# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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. 
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data_mo_2023gu0007_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2292157'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Moiras Complex A'
_chemical_formula_moiety         'C38 H40 Cu2 N4 O8 S2'
_chemical_formula_sum            'C38 H40 Cu2 N4 O8 S2'
_chemical_formula_weight         871.94
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.1971(4)
_cell_length_b                   14.3001(5)
_cell_length_c                   27.0785(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3948.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.503
_cell_measurement_theta_min      2.453
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1188 before and 0.0705 after correction.
The Ratio of minimum to maximum transmission is 0.8168.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31215
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         2.071
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                8253
_reflns_number_total             9774
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.019(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         9774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.013
_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)+(0.0378P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.981(13)
 0.019(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C8(H8), C23(H23)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), N4(H4), C4(H4A), C5(H5), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29)
3.c Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC), C4A(H4AA,H4AB,H4AC), C6A(H6AA,H6AB,H6AC), C8A(H8AA,H8AB,
 H8AC), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_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 0.25470(5) 0.34441(3) 0.39415(2) 0.01857(11) Uani 1 1 d . . . . .
S1 S 0.46804(11) 0.82573(7) 0.42404(4) 0.0254(2) Uani 1 1 d . . . . .
O1 O 0.1043(3) 0.35952(19) 0.43933(10) 0.0251(7) Uani 1 1 d . . . . .
N1 N 0.3465(3) 0.6663(2) 0.43371(11) 0.0197(7) Uani 1 1 d . . . . .
C1 C 0.2540(5) 0.7364(2) 0.44131(13) 0.0185(8) Uani 1 1 d . . . . .
C1A C 0.0979(5) 0.4274(3) 0.46952(15) 0.0243(10) Uani 1 1 d . . . . .
Cu2 Cu 0.30203(5) 0.52111(3) 0.41716(2) 0.01903(12) Uani 1 1 d . . . . .
S2 S 0.06214(13) 0.07240(8) 0.32956(4) 0.0319(3) Uani 1 1 d . . . . .
O2 O 0.1769(3) 0.49394(18) 0.47170(10) 0.0280(7) Uani 1 1 d . . . . .
N2 N 0.5715(3) 0.6531(2) 0.41884(13) 0.0244(7) Uani 1 1 d . . . . .
H2 H 0.565063 0.593182 0.419735 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1218(4) 0.7220(3) 0.45217(15) 0.0234(9) Uani 1 1 d . . . . .
H2A H 0.089104 0.661670 0.455852 0.028 Uiso 1 1 calc R U . . .
C2A C -0.0162(6) 0.4264(3) 0.50451(19) 0.0425(14) Uani 1 1 d . . . . .
H2AA H -0.093141 0.448838 0.487855 0.064 Uiso 1 1 calc R U . . .
H2AB H 0.002548 0.465934 0.532259 0.064 Uiso 1 1 calc R U . . .
H2AC H -0.031147 0.363613 0.515801 0.064 Uiso 1 1 calc R U . . .
O3 O 0.1442(3) 0.40517(18) 0.34206(9) 0.0220(6) Uani 1 1 d . . . . .
N3 N 0.1987(4) 0.2023(2) 0.37296(11) 0.0198(7) Uani 1 1 d . . . . .
C3 C 0.0400(5) 0.7985(3) 0.45740(15) 0.0278(10) Uani 1 1 d . . . . .
H3 H -0.048151 0.789433 0.464753 0.033 Uiso 1 1 calc R U . . .
C3A C 0.1108(4) 0.4904(3) 0.34386(14) 0.0208(9) Uani 1 1 d . . . . .
O4 O 0.1526(3) 0.54899(18) 0.37427(10) 0.0221(6) Uani 1 1 d . . . . .
N4 N -0.0265(4) 0.2324(2) 0.36971(13) 0.0272(8) Uani 1 1 d . . . . .
H4 H -0.015293 0.281074 0.387880 0.033 Uiso 1 1 calc R U . . .
C4 C 0.0885(5) 0.8895(3) 0.45174(16) 0.0299(11) Uani 1 1 d . . . . .
