# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1915599'
loop_
_audit_author_name
_audit_author_address
'Debamitra Chakravarty'
;Savitribai Phule Pune University 
India
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
_audit_creation_date             2018-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H34 Cu2 N12 O17 S2, 5(H2 O)'
_chemical_formula_sum            'C42 H44 Cu2 N12 O22 S2'
_chemical_formula_weight         1260.09
_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 0.0181 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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7310(8)
_cell_length_b                   18.7611(16)
_cell_length_c                   13.3099(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.441(2)
_cell_angle_gamma                90
_cell_volume                     2397.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      3.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.791
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24923
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         68.433
_diffrn_reflns_theta_min         4.110
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                8021
_reflns_number_total             8231
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.113(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         8231
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.020
_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)+(0.0583P)²+0.6305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.887(18)
 0.113(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 O17-H17A = O17-H17B
 0.87 with sigma of 0.02
 H17A-H17B
 1.38 with sigma of 0.04
 Cu2-H17A \\sim Cu2-H17B
 with sigma of 0.02
4.a Free rotating group:
 O18(H18A,H18B), O19(H19A,H19B), O20(H20A,H20B), O21(H21A,H21B), O22(H22A,H22B)
4.b Rotating group:
 O8(H8A,H8B), O16(H16A)
4.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N5(H5), N6(H6), C1(H1), C2(H2), C3(H3A), C8(H8), C9(H9),
 C10(H10), C17(H17), C18(H18), C20(H20), C21(H21), N9(H9A), N10(H10A), N11(H11),
  N12(H12), C22(H22), C23(H23), C24(H24), C29(H29), C30(H30), C31(H31),
 C38(H38), C39(H39), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -1.44906(6) 0.57039(3) 0.51274(4) 0.01894(15) Uani 1 1 d . . . . .
S1 S -2.22271(10) 0.54882(6) 0.75404(7) 0.0212(2) Uani 1 1 d . . . . .
O1 O -1.1006(3) 0.29935(16) 0.2036(2) 0.0255(6) Uani 1 1 d . . . . .
O2 O -0.7919(4) 0.3416(2) 0.6129(3) 0.0384(8) Uani 1 1 d . . . . .
O3 O -1.6194(3) 0.56301(16) 0.5716(2) 0.0207(6) Uani 1 1 d . . . . .
O4 O -1.7285(3) 0.65910(17) 0.4978(2) 0.0272(7) Uani 1 1 d . . . . .
O5 O -2.2408(3) 0.47221(19) 0.7532(3) 0.0319(7) Uani 1 1 d . . . . .
O6 O -2.3360(3) 0.58537(18) 0.6885(2) 0.0253(6) Uani 1 1 d . . . . .
O7 O -2.1988(3) 0.5786(2) 0.8563(2) 0.0335(7) Uani 1 1 d . . . . .
O8 O -1.4705(3) 0.67345(16) 0.4873(2) 0.0251(6) Uani 1 1 d . . . . .
H8A H -1.424192 0.697764 0.538728 0.038 Uiso 1 1 d GR . . . .
H8B H -1.557983 0.685934 0.486961 0.038 Uiso 1 1 d GR . . . .
N1 N -1.4079(3) 0.46675(18) 0.5282(2) 0.0163(6) Uani 1 1 d . . . . .
N2 N -1.2776(3) 0.5672(2) 0.4462(2) 0.0188(7) Uani 1 1 d . . . . .
N3 N -1.1592(4) 0.3114(2) 0.3631(3) 0.0218(7) Uani 1 1 d . . . . .
H3 H -1.219484 0.276172 0.358849 0.026 Uiso 1 1 calc R . . . .
N4 N -1.0174(4) 0.39050(19) 0.3126(2) 0.0192(7) Uani 1 1 d . . . . .
H4 H -0.965018 0.411591 0.273519 0.023 Uiso 1 1 calc R . . . .
N5 N -1.0169(4) 0.3205(2) 0.5314(3) 0.0227(7) Uani 1 1 d . . . . .
