# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_compound_2b
_database_code_depnum_ccdc_archive 'CCDC 2258923'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 Cu N2 S4'
_chemical_formula_sum            'C30 H28 Cu N2 S4'
_chemical_formula_weight         608.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 Cu N2 S4 '
_chemical_oxdiff_usercomment     JCS_04
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_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                   11.1900(6)
_cell_length_b                   17.2006(6)
_cell_length_c                   14.9006(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.231(4)
_cell_angle_gamma                90
_cell_volume                     2845.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5017
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.7120
_cell_measurement_theta_min      4.7250
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    3.994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'Fragment (from block)'
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21888
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.449
_diffrn_reflns_theta_min         3.943
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    6.00    --    0.00  10.00 -60.00  356
  2  ω   -179.00  -1.00   0.50   24.00    --  -90.00  58.00-104.95  356
  3  ω   -179.00  -1.00   0.50   24.00    --  -90.00  56.00-173.49  356
  4  ω   -179.00  -1.00   0.50   24.00    --  -90.00  58.00 -25.55  356
  5  ω    -91.00  -4.00   0.50   24.00    --  -90.00  58.00 -33.11  174
  6  ω    -91.00  -4.00   0.50   24.00    --  -90.00  58.00 -33.11  174
  7  ω    -64.00 -38.00   0.50   24.00    --  -90.00  10.00 150.00   52
  8  ω   -144.00-100.00   0.50   24.00    --  -90.00  30.00 -90.00   88
  9  ω    -45.00 -10.00   0.50   24.00    --  -90.00  30.00 -90.00   70
 10  ω   -144.00 -60.00   0.50   24.00    --  -90.00  58.00-104.95  168
 11  ω   -123.00 -97.00   0.50   24.00    --  -90.00  51.00  95.07   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0200805000
_diffrn_orient_matrix_UB_12      0.0847658000
_diffrn_orient_matrix_UB_13      0.0320184000
_diffrn_orient_matrix_UB_21      0.1372697000
_diffrn_orient_matrix_UB_22      -0.0125117000
_diffrn_orient_matrix_UB_23      0.0090794000
_diffrn_orient_matrix_UB_31      0.0004960000
_diffrn_orient_matrix_UB_32      0.0262395000
_diffrn_orient_matrix_UB_33      -0.0987591000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3704
_reflns_number_total             5239
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0772P)²+5.8252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C18(H18), C19(H19), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61252(7) 0.42260(4) 0.52800(5) 0.0289(2) Uani 1 1 d . . . . .
S1 S 0.47666(13) 0.35076(7) 0.42921(8) 0.0294(3) Uani 1 1 d . . . . .
S2 S 0.59084(13) 0.49762(7) 0.39912(8) 0.0291(3) Uani 1 1 d . . . . .
S3 S 0.75596(13) 0.48982(7) 0.62464(8) 0.0284(3) Uani 1 1 d . . . . .
S4 S 0.70082(13) 0.32663(7) 0.62284(8) 0.0306(3) Uani 1 1 d . . . . .
N1 N 0.4765(4) 0.4123(2) 0.2644(3) 0.0251(9) Uani 1 1 d . . . . .
N2 N 0.8584(4) 0.3921(2) 0.7511(3) 0.0264(10) Uani 1 1 d . . . . .
C1 C 0.5094(5) 0.4199(3) 0.3528(3) 0.0244(11) Uani 1 1 d . . . . .
C2 C 0.4053(5) 0.3457(3) 0.2280(3) 0.0252(11) Uani 1 1 d . . . . .
C3 C 0.4640(5) 0.2793(3) 0.2031(3) 0.0290(12) Uani 1 1 d . . . . .
H3 H 0.549433 0.275829 0.212427 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3946(5) 0.2181(3) 0.1643(4) 0.0329(13) Uani 1 1 d . . . . .
H4 H 0.433835 0.172678 0.146465 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2704(6) 0.2213(3) 0.1508(4) 0.0329(13) Uani 1 1 d . . . . .
C6 C 0.2148(6) 0.2889(3) 0.1779(4) 0.0341(13) Uani 1 1 d . . . . .
H6 H 0.129352 0.292372 0.169640 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2819(5) 0.3505(3) 0.2164(3) 0.0304(12) Uani 1 1 d . . . . .
H7 H 0.242955 0.395912 0.234591 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1963(6) 0.1555(3) 0.1065(4) 0.0454(16) Uani 1 1 d . . . . .
H8A H 0.216128 0.148043 0.044845 0.068 Uiso 1 1 calc R U . . .
H8B H 0.110524 0.168010 0.104244 0.068 Uiso 1 1 calc R U . . .
H8C H 0.214030 0.107763 0.141448 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5144(5) 0.4683(3) 0.2006(3) 0.0258(11) Uani 1 1 d . . . . .
C10 C 0.4716(5) 0.5440(3) 0.1997(3) 0.0329(13) Uani 1 1 d . . . . .
H10 H 0.412884 0.558796 0.237236 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5169(6) 0.5983(3) 0.1421(4) 0.0362(14) Uani 1 1 d . . . . .
H11 H 0.489438 0.650559 0.142328 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5996(5) 0.5782(3) 0.0856(3) 0.0319(12) Uani 1 1 d . . . . .
C13 C 0.6370(6) 0.5010(3) 0.0857(4) 0.0432(16) Uani 1 1 d . . . . .
H13 H 0.692533 0.485379 0.045973 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5949(6) 0.4465(3) 0.1428(4) 0.0375(14) Uani 1 1 d . . . . .
H14 H 0.621643 0.394172 0.141830 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6519(6) 0.6381(3) 0.0281(4) 0.0444(16) Uani 1 1 d . . . . .
H15A H 0.594742 0.681093 0.015495 0.067 Uiso 1 1 calc R U . . .
H15B H 0.667637 0.614325 -0.029044 0.067 Uiso 1 1 calc R U . . .
H15C H 0.727517 0.658008 0.060293 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7825(5) 0.4012(3) 0.6757(3) 0.0259(11) Uani 1 1 d . . . . .
C17 C 0.9221(5) 0.4586(3) 0.7962(3) 0.0282(12) Uani 1 1 d . . . . .
C18 C 1.0173(6) 0.4916(3) 0.7593(4) 0.0372(14) Uani 1 1 d . . . . .
H18 H 1.042493 0.471032 0.705618 0.045 Uiso 1 1 calc R U . . .
C19 C 1.0755(6) 0.5553(3) 0.8020(4) 0.0415(15) Uani 1 1 d . . . . .
H19 H 1.140766 0.578432 0.776785 0.050 Uiso 1 1 calc R U . . .
C20 C 1.0402(6) 0.5858(3) 0.8807(4) 0.0373(14) Uani 1 1 d . . . . .
C21 C 0.9440(6) 0.5513(3) 0.9162(4) 0.0366(13) Uani 1 1 d . . . . .
H21 H 0.918381 0.571552 0.969961 0.044 Uiso 1 1 calc R U . . .
C22 C 0.8850(5) 0.4875(3) 0.8739(3) 0.0318(12) Uani 1 1 d . . . . .
H22 H 0.819482 0.464092 0.898585 0.038 Uiso 1 1 calc R U . . .
C23 C 1.1039(7) 0.6555(3) 0.9271(5) 0.0510(17) Uani 1 1 d . . . . .
H23A H 1.054883 0.676962 0.971230 0.076 Uiso 1 1 calc R U . . .
H23B H 1.115658 0.695188 0.881884 0.076 Uiso 1 1 calc R U . . .
H23C H 1.182336 0.639294 0.958216 0.076 Uiso 1 1 calc R U . . .
C24 C 0.8763(5) 0.3180(3) 0.7982(3) 0.0280(12) Uani 1 1 d . . . . .
C25 C 0.7815(5) 0.2818(3) 0.8322(3) 0.0306(12) Uani 1 1 d . . . . .
H25 H 0.703614 0.304606 0.824576 0.037 Uiso 1 1 calc R U . . .
C26 C 0.8013(5) 0.2113(3) 0.8779(3) 0.0321(13) Uani 1 1 d . . . . .
H26 H 0.735797 0.185864 0.900384 0.039 Uiso 1 1 calc R U . . .
C27 C 0.9149(5) 0.1776(3) 0.8911(3) 0.0316(12) Uani 1 1 d . . . . .
C28 C 1.0098(6) 0.2154(3) 0.8576(4) 0.0335(13) Uani 1 1 d . . . . .
H28 H 1.088038 0.192991 0.866129 0.040 Uiso 1 1 calc R U . . .
C29 C 0.9912(5) 0.2859(3) 0.8116(4) 0.0337(13) Uani 1 1 d . . . . .
H29 H 1.056557 0.311705 0.789450 0.040 Uiso 1 1 calc R U . . .
C30 C 0.9336(6) 0.1011(3) 0.9418(4) 0.0335(13) Uani 1 1 d . . . . .
H30A H 0.924670 0.109352 1.005649 0.050 Uiso 1 1 calc R U . . .
H30B H 1.014690 0.081412 0.936718 0.050 Uiso 1 1 calc R U . . .
H30C H 0.873678 0.063286 0.915600 0.050 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 S1 2.3327(15) . ?
Cu1 S2 2.3010(14) . ?
Cu1 S3 2.3248(15) . ?