H4A H 0.031716 0.940087 0.454784 0.036 Uiso 1 1 calc R U . . .
C4A C 0.0149(5) 0.5236(3) 0.30523(16) 0.0314(10) Uani 1 1 d . . . . .
H4AA H 0.057864 0.526308 0.273716 0.047 Uiso 1 1 calc R U . . .
H4AB H -0.016514 0.584727 0.313908 0.047 Uiso 1 1 calc R U . . .
H4AC H -0.057615 0.480947 0.303494 0.047 Uiso 1 1 calc R U . . .
O5 O 0.4063(3) 0.35455(19) 0.35019(10) 0.0245(7) Uani 1 1 d . . . . .
C5 C 0.2182(5) 0.9050(3) 0.44180(15) 0.0280(11) Uani 1 1 d . . . . .
H5 H 0.250387 0.965496 0.438442 0.034 Uiso 1 1 calc R U . . .
C5A C 0.4506(4) 0.4335(3) 0.33870(15) 0.0227(9) Uani 1 1 d . . . . .
O6 O 0.4180(3) 0.51001(19) 0.35796(10) 0.0262(7) Uani 1 1 d . . . . .
C6 C 0.3010(5) 0.8284(3) 0.43682(14) 0.0222(9) Uani 1 1 d . . . . .
C6A C 0.5514(5) 0.4365(3) 0.29776(17) 0.0352(12) Uani 1 1 d . . . . .
H6AA H 0.521004 0.476823 0.271827 0.053 Uiso 1 1 calc R U . . .
H6AB H 0.564442 0.374631 0.284927 0.053 Uiso 1 1 calc R U . . .
H6AC H 0.632838 0.459990 0.310544 0.053 Uiso 1 1 calc R U . . .
O7 O 0.4472(3) 0.46832(19) 0.45588(10) 0.0273(7) Uani 1 1 d . . . . .
C7 C 0.4626(4) 0.7026(3) 0.42552(14) 0.0207(9) Uani 1 1 d . . . . .
C7A C 0.4509(5) 0.3827(3) 0.46700(15) 0.0247(10) Uani 1 1 d . . . . .
O8 O 0.3766(3) 0.32018(19) 0.45016(10) 0.0257(7) Uani 1 1 d . . . . .
C8 C 0.7009(5) 0.6931(3) 0.41010(15) 0.0262(9) Uani 1 1 d . . . . .
H8 H 0.719104 0.738216 0.436456 0.031 Uiso 1 1 calc R U . . .
C8A C 0.5554(6) 0.3534(3) 0.50347(17) 0.0382(12) Uani 1 1 d . . . . .
H8AA H 0.629592 0.394449 0.500599 0.057 Uiso 1 1 calc R U . . .
H8AB H 0.582238 0.290432 0.496566 0.057 Uiso 1 1 calc R U . . .
H8AC H 0.520867 0.356871 0.536397 0.057 Uiso 1 1 calc R U . . .
C9 C 0.7094(5) 0.7439(3) 0.36102(15) 0.0288(10) Uani 1 1 d . . . . .
C10 C 0.6618(6) 0.7028(4) 0.31854(17) 0.0442(14) Uani 1 1 d . . . . .
H10 H 0.620691 0.644849 0.320136 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6752(6) 0.7481(5) 0.27322(19) 0.0582(18) Uani 1 1 d . . . . .
H11 H 0.644336 0.719721 0.244584 0.070 Uiso 1 1 calc R U . . .
C12 C 0.7337(6) 0.8341(5) 0.2707(2) 0.0620(19) Uani 1 1 d . . . . .
H12 H 0.743555 0.863767 0.240370 0.074 Uiso 1 1 calc R U . . .
C13 C 0.7774(5) 0.8763(5) 0.3128(2) 0.0588(18) Uani 1 1 d . . . . .
H13 H 0.814616 0.935604 0.311032 0.071 Uiso 1 1 calc R U . . .
C14 C 0.7670(5) 0.8318(3) 0.35822(19) 0.0406(12) Uani 1 1 d . . . . .
H14 H 0.798442 0.860636 0.386618 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8010(5) 0.6145(3) 0.41381(18) 0.0361(11) Uani 1 1 d . . . . .
