 0.0575(11) Uani 1 1 d . . . . .
H11 H 0.1492 0.3779 0.9975 0.069 Uiso 1 1 calc R . . . .
C12 C 0.3469(5) 0.3497(3) 0.9247(3) 0.0530(10) Uani 1 1 d . . . . .
H12 H 0.3958 0.3127 0.9620 0.064 Uiso 1 1 calc R . . . .
C13 C 0.4194(5) 0.3673(3) 0.8464(3) 0.0401(8) Uani 1 1 d . . . . .
C14 C 0.5696(4) 0.3902(3) 0.7106(3) 0.0336(8) Uani 1 1 d . . . . .
C15 C 0.1858(5) 0.0975(3) 0.4048(3) 0.0423(9) Uani 1 1 d . . . . .
C16 C 0.3167(6) 0.0397(3) 0.4064(3) 0.0545(10) Uani 1 1 d . . . . .
H16 H 0.4450 0.0784 0.4258 0.065 Uiso 1 1 calc R . . . .
C17 C 0.2495(7) -0.0765(4) 0.3786(4) 0.0695(13) Uani 1 1 d . . . . .
H17 H 0.3342 -0.1166 0.3789 0.083 Uiso 1 1 calc R . . . .
C18 C 0.0599(8) -0.1346(4) 0.3501(4) 0.0762(15) Uani 1 1 d . . . . .
H18 H 0.0191 -0.2130 0.3318 0.091 Uiso 1 1 calc R . . . .
C19 C -0.0687(7) -0.0796(4) 0.3483(4) 0.0695(13) Uani 1 1 d . . . . .
H19 H -0.1966 -0.1195 0.3289 0.083 Uiso 1 1 calc R . . . .
C20 C -0.0054(5) 0.0374(3) 0.3759(3) 0.0494(10) Uani 1 1 d . . . . .
C21 C 0.0790(4) 0.2456(3) 0.4283(3) 0.0355(8) Uani 1 1 d . . . . .


_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 Cu2 3.0216(6) . ?
Cu1 Cu3 2.9971(6) . ?
Cu1 S2 2.2564(10) . ?
Cu1 S6 2.2467(9) . ?
Cu1 N2 2.012(3) . ?
Cu2 S4 2.2580(10) . ?
Cu2 S6 2.2481(10) 2_666 ?
Cu2 N1 2.023(3) . ?
Cu3 S2 2.2502(11) 2_666 ?
Cu3 S4 2.2577(10) . ?
Cu3 N3 2.019(3) . ?
S1 C6 1.737(5) . ?
S1 C7 1.847(4) . ?
S2 Cu3 2.2502(11) 2_666 ?
S2 C7 1.611(4) . ?
S3 C13 1.743(4) . ?
S3 C14 1.748(4) . ?
S4 C14 1.726(4) . ?
S5 C20 1.735(4) . ?
S5 C21 1.742(3) . ?
S6 Cu2 2.2482(10) 2_666 ?
S6 C21 1.732(3) . ?
N1 C1 1.389(4) . ?
N1 C7 1.335(4) . ?
N2 C8 1.398(4) . ?
N2 C14 1.311(4) . ?
N3 C15 1.392(4) . ?
N3 C21 1.311(4) . ?
C1 C2 1.392(6) . ?
C1 C6 1.400(6) . ?
C2 C3 1.373(6) . ?
C3 C4 1.365(8) . ?
C4 C5 1.355(8) . ?
C5 C6 1.398(6) . ?
C8 C9 1.397(5) . ?
C8 C13 1.387(5) . ?
C9 C10 1.381(6) . ?
C10 C11 1.367(6) . ?
C11 C12 1.376(6) . ?
C12 C13 1.386(5) . ?
C15 C16 1.399(5) . ?
C15 C20 1.392(5) . ?
C16 C17 1.379(6) . ?
C17 C18 1.377(7) . ?
C18 C19 1.357(7) . ?
C19 C20 1.388(6) . ?

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
Cu3 Cu1 Cu2 61.926(16) . . ?
S2 Cu1 Cu2 79.60(3) . . ?
S2 Cu1 Cu3 134.53(3) . . ?
S6 Cu1 Cu2 135.09(3) . . ?
S6 Cu1 Cu3 80.24(3) . . ?
S6 Cu1 S2 117.54(4) . . ?
N2 Cu1 Cu2 80.05(8) . . ?
N2 Cu1 Cu3 81.05(8) . . ?
N2 Cu1 S2 116.89(8) . . ?