Cu1 S4 2.3124(14) . ?
S1 C1 1.717(5) . ?
S2 C1 1.714(5) . ?
S3 C16 1.714(5) . ?
S4 C16 1.708(5) . ?
N1 C1 1.330(6) . ?
N1 C2 1.459(6) . ?
N1 C9 1.454(6) . ?
N2 C16 1.329(6) . ?
N2 C17 1.465(6) . ?
N2 C24 1.457(6) . ?
C2 C3 1.392(7) . ?
C2 C7 1.372(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(8) . ?
C5 C6 1.402(7) . ?
C5 C8 1.505(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(7) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.386(7) . ?
C9 C14 1.375(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(8) . ?
C12 C13 1.392(8) . ?
C12 C15 1.506(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(8) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.380(8) . ?
C17 C22 1.371(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(8) . ?
C20 C21 1.391(8) . ?
C20 C23 1.515(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(8) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.380(7) . ?
C24 C29 1.391(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(8) . ?
C27 C28 1.390(8) . ?
C27 C30 1.517(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(7) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Cu1 S1 77.21(5) . . ?
S2 Cu1 S3 103.30(5) . . ?
S2 Cu1 S4 154.48(6) . . ?
S3 Cu1 S1 176.97(6) . . ?
S4 Cu1 S1 101.65(5) . . ?
S4 Cu1 S3 76.58(5) . . ?
C1 S1 Cu1 82.82(17) . . ?
C1 S2 Cu1 83.87(17) . . ?
C16 S3 Cu1 84.27(18) . . ?
C16 S4 Cu1 84.77(18) . . ?
C1 N1 C2 121.0(4) . . ?
C1 N1 C9 121.0(4) . . ?
C9 N1 C2 117.9(4) . . ?
C16 N2 C17 121.2(4) . . ?
C16 N2 C24 123.0(4) . . ?
C24 N2 C17 115.6(4) . . ?
S2 C1 S1 114.9(3) . . ?
N1 C1 S1 122.2(4) . . ?
N1 C1 S2 122.9(4) . . ?
C3 C2 N1 119.3(5) . . ?
C7 C2 N1 119.5(4) . . ?
C7 C2 C3 121.2(5) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(5) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 117.8(5) . . ?
C4 C5 C8 121.5(5) . . ?
C6 C5 C8 120.7(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(6) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 119.5(5) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 120.0(4) . . ?
C14 C9 N1 119.8(4) . . ?
C14 C9 C10 120.1(5) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.7(5) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(5) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 117.8(5) . . ?
C11 C12 C15 121.2(5) . . ?
C13 C12 C15 121.0(5) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 120.0(5) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S4 C16 S3 114.2(3) . . ?
N2 C16 S3 122.4(4) . . ?
N2 C16 S4 123.3(4) . . ?
C18 C17 N2 119.6(4) . . ?
C22 C17 N2 119.3(5) . . ?
C22 C17 C18 121.1(5) . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(5) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.3(6) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 118.4(5) . . ?
C19 C20 C23 121.2(6) . . ?
C21 C20 C23 120.4(5) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(5) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 119.5(5) . . ?
C17 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N2 120.5(5) . . ?
C25 C24 C29 120.4(5) . . ?
C29 C24 N2 119.0(5) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(5) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(5) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 118.8(5) . . ?
C26 C27 C30 119.9(5) . . ?
C28 C27 C30 121.3(5) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 119.6(5) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 S2 -10.1(3) . . . . ?
Cu1 S1 C1 N1 168.2(5) . . . . ?
Cu1 S2 C1 S1 10.2(3) . . . . ?
Cu1 S2 C1 N1 -168.1(5) . . . . ?
Cu1 S3 C16 S4 3.7(3) . . . . ?
Cu1 S3 C16 N2 -174.9(4) . . . . ?
Cu1 S4 C16 S3 -3.8(3) . . . . ?
Cu1 S4 C16 N2 174.9(5) . . . . ?
N1 C2 C3 C4 -176.7(4) . . . . ?
N1 C2 C7 C6 176.9(4) . . . . ?
N1 C9 C10 C11 175.2(5) . . . . ?
N1 C9 C14 C13 -176.0(5) . . . . ?
N2 C17 C18 C19 179.0(5) . . . . ?
N2 C17 C22 C21 -179.1(5) . . . . ?
N2 C24 C25 C26 -179.3(4) . . . . ?
N2 C24 C29 C28 179.2(5) . . . . ?
C1 N1 C2 C3 -90.9(6) . . . . ?
C1 N1 C2 C7 91.1(6) . . . . ?
C1 N1 C9 C10 -67.2(7) . . . . ?
C1 N1 C9 C14 111.3(6) . . . . ?
C2 N1 C1 S1 2.9(7) . . . . ?
C2 N1 C1 S2 -178.9(4) . . . . ?
C2 N1 C9 C10 115.3(5) . . . . ?
C2 N1 C9 C14 -66.2(7) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C2 C7 C6 -1.0(7) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C3 C4 C5 C8 178.4(5) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C5 C6 C7 C2 0.2(8) . . . . ?
C7 C2 C3 C4 1.2(7) . . . . ?
C8 C5 C6 C7 -178.2(5) . . . . ?
C9 N1 C1 S1 -174.6(4) . . . . ?
C9 N1 C1 S2 3.6(7) . . . . ?
C9 N1 C2 C3 86.6(6) . . . . ?
C9 N1 C2 C7 -91.4(6) . . . . ?
C9 C10 C11 C12 1.6(9) . . . . ?
C10 C9 C14 C13 2.5(9) . . . . ?
C10 C11 C12 C13 0.9(9) . . . . ?
C10 C11 C12 C15 -176.7(6) . . . . ?
C11 C12 C13 C14 -1.7(9) . . . . ?
C12 C13 C14 C9 0.1(10) . . . . ?
C14 C9 C10 C11 -3.3(8) . . . . ?
C15 C12 C13 C14 175.9(6) . . . . ?
C16 N2 C17 C18 -74.7(7) . . . . ?
C16 N2 C17 C22 104.6(6) . . . . ?
C16 N2 C24 C25 -60.8(7) . . . . ?
C16 N2 C24 C29 121.6(6) . . . . ?
C17 N2 C16 S3 1.5(7) . . . . ?
C17 N2 C16 S4 -177.1(4) . . . . ?
C17 N2 C24 C25 114.0(5) . . . . ?
C17 N2 C24 C29 -63.5(6) . . . . ?
C17 C18 C19 C20 0.3(9) . . . . ?
C18 C17 C22 C21 0.2(8) . . . . ?
C18 C19 C20 C21 -0.3(9) . . . . ?
C18 C19 C20 C23 -180.0(6) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C20 C21 C22 C17 -0.2(8) . . . . ?
C22 C17 C18 C19 -0.2(9) . . . . ?
C23 C20 C21 C22 179.9(5) . . . . ?
C24 N2 C16 S3 176.1(4) . . . . ?
C24 N2 C16 S4 -2.4(7) . . . . ?
C24 N2 C17 C18 110.4(5) . . . . ?
C24 N2 C17 C22 -70.4(6) . . . . ?
C24 C25 C26 C27 1.1(8) . . . . ?
C25 C24 C29 C28 1.7(8) . . . . ?
C25 C26 C27 C28 -0.2(8) . . . . ?
C25 C26 C27 C30 179.5(5) . . . . ?
C26 C27 C28 C29 0.0(8) . . . . ?
C27 C28 C29 C24 -0.8(8) . . . . ?
C29 C24 C25 C26 -1.8(7) . . . . ?
C30 C27 C28 C29 -179.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.937
_oxdiff_exptl_absorpt_empirical_full_min 0.549
####################################################################### 
# 
# 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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 2258925'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_Compound_4          
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Despite multiple recrystallisation attempts, all crystals of this sample were  found to be twinned. The best-diffracting crystal was a split crystal and the high-angle diffraction was not very strong. This gave poor data metrics  including a low completeness, high Rint and low I/sigma ratio. This explains  the Level A errors in CheckCIF.
;
_vrf_PLAT020_Compound_4          
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.280 Report
RESPONSE: Despite multiple recrystallisation attempts, all crystals of this sample were  found to be twinned. The best-diffracting crystal was a split crystal and the high-angle diffraction was not very strong. This gave poor data metrics  including a low completeness, high Rint and low I/sigma ratio. This explains  the Level A errors in CheckCIF.
;
_vrf_PLAT029_Compound_4          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.905 Why?
RESPONSE: Despite multiple recrystallisation attempts, all crystals of this sample were  found to be twinned. The best-diffracting crystal was a split crystal and the high-angle diffraction was not very strong. This gave poor data metrics  including a low completeness, high Rint and low I/sigma ratio. This explains  the Level A errors in CheckCIF.