H15A H 0.802840 0.591021 0.447015 0.054 Uiso 1 1 calc R U . . .
H15B H 0.886152 0.637887 0.405125 0.054 Uiso 1 1 calc R U . . .
H15C H 0.777086 0.564978 0.391622 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2860(5) 0.1319(2) 0.36048(13) 0.0200(9) Uani 1 1 d . . . . .
C17 C 0.4196(5) 0.1302(3) 0.37107(15) 0.0252(10) Uani 1 1 d . . . . .
H17 H 0.458714 0.179823 0.387662 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4931(5) 0.0543(3) 0.35673(16) 0.0300(11) Uani 1 1 d . . . . .
H18 H 0.582070 0.052658 0.364157 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4370(5) -0.0195(3) 0.33146(16) 0.0335(11) Uani 1 1 d . . . . .
H19 H 0.489066 -0.069719 0.321830 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3054(5) -0.0200(3) 0.32032(15) 0.0318(11) Uani 1 1 d . . . . .
H20 H 0.267946 -0.069433 0.303005 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2304(5) 0.0551(3) 0.33561(14) 0.0264(10) Uani 1 1 d . . . . .
C22 C 0.0792(5) 0.1798(3) 0.36015(14) 0.0219(9) Uani 1 1 d . . . . .
C23 C -0.1582(5) 0.2142(3) 0.35203(16) 0.0307(10) Uani 1 1 d . . . . .
H23 H -0.181295 0.150041 0.361240 0.037 Uiso 1 1 calc R U . . .
C24 C -0.1714(5) 0.2227(3) 0.29628(16) 0.0271(10) Uani 1 1 d . . . . .
C25 C -0.2775(5) 0.1801(4) 0.27276(18) 0.0380(12) Uani 1 1 d . . . . .
H25 H -0.338149 0.146451 0.291238 0.046 Uiso 1 1 calc R U . . .
C26 C -0.2930(6) 0.1875(4) 0.22232(19) 0.0440(13) Uani 1 1 d . . . . .
H26 H -0.364363 0.159189 0.207026 0.053 Uiso 1 1 calc R U . . .
C27 C -0.2037(6) 0.2366(3) 0.19455(18) 0.0385(12) Uani 1 1 d . . . . .
H27 H -0.213706 0.240807 0.160488 0.046 Uiso 1 1 calc R U . . .
C28 C -0.0992(5) 0.2794(3) 0.21745(18) 0.0369(12) Uani 1 1 d . . . . .
H28 H -0.039258 0.313268 0.198733 0.044 Uiso 1 1 calc R U . . .
C29 C -0.0824(5) 0.2726(3) 0.26771(16) 0.0292(10) Uani 1 1 d . . . . .
H29 H -0.010997 0.301516 0.282672 0.035 Uiso 1 1 calc R U . . .
C30 C -0.2507(6) 0.2800(4) 0.37935(19) 0.0507(14) Uani 1 1 d . . . . .
H30A H -0.240556 0.271492 0.414310 0.076 Uiso 1 1 calc R U . . .
H30B H -0.339628 0.266453 0.370121 0.076 Uiso 1 1 calc R U . . .
H30C H -0.230336 0.343540 0.370846 0.076 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 O1 1.974(3) . ?
Cu1 Cu2 2.6470(6) . ?
Cu1 O3 2.004(3) . ?
Cu1 N3 2.188(3) . ?
Cu1 O5 1.956(3) . ?
Cu1 O8 1.991(3) . ?
S1 C6 1.739(5) . ?
S1 C7 1.761(4) . ?
O1 C1A 1.271(5) . ?
N1 C1 1.392(5) . ?
N1 Cu2 2.172(3) . ?
N1 C7 1.312(5) . ?
C1 C2 1.395(6) . ?
C1 C6 1.405(5) . ?
C1A O2 1.248(5) . ?
C1A C2A 1.501(6) . ?
Cu2 O2 1.990(3) . ?
Cu2 O4 1.957(3) . ?
Cu2 O6 1.998(3) . ?
Cu2 O7 1.965(3) . ?