N2 Cu1 S6 118.90(8) . . ?
S4 Cu2 Cu1 79.85(3) . . ?
S6 Cu2 Cu1 131.89(3) 2_666 . ?
S6 Cu2 S4 117.89(4) 2_666 . ?
N1 Cu2 Cu1 82.28(8) . . ?
N1 Cu2 S4 120.41(9) . . ?
N1 Cu2 S6 116.26(9) . 2_666 ?
S2 Cu3 Cu1 132.27(3) 2_666 . ?
S2 Cu3 S4 117.83(4) 2_666 . ?
S4 Cu3 Cu1 80.41(3) . . ?
N3 Cu3 Cu1 80.72(8) . . ?
N3 Cu3 S2 118.77(8) . 2_666 ?
N3 Cu3 S4 117.56(9) . . ?
C6 S1 C7 92.37(18) . . ?
Cu3 S2 Cu1 86.64(4) 2_666 . ?
C7 S2 Cu1 100.33(12) . . ?
C7 S2 Cu3 101.45(12) . 2_666 ?
C13 S3 C14 90.07(17) . . ?
Cu3 S4 Cu2 86.59(4) . . ?
C14 S4 Cu2 101.59(11) . . ?
C14 S4 Cu3 100.10(11) . . ?
C20 S5 C21 90.07(17) . . ?
Cu1 S6 Cu2 86.84(3) . 2_666 ?
C21 S6 Cu1 102.88(11) . . ?
C21 S6 Cu2 101.02(12) . 2_666 ?
C1 N1 Cu2 125.0(2) . . ?
C7 N1 Cu2 117.2(2) . . ?
C7 N1 C1 117.5(3) . . ?
C8 N2 Cu1 124.3(2) . . ?
C14 N2 Cu1 123.8(2) . . ?
C14 N2 C8 111.7(3) . . ?
C15 N3 Cu3 125.2(2) . . ?
C21 N3 Cu3 122.7(2) . . ?
C21 N3 C15 111.6(3) . . ?
N1 C1 C2 126.3(4) . . ?
N1 C1 C6 114.5(3) . . ?
C2 C1 C6 119.2(4) . . ?
C3 C2 C1 118.5(4) . . ?
C4 C3 C2 121.9(5) . . ?
C5 C4 C3 121.2(5) . . ?
C4 C5 C6 118.4(5) . . ?
C1 C6 S1 109.0(3) . . ?
C5 C6 S1 130.2(4) . . ?
C5 C6 C1 120.8(4) . . ?
S2 C7 S1 119.99(19) . . ?
N1 C7 S1 106.6(3) . . ?
N1 C7 S2 133.4(3) . . ?
C9 C8 N2 124.6(3) . . ?
C13 C8 N2 115.1(3) . . ?
C13 C8 C9 120.3(3) . . ?
C10 C9 C8 117.6(4) . . ?
C11 C10 C9 121.6(4) . . ?
C10 C11 C12 121.6(4) . . ?
C11 C12 C13 117.7(4) . . ?
C8 C13 S3 109.1(3) . . ?
C12 C13 S3 129.7(3) . . ?
C12 C13 C8 121.2(3) . . ?
S4 C14 S3 120.77(18) . . ?
N2 C14 S3 114.1(3) . . ?
N2 C14 S4 125.2(3) . . ?
N3 C15 C16 125.3(3) . . ?
N3 C15 C20 114.9(3) . . ?
C20 C15 C16 119.8(3) . . ?
C17 C16 C15 117.9(4) . . ?
C18 C17 C16 121.5(4) . . ?
C19 C18 C17 121.2(4) . . ?
C18 C19 C20 118.6(4) . . ?
C15 C20 S5 109.2(3) . . ?
C19 C20 S5 129.9(3) . . ?
C19 C20 C15 120.9(4) . . ?
S6 C21 S5 120.34(19) . . ?
N3 C21 S5 114.3(3) . . ?