;
# Added during the CSD deposition process: Tuesday 25 April 2023 05:07 PM
# end Validation Reply Form

_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H44 Cu N P2 S2'
_chemical_formula_sum            'C51 H44 Cu N P2 S2'
_chemical_formula_weight         860.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C51 H44 N Cu P2 S2'
_chemical_oxdiff_usercomment     JCS_194
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   18.9452(4)
_cell_length_b                   12.0938(2)
_cell_length_c                   19.1076(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.406(3)
_cell_angle_gamma                90
_cell_volume                     4220.61(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15087
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9840
_cell_measurement_theta_min      1.9590
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.769
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2796
_diffrn_reflns_av_unetI/netI     0.1529
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51312
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.718
_diffrn_reflns_theta_min         2.020
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  79.00   0.50   60.00    --  -10.60  -4.00 -43.00  358
  2  ω   -100.00  24.00   0.50   60.00    --  -10.60 -60.00-120.00  248
  3  ω    -45.00  79.00   0.50   60.00    --  -10.60  60.00-150.00  248
  4  ω    -50.00  33.00   0.50   60.00    --  -10.60  38.00  60.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors 
and an AFC12 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0338036000
_diffrn_orient_matrix_UB_12      0.0024878000
_diffrn_orient_matrix_UB_13      0.0093168000
_diffrn_orient_matrix_UB_21      -0.0190624000
_diffrn_orient_matrix_UB_22      0.0023997000
_diffrn_orient_matrix_UB_23      -0.0373272000
_diffrn_orient_matrix_UB_31      -0.0021828000
_diffrn_orient_matrix_UB_32      -0.0585447000
_diffrn_orient_matrix_UB_33      -0.0011636000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6148
_reflns_number_total             9554
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         9554
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+13.0086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2147
_refine_special_details          
;
Despite multiple recrystallisation attempts, all crystals of this sample were 
found to be twinned. The best-diffracting crystal was a split crystal and the
high-angle diffraction was not very strong. This gave poor data metrics 
including a low completeness, high Rint and low I/sigma ratio. This explains 
the Level A errors in CheckCIF.

Although an hklf5 file was generated for this sample, the solution metrics 
were significantly better when the hklf4 file was used for refinement cycles.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C34) = Uanis(C40) = Uanis(C46)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26431(3) 0.64673(6) 0.32878(3) 0.01221(17) Uani 1 1 d . . . . .
S1 S 0.16328(6) 0.53554(12) 0.26634(6) 0.0126(3) Uani 1 1 d . . . . .
P1 P 0.24272(6) 0.82863(12) 0.31926(6) 0.0117(3) Uani 1 1 d . . . . .
N1 N 0.1458(2) 0.3747(4) 0.3545(2) 0.0108(8) Uani 1 1 d . . . . .
C1 C 0.1800(2) 0.4711(5) 0.3485(2) 0.0103(10) Uani 1 1 d . . . . .
S2 S 0.24036(6) 0.53018(12) 0.42211(6) 0.0141(3) Uani 1 1 d . . . . .
P2 P 0.36300(6) 0.58712(12) 0.29431(6) 0.0109(3) Uani 1 1 d . . . . .
C2 C 0.1048(2) 0.3141(5) 0.2916(2) 0.0118(10) Uani 1 1 d . . . . .
C3 C 0.1422(3) 0.2530(5) 0.2512(3) 0.0170(12) Uani 1 1 d . . . . .
H3 H 0.194117 0.257144 0.262176 0.020 Uiso 1 1 calc R U . . .
C4 C 0.1042(3) 0.1865(5) 0.1951(3) 0.0158(11) Uani 1 1 d . . . . .
H4 H 0.130439 0.145660 0.167697 0.019 Uiso 1 1 calc R U . . .
C5 C 0.0282(3) 0.1780(5) 0.1778(2) 0.0145(11) Uani 1 1 d . . . . .
C6 C -0.0082(3) 0.2412(5) 0.2190(3) 0.0175(12) Uani 1 1 d . . . . .
H6 H -0.060089 0.237231 0.208197 0.021 Uiso 1 1 calc R U . . .
C7 C 0.0290(3) 0.3086(5) 0.2746(3) 0.0157(11) Uani 1 1 d . . . . .
H7 H 0.002865 0.351118 0.301263 0.019 Uiso 1 1 calc R U . . .
C8 C -0.0130(3) 0.1025(5) 0.1181(3) 0.0217(13) Uani 1 1 d . . . . .
H8A H -0.034937 0.146129 0.074578 0.033 Uiso 1 1 calc R U . . .
H8B H -0.051657 0.064127 0.133935 0.033 Uiso 1 1 calc R U . . .
H8C H 0.020837 0.048039 0.107102 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1574(3) 0.3128(5) 0.4222(2) 0.0127(10) Uani 1 1 d . . . . .
C10 C 0.1029(3) 0.3112(5) 0.4578(3) 0.0172(11) Uani 1 1 d . . . . .
H10 H 0.061084 0.357356 0.441902 0.021 Uiso 1 1 calc R U . . .
C11 C 0.1096(3) 0.2412(6) 0.5174(3) 0.0204(12) Uani 1 1 d . . . . .
H11 H 0.071635 0.239388 0.541431 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1700(3) 0.1747(5) 0.5420(3) 0.0175(11) Uani 1 1 d . . . . .
C13 C 0.2261(3) 0.1809(5) 0.5068(3) 0.0191(12) Uani 1 1 d . . . . .
H13 H 0.269247 0.138094 0.524190 0.023 Uiso 1 1 calc R U . . .
C14 C 0.2192(3) 0.2492(5) 0.4464(3) 0.0181(12) Uani 1 1 d . . . . .
H14 H 0.256994 0.251733 0.422217 0.022 Uiso 1 1 calc R U . . .
C15 C 0.1757(3) 0.0949(6) 0.6040(3) 0.0291(15) Uani 1 1 d . . . . .
H15A H 0.215176 0.118374 0.645815 0.044 Uiso 1 1 calc R U . . .
H15B H 0.186285 0.020565 0.589015 0.044 Uiso 1 1 calc R U . . .
H15C H 0.129280 0.093819 0.617542 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3217(2) 0.9167(5) 0.3568(3) 0.0138(10) Uani 1 1 d . . . . .
C17 C 0.3270(3) 0.9836(5) 0.4177(3) 0.0182(12) Uani 1 1 d . . . . .
H17 H 0.286878 0.988163 0.438721 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3903(3) 1.0433(6) 0.4477(3) 0.0248(13) Uani 1 1 d . . . . .
H18 H 0.393445 1.087340 0.489558 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4490(3) 1.0397(6) 0.4173(3) 0.0226(13) Uani 1 1 d . . . . .
H19 H 0.491911 1.081974 0.437390 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4440(3) 0.9730(5) 0.3571(3) 0.0193(12) Uani 1 1 d . . . . .
H20 H 0.484117 0.968962 0.336123 0.023 Uiso 1 1 calc R U . . .
C21 C 0.3817(3) 0.9129(5) 0.3274(3) 0.0187(11) Uani 1 1 d . . . . .
H21 H 0.379430 0.867861 0.286056 0.022 Uiso 1 1 calc R U . . .
C22 C 0.1732(2) 0.8845(5) 0.3595(3) 0.0144(11) Uani 1 1 d . . . . .
C23 C 0.1588(3) 0.8291(5) 0.4187(3) 0.0187(12) Uani 1 1 d . . . . .
H23 H 0.184233 0.762860 0.436482 0.022 Uiso 1 1 calc R U . . .
C24 C 0.1069(3) 0.8719(6) 0.4512(3) 0.0246(13) Uani 1 1 d . . . . .
H24 H 0.098163 0.835965 0.492329 0.029 Uiso 1 1 calc R U . . .
C25 C 0.0682(3) 0.9658(6) 0.4240(3) 0.0238(13) Uani 1 1 d . . . . .
H25 H 0.032530 0.993862 0.446165 0.029 Uiso 1 1 calc R U . . .
C26 C 0.0810(3) 1.0192(6) 0.3650(3) 0.0230(13) Uani 1 1 d . . . . .
H26 H 0.053734 1.083458 0.346104 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1338(3) 0.9790(5) 0.3332(3) 0.0205(12) Uani 1 1 d . . . . .
H27 H 0.142903 1.016850 0.292888 0.025 Uiso 1 1 calc R U . . .
C28 C 0.2100(3) 0.8726(5) 0.2245(2) 0.0114(10) Uani 1 1 d . . . . .
C29 C 0.1510(3) 0.8129(5) 0.1798(3) 0.0137(10) Uani 1 1 d . . . . .
H29 H 0.130702 0.752533 0.199732 0.016 Uiso 1 1 calc R U . . .
C30 C 0.1223(3) 0.8404(5) 0.1081(3) 0.0194(12) Uani 1 1 d . . . . .
H30 H 0.081038 0.801568 0.079646 0.023 Uiso 1 1 calc R U . . .
C31 C 0.1536(3) 0.9250(6) 0.0770(3) 0.0225(13) Uani 1 1 d . . . . .
H31 H 0.135064 0.942077 0.026973 0.027 Uiso 1 1 calc R U . . .
C32 C 0.2123(3) 0.9842(6) 0.1198(3) 0.0234(13) Uani 1 1 d . . . . .
H32 H 0.233994 1.041552 0.098649 0.028 Uiso 1 1 calc R U . . .
C33 C 0.2393(3) 0.9606(5) 0.1925(3) 0.0201(12) Uani 1 1 d . . . . .
H33 H 0.277971 1.003933 0.221372 0.024 Uiso 1 1 calc R U . . .
C34 C 0.3727(2) 0.6589(4) 0.2134(2) 0.0102(6) Uani 1 1 d . . . . .
C35 C 0.3094(3) 0.6738(5) 0.1569(3) 0.0180(12) Uani 1 1 d . . . . .
