# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_Cu4_1a-prime4
_database_code_depnum_ccdc_archive 'CCDC 2349373'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H36 Cl4 Cu4 N4 O4'
_chemical_formula_sum            'C52 H36 Cl4 Cu4 N4 O4'
_chemical_formula_weight         1176.81

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3512(2)
_cell_length_b                   30.6297(7)
_cell_length_c                   16.8167(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.298(2)
_cell_angle_gamma                90
_cell_volume                     4803.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4579
_cell_measurement_theta_min      2.6910
_cell_measurement_theta_max      27.4360

_exptl_crystal_description       blocks
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    2.020
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_T_max  0.658
_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) 
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      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            17041
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.429
_diffrn_reflns_theta_max         28.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9598
_reflns_number_gt                7569
_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'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0278P)²+2.6931P] 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         9598
_refine_ls_number_parameters     618
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_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 0.51246(4) 0.14541(2) 0.25415(2) 0.02804(10) Uani 1 1 d . . . . .
Cu2 Cu 0.22064(4) 0.15703(2) 0.24376(2) 0.02772(10) Uani 1 1 d . . . . .
Cu3 Cu 0.33908(4) 0.12277(2) 0.37489(2) 0.02737(10) Uani 1 1 d . . . . .
Cu4 Cu 0.61336(4) 0.10192(2) 0.38726(2) 0.02713(10) Uani 1 1 d . . . . .
O1 O 0.5150(2) 0.20543(6) 0.26690(12) 0.0286(5) Uani 1 1 d . . . . .
C1 C 0.4062(3) 0.23018(10) 0.27008(17) 0.0258(7) Uani 1 1 d . . . . .
N2 N 0.2743(3) 0.21489(8) 0.26821(15) 0.0259(6) Uani 1 1 d . . . . .
C3 C 0.4362(3) 0.27817(10) 0.26998(18) 0.0260(7) Uani 1 1 d . . . . .
C4 C 0.3529(4) 0.30646(11) 0.2220(2) 0.0354(8) Uani 1 1 d . . . . .
H4A H 0.271488 0.295644 0.190941 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3870(4) 0.35018(11) 0.2187(2) 0.0432(9) Uani 1 1 d . . . . .
H5A H 0.329839 0.369230 0.184957 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5030(4) 0.36621(11) 0.2639(2) 0.0437(9) Uani 1 1 d . . . . .
H6A H 0.525729 0.396407 0.262112 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5863(4) 0.33860(11) 0.3119(2) 0.0469(10) Uani 1 1 d . . . . .
H7A H 0.666667 0.349730 0.343421 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5539(3) 0.29453(11) 0.3145(2) 0.0361(8) Uani 1 1 d . . . . .
H8A H 0.613132 0.275480 0.347115 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1639(3) 0.24121(10) 0.29627(19) 0.0283(7) Uani 1 1 d . . . . .
C10 C 0.0324(4) 0.24579(11) 0.2536(2) 0.0373(8) Uani 1 1 d . . . . .
Cl10 Cl 0.00738(11) 0.22123(4) 0.16025(6) 0.0598(3) Uani 1 1 d . . . . .
C11 C -0.0789(4) 0.26882(12) 0.2827(3) 0.0476(10) Uani 1 1 d . . . . .
H11A H -0.168381 0.271281 0.252313 0.057 Uiso 1 1 calc R U . . .
C12 C -0.0584(4) 0.28822(13) 0.3565(3) 0.0500(10) Uani 1 1 d . . . . .
H12A H -0.133546 0.304769 0.376700 0.060 Uiso 1 1 calc R U . . .
C13 C 0.0696(4) 0.28384(12) 0.4010(2) 0.0464(10) Uani 1 1 d . . . . .
H13A H 0.082564 0.296924 0.452300 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1793(4) 0.26048(11) 0.3714(2) 0.0356(8) Uani 1 1 d . . . . .
H14A H 0.267489 0.257413 0.402803 0.043 Uiso 1 1 calc R U . . .
O21 O 0.2429(2) 0.07342(7) 0.33471(13) 0.0319(5) Uani 1 1 d . . . . .
C21 C 0.1646(3) 0.06867(10) 0.27019(19) 0.0251(7) Uani 1 1 d . . . . .
N22 N 0.1395(3) 0.10173(8) 0.22021(15) 0.0250(6) Uani 1 1 d . . . . .
C23 C 0.1119(3) 0.02290(10) 0.25506(19) 0.0264(7) Uani 1 1 d . . . . .
C24 C 0.0981(3) 0.00447(11) 0.1800(2) 0.0359(8) Uani 1 1 d . . . . .
H24A H 0.113701 0.021739 0.134521 0.043 Uiso 1 1 calc R U . . .
C25 C 0.0613(4) -0.03927(12) 0.1708(2) 0.0494(10) Uani 1 1 d . . . . .
H25A H 0.052667 -0.052000 0.119160 0.059 Uiso 1 1 calc R U . . .
C26 C 0.0375(4) -0.06407(12) 0.2365(3) 0.0547(11) Uani 1 1 d . . . . .
H26A H 0.012205 -0.093962 0.230080 0.066 Uiso 1 1 calc R U . . .
C27 C 0.0501(4) -0.04605(12) 0.3113(3) 0.0496(10) Uani 1 1 d . . . . .
H27A H 0.032170 -0.063250 0.356521 0.059 Uiso 1 1 calc R U . . .
C28 C 0.0889(4) -0.00276(11) 0.3205(2) 0.0390(8) Uani 1 1 d . . . . .
H28A H 0.099884 0.009546 0.372476 0.047 Uiso 1 1 calc R U . . .
C29 C 0.0370(3) 0.09950(9) 0.15358(18) 0.0252(7) Uani 1 1 d . . . . .
C30 C 0.0770(3) 0.11027(10) 0.07817(19) 0.0282(7) Uani 1 1 d . . . . .
Cl30 Cl 0.25524(9) 0.12239(3) 0.06525(6) 0.0443(2) Uani 1 1 d . . . . .
C31 C -0.0203(4) 0.11105(10) 0.0127(2) 0.0331(8) Uani 1 1 d . . . . .
H31A H 0.010104 0.118526 -0.038202 0.040 Uiso 1 1 calc R U . . .
C32 C -0.1619(4) 0.10096(11) 0.0211(2) 0.0361(8) Uani 1 1 d . . . . .
H32A H -0.229467 0.101137 -0.024011 0.043 Uiso 1 1 calc R U . . .
C33 C -0.2048(3) 0.09058(10) 0.0955(2) 0.0345(8) Uani 1 1 d . . . . .
H33A H -0.302362 0.083573 0.101607 0.041 Uiso 1 1 calc R U . . .
C34 C -0.1071(3) 0.09034(10) 0.16093(19) 0.0293(7) Uani 1 1 d . . . . .
H34A H -0.138638 0.083806 0.211997 0.035 Uiso 1 1 calc R U . . .
O41 O 0.4067(2) 0.17029(7) 0.43616(12) 0.0278(5) Uani 1 1 d . . . . .
C41 C 0.5361(3) 0.17898(10) 0.46224(17) 0.0236(7) Uani 1 1 d . . . . .
N42 N 0.6412(3) 0.15162(8) 0.45161(14) 0.0244(6) Uani 1 1 d D . . . .
C43 C 0.5541(3) 0.22242(10) 0.50217(17) 0.0249(7) Uani 1 1 d . . . . .
C44 C 0.6769(3) 0.24759(10) 0.49868(19) 0.0293(7) Uani 1 1 d . . . . .
H44A H 0.756781 0.236430 0.473408 0.035 Uiso 1 1 calc R U . . .
C45 C 0.6832(4) 0.28895(11) 0.5320(2) 0.0359(8) Uani 1 1 d . . . . .
H45A H 0.767075 0.306203 0.529195 0.043 Uiso 1 1 calc R U . . .
C46 C 0.5684(4) 0.30512(11) 0.5692(2) 0.0397(9) Uani 1 1 d . . . . .
H46A H 0.572940 0.333529 0.591925 0.048 Uiso 1 1 calc R U . . .
C47 C 0.4469(4) 0.28009(11) 0.5734(2) 0.0388(9) Uani 1 1 d . . . . .
H47A H 0.368024 0.291161 0.599683 0.047 Uiso 1 1 calc R U . . .
C48 C 0.4391(3) 0.23910(10) 0.53982(18) 0.0300(7) Uani 1 1 d . . . . .
H48A H 0.354492 0.222166 0.542454 0.036 Uiso 1 1 calc R U . . .
C49 C 0.7819(2) 0.15627(9) 0.48981(17) 0.0284(11) Uani 0.867(2) 1 d DG U P A 1
C50 C 0.8983(3) 0.15713(11) 0.44305(16) 0.0411(11) Uani 0.867(2) 1 d DG U P A 1
C51 C 1.0370(2) 0.15912(13) 0.4789(2) 0.0590(14) Uani 0.867(2) 1 d DG U P A 1
H51A H 1.116559 0.159704 0.446945 0.071 Uiso 0.867(2) 1 calc R U P A 1
C52 C 1.0593(3) 0.16025(13) 0.5615(2) 0.0658(17) Uani 0.867(2) 1 d G U P A 1
H52A H 1.154095 0.161609 0.586047 0.079 Uiso 0.867(2) 1 calc R U P A 1
C53 C 0.9429(4) 0.15939(12) 0.60831(17) 0.0575(15) Uani 0.867(2) 1 d G U P A 1
H53A H 0.958158 0.160163 0.664778 0.069 Uiso 0.867(2) 1 calc R U P A 1
C54 C 0.8042(3) 0.15740(10) 0.57244(17) 0.0415(11) Uani 0.867(2) 1 d DG U P A 1
H54A H 0.724685 0.156813 0.604408 0.050 Uiso 0.867(2) 1 calc R U P A 1
Cl50 Cl 0.87503(13) 0.15455(4) 0.34210(7) 0.0582(4) Uani 0.867(2) 1 d D . P A 1
C49' C 0.7896(11) 0.1554(5) 0.4782(7) 0.035(8) Uiso 0.133(2) 1 d DG U P A 2
C50' C 0.8344(11) 0.1572(5) 0.5588(7) 0.038(7) Uiso 0.133(2) 1 d DG U P A 2
C51' C 0.9796(12) 0.1604(7) 0.5826(8) 0.028(6) Uiso 0.133(2) 1 d DG U P A 2
H51B H 1.010180 0.161680 0.637753 0.034 Uiso 0.133(2) 1 calc R U P A 2
C52' C 1.0800(10) 0.1619(10) 0.5258(10) 0.046(7) Uiso 0.133(2) 1 d G U P A 2
H52B H 1.179251 0.164143 0.542072 0.055 Uiso 0.133(2) 1 calc R U P A 2
C53' C 1.0353(14) 0.1601(10) 0.4452(9) 0.063(9) Uiso 0.133(2) 1 d G U P A 2
H53B H 1.103904 0.161109 0.406320 0.075 Uiso 0.133(2) 1 calc R U P A 2
C54' C 0.8901(15) 0.1568(7) 0.4214(7) 0.065(9) Uiso 0.133(2) 1 d DG U P A 2
H54B H 0.859485 0.155613 0.366249 0.078 Uiso 0.133(2) 1 calc R U P A 2
Cl5' Cl 0.7192(7) 0.1553(2) 0.6300(4) 0.037(2) Uiso 0.133(2) 1 d D . P A 2
O61 O 0.5328(2) 0.09001(6) 0.21326(12) 0.0295(5) Uani 1 1 d . . . . .
C61 C 0.5587(3) 0.05354(10) 0.24828(19) 0.0260(7) Uani 1 1 d . . . . .
N62 N 0.5881(3) 0.05108(8) 0.32599(15) 0.0257(6) Uani 1 1 d . . . . .
C63 C 0.5585(3) 0.01505(10) 0.19371(18) 0.0266(7) Uani 1 1 d . . . . .
C64 C 0.6668(4) -0.01567(10) 0.1986(2) 0.0349(8) Uani 1 1 d . . . . .
H64A H 0.743117 -0.013581 0.238972 0.042 Uiso 1 1 calc R U . . .
C65 C 0.6632(4) -0.04968(11) 0.1438(2) 0.0469(10) Uani 1 1 d . . . . .
H65A H 0.738211 -0.070662 0.146226 0.056 Uiso 1 1 calc R U . . .
C66 C 0.5519(5) -0.05312(12) 0.0862(2) 0.0507(11) Uani 1 1 d . . . . .
H66A H 0.549201 -0.076802 0.049612 0.061 Uiso 1 1 calc R U . . .
C67 C 0.4446(4) -0.02249(12) 0.0811(2) 0.0462(10) Uani 1 1 d . . . . .
H67A H 0.367031 -0.025096 0.041531 0.055 Uiso 1 1 calc R U . . .
C68 C 0.4497(4) 0.01197(11) 0.13361(19) 0.0337(8) Uani 1 1 d . . . . .
H68A H 0.377795 0.033907 0.128520 0.040 Uiso 1 1 calc R U . . .
C69 C 0.5878(3) 0.01042(10) 0.36630(18) 0.0286(7) Uani 1 1 d . . . . .
C70 C 0.6959(4) 0.00039(11) 0.4247(2) 0.0395(8) Uani 1 1 d . . . . .
Cl70 Cl 0.83136(11) 0.03815(3) 0.44857(6) 0.0555(3) Uani 1 1 d . . . . .
C71 C 0.6951(5) -0.03852(13) 0.4661(2) 0.0591(12) Uani 1 1 d . . . . .
H71A H 0.770717 -0.045341 0.505039 0.071 Uiso 1 1 calc R U . . .
C72 C 0.5836(6) -0.06729(13) 0.4505(2) 0.0621(13) Uani 1 1 d . . . . .
H72A H 0.584156 -0.094535 0.477512 0.075 Uiso 1 1 calc R U . . .
C73 C 0.4727(5) -0.05717(12) 0.3968(2) 0.0500(11) Uani 1 1 d . . . . .
H73A H 0.394174 -0.076696 0.388107 0.060 Uiso 1 1 calc R U . . .
C74 C 0.4744(4) -0.01850(10) 0.3549(2) 0.0372(8) Uani 1 1 d . . . . .
H74A H 0.396445 -0.011590 0.317559 0.045 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 O61 1.846(2) . ?
Cu1 O1 1.851(2) . ?
Cu1 Cu4 2.7128(6) . ?
Cu1 Cu2 2.7445(5) . ?
Cu1 Cu3 2.7796(5) . ?
Cu2 N2 1.879(2) . ?
Cu2 N22 1.886(2) . ?
Cu2 Cu3 2.6125(5) . ?
Cu3 O21 1.860(2) . ?
Cu3 O41 1.866(2) . ?
Cu3 Cu4 2.6362(5) . ?
Cu4 N62 1.872(2) . ?
Cu4 N42 1.875(2) . ?
O1 C1 1.273(3) . ?
C1 N2 1.317(4) . ?
C1 C3 1.496(4) . ?
N2 C9 1.418(4) . ?
C3 C8 1.378(4) . ?
C3 C4 1.384(4) . ?
C4 C5 1.379(4) . ?
C5 C6 1.368(5) . ?
C6 C7 1.370(5) . ?
C7 C8 1.385(4) . ?
C9 C10 1.383(4) . ?
C9 C14 1.392(4) . ?
C10 C11 1.377(5) . ?
C10 Cl10 1.741(4) . ?
C11 C12 1.376(5) . ?
C12 C13 1.370(5) . ?
C13 C14 1.375(5) . ?
O21 C21 1.271(4) . ?
C21 N22 1.326(4) . ?
C21 C23 1.502(4) . ?
N22 C29 1.420(4) . ?
C23 C24 1.380(4) . ?
C23 C28 1.383(4) . ?
C24 C25 1.389(4) . ?
C25 C26 1.373(5) . ?
C26 C27 1.371(5) . ?
C27 C28 1.380(5) . ?
C29 C30 1.388(4) . ?
C29 C34 1.391(4) . ?
C30 C31 1.375(4) . ?
C30 Cl30 1.737(3) . ?
C31 C32 1.377(5) . ?
C32 C33 1.379(5) . ?
C33 C34 1.377(4) . ?
O41 C41 1.283(3) . ?
C41 N42 1.314(4) . ?
C41 C43 1.494(4) . ?
N42 C49 1.428(3) . ?
N42 C49' 1.431(11) . ?
C43 C48 1.386(4) . ?
C43 C44 1.388(4) . ?
C44 C45 1.385(4) . ?
C45 C46 1.374(5) . ?
C46 C47 1.378(5) . ?
C47 C48 1.376(4) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 Cl50 1.697(3) . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C49' C50' 1.3900 . ?
C49' C54' 1.3900 . ?
C50' C51' 1.3900 . ?
C50' Cl5' 1.670(10) . ?
C51' C52' 1.3900 . ?
C52' C53' 1.3900 . ?
C53' C54' 1.3900 . ?
O61 C61 1.277(3) . ?
C61 N62 1.317(4) . ?
C61 C63 1.494(4) . ?
N62 C69 1.418(4) . ?
C63 C64 1.381(4) . ?
C63 C68 1.382(4) . ?
C64 C65 1.389(4) . ?
C65 C66 1.372(5) . ?
C66 C67 1.372(5) . ?
C67 C68 1.375(4) . ?
C69 C74 1.383(4) . ?
C69 C70 1.390(5) . ?
C70 C71 1.381(5) . ?
C70 Cl70 1.740(4) . ?
C71 C72 1.375(6) . ?
C72 C73 1.359(6) . ?
C73 C74 1.379(5) . ?