S2 C21 1.741(5) . ?
S2 C22 1.754(4) . ?
N2 H2 0.8600 . ?
N2 C7 1.329(5) . ?
N2 C8 1.458(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.383(6) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
O3 C3A 1.266(5) . ?
N3 C16 1.385(5) . ?
N3 C22 1.306(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(6) . ?
C3A O4 1.250(5) . ?
C3A C4A 1.509(6) . ?
N4 H4 0.8600 . ?
N4 C22 1.340(6) . ?
N4 C23 1.449(6) . ?
C4 H4A 0.9300 . ?
C4 C5 1.368(7) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
O5 C5A 1.256(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(6) . ?
C5A O6 1.256(5) . ?
C5A C6A 1.513(6) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
O7 C7A 1.261(5) . ?
C7A O8 1.258(5) . ?
C7A C8A 1.513(6) . ?
C8 H8 0.9800 . ?
C8 C9 1.517(6) . ?
C8 C15 1.521(6) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9 C10 1.380(6) . ?
C9 C14 1.389(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.364(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(7) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.393(7) . ?
C16 C21 1.408(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(6) . ?
C23 H23 0.9800 . ?
C23 C24 1.521(6) . ?
C23 C30 1.524(7) . ?
C24 C25 1.395(6) . ?
C24 C29 1.389(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(6) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
O1 Cu1 Cu2 83.76(8) . . ?
O1 Cu1 O3 87.23(12) . . ?
O1 Cu1 N3 93.51(13) . . ?
O1 Cu1 O8 91.84(12) . . ?
O3 Cu1 Cu2 81.62(8) . . ?
O3 Cu1 N3 94.09(12) . . ?
N3 Cu1 Cu2 175.00(10) . . ?
O5 Cu1 O1 169.42(12) . . ?
O5 Cu1 Cu2 85.89(8) . . ?
O5 Cu1 O3 89.07(12) . . ?
O5 Cu1 N3 96.64(13) . . ?
O5 Cu1 O8 89.04(13) . . ?
O8 Cu1 Cu2 82.71(8) . . ?
O8 Cu1 O3 164.30(11) . . ?
O8 Cu1 N3 101.61(12) . . ?
C6 S1 C7 89.2(2) . . ?
C1A O1 Cu1 121.5(3) . . ?
C1 N1 Cu2 125.3(3) . . ?
C7 N1 C1 110.6(3) . . ?
C7 N1 Cu2 122.1(3) . . ?
N1 C1 C2 125.4(4) . . ?
N1 C1 C6 115.5(4) . . ?
C2 C1 C6 119.1(4) . . ?
O1 C1A C2A 116.0(4) . . ?
O2 C1A O1 125.4(4) . . ?
O2 C1A C2A 118.6(4) . . ?
N1 Cu2 Cu1 177.76(9) . . ?
O2 Cu2 Cu1 82.61(8) . . ?
O2 Cu2 N1 99.63(12) . . ?
O2 Cu2 O6 163.58(11) . . ?
O4 Cu2 Cu1 85.00(8) . . ?
O4 Cu2 N1 95.17(12) . . ?
O4 Cu2 O2 88.91(13) . . ?
O4 Cu2 O6 90.03(13) . . ?
O4 Cu2 O7 168.99(11) . . ?
O6 Cu2 Cu1 80.98(8) . . ?
O6 Cu2 N1 96.78(12) . . ?
O7 Cu2 Cu1 84.04(8) . . ?
O7 Cu2 N1 95.74(12) . . ?
O7 Cu2 O2 90.69(13) . . ?
O7 Cu2 O6 87.24(13) . . ?
C21 S2 C22 89.0(2) . . ?
C1A O2 Cu2 121.8(3) . . ?
C7 N2 H2 117.6 . . ?
C7 N2 C8 124.7(3) . . ?
C8 N2 H2 117.6 . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2A 120.4 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C3A O3 Cu1 122.8(3) . . ?
C16 N3 Cu1 124.8(3) . . ?
C22 N3 Cu1 122.8(3) . . ?
C22 N3 C16 110.8(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
O3 C3A C4A 116.8(4) . . ?