H35 H 0.263902 0.647516 0.162357 0.022 Uiso 1 1 calc R U . . .
C36 C 0.3118(3) 0.7260(6) 0.0934(3) 0.0226(13) Uani 1 1 d . . . . .
H36 H 0.268219 0.734361 0.055220 0.027 Uiso 1 1 calc R U . . .
C37 C 0.3775(3) 0.7663(6) 0.0851(3) 0.0243(13) Uani 1 1 d . . . . .
H37 H 0.379212 0.802138 0.041327 0.029 Uiso 1 1 calc R U . . .
C38 C 0.4409(3) 0.7539(5) 0.1410(3) 0.0223(13) Uani 1 1 d . . . . .
H38 H 0.485865 0.782205 0.135500 0.027 Uiso 1 1 calc R U . . .
C39 C 0.4393(2) 0.7007(5) 0.2050(3) 0.0145(10) Uani 1 1 d . . . . .
H39 H 0.482995 0.692548 0.242957 0.017 Uiso 1 1 calc R U . . .
C40 C 0.3623(2) 0.4432(4) 0.2652(2) 0.0102(6) Uani 1 1 d . U . . .
C41 C 0.3767(3) 0.4082(5) 0.2008(3) 0.0171(11) Uani 1 1 d . . . . .
H41 H 0.386196 0.462075 0.168312 0.021 Uiso 1 1 calc R U . . .
C42 C 0.3776(3) 0.2981(5) 0.1829(3) 0.0193(12) Uani 1 1 d . . . . .
H42 H 0.387915 0.276901 0.138714 0.023 Uiso 1 1 calc R U . . .
C43 C 0.3635(3) 0.2184(6) 0.2292(3) 0.0213(12) Uani 1 1 d . . . . .
H43 H 0.364533 0.142270 0.217244 0.026 Uiso 1 1 calc R U . . .
C44 C 0.3480(3) 0.2499(5) 0.2934(3) 0.0190(12) Uani 1 1 d . . . . .
H44 H 0.337734 0.195102 0.324932 0.023 Uiso 1 1 calc R U . . .
C45 C 0.3472(2) 0.3602(5) 0.3116(3) 0.0164(11) Uani 1 1 d . . . . .
H45 H 0.336443 0.380635 0.355672 0.020 Uiso 1 1 calc R U . . .
C46 C 0.4520(2) 0.5981(4) 0.3605(2) 0.0102(6) Uani 1 1 d . . . . .
C47 C 0.4579(3) 0.6652(5) 0.4210(3) 0.0202(12) Uani 1 1 d . . . . .
H47 H 0.416299 0.704959 0.426019 0.024 Uiso 1 1 calc R U . . .
C48 C 0.5239(3) 0.6748(6) 0.4741(3) 0.0259(14) Uani 1 1 d . . . . .
H48 H 0.527477 0.721974 0.514641 0.031 Uiso 1 1 calc R U . . .
C49 C 0.5845(3) 0.6153(6) 0.4678(3) 0.0252(14) Uani 1 1 d . . . . .
H49 H 0.629560 0.621006 0.504319 0.030 Uiso 1 1 calc R U . . .
C50 C 0.5793(3) 0.5479(5) 0.4083(3) 0.0202(12) Uani 1 1 d . . . . .
H50 H 0.621051 0.507896 0.403816 0.024 Uiso 1 1 calc R U . . .
C51 C 0.5136(2) 0.5379(5) 0.3550(3) 0.0136(10) Uani 1 1 d . . . . .
H51 H 0.510406 0.490209 0.314705 0.016 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 S1 2.3837(14) . ?
Cu1 P1 2.2361(16) . ?
Cu1 S2 2.4088(14) . ?
Cu1 P2 2.2592(13) . ?
S1 C1 1.705(5) . ?
P1 C16 1.821(5) . ?
P1 C22 1.822(5) . ?
P1 C28 1.829(5) . ?
N1 C1 1.353(7) . ?
N1 C2 1.445(6) . ?
N1 C9 1.460(6) . ?
C1 S2 1.715(5) . ?
P2 C34 1.825(5) . ?
P2 C40 1.826(6) . ?
P2 C46 1.824(5) . ?
C2 C3 1.392(7) . ?
C2 C7 1.388(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(6) . ?
C5 C6 1.403(8) . ?
C5 C8 1.506(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(7) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.380(6) . ?
C9 C14 1.374(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(8) . ?
C12 C13 1.401(7) . ?
C12 C15 1.512(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(8) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.400(7) . ?
C16 C21 1.397(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(7) . ?
C22 C27 1.386(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.412(7) . ?
C28 C33 1.412(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(6) . ?
C34 C39 1.407(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(7) . ?
C40 C45 1.418(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(7) . ?
C46 C51 1.404(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(7) . ?
C51 H51 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S2 75.90(4) . . ?
P1 Cu1 S1 114.15(5) . . ?
P1 Cu1 S2 124.72(5) . . ?
P1 Cu1 P2 115.97(5) . . ?
P2 Cu1 S1 106.90(5) . . ?
P2 Cu1 S2 111.24(5) . . ?
C1 S1 Cu1 82.47(17) . . ?
C16 P1 Cu1 115.46(18) . . ?
C16 P1 C22 103.2(2) . . ?
C16 P1 C28 104.3(2) . . ?
C22 P1 Cu1 117.87(19) . . ?
C22 P1 C28 102.5(2) . . ?
C28 P1 Cu1 111.90(18) . . ?
C1 N1 C2 122.0(4) . . ?
C1 N1 C9 123.6(4) . . ?
C2 N1 C9 113.5(4) . . ?
S1 C1 S2 119.0(3) . . ?
N1 C1 S1 119.7(3) . . ?
N1 C1 S2 121.3(3) . . ?
C1 S2 Cu1 81.50(17) . . ?
C34 P2 Cu1 111.87(16) . . ?
C34 P2 C40 101.0(2) . . ?
C40 P2 Cu1 116.92(15) . . ?
C46 P2 Cu1 117.32(15) . . ?
C46 P2 C34 105.7(2) . . ?
C46 P2 C40 102.2(2) . . ?
C3 C2 N1 119.4(4) . . ?
C7 C2 N1 120.9(4) . . ?
C7 C2 C3 119.5(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 117.3(5) . . ?
C4 C5 C8 121.3(5) . . ?
C6 C5 C8 121.4(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(4) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 H7 120.2 . . ?
C6 C7 C2 119.7(5) . . ?
C6 C7 H7 120.2 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 119.2(4) . . ?
C14 C9 N1 119.9(4) . . ?
C14 C9 C10 120.6(5) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(5) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 118.3(5) . . ?
C11 C12 C15 121.3(5) . . ?
C13 C12 C15 120.4(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 119.5(4) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 122.3(4) . . ?
C21 C16 P1 119.6(4) . . ?
C21 C16 C17 117.9(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.7(5) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.2(5) . . ?
C20 C21 H21 119.4 . . ?
C23 C22 P1 118.7(4) . . ?
C27 C22 P1 122.3(4) . . ?
C27 C22 C23 119.0(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(6) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.7(5) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 P1 117.1(4) . . ?
C29 C28 C33 117.5(4) . . ?
C33 C28 P1 125.4(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.3(5) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.5(5) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(6) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.7(5) . . ?
C32 C33 H33 119.6 . . ?
C35 C34 P2 117.2(3) . . ?
C35 C34 C39 118.6(4) . . ?
C39 C34 P2 124.2(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(5) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(5) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(5) . . ?
C39 C38 H38 119.6 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.8(5) . . ?
C38 C39 H39 120.1 . . ?
C41 C40 P2 124.8(4) . . ?
C41 C40 C45 117.1(5) . . ?
C45 C40 P2 118.1(4) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.1(5) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(5) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(6) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.5(5) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 H45 119.7 . . ?
C44 C45 C40 120.6(5) . . ?
C44 C45 H45 119.7 . . ?
C47 C46 P2 118.3(4) . . ?
C47 C46 C51 118.7(4) . . ?
C51 C46 P2 123.0(4) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.9(5) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.9(5) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(5) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.7(5) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0(5) . . ?
C50 C51 H51 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 -169.8(4) . . . . ?
Cu1 S1 C1 S2 10.1(2) . . . . ?
Cu1 P1 C16 C17 -113.2(5) . . . . ?
Cu1 P1 C16 C21 62.5(5) . . . . ?
Cu1 P1 C22 C23 27.2(5) . . . . ?
Cu1 P1 C22 C27 -152.2(4) . . . . ?
Cu1 P1 C28 C29 50.5(4) . . . . ?
Cu1 P1 C28 C33 -129.0(4) . . . . ?
Cu1 P2 C34 C35 -44.0(5) . . . . ?
Cu1 P2 C34 C39 135.3(4) . . . . ?
Cu1 P2 C40 C41 129.6(4) . . . . ?
Cu1 P2 C40 C45 -51.5(4) . . . . ?
Cu1 P2 C46 C47 -15.2(5) . . . . ?
Cu1 P2 C46 C51 161.5(4) . . . . ?
S1 C1 S2 Cu1 -10.0(2) . . . . ?
P1 C16 C17 C18 175.3(5) . . . . ?
P1 C16 C21 C20 -176.0(5) . . . . ?
P1 C22 C23 C24 178.6(4) . . . . ?