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
O61 Cu1 O1 162.82(9) . . ?
O61 Cu1 Cu4 79.44(7) . . ?
O1 Cu1 Cu4 113.05(7) . . ?
O61 Cu1 Cu2 103.02(7) . . ?
O1 Cu1 Cu2 83.25(6) . . ?
Cu4 Cu1 Cu2 113.510(17) . . ?
O61 Cu1 Cu3 97.17(6) . . ?
O1 Cu1 Cu3 99.57(6) . . ?
Cu4 Cu1 Cu3 57.352(13) . . ?
Cu2 Cu1 Cu3 56.445(13) . . ?
N2 Cu2 N22 171.78(10) . . ?
N2 Cu2 Cu3 96.01(8) . . ?
N22 Cu2 Cu3 87.42(8) . . ?
N2 Cu2 Cu1 81.96(7) . . ?
N22 Cu2 Cu1 106.23(7) . . ?
Cu3 Cu2 Cu1 62.455(14) . . ?
O21 Cu3 O41 165.73(9) . . ?
O21 Cu3 Cu2 81.77(7) . . ?
O41 Cu3 Cu2 104.91(7) . . ?
O21 Cu3 Cu4 105.85(7) . . ?
O41 Cu3 Cu4 81.83(6) . . ?
Cu2 Cu3 Cu4 120.819(18) . . ?
O21 Cu3 Cu1 103.30(7) . . ?
O41 Cu3 Cu1 90.95(6) . . ?
Cu2 Cu3 Cu1 61.100(14) . . ?
Cu4 Cu3 Cu1 60.051(14) . . ?
N62 Cu4 N42 178.00(11) . . ?
N62 Cu4 Cu3 94.36(8) . . ?
N42 Cu4 Cu3 86.61(7) . . ?
N62 Cu4 Cu1 86.13(8) . . ?
N42 Cu4 Cu1 95.87(8) . . ?
Cu3 Cu4 Cu1 62.597(14) . . ?
C1 O1 Cu1 126.4(2) . . ?
O1 C1 N2 122.5(3) . . ?
O1 C1 C3 115.8(3) . . ?
N2 C1 C3 121.6(3) . . ?
C1 N2 C9 119.6(3) . . ?
C1 N2 Cu2 125.1(2) . . ?
C9 N2 Cu2 114.80(19) . . ?
C8 C3 C4 118.7(3) . . ?
C8 C3 C1 119.9(3) . . ?
C4 C3 C1 121.2(3) . . ?
C5 C4 C3 120.7(3) . . ?
C6 C5 C4 120.1(3) . . ?
C5 C6 C7 119.8(3) . . ?
C6 C7 C8 120.3(3) . . ?
C3 C8 C7 120.3(3) . . ?
C10 C9 C14 117.1(3) . . ?
C10 C9 N2 121.7(3) . . ?
C14 C9 N2 121.0(3) . . ?
C11 C10 C9 122.3(3) . . ?
C11 C10 Cl10 119.2(3) . . ?
C9 C10 Cl10 118.6(3) . . ?
C12 C11 C10 118.9(4) . . ?
C13 C12 C11 120.5(4) . . ?
C12 C13 C14 119.8(4) . . ?
C13 C14 C9 121.4(3) . . ?
C21 O21 Cu3 129.4(2) . . ?
O21 C21 N22 121.1(3) . . ?
O21 C21 C23 114.3(3) . . ?
N22 C21 C23 124.4(3) . . ?
C21 N22 C29 122.7(2) . . ?
C21 N22 Cu2 120.2(2) . . ?
C29 N22 Cu2 116.49(19) . . ?
C24 C23 C28 119.1(3) . . ?
C24 C23 C21 122.9(3) . . ?
C28 C23 C21 117.7(3) . . ?
C23 C24 C25 120.1(3) . . ?
C26 C25 C24 119.9(4) . . ?
C27 C26 C25 120.5(3) . . ?
C26 C27 C28 119.6(4) . . ?
C27 C28 C23 120.8(3) . . ?
C30 C29 C34 117.2(3) . . ?
C30 C29 N22 119.8(3) . . ?
C34 C29 N22 122.7(3) . . ?
C31 C30 C29 121.9(3) . . ?
C31 C30 Cl30 118.7(2) . . ?
C29 C30 Cl30 119.4(2) . . ?
C30 C31 C32 119.9(3) . . ?
C31 C32 C33 119.5(3) . . ?
C34 C33 C32 120.4(3) . . ?
C33 C34 C29 121.2(3) . . ?
C41 O41 Cu3 128.48(19) . . ?
O41 C41 N42 121.1(3) . . ?
O41 C41 C43 114.2(3) . . ?
N42 C41 C43 124.7(3) . . ?
C41 N42 C49 123.3(2) . . ?
C41 N42 C49' 128.6(6) . . ?
C41 N42 Cu4 121.6(2) . . ?
C49 N42 Cu4 115.09(18) . . ?
C49' N42 Cu4 109.6(5) . . ?
C48 C43 C44 119.2(3) . . ?
C48 C43 C41 117.9(3) . . ?
C44 C43 C41 122.8(3) . . ?
C45 C44 C43 120.0(3) . . ?
C46 C45 C44 120.2(3) . . ?
C45 C46 C47 119.9(3) . . ?
C48 C47 C46 120.3(3) . . ?
C47 C48 C43 120.3(3) . . ?
C50 C49 C54 120.0 . . ?
C50 C49 N42 118.8(2) . . ?
C54 C49 N42 121.1(2) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 Cl50 118.80(17) . . ?
C49 C50 Cl50 121.19(17) . . ?
C52 C51 C50 120.0 . . ?
C53 C52 C51 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C49 120.0 . . ?
C50' C49' C54' 120.0 . . ?
C50' C49' N42 121.5(6) . . ?
C54' C49' N42 118.5(6) . . ?
C49' C50' C51' 120.0 . . ?
C49' C50' Cl5' 122.3(6) . . ?
C51' C50' Cl5' 117.7(6) . . ?
C52' C51' C50' 120.0 . . ?
C51' C52' C53' 120.0 . . ?
C54' C53' C52' 120.0 . . ?
C53' C54' C49' 120.0 . . ?
C61 O61 Cu1 130.8(2) . . ?
O61 C61 N62 121.7(3) . . ?
O61 C61 C63 114.5(3) . . ?
N62 C61 C63 123.7(3) . . ?
C61 N62 C69 121.1(3) . . ?
C61 N62 Cu4 120.4(2) . . ?
C69 N62 Cu4 118.2(2) . . ?
C64 C63 C68 119.5(3) . . ?
C64 C63 C61 122.3(3) . . ?
C68 C63 C61 118.0(3) . . ?
C63 C64 C65 119.4(3) . . ?
C66 C65 C64 120.4(4) . . ?
C65 C66 C67 120.3(3) . . ?
C66 C67 C68 119.7(4) . . ?
C67 C68 C63 120.7(3) . . ?
C74 C69 C70 117.7(3) . . ?
C74 C69 N62 121.7(3) . . ?
C70 C69 N62 120.3(3) . . ?
C71 C70 C69 121.1(4) . . ?
C71 C70 Cl70 119.3(3) . . ?
C69 C70 Cl70 119.6(3) . . ?
C72 C71 C70 119.3(4) . . ?
C73 C72 C71 120.7(4) . . ?
C72 C73 C74 119.9(4) . . ?
C73 C74 C69 121.2(4) . . ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.073


####################################################################### 
# 
# 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_Cu4_3a-prime4
_database_code_depnum_ccdc_archive 'CCDC 2349376'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H48 Cl4 Cu4 N8 S4, 0.5(C7 H8)'
_chemical_formula_sum            'C59.50 H52 Cl4 Cu4 N8 S4'
_chemical_formula_weight         1403.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.2309(3)
_cell_length_b                   13.7555(5)
_cell_length_c                   21.4692(10)
_cell_angle_alpha                76.317(4)
_cell_angle_beta                 81.511(3)
_cell_angle_gamma                80.941(3)
_cell_volume                     2879.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5955
_cell_measurement_theta_min      4.2460
_cell_measurement_theta_max      73.3940

_exptl_crystal_description       'thin needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             1426
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.104
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
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      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            16480
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.334
_diffrn_reflns_theta_max         73.970
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             10969
_reflns_number_gt                8288
_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, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0398P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10969
_refine_ls_number_parameters     753
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_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 -0.00167(6) 0.00429(4) 0.74975(3) 0.02515(12) Uani 1 1 d . . . . .
Cu2 Cu 0.24882(5) 0.03649(4) 0.72307(3) 0.02476(12) Uani 1 1 d . . . . .
Cu3 Cu 0.06281(6) 0.12985(4) 0.80759(2) 0.02418(12) Uani 1 1 d . . . . .
Cu4 Cu 0.17866(6) -0.05879(4) 0.84066(3) 0.02510(12) Uani 1 1 d . . . . .
S1 S 0.08510(9) 0.11144(6) 0.66159(4) 0.02512(18) Uani 1 1 d . . . . .
C1 C 0.0448(4) 0.2339(3) 0.67570(17) 0.0229(7) Uani 1 1 d . . . . .
N2 N 0.0222(3) 0.2471(2) 0.73533(14) 0.0238(6) Uani 1 1 d . . . . .
C3 C -0.0234(4) 0.3446(3) 0.74692(16) 0.0233(7) Uani 1 1 d . . . . .
C4 C -0.1563(4) 0.3874(3) 0.74219(17) 0.0254(7) Uani 1 1 d . . . . .
Cl4 Cl -0.26617(10) 0.32291(8) 0.71865(5) 0.0380(2) Uani 1 1 d . . . . .
C5 C -0.2024(4) 0.4818(3) 0.75638(19) 0.0324(8) Uani 1 1 d . . . . .
H5A H -0.292295 0.510410 0.752139 0.039 Uiso 1 1 calc R U . . .
C6 C -0.1169(5) 0.5336(3) 0.77663(19) 0.0327(9) Uani 1 1 d . . . . .
H6A H -0.148054 0.597386 0.786921 0.039 Uiso 1 1 calc R U . . .
C7 C 0.0147(5) 0.4916(3) 0.78179(19) 0.0320(8) Uani 1 1 d . . . . .
H7A H 0.073791 0.527326 0.795234 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0611(4) 0.3980(3) 0.76755(17) 0.0265(7) Uani 1 1 d . . . . .
H8A H 0.151159 0.370077 0.771876 0.032 Uiso 1 1 calc R U . . .
N9 N 0.0334(3) 0.31154(17) 0.62381(14) 0.0289(7) Uani 1 1 d D . . . .
H9 H 0.017(5) 0.3737(2) 0.6322(3) 0.034(12) Uiso 1 1 d D . . . .
C10 C 0.0864(4) 0.3073(3) 0.55774(18) 0.0341(9) Uani 1 1 d . . . . .
H10A H 0.105472 0.235645 0.554608 0.041 Uiso 1 1 calc R U . . .
H10B H 0.171974 0.335855 0.547508 0.041 Uiso 1 1 calc R U . . .
C11 C -0.0039(4) 0.3625(3) 0.50788(17) 0.0240(7) Uani 1 1 d . . . . .
C12 C -0.1415(4) 0.3853(3) 0.5227(2) 0.0331(8) Uani 1 1 d . . . . .
H12A H -0.180428 0.369642 0.566250 0.040 Uiso 1 1 calc R U . . .
C13 C -0.2214(5) 0.4304(3) 0.4744(2) 0.0388(10) Uani 1 1 d . . . . .
H13A H -0.314854 0.445252 0.484928 0.047 Uiso 1 1 calc R U . . .
C14 C -0.1647(5) 0.4542(3) 0.4103(2) 0.0399(10) Uani 1 1 d . . . . .
H14A H -0.219381 0.484669 0.376939 0.048 Uiso 1 1 calc R U . . .
C15 C -0.0286(5) 0.4331(3) 0.3956(2) 0.0383(10) Uani 1 1 d . . . . .
H15A H 0.010481 0.448914 0.352040 0.046 Uiso 1 1 calc R U . . .
C16 C 0.0507(4) 0.3890(3) 0.44422(18) 0.0294(8) Uani 1 1 d . . . . .
H16A H 0.144489 0.376674 0.433748 0.035 Uiso 1 1 calc R U . . .
S21 S -0.12553(9) 0.04500(6) 0.83770(4) 0.02427(17) Uani 1 1 d . . . . .
C21 C -0.0919(4) -0.0571(3) 0.90288(17) 0.0244(7) Uani 1 1 d . . . . .
N22 N 0.0299(3) -0.1031(2) 0.90786(15) 0.0251(6) Uani 1 1 d . . . . .
C23 C 0.0526(4) -0.1852(3) 0.96177(18) 0.0254(7) Uani 1 1 d . . . . .
C24 C 0.0648(4) -0.2854(3) 0.95658(18) 0.0252(7) Uani 1 1 d . . . . .
Cl24 Cl 0.04070(11) -0.31236(7) 0.88442(5) 0.0348(2) Uani 1 1 d . . . . .
C25 C 0.0985(4) -0.3643(3) 1.00739(19) 0.0304(8) Uani 1 1 d . . . . .
H25A H 0.106606 -0.432044 1.002686 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1203(5) -0.3444(3) 1.0649(2) 0.0374(9) Uani 1 1 d . . . . .
H26A H 0.143654 -0.398297 1.099828 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1081(5) -0.2462(3) 1.0713(2) 0.0396(10) Uani 1 1 d . . . . .
H27A H 0.122752 -0.232557 1.110928 0.048 Uiso 1 1 calc R U . . .
C28 C 0.0746(4) -0.1668(3) 1.0208(2) 0.0327(8) Uani 1 1 d . . . . .
H28A H 0.066507 -0.099344 1.026058 0.039 Uiso 1 1 calc R U . . .
N29 N -0.1948(3) -0.0802(3) 0.94891(14) 0.0384(8) Uani 1 1 d D . . . .
H29 H -0.1682(10) -0.1260(5) 0.9836(2) 0.042(14) Uiso 1 1 d D . . . .
C30 C -0.3350(4) -0.0630(4) 0.9381(2) 0.0447(11) Uani 1 1 d . . . . .
H30A H -0.344458 -0.017845 0.895203 0.054 Uiso 1 1 calc R U . . .
H30B H -0.387130 -0.028207 0.970967 0.054 Uiso 1 1 calc R U . . .
C31 C -0.3930(4) -0.1594(3) 0.94115(19) 0.0344(9) Uani 1 1 d . . . . .
C32 C -0.3163(5) -0.2517(4) 0.9435(2) 0.0440(11) Uani 1 1 d . . . . .
H32A H -0.222282 -0.255930 0.941788 0.053 Uiso 1 1 calc R U . . .
C33 C -0.3736(6) -0.3389(4) 0.9483(3) 0.0507(12) Uani 1 1 d . . . . .
H33A H -0.319214 -0.401902 0.949530 0.061 Uiso 1 1 calc R U . . .
C34 C -0.5092(6) -0.3331(5) 0.9511(3) 0.0596(14) Uani 1 1 d . . . . .
H34A H -0.549735 -0.392340 0.955787 0.072 Uiso 1 1 calc R U . . .
C35 C -0.5858(6) -0.2413(5) 0.9473(3) 0.0665(17) Uani 1 1 d . . . . .
H35A H -0.679443 -0.237045 0.947317 0.080 Uiso 1 1 calc R U . . .
C36 C -0.5297(5) -0.1548(4) 0.9433(3) 0.0516(13) Uani 1 1 d . . . . .
H36A H -0.584854 -0.092139 0.941958 0.062 Uiso 1 1 calc R U . . .
S41 S 0.27801(9) -0.13570(6) 0.76011(4) 0.02586(18) Uani 1 1 d . . . . .
C41 C 0.1483(4) -0.1868(3) 0.73805(17) 0.0235(7) Uani 1 1 d . . . . .
N42 N 0.0287(3) -0.1355(2) 0.73571(16) 0.0263(6) Uani 1 1 d . . . . .
C43 C -0.0828(4) -0.1745(3) 0.7230(2) 0.0300(8) Uani 1 1 d . . . . .
C44 C -0.1005(5) -0.1846(3) 0.6615(2) 0.0383(10) Uani 1 1 d . . . . .
Cl44 Cl 0.02097(15) -0.15578(11) 0.59749(6) 0.0548(3) Uani 1 1 d . . . . .
C45 C -0.2197(6) -0.2126(4) 0.6503(3) 0.0520(14) Uani 1 1 d . . . . .
H45A H -0.231178 -0.219864 0.608577 0.062 Uiso 1 1 calc R U . . .
C46 C -0.3207(5) -0.2296(4) 0.7011(3) 0.0508(13) Uani 1 1 d . . . . .
H46A H -0.401143 -0.249275 0.693878 0.061 Uiso 1 1 calc R U . . .
C47 C -0.3063(5) -0.2186(3) 0.7613(3) 0.0436(11) Uani 1 1 d . . . . .
H47A H -0.376701 -0.229348 0.795323 0.052 Uiso 1 1 calc R U . . .
C48 C -0.1881(4) -0.1915(3) 0.7722(2) 0.0322(8) Uani 1 1 d . . . . .
H48A H -0.178402 -0.184275 0.814194 0.039 Uiso 1 1 calc R U . . .
N49 N 0.1755(3) -0.2806(2) 0.72547(14) 0.0296(7) Uani 1 1 d D . . . .
H49 H 0.1145(4) -0.2979(5) 0.7053(2) 0.023(10) Uiso 1 1 d D . . . .
C50 C 0.3017(4) -0.3456(3) 0.7304(2) 0.0301(8) Uani 1 1 d . . . . .
H50A H 0.283187 -0.415078 0.751336 0.036 Uiso 1 1 calc R U . . .
H50B H 0.352721 -0.323137 0.758962 0.036 Uiso 1 1 calc R U . . .
C51 C 0.3883(4) -0.3486(3) 0.6673(2) 0.0281(8) Uani 1 1 d . . . . .
C52 C 0.3918(5) -0.2646(3) 0.6162(2) 0.0349(9) Uani 1 1 d . . . . .
H52A H 0.336600 -0.203429 0.620018 0.042 Uiso 1 1 calc R U . . .
C53 C 0.4761(5) -0.2701(4) 0.5599(2) 0.0432(10) Uani 1 1 d . . . . .
H53A H 0.478524 -0.212373 0.525354 0.052 Uiso 1 1 calc R U . . .
C54 C 0.5553(5) -0.3575(4) 0.5535(2) 0.0489(12) Uani 1 1 d . . . . .
H54A H 0.611593 -0.360845 0.514500 0.059 Uiso 1 1 calc R U . . .
C55 C 0.5537(5) -0.4421(4) 0.6044(3) 0.0515(12) Uani 1 1 d . . . . .
H55A H 0.609037 -0.503087 0.600283 0.062 Uiso 1 1 calc R U . . .
C56 C 0.4708(4) -0.4366(3) 0.6608(2) 0.0373(9) Uani 1 1 d . . . . .
H56A H 0.470477 -0.493971 0.695640 0.045 Uiso 1 1 calc R U . . .
S61 S 0.24164(9) 0.08248(7) 0.86336(4) 0.02518(18) Uani 1 1 d . . . . .
C61 C 0.3793(4) 0.1173(3) 0.80616(18) 0.0237(7) Uani 1 1 d . . . . .
N62 N 0.3873(3) 0.1025(2) 0.74774(15) 0.0250(6) Uani 1 1 d . . . . .
C63 C 0.5020(4) 0.1250(3) 0.70415(18) 0.0249(7) Uani 1 1 d . . . . .
C64 C 0.5007(4) 0.2106(3) 0.65422(19) 0.0291(8) Uani 1 1 d . . . . .
Cl64 Cl 0.35916(11) 0.29888(8) 0.64985(6) 0.0461(3) Uani 1 1 d . . . . .
C65 C 0.6102(4) 0.2282(3) 0.6085(2) 0.0353(9) Uani 1 1 d . . . . .
H65A H 0.606152 0.287105 0.574751 0.042 Uiso 1 1 calc R U . . .
C66 C 0.7247(5) 0.1603(3) 0.6120(2) 0.0379(9) Uani 1 1 d . . . . .
H66A H 0.799459 0.171742 0.580485 0.045 Uiso 1 1 calc R U . . .
C67 C 0.7305(4) 0.0749(3) 0.6621(2) 0.0359(9) Uani 1 1 d . . . . .
H67A H 0.809974 0.028781 0.665354 0.043 Uiso 1 1 calc R U . . .
C68 C 0.6205(4) 0.0572(3) 0.7070(2) 0.0328(9) Uani 1 1 d . . . . .
H68A H 0.624923 -0.001973 0.740534 0.039 Uiso 1 1 calc R U . . .
N69 N 0.4775(3) 0.1549(2) 0.82594(13) 0.0305(7) Uani 1 1 d D . . . .
H69 H 0.5383(5) 0.1714(13) 0.7917(2) 0.020(10) Uiso 1 1 d D . . . .
C70 C 0.4750(4) 0.1837(3) 0.88734(19) 0.0314(8) Uani 1 1 d . . . . .
H70A H 0.565762 0.167385 0.900865 0.038 Uiso 1 1 calc R U . . .
H70B H 0.415577 0.142966 0.920457 0.038 Uiso 1 1 calc R U . . .
C71 C 0.4282(4) 0.2940(3) 0.88498(18) 0.0297(8) Uani 1 1 d . . . . .
C72 C 0.2922(4) 0.3285(3) 0.8953(2) 0.0366(9) Uani 1 1 d . . . . .
H72A H 0.228404 0.282546 0.902470 0.044 Uiso 1 1 calc R U . . .
C73 C 0.2502(5) 0.4298(4) 0.8951(2) 0.0413(10) Uani 1 1 d . . . . .
H73A H 0.157967 0.452539 0.903075 0.050 Uiso 1 1 calc R U . . .
C74 C 0.3411(5) 0.4969(3) 0.8834(2) 0.0396(10) Uani 1 1 d . . . . .
H74A H 0.311854 0.565880 0.883648 0.048 Uiso 1 1 calc R U . . .
C75 C 0.4761(5) 0.4645(3) 0.8712(2) 0.0436(11) Uani 1 1 d . . . . .
H75A H 0.538857 0.511501 0.861649 0.052 Uiso 1 1 calc R U . . .
C76 C 0.5186(5) 0.3635(3) 0.8729(2) 0.0394(10) Uani 1 1 d . . . . .
H76A H 0.611173 0.341314 0.865712 0.047 Uiso 1 1 calc R U . . .
C80 C 0.2401(16) 0.0188(12) 0.5069(8) 0.102(6) Uani 0.5 1 d D U P A -1
H80A H 0.207041 0.080215 0.476900 0.154 Uiso 0.5 1 calc R U P A -1
H80B H 0.203417 0.022979 0.551163 0.154 Uiso 0.5 1 calc R U P A -1
H80C H 0.212303 -0.039936 0.496460 0.154 Uiso 0.5 1 calc R U P A -1
C81 C 0.3900(7) 0.0081(8) 0.5011(4) 0.057(4) Uani 0.5 1 d G U P A -1
C82 C 0.4645(9) 0.0046(9) 0.4419(4) 0.036(3) Uani 0.5 1 d DG U P A -1
H82A H 0.420876 0.011448 0.404676 0.043 Uiso 0.5 1 calc R U P A -1
C83 C 0.6029(9) -0.0089(11) 0.4371(6) 0.063(4) Uani 0.5 1 d G U P A -1
H83A H 0.653801 -0.011335 0.396581 0.075 Uiso 0.5 1 calc R U P A -1
C84 C 0.6667(7) -0.0189(11) 0.4915(8) 0.084(5) Uani 0.5 1 d G U P A -1
H84A H 0.761295 -0.028174 0.488206 0.101 Uiso 0.5 1 calc R U P A -1
C85 C 0.5922(11) -0.0154(10) 0.5507(7) 0.082(5) Uani 0.5 1 d G U P A -1
H85A H 0.635866 -0.022231 0.587925 0.098 Uiso 0.5 1 calc R U P A -1
C86 C 0.4539(11) -0.0019(8) 0.5555(4) 0.062(5) Uani 0.5 1 d DG U P A -1
H86A H 0.402941 0.000551 0.596021 0.074 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
Cu1 N42 1.986(3) . ?
Cu1 S21 2.2484(10) . ?
Cu1 S1 2.2670(10) . ?
Cu1 Cu3 2.5642(7) . ?
Cu1 Cu2 2.6260(8) . ?
Cu1 Cu4 2.7792(8) . ?
Cu2 N62 1.992(3) . ?
Cu2 S1 2.2530(10) . ?
Cu2 S41 2.2996(10) . ?
Cu2 Cu4 2.6081(8) . ?
Cu2 Cu3 2.8065(8) . ?
Cu3 N2 1.994(3) . ?
Cu3 S61 2.2601(10) . ?
Cu3 S21 2.3402(10) . ?
Cu3 Cu4 2.6552(7) . ?
Cu4 N22 1.999(3) . ?
Cu4 S41 2.2696(10) . ?
Cu4 S61 2.3160(10) . ?
S1 C1 1.757(4) . ?
C1 N2 1.317(5) . ?
C1 N9 1.353(4) . ?
N2 C3 1.416(4) . ?
C3 C8 1.397(5) . ?
C3 C4 1.402(5) . ?
C4 C5 1.398(5) . ?
C4 Cl4 1.733(4) . ?
C5 C6 1.384(6) . ?
C6 C7 1.389(6) . ?
C7 C8 1.387(6) . ?
N9 C10 1.453(5) . ?
C10 C11 1.505(5) . ?
C11 C16 1.384(5) . ?
C11 C12 1.399(6) . ?
C12 C13 1.383(6) . ?
C13 C14 1.397(7) . ?
C14 C15 1.381(7) . ?
C15 C16 1.383(6) . ?
S21 C21 1.763(4) . ?
C21 N22 1.312(5) . ?
C21 N29 1.356(5) . ?
N22 C23 1.431(5) . ?
C23 C24 1.393(5) . ?
C23 C28 1.405(6) . ?
C24 C25 1.386(5) . ?
C24 Cl24 1.736(4) . ?
C25 C26 1.382(6) . ?
C26 C27 1.375(7) . ?
C27 C28 1.385(6) . ?
N29 C30 1.460(6) . ?
C30 C31 1.519(7) . ?
C31 C32 1.378(7) . ?
C31 C36 1.385(6) . ?
C32 C33 1.393(7) . ?
C33 C34 1.369(8) . ?
C34 C35 1.369(9) . ?
C35 C36 1.380(9) . ?
S41 C41 1.765(4) . ?
C41 N42 1.314(5) . ?
C41 N49 1.358(4) . ?
N42 C43 1.420(5) . ?
C43 C44 1.399(6) . ?
C43 C48 1.400(6) . ?
C44 C45 1.405(7) . ?
C44 Cl44 1.727(5) . ?
C45 C46 1.391(8) . ?
C46 C47 1.367(8) . ?
C47 C48 1.387(6) . ?
N49 C50 1.453(5) . ?
C50 C51 1.510(6) . ?
C51 C56 1.386(6) . ?
C51 C52 1.393(6) . ?
C52 C53 1.389(6) . ?
C53 C54 1.364(8) . ?
C54 C55 1.395(8) . ?
C55 C56 1.383(7) . ?
S61 C61 1.773(4) . ?
C61 N62 1.306(5) . ?
C61 N69 1.360(5) . ?
N62 C63 1.415(5) . ?
C63 C64 1.391(5) . ?
C63 C68 1.408(6) . ?
C64 C65 1.388(6) . ?
C64 Cl64 1.736(4) . ?
C65 C66 1.379(7) . ?
C66 C67 1.392(7) . ?
C67 C68 1.382(6) . ?
N69 C70 1.459(5) . ?
C70 C71 1.509(5) . ?
C71 C76 1.388(6) . ?
C71 C72 1.400(6) . ?
C72 C73 1.392(6) . ?
C73 C74 1.368(7) . ?
C74 C75 1.389(7) . ?
C75 C76 1.382(7) . ?
C80 C81 1.507(18) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?