H5 H -1.032550 0.280878 0.563136 0.027 Uiso 1 1 calc R . . . .
N6 N -0.9023(3) 0.41403(19) 0.4852(3) 0.0206(7) Uani 1 1 d . . . . .
H6 H -0.836146 0.446249 0.487271 0.025 Uiso 1 1 calc R . . . .
C1 C -1.4807(4) 0.4188(2) 0.5714(3) 0.0204(8) Uani 1 1 d . . . . .
H1 H -1.561680 0.433705 0.597011 0.024 Uiso 1 1 calc R . . . .
C2 C -1.4414(5) 0.3479(2) 0.5800(3) 0.0251(9) Uani 1 1 d . . . . .
H2 H -1.494628 0.314531 0.611275 0.030 Uiso 1 1 calc R . . . .
C3 C -1.3241(4) 0.3262(2) 0.5427(3) 0.0213(8) Uani 1 1 d . . . . .
H3A H -1.295817 0.277648 0.547654 0.026 Uiso 1 1 calc R . . . .
C4 C -1.2476(4) 0.3762(2) 0.4976(3) 0.0163(7) Uani 1 1 d . . . . .
C5 C -1.2928(4) 0.4462(2) 0.4928(3) 0.0149(7) Uani 1 1 d . . . . .
C6 C -1.2180(4) 0.5025(2) 0.4476(3) 0.0158(7) Uani 1 1 d . . . . .
C7 C -1.0981(4) 0.4898(2) 0.4081(3) 0.0164(7) Uani 1 1 d . . . . .
C8 C -1.0391(4) 0.5467(2) 0.3624(3) 0.0231(9) Uani 1 1 d . . . . .
H8 H -0.956639 0.539898 0.333975 0.028 Uiso 1 1 calc R . . . .
C9 C -1.1019(5) 0.6131(2) 0.3590(4) 0.0253(9) Uani 1 1 d . . . . .
H9 H -1.063744 0.652277 0.327733 0.030 Uiso 1 1 calc R . . . .
C10 C -1.2208(4) 0.6213(2) 0.4018(3) 0.0233(9) Uani 1 1 d . . . . .
H10 H -1.263849 0.666858 0.399659 0.028 Uiso 1 1 calc R . . . .
C11 C -1.1206(4) 0.3543(2) 0.4539(3) 0.0153(7) Uani 1 1 d . . . . .
C12 C -1.0317(4) 0.4160(2) 0.4136(3) 0.0166(8) Uani 1 1 d . . . . .
C13 C -1.0927(4) 0.3311(2) 0.2850(3) 0.0198(8) Uani 1 1 d . . . . .
C14 C -0.8943(5) 0.3564(2) 0.5493(3) 0.0242(9) Uani 1 1 d . . . . .
C15 C -1.7202(4) 0.6064(2) 0.5553(3) 0.0201(8) Uani 1 1 d . . . . .
C16 C -1.8411(4) 0.5917(2) 0.6100(3) 0.0181(8) Uani 1 1 d . . . . .
C17 C -1.9481(4) 0.6418(2) 0.6035(3) 0.0232(9) Uani 1 1 d . . . . .
H17 H -1.942222 0.684659 0.566478 0.028 Uiso 1 1 calc R . . . .
C18 C -2.0620(4) 0.6298(2) 0.6500(4) 0.0264(9) Uani 1 1 d . . . . .
H18 H -2.133251 0.664652 0.647336 0.032 Uiso 1 1 calc R . . . .
C19 C -2.0713(4) 0.5658(2) 0.7010(3) 0.0193(8) Uani 1 1 d . . . . .
C20 C -1.9645(4) 0.5156(2) 0.7094(3) 0.0216(8) Uani 1 1 d . . . . .
H20 H -1.971242 0.472326 0.745433 0.026 Uiso 1 1 calc R . . . .
C21 C -1.8489(4) 0.5292(2) 0.6649(3) 0.0203(8) Uani 1 1 d . . . . .