P1 C22 C27 C26 179.8(4) . . . . ?
P1 C28 C29 C30 179.5(4) . . . . ?
P1 C28 C33 C32 177.5(4) . . . . ?
N1 C1 S2 Cu1 169.8(4) . . . . ?
N1 C2 C3 C4 173.9(5) . . . . ?
N1 C2 C7 C6 -173.3(5) . . . . ?
N1 C9 C10 C11 171.9(5) . . . . ?
N1 C9 C14 C13 -172.9(5) . . . . ?
C1 N1 C2 C3 76.3(6) . . . . ?
C1 N1 C2 C7 -109.1(5) . . . . ?
C1 N1 C9 C10 107.7(6) . . . . ?
C1 N1 C9 C14 -78.1(7) . . . . ?
P2 C34 C35 C36 -179.2(5) . . . . ?
P2 C34 C39 C38 179.8(4) . . . . ?
P2 C40 C41 C42 177.9(4) . . . . ?
P2 C40 C45 C44 -178.2(4) . . . . ?
P2 C46 C47 C48 178.5(5) . . . . ?
P2 C46 C51 C50 -178.2(4) . . . . ?
C2 N1 C1 S1 10.6(6) . . . . ?
C2 N1 C1 S2 -169.2(4) . . . . ?
C2 N1 C9 C10 -82.8(6) . . . . ?
C2 N1 C9 C14 91.4(6) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C3 C2 C7 C6 1.3(8) . . . . ?
C3 C4 C5 C6 0.9(8) . . . . ?
C3 C4 C5 C8 -178.0(5) . . . . ?
C4 C5 C6 C7 -0.3(8) . . . . ?
C5 C6 C7 C2 -0.8(9) . . . . ?
C7 C2 C3 C4 -0.7(8) . . . . ?
C8 C5 C6 C7 178.6(5) . . . . ?
C9 N1 C1 S1 179.1(3) . . . . ?
C9 N1 C1 S2 -0.7(6) . . . . ?
C9 N1 C2 C3 -93.3(5) . . . . ?
C9 N1 C2 C7 81.2(6) . . . . ?
C9 C10 C11 C12 0.9(9) . . . . ?
C10 C9 C14 C13 1.2(9) . . . . ?
C10 C11 C12 C13 1.6(9) . . . . ?
C10 C11 C12 C15 -177.0(6) . . . . ?
C11 C12 C13 C14 -2.7(9) . . . . ?
C12 C13 C14 C9 1.4(9) . . . . ?
C14 C9 C10 C11 -2.3(8) . . . . ?
C15 C12 C13 C14 175.8(6) . . . . ?
C16 P1 C22 C23 -101.4(4) . . . . ?
C16 P1 C22 C27 79.2(5) . . . . ?
C16 P1 C28 C29 176.0(4) . . . . ?
C16 P1 C28 C33 -3.5(5) . . . . ?
C16 C17 C18 C19 1.2(9) . . . . ?
C17 C16 C21 C20 -0.1(9) . . . . ?
C17 C18 C19 C20 -1.4(9) . . . . ?
C18 C19 C20 C21 0.9(9) . . . . ?
C19 C20 C21 C16 -0.1(9) . . . . ?
C21 C16 C17 C18 -0.4(9) . . . . ?
C22 P1 C16 C17 16.8(5) . . . . ?
C22 P1 C16 C21 -167.5(4) . . . . ?
C22 P1 C28 C29 -76.8(4) . . . . ?
C22 P1 C28 C33 103.7(5) . . . . ?
C22 C23 C24 C25 2.1(9) . . . . ?
C23 C22 C27 C26 0.4(8) . . . . ?
C23 C24 C25 C26 -0.8(10) . . . . ?
C24 C25 C26 C27 -0.8(9) . . . . ?
C25 C26 C27 C22 1.0(9) . . . . ?
C27 C22 C23 C24 -1.9(8) . . . . ?
C28 P1 C16 C17 123.7(5) . . . . ?
C28 P1 C16 C21 -60.7(5) . . . . ?
C28 P1 C22 C23 150.5(4) . . . . ?
C28 P1 C22 C27 -28.9(5) . . . . ?
C28 C29 C30 C31 3.2(8) . . . . ?
C29 C28 C33 C32 -2.0(8) . . . . ?
C29 C30 C31 C32 -2.5(8) . . . . ?
C30 C31 C32 C33 -0.5(9) . . . . ?
C31 C32 C33 C28 2.7(9) . . . . ?
C33 C28 C29 C30 -1.0(7) . . . . ?
C34 P2 C40 C41 8.0(4) . . . . ?
C34 P2 C40 C45 -173.1(4) . . . . ?
C34 P2 C46 C47 110.3(5) . . . . ?
C34 P2 C46 C51 -73.0(5) . . . . ?
C34 C35 C36 C37 -1.0(9) . . . . ?
C35 C34 C39 C38 -0.9(8) . . . . ?
C35 C36 C37 C38 -0.1(10) . . . . ?
C36 C37 C38 C39 0.6(9) . . . . ?
C37 C38 C39 C34 -0.1(9) . . . . ?
C39 C34 C35 C36 1.5(8) . . . . ?
C40 P2 C34 C35 81.1(4) . . . . ?
C40 P2 C34 C39 -99.6(5) . . . . ?
C40 P2 C46 C47 -144.5(4) . . . . ?
C40 P2 C46 C51 32.3(5) . . . . ?
C40 C41 C42 C43 0.4(8) . . . . ?
C41 C40 C45 C44 0.8(7) . . . . ?
C41 C42 C43 C44 0.5(8) . . . . ?
C42 C43 C44 C45 -0.7(8) . . . . ?
C43 C44 C45 C40 0.0(7) . . . . ?
C45 C40 C41 C42 -1.0(7) . . . . ?
C46 P2 C34 C35 -172.8(4) . . . . ?
C46 P2 C34 C39 6.5(5) . . . . ?
C46 P2 C40 C41 -100.8(4) . . . . ?
C46 P2 C40 C45 78.0(4) . . . . ?
C46 C47 C48 C49 -1.2(9) . . . . ?
C47 C46 C51 C50 -1.5(8) . . . . ?
C47 C48 C49 C50 0.8(9) . . . . ?
C48 C49 C50 C51 -0.7(9) . . . . ?
C49 C50 C51 C46 1.1(8) . . . . ?
C51 C46 C47 C48 1.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.042
_oxdiff_exptl_absorpt_empirical_full_min 0.162
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4938 6516 59296 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.5062 6542 59296 nmt -1.0084 -0.0021 -0.0321 -0.0011 1.0001 -0.0007 0.0327
-0.0023 -0.9912

_twin_special_details            
;
Component 2 rotated by -178.2117° 
around [0.00 1.00 -0.00] (reciprocal) or [-0.00 1.00 -0.00] (direct)
;
####################################################################### 
# 
# 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_Compound_2c
_database_code_depnum_ccdc_archive 'CCDC 2258924'
loop_
_audit_author_name
_audit_author_address
'David Pugh'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 Cu N2 O4 S4'
_chemical_formula_sum            'C30 H28 Cu N2 O4 S4'
_chemical_formula_weight         672.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30  H28  Cu1  N2  O4  S4'
_chemical_oxdiff_usercomment     
'JCS-19 - metallic looking needles most of which are not single crystals!'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7567(2)
_cell_length_b                   19.5651(2)
_cell_length_c                   16.5460(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.4430(10)
_cell_angle_gamma                90
_cell_volume                     3115.68(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27999
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.6120
_cell_measurement_theta_min      4.4820
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.412
_exptl_absorpt_coefficient_mu    3.804
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1388
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 11 -6 0.0311
0 -11 6 0.0010
6 2 1 0.1410
0 10 7 0.0250
0 -10 -7 0.0180
0 -3 -10 0.0187
0 3 10 0.0187
-6 0 1 0.1407
6 0 -1 0.1407

_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.032
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.1480 10.6563 -5.7192 0.4469 -0.8945 0.0091
0.1480 -10.6563 5.7192 -0.4469 0.8945 -0.0091
6.0421 2.1880 0.9292 0.0004 0.0031 -1.0000
-0.3938 9.6090 7.0006 -0.7044 -0.6702 -0.2336
0.3938 -9.6090 -7.0006 0.7044 0.6702 0.2336
0.1464 -2.5384 -10.4155 0.9641 0.0772 0.2542
-0.1464 2.5384 10.4155 -0.9641 -0.0772 -0.2542
-6.3243 -0.3868 1.2422 -0.2139 -0.1242 0.9689
6.3243 0.3868 -1.2422 0.2139 0.1242 -0.9689

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51710
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.921
_diffrn_reflns_theta_min         3.526
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -23.00   1.00    7.50    --  -43.17 -38.00 150.00   47
  2  ω    -55.00 -23.00   1.00    7.50    --  -43.17 -38.00  30.00   32
  3  ω    -57.00 -17.00   1.00    7.50    --  -43.17 -57.00   0.00   40
  4  ω   -116.00 -89.00   1.00    7.50    --  -43.17 -77.00-150.00   27
  5  ω   -116.00 -12.00   1.00    7.50    --  -43.17 -77.00 120.00  104
  6  ω   -116.00 -69.00   1.00    7.50    --  -43.17 -38.00  30.00   47
  7  ω   -110.00 -83.00   1.00    7.50    --  -43.17 -57.00   0.00   27