O4 C3A O3 125.4(4) . . ?
O4 C3A C4A 117.8(4) . . ?
C3A O4 Cu2 121.3(3) . . ?
C22 N4 H4 117.2 . . ?
C22 N4 C23 125.5(4) . . ?
C23 N4 H4 117.2 . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4A 119.6 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C5A O5 Cu1 120.1(3) . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(4) . . ?
C6 C5 H5 120.7 . . ?
O5 C5A O6 125.8(4) . . ?
O5 C5A C6A 116.8(4) . . ?
O6 C5A C6A 117.4(4) . . ?
C5A O6 Cu2 124.0(3) . . ?
C1 C6 S1 109.3(3) . . ?
C5 C6 S1 129.2(3) . . ?
C5 C6 C1 121.5(4) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C7A O7 Cu2 121.5(3) . . ?
N1 C7 S1 115.3(3) . . ?
N1 C7 N2 124.5(3) . . ?
N2 C7 S1 120.2(3) . . ?
O7 C7A C8A 116.5(4) . . ?
O8 C7A O7 125.9(4) . . ?
O8 C7A C8A 117.7(4) . . ?
C7A O8 Cu1 121.9(3) . . ?
N2 C8 H8 108.2 . . ?
N2 C8 C9 112.4(4) . . ?
N2 C8 C15 107.9(4) . . ?
C9 C8 H8 108.1 . . ?
C9 C8 C15 111.9(4) . . ?
C15 C8 H8 108.2 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 C14 119.2(4) . . ?
C14 C9 C8 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(6) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 119.7(5) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 126.3(4) . . ?
N3 C16 C21 115.1(4) . . ?
C17 C16 C21 118.6(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.1(4) . . ?
C21 C20 H20 121.0 . . ?
C16 C21 S2 109.3(3) . . ?
C20 C21 S2 128.9(3) . . ?
C20 C21 C16 121.8(4) . . ?
N3 C22 S2 115.7(3) . . ?
N3 C22 N4 124.1(4) . . ?
N4 C22 S2 120.2(3) . . ?
N4 C23 H23 107.8 . . ?
N4 C23 C24 113.3(4) . . ?
N4 C23 C30 107.6(4) . . ?
C24 C23 H23 107.8 . . ?
C24 C23 C30 112.2(4) . . ?
C30 C23 H23 107.8 . . ?
C25 C24 C23 119.1(4) . . ?
C29 C24 C23 122.4(4) . . ?
C29 C24 C25 118.5(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
C23 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 O1 C1A O2 5.7(6) . . . . ?
Cu1 O1 C1A C2A -175.2(3) . . . . ?
Cu1 O3 C3A O4 8.3(6) . . . . ?
Cu1 O3 C3A C4A -173.2(3) . . . . ?
Cu1 N3 C16 C17 17.7(5) . . . . ?
Cu1 N3 C16 C21 -163.6(3) . . . . ?
Cu1 N3 C22 S2 164.13(18) . . . . ?
Cu1 N3 C22 N4 -17.0(6) . . . . ?
Cu1 O5 C5A O6 10.1(6) . . . . ?
Cu1 O5 C5A C6A -169.4(3) . . . . ?
O1 C1A O2 Cu2 15.5(6) . . . . ?
N1 C1 C2 C3 -178.1(4) . . . . ?
N1 C1 C6 S1 -1.4(4) . . . . ?
N1 C1 C6 C5 177.8(3) . . . . ?
C1 N1 C7 S1 -2.3(4) . . . . ?
C1 N1 C7 N2 177.4(4) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
Cu2 N1 C1 C2 17.6(5) . . . . ?
Cu2 N1 C1 C6 -161.7(3) . . . . ?
Cu2 N1 C7 S1 162.39(18) . . . . ?
Cu2 N1 C7 N2 -17.9(5) . . . . ?
Cu2 O7 C7A O8 10.1(7) . . . . ?
Cu2 O7 C7A C8A -170.6(3) . . . . ?
N2 C8 C9 C10 -47.1(6) . . . . ?
N2 C8 C9 C14 134.0(4) . . . . ?