H21 H -1.774491 0.495844 0.671773 0.024 Uiso 1 1 calc R . . . .
Cu2 Cu -0.95918(6) 0.42523(3) 0.00383(5) 0.02369(16) Uani 1 1 d D . . . .
S2 S -1.67808(10) 0.47736(6) 0.29327(8) 0.0224(2) Uani 1 1 d . . . . .
O9 O -0.6184(3) 0.72030(18) -0.2866(3) 0.0311(7) Uani 1 1 d . . . . .
O10 O -0.3142(4) 0.6588(2) 0.1119(3) 0.0390(9) Uani 1 1 d . . . . .
O11 O -1.1281(3) 0.43407(17) 0.0601(3) 0.0273(7) Uani 1 1 d . . . . .
O12 O -1.2554(3) 0.34213(17) -0.0114(2) 0.0270(7) Uani 1 1 d . . . . .
O13 O -1.8109(3) 0.4777(2) 0.2246(3) 0.0373(8) Uani 1 1 d . . . . .
O14 O -1.6722(3) 0.42078(19) 0.3697(2) 0.0275(7) Uani 1 1 d . . . . .
O15 O -1.6366(4) 0.54610(18) 0.3390(3) 0.0366(8) Uani 1 1 d . . . . .
O16 O -0.9322(3) 0.32669(17) 0.0638(3) 0.0278(7) Uani 1 1 d . . . . .
H16A H -0.990823 0.319092 0.106758 0.042 Uiso 1 1 d GR . . . .
H16B H -0.873(8) 0.302(4) 0.083(6) 0.05(2) Uiso 1 1 d . . . . .
O17 O -1.0785(3) 0.37020(17) -0.1398(2) 0.0263(6) Uani 1 1 d D . . . .
H17A H -1.125(5) 0.403(2) -0.176(3) 0.039 Uiso 1 1 d DR . . . .
H17B H -1.148(4) 0.348(3) -0.117(3) 0.039 Uiso 1 1 d DR . . . .
N7 N -0.7850(4) 0.43274(19) -0.0574(3) 0.0213(7) Uani 1 1 d . . . . .
N8 N -0.9328(3) 0.53085(19) 0.0141(2) 0.0174(7) Uani 1 1 d . . . . .
N9 N -0.5568(4) 0.61860(18) -0.1940(3) 0.0186(7) Uani 1 1 d . . . . .
H9A H -0.522158 0.595109 -0.241324 0.022 Uiso 1 1 calc R . . . .
N10 N -0.6728(4) 0.7014(2) -0.1262(3) 0.0292(9) Uani 1 1 d . . . . .
H10A H -0.722061 0.740330 -0.122264 0.035 Uiso 1 1 calc R . . . .
N11 N -0.4220(4) 0.59624(19) -0.0271(3) 0.0204(7) Uani 1 1 d . . . . .
H11 H -0.350412 0.569766 -0.036150 0.025 Uiso 1 1 calc R . . . .
N12 N -0.5462(4) 0.6750(2) 0.0422(3) 0.0311(9) Uani 1 1 d . . . . .
H12 H -0.567593 0.706717 0.085857 0.037 Uiso 1 1 calc R . . . .
C22 C -0.7194(5) 0.3804(2) -0.0971(4) 0.0266(9) Uani 1 1 d . . . . .
H22 H -0.755883 0.333384 -0.097664 0.032 Uiso 1 1 calc R . . . .
C23 C -0.5992(5) 0.3924(2) -0.1379(4) 0.0279(9) Uani 1 1 d . . . . .
H23 H -0.555190 0.354341 -0.167362 0.033 Uiso 1 1 calc R . . . .
C24 C -0.5437(4) 0.4606(2) -0.1353(3) 0.0238(9) Uani 1 1 d . . . . .
H24 H -0.459571 0.469468 -0.160663 0.029 Uiso 1 1 calc R . . . .