  8  ω    -41.00 -16.00   1.00    7.50    --  -43.17 -77.00  60.00   25
  9  ω   -115.00 -89.00   1.00    7.50    --  -43.17 -38.00 150.00   26
 10  ω    -60.00 -12.00   1.00    7.50    --  -43.17 -77.00-150.00   48
 11  ω    -51.00 -17.00   1.00    7.50    --  -43.17 -57.00-120.00   34
 12  ω   -108.00 -57.00   1.00    7.50    --  -43.17 -57.00-120.00   51
 13  ω    -73.00  31.00   1.00    7.50    --  -43.17  77.00 120.00  104
 14  ω    -85.00 -12.00   1.00    7.50    --  -43.17 -77.00 -30.00   73
 15  ω     23.00  66.00   1.00    7.50    --   43.17-125.00  60.00   43
 16  ω      1.00  68.00   1.00    7.50    --   43.17 -99.00 -90.00   67
 17  ω     26.00 103.00   1.00   30.00    --  104.25 -94.00   0.00   77
 18  ω     75.00 139.00   1.00   30.00    --  104.25  69.00-121.46   64
 19  ω     34.00 123.00   1.00   30.00    --  104.25-133.00 -60.15   89
 20  ω     78.00 105.00   1.00   30.00    --  104.25  57.00  43.01   27
 21  ω     75.00 101.00   1.00   30.00    --  104.25  69.00-132.66   26
 22  ω     74.00 166.00   1.00   30.00    --  104.25  73.00-111.26   92
 23  ω    131.00 173.00   1.00   30.00    --  104.25 125.00  60.00   42
 24  ω     73.00  99.00   1.00   30.00    --  104.25  77.00-180.00   26
 25  ω    113.00 178.00   1.00   30.00    --  104.25  77.00-180.00   65
 26  ω     77.00 169.00   1.00   30.00    --  104.25  61.00 -30.00   92
 27  ω     73.00 177.00   1.00   30.00    --  104.25  77.00 150.00  104
 28  ω     76.00 102.00   1.00   30.00    --  104.25  65.00 178.46   26
 29  ω     77.00 108.00   1.00   30.00    --  104.25  61.00  90.00   31
 30  ω    148.00 174.00   1.00   30.00    --  104.25  61.00  90.00   26
 31  ω     73.00  99.00   1.00   30.00    --  104.25  77.00 120.00   26
 32  ω     73.00  99.00   1.00   30.00    --  104.25  77.00  53.93   26
 33  ω    148.00 175.00   1.00   30.00    --  104.25  65.00 -58.75   27
 34  ω     77.00 106.00   1.00   30.00    --  104.25  61.00-150.00   29
 35  ω     73.00  99.00   1.00   30.00    --  104.25  77.00 -30.00   26
 36  ω     77.00 103.00   1.00   30.00    --  104.25  61.00 120.00   26
 37  ω     77.00 171.00   1.00   30.00    --  104.25  61.00  60.00   94
 38  ω     73.00  99.00   1.00   30.00    --  104.25  77.00 -60.00   26
 39  ω     23.00  84.00   1.00   30.00    --  104.25 -94.00  90.00   61
 40  ω     74.00  99.00   1.00   30.00    --  104.25  74.00  11.37   25
 41  ω     73.00 178.00   1.00   30.00    --  104.25  77.00   0.00  105
 42  ω     73.00  99.00   1.00   30.00    --  104.25  77.00 -90.00   26
 43  ω     73.00  99.00   1.00   30.00    --  104.25  77.00  30.00   26
 44  ω     77.00 139.00   1.00   30.00    --  104.25  61.00 150.00   62
 45  ω     73.00 170.00   1.00   30.00    --  104.25  77.00  90.00   97
 46  ω     77.00 104.00   1.00   30.00    --  104.25  61.00   0.00   27
 47  ω     56.00 117.00   1.00   30.00    --  104.25-125.00-180.00   61
 48  ω    128.00 175.00   1.00   30.00    --  104.25 114.00 -49.00   47
 49  ω     76.00 172.00   1.00   30.00    --  104.25  63.00 -83.06   96
 50  ω     76.00 102.00   1.00   30.00    --  104.25  65.00 -58.75   26
 51  ω    113.00 143.00   1.00   30.00    --  104.25  65.00-141.77   30
 52  ω     76.00 105.00   1.00   30.00    --  104.25  65.00-141.77   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0163909000
_diffrn_orient_matrix_UB_12      -0.0065295000
_diffrn_orient_matrix_UB_13      -0.0907392000
_diffrn_orient_matrix_UB_21      0.0266726000
_diffrn_orient_matrix_UB_22      -0.0772457000
_diffrn_orient_matrix_UB_23      0.0117878000
_diffrn_orient_matrix_UB_31      -0.1569306000
_diffrn_orient_matrix_UB_32      -0.0138051000
_diffrn_orient_matrix_UB_33      -0.0232454000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5600
_reflns_number_total             6144
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+1.7392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0786
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.86949(3) 0.52187(2) 0.42377(2) 0.02212(8) Uani 1 1 d . . . . .
S1 S 0.76706(5) 0.57838(2) 0.52136(3) 0.02402(10) Uani 1 1 d . . . . .
S2 S 0.85745(4) 0.43769(2) 0.52208(2) 0.02174(10) Uani 1 1 d . . . . .
S3 S 0.78416(5) 0.58881(2) 0.31155(3) 0.02439(10) Uani 1 1 d . . . . .
S4 S 0.92038(4) 0.45736(2) 0.31490(2) 0.02216(10) Uani 1 1 d . . . . .
O1 O 0.43041(16) 0.69224(8) 0.77475(10) 0.0403(4) Uani 1 1 d . . . . .
O2 O 0.71600(16) 0.24194(8) 0.80170(10) 0.0433(4) Uani 1 1 d . . . . .
O3 O 0.46474(17) 0.71781(8) 0.00453(12) 0.0506(4) Uani 1 1 d . . . . .
O4 O 1.01466(17) 0.30054(8) 0.01702(10) 0.0446(4) Uani 1 1 d . . . . .
N1 N 0.70523(15) 0.48737(7) 0.63019(9) 0.0220(3) Uani 1 1 d . . . . .
N2 N 0.79683(16) 0.51625(8) 0.17606(9) 0.0261(3) Uani 1 1 d . . . . .
C1 C 0.76910(17) 0.49964(8) 0.56658(10) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.82882(18) 0.52022(9) 0.25748(10) 0.0215(3) Uani 1 1 d . . . . .
C3 C 0.63052(18) 0.54078(9) 0.66524(11) 0.0226(3) Uani 1 1 d . . . . .
C4 C 0.5012(2) 0.56181(10) 0.62678(12) 0.0275(4) Uani 1 1 d . . . . .
H4 H 0.461(3) 0.5414(12) 0.5760(15) 0.036(6) Uiso 1 1 d . . . . .
C5 C 0.4301(2) 0.61251(10) 0.66173(12) 0.0287(4) Uani 1 1 d . . . . .
H5 H 0.344(3) 0.6265(12) 0.6353(15) 0.040(6) Uiso 1 1 d . . . . .
C6 C 0.4898(2) 0.64138(9) 0.73543(12) 0.0292(4) Uani 1 1 d . . . . .
C7 C 0.6191(2) 0.61928(12) 0.77461(14) 0.0407(5) Uani 1 1 d . . . . .
H7 H 0.659(3) 0.6379(14) 0.8232(18) 0.051(8) Uiso 1 1 d . . . . .
C8 C 0.6896(2) 0.56919(11) 0.73935(13) 0.0361(5) Uani 1 1 d . . . . .
H8 H 0.780(3) 0.5540(13) 0.7634(16) 0.042(7) Uiso 1 1 d . . . . .
C9 C 0.3010(3) 0.71917(13) 0.73480(19) 0.0463(6) Uani 1 1 d . . . . .
H9A H 0.231(3) 0.6854(15) 0.7278(16) 0.049(7) Uiso 1 1 d . . . . .
H9B H 0.309(3) 0.7387(15) 0.6833(19) 0.058(8) Uiso 1 1 d . . . . .
H9C H 0.281(3) 0.7548(15) 0.7677(18) 0.056(8) Uiso 1 1 d . . . . .
C10 C 0.70845(18) 0.42142(9) 0.67017(11) 0.0226(3) Uani 1 1 d . . . . .
C11 C 0.5852(2) 0.38800(11) 0.67202(14) 0.0344(4) Uani 1 1 d . . . . .
H11 H 0.499(3) 0.4069(13) 0.6453(15) 0.043(7) Uiso 1 1 d . . . . .
C12 C 0.5832(2) 0.32686(11) 0.71475(15) 0.0389(5) Uani 1 1 d . . . . .
H12 H 0.500(3) 0.3053(15) 0.7156(17) 0.057(8) Uiso 1 1 d . . . . .
C13 C 0.7061(2) 0.30014(10) 0.75578(12) 0.0310(4) Uani 1 1 d . . . . .
C14 C 0.8307(2) 0.33346(11) 0.75227(14) 0.0350(4) Uani 1 1 d . . . . .
H14 H 0.908(3) 0.3136(14) 0.7775(17) 0.052(8) Uiso 1 1 d . . . . .