N3 C21 S6 125.3(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_UJN_Cu5
_database_code_depnum_ccdc_archive 'CCDC 2064583'
loop_
_audit_author_name
_audit_author_address
'Guang-Ning Liu'
;University of Jinan
China
;
_audit_update_record             
;
2021-02-23 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H18 Cu6 F18 N6 S6'
_chemical_formula_sum            'C36 H18 Cu6 F18 N6 S6'
_chemical_formula_weight         1450.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.2001(9)
_cell_length_b                   9.5655(3)
_cell_length_c                   18.8973(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.009(3)
_cell_angle_gamma                90
_cell_volume                     4648.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5032
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0100
_cell_measurement_theta_min      3.8590
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.373
_exptl_absorpt_coefficient_mu    3.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13455
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.168
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  85.00   1.00   29.09    --   16.17  37.00  30.00   88
  2  ω    -33.00  51.00   1.00   29.09    --  -16.64  57.00 120.00   84
  3  ω    -25.00  22.00   1.00   29.09    --  -16.64 -99.00 150.00   47
  4  ω    -53.00 -23.00   1.00   29.09    --   16.17 -37.00-150.00   30
  5  ω    -25.00  55.00   1.00   29.09    --   16.17 -99.00   0.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3468
_reflns_number_total             4319
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0952P)²+49.7553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F6) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C12(H12), C14(H14), C15(H15), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.53521(3) 0.30910(9) 0.54282(4) 0.0446(3) Uani 1 1 d . . . . .
Cu2 Cu 0.47608(3) 0.53513(8) 0.60197(5) 0.0448(3) Uani 1 1 d . . . . .
Cu3 Cu 0.56891(4) 0.58128(9) 0.55893(4) 0.0440(3) Uani 1 1 d . . . . .
S1 S 0.52533(7) 0.36161(17) 0.65490(9) 0.0398(4) Uani 1 1 d . . . . .
S2 S 0.52940(7) 0.78770(17) 0.53952(8) 0.0391(4) Uani 1 1 d . . . . .
S3 S 0.60373(7) 0.50936(17) 0.46537(9) 0.0412(4) Uani 1 1 d . . . . .
F1 F 0.7322(3) -0.0915(8) 0.5215(5) 0.126(3) Uani 1 1 d . U . . .
F2 F 0.6629(4) -0.1485(8) 0.4492(5) 0.140(3) Uani 1 1 d . U . . .
F3 F 0.6657(3) -0.1463(7) 0.5591(4) 0.108(2) Uani 1 1 d . . . . .
F4 F 0.3877(3) 0.8486(8) 0.7933(4) 0.0971(18) Uani 1 1 d . U . . .
F5 F 0.4001(3) 1.0560(8) 0.7797(4) 0.109(2) Uani 1 1 d . U . . .
F6 F 0.3447(4) 0.9474(10) 0.7043(5) 0.138(3) Uani 1 1 d . U . . .
F7 F 0.7708(3) 0.4878(10) 0.8058(5) 0.132(3) Uani 1 1 d . . . . .
F8 F 0.7399(3) 0.6787(9) 0.8268(4) 0.121(2) Uani 1 1 d . U . . .
F9 F 0.7588(2) 0.6451(10) 0.7277(4) 0.122(3) Uani 1 1 d . . . . .
N1 N 0.6047(2) 0.2481(6) 0.5182(3) 0.0423(13) Uani 1 1 d . . . . .
N2 N 0.4732(2) 0.7334(5) 0.6404(3) 0.0374(12) Uani 1 1 d . . . . .
N3 N 0.6090(2) 0.5198(6) 0.6557(3) 0.0430(13) Uani 1 1 d . . . . .
C1 C 0.6297(3) 0.3406(7) 0.4826(3) 0.0391(14) Uani 1 1 d . . . . .
C2 C 0.6726(3) 0.3009(8) 0.4555(4) 0.0528(18) Uani 1 1 d . . . . .
H2 H 0.6901 0.3661 0.4323 0.063 Uiso 1 1 calc R . . . .
C3 C 0.6899(3) 0.1650(9) 0.4626(5) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.7182 0.1367 0.4430 0.069 Uiso 1 1 calc R . . . .
C4 C 0.6644(3) 0.0710(8) 0.4994(5) 0.0537(19) Uani 1 1 d . . . . .
C5 C 0.6230(3) 0.1175(8) 0.5275(4) 0.0495(17) Uani 1 1 d . . . . .
H5 H 0.6069 0.0556 0.5543 0.059 Uiso 1 1 calc R . . . .
C6 C 0.6803(4) -0.0774(10) 0.5055(6) 0.072(3) Uani 1 1 d . . . . .
C7 C 0.5863(3) 0.4309(6) 0.6949(3) 0.0356(14) Uani 1 1 d . . . . .
C8 C 0.6115(3) 0.3907(8) 0.7643(4) 0.0485(17) Uani 1 1 d . . . . .
H8 H 0.5950 0.3311 0.7917 0.058 Uiso 1 1 calc R . . . .
C9 C 0.6605(3) 0.4397(8) 0.7916(4) 0.0528(19) Uani 1 1 d . . . . .