C25 C -0.6128(4) 0.5158(2) -0.0951(3) 0.0184(8) Uani 1 1 d . . . . .
C26 C -0.7324(4) 0.4999(2) -0.0567(3) 0.0165(8) Uani 1 1 d . . . . .
C27 C -0.8161(4) 0.5543(2) -0.0164(3) 0.0159(7) Uani 1 1 d . . . . .
C28 C -0.7781(4) 0.6255(2) -0.0116(3) 0.0177(8) Uani 1 1 d . . . . .
C29 C -0.8642(4) 0.6745(2) 0.0278(3) 0.0237(9) Uani 1 1 d . . . . .
H29 H -0.841375 0.723739 0.032133 0.028 Uiso 1 1 calc R . . . .
C30 C -0.9826(5) 0.6494(2) 0.0599(3) 0.0252(9) Uani 1 1 d . . . . .
H30 H -1.042485 0.681479 0.087165 0.030 Uiso 1 1 calc R . . . .
C31 C -1.0143(4) 0.5775(2) 0.0527(3) 0.0196(8) Uani 1 1 d . . . . .
H31 H -1.095982 0.560893 0.075634 0.023 Uiso 1 1 calc R . . . .
C32 C -0.5568(4) 0.5917(2) -0.0922(3) 0.0159(8) Uani 1 1 d . . . . .
C33 C -0.6449(4) 0.6497(2) -0.0441(3) 0.0199(8) Uani 1 1 d . . . . .
C34 C -0.6163(4) 0.6843(2) -0.2087(3) 0.0218(8) Uani 1 1 d . . . . .
C35 C -0.4158(5) 0.6449(3) 0.0492(3) 0.0254(9) Uani 1 1 d . . . . .
C36 C -1.2359(4) 0.3943(2) 0.0466(3) 0.0216(8) Uani 1 1 d . . . . .
C37 C -1.3450(4) 0.4149(2) 0.1086(3) 0.0195(8) Uani 1 1 d . . . . .
C38 C -1.4608(4) 0.3712(2) 0.1096(3) 0.0222(8) Uani 1 1 d . . . . .
H38 H -1.469121 0.327824 0.072163 0.027 Uiso 1 1 calc R . . . .
C39 C -1.5628(4) 0.3905(2) 0.1646(3) 0.0231(8) Uani 1 1 d . . . . .
H39 H -1.641460 0.360709 0.165498 0.028 Uiso 1 1 calc R . . . .
C40 C -1.5497(4) 0.4541(2) 0.2186(3) 0.0195(8) Uani 1 1 d . . . . .
C41 C -1.4366(5) 0.4994(2) 0.2170(3) 0.0237(9) Uani 1 1 d . . . . .
H41 H -1.430138 0.543566 0.252257 0.028 Uiso 1 1 calc R . . . .
C42 C -1.3338(4) 0.4782(2) 0.1626(3) 0.0218(8) Uani 1 1 d . . . . .
H42 H -1.254418 0.507648 0.162415 0.026 Uiso 1 1 calc R . . . .
O18 O -0.3810(4) 0.74674(18) 0.2636(3) 0.0328(7) Uani 1 1 d . . . . .
H18A H -0.355101 0.726284 0.211070 0.049 Uiso 1 1 d G . . . .
H18B H -0.311577 0.770603 0.296901 0.049 Uiso 1 1 d G . . . .
O19 O -0.6525(4) 0.6894(2) 0.2523(3) 0.0412(8) Uani 1 1 d . . . . .
H19A H -0.662557 0.649422 0.283450 0.062 Uiso 1 1 d G . . . .
H19B H -0.566368 0.703492 0.267107 0.062 Uiso 1 1 d G . . . .
O20 O -0.6234(4) 0.2669(2) 0.3510(3) 0.0392(8) Uani 1 1 d . . . . .
H20A H -0.542356 0.263962 0.331871 0.059 Uiso 1 1 d G . . . .