C15 C 0.8319(2) 0.39422(10) 0.71015(13) 0.0307(4) Uani 1 1 d . . . . .
H15 H 0.913(3) 0.4178(13) 0.7088(16) 0.045(7) Uiso 1 1 d . . . . .
C16 C 0.5908(3) 0.20453(13) 0.80318(18) 0.0479(6) Uani 1 1 d . . . . .
H16A H 0.551(3) 0.1892(15) 0.7451(19) 0.059(8) Uiso 1 1 d . . . . .
H16B H 0.618(3) 0.1667(16) 0.8356(18) 0.060(8) Uiso 1 1 d . . . . .
H16C H 0.522(3) 0.2314(15) 0.8261(18) 0.054(8) Uiso 1 1 d . . . . .
C17 C 0.7123(2) 0.56831(10) 0.12986(11) 0.0271(4) Uani 1 1 d . . . . .
C18 C 0.7742(2) 0.61781(10) 0.08933(12) 0.0304(4) Uani 1 1 d . . . . .
H18 H 0.870(3) 0.6182(13) 0.0933(15) 0.042(7) Uiso 1 1 d . . . . .
C19 C 0.6942(2) 0.66851(10) 0.04498(12) 0.0320(4) Uani 1 1 d . . . . .
H19 H 0.736(2) 0.7005(12) 0.0177(14) 0.034(6) Uiso 1 1 d . . . . .
C20 C 0.5522(2) 0.66920(10) 0.04354(13) 0.0350(4) Uani 1 1 d . . . . .
C21 C 0.4900(2) 0.61905(13) 0.08507(17) 0.0492(6) Uani 1 1 d . . . . .
H21 H 0.393(3) 0.6212(15) 0.0851(18) 0.063(9) Uiso 1 1 d . . . . .
C22 C 0.5702(2) 0.56822(12) 0.12764(15) 0.0425(5) Uani 1 1 d . . . . .
H22 H 0.530(3) 0.5338(15) 0.1550(18) 0.055(8) Uiso 1 1 d . . . . .
C23 C 0.5247(3) 0.77184(13) -0.0350(2) 0.0531(7) Uani 1 1 d . . . . .
H23A H 0.571(3) 0.7541(15) -0.0780(19) 0.056(8) Uiso 1 1 d . . . . .
H23B H 0.446(3) 0.8004(16) -0.0567(19) 0.063(9) Uiso 1 1 d . . . . .
H23C H 0.595(4) 0.7961(16) 0.004(2) 0.072(10) Uiso 1 1 d . . . . .
C24 C 0.8490(2) 0.46044(9) 0.13260(10) 0.0251(4) Uani 1 1 d . . . . .
C25 C 0.9817(2) 0.46432(10) 0.11295(12) 0.0298(4) Uani 1 1 d . . . . .
H25 H 1.033(3) 0.5042(12) 0.1255(14) 0.036(6) Uiso 1 1 d . . . . .
C26 C 1.0342(2) 0.41007(11) 0.07415(13) 0.0336(4) Uani 1 1 d . . . . .
H26 H 1.126(3) 0.4111(12) 0.0625(15) 0.038(6) Uiso 1 1 d . . . . .
C27 C 0.9537(2) 0.35160(10) 0.05475(11) 0.0314(4) Uani 1 1 d . . . . .
C28 C 0.8209(2) 0.34816(11) 0.07326(13) 0.0356(4) Uani 1 1 d . . . . .
H28 H 0.764(3) 0.3088(14) 0.0604(16) 0.046(7) Uiso 1 1 d . . . . .
C29 C 0.7688(2) 0.40302(11) 0.11250(12) 0.0332(4) Uani 1 1 d . . . . .
H29 H 0.679(3) 0.4019(12) 0.1267(15) 0.039(6) Uiso 1 1 d . . . . .
C30 C 0.9351(4) 0.23977(14) -0.00459(18) 0.0530(7) Uani 1 1 d . . . . .
H30A H 0.909(3) 0.2161(16) 0.044(2) 0.067(9) Uiso 1 1 d . . . . .
H30B H 0.995(4) 0.2133(17) -0.028(2) 0.076(10) Uiso 1 1 d . . . . .
H30C H 0.848(4) 0.2502(16) -0.043(2) 0.072(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.3148(5) . ?
Cu1 S2 2.3315(5) . ?
Cu1 S2 2.7826(5) 3_766 ?
Cu1 S3 2.3126(5) . ?
Cu1 S4 2.3191(5) . ?
S1 C1 1.7112(17) . ?
S2 Cu1 2.7826(5) 3_766 ?
S2 C1 1.7212(17) . ?
S3 C2 1.7086(17) . ?
S4 C2 1.7131(18) . ?
O1 C6 1.369(2) . ?
O1 C9 1.426(3) . ?
O2 C13 1.364(2) . ?
O2 C16 1.428(3) . ?
O3 C20 1.367(2) . ?
O3 C23 1.419(3) . ?
O4 C27 1.365(2) . ?
O4 C30 1.433(3) . ?
N1 C1 1.330(2) . ?
N1 C3 1.449(2) . ?
N1 C10 1.448(2) . ?
N2 C2 1.334(2) . ?
N2 C17 1.448(2) . ?
N2 C24 1.445(2) . ?
C3 C4 1.379(3) . ?
C3 C8 1.383(3) . ?
C4 H4 0.95(2) . ?
C4 C5 1.390(3) . ?
C5 H5 0.93(3) . ?
C5 C6 1.383(3) . ?
C6 C7 1.389(3) . ?
C7 H7 0.91(3) . ?
C7 C8 1.380(3) . ?
C8 H8 0.95(3) . ?
C9 H9A 0.94(3) . ?
C9 H9B 0.95(3) . ?
C9 H9C 0.92(3) . ?
C10 C11 1.373(3) . ?
C10 C15 1.382(3) . ?
C11 H11 0.96(3) . ?
C11 C12 1.391(3) . ?
C12 H12 0.92(3) . ?
C12 C13 1.380(3) . ?
C13 C14 1.389(3) . ?
C14 H14 0.89(3) . ?
C14 C15 1.379(3) . ?
C15 H15 0.92(3) . ?
C16 H16A 1.02(3) . ?
C16 H16B 0.93(3) . ?
C16 H16C 0.97(3) . ?
C17 C18 1.373(3) . ?
C17 C22 1.380(3) . ?
C18 H18 0.93(3) . ?
C18 C19 1.394(3) . ?
C19 H19 0.91(2) . ?
C19 C20 1.382(3) . ?
C20 C21 1.393(3) . ?
C21 H21 0.94(3) . ?
C21 C22 1.384(3) . ?
C22 H22 0.94(3) . ?
C23 H23A 0.97(3) . ?
C23 H23B 0.97(3) . ?
C23 H23C 0.99(3) . ?
C24 C25 1.387(3) . ?
C24 C29 1.378(3) . ?
C25 H25 0.93(2) . ?
C25 C26 1.381(3) . ?
C26 H26 0.94(3) . ?
C26 C27 1.395(3) . ?
C27 C28 1.381(3) . ?
C28 H28 0.95(3) . ?
C28 C29 1.393(3) . ?
C29 H29 0.94(3) . ?
C30 H30A 1.00(3) . ?
C30 H30B 0.91(4) . ?
C30 H30C 0.99(4) . ?

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
S1 Cu1 S2 98.030(17) . 3_766 ?
S1 Cu1 S2 76.920(16) . . ?
S1 Cu1 S4 166.85(2) . . ?
S2 Cu1 S2 97.551(15) . 3_766 ?
S3 Cu1 S1 98.620(17) . . ?
S3 Cu1 S2 107.279(17) . 3_766 ?
S3 Cu1 S2 155.16(2) . . ?
S3 Cu1 S4 77.253(16) . . ?
S4 Cu1 S2 101.489(17) . . ?
S4 Cu1 S2 95.116(16) . 3_766 ?
C1 S1 Cu1 84.24(6) . . ?
Cu1 S2 Cu1 82.451(15) . 3_766 ?
C1 S2 Cu1 83.51(6) . . ?
C1 S2 Cu1 100.50(6) . 3_766 ?
C2 S3 Cu1 83.48(6) . . ?
C2 S4 Cu1 83.19(6) . . ?
C6 O1 C9 117.38(18) . . ?
C13 O2 C16 117.08(17) . . ?
C20 O3 C23 117.62(19) . . ?
C27 O4 C30 117.56(19) . . ?
C1 N1 C3 121.23(14) . . ?
C1 N1 C10 123.00(14) . . ?
C10 N1 C3 115.75(14) . . ?
C2 N2 C17 120.72(15) . . ?
C2 N2 C24 120.21(15) . . ?
C24 N2 C17 119.06(14) . . ?
S1 C1 S2 114.69(10) . . ?
N1 C1 S1 122.35(13) . . ?
N1 C1 S2 122.95(13) . . ?
S3 C2 S4 115.34(10) . . ?
N2 C2 S3 122.48(13) . . ?
N2 C2 S4 122.17(13) . . ?
C4 C3 N1 120.85(16) . . ?
C4 C3 C8 120.37(17) . . ?
C8 C3 N1 118.76(16) . . ?
C3 C4 H4 119.4(15) . . ?
C3 C4 C5 120.14(18) . . ?