H9 H 0.6774 0.4137 0.8375 0.063 Uiso 1 1 calc R . . . .
C10 C 0.6844(3) 0.5279(8) 0.7503(4) 0.0511(18) Uani 1 1 d . . . . .
C11 C 0.7373(3) 0.5830(12) 0.7765(5) 0.069(2) Uani 1 1 d . . . . .
C12 C 0.6571(3) 0.5677(8) 0.6832(4) 0.0467(17) Uani 1 1 d . . . . .
H12 H 0.6726 0.6299 0.6559 0.056 Uiso 1 1 calc R . . . .
C13 C 0.4944(3) 0.8347(6) 0.6066(3) 0.0365(14) Uani 1 1 d . . . . .
C14 C 0.4869(3) 0.9746(7) 0.6208(4) 0.0481(17) Uani 1 1 d . . . . .
H14 H 0.5038 1.0435 0.5993 0.058 Uiso 1 1 calc R . . . .
C15 C 0.4545(3) 1.0110(8) 0.6661(4) 0.0529(19) Uani 1 1 d . . . . .
H15 H 0.4488 1.1047 0.6753 0.064 Uiso 1 1 calc R . . . .
C16 C 0.4300(3) 0.9067(7) 0.6988(4) 0.0426(15) Uani 1 1 d . . . . .
C17 C 0.4413(3) 0.7704(7) 0.6857(4) 0.0431(15) Uani 1 1 d . . . . .
H17 H 0.4265 0.7001 0.7091 0.052 Uiso 1 1 calc R . . . .
C18 C 0.3907(3) 0.9408(8) 0.7424(4) 0.0503(18) Uani 1 1 d . . . . .


_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 Cu2 2.9976(12) . ?
Cu1 Cu3 2.7473(12) . ?
Cu1 S1 2.2394(18) . ?
Cu1 S2 2.2669(19) 5_666 ?
Cu1 N1 2.047(6) . ?
Cu2 Cu3 2.7435(12) . ?
Cu2 S1 2.2197(19) . ?
Cu2 S3 2.271(2) 5_666 ?
Cu2 N2 2.037(5) . ?
Cu3 S2 2.2271(19) . ?
Cu3 S3 2.2466(18) . ?
Cu3 N3 2.015(6) . ?
S1 C7 1.762(7) . ?
S2 Cu1 2.2667(19) 5_666 ?
S2 C13 1.758(6) . ?
S3 Cu2 2.271(2) 5_666 ?
S3 C1 1.758(7) . ?
F1 C6 1.342(12) . ?
F2 C6 1.272(12) . ?
F3 C6 1.324(12) . ?
F4 C18 1.319(10) . ?
F5 C18 1.306(10) . ?
F6 C18 1.283(11) . ?
F7 C11 1.312(12) . ?
F8 C11 1.313(12) . ?
F9 C11 1.310(11) . ?
N1 C1 1.354(9) . ?
N1 C5 1.338(9) . ?
N2 C13 1.340(8) . ?
N2 C17 1.351(9) . ?
N3 C7 1.339(9) . ?
N3 C12 1.348(9) . ?
C1 C2 1.377(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(11) . ?
C4 C5 1.371(11) . ?
C4 C6 1.478(11) . ?
C5 H5 0.9300 . ?
C7 C8 1.405(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(11) . ?
C10 C11 1.477(12) . ?
C10 C12 1.385(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(10) . ?
C16 C17 1.371(10) . ?
C16 C18 1.472(10) . ?
C17 H17 0.9300 . ?

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
Cu3 Cu1 Cu2 56.85(3) . . ?
S1 Cu1 Cu2 47.48(5) . . ?
S1 Cu1 Cu3 77.02(5) . . ?
S1 Cu1 S2 122.32(7) . 5_666 ?
S2 Cu1 Cu2 100.32(5) 5_666 . ?
S2 Cu1 Cu3 130.18(6) 5_666 . ?
N1 Cu1 Cu2 146.66(16) . . ?
N1 Cu1 Cu3 90.84(16) . . ?
N1 Cu1 S1 123.18(17) . . ?
N1 Cu1 S2 107.89(17) . 5_666 ?
Cu3 Cu2 Cu1 56.97(3) . . ?
S1 Cu2 Cu1 48.04(5) . . ?
S1 Cu2 Cu3 77.41(5) . . ?
S1 Cu2 S3 120.41(7) . 5_666 ?
S3 Cu2 Cu1 98.16(5) 5_666 . ?