H20B H -0.632101 0.311618 0.365753 0.059 Uiso 1 1 d G . . . .
O21 O -0.9171(4) 0.75350(19) 0.2841(3) 0.0361(8) Uani 1 1 d . . . . .
H21A H -0.927710 0.786238 0.237383 0.054 Uiso 1 1 d G . . . .
H21B H -0.832254 0.738316 0.285881 0.054 Uiso 1 1 d G . . . .
O22 O -0.7388(4) 0.2311(2) 0.1421(3) 0.0428(8) Uani 1 1 d . . . . .
H22A H -0.708736 0.237098 0.206923 0.064 Uiso 1 1 d G . . . .
H22B H -0.767300 0.187348 0.131314 0.064 Uiso 1 1 d G . . . .


_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 O3 1.951(3) . ?
Cu1 O6 2.433(3) 1_655 ?
Cu1 O8 1.968(3) . ?
Cu1 N1 1.989(3) . ?
Cu1 N2 2.014(3) . ?
Cu1 O15 2.738(4) . ?
S1 O5 1.448(4) . ?
S1 O6 1.460(3) . ?
S1 O7 1.454(3) . ?
S1 C19 1.764(4) . ?
O1 C13 1.228(5) . ?
O2 C14 1.229(6) . ?
O3 C15 1.266(5) . ?
O4 C15 1.246(5) . ?
O8 H8A 0.8828 . ?
O8 H8B 0.8820 . ?
N1 C1 1.332(5) . ?
N1 C5 1.341(5) . ?
N2 C6 1.344(5) . ?
N2 C10 1.339(6) . ?
N3 H3 0.8800 . ?
N3 C11 1.449(5) . ?
N3 C13 1.362(5) . ?
N4 H4 0.8800 . ?
N4 C12 1.454(5) . ?
N4 C13 1.351(5) . ?
N5 H5 0.8800 . ?
N5 C11 1.465(5) . ?
N5 C14 1.357(6) . ?
N6 H6 0.8800 . ?
N6 C12 1.450(5) . ?
N6 C14 1.372(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.394(5) . ?
C4 C5 1.383(6) . ?
C4 C11 1.506(5) . ?
C5 C6 1.466(5) . ?
C6 C7 1.377(5) . ?
C7 C8 1.398(6) . ?
C7 C12 1.524(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.590(5) . ?
C15 C16 1.506(6) . ?
C16 C17 1.394(6) . ?
C16 C21 1.391(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(6) . ?
C19 C20 1.394(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(6) . ?
C21 H21 0.9500 . ?
Cu2 O11 1.922(3) . ?
Cu2 O16 2.014(3) . ?
Cu2 O17 2.311(3) . ?
Cu2 N7 2.002(3) . ?
Cu2 N8 2.000(4) . ?
S2 O13 1.456(3) . ?
S2 O14 1.465(3) . ?
S2 O15 1.455(4) . ?
S2 C40 1.774(4) . ?
O9 C34 1.235(5) . ?
O10 C35 1.213(6) . ?
O11 C36 1.275(5) . ?
O12 C36 1.243(6) . ?
O16 H16A 0.8833 . ?
O16 H16B 0.75(8) . ?
O17 H17A 0.86(3) . ?
O17 H17B 0.88(3) . ?
N7 C22 1.328(6) . ?
N7 C26 1.360(5) . ?
N8 C27 1.341(5) . ?
N8 C31 1.339(5) . ?
N9 H9A 0.8800 . ?
N9 C32 1.446(5) . ?
N9 C34 1.362(5) . ?
N10 H10A 0.8800 . ?
N10 C33 1.453(6) . ?
N10 C34 1.345(6) . ?
N11 H11 0.8800 . ?
N11 C32 1.451(5) . ?
N11 C35 1.360(6) . ?
N12 H12 0.8800 . ?
N12 C33 1.451(6) . ?
N12 C35 1.378(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(6) . ?
C25 C26 1.378(6) . ?
C25 C32 1.522(6) . ?