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
N42 Cu1 S21 122.28(10) . . ?
N42 Cu1 S1 110.20(10) . . ?
S21 Cu1 S1 127.19(4) . . ?
N42 Cu1 Cu3 146.90(10) . . ?
S21 Cu1 Cu3 57.74(3) . . ?
S1 Cu1 Cu3 81.96(3) . . ?
N42 Cu1 Cu2 96.03(10) . . ?
S21 Cu1 Cu2 120.54(3) . . ?
S1 Cu1 Cu2 54.23(3) . . ?
Cu3 Cu1 Cu2 65.45(2) . . ?
N42 Cu1 Cu4 87.57(10) . . ?
S21 Cu1 Cu4 78.76(3) . . ?
S1 Cu1 Cu4 110.62(3) . . ?
Cu3 Cu1 Cu4 59.43(2) . . ?
Cu2 Cu1 Cu4 57.61(2) . . ?
N62 Cu2 S1 127.10(9) . . ?
N62 Cu2 S41 112.17(9) . . ?
S1 Cu2 S41 120.64(4) . . ?
N62 Cu2 Cu4 94.59(9) . . ?
S1 Cu2 Cu4 117.48(3) . . ?
S41 Cu2 Cu4 54.65(3) . . ?
N62 Cu2 Cu1 143.57(10) . . ?
S1 Cu2 Cu1 54.73(3) . . ?
S41 Cu2 Cu1 80.53(3) . . ?
Cu4 Cu2 Cu1 64.14(2) . . ?
N62 Cu2 Cu3 87.68(10) . . ?
S1 Cu2 Cu3 76.91(3) . . ?
S41 Cu2 Cu3 111.03(3) . . ?
Cu4 Cu2 Cu3 58.594(19) . . ?
Cu1 Cu2 Cu3 56.212(19) . . ?
N2 Cu3 S61 131.04(10) . . ?
N2 Cu3 S21 107.71(10) . . ?
S61 Cu3 S21 121.02(4) . . ?
N2 Cu3 Cu1 92.81(9) . . ?
S61 Cu3 Cu1 118.31(3) . . ?
S21 Cu3 Cu1 54.34(3) . . ?
N2 Cu3 Cu4 146.20(9) . . ?
S61 Cu3 Cu4 55.52(3) . . ?
S21 Cu3 Cu4 79.88(3) . . ?
Cu1 Cu3 Cu4 64.32(2) . . ?
N2 Cu3 Cu2 90.26(9) . . ?
S61 Cu3 Cu2 77.78(3) . . ?
S21 Cu3 Cu2 110.49(3) . . ?
Cu1 Cu3 Cu2 58.33(2) . . ?
Cu4 Cu3 Cu2 56.97(2) . . ?
N22 Cu4 S41 127.28(9) . . ?
N22 Cu4 S61 107.19(9) . . ?
S41 Cu4 S61 125.45(4) . . ?
N22 Cu4 Cu2 147.23(9) . . ?
S41 Cu4 Cu2 55.74(3) . . ?
S61 Cu4 Cu2 81.11(3) . . ?
N22 Cu4 Cu3 94.47(9) . . ?
S41 Cu4 Cu3 117.66(3) . . ?
S61 Cu4 Cu3 53.56(3) . . ?
Cu2 Cu4 Cu3 64.44(2) . . ?
N22 Cu4 Cu1 89.42(9) . . ?
S41 Cu4 Cu1 77.74(3) . . ?
S61 Cu4 Cu1 108.53(3) . . ?
Cu2 Cu4 Cu1 58.24(2) . . ?
Cu3 Cu4 Cu1 56.253(19) . . ?
C1 S1 Cu2 105.68(12) . . ?
C1 S1 Cu1 107.38(12) . . ?
Cu2 S1 Cu1 71.04(3) . . ?
N2 C1 N9 122.5(3) . . ?
N2 C1 S1 119.8(3) . . ?
N9 C1 S1 117.7(3) . . ?
C1 N2 C3 119.8(3) . . ?
C1 N2 Cu3 119.0(2) . . ?
C3 N2 Cu3 121.1(2) . . ?
C8 C3 C4 118.0(3) . . ?
C8 C3 N2 120.6(3) . . ?
C4 C3 N2 121.2(3) . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 Cl4 119.0(3) . . ?
C3 C4 Cl4 119.9(3) . . ?
C6 C5 C4 119.9(4) . . ?
C5 C6 C7 119.5(4) . . ?
C8 C7 C6 120.8(4) . . ?
C7 C8 C3 120.6(4) . . ?
C1 N9 C10 125.4(3) . . ?
N9 C10 C11 114.7(3) . . ?
C16 C11 C12 118.5(4) . . ?
C16 C11 C10 118.6(4) . . ?
C12 C11 C10 122.9(3) . . ?
C13 C12 C11 120.6(4) . . ?
C12 C13 C14 120.0(4) . . ?
C15 C14 C13 119.6(4) . . ?
C14 C15 C16 120.1(4) . . ?
C15 C16 C11 121.2(4) . . ?
C21 S21 Cu1 106.45(13) . . ?
C21 S21 Cu3 108.02(13) . . ?
Cu1 S21 Cu3 67.92(3) . . ?
N22 C21 N29 122.4(3) . . ?
N22 C21 S21 120.5(3) . . ?
N29 C21 S21 116.9(3) . . ?
C21 N22 C23 118.6(3) . . ?
C21 N22 Cu4 120.1(3) . . ?
C23 N22 Cu4 121.4(2) . . ?
C24 C23 C28 117.6(3) . . ?
C24 C23 N22 121.9(3) . . ?
C28 C23 N22 120.3(3) . . ?
C25 C24 C23 121.5(4) . . ?
C25 C24 Cl24 119.0(3) . . ?
C23 C24 Cl24 119.5(3) . . ?
C26 C25 C24 119.9(4) . . ?
C27 C26 C25 119.6(4) . . ?
C26 C27 C28 120.9(4) . . ?
C27 C28 C23 120.5(4) . . ?
C21 N29 C30 125.1(3) . . ?
N29 C30 C31 113.4(4) . . ?
C32 C31 C36 118.4(5) . . ?
C32 C31 C30 123.1(4) . . ?
C36 C31 C30 118.5(4) . . ?
C31 C32 C33 121.4(5) . . ?
C34 C33 C32 119.4(5) . . ?
C35 C34 C33 119.6(5) . . ?
C34 C35 C36 121.2(5) . . ?
C35 C36 C31 120.0(5) . . ?
C41 S41 Cu4 104.40(12) . . ?
C41 S41 Cu2 108.83(12) . . ?
Cu4 S41 Cu2 69.61(3) . . ?
N42 C41 N49 121.8(3) . . ?
N42 C41 S41 120.1(3) . . ?
N49 C41 S41 118.1(3) . . ?
C41 N42 C43 123.4(3) . . ?
C41 N42 Cu1 119.7(2) . . ?
C43 N42 Cu1 117.0(2) . . ?
C44 C43 C48 117.9(4) . . ?
C44 C43 N42 123.2(4) . . ?
C48 C43 N42 118.4(4) . . ?
C43 C44 C45 120.7(5) . . ?
C43 C44 Cl44 120.1(3) . . ?
C45 C44 Cl44 119.1(4) . . ?
C46 C45 C44 119.0(5) . . ?
C47 C46 C45 121.2(4) . . ?
C46 C47 C48 119.5(5) . . ?
C47 C48 C43 121.6(4) . . ?
C41 N49 C50 126.1(3) . . ?
N49 C50 C51 115.6(3) . . ?
C56 C51 C52 118.8(4) . . ?
C56 C51 C50 119.0(4) . . ?
C52 C51 C50 122.1(4) . . ?
C53 C52 C51 120.1(4) . . ?
C54 C53 C52 120.7(5) . . ?
C53 C54 C55 119.9(5) . . ?
C56 C55 C54 119.5(4) . . ?
C55 C56 C51 120.9(4) . . ?
C61 S61 Cu3 104.90(12) . . ?
C61 S61 Cu4 106.90(12) . . ?
Cu3 S61 Cu4 70.92(3) . . ?
N62 C61 N69 121.8(3) . . ?
N62 C61 S61 120.1(3) . . ?
N69 C61 S61 118.1(3) . . ?
C61 N62 C63 119.1(3) . . ?
C61 N62 Cu2 120.4(3) . . ?
C63 N62 Cu2 120.2(2) . . ?
C64 C63 C68 117.1(4) . . ?
C64 C63 N62 122.1(3) . . ?
C68 C63 N62 120.7(3) . . ?
C65 C64 C63 121.9(4) . . ?
C65 C64 Cl64 119.0(3) . . ?
C63 C64 Cl64 119.1(3) . . ?
C66 C65 C64 119.9(4) . . ?
C65 C66 C67 119.7(4) . . ?
C68 C67 C66 120.0(4) . . ?
C67 C68 C63 121.3(4) . . ?
C61 N69 C70 127.0(3) . . ?
N69 C70 C71 113.7(3) . . ?
C76 C71 C72 118.5(4) . . ?
C76 C71 C70 120.9(4) . . ?
C72 C71 C70 120.6(4) . . ?
C73 C72 C71 120.2(4) . . ?
C74 C73 C72 120.3(4) . . ?
C73 C74 C75 120.2(4) . . ?
C76 C75 C74 119.7(4) . . ?
C75 C76 C71 121.1(4) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C80 120.1(7) . . ?
C86 C81 C80 119.9(7) . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C84 C85 C86 120.0 . . ?
C85 C86 C81 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N49 H49 Cl44 0.9000(1) 2.831(6) 3.346(3) 117.7(5) . yes

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.089


####################################################################### 
# 
# 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_Cu4_3b-prime4
_database_code_depnum_ccdc_archive 'CCDC 2349377'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H48 Br4 Cu4 N8 S4, 0.5(C7 H8)'
_chemical_formula_sum            'C59.50 H52 Br4 Cu4 N8 S4'
_chemical_formula_weight         1581.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.3465(5)
_cell_length_b                   13.9442(4)
_cell_length_c                   21.4846(10)
_cell_angle_alpha                75.376(4)
_cell_angle_beta                 81.788(4)
_cell_angle_gamma                81.693(3)
_cell_volume                     2949.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5171
_cell_measurement_theta_min      4.2740
_cell_measurement_theta_max      73.6760