S3 Cu2 Cu3 129.61(6) 5_666 . ?
N2 Cu2 Cu1 149.49(16) . . ?
N2 Cu2 Cu3 92.96(15) . . ?
N2 Cu2 S1 126.41(16) . . ?
N2 Cu2 S3 106.31(17) . 5_666 ?
Cu2 Cu3 Cu1 66.18(3) . . ?
S2 Cu3 Cu1 133.83(6) . . ?
S2 Cu3 Cu2 77.35(5) . . ?
S2 Cu3 S3 112.81(7) . . ?
S3 Cu3 Cu1 78.04(5) . . ?
S3 Cu3 Cu2 134.44(6) . . ?
N3 Cu3 Cu1 85.70(17) . . ?
N3 Cu3 Cu2 91.27(17) . . ?
N3 Cu3 S2 123.61(17) . . ?
N3 Cu3 S3 113.91(18) . . ?
Cu2 S1 Cu1 84.48(7) . . ?
C7 S1 Cu1 103.4(2) . . ?
C7 S1 Cu2 108.3(2) . . ?
Cu3 S2 Cu1 90.78(7) . 5_666 ?
C13 S2 Cu1 100.1(2) . 5_666 ?
C13 S2 Cu3 113.4(2) . . ?
Cu3 S3 Cu2 91.69(7) . 5_666 ?
C1 S3 Cu2 102.3(2) . 5_666 ?
C1 S3 Cu3 109.7(2) . . ?
C1 N1 Cu1 117.5(5) . . ?
C5 N1 Cu1 123.3(5) . . ?
C5 N1 C1 118.7(6) . . ?
C13 N2 Cu2 117.1(4) . . ?
C13 N2 C17 118.4(6) . . ?
C17 N2 Cu2 122.6(4) . . ?
C7 N3 Cu3 118.5(5) . . ?
C7 N3 C12 119.0(6) . . ?
C12 N3 Cu3 122.5(5) . . ?
N1 C1 S3 119.1(5) . . ?
N1 C1 C2 120.8(6) . . ?
C2 C1 S3 120.0(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(7) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C6 120.5(8) . . ?
C5 C4 C3 118.5(7) . . ?
C5 C4 C6 120.9(8) . . ?
N1 C5 C4 122.9(7) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
F1 C6 C4 111.9(8) . . ?
F2 C6 F1 108.8(10) . . ?
F2 C6 F3 105.3(9) . . ?
F2 C6 C4 113.4(9) . . ?
F3 C6 F1 102.0(9) . . ?
F3 C6 C4 114.8(8) . . ?
N3 C7 S1 117.6(5) . . ?
N3 C7 C8 120.8(6) . . ?
C8 C7 S1 121.5(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(7) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(7) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 121.8(8) . . ?
C9 C10 C12 118.4(7) . . ?
C12 C10 C11 119.8(8) . . ?
F7 C11 F8 103.8(9) . . ?
F7 C11 C10 113.8(9) . . ?
F8 C11 C10 114.0(8) . . ?
F9 C11 F7 105.6(8) . . ?
F9 C11 F8 102.9(10) . . ?
F9 C11 C10 115.3(8) . . ?
N3 C12 C10 122.7(7) . . ?
N3 C12 H12 118.6 . . ?
C10 C12 H12 118.6 . . ?
N2 C13 S2 118.7(5) . . ?
N2 C13 C14 121.2(6) . . ?
C14 C13 S2 120.0(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(7) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C18 121.3(7) . . ?
C17 C16 C15 117.8(7) . . ?
C17 C16 C18 120.7(6) . . ?
N2 C17 C16 123.0(6) . . ?
N2 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
F4 C18 C16 113.9(7) . . ?
F5 C18 F4 101.6(7) . . ?
F5 C18 C16 114.3(7) . . ?
F6 C18 F4 105.1(8) . . ?
F6 C18 F5 108.7(8) . . ?