C26 C27 1.461(5) . ?
C27 C28 1.386(6) . ?
C28 C29 1.401(6) . ?
C28 C33 1.502(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.585(5) . ?
C36 C37 1.498(6) . ?
C37 C38 1.396(6) . ?
C37 C42 1.382(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(6) . ?
C40 C41 1.393(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(6) . ?
C42 H42 0.9500 . ?
O18 H18A 0.8697 . ?
O18 H18B 0.8688 . ?
O19 H19A 0.8702 . ?
O19 H19B 0.8701 . ?
O20 H20A 0.8697 . ?
O20 H20B 0.8695 . ?
O21 H21A 0.8684 . ?
O21 H21B 0.8703 . ?
O22 H22A 0.8712 . ?
O22 H22B 0.8706 . ?

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
O3 Cu1 O6 84.38(11) . 1_655 ?
O3 Cu1 O8 93.77(12) . . ?
O3 Cu1 N1 93.38(13) . . ?
O3 Cu1 N2 173.76(15) . . ?
O3 Cu1 O15 80.49(11) . . ?
O6 Cu1 O15 164.74(10) 1_655 . ?
O8 Cu1 O6 94.05(13) . 1_655 ?
O8 Cu1 N1 172.76(13) . . ?
O8 Cu1 N2 91.49(14) . . ?
O8 Cu1 O15 88.90(12) . . ?
N1 Cu1 O6 87.80(12) . 1_655 ?
N1 Cu1 N2 81.31(14) . . ?
N1 Cu1 O15 91.14(12) . . ?
N2 Cu1 O6 98.62(11) . 1_655 ?
N2 Cu1 O15 96.26(12) . . ?
O5 S1 O6 112.50(19) . . ?
O5 S1 O7 112.9(2) . . ?
O5 S1 C19 106.55(19) . . ?
O6 S1 C19 105.97(18) . . ?
O7 S1 O6 111.6(2) . . ?
O7 S1 C19 106.80(18) . . ?
C15 O3 Cu1 124.9(3) . . ?
S1 O6 Cu1 134.29(18) . 1_455 ?
Cu1 O8 H8A 110.3 . . ?
Cu1 O8 H8B 109.7 . . ?
H8A O8 H8B 103.7 . . ?
C1 N1 Cu1 126.3(3) . . ?
C1 N1 C5 119.4(3) . . ?
C5 N1 Cu1 114.2(3) . . ?
C6 N2 Cu1 114.1(3) . . ?
C10 N2 Cu1 127.1(3) . . ?
C10 N2 C6 118.9(3) . . ?
C11 N3 H3 123.4 . . ?
C13 N3 H3 123.4 . . ?
C13 N3 C11 113.3(3) . . ?
C12 N4 H4 123.4 . . ?
C13 N4 H4 123.4 . . ?
C13 N4 C12 113.1(3) . . ?
C11 N5 H5 123.4 . . ?
C14 N5 H5 123.4 . . ?
C14 N5 C11 113.1(3) . . ?
C12 N6 H6 123.7 . . ?
C14 N6 H6 123.7 . . ?
C14 N6 C12 112.5(3) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.7(4) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C2 C3 C4 119.3(4) . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C11 120.9(4) . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 C11 121.0(3) . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 C6 115.9(3) . . ?
C4 C5 C6 121.8(4) . . ?
N2 C6 C5 114.5(3) . . ?
N2 C6 C7 122.8(4) . . ?
C7 C6 C5 122.7(4) . . ?
C6 C7 C8 117.9(4) . . ?
C6 C7 C12 121.2(3) . . ?
C8 C7 C12 120.9(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.1(4) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N3 C11 N5 113.6(3) . . ?
N3 C11 C4 110.9(3) . . ?
N3 C11 C12 101.7(3) . . ?
N5 C11 C4 111.1(3) . . ?
N5 C11 C12 101.7(3) . . ?
C4 C11 C12 117.3(3) . . ?