C5 C4 H4 120.5(15) . . ?
C4 C5 H5 119.6(16) . . ?
C6 C5 C4 119.47(18) . . ?
C6 C5 H5 121.0(15) . . ?
O1 C6 C5 124.49(18) . . ?
O1 C6 C7 115.30(18) . . ?
C5 C6 C7 120.21(18) . . ?
C6 C7 H7 120.9(17) . . ?
C8 C7 C6 120.05(19) . . ?
C8 C7 H7 119.0(18) . . ?
C3 C8 H8 117.8(15) . . ?
C7 C8 C3 119.76(19) . . ?
C7 C8 H8 122.4(15) . . ?
O1 C9 H9A 111.6(17) . . ?
O1 C9 H9B 111.8(19) . . ?
O1 C9 H9C 105.0(19) . . ?
H9A C9 H9B 110(2) . . ?
H9A C9 H9C 113(2) . . ?
H9B C9 H9C 106(2) . . ?
C11 C10 N1 118.75(16) . . ?
C11 C10 C15 120.24(17) . . ?
C15 C10 N1 120.90(16) . . ?
C10 C11 H11 120.8(15) . . ?
C10 C11 C12 120.41(18) . . ?
C12 C11 H11 118.7(15) . . ?
C11 C12 H12 119.2(18) . . ?
C13 C12 C11 119.47(19) . . ?
C13 C12 H12 121.3(18) . . ?
O2 C13 C12 124.52(18) . . ?
O2 C13 C14 115.65(18) . . ?
C12 C13 C14 119.83(18) . . ?
C13 C14 H14 117.2(18) . . ?
C15 C14 C13 120.38(19) . . ?
C15 C14 H14 122.4(18) . . ?
C10 C15 H15 118.7(16) . . ?
C14 C15 C10 119.65(18) . . ?
C14 C15 H15 121.7(16) . . ?
O2 C16 H16A 109.1(17) . . ?
O2 C16 H16B 105.0(19) . . ?
O2 C16 H16C 111.9(17) . . ?
H16A C16 H16B 110(2) . . ?
H16A C16 H16C 110(2) . . ?
H16B C16 H16C 111(2) . . ?
C18 C17 N2 119.72(17) . . ?
C18 C17 C22 120.55(18) . . ?
C22 C17 N2 119.73(17) . . ?
C17 C18 H18 119.4(16) . . ?
C17 C18 C19 120.38(19) . . ?
C19 C18 H18 120.1(16) . . ?
C18 C19 H19 119.6(15) . . ?
C20 C19 C18 119.28(19) . . ?
C20 C19 H19 121.1(15) . . ?
O3 C20 C19 124.15(19) . . ?
O3 C20 C21 115.76(19) . . ?
C19 C20 C21 120.07(19) . . ?
C20 C21 H21 119.0(18) . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 120.8(18) . . ?
C17 C22 C21 119.6(2) . . ?
C17 C22 H22 119.4(18) . . ?
C21 C22 H22 121.0(18) . . ?
O3 C23 H23A 110.5(18) . . ?
O3 C23 H23B 103.8(18) . . ?
O3 C23 H23C 110.5(19) . . ?
H23A C23 H23B 112(3) . . ?
H23A C23 H23C 107(3) . . ?
H23B C23 H23C 113(3) . . ?
C25 C24 N2 119.58(17) . . ?
C29 C24 N2 120.22(17) . . ?
C29 C24 C25 120.18(18) . . ?
C24 C25 H25 118.8(15) . . ?
C26 C25 C24 119.86(18) . . ?
C26 C25 H25 121.4(15) . . ?
C25 C26 H26 120.9(15) . . ?
C25 C26 C27 119.96(19) . . ?
C27 C26 H26 119.1(15) . . ?
O4 C27 C26 115.74(18) . . ?
O4 C27 C28 124.12(18) . . ?
C28 C27 C26 120.14(19) . . ?
C27 C28 H28 121.3(16) . . ?
C27 C28 C29 119.54(19) . . ?
C29 C28 H28 119.2(16) . . ?
C24 C29 C28 120.29(19) . . ?
C24 C29 H29 118.2(15) . . ?
C28 C29 H29 121.5(15) . . ?
O4 C30 H30A 112.5(18) . . ?
O4 C30 H30B 103(2) . . ?
O4 C30 H30C 111.1(19) . . ?
H30A C30 H30B 110(3) . . ?
H30A C30 H30C 108(3) . . ?
H30B C30 H30C 112(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 S2 7.31(8) . . . . ?
Cu1 S1 C1 N1 -171.61(15) . . . . ?
Cu1 S2 C1 S1 -7.27(8) . . . . ?
Cu1 S2 C1 S1 73.78(9) 3_766 . . . ?
Cu1 S2 C1 N1 -107.31(14) 3_766 . . . ?
Cu1 S2 C1 N1 171.64(15) . . . . ?
Cu1 S3 C2 S4 -7.86(8) . . . . ?
Cu1 S3 C2 N2 173.23(15) . . . . ?
Cu1 S4 C2 S3 7.84(8) . . . . ?
Cu1 S4 C2 N2 -173.25(15) . . . . ?
O1 C6 C7 C8 -178.6(2) . . . . ?
O2 C13 C14 C15 -177.5(2) . . . . ?
O3 C20 C21 C22 -178.9(2) . . . . ?
O4 C27 C28 C29 179.5(2) . . . . ?
N1 C3 C4 C5 179.19(16) . . . . ?
N1 C3 C8 C7 -178.83(19) . . . . ?
N1 C10 C11 C12 -175.5(2) . . . . ?
N1 C10 C15 C14 175.75(19) . . . . ?
N2 C17 C18 C19 -179.63(17) . . . . ?
N2 C17 C22 C21 178.4(2) . . . . ?
N2 C24 C25 C26 177.57(17) . . . . ?
N2 C24 C29 C28 -177.67(18) . . . . ?
C1 N1 C3 C4 76.4(2) . . . . ?
C1 N1 C3 C8 -105.4(2) . . . . ?
C1 N1 C10 C11 -120.0(2) . . . . ?
C1 N1 C10 C15 63.9(2) . . . . ?
C2 N2 C17 C18 101.6(2) . . . . ?
C2 N2 C17 C22 -77.7(3) . . . . ?
C2 N2 C24 C25 -83.3(2) . . . . ?
C2 N2 C24 C29 95.2(2) . . . . ?
C3 N1 C1 S1 -0.4(2) . . . . ?
C3 N1 C1 S2 -179.24(13) . . . . ?
C3 N1 C10 C11 61.7(2) . . . . ?
C3 N1 C10 C15 -114.40(19) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C3 C8 C7 -0.6(3) . . . . ?
C4 C5 C6 O1 178.98(18) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C5 C6 C7 C8 1.1(3) . . . . ?
C6 C7 C8 C3 -0.5(4) . . . . ?
C8 C3 C4 C5 1.0(3) . . . . ?
C9 O1 C6 C5 -3.0(3) . . . . ?
C9 O1 C6 C7 176.8(2) . . . . ?
C10 N1 C1 S1 -178.67(13) . . . . ?
C10 N1 C1 S2 2.5(2) . . . . ?
C10 N1 C3 C4 -105.24(19) . . . . ?
C10 N1 C3 C8 73.0(2) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C10 C15 C14 -0.3(3) . . . . ?
C11 C12 C13 O2 177.8(2) . . . . ?
C11 C12 C13 C14 -1.7(4) . . . . ?
C12 C13 C14 C15 2.0(3) . . . . ?
C13 C14 C15 C10 -1.0(3) . . . . ?
C15 C10 C11 C12 0.6(3) . . . . ?
C16 O2 C13 C12 3.7(3) . . . . ?
C16 O2 C13 C14 -176.9(2) . . . . ?
C17 N2 C2 S3 -4.9(2) . . . . ?
C17 N2 C2 S4 176.30(13) . . . . ?
C17 N2 C24 C25 95.3(2) . . . . ?
C17 N2 C24 C29 -86.2(2) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C18 C17 C22 C21 -0.9(4) . . . . ?
C18 C19 C20 O3 177.6(2) . . . . ?
C18 C19 C20 C21 -1.0(3) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C20 C21 C22 C17 1.2(4) . . . . ?
C22 C17 C18 C19 -0.3(3) . . . . ?
C23 O3 C20 C19 -1.8(3) . . . . ?
C23 O3 C20 C21 176.8(2) . . . . ?
C24 N2 C2 S3 173.75(13) . . . . ?
C24 N2 C2 S4 -5.1(2) . . . . ?
C24 N2 C17 C18 -77.1(2) . . . . ?
C24 N2 C17 C22 103.7(2) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C25 C24 C29 C28 0.8(3) . . . . ?
C25 C26 C27 O4 -179.55(19) . . . . ?
C25 C26 C27 C28 0.9(3) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
C27 C28 C29 C24 0.1(3) . . . . ?
C29 C24 C25 C26 -0.9(3) . . . . ?
C30 O4 C27 C26 -179.5(2) . . . . ?
C30 O4 C27 C28 0.1(3) . . . . ?

_olex2_date_sample_data_collection 2019-02-22
_olex2_exptl_crystal_mounting_method '0.3um nylon loop from Hampton Research'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.921
_oxdiff_exptl_absorpt_empirical_full_min 0.657