F6 C18 C16 112.3(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_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_UJN_Cu4
_database_code_depnum_ccdc_archive 'CCDC 2064582'
loop_
_audit_author_name
_audit_author_address
'Guang-Ning Liu'
;University of Jinan
China
;
_audit_update_record             
;
2021-02-23 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 Br6 Cu6 N6 S6'
_chemical_formula_sum            'C30 H18 Br6 Cu6 N6 S6'
_chemical_formula_weight         1515.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.5877(16)
_cell_length_b                   9.5358(4)
_cell_length_c                   18.9218(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.488(5)
_cell_angle_gamma                90
_cell_volume                     4248.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4910
_cell_measurement_theta_min      4.0070
_shelx_estimated_absorpt_T_max   0.536
_shelx_estimated_absorpt_T_min   0.268
_exptl_absorpt_coefficient_mu    8.921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12297
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.362
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  35.00   1.00   76.00    --   16.17 -37.00-180.00   88
  2  ω     -3.00  85.00   1.00   76.00    --   16.17  37.00   0.00   88
  3  ω    -25.00  22.00   1.00   76.00    --  -16.64 -99.00   0.00   47
  4  ω    -84.00 -59.00   1.00   76.00    --  -16.64 -77.00-150.00   25
  5  ω    -43.00  51.00   1.00   76.00    --  -16.64  77.00 -30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0215360000
_diffrn_orient_matrix_UB_12      -0.0481322000
_diffrn_orient_matrix_UB_13      0.0114018000
_diffrn_orient_matrix_UB_21      0.0197516000
_diffrn_orient_matrix_UB_22      0.0559865000
_diffrn_orient_matrix_UB_23      0.0042086000
_diffrn_orient_matrix_UB_31      -0.0073374000
_diffrn_orient_matrix_UB_32      0.0091616000
_diffrn_orient_matrix_UB_33      0.0355070000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2346
_reflns_number_total             3949
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3949
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+20.4606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1400
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Br3) \\sim Ueq, Uanis(Br3B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(Br3B)=1-FVAR(1)
 Sof(Br3)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.75743(7) 0.6332(2) 0.27912(8) 0.1103(6) Uani 1 1 d . . . . .
Br2 Br 0.37666(6) 0.93836(12) 0.18828(5) 0.0747(4) Uani 1 1 d . . . . .
Br3 Br 0.2845(7) 1.0872(13) 0.5043(9) 0.106(3) Uani 0.65(4) 1 d . U P . .
Br3B Br 0.3038(12) 1.1170(16) 0.4781(15) 0.100(5) Uani 0.35(4) 1 d . U P . .
Cu1 Cu 0.57299(6) 0.58999(10) 0.46264(5) 0.0482(4) Uani 1 1 d . . . . .
Cu2 Cu 0.46872(6) 0.53619(10) 0.39260(6) 0.0484(4) Uani 1 1 d . . . . .
Cu3 Cu 0.46579(5) 0.68320(11) 0.53008(5) 0.0462(3) Uani 1 1 d . . . . .
S1 S 0.52227(11) 0.3624(2) 0.35379(10) 0.0424(6) Uani 1 1 d . . . . .
S2 S 0.52978(11) 0.7970(2) 0.46833(10) 0.0424(6) Uani 1 1 d . . . . .
S3 S 0.38314(11) 0.4854(2) 0.43516(11) 0.0439(6) Uani 1 1 d . . . . .
N1 N 0.6119(4) 0.5297(7) 0.3751(3) 0.0422(19) Uani 1 1 d . . . . .
N2 N 0.4659(3) 0.7342(7) 0.3508(3) 0.045(2) Uani 1 1 d . . . . .
N3 N 0.3862(3) 0.7412(7) 0.4926(3) 0.0429(19) Uani 1 1 d . . . . .
C1 C 0.6610(5) 0.5847(10) 0.3586(5) 0.057(3) Uani 1 1 d . . . . .
H1 H 0.6780 0.6513 0.3888 0.068 Uiso 1 1 calc R . . . .
C2 C 0.6882(5) 0.5477(11) 0.2982(5) 0.059(3) Uani 1 1 d . . . . .
C3 C 0.6626(5) 0.4496(11) 0.2538(5) 0.062(3) Uani 1 1 d . . . . .
H3 H 0.6800 0.4209 0.2134 0.074 Uiso 1 1 calc R . . . .
C4 C 0.6113(5) 0.3943(9) 0.2694(4) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.5928 0.3309 0.2387 0.058 Uiso 1 1 calc R . . . .
C5 C 0.5872(4) 0.4337(8) 0.3315(4) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.4334(5) 0.7648(9) 0.2922(4) 0.052(3) Uani 1 1 d . . . . .
H6 H 0.4165 0.6927 0.2654 0.063 Uiso 1 1 calc R . . . .
C7 C 0.4249(5) 0.9011(10) 0.2713(4) 0.062(3) Uani 1 1 d . . . . .
C8 C 0.4491(5) 1.0083(9) 0.3104(5) 0.070(4) Uani 1 1 d . . . . .
H8 H 0.4439 1.1011 0.2964 0.085 Uiso 1 1 calc R . . . .