_exptl_crystal_description       plates
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             1570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    6.491
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
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      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            16916
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.480
_diffrn_reflns_theta_max         73.736
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             11244
_reflns_number_gt                8496
_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, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0409P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11244
_refine_ls_number_parameters     773
_refine_ls_number_restraints     444
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.003
_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 0.73829(6) 0.53764(5) 0.72063(3) 0.03640(14) Uani 1 1 d . . . . .
Cu2 Cu 0.67343(6) 0.43808(5) 0.83869(3) 0.03698(15) Uani 1 1 d . . . . .
Cu3 Cu 0.49294(6) 0.50074(5) 0.74680(3) 0.03651(14) Uani 1 1 d . . . . .
Cu4 Cu 0.55658(6) 0.62276(5) 0.80701(3) 0.03720(14) Uani 1 1 d . . . . .
C1 C 0.6443(4) 0.3148(3) 0.7353(2) 0.0363(9) Uani 1 1 d . . . . .
S1 S 0.77204(10) 0.36712(8) 0.75732(6) 0.0373(2) Uani 1 1 d . . . . .
N2 N 0.5274(3) 0.3636(3) 0.7318(2) 0.0376(8) Uani 1 1 d . . . . .
C3 C 0.4194(4) 0.3222(3) 0.7195(3) 0.0422(10) Uani 1 1 d . . . . .
C4 C 0.4010(5) 0.3129(4) 0.6583(3) 0.0504(12) Uani 1 1 d . . . . .
Br4 Br 0.52686(7) 0.35475(6) 0.58671(3) 0.06962(18) Uani 1 1 d . . . . .
C5 C 0.2860(6) 0.2806(5) 0.6475(4) 0.0617(15) Uani 1 1 d . . . . .
H5A H 0.275182 0.275175 0.605386 0.074 Uiso 1 1 calc R U . . .
C6 C 0.1892(6) 0.2568(5) 0.6974(4) 0.0660(17) Uani 1 1 d . . . . .
H6A H 0.111798 0.233756 0.690304 0.079 Uiso 1 1 calc R U . . .
C7 C 0.2049(5) 0.2665(4) 0.7585(4) 0.0599(15) Uani 1 1 d . . . . .
H7A H 0.136532 0.250781 0.792622 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3133(5) 0.2972(3) 0.7709(3) 0.0494(12) Uani 1 1 d . . . . .
H8A H 0.320931 0.302783 0.813375 0.059 Uiso 1 1 calc R U . . .
N9 N 0.6734(3) 0.2211(3) 0.72477(18) 0.0429(9) Uani 1 1 d D . . . .
H9 H 0.6072(4) 0.2019(5) 0.7096(3) 0.061(18) Uiso 1 1 d D . . . .
C10 C 0.7970(4) 0.1578(3) 0.7330(3) 0.0423(10) Uani 1 1 d . . . . .
H10A H 0.777777 0.089050 0.754810 0.051 Uiso 1 1 calc R U . . .
H10B H 0.845204 0.181266 0.761862 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8854(4) 0.1548(3) 0.6709(3) 0.0395(9) Uani 1 1 d . . . . .
C12 C 0.8924(5) 0.2360(4) 0.6189(3) 0.0463(11) Uani 1 1 d . . . . .
H12A H 0.837892 0.296283 0.621123 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9777(5) 0.2318(5) 0.5631(3) 0.0544(12) Uani 1 1 d . . . . .
H13A H 0.980492 0.288384 0.527561 0.065 Uiso 1 1 calc R U . . .
C14 C 1.0585(6) 0.1444(5) 0.5598(3) 0.0646(16) Uani 1 1 d . . . . .
H14A H 1.117415 0.141041 0.521985 0.077 Uiso 1 1 calc R U . . .
C15 C 1.0531(6) 0.0628(5) 0.6112(4) 0.0652(16) Uani 1 1 d . . . . .
H15A H 1.108450 0.002950 0.608829 0.078 Uiso 1 1 calc R U . . .
C16 C 0.9673(5) 0.0671(4) 0.6666(3) 0.0497(12) Uani 1 1 d . . . . .
H16A H 0.964183 0.010074 0.701809 0.060 Uiso 1 1 calc R U . . .
C21 C 0.5391(4) 0.7328(3) 0.6757(2) 0.0334(8) Uani 1 1 d . . . . .
S21 S 0.57518(10) 0.61319(8) 0.65928(5) 0.0371(2) Uani 1 1 d . . . . .
N22 N 0.5191(3) 0.7421(3) 0.73461(17) 0.0340(7) Uani 1 1 d . . . . .
C23 C 0.4765(4) 0.8375(3) 0.7475(2) 0.0336(8) Uani 1 1 d . . . . .
C24 C 0.3477(4) 0.8818(3) 0.7436(2) 0.0382(9) Uani 1 1 d . . . . .
Br24 Br 0.22407(5) 0.81438(4) 0.71881(3) 0.04933(13) Uani 1 1 d . . . . .
C25 C 0.3049(5) 0.9737(4) 0.7585(2) 0.0461(11) Uani 1 1 d . . . . .
H25A H 0.216209 1.002132 0.755456 0.055 Uiso 1 1 calc R U . . .
C26 C 0.3930(6) 1.0227(4) 0.7776(3) 0.0484(11) Uani 1 1 d . . . . .
H26A H 0.365556 1.085782 0.787442 0.058 Uiso 1 1 calc R U . . .
C27 C 0.5218(5) 0.9798(4) 0.7825(2) 0.0456(10) Uani 1 1 d . . . . .
H27A H 0.581923 1.013569 0.796234 0.055 Uiso 1 1 calc R U . . .
C28 C 0.5642(4) 0.8884(3) 0.7677(2) 0.0386(9) Uani 1 1 d . . . . .
H28A H 0.652821 0.860144 0.771182 0.046 Uiso 1 1 calc R U . . .
N29 N 0.5310(4) 0.81209(19) 0.62362(16) 0.0393(8) Uani 1 1 d D . . . .
H29 H 0.519(4) 0.8708(2) 0.6351(3) 0.035(13) Uiso 1 1 d D . . . .
C30 C 0.5815(5) 0.8113(4) 0.5572(2) 0.0446(10) Uani 1 1 d . . . . .
H30A H 0.601859 0.741216 0.553641 0.054 Uiso 1 1 calc R U . . .
H30B H 0.664797 0.842080 0.546471 0.054 Uiso 1 1 calc R U . . .
C31 C 0.4894(4) 0.8655(3) 0.5081(2) 0.0365(9) Uani 1 1 d . . . . .
C32 C 0.3549(5) 0.8860(4) 0.5229(2) 0.0451(10) Uani 1 1 d . . . . .
H32A H 0.317052 0.869321 0.566673 0.054 Uiso 1 1 calc R U . . .
C33 C 0.2756(6) 0.9304(4) 0.4746(3) 0.0585(14) Uani 1 1 d . . . . .
H33A H 0.183669 0.944174 0.485318 0.070 Uiso 1 1 calc R U . . .
C34 C 0.3294(7) 0.9549(4) 0.4104(3) 0.0610(15) Uani 1 1 d . . . . .
H34A H 0.274469 0.984517 0.377207 0.073 Uiso 1 1 calc R U . . .
C35 C 0.4629(6) 0.9361(4) 0.3953(3) 0.0538(13) Uani 1 1 d . . . . .
H35A H 0.500084 0.952475 0.351460 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5430(5) 0.8936(3) 0.4434(2) 0.0430(10) Uani 1 1 d . . . . .
H36A H 0.635433 0.883298 0.432589 0.052 Uiso 1 1 calc R U . . .
C41 C 0.8711(5) 0.6139(4) 0.8045(2) 0.0440(10) Uani 1 1 d . . . . .
S41 S 0.73567(11) 0.57651(8) 0.86215(5) 0.0388(2) Uani 1 1 d . . . . .
N42 N 0.8769(5) 0.6020(3) 0.7459(2) 0.0499(10) Uani 1 1 d D . . . .
C43 C 1.0018(3) 0.6181(3) 0.70308(17) 0.0352(11) Uani 0.751(2) 1 d DG U P A 1
C44 C 1.0035(3) 0.7032(2) 0.65266(19) 0.0364(11) Uani 0.751(2) 1 d DG U P A 1
C45 C 1.1144(3) 0.7169(3) 0.60791(17) 0.0401(12) Uani 0.751(2) 1 d DG U P A 1
H45A H 1.115607 0.774998 0.573453 0.048 Uiso 0.751(2) 1 calc R U P A 1
C46 C 1.2235(3) 0.6455(3) 0.6136(2) 0.0489(15) Uani 0.751(2) 1 d G U P A 1
H46A H 1.299267 0.654909 0.583001 0.059 Uiso 0.751(2) 1 calc R U P A 1
C47 C 1.2217(3) 0.5605(3) 0.6640(2) 0.0455(14) Uani 0.751(2) 1 d G U P A 1
H47A H 1.296296 0.511737 0.667883 0.055 Uiso 0.751(2) 1 calc R U P A 1
C48 C 1.1109(4) 0.5468(3) 0.70876(19) 0.0460(16) Uani 0.751(2) 1 d G U P A 1
H48A H 1.109663 0.488654 0.743217 0.055 Uiso 0.751(2) 1 calc R U P A 1
Br44 Br 0.86044(7) 0.80303(6) 0.64692(4) 0.0542(3) Uani 0.751(2) 1 d D U P A 1
C43' C 0.9367(10) 0.6719(8) 0.6918(5) 0.038(3) Uiso 0.249(2) 1 d DG U P A 2
C44' C 1.0614(11) 0.6253(7) 0.6771(6) 0.047(3) Uiso 0.249(2) 1 d DG U P A 2
C45' C 1.1425(10) 0.6702(8) 0.6235(6) 0.046(4) Uiso 0.249(2) 1 d DG U P A 2
H45' H 1.227711 0.638340 0.613450 0.056 Uiso 0.249(2) 1 calc R U P A 2
C46' C 1.0988(12) 0.7616(9) 0.5846(6) 0.061(4) Uiso 0.249(2) 1 d G U P A 2
H46' H 1.154177 0.792294 0.547964 0.073 Uiso 0.249(2) 1 calc R U P A 2
C47' C 0.9741(13) 0.8082(8) 0.5993(6) 0.053(4) Uiso 0.249(2) 1 d G U P A 2
H47' H 0.944210 0.870743 0.572699 0.064 Uiso 0.249(2) 1 calc R U P A 2
C48' C 0.8930(10) 0.7634(8) 0.6529(6) 0.051(5) Uiso 0.249(2) 1 d G U P A 2
H48' H 0.807774 0.795239 0.662919 0.061 Uiso 0.249(2) 1 calc R U P A 2
Br4' Br 1.1167(3) 0.4985(2) 0.72675(15) 0.0591(9) Uani 0.249(2) 1 d D U P A 2
N49 N 0.9685(3) 0.6484(4) 0.82445(18) 0.0592(12) Uani 1 1 d D . . . .
H49 H 1.0350(5) 0.6722(8) 0.7955(3) 0.055(17) Uiso 1 1 d D . . . .
C50 C 0.9713(6) 0.6732(5) 0.8866(3) 0.0552(13) Uani 1 1 d . . . . .
H50A H 1.061969 0.656225 0.898923 0.066 Uiso 1 1 calc R U . . .
H50B H 0.913719 0.631385 0.920174 0.066 Uiso 1 1 calc R U . . .
C51 C 0.9277(5) 0.7815(4) 0.8861(3) 0.0510(12) Uani 1 1 d . . . . .
C52 C 1.0168(6) 0.8488(5) 0.8772(3) 0.0640(15) Uani 1 1 d . . . . .
H52A H 1.108155 0.826996 0.871673 0.077 Uiso 1 1 calc R U . . .
C53 C 0.9761(8) 0.9474(6) 0.8762(4) 0.081(2) Uani 1 1 d . . . . .
H53A H 1.038792 0.993672 0.868943 0.097 Uiso 1 1 calc R U . . .
C54 C 0.8438(8) 0.9788(6) 0.8857(4) 0.0756(19) Uani 1 1 d . . . . .
H54A H 0.815641 1.046938 0.885135 0.091 Uiso 1 1 calc R U . . .
C55 C 0.7539(7) 0.9140(6) 0.8957(4) 0.0701(17) Uani 1 1 d . . . . .
H55A H 0.663160 0.936565 0.902707 0.084 Uiso 1 1 calc R U . . .
C56 C 0.7929(6) 0.8145(5) 0.8958(3) 0.0605(14) Uani 1 1 d . . . . .
H56A H 0.729257 0.769093 0.902346 0.073 Uiso 1 1 calc R U . . .
C61 C 0.4086(4) 0.4330(4) 0.9006(2) 0.0410(10) Uani 1 1 d . . . . .
S61 S 0.37312(10) 0.53592(8) 0.83603(5) 0.0381(2) Uani 1 1 d . . . . .
N62 N 0.5273(4) 0.3882(3) 0.90512(19) 0.0385(8) Uani 1 1 d D . . . .
C63 C 0.5520(4) 0.3120(2) 0.96348(16) 0.0361(12) Uani 0.753(2) 1 d DG U P B 1
C64 C 0.5655(4) 0.2123(3) 0.96113(15) 0.0384(12) Uani 0.753(2) 1 d DG U P B 1
C65 C 0.6025(4) 0.1383(2) 1.01427(18) 0.0395(12) Uani 0.753(2) 1 d DG U P B 1
H65A H 0.611778 0.070156 1.012664 0.047 Uiso 0.753(2) 1 calc R U P B 1
C66 C 0.6261(5) 0.1639(3) 1.06977(16) 0.0496(15) Uani 0.753(2) 1 d G U P B 1
H66A H 0.651373 0.113334 1.106089 0.060 Uiso 0.753(2) 1 calc R U P B 1
C67 C 0.6125(5) 0.2636(3) 1.07212(16) 0.0498(15) Uani 0.753(2) 1 d G U P B 1
H67A H 0.628612 0.281172 1.110047 0.060 Uiso 0.753(2) 1 calc R U P B 1
C68 C 0.5755(5) 0.3377(2) 1.0190(2) 0.0457(14) Uani 0.753(2) 1 d G U P B 1
H68A H 0.566255 0.405834 1.020581 0.055 Uiso 0.753(2) 1 calc R U P B 1
Br64 Br 0.53995(7) 0.17613(5) 0.88610(4) 0.0480(2) Uani 0.753(2) 1 d D U P B 1
C63' C 0.5497(14) 0.2815(7) 0.9415(5) 0.038(4) Uiso 0.247(2) 1 d DG U P B 2
C64' C 0.5808(14) 0.2631(6) 1.0046(5) 0.046(3) Uiso 0.247(2) 1 d DG U P B 2
C65' C 0.6034(16) 0.1656(7) 1.0407(5) 0.052(4) Uiso 0.247(2) 1 d DG U P B 2
H65' H 0.624606 0.153046 1.083774 0.062 Uiso 0.247(2) 1 calc R U P B 2
C66' C 0.5948(16) 0.0864(6) 1.0136(6) 0.055(4) Uiso 0.247(2) 1 d G U P B 2
H66' H 0.610227 0.019726 1.038232 0.066 Uiso 0.247(2) 1 calc R U P B 2
C67' C 0.5637(17) 0.1047(7) 0.9505(7) 0.058(4) Uiso 0.247(2) 1 d G U P B 2
H67' H 0.557872 0.050613 0.932019 0.069 Uiso 0.247(2) 1 calc R U P B 2
C68' C 0.5412(16) 0.2023(9) 0.9145(5) 0.059(5) Uiso 0.247(2) 1 d G U P B 2
H68' H 0.519896 0.214821 0.871349 0.071 Uiso 0.247(2) 1 calc R U P B 2
Br6' Br 0.5992(4) 0.3696(3) 1.03906(18) 0.0843(12) Uani 0.247(2) 1 d D U P B 2
N69 N 0.3065(4) 0.4070(3) 0.94605(18) 0.0723(17) Uani 1 1 d D . . . .
H69 H 0.3303(11) 0.3600(5) 0.9809(2) 0.09(2) Uiso 1 1 d D . . . .
C70 C 0.1679(5) 0.4264(5) 0.9370(3) 0.076(2) Uani 1 1 d . . . . .
H70A H 0.157412 0.474347 0.894882 0.091 Uiso 1 1 calc R U . . .
H70B H 0.120280 0.458044 0.971356 0.091 Uiso 1 1 calc R U . . .
C71 C 0.1063(5) 0.3350(5) 0.9386(3) 0.0656(18) Uani 1 1 d . . . . .
C72 C 0.1733(6) 0.2430(6) 0.9430(3) 0.0712(18) Uani 1 1 d . . . . .
H72A H 0.265808 0.234911 0.944136 0.085 Uiso 1 1 calc R U . . .
C73 C 0.1100(8) 0.1599(7) 0.9460(4) 0.083(2) Uani 1 1 d . . . . .
H73A H 0.158966 0.096054 0.949115 0.100 Uiso 1 1 calc R U . . .
C74 C -0.0193(9) 0.1708(9) 0.9445(5) 0.106(3) Uani 1 1 d . . . . .
H74A H -0.062669 0.114020 0.947210 0.127 Uiso 1 1 calc R U . . .
C75 C -0.0906(8) 0.2616(10) 0.9392(6) 0.114(4) Uani 1 1 d . . . . .
H75A H -0.182763 0.267907 0.937593 0.137 Uiso 1 1 calc R U . . .
C76 C -0.0295(6) 0.3457(7) 0.9360(4) 0.085(2) Uani 1 1 d . . . . .
H76A H -0.079328 0.409307 0.932228 0.102 Uiso 1 1 calc R U . . .
C80 C 1.2192(18) 0.473(2) 0.4752(13) 0.109(7) Uani 0.5 1 d D U P C -1
H80A H 1.238188 0.429469 0.444575 0.164 Uiso 0.5 1 calc R U P C -1
H80B H 1.260354 0.439979 0.514658 0.164 Uiso 0.5 1 calc R U P C -1
H80C H 1.254469 0.536286 0.455453 0.164 Uiso 0.5 1 calc R U P C -1
C81 C 1.0803(9) 0.4902(8) 0.4909(6) 0.068(3) Uani 0.5 1 d DG U P C -1
C82 C 1.0281(9) 0.4940(7) 0.5536(5) 0.053(4) Uani 0.5 1 d G U P C -1
H82A H 1.084738 0.483344 0.586455 0.063 Uiso 0.5 1 calc R U P C -1
C83 C 0.8931(10) 0.5134(8) 0.5683(5) 0.068(3) Uani 0.5 1 d G U P C -1
H83A H 0.857463 0.515993 0.611229 0.082 Uiso 0.5 1 calc R U P C -1
C84 C 0.8103(8) 0.5290(10) 0.5203(7) 0.098(6) Uani 0.5 1 d G U P C -1
H84A H 0.718051 0.542208 0.530363 0.118 Uiso 0.5 1 calc R U P C -1
C85 C 0.8625(13) 0.5251(9) 0.4576(6) 0.086(4) Uani 0.5 1 d G U P C -1
H85A H 0.805913 0.535774 0.424723 0.103 Uiso 0.5 1 calc R U P C -1
C86 C 0.9975(14) 0.5057(8) 0.4428(4) 0.072(5) Uani 0.5 1 d G U P C -1
H86A H 1.033188 0.503125 0.399947 0.086 Uiso 0.5 1 calc R U P C -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
Cu1 N42 1.999(4) . ?
Cu1 S21 2.2618(12) . ?
Cu1 S1 2.2998(12) . ?
Cu1 Cu2 2.6107(9) . ?
Cu1 Cu3 2.6169(9) . ?
Cu1 Cu4 2.8033(9) . ?
Cu2 N62 1.998(4) . ?
Cu2 S1 2.2689(13) . ?
Cu2 S41 2.3103(13) . ?
Cu2 Cu4 2.6471(9) . ?
Cu2 Cu3 2.8034(9) . ?
Cu3 N2 1.992(4) . ?
Cu3 S61 2.2522(13) . ?
Cu3 S21 2.2711(13) . ?
Cu3 Cu4 2.5846(9) . ?
Cu4 N22 2.004(3) . ?
Cu4 S41 2.2691(12) . ?
Cu4 S61 2.3244(13) . ?
C1 N2 1.301(6) . ?
C1 N9 1.366(6) . ?
C1 S1 1.770(5) . ?
N2 C3 1.415(6) . ?
C3 C4 1.393(8) . ?
C3 C8 1.455(8) . ?
C4 C5 1.399(8) . ?
C4 Br4 1.897(6) . ?
C5 C6 1.369(10) . ?
C6 C7 1.386(10) . ?
C7 C8 1.340(8) . ?
N9 C10 1.451(5) . ?
C10 C11 1.512(7) . ?
C11 C12 1.378(7) . ?
C11 C16 1.399(7) . ?
C12 C13 1.391(8) . ?
C13 C14 1.386(9) . ?
C14 C15 1.373(10) . ?
C15 C16 1.388(9) . ?
C21 N22 1.289(6) . ?
C21 N29 1.362(5) . ?
C21 S21 1.768(4) . ?
N22 C23 1.423(6) . ?
C23 C24 1.390(6) . ?
C23 C28 1.402(6) . ?
C24 C25 1.394(7) . ?
C24 Br24 1.897(5) . ?
C25 C26 1.377(8) . ?
C26 C27 1.387(8) . ?
C27 C28 1.386(7) . ?
N29 C30 1.450(6) . ?
C30 C31 1.506(6) . ?
C31 C32 1.387(7) . ?
C31 C36 1.399(7) . ?
C32 C33 1.381(8) . ?
C33 C34 1.387(9) . ?
C34 C35 1.375(10) . ?
C35 C36 1.378(7) . ?
C41 N42 1.303(7) . ?
C41 N49 1.341(6) . ?
C41 S41 1.777(5) . ?
N42 C43' 1.443(9) . ?
N42 C43 1.485(5) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 Br44 1.875(3) . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C43' C44' 1.3900 . ?
C43' C48' 1.3900 . ?
C44' C45' 1.3900 . ?
C44' Br4' 1.877(8) . ?
C45' C46' 1.3900 . ?
C46' C47' 1.3900 . ?
C47' C48' 1.3900 . ?
N49 C50 1.467(6) . ?
C50 C51 1.510(8) . ?
C51 C52 1.370(9) . ?
C51 C56 1.407(8) . ?
C52 C53 1.374(10) . ?
C53 C54 1.378(11) . ?
C54 C55 1.348(11) . ?
C55 C56 1.387(10) . ?
C61 N62 1.300(6) . ?
C61 N69 1.356(6) . ?
C61 S61 1.762(5) . ?
N62 C63 1.451(4) . ?
N62 C63' 1.498(9) . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 Br64 1.869(3) . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C63' C64' 1.3900 . ?
C63' C68' 1.3900 . ?
C64' C65' 1.3900 . ?
C64' Br6' 1.862(8) . ?
C65' C66' 1.3900 . ?
C66' C67' 1.3900 . ?
C67' C68' 1.3900 . ?
N69 C70 1.452(7) . ?
C70 C71 1.495(11) . ?
C71 C72 1.355(10) . ?
C71 C76 1.399(8) . ?
C72 C73 1.395(12) . ?
C73 C74 1.329(12) . ?
C74 C75 1.357(15) . ?
C75 C76 1.393(15) . ?
C80 C81 1.429(16) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?