C2 C1 C6 S1 179.3(3) . . . . ?
C2 C1 C6 C5 -1.5(6) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C2A C1A O2 Cu2 -163.5(3) . . . . ?
O3 C3A O4 Cu2 11.0(6) . . . . ?
N3 C16 C17 C18 179.1(4) . . . . ?
N3 C16 C21 S2 -1.5(4) . . . . ?
N3 C16 C21 C20 179.3(4) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
N4 C23 C24 C25 160.2(4) . . . . ?
N4 C23 C24 C29 -20.7(6) . . . . ?
C4 C5 C6 S1 179.6(3) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C4A C3A O4 Cu2 -167.5(3) . . . . ?
O5 C5A O6 Cu2 7.5(6) . . . . ?
C6 S1 C7 N1 1.3(3) . . . . ?
C6 S1 C7 N2 -178.4(3) . . . . ?
C6 C1 C2 C3 1.1(6) . . . . ?
C6A C5A O6 Cu2 -173.0(3) . . . . ?
O7 C7A O8 Cu1 9.4(7) . . . . ?
C7 S1 C6 C1 0.1(3) . . . . ?
C7 S1 C6 C5 -179.0(4) . . . . ?
C7 N1 C1 C2 -178.3(4) . . . . ?
C7 N1 C1 C6 2.4(5) . . . . ?
C7 N2 C8 C9 -66.3(5) . . . . ?
C7 N2 C8 C15 169.8(4) . . . . ?
C8 N2 C7 S1 0.1(5) . . . . ?
C8 N2 C7 N1 -179.5(4) . . . . ?
C8 C9 C10 C11 -177.1(5) . . . . ?
C8 C9 C14 C13 178.2(5) . . . . ?
C8A C7A O8 Cu1 -169.9(3) . . . . ?
C9 C10 C11 C12 -1.1(9) . . . . ?
C10 C9 C14 C13 -0.8(8) . . . . ?
C10 C11 C12 C13 -0.9(9) . . . . ?
C11 C12 C13 C14 2.0(9) . . . . ?
C12 C13 C14 C9 -1.1(8) . . . . ?
C14 C9 C10 C11 1.9(8) . . . . ?
C15 C8 C9 C10 74.6(6) . . . . ?
C15 C8 C9 C14 -104.4(5) . . . . ?
C16 N3 C22 S2 -2.2(4) . . . . ?
C16 N3 C22 N4 176.7(4) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C17 C16 C21 S2 177.3(3) . . . . ?
C17 C16 C21 C20 -1.9(6) . . . . ?
C17 C18 C19 C20 -0.8(7) . . . . ?
C18 C19 C20 C21 -0.7(7) . . . . ?
C19 C20 C21 S2 -177.0(3) . . . . ?
C19 C20 C21 C16 2.1(6) . . . . ?
C21 S2 C22 N3 1.2(3) . . . . ?
C21 S2 C22 N4 -177.8(4) . . . . ?
C21 C16 C17 C18 0.5(6) . . . . ?
C22 S2 C21 C16 0.2(3) . . . . ?
C22 S2 C21 C20 179.3(4) . . . . ?
C22 N3 C16 C17 -176.3(4) . . . . ?
C22 N3 C16 C21 2.4(5) . . . . ?
C22 N4 C23 C24 -65.8(6) . . . . ?
C22 N4 C23 C30 169.5(4) . . . . ?
C23 N4 C22 S2 -7.4(6) . . . . ?
C23 N4 C22 N3 173.7(4) . . . . ?
C23 C24 C25 C26 179.2(4) . . . . ?
C23 C24 C29 C28 -179.2(4) . . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
C25 C24 C29 C28 0.0(7) . . . . ?
C25 C26 C27 C28 -0.8(8) . . . . ?
C26 C27 C28 C29 0.8(7) . . . . ?
C27 C28 C29 C24 -0.4(7) . . . . ?
C29 C24 C25 C26 0.0(7) . . . . ?
C30 C23 C24 C25 -77.7(6) . . . . ?
C30 C23 C24 C29 101.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.981(13)
2 0.019(13)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane and dichloromethane'