C9 C 0.4808(5) 0.9756(8) 0.3696(5) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.4965 1.0474 0.3977 0.070 Uiso 1 1 calc R . . . .
C10 C 0.4906(4) 0.8374(8) 0.3899(4) 0.041(2) Uani 1 1 d . . . . .
C11 C 0.3660(5) 0.8693(9) 0.5045(5) 0.054(3) Uani 1 1 d . . . . .
H11 H 0.3871 0.9289 0.5349 0.064 Uiso 1 1 calc R . . . .
C12 C 0.3167(6) 0.9152(11) 0.4743(6) 0.081(4) Uani 1 1 d . . . . .
C13 C 0.2839(6) 0.8280(12) 0.4312(6) 0.084(4) Uani 1 1 d . U . . .
H13 H 0.2491 0.8580 0.4109 0.100 Uiso 1 1 calc R . . . .
C14 C 0.3036(5) 0.6952(11) 0.4187(6) 0.072(4) Uani 1 1 d . . . . .
H14 H 0.2825 0.6346 0.3889 0.087 Uiso 1 1 calc R . . . .
C15 C 0.3553(4) 0.6519(10) 0.4510(4) 0.047(2) Uani 1 1 d . . . . .


_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
Br1 C2 1.881(11) . ?
Br2 C7 1.916(9) . ?
Br3 Br3B 0.749(18) . ?
Br3 C12 1.908(12) . ?
Br3B C12 1.950(15) . ?
Cu1 Cu2 2.7699(17) . ?
Cu1 Cu3 3.0340(18) . ?
Cu1 Cu3 2.7672(15) 5_666 ?
Cu1 S2 2.227(2) . ?
Cu1 S3 2.255(2) 5_666 ?
Cu1 N1 2.026(7) . ?
Cu2 Cu3 2.9597(14) . ?
Cu2 Cu3 2.9375(15) 5_666 ?
Cu2 S1 2.235(3) . ?
Cu2 S3 2.271(3) . ?
Cu2 N2 2.047(6) . ?
Cu3 Cu1 2.7672(15) 5_666 ?
Cu3 Cu2 2.9375(15) 5_666 ?
Cu3 S1 2.241(2) 5_666 ?
Cu3 S2 2.244(3) . ?
Cu3 N3 2.043(8) . ?
S1 Cu3 2.241(2) 5_666 ?
S1 C5 1.750(10) . ?
S2 C10 1.742(8) . ?
S3 Cu1 2.255(2) 5_666 ?
S3 C15 1.751(10) . ?
N1 C1 1.325(12) . ?
N1 C5 1.342(10) . ?
N2 C6 1.341(10) . ?
N2 C10 1.343(10) . ?
N3 C11 1.335(11) . ?
N3 C15 1.343(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(14) . ?
C2 C3 1.373(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(12) . ?
C7 C8 1.366(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.345(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.338(14) . ?
C12 C13 1.371(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(13) . ?

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
Br3B Br3 C12 82.0(13) . . ?
Br3 Br3B C12 75.7(14) . . ?
Cu2 Cu1 Cu3 61.12(4) . . ?
Cu3 Cu1 Cu2 64.08(4) 5_666 . ?
Cu3 Cu1 Cu3 88.19(5) 5_666 . ?
S2 Cu1 Cu2 77.98(7) . . ?
S2 Cu1 Cu3 132.72(9) . 5_666 ?
S2 Cu1 Cu3 47.50(7) . . ?
S2 Cu1 S3 115.37(8) . 5_666 ?
S3 Cu1 Cu2 134.36(9) 5_666 . ?
S3 Cu1 Cu3 78.06(7) 5_666 5_666 ?
S3 Cu1 Cu3 94.78(8) 5_666 . ?
N1 Cu1 Cu2 89.4(2) . . ?
N1 Cu1 Cu3 86.6(2) . 5_666 ?
N1 Cu1 Cu3 149.1(2) . . ?
N1 Cu1 S2 121.5(2) . . ?
N1 Cu1 S3 113.8(2) . 5_666 ?
Cu1 Cu2 Cu3 63.85(4) . . ?
Cu1 Cu2 Cu3 57.92(4) . 5_666 ?
Cu3 Cu2 Cu3 86.52(4) 5_666 . ?
S1 Cu2 Cu1 77.96(7) . . ?
S1 Cu2 Cu3 49.07(6) . 5_666 ?
S1 Cu2 Cu3 133.15(7) . . ?
S1 Cu2 S3 119.40(9) . . ?