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
N42 Cu1 S21 127.37(14) . . ?
N42 Cu1 S1 110.53(14) . . ?
S21 Cu1 S1 121.98(5) . . ?
N42 Cu1 Cu2 93.90(12) . . ?
S21 Cu1 Cu2 118.15(4) . . ?
S1 Cu1 Cu2 54.60(3) . . ?
N42 Cu1 Cu3 144.46(14) . . ?
S21 Cu1 Cu3 54.90(3) . . ?
S1 Cu1 Cu3 81.13(3) . . ?
Cu2 Cu1 Cu3 64.86(3) . . ?
N42 Cu1 Cu4 87.99(14) . . ?
S21 Cu1 Cu4 77.18(3) . . ?
S1 Cu1 Cu4 110.97(4) . . ?
Cu2 Cu1 Cu4 58.41(2) . . ?
Cu3 Cu1 Cu4 56.84(2) . . ?
N62 Cu2 S1 126.54(12) . . ?
N62 Cu2 S41 108.36(12) . . ?
S1 Cu2 S41 125.00(5) . . ?
N62 Cu2 Cu1 146.31(11) . . ?
S1 Cu2 Cu1 55.71(3) . . ?
S41 Cu2 Cu1 81.37(4) . . ?
N62 Cu2 Cu4 94.64(11) . . ?
S1 Cu2 Cu4 117.82(4) . . ?
S41 Cu2 Cu4 53.96(3) . . ?
Cu1 Cu2 Cu4 64.43(2) . . ?
N62 Cu2 Cu3 88.95(11) . . ?
S1 Cu2 Cu3 77.62(4) . . ?
S41 Cu2 Cu3 109.08(4) . . ?
Cu1 Cu2 Cu3 57.68(2) . . ?
Cu4 Cu2 Cu3 56.53(2) . . ?
N2 Cu3 S61 122.95(12) . . ?
N2 Cu3 S21 110.68(12) . . ?
S61 Cu3 S21 126.17(5) . . ?
N2 Cu3 Cu4 145.77(11) . . ?
S61 Cu3 Cu4 56.95(4) . . ?
S21 Cu3 Cu4 81.78(4) . . ?
N2 Cu3 Cu1 95.37(11) . . ?
S61 Cu3 Cu1 119.59(4) . . ?
S21 Cu3 Cu1 54.57(3) . . ?
Cu4 Cu3 Cu1 65.22(3) . . ?
N2 Cu3 Cu2 87.20(11) . . ?
S61 Cu3 Cu2 78.00(4) . . ?
S21 Cu3 Cu2 110.63(4) . . ?
Cu4 Cu3 Cu2 58.68(2) . . ?
Cu1 Cu3 Cu2 57.46(2) . . ?
N22 Cu4 S41 129.28(11) . . ?
N22 Cu4 S61 108.94(11) . . ?
S41 Cu4 S61 121.61(5) . . ?
N22 Cu4 Cu3 93.14(11) . . ?
S41 Cu4 Cu3 118.53(4) . . ?
S61 Cu4 Cu3 54.30(3) . . ?
N22 Cu4 Cu2 145.77(11) . . ?
S41 Cu4 Cu2 55.42(3) . . ?
S61 Cu4 Cu2 80.15(3) . . ?
Cu3 Cu4 Cu2 64.79(3) . . ?
N22 Cu4 Cu1 89.26(11) . . ?
S41 Cu4 Cu1 77.91(4) . . ?
S61 Cu4 Cu1 110.11(4) . . ?
Cu3 Cu4 Cu1 57.95(2) . . ?
Cu2 Cu4 Cu1 57.15(2) . . ?
N2 C1 N9 122.5(4) . . ?
N2 C1 S1 120.4(3) . . ?
N9 C1 S1 117.0(3) . . ?
C1 S1 Cu2 104.15(15) . . ?
C1 S1 Cu1 108.37(14) . . ?
Cu2 S1 Cu1 69.69(4) . . ?
C1 N2 C3 122.6(4) . . ?
C1 N2 Cu3 120.2(3) . . ?
C3 N2 Cu3 117.1(3) . . ?
C4 C3 N2 123.6(5) . . ?
C4 C3 C8 116.8(4) . . ?
N2 C3 C8 119.3(4) . . ?
C3 C4 C5 121.3(6) . . ?
C3 C4 Br4 119.7(4) . . ?
C5 C4 Br4 118.8(5) . . ?
C6 C5 C4 120.1(6) . . ?
C5 C6 C7 119.6(5) . . ?
C8 C7 C6 122.2(6) . . ?
C7 C8 C3 120.1(6) . . ?
C1 N9 C10 126.5(3) . . ?
N9 C10 C11 114.9(4) . . ?
C12 C11 C16 118.3(5) . . ?
C12 C11 C10 122.8(4) . . ?
C16 C11 C10 118.9(5) . . ?
C11 C12 C13 121.5(5) . . ?
C14 C13 C12 119.5(6) . . ?
C15 C14 C13 119.8(6) . . ?
C14 C15 C16 120.5(5) . . ?
C15 C16 C11 120.4(5) . . ?
N22 C21 N29 123.0(4) . . ?
N22 C21 S21 120.2(3) . . ?
N29 C21 S21 116.8(3) . . ?
C21 S21 Cu1 104.24(14) . . ?
C21 S21 Cu3 108.10(14) . . ?
Cu1 S21 Cu3 70.52(4) . . ?
C21 N22 C23 119.9(4) . . ?
C21 N22 Cu4 119.5(3) . . ?
C23 N22 Cu4 120.5(3) . . ?
C24 C23 C28 117.7(4) . . ?
C24 C23 N22 122.3(4) . . ?
C28 C23 N22 120.0(4) . . ?
C23 C24 C25 122.3(4) . . ?
C23 C24 Br24 119.3(3) . . ?
C25 C24 Br24 118.4(4) . . ?
C26 C25 C24 119.1(5) . . ?
C25 C26 C27 119.8(4) . . ?
C28 C27 C26 121.0(5) . . ?
C27 C28 C23 120.2(4) . . ?
C21 N29 C30 126.1(3) . . ?
N29 C30 C31 114.5(4) . . ?
C32 C31 C36 118.5(4) . . ?
C32 C31 C30 123.9(4) . . ?
C36 C31 C30 117.6(4) . . ?
C33 C32 C31 120.5(5) . . ?
C32 C33 C34 120.4(5) . . ?
C35 C34 C33 119.5(5) . . ?
C34 C35 C36 120.5(5) . . ?
C35 C36 C31 120.5(5) . . ?
N42 C41 N49 122.1(5) . . ?
N42 C41 S41 119.8(4) . . ?
N49 C41 S41 118.0(4) . . ?
C41 S41 Cu4 105.38(17) . . ?
C41 S41 Cu2 106.63(16) . . ?
Cu4 S41 Cu2 70.62(4) . . ?
C41 N42 C43' 120.4(7) . . ?
C41 N42 C43 117.6(4) . . ?
C41 N42 Cu1 120.8(3) . . ?
C43' N42 Cu1 112.3(6) . . ?
C43 N42 Cu1 120.4(3) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 N42 118.0(3) . . ?
C48 C43 N42 121.8(3) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 Br44 119.52(19) . . ?
C43 C44 Br44 120.40(19) . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C43 120.0 . . ?
C44' C43' C48' 120.0 . . ?
C44' C43' N42 105.2(6) . . ?
C48' C43' N42 134.5(6) . . ?
C45' C44' C43' 120.0 . . ?
C45' C44' Br4' 119.9(5) . . ?
C43' C44' Br4' 120.0(5) . . ?
C44' C45' C46' 120.0 . . ?
C45' C46' C47' 120.0 . . ?
C48' C47' C46' 120.0 . . ?
C47' C48' C43' 120.0 . . ?
C41 N49 C50 128.1(4) . . ?
N49 C50 C51 113.9(5) . . ?
C52 C51 C56 118.8(6) . . ?
C52 C51 C50 121.4(5) . . ?
C56 C51 C50 119.7(5) . . ?
C51 C52 C53 121.0(6) . . ?
C52 C53 C54 119.6(7) . . ?
C55 C54 C53 120.7(7) . . ?
C54 C55 C56 120.6(7) . . ?
C55 C56 C51 119.3(6) . . ?
N62 C61 N69 122.7(4) . . ?
N62 C61 S61 121.3(3) . . ?
N69 C61 S61 116.0(3) . . ?
C61 S61 Cu3 106.31(17) . . ?
C61 S61 Cu4 107.64(16) . . ?
Cu3 S61 Cu4 68.75(4) . . ?
C61 N62 C63 118.1(4) . . ?
C61 N62 C63' 120.4(7) . . ?
C61 N62 Cu2 119.6(3) . . ?
C63 N62 Cu2 121.8(3) . . ?
C63' N62 Cu2 115.9(6) . . ?
C64 C63 C68 120.0 . . ?
C64 C63 N62 118.8(3) . . ?
C68 C63 N62 120.8(3) . . ?
C65 C64 C63 120.0 . . ?
C65 C64 Br64 119.1(2) . . ?
C63 C64 Br64 120.8(2) . . ?
C64 C65 C66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C63 120.0 . . ?
C64' C63' C68' 120.0 . . ?
C64' C63' N62 117.4(6) . . ?
C68' C63' N62 122.6(6) . . ?
C63' C64' C65' 120.0 . . ?
C63' C64' Br6' 119.6(5) . . ?
C65' C64' Br6' 120.4(5) . . ?
C64' C65' C66' 120.0 . . ?
C67' C66' C65' 120.0 . . ?
C66' C67' C68' 120.0 . . ?
C67' C68' C63' 120.0 . . ?
C61 N69 C70 126.7(4) . . ?
N69 C70 C71 113.9(5) . . ?
C72 C71 C76 118.3(8) . . ?
C72 C71 C70 124.2(5) . . ?
C76 C71 C70 117.5(7) . . ?
C71 C72 C73 121.7(6) . . ?
C74 C73 C72 119.4(9) . . ?
C73 C74 C75 121.1(10) . . ?
C74 C75 C76 120.5(8) . . ?
C75 C76 C71 119.0(8) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C80 120.2(15) . . ?
C86 C81 C80 119.8(15) . . ?
C81 C82 C83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C81 120.0 . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.091


####################################################################### 
# 
# 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_Cu4_2a-prime4
_database_code_depnum_ccdc_archive 'CCDC 2349374'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H36 Cl4 Cu4 N4 S4, C7 H8, 0.5(C6 H14)'
_chemical_formula_sum            'C62 H51 Cl4 Cu4 N4 S4'
_chemical_formula_weight         1376.27

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   12.5083(3)
_cell_length_b                   14.5425(4)
_cell_length_c                   18.2347(4)
_cell_angle_alpha                88.840(2)
_cell_angle_beta                 80.557(2)
_cell_angle_gamma                66.647(2)
_cell_volume                     3000.27(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6373
_cell_measurement_theta_min      2.7930
_cell_measurement_theta_max      28.2430