S3 Cu2 Cu1 130.72(7) . . ?
S3 Cu2 Cu3 73.77(6) . . ?
S3 Cu2 Cu3 97.08(7) . 5_666 ?
N2 Cu2 Cu1 91.2(2) . . ?
N2 Cu2 Cu3 84.32(18) . . ?
N2 Cu2 Cu3 148.6(2) . 5_666 ?
N2 Cu2 S1 124.2(2) . . ?
N2 Cu2 S3 109.0(2) . . ?
Cu1 Cu3 Cu1 91.81(5) 5_666 . ?
Cu1 Cu3 Cu2 67.87(4) 5_666 . ?
Cu1 Cu3 Cu2 58.00(4) 5_666 5_666 ?
Cu2 Cu3 Cu1 55.03(4) . . ?
Cu2 Cu3 Cu1 64.81(4) 5_666 . ?
Cu2 Cu3 Cu2 93.48(4) 5_666 . ?
S1 Cu3 Cu1 107.30(8) 5_666 . ?
S1 Cu3 Cu1 77.92(6) 5_666 5_666 ?
S1 Cu3 Cu2 139.61(7) 5_666 . ?
S1 Cu3 Cu2 48.89(6) 5_666 5_666 ?
S1 Cu3 S2 123.78(10) 5_666 . ?
S2 Cu3 Cu1 47.03(6) . . ?
S2 Cu3 Cu1 135.72(8) . 5_666 ?
S2 Cu3 Cu2 73.68(6) . . ?
S2 Cu3 Cu2 104.69(8) . 5_666 ?
N3 Cu3 Cu1 88.41(19) . 5_666 ?
N3 Cu3 Cu1 134.86(19) . . ?
N3 Cu3 Cu2 83.87(19) . . ?
N3 Cu3 Cu2 144.1(2) . 5_666 ?
N3 Cu3 S1 116.8(2) . 5_666 ?
N3 Cu3 S2 108.8(2) . . ?
Cu2 S1 Cu3 82.04(8) . 5_666 ?
C5 S1 Cu2 108.1(3) . . ?
C5 S1 Cu3 104.6(3) . 5_666 ?
Cu1 S2 Cu3 85.46(8) . . ?
C10 S2 Cu1 112.0(3) . . ?
C10 S2 Cu3 102.2(3) . . ?
Cu1 S3 Cu2 90.04(10) 5_666 . ?
C15 S3 Cu1 107.4(3) . 5_666 ?
C15 S3 Cu2 102.6(3) . . ?
C1 N1 Cu1 121.8(6) . . ?
C1 N1 C5 118.6(8) . . ?
C5 N1 Cu1 119.6(7) . . ?
C6 N2 Cu2 121.6(6) . . ?
C6 N2 C10 120.3(7) . . ?
C10 N2 Cu2 117.3(5) . . ?
C11 N3 Cu3 121.2(6) . . ?
C11 N3 C15 119.6(8) . . ?
C15 N3 Cu3 119.1(6) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(9) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 Br1 119.9(8) . . ?
C3 C2 Br1 122.2(9) . . ?
C3 C2 C1 118.0(11) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(9) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(9) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 S1 118.2(7) . . ?
N1 C5 C4 121.3(9) . . ?
C4 C5 S1 120.5(7) . . ?
N2 C6 H6 119.6 . . ?
N2 C6 C7 120.7(8) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 Br2 118.8(7) . . ?
C8 C7 Br2 120.9(7) . . ?
C8 C7 C6 120.3(8) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 118.1(8) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.7(8) . . ?
C10 C9 H9 119.2 . . ?
N2 C10 S2 119.9(6) . . ?
N2 C10 C9 118.9(7) . . ?
C9 C10 S2 121.1(6) . . ?
N3 C11 H11 118.8 . . ?
N3 C11 C12 122.4(9) . . ?
C12 C11 H11 118.8 . . ?
Br3 C12 Br3B 22.3(5) . . ?
C11 C12 Br3 120.4(8) . . ?
C11 C12 Br3B 116.2(9) . . ?
C11 C12 C13 120.0(10) . . ?
C13 C12 Br3 118.5(9) . . ?
C13 C12 Br3B 122.4(9) . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.5(11) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(10) . . ?
C15 C14 H14 120.2 . . ?
N3 C15 S3 118.7(7) . . ?
N3 C15 C14 119.9(8) . . ?
C14 C15 S3 121.4(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.175
_oxdiff_exptl_absorpt_empirical_full_min 0.591
_exptl_crystal_preparation       Luminescent