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             1398
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.759
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_T_max  0.762
_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) 
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      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            17553
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.644
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             11832
_reflns_number_gt                9293
_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'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0297P)²+3.4509P] 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         11832
_refine_ls_number_parameters     710
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_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 0.61995(3) 0.17800(3) 0.25657(2) 0.02364(10) Uani 1 1 d . . . . .
Cu2 Cu 0.39269(3) 0.24751(3) 0.25622(2) 0.02443(10) Uani 1 1 d . . . . .
Cu3 Cu 0.48428(3) 0.34999(3) 0.17719(2) 0.02390(9) Uani 1 1 d . . . . .
Cu4 Cu 0.50927(3) 0.35345(3) 0.31426(2) 0.02255(9) Uani 1 1 d . . . . .
S1 S 0.62291(7) 0.39169(6) 0.21915(5) 0.02468(17) Uani 1 1 d . . . . .
C1 C 0.7575(3) 0.2875(2) 0.19392(17) 0.0252(7) Uani 1 1 d . . . . .
N2 N 0.7656(2) 0.1977(2) 0.20664(14) 0.0239(6) Uani 1 1 d . . . . .
C3 C 0.8589(3) 0.3138(3) 0.1620(2) 0.0312(8) Uani 1 1 d . . . . .
C4 C 0.8590(4) 0.3627(3) 0.0967(2) 0.0496(11) Uani 1 1 d . . . . .
H4A H 0.793299 0.381509 0.071472 0.060 Uiso 1 1 calc R U . . .
C5 C 0.9559(5) 0.3843(4) 0.0680(3) 0.0805(17) Uani 1 1 d . . . . .
H5A H 0.957776 0.415990 0.022013 0.097 Uiso 1 1 calc R U . . .
C6 C 1.0493(5) 0.3601(4) 0.1060(4) 0.095(2) Uani 1 1 d . . . . .
H6A H 1.115264 0.375213 0.086234 0.115 Uiso 1 1 calc R U . . .
C7 C 1.0472(4) 0.3148(4) 0.1714(4) 0.086(2) Uani 1 1 d . . . . .
H7A H 1.111100 0.299650 0.197899 0.103 Uiso 1 1 calc R U . . .
C8 C 0.9530(3) 0.2904(3) 0.2002(3) 0.0521(11) Uani 1 1 d . . . . .
H8A H 0.952684 0.257825 0.245822 0.062 Uiso 1 1 calc R U . . .
C9 C 0.8747(3) 0.1134(2) 0.18339(19) 0.0284(7) Uani 1 1 d . . . . .
C10 C 0.9225(3) 0.0442(3) 0.2340(2) 0.0441(10) Uani 1 1 d . . . . .
Cl10 Cl 0.85093(9) 0.06061(11) 0.32501(7) 0.0811(5) Uani 1 1 d . . . . .
C11 C 1.0277(4) -0.0379(3) 0.2143(3) 0.0695(15) Uani 1 1 d . . . . .
H11A H 1.059829 -0.084162 0.250399 0.083 Uiso 1 1 calc R U . . .
C12 C 1.0856(4) -0.0523(4) 0.1416(3) 0.0697(15) Uani 1 1 d . . . . .
H12A H 1.159039 -0.107739 0.127775 0.084 Uiso 1 1 calc R U . . .
C13 C 1.0374(3) 0.0131(4) 0.0895(3) 0.0574(12) Uani 1 1 d . . . . .
H13A H 1.075757 0.001582 0.039066 0.069 Uiso 1 1 calc R U . . .
C14 C 0.9329(3) 0.0960(3) 0.1102(2) 0.0419(9) Uani 1 1 d . . . . .
H14A H 0.900626 0.141673 0.073814 0.050 Uiso 1 1 calc R U . . .
S21 S 0.55161(7) 0.21390(6) 0.38196(4) 0.02345(17) Uani 1 1 d . . . . .
C21 C 0.4161(3) 0.2011(2) 0.40803(17) 0.0233(7) Uani 1 1 d . . . . .
N22 N 0.3453(2) 0.2156(2) 0.36016(14) 0.0250(6) Uani 1 1 d . . . . .
C23 C 0.3955(3) 0.1676(2) 0.48465(17) 0.0249(7) Uani 1 1 d . . . . .
C24 C 0.4157(3) 0.2115(3) 0.54477(19) 0.0338(8) Uani 1 1 d . . . . .
H24A H 0.438488 0.266552 0.537745 0.041 Uiso 1 1 calc R U . . .
C25 C 0.4028(3) 0.1754(3) 0.6151(2) 0.0449(10) Uani 1 1 d . . . . .
H25A H 0.415093 0.206550 0.656371 0.054 Uiso 1 1 calc R U . . .
C26 C 0.3721(3) 0.0941(3) 0.6253(2) 0.0444(10) Uani 1 1 d . . . . .
H26A H 0.365360 0.068308 0.673341 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3516(3) 0.0509(3) 0.5664(2) 0.0367(9) Uani 1 1 d . . . . .
H27A H 0.329181 -0.004264 0.573765 0.044 Uiso 1 1 calc R U . . .
C28 C 0.3631(3) 0.0869(3) 0.4957(2) 0.0305(8) Uani 1 1 d . . . . .
H28A H 0.348705 0.056248 0.454971 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2297(3) 0.2165(2) 0.38011(18) 0.0268(7) Uani 1 1 d . . . . .
C30 C 0.1982(3) 0.1504(3) 0.3441(2) 0.0366(9) Uani 1 1 d . . . . .
Cl30 Cl 0.30568(11) 0.05539(9) 0.28476(6) 0.0645(3) Uani 1 1 d . . . . .
C31 C 0.0829(4) 0.1574(3) 0.3564(2) 0.0489(11) Uani 1 1 d . . . . .
H31A H 0.062420 0.112020 0.330995 0.059 Uiso 1 1 calc R U . . .
C32 C -0.0016(3) 0.2302(4) 0.4056(3) 0.0524(12) Uani 1 1 d . . . . .
H32A H -0.080885 0.235534 0.413860 0.063 Uiso 1 1 calc R U . . .
C33 C 0.0278(3) 0.2952(3) 0.4427(2) 0.0499(11) Uani 1 1 d . . . . .
H33A H -0.030977 0.345011 0.477064 0.060 Uiso 1 1 calc R U . . .
C34 C 0.1428(3) 0.2886(3) 0.4304(2) 0.0383(9) Uani 1 1 d . . . . .
H34A H 0.162602 0.333908 0.456590 0.046 Uiso 1 1 calc R U . . .
S41 S 0.53059(7) 0.11939(6) 0.18158(4) 0.02581(18) Uani 1 1 d . . . . .
C41 C 0.5626(3) 0.1641(2) 0.09337(17) 0.0228(7) Uani 1 1 d . . . . .
N42 N 0.5399(2) 0.25795(19) 0.08642(14) 0.0232(6) Uani 1 1 d . . . . .
C43 C 0.6091(3) 0.0861(2) 0.03187(17) 0.0245(7) Uani 1 1 d . . . . .
C44 C 0.6989(3) -0.0063(3) 0.0399(2) 0.0353(8) Uani 1 1 d . . . . .
H44A H 0.733279 -0.017696 0.083703 0.042 Uiso 1 1 calc R U . . .
C45 C 0.7385(3) -0.0815(3) -0.0154(2) 0.0465(10) Uani 1 1 d . . . . .
H45A H 0.800273 -0.144089 -0.009622 0.056 Uiso 1 1 calc R U . . .
C46 C 0.6885(4) -0.0660(3) -0.0789(2) 0.0459(10) Uani 1 1 d . . . . .
H46A H 0.715524 -0.117918 -0.116789 0.055 Uiso 1 1 calc R U . . .
C47 C 0.5999(3) 0.0245(3) -0.0873(2) 0.0411(9) Uani 1 1 d . . . . .
H47A H 0.565430 0.034795 -0.131125 0.049 Uiso 1 1 calc R U . . .
C48 C 0.5597(3) 0.1010(3) -0.03289(18) 0.0313(8) Uani 1 1 d . . . . .
H48A H 0.498675 0.163668 -0.039615 0.038 Uiso 1 1 calc R U . . .
C49 C 0.5677(3) 0.2977(2) 0.01720(17) 0.0241(7) Uani 1 1 d . . . . .
C50 C 0.4792(3) 0.3668(3) -0.01587(19) 0.0324(8) Uani 1 1 d . . . . .
Cl50 Cl 0.33305(9) 0.39422(9) 0.02230(6) 0.0593(3) Uani 1 1 d . . . . .
C51 C 0.5044(4) 0.4133(3) -0.0789(2) 0.0478(10) Uani 1 1 d . . . . .
H51A H 0.442067 0.460507 -0.100645 0.057 Uiso 1 1 calc R U . . .
C52 C 0.6191(4) 0.3911(3) -0.1100(2) 0.0549(12) Uani 1 1 d . . . . .
H52A H 0.636919 0.423069 -0.153444 0.066 Uiso 1 1 calc R U . . .
C53 C 0.7091(4) 0.3226(3) -0.0784(2) 0.0536(11) Uani 1 1 d . . . . .
H53A H 0.788994 0.307460 -0.100078 0.064 Uiso 1 1 calc R U . . .
C54 C 0.6839(3) 0.2758(3) -0.0154(2) 0.0378(9) Uani 1 1 d . . . . .
H54A H 0.746554 0.228164 0.005848 0.045 Uiso 1 1 calc R U . . .
S61 S 0.28917(7) 0.41016(6) 0.22883(4) 0.02543(18) Uani 1 1 d . . . . .
C61 C 0.2673(3) 0.4798(2) 0.31149(18) 0.0249(7) Uani 1 1 d . . . . .
N62 N 0.3520(2) 0.46235(19) 0.34885(14) 0.0240(6) Uani 1 1 d . . . . .
C63 C 0.1475(3) 0.5611(2) 0.33253(18) 0.0270(7) Uani 1 1 d . . . . .
C64 C 0.0480(3) 0.5396(3) 0.3442(2) 0.0434(10) Uani 1 1 d . . . . .
H64A H 0.055581 0.472271 0.339442 0.052 Uiso 1 1 calc R U . . .
C65 C -0.0625(3) 0.6165(4) 0.3627(3) 0.0581(12) Uani 1 1 d . . . . .
H65A H -0.130701 0.601503 0.371501 0.070 Uiso 1 1 calc R U . . .
C66 C -0.0746(4) 0.7137(4) 0.3684(2) 0.0595(13) Uani 1 1 d . . . . .
H66A H -0.150953 0.765969 0.381160 0.071 Uiso 1 1 calc R U . . .
C67 C 0.0232(4) 0.7360(3) 0.3558(2) 0.0570(12) Uani 1 1 d . . . . .
H67A H 0.014635 0.803719 0.359030 0.068 Uiso 1 1 calc R U . . .
C68 C 0.1346(3) 0.6599(3) 0.3382(2) 0.0392(9) Uani 1 1 d . . . . .
H68A H 0.202385 0.675492 0.330098 0.047 Uiso 1 1 calc R U . . .
C69 C 0.3354(3) 0.5132(2) 0.41893(18) 0.0255(7) Uani 1 1 d . . . . .
C70 C 0.3847(3) 0.5821(3) 0.4256(2) 0.0346(8) Uani 1 1 d . . . . .
Cl70 Cl 0.45771(10) 0.61427(9) 0.34663(6) 0.0554(3) Uani 1 1 d . . . . .
C71 C 0.3779(3) 0.6242(3) 0.4937(2) 0.0433(10) Uani 1 1 d . . . . .
H71A H 0.410997 0.672281 0.497121 0.052 Uiso 1 1 calc R U . . .
C72 C 0.3238(3) 0.5972(3) 0.5569(2) 0.0424(9) Uani 1 1 d . . . . .
H72A H 0.319118 0.626437 0.604118 0.051 Uiso 1 1 calc R U . . .
C73 C 0.2763(3) 0.5278(3) 0.5516(2) 0.0421(9) Uani 1 1 d . . . . .
H73A H 0.239527 0.508324 0.595364 0.051 Uiso 1 1 calc R U . . .
C74 C 0.2818(3) 0.4862(3) 0.48306(19) 0.0343(8) Uani 1 1 d . . . . .
H74A H 0.248311 0.438332 0.479982 0.041 Uiso 1 1 calc R U . . .
C80 C 0.0081(8) 0.3450(9) 0.8398(5) 0.110(4) Uani 0.555(8) 1 d D U P A 1
H80A H -0.007923 0.285354 0.852597 0.165 Uiso 0.555(8) 1 calc R U P A 1
H80B H -0.022567 0.371459 0.794264 0.165 Uiso 0.555(8) 1 calc R U P A 1
H80C H -0.030777 0.396185 0.880638 0.165 Uiso 0.555(8) 1 calc R U P A 1
C81 C 0.1355(5) 0.3181(6) 0.8280(4) 0.070(3) Uani 0.555(8) 1 d DG U P A 1
C82 C 0.1789(6) 0.3925(4) 0.8146(4) 0.075(3) Uani 0.555(8) 1 d DG U P A 1
H82A H 0.125807 0.460200 0.812000 0.090 Uiso 0.555(8) 1 calc R U P A 1
C83 C 0.2998(7) 0.3678(6) 0.8050(5) 0.062(2) Uani 0.555(8) 1 d G U P A 1
H83A H 0.329366 0.418577 0.795871 0.074 Uiso 0.555(8) 1 calc R U P A 1
C84 C 0.3774(5) 0.2687(7) 0.8088(6) 0.067(3) Uani 0.555(8) 1 d G U P A 1
H84A H 0.460019 0.251802 0.802275 0.080 Uiso 0.555(8) 1 calc R U P A 1
C85 C 0.3341(7) 0.1944(5) 0.8222(6) 0.079(4) Uani 0.555(8) 1 d G U P A 1
H85A H 0.387115 0.126648 0.824809 0.095 Uiso 0.555(8) 1 calc R U P A 1
C86 C 0.2132(7) 0.2191(5) 0.8318(5) 0.081(3) Uani 0.555(8) 1 d DG U P A 1
H86A H 0.183557 0.168268 0.840939 0.097 Uiso 0.555(8) 1 calc R U P A 1
C80' C 0.1128(11) 0.1943(10) 0.8323(8) 0.104(5) Uiso 0.445(8) 1 d D U P A 2
H80D H 0.155163 0.126527 0.809131 0.155 Uiso 0.445(8) 1 calc R U P A 2
H80E H 0.043571 0.230395 0.808774 0.155 Uiso 0.445(8) 1 calc R U P A 2
H80F H 0.087065 0.190198 0.885527 0.155 Uiso 0.445(8) 1 calc R U P A 2
C81' C 0.1912(8) 0.2480(7) 0.8224(6) 0.070(4) Uiso 0.445(8) 1 d DG U P A 2
C82' C 0.1478(7) 0.3499(7) 0.8098(6) 0.086(4) Uiso 0.445(8) 1 d DG U P A 2
H82B H 0.066175 0.385682 0.808075 0.103 Uiso 0.445(8) 1 calc R U P A 2
C83' C 0.2237(10) 0.3993(6) 0.7997(7) 0.080(4) Uiso 0.445(8) 1 d G U P A 2
H83B H 0.193991 0.468953 0.791116 0.096 Uiso 0.445(8) 1 calc R U P A 2
C84' C 0.3431(9) 0.3469(9) 0.8022(7) 0.066(4) Uiso 0.445(8) 1 d G U P A 2
H84B H 0.394988 0.380709 0.795348 0.079 Uiso 0.445(8) 1 calc R U P A 2
C85' C 0.3866(6) 0.2450(10) 0.8148(9) 0.069(4) Uiso 0.445(8) 1 d G U P A 2
H85B H 0.468171 0.209193 0.816541 0.082 Uiso 0.445(8) 1 calc R U P A 2
C86' C 0.3106(9) 0.1956(7) 0.8249(8) 0.070(4) Uiso 0.445(8) 1 d DG U P A 2
H86B H 0.340356 0.125921 0.833501 0.084 Uiso 0.445(8) 1 calc R U P A 2
C90 C 0.7490(5) 0.1358(5) 0.5933(4) 0.101(2) Uani 1 1 d . . . . .
H90A H 0.666834 0.146854 0.591946 0.152 Uiso 1 1 calc R U . . .
H90B H 0.769801 0.108647 0.641072 0.152 Uiso 1 1 calc R U . . .
H90C H 0.758102 0.199621 0.587670 0.152 Uiso 1 1 calc R U . . .
C91 C 0.8303(5) 0.0617(4) 0.5300(3) 0.0684(14) Uani 1 1 d . . . . .
H91A H 0.819717 -0.002207 0.535414 0.082 Uiso 1 1 calc R U . . .
H91B H 0.808014 0.088799 0.481994 0.082 Uiso 1 1 calc R U . . .
C92 C 0.9577(4) 0.0417(4) 0.5292(3) 0.0706(14) Uani 1 1 d . . . . .
H92A H 0.977445 0.021779 0.579146 0.085 Uiso 1 1 calc R U . . .
H92B H 0.969771 0.104192 0.518460 0.085 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.021(2) . ?
Cu1 S41 2.2693(9) . ?
Cu1 S21 2.2987(9) . ?
Cu1 Cu4 2.5226(5) . ?
Cu1 Cu2 2.6134(5) . ?
Cu1 Cu3 2.9199(5) . ?
Cu2 N22 1.993(2) . ?
Cu2 S41 2.2547(9) . ?
Cu2 S61 2.2928(9) . ?
Cu2 Cu3 2.5169(5) . ?
Cu2 Cu4 2.8237(5) . ?
Cu3 N42 1.997(3) . ?
Cu3 S61 2.2791(9) . ?
Cu3 S1 2.2908(9) . ?
Cu3 Cu4 2.5732(5) . ?
Cu4 N62 1.985(3) . ?
Cu4 S1 2.2619(8) . ?
Cu4 S21 2.2768(8) . ?
S1 C1 1.758(3) . ?
C1 N2 1.289(4) . ?
C1 C3 1.493(4) . ?
N2 C9 1.431(4) . ?
C3 C4 1.375(5) . ?
C3 C8 1.388(5) . ?
C4 C5 1.390(6) . ?
C5 C6 1.378(8) . ?
C6 C7 1.352(8) . ?
C7 C8 1.382(6) . ?
C9 C10 1.374(5) . ?
C9 C14 1.387(5) . ?
C10 C11 1.380(5) . ?
C10 Cl10 1.724(4) . ?
C11 C12 1.378(7) . ?
C12 C13 1.366(7) . ?
C13 C14 1.383(5) . ?
S21 C21 1.765(3) . ?
C21 N22 1.300(4) . ?
C21 C23 1.487(4) . ?
N22 C29 1.428(4) . ?
C23 C24 1.386(5) . ?
C23 C28 1.388(4) . ?
C24 C25 1.385(5) . ?
C25 C26 1.380(6) . ?
C26 C27 1.365(5) . ?
C27 C28 1.387(4) . ?
C29 C30 1.385(5) . ?
C29 C34 1.390(5) . ?
C30 C31 1.386(5) . ?
C30 Cl30 1.731(4) . ?
C31 C32 1.372(6) . ?
C32 C33 1.367(6) . ?
C33 C34 1.385(5) . ?
S41 C41 1.767(3) . ?
C41 N42 1.288(4) . ?
C41 C43 1.482(4) . ?
N42 C49 1.427(4) . ?
C43 C44 1.392(5) . ?
C43 C48 1.395(4) . ?
C44 C45 1.382(5) . ?
C45 C46 1.377(6) . ?
C46 C47 1.369(5) . ?
C47 C48 1.384(5) . ?
C49 C50 1.383(4) . ?
C49 C54 1.386(5) . ?
C50 C51 1.376(5) . ?
C50 Cl50 1.732(3) . ?
C51 C52 1.364(6) . ?
C52 C53 1.375(6) . ?
C53 C54 1.380(5) . ?
S61 C61 1.755(3) . ?
C61 N62 1.291(4) . ?
C61 C63 1.489(4) . ?
N62 C69 1.433(4) . ?
C63 C64 1.382(5) . ?
C63 C68 1.385(5) . ?
C64 C65 1.383(5) . ?
C65 C66 1.365(6) . ?
C66 C67 1.369(6) . ?
C67 C68 1.383(5) . ?
C69 C74 1.380(4) . ?
C69 C70 1.385(4) . ?
C70 C71 1.372(5) . ?
C70 Cl70 1.734(4) . ?
C71 C72 1.371(5) . ?
C72 C73 1.370(5) . ?
C73 C74 1.381(5) . ?
C80 C81 1.462(9) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C80' C81' 1.466(11) . ?
C81' C82' 1.3900 . ?
C81' C86' 1.3900 . ?
C82' C83' 1.3900 . ?
C83' C84' 1.3900 . ?
C84' C85' 1.3900 . ?
C85' C86' 1.3900 . ?
C90 C91 1.525(7) . ?
C91 C92 1.499(7) . ?
C92 C92 1.545(10) 2_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 S41 115.99(8) . . ?
N2 Cu1 S21 121.02(8) . . ?
S41 Cu1 S21 122.99(3) . . ?
N2 Cu1 Cu4 96.58(8) . . ?
S41 Cu1 Cu4 118.14(3) . . ?
S21 Cu1 Cu4 56.13(2) . . ?
N2 Cu1 Cu2 140.41(7) . . ?
S41 Cu1 Cu2 54.45(2) . . ?
S21 Cu1 Cu2 80.48(2) . . ?
Cu4 Cu1 Cu2 66.676(15) . . ?
N2 Cu1 Cu3 86.87(7) . . ?
S41 Cu1 Cu3 74.13(2) . . ?
S21 Cu1 Cu3 108.10(3) . . ?
Cu4 Cu1 Cu3 55.857(14) . . ?
Cu2 Cu1 Cu3 53.766(13) . . ?
N22 Cu2 S41 116.53(8) . . ?
N22 Cu2 S61 113.92(8) . . ?
S41 Cu2 S61 129.46(3) . . ?
N22 Cu2 Cu3 144.72(8) . . ?
S41 Cu2 Cu3 83.08(2) . . ?
S61 Cu2 Cu3 56.34(2) . . ?
N22 Cu2 Cu1 97.10(7) . . ?
S41 Cu2 Cu1 54.97(2) . . ?
S61 Cu2 Cu1 121.32(3) . . ?
Cu3 Cu2 Cu1 69.352(15) . . ?
N22 Cu2 Cu4 87.99(8) . . ?
S41 Cu2 Cu4 107.63(3) . . ?
S61 Cu2 Cu4 76.66(2) . . ?
Cu3 Cu2 Cu4 57.263(14) . . ?
Cu1 Cu2 Cu4 55.124(14) . . ?
N42 Cu3 S61 118.56(7) . . ?
N42 Cu3 S1 116.60(7) . . ?
S61 Cu3 S1 124.80(3) . . ?
N42 Cu3 Cu2 95.76(7) . . ?
S61 Cu3 Cu2 56.86(2) . . ?
S1 Cu3 Cu2 119.36(3) . . ?
N42 Cu3 Cu4 141.24(7) . . ?
S61 Cu3 Cu4 82.29(2) . . ?
S1 Cu3 Cu4 55.06(2) . . ?
Cu2 Cu3 Cu4 67.376(15) . . ?
N42 Cu3 Cu1 87.13(7) . . ?
S61 Cu3 Cu1 110.20(3) . . ?
S1 Cu3 Cu1 74.16(2) . . ?
Cu2 Cu3 Cu1 56.881(14) . . ?
Cu4 Cu3 Cu1 54.233(14) . . ?
N62 Cu4 S1 114.93(8) . . ?
N62 Cu4 S21 114.75(8) . . ?
S1 Cu4 S21 130.16(3) . . ?
N62 Cu4 Cu1 146.03(7) . . ?
S1 Cu4 Cu1 83.16(3) . . ?
S21 Cu4 Cu1 56.96(2) . . ?
N62 Cu4 Cu3 95.67(8) . . ?
S1 Cu4 Cu3 56.12(2) . . ?
S21 Cu4 Cu3 121.80(3) . . ?
Cu1 Cu4 Cu3 69.910(16) . . ?
N62 Cu4 Cu2 88.12(7) . . ?
S1 Cu4 Cu2 108.94(3) . . ?
S21 Cu4 Cu2 76.37(2) . . ?
Cu1 Cu4 Cu2 58.200(14) . . ?
Cu3 Cu4 Cu2 55.362(13) . . ?
C1 S1 Cu4 109.49(10) . . ?
C1 S1 Cu3 105.30(11) . . ?
Cu4 S1 Cu3 68.83(2) . . ?
N2 C1 C3 124.6(3) . . ?
N2 C1 S1 121.1(2) . . ?
C3 C1 S1 114.2(2) . . ?
C1 N2 C9 120.4(3) . . ?
C1 N2 Cu1 118.7(2) . . ?
C9 N2 Cu1 120.8(2) . . ?
C4 C3 C8 119.8(3) . . ?
C4 C3 C1 121.0(3) . . ?
C8 C3 C1 119.2(3) . . ?
C3 C4 C5 119.4(4) . . ?
C6 C5 C4 120.2(5) . . ?
C7 C6 C5 120.1(4) . . ?
C6 C7 C8 120.6(5) . . ?
C7 C8 C3 119.7(5) . . ?
C10 C9 C14 117.8(3) . . ?
C10 C9 N2 119.7(3) . . ?
C14 C9 N2 122.5(3) . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 Cl10 119.6(3) . . ?
C11 C10 Cl10 118.7(3) . . ?
C12 C11 C10 119.4(4) . . ?
C13 C12 C11 120.0(4) . . ?
C12 C13 C14 120.0(4) . . ?
C13 C14 C9 120.9(4) . . ?
C21 S21 Cu4 105.36(10) . . ?
C21 S21 Cu1 110.86(11) . . ?
Cu4 S21 Cu1 66.92(2) . . ?
N22 C21 C23 124.6(3) . . ?
N22 C21 S21 120.1(2) . . ?
C23 C21 S21 115.2(2) . . ?
C21 N22 C29 122.5(3) . . ?
C21 N22 Cu2 119.8(2) . . ?
C29 N22 Cu2 117.5(2) . . ?
C24 C23 C28 119.3(3) . . ?
C24 C23 C21 121.0(3) . . ?
C28 C23 C21 119.6(3) . . ?
C25 C24 C23 120.2(3) . . ?
C26 C25 C24 120.1(4) . . ?
C27 C26 C25 119.9(3) . . ?
C26 C27 C28 120.6(3) . . ?
C27 C28 C23 119.9(4) . . ?
C30 C29 C34 118.1(3) . . ?
C30 C29 N22 120.1(3) . . ?
C34 C29 N22 121.5(3) . . ?
C29 C30 C31 121.1(4) . . ?
C29 C30 Cl30 119.4(3) . . ?
C31 C30 Cl30 119.5(3) . . ?
C32 C31 C30 119.7(4) . . ?
C33 C32 C31 120.3(4) . . ?
C32 C33 C34 120.2(4) . . ?
C33 C34 C29 120.6(4) . . ?
C41 S41 Cu2 109.29(11) . . ?
C41 S41 Cu1 104.29(10) . . ?
Cu2 S41 Cu1 70.57(3) . . ?
N42 C41 C43 125.8(3) . . ?
N42 C41 S41 120.1(2) . . ?
C43 C41 S41 114.0(2) . . ?
C41 N42 C49 122.6(3) . . ?
C41 N42 Cu3 119.5(2) . . ?
C49 N42 Cu3 117.3(2) . . ?
C44 C43 C48 118.7(3) . . ?
C44 C43 C41 120.0(3) . . ?
C48 C43 C41 121.2(3) . . ?
C45 C44 C43 120.6(4) . . ?
C46 C45 C44 120.2(4) . . ?
C47 C46 C45 119.8(4) . . ?
C46 C47 C48 120.9(4) . . ?
C47 C48 C43 119.9(3) . . ?
C50 C49 C54 117.9(3) . . ?
C50 C49 N42 120.6(3) . . ?
C54 C49 N42 121.3(3) . . ?
C51 C50 C49 121.6(3) . . ?
C51 C50 Cl50 119.2(3) . . ?
C49 C50 Cl50 119.1(3) . . ?
C52 C51 C50 119.7(4) . . ?
C51 C52 C53 120.0(4) . . ?
C52 C53 C54 120.3(4) . . ?
C53 C54 C49 120.5(4) . . ?
C61 S61 Cu3 108.93(10) . . ?
C61 S61 Cu2 104.17(11) . . ?
Cu3 S61 Cu2 66.80(3) . . ?
N62 C61 C63 123.7(3) . . ?
N62 C61 S61 121.1(2) . . ?
C63 C61 S61 115.2(2) . . ?
C61 N62 C69 122.6(3) . . ?
C61 N62 Cu4 120.1(2) . . ?
C69 N62 Cu4 117.10(19) . . ?
C64 C63 C68 119.3(3) . . ?
C64 C63 C61 120.7(3) . . ?
C68 C63 C61 120.0(3) . . ?
C63 C64 C65 119.7(4) . . ?
C66 C65 C64 120.7(4) . . ?
C65 C66 C67 120.0(4) . . ?
C66 C67 C68 120.1(4) . . ?
C67 C68 C63 120.2(4) . . ?
C74 C69 C70 118.1(3) . . ?
C74 C69 N62 120.6(3) . . ?
C70 C69 N62 120.9(3) . . ?
C71 C70 C69 121.0(3) . . ?
C71 C70 Cl70 119.6(3) . . ?
C69 C70 Cl70 119.4(3) . . ?
C72 C71 C70 120.3(4) . . ?
C73 C72 C71 119.5(4) . . ?
C72 C73 C74 120.3(3) . . ?
C69 C74 C73 120.7(3) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C80 119.7(6) . . ?
C86 C81 C80 120.3(6) . . ?
C81 C82 C83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C83 C84 C85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C81 120.0 . . ?
C82' C81' C86' 120.0 . . ?
C82' C81' C80' 120.8(7) . . ?
C86' C81' C80' 119.2(7) . . ?
C83' C82' C81' 120.0 . . ?
C84' C83' C82' 120.0 . . ?
C85' C84' C83' 120.0 . . ?
C84' C85' C86' 120.0 . . ?
C85' C86' C81' 120.0 . . ?
C92 C91 C90 112.0(4) . . ?
C91 C92 C92 112.7(5) . 2_756 ?

_refine_diff_density_max         0.793
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.079


####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2349378'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H13 Cl N2 S'
_chemical_formula_sum            'C14 H13 Cl N2 S'
_chemical_formula_weight         276.77

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.3769(16)
_cell_length_b                   7.4920(4)
_cell_length_c                   7.6506(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.574(6)
_cell_angle_gamma                90
_cell_volume                     1339.43(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1142
_cell_measurement_theta_min      2.6360
_cell_measurement_theta_max      27.5540

_exptl_crystal_description       'tabular blocks'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.424
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
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      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            4310
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.615
_diffrn_reflns_theta_max         28.202
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2676
_reflns_number_gt                2110
_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, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0389P)²+1.2551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2676
_refine_ls_number_parameters     171
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1347
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_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
S1 S 0.24586(3) 0.47412(10) 0.32559(11) 0.0290(2) Uani 1 1 d . . . . .
C1 C 0.24675(12) 0.6439(4) 0.1801(4) 0.0223(6) Uani 1 1 d . . . . .
N2 N 0.29399(10) 0.7425(3) 0.1481(3) 0.0261(6) Uani 1 1 d D . . . .
H2 H 0.2885(8) 0.8313(6) 0.0701(6) 0.024(8) Uiso 1 1 d D . . . .
C3 C 0.34921(12) 0.7220(4) 0.2229(4) 0.0241(7) Uani 1 1 d . . . . .
C4 C 0.37936(13) 0.8721(4) 0.2793(4) 0.0297(7) Uani 1 1 d . . . . .
Cl4 Cl 0.34642(4) 1.07954(12) 0.26986(14) 0.0492(3) Uani 1 1 d . . . . .
C5 C 0.43480(14) 0.8595(5) 0.3456(4) 0.0394(9) Uani 1 1 d . . . . .
H5A H 0.455156 0.963938 0.380492 0.047 Uiso 1 1 calc R U . . .
C6 C 0.46036(15) 0.6937(6) 0.3607(5) 0.0447(10) Uani 1 1 d . . . . .
H6A H 0.498254 0.683220 0.407625 0.054 Uiso 1 1 calc R U . . .
C7 C 0.43080(15) 0.5443(5) 0.3075(5) 0.0425(9) Uani 1 1 d . . . . .
H7A H 0.448244 0.430342 0.319956 0.051 Uiso 1 1 calc R U . . .
C8 C 0.37643(14) 0.5570(5) 0.2367(4) 0.0338(8) Uani 1 1 d . . . . .
H8A H 0.357162 0.452441 0.196768 0.041 Uiso 1 1 calc R U . . .
N9 N 0.20030(10) 0.6959(3) 0.0886(3) 0.0266(6) Uani 1 1 d D . . . .
H9 H 0.2045(8) 0.7891(5) 0.0159(7) 0.027(9) Uiso 1 1 d D . . . .
C10 C 0.14299(12) 0.6228(4) 0.1009(4) 0.0281(7) Uani 1 1 d . . . . .
H10A H 0.116759 0.718560 0.137906 0.034 Uiso 1 1 calc R U . . .
H10B H 0.143260 0.528991 0.192031 0.034 Uiso 1 1 calc R U . . .
C11 C 0.12047(12) 0.5442(4) -0.0689(4) 0.0215(6) Uani 1 1 d . . . . .
C12 C 0.15604(13) 0.4508(4) -0.1780(4) 0.0259(7) Uani 1 1 d . . . . .
H12A H 0.195584 0.439237 -0.148214 0.031 Uiso 1 1 calc R U . . .
C13 C 0.13408(15) 0.3738(4) -0.3313(4) 0.0342(8) Uani 1 1 d . . . . .
H13A H 0.158754 0.310551 -0.406051 0.041 Uiso 1 1 calc R U . . .
C14 C 0.07674(17) 0.3888(5) -0.3748(5) 0.0419(9) Uani 1 1 d . . . . .
H14A H 0.061758 0.334829 -0.478684 0.050 Uiso 1 1 calc R U . . .
C15 C 0.04101(15) 0.4828(5) -0.2668(5) 0.0394(9) Uani 1 1 d . . . . .
H15A H 0.001447 0.493881 -0.296563 0.047 Uiso 1 1 calc R U . . .
C16 C 0.06314(13) 0.5611(4) -0.1147(4) 0.0310(7) Uani 1 1 d . . . . .
H16A H 0.038596 0.626784 -0.041545 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.691(3) . ?
C1 N9 1.334(4) . ?
C1 N2 1.357(4) . ?
N2 C3 1.406(4) . ?
C3 C4 1.389(4) . ?
C3 C8 1.393(4) . ?
C4 C5 1.382(4) . ?
C4 Cl4 1.735(3) . ?
C5 C6 1.382(5) . ?
C6 C7 1.371(5) . ?
C7 C8 1.371(4) . ?
N9 C10 1.453(4) . ?
C10 C11 1.508(4) . ?
C11 C16 1.382(4) . ?
C11 C12 1.384(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.377(5) . ?
C14 C15 1.383(5) . ?
C15 C16 1.390(5) . ?

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
N9 C1 N2 113.6(3) . . ?
N9 C1 S1 122.7(2) . . ?
N2 C1 S1 123.6(2) . . ?
C1 N2 C3 127.6(2) . . ?
C4 C3 C8 117.9(3) . . ?
C4 C3 N2 119.4(3) . . ?
C8 C3 N2 122.7(3) . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 Cl4 119.1(3) . . ?
C3 C4 Cl4 119.4(2) . . ?
C4 C5 C6 119.4(3) . . ?
C7 C6 C5 119.7(3) . . ?
C6 C7 C8 121.0(3) . . ?
C7 C8 C3 120.5(3) . . ?
C1 N9 C10 126.5(2) . . ?
N9 C10 C11 113.1(2) . . ?
C16 C11 C12 119.2(3) . . ?
C16 C11 C10 119.7(3) . . ?
C12 C11 C10 121.0(3) . . ?
C11 C12 C13 120.2(3) . . ?
C14 C13 C12 120.3(3) . . ?
C13 C14 C15 119.8(3) . . ?
C14 C15 C16 119.9(3) . . ?
C11 C16 C15 120.6(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 S1 0.9000(1) 2.553(6) 3.422(2) 162.4(14) 4_575 yes
N9 H9 S1 0.9000(1) 2.506(6) 3.378(2) 163.6(17) 4_575 yes

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.065



#===END


####################################################################### 
# 
# 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_Cu4_2b-prime4
_database_code_depnum_ccdc_archive 'CCDC 2349375'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H36 Br4 Cu4 N4 S4, 1.5(C7 H8)'
_chemical_formula_sum            'C62.50 H48 Br4 Cu4 N4 S4'
_chemical_formula_weight         1557.09

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'

_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                   12.7540(6)
_cell_length_b                   14.5329(6)
_cell_length_c                   18.2953(6)
_cell_angle_alpha                88.595(3)
_cell_angle_beta                 80.345(3)
_cell_angle_gamma                64.848(4)
_cell_volume                     3021.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6126
_cell_measurement_theta_min      2.7630
_cell_measurement_theta_max      27.8620

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             1542
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    4.214
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_T_max  0.606
_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) 
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      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            17614
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.630
_diffrn_reflns_theta_max         28.228
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             11868
_reflns_number_gt                9167
_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'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0302P)²+6.1677P] 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         11868
_refine_ls_number_parameters     718
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_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 0.62478(4) 0.17637(4) 0.25759(3) 0.02100(11) Uani 1 1 d . . . . .
Cu2 Cu 0.39973(4) 0.24704(4) 0.25769(3) 0.02127(11) Uani 1 1 d . . . . .
Cu3 Cu 0.48722(4) 0.35145(4) 0.17887(3) 0.02129(11) Uani 1 1 d . . . . .
Cu4 Cu 0.50971(4) 0.35510(3) 0.31581(3) 0.01974(11) Uani 1 1 d . . . . .
S1 S 0.62157(9) 0.39306(7) 0.22113(6) 0.0219(2) Uani 1 1 d . . . . .
C1 C 0.7574(4) 0.2865(3) 0.1963(2) 0.0231(9) Uani 1 1 d . . . . .
N2 N 0.7680(3) 0.1957(2) 0.20985(18) 0.0223(7) Uani 1 1 d . . . . .
C3 C 0.8567(4) 0.3123(3) 0.1638(3) 0.0318(10) Uani 1 1 d . . . . .
C4 C 0.8562(5) 0.3586(4) 0.0974(3) 0.0466(13) Uani 1 1 d . . . . .
H4A H 0.791245 0.376405 0.072353 0.056 Uiso 1 1 calc R U . . .
C5 C 0.9511(7) 0.3795(5) 0.0668(4) 0.079(2) Uani 1 1 d . . . . .
H5A H 0.952459 0.409582 0.020173 0.095 Uiso 1 1 calc R U . . .
C6 C 1.0423(6) 0.3559(6) 0.1050(6) 0.099(3) Uani 1 1 d . . . . .
H6A H 1.106904 0.370312 0.084415 0.119 Uiso 1 1 calc R U . . .
C7 C 1.0423(5) 0.3122(5) 0.1721(6) 0.084(3) Uani 1 1 d . . . . .
H7A H 1.105543 0.297586 0.198185 0.101 Uiso 1 1 calc R U . . .
C8 C 0.9493(5) 0.2895(4) 0.2016(4) 0.0543(15) Uani 1 1 d . . . . .
H8A H 0.949140 0.258206 0.247838 0.065 Uiso 1 1 calc R U . . .
C9 C 0.8795(4) 0.1107(3) 0.1876(2) 0.0265(9) Uani 1 1 d . . . . .
C10 C 0.9352(4) 0.0477(3) 0.2397(3) 0.0342(11) Uani 1 1 d . . . . .
Br10 Br 0.86738(5) 0.07387(5) 0.34136(3) 0.05151(15) Uani 1 1 d . . . . .
C11 C 1.0443(5) -0.0341(4) 0.2202(4) 0.0537(15) Uani 1 1 d . . . . .
H11A H 1.082410 -0.075776 0.257216 0.064 Uiso 1 1 calc R U . . .
C12 C 1.0969(5) -0.0543(4) 0.1466(4) 0.0608(17) Uani 1 1 d . . . . .
H12A H 1.172235 -0.109475 0.132710 0.073 Uiso 1 1 calc R U . . .
C13 C 1.0406(5) 0.0050(4) 0.0935(3) 0.0560(16) Uani 1 1 d . . . . .
H13A H 1.076170 -0.010186 0.042721 0.067 Uiso 1 1 calc R U . . .
C14 C 0.9321(4) 0.0872(4) 0.1132(3) 0.0413(12) Uani 1 1 d . . . . .
H14A H 0.893521 0.127665 0.075887 0.050 Uiso 1 1 calc R U . . .
S21 S 0.55569(9) 0.21266(7) 0.38263(5) 0.0195(2) Uani 1 1 d . . . . .
C21 C 0.4222(3) 0.2022(3) 0.4094(2) 0.0183(8) Uani 1 1 d . . . . .
N22 N 0.3523(3) 0.2171(2) 0.36226(17) 0.0205(7) Uani 1 1 d . . . . .
C23 C 0.4016(3) 0.1693(3) 0.4865(2) 0.0200(8) Uani 1 1 d . . . . .
C24 C 0.4280(4) 0.2090(3) 0.5456(2) 0.0302(10) Uani 1 1 d . . . . .
H24A H 0.454543 0.261037 0.537892 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4156(4) 0.1727(4) 0.6155(2) 0.0388(12) Uani 1 1 d . . . . .
H25A H 0.431842 0.201164 0.656004 0.047 Uiso 1 1 calc R U . . .
C26 C 0.3798(4) 0.0956(4) 0.6271(3) 0.0372(11) Uani 1 1 d . . . . .
H26A H 0.373171 0.070043 0.675164 0.045 Uiso 1 1 calc R U . . .
C27 C 0.3538(4) 0.0556(3) 0.5688(2) 0.0313(10) Uani 1 1 d . . . . .
H27A H 0.328785 0.002640 0.576655 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3640(4) 0.0927(3) 0.4988(2) 0.0251(9) Uani 1 1 d . . . . .
H28A H 0.345080 0.065442 0.458891 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2366(4) 0.2231(3) 0.3823(2) 0.0246(9) Uani 1 1 d . . . . .
C30 C 0.2038(4) 0.1589(4) 0.3463(3) 0.0379(11) Uani 1 1 d . . . . .
Br30 Br 0.31991(6) 0.04497(5) 0.28645(3) 0.05978(18) Uani 1 1 d . . . . .
C31 C 0.0873(5) 0.1741(5) 0.3568(3) 0.0546(15) Uani 1 1 d . . . . .
H31A H 0.065546 0.130148 0.331715 0.065 Uiso 1 1 calc R U . . .
C32 C 0.0031(5) 0.2531(5) 0.4038(4) 0.0603(17) Uani 1 1 d . . . . .
H32A H -0.077163 0.265003 0.409786 0.072 Uiso 1 1 calc R U . . .
C33 C 0.0346(4) 0.3139(4) 0.4415(3) 0.0493(14) Uani 1 1 d . . . . .
H33A H -0.023016 0.366295 0.475502 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1501(4) 0.2995(3) 0.4303(3) 0.0353(11) Uani 1 1 d . . . . .
H34A H 0.170781 0.343287 0.456421 0.042 Uiso 1 1 calc R U . . .
S41 S 0.53981(9) 0.11752(7) 0.18185(5) 0.0227(2) Uani 1 1 d . . . . .
C41 C 0.5674(4) 0.1642(3) 0.0942(2) 0.0210(8) Uani 1 1 d . . . . .
N42 N 0.5436(3) 0.2589(2) 0.08771(17) 0.0210(7) Uani 1 1 d . . . . .
C43 C 0.6124(4) 0.0856(3) 0.0315(2) 0.0241(9) Uani 1 1 d . . . . .
C44 C 0.7060(4) -0.0072(3) 0.0368(2) 0.0316(10) Uani 1 1 d . . . . .
H44A H 0.743946 -0.019369 0.078800 0.038 Uiso 1 1 calc R U . . .
C45 C 0.7439(5) -0.0820(4) -0.0191(3) 0.0472(13) Uani 1 1 d . . . . .
H45A H 0.809481 -0.145000 -0.016092 0.057 Uiso 1 1 calc R U . . .
C46 C 0.6873(5) -0.0660(4) -0.0792(3) 0.0460(13) Uani 1 1 d . . . . .
H46A H 0.712969 -0.118311 -0.117095 0.055 Uiso 1 1 calc R U . . .
C47 C 0.5945(5) 0.0250(4) -0.0844(2) 0.0391(12) Uani 1 1 d . . . . .
H47A H 0.555907 0.035807 -0.126130 0.047 Uiso 1 1 calc R U . . .
C48 C 0.5556(4) 0.1021(3) -0.0292(2) 0.0305(10) Uani 1 1 d . . . . .
H48A H 0.490911 0.165401 -0.033046 0.037 Uiso 1 1 calc R U . . .
C49 C 0.5688(4) 0.2987(3) 0.0180(2) 0.0246(9) Uani 1 1 d . . . . .
C50 C 0.4787(4) 0.3665(3) -0.0159(2) 0.0293(10) Uani 1 1 d . . . . .
Br50 Br 0.32120(5) 0.39553(4) 0.02485(3) 0.04918(15) Uani 1 1 d . . . . .
C51 C 0.5018(5) 0.4121(4) -0.0795(2) 0.0383(12) Uani 1 1 d . . . . .
H51A H 0.438766 0.458192 -0.101879 0.046 Uiso 1 1 calc R U . . .
C52 C 0.6152(5) 0.3914(4) -0.1106(3) 0.0468(14) Uani 1 1 d . . . . .
H52A H 0.631036 0.423389 -0.154227 0.056 Uiso 1 1 calc R U . . .
C53 C 0.7068(5) 0.3236(4) -0.0782(3) 0.0466(13) Uani 1 1 d . . . . .
H53A H 0.785807 0.308621 -0.099719 0.056 Uiso 1 1 calc R U . . .
C54 C 0.6829(4) 0.2774(4) -0.0141(3) 0.0350(11) Uani 1 1 d . . . . .
H54A H 0.746075 0.230693 0.007910 0.042 Uiso 1 1 calc R U . . .
S61 S 0.29359(9) 0.41217(7) 0.22983(5) 0.0225(2) Uani 1 1 d . . . . .
C61 C 0.2669(4) 0.4830(3) 0.3134(2) 0.0215(9) Uani 1 1 d . . . . .
N62 N 0.3511(3) 0.4672(2) 0.34965(18) 0.0211(7) Uani 1 1 d . . . . .
C63 C 0.1437(4) 0.5616(3) 0.3347(2) 0.0248(9) Uani 1 1 d . . . . .
C64 C 0.0527(4) 0.5323(4) 0.3441(3) 0.0407(12) Uani 1 1 d . . . . .
H64A H 0.068962 0.462525 0.337749 0.049 Uiso 1 1 calc R U . . .
C65 C -0.0623(5) 0.6048(5) 0.3628(3) 0.0601(16) Uani 1 1 d . . . . .
H65A H -0.124609 0.584296 0.371141 0.072 Uiso 1 1 calc R U . . .
C66 C -0.0868(5) 0.7052(5) 0.3693(3) 0.0605(17) Uani 1 1 d . . . . .
H66A H -0.166061 0.754619 0.381835 0.073 Uiso 1 1 calc R U . . .
C67 C 0.0027(5) 0.7349(4) 0.3578(3) 0.0548(16) Uani 1 1 d . . . . .
H67A H -0.014689 0.805207 0.361061 0.066 Uiso 1 1 calc R U . . .
C68 C 0.1186(4) 0.6633(3) 0.3416(3) 0.0382(12) Uani 1 1 d . . . . .
H68A H 0.180616 0.684211 0.335150 0.046 Uiso 1 1 calc R U . . .
C69 C 0.3335(3) 0.5187(3) 0.4197(2) 0.0234(9) Uani 1 1 d . . . . .
C70 C 0.3697(4) 0.5946(3) 0.4259(2) 0.0295(10) Uani 1 1 d . . . . .
Br70 Br 0.43060(6) 0.64227(4) 0.33925(3) 0.05102(15) Uani 1 1 d . . . . .
C71 C 0.3641(4) 0.6363(4) 0.4946(3) 0.0375(11) Uani 1 1 d . . . . .
H71A H 0.387284 0.689861 0.497913 0.045 Uiso 1 1 calc R U . . .
C72 C 0.3248(4) 0.5995(4) 0.5576(3) 0.0389(12) Uani 1 1 d . . . . .
H72A H 0.321033 0.627734 0.604804 0.047 Uiso 1 1 calc R U . . .
C73 C 0.2910(4) 0.5223(4) 0.5534(3) 0.0389(12) Uani 1 1 d . . . . .
H73A H 0.264975 0.496383 0.597463 0.047 Uiso 1 1 calc R U . . .
C74 C 0.2948(4) 0.4823(3) 0.4844(2) 0.0311(10) Uani 1 1 d . . . . .
H74A H 0.270679 0.429242 0.481506 0.037 Uiso 1 1 calc R U . . .
C80 C 0.1106(12) 0.1938(10) 0.8307(7) 0.103(5) Uani 0.571(10) 1 d D U P A 1
H80A H 0.150145 0.130748 0.799305 0.154 Uiso 0.571(10) 1 calc R U P A 1
H80B H 0.035722 0.236948 0.815080 0.154 Uiso 0.571(10) 1 calc R U P A 1
H80C H 0.095730 0.177502 0.882605 0.154 Uiso 0.571(10) 1 calc R U P A 1
C81 C 0.1855(8) 0.2480(7) 0.8235(5) 0.076(3) Uani 0.571(10) 1 d DG U P A 1
C82 C 0.1383(7) 0.3510(7) 0.8098(6) 0.083(4) Uani 0.571(10) 1 d DG U P A 1
H82A H 0.057141 0.386484 0.807076 0.100 Uiso 0.571(10) 1 calc R U P A 1
C83 C 0.2098(10) 0.4022(5) 0.8003(7) 0.081(4) Uani 0.571(10) 1 d G U P A 1
H83A H 0.177585 0.472572 0.790968 0.097 Uiso 0.571(10) 1 calc R U P A 1
C84 C 0.3286(9) 0.3503(7) 0.8043(6) 0.061(3) Uani 0.571(10) 1 d G U P A 1
H84A H 0.377501 0.385220 0.797776 0.073 Uiso 0.571(10) 1 calc R U P A 1
C85 C 0.3758(7) 0.2472(8) 0.8179(7) 0.066(4) Uani 0.571(10) 1 d G U P A 1
H85A H 0.456976 0.211779 0.820691 0.080 Uiso 0.571(10) 1 calc R U P A 1
C86 C 0.3043(8) 0.1961(6) 0.8275(7) 0.069(4) Uani 0.571(10) 1 d DG U P A 1
H86A H 0.336533 0.125689 0.836800 0.083 Uiso 0.571(10) 1 calc R U P A 1
C80' C 0.0080(14) 0.3506(13) 0.8383(9) 0.096(6) Uiso 0.429(10) 1 d D U P A 2
H80D H -0.029035 0.381688 0.888338 0.143 Uiso 0.429(10) 1 calc R U P A 2
H80E H -0.005797 0.290143 0.831697 0.143 Uiso 0.429(10) 1 calc R U P A 2
H80F H -0.026094 0.399691 0.801514 0.143 Uiso 0.429(10) 1 calc R U P A 2
C81' C 0.1342(9) 0.3212(10) 0.8281(6) 0.079(5) Uiso 0.429(10) 1 d DG U P A 2
C82' C 0.1740(12) 0.3967(9) 0.8161(10) 0.080(5) Uiso 0.429(10) 1 d DG U P A 2
H82B H 0.119486 0.465552 0.814035 0.096 Uiso 0.429(10) 1 calc R U P A 2
C83' C 0.2937(13) 0.3713(12) 0.8072(11) 0.069(5) Uiso 0.429(10) 1 d G U P A 2
H83B H 0.320891 0.422878 0.798947 0.083 Uiso 0.429(10) 1 calc R U P A 2
C84' C 0.3735(9) 0.2706(14) 0.8102(10) 0.058(5) Uiso 0.429(10) 1 d G U P A 2
H84B H 0.455246 0.253226 0.804100 0.070 Uiso 0.429(10) 1 calc R U P A 2
C85' C 0.3336(12) 0.1951(10) 0.8222(11) 0.080(6) Uiso 0.429(10) 1 d G U P A 2
H85B H 0.388195 0.126246 0.824340 0.096 Uiso 0.429(10) 1 calc R U P A 2
C86' C 0.2140(13) 0.2205(9) 0.8312(9) 0.078(6) Uiso 0.429(10) 1 d DG U P A 2
H86B H 0.186790 0.168918 0.839427 0.093 Uiso 0.429(10) 1 calc R U P A 2
C90 C 0.241(3) 0.905(2) 0.4489(13) 0.042(6) Uiso 0.25(2) 1 d D U P B -1
H90A H 0.261947 0.950393 0.415503 0.062 Uiso 0.25(2) 1 calc R U P B -1
H90B H 0.263736 0.839755 0.422240 0.062 Uiso 0.25(2) 1 calc R U P B -1
H90C H 0.281229 0.893627 0.491516 0.062 Uiso 0.25(2) 1 calc R U P B -1
C91 C 0.114(3) 0.9512(19) 0.4748(13) 0.045(7) Uiso 0.25(2) 1 d DG U P B -1
C92 C 0.058(3) 1.0519(18) 0.5022(13) 0.039(7) Uiso 0.25(2) 1 d DG U P B -1
H92A H 0.101725 1.090524 0.503852 0.047 Uiso 0.25(2) 1 calc R U P B -1
C93 C -0.063(3) 1.096(2) 0.5272(16) 0.043(7) Uiso 0.25(2) 1 d G U P B -1
H93A H -0.101631 1.165013 0.545911 0.052 Uiso 0.25(2) 1 calc R U P B -1
C94 C -0.127(3) 1.040(3) 0.525(2) 0.080(11) Uiso 0.25(2) 1 d G U P B -1
H94A H -0.209737 1.069930 0.541800 0.096 Uiso 0.25(2) 1 calc R U P B -1
C95 C -0.071(3) 0.939(3) 0.497(2) 0.079(12) Uiso 0.25(2) 1 d G U P B -1
H95A H -0.114489 0.900358 0.495627 0.095 Uiso 0.25(2) 1 calc R U P B -1
C96 C 0.050(3) 0.895(2) 0.4723(19) 0.078(13) Uiso 0.25(2) 1 d DG U P B -1
H96A H 0.088867 0.825867 0.453567 0.094 Uiso 0.25(2) 1 calc R U P B -1
C90' C 0.200(3) 0.929(2) 0.4593(13) 0.053(7) Uiso 0.25(2) 1 d D U P B -2
H90D H 0.223093 0.984957 0.446669 0.080 Uiso 0.25(2) 1 calc R U P B -2
H90E H 0.222231 0.883454 0.415383 0.080 Uiso 0.25(2) 1 calc R U P B -2
H90F H 0.240797 0.891442 0.498960 0.080 Uiso 0.25(2) 1 calc R U P B -2
C91' C 0.074(3) 0.9710(15) 0.4844(10) 0.033(5) Uiso 0.25(2) 1 d DG U P B -2
C92' C 0.011(3) 1.0704(15) 0.5139(10) 0.027(5) Uiso 0.25(2) 1 d DG U P B -2
H92B H 0.050449 1.112219 0.517669 0.032 Uiso 0.25(2) 1 calc R U P B -2
C93' C -0.110(3) 1.1088(14) 0.5380(11) 0.058(6) Uiso 0.25(2) 1 d G U P B -2
H93B H -0.152891 1.176803 0.558119 0.070 Uiso 0.25(2) 1 calc R U P B -2
C94' C -0.168(3) 1.0477(16) 0.5325(13) 0.078(9) Uiso 0.25(2) 1 d G U P B -2
H94B H -0.250431 1.073919 0.548899 0.094 Uiso 0.25(2) 1 calc R U P B -2
C95' C -0.105(3) 0.9482(16) 0.5030(15) 0.068(8) Uiso 0.25(2) 1 d G U P B -2
H95B H -0.144631 0.906449 0.499228 0.082 Uiso 0.25(2) 1 calc R U P B -2
C96' C 0.016(3) 0.9099(14) 0.4789(13) 0.051(8) Uiso 0.25(2) 1 d DG U P B -2
H96B H 0.058710 0.841864 0.458777 0.061 Uiso 0.25(2) 1 calc R U P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.017(3) . ?
Cu1 S41 2.2750(11) . ?
Cu1 S21 2.2970(11) . ?
Cu1 Cu4 2.5310(7) . ?
Cu1 Cu2 2.6049(7) . ?
Cu1 Cu3 2.9154(7) . ?
Cu2 N22 2.002(3) . ?
Cu2 S41 2.2579(11) . ?
Cu2 S61 2.2937(11) . ?
Cu2 Cu3 2.5336(7) . ?
Cu2 Cu4 2.8317(7) . ?
Cu3 N42 1.998(3) . ?
Cu3 S61 2.2721(12) . ?
Cu3 S1 2.2908(11) . ?
Cu3 Cu4 2.5734(6) . ?
Cu4 N62 1.989(3) . ?
Cu4 S1 2.2657(11) . ?
Cu4 S21 2.2822(10) . ?
S1 C1 1.759(4) . ?
C1 N2 1.291(5) . ?
C1 C3 1.496(6) . ?
N2 C9 1.432(5) . ?
C3 C4 1.373(7) . ?
C3 C8 1.384(7) . ?
C4 C5 1.395(8) . ?
C5 C6 1.372(11) . ?
C6 C7 1.368(11) . ?
C7 C8 1.384(8) . ?
C9 C10 1.372(6) . ?
C9 C14 1.392(6) . ?
C10 C11 1.388(7) . ?
C10 Br10 1.889(5) . ?
C11 C12 1.378(8) . ?
C12 C13 1.366(8) . ?
C13 C14 1.386(7) . ?
S21 C21 1.760(4) . ?
C21 N22 1.292(5) . ?
C21 C23 1.497(5) . ?
N22 C29 1.426(5) . ?
C23 C28 1.388(5) . ?
C23 C24 1.390(5) . ?
C24 C25 1.383(6) . ?
C25 C26 1.378(7) . ?
C26 C27 1.378(7) . ?
C27 C28 1.385(6) . ?
C29 C34 1.380(6) . ?
C29 C30 1.390(6) . ?
C30 C31 1.385(7) . ?
C30 Br30 1.896(5) . ?
C31 C32 1.379(8) . ?
C32 C33 1.357(8) . ?
C33 C34 1.376(7) . ?
S41 C41 1.765(4) . ?
C41 N42 1.285(5) . ?
C41 C43 1.495(5) . ?
N42 C49 1.431(5) . ?
C43 C44 1.384(6) . ?
C43 C48 1.388(6) . ?
C44 C45 1.380(6) . ?
C45 C46 1.377(7) . ?
C46 C47 1.364(7) . ?
C47 C48 1.393(6) . ?
C49 C54 1.377(6) . ?
C49 C50 1.387(6) . ?
C50 C51 1.376(6) . ?
C50 Br50 1.887(5) . ?
C51 C52 1.367(7) . ?
C52 C53 1.382(7) . ?
C53 C54 1.391(6) . ?
S61 C61 1.765(4) . ?
C61 N62 1.292(5) . ?
C61 C63 1.489(5) . ?
N62 C69 1.436(5) . ?
C63 C68 1.377(6) . ?
C63 C64 1.382(6) . ?
C64 C65 1.383(7) . ?
C65 C66 1.360(8) . ?
C66 C67 1.367(8) . ?
C67 C68 1.385(7) . ?
C69 C70 1.379(6) . ?
C69 C74 1.385(6) . ?
C70 C71 1.386(6) . ?
C70 Br70 1.894(5) . ?
C71 C72 1.366(7) . ?
C72 C73 1.371(7) . ?
C73 C74 1.387(6) . ?
C80 C81 1.464(12) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C80' C81' 1.459(13) . ?
C81' C82' 1.3900 . ?
C81' C86' 1.3900 . ?
C82' C83' 1.3900 . ?
C83' C84' 1.3900 . ?
C84' C85' 1.3900 . ?
C85' C86' 1.3900 . ?
C90 C91 1.451(9) . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C90' C91' 1.455(9) . ?
C91' C92' 1.3900 . ?
C91' C96' 1.3900 . ?
C92' C93' 1.3900 . ?
C93' C94' 1.3900 . ?
C94' C95' 1.3900 . ?
C95' C96' 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 S41 116.68(10) . . ?
N2 Cu1 S21 120.06(10) . . ?
S41 Cu1 S21 123.26(4) . . ?
N2 Cu1 Cu4 96.15(9) . . ?
S41 Cu1 Cu4 118.33(3) . . ?
S21 Cu1 Cu4 56.17(3) . . ?
N2 Cu1 Cu2 141.34(9) . . ?
S41 Cu1 Cu2 54.62(3) . . ?
S21 Cu1 Cu2 80.35(3) . . ?
Cu4 Cu1 Cu2 66.902(19) . . ?
N2 Cu1 Cu3 87.22(9) . . ?
S41 Cu1 Cu3 74.25(3) . . ?
S21 Cu1 Cu3 108.18(3) . . ?
Cu4 Cu1 Cu3 55.855(17) . . ?
Cu2 Cu1 Cu3 54.286(17) . . ?
N22 Cu2 S41 118.00(10) . . ?
N22 Cu2 S61 113.50(10) . . ?
S41 Cu2 S61 128.43(4) . . ?
N22 Cu2 Cu3 143.88(9) . . ?
S41 Cu2 Cu3 82.76(3) . . ?
S61 Cu2 Cu3 55.89(3) . . ?
N22 Cu2 Cu1 97.55(9) . . ?
S41 Cu2 Cu1 55.23(3) . . ?
S61 Cu2 Cu1 120.84(3) . . ?
Cu3 Cu2 Cu1 69.12(2) . . ?
N22 Cu2 Cu4 87.51(9) . . ?
S41 Cu2 Cu4 107.90(3) . . ?
S61 Cu2 Cu4 76.32(3) . . ?
Cu3 Cu2 Cu4 56.998(17) . . ?
Cu1 Cu2 Cu4 55.300(17) . . ?
N42 Cu3 S61 117.56(10) . . ?
N42 Cu3 S1 117.32(10) . . ?
S61 Cu3 S1 125.07(4) . . ?
N42 Cu3 Cu2 95.59(10) . . ?
S61 Cu3 Cu2 56.70(3) . . ?
S1 Cu3 Cu2 119.34(3) . . ?
N42 Cu3 Cu4 142.04(9) . . ?
S61 Cu3 Cu4 82.25(3) . . ?
S1 Cu3 Cu4 55.15(3) . . ?
Cu2 Cu3 Cu4 67.345(19) . . ?
N42 Cu3 Cu1 87.64(9) . . ?
S61 Cu3 Cu1 109.91(3) . . ?
S1 Cu3 Cu1 74.42(3) . . ?
Cu2 Cu3 Cu1 56.597(18) . . ?
Cu4 Cu3 Cu1 54.488(17) . . ?
N62 Cu4 S1 114.52(10) . . ?
N62 Cu4 S21 115.47(10) . . ?
S1 Cu4 S21 129.87(4) . . ?
N62 Cu4 Cu1 146.10(9) . . ?
S1 Cu4 Cu1 83.10(3) . . ?
S21 Cu4 Cu1 56.73(3) . . ?
N62 Cu4 Cu3 95.51(9) . . ?
S1 Cu4 Cu3 56.08(3) . . ?
S21 Cu4 Cu3 121.42(3) . . ?
Cu1 Cu4 Cu3 69.657(19) . . ?
N62 Cu4 Cu2 88.50(9) . . ?
S1 Cu4 Cu2 109.12(3) . . ?
S21 Cu4 Cu2 75.80(3) . . ?
Cu1 Cu4 Cu2 57.798(18) . . ?
Cu3 Cu4 Cu2 55.657(17) . . ?
C1 S1 Cu4 109.34(14) . . ?
C1 S1 Cu3 105.18(13) . . ?
Cu4 S1 Cu3 68.77(3) . . ?
N2 C1 C3 124.7(4) . . ?
N2 C1 S1 121.1(3) . . ?
C3 C1 S1 114.2(3) . . ?
C1 N2 C9 119.5(4) . . ?
C1 N2 Cu1 119.0(3) . . ?
C9 N2 Cu1 121.5(3) . . ?
C4 C3 C8 120.1(5) . . ?
C4 C3 C1 120.7(4) . . ?
C8 C3 C1 119.2(4) . . ?
C3 C4 C5 120.0(6) . . ?
C6 C5 C4 119.1(7) . . ?
C7 C6 C5 121.4(6) . . ?
C6 C7 C8 119.5(7) . . ?
C3 C8 C7 119.9(6) . . ?
C10 C9 C14 118.2(4) . . ?
C10 C9 N2 120.1(4) . . ?
C14 C9 N2 121.6(4) . . ?
C9 C10 C11 121.6(5) . . ?
C9 C10 Br10 120.4(3) . . ?
C11 C10 Br10 118.0(4) . . ?
C12 C11 C10 119.4(5) . . ?
C13 C12 C11 119.9(5) . . ?
C12 C13 C14 120.6(5) . . ?
C13 C14 C9 120.3(5) . . ?
C21 S21 Cu4 105.06(13) . . ?
C21 S21 Cu1 111.59(13) . . ?
Cu4 S21 Cu1 67.11(3) . . ?
N22 C21 C23 124.1(4) . . ?
N22 C21 S21 120.1(3) . . ?
C23 C21 S21 115.6(3) . . ?
C21 N22 C29 123.2(3) . . ?
C21 N22 Cu2 119.5(3) . . ?
C29 N22 Cu2 117.0(2) . . ?
C28 C23 C24 119.1(4) . . ?
C28 C23 C21 119.9(3) . . ?
C24 C23 C21 120.8(4) . . ?
C25 C24 C23 119.9(4) . . ?
C26 C25 C24 120.7(4) . . ?
C25 C26 C27 119.7(4) . . ?
C26 C27 C28 120.0(4) . . ?
C27 C28 C23 120.5(4) . . ?
C34 C29 C30 117.7(4) . . ?
C34 C29 N22 121.7(4) . . ?
C30 C29 N22 120.1(4) . . ?
C31 C30 C29 120.6(5) . . ?
C31 C30 Br30 119.3(4) . . ?
C29 C30 Br30 120.0(3) . . ?
C32 C31 C30 119.8(5) . . ?
C33 C32 C31 120.2(5) . . ?
C32 C33 C34 120.0(5) . . ?
C33 C34 C29 121.7(5) . . ?
C41 S41 Cu2 109.04(14) . . ?
C41 S41 Cu1 105.03(13) . . ?
Cu2 S41 Cu1 70.15(3) . . ?
N42 C41 C43 125.5(3) . . ?
N42 C41 S41 120.6(3) . . ?
C43 C41 S41 113.8(3) . . ?
C41 N42 C49 122.1(3) . . ?
C41 N42 Cu3 119.4(3) . . ?
C49 N42 Cu3 118.2(2) . . ?
C44 C43 C48 119.8(4) . . ?
C44 C43 C41 119.6(4) . . ?
C48 C43 C41 120.4(4) . . ?
C45 C44 C43 119.9(4) . . ?
C46 C45 C44 120.4(5) . . ?
C47 C46 C45 120.0(4) . . ?
C46 C47 C48 120.6(4) . . ?
C43 C48 C47 119.3(4) . . ?
C54 C49 C50 118.1(4) . . ?
C54 C49 N42 120.9(4) . . ?
C50 C49 N42 120.8(4) . . ?
C51 C50 C49 121.2(4) . . ?
C51 C50 Br50 119.2(4) . . ?
C49 C50 Br50 119.6(3) . . ?
C52 C51 C50 120.3(5) . . ?
C51 C52 C53 119.7(4) . . ?
C52 C53 C54 119.8(5) . . ?
C49 C54 C53 120.8(5) . . ?
C61 S61 Cu3 109.47(14) . . ?
C61 S61 Cu2 103.88(13) . . ?
Cu3 S61 Cu2 67.41(3) . . ?
N62 C61 C63 125.0(3) . . ?
N62 C61 S61 120.6(3) . . ?
C63 C61 S61 114.3(3) . . ?
C61 N62 C69 123.1(3) . . ?
C61 N62 Cu4 120.0(3) . . ?
C69 N62 Cu4 116.5(2) . . ?
C68 C63 C64 119.5(4) . . ?
C68 C63 C61 121.2(4) . . ?
C64 C63 C61 119.2(4) . . ?
C63 C64 C65 119.8(5) . . ?
C66 C65 C64 120.6(6) . . ?
C65 C66 C67 119.8(5) . . ?
C66 C67 C68 120.5(5) . . ?
C63 C68 C67 119.7(5) . . ?
C70 C69 C74 118.1(4) . . ?
C70 C69 N62 121.7(4) . . ?
C74 C69 N62 119.6(4) . . ?
C69 C70 C71 121.3(4) . . ?
C69 C70 Br70 119.7(3) . . ?
C71 C70 Br70 119.0(3) . . ?
C72 C71 C70 119.4(4) . . ?
C71 C72 C73 120.7(4) . . ?
C72 C73 C74 119.5(5) . . ?
C69 C74 C73 120.9(4) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C80 119.7(6) . . ?
C86 C81 C80 120.3(6) . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C82' C81' C86' 120.0 . . ?
C82' C81' C80' 118.6(7) . . ?
C86' C81' C80' 121.4(7) . . ?
C81' C82' C83' 120.0 . . ?
C84' C83' C82' 120.0 . . ?
C83' C84' C85' 120.0 . . ?
C86' C85' C84' 120.0 . . ?
C85' C86' C81' 120.0 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C90 119.9(7) . . ?
C96 C91 C90 120.1(7) . . ?
C91 C92 C93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C94 C95 C96 120.0 . . ?
C95 C96 C91 120.0 . . ?
C92' C91' C96' 120.0 . . ?
C92' C91' C90' 120.8(8) . . ?
C96' C91' C90' 119.2(8) . . ?
C93' C92' C91' 120.0 . . ?
C92' C93' C94' 120.0 . . ?
C95' C94' C93' 120.0 . . ?
C94' C95' C96' 120.0 . . ?
C95' C96' C91' 120.0 . . ?

_refine_diff_density_max         2.154
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.096