N4 C12 C7 111.0(3) . . ?
N4 C12 C11 102.2(3) . . ?
N6 C12 N4 113.2(3) . . ?
N6 C12 C7 111.8(3) . . ?
N6 C12 C11 102.8(3) . . ?
C7 C12 C11 115.3(3) . . ?
O1 C13 N3 125.0(4) . . ?
O1 C13 N4 126.4(4) . . ?
N4 C13 N3 108.7(3) . . ?
O2 C14 N5 126.8(4) . . ?
O2 C14 N6 124.3(4) . . ?
N5 C14 N6 108.9(4) . . ?
O3 C15 C16 116.4(4) . . ?
O4 C15 O3 125.9(4) . . ?
O4 C15 C16 117.7(4) . . ?
C17 C16 C15 118.8(4) . . ?
C21 C16 C15 121.5(4) . . ?
C21 C16 C17 119.7(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 118.9(4) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 S1 118.5(3) . . ?
C18 C19 C20 121.0(4) . . ?
C20 C19 S1 120.5(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
O11 Cu2 O16 89.38(13) . . ?
O11 Cu2 O17 90.88(13) . . ?
O11 Cu2 N7 170.96(15) . . ?
O11 Cu2 N8 89.77(13) . . ?
O16 Cu2 O17 86.15(13) . . ?
N7 Cu2 O16 99.30(14) . . ?
N7 Cu2 O17 92.22(13) . . ?
N8 Cu2 O16 151.10(15) . . ?
N8 Cu2 O17 122.75(13) . . ?
N8 Cu2 N7 81.41(14) . . ?
O13 S2 O14 111.7(2) . . ?
O13 S2 C40 106.5(2) . . ?
O14 S2 C40 105.03(19) . . ?
O15 S2 O13 114.6(2) . . ?
O15 S2 O14 112.0(2) . . ?
O15 S2 C40 106.3(2) . . ?
C36 O11 Cu2 129.1(3) . . ?
S2 O15 Cu1 127.0(2) . . ?
Cu2 O16 H16A 110.4 . . ?
Cu2 O16 H16B 138(6) . . ?
H16A O16 H16B 102.8 . . ?
Cu2 O17 H17A 107(3) . . ?
Cu2 O17 H17B 103(3) . . ?
H17A O17 H17B 99(4) . . ?
C22 N7 Cu2 127.2(3) . . ?
C22 N7 C26 118.9(4) . . ?
C26 N7 Cu2 113.9(3) . . ?
C27 N8 Cu2 114.2(3) . . ?
C31 N8 Cu2 126.7(3) . . ?
C31 N8 C27 119.1(4) . . ?
C32 N9 H9A 123.7 . . ?
C34 N9 H9A 123.7 . . ?
C34 N9 C32 112.7(3) . . ?
C33 N10 H10A 123.1 . . ?
C34 N10 H10A 123.1 . . ?
C34 N10 C33 113.8(3) . . ?
C32 N11 H11 122.9 . . ?
C35 N11 H11 122.9 . . ?
C35 N11 C32 114.3(3) . . ?
C33 N12 H12 123.1 . . ?
C35 N12 H12 123.1 . . ?
C35 N12 C33 113.7(3) . . ?
N7 C22 H22 119.1 . . ?
N7 C22 C23 121.8(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.1(4) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C32 120.8(4) . . ?
C26 C25 C24 118.3(4) . . ?
C26 C25 C32 120.9(4) . . ?
N7 C26 C25 122.5(4) . . ?
N7 C26 C27 114.7(3) . . ?
C25 C26 C27 122.7(4) . . ?
N8 C27 C26 115.7(4) . . ?
N8 C27 C28 122.3(4) . . ?
C28 C27 C26 122.0(3) . . ?
C27 C28 C29 118.6(4) . . ?
C27 C28 C33 121.0(4) . . ?
C29 C28 C33 120.4(4) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.3(4) . . ?
C30 C29 H29 120.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
N8 C31 C30 121.7(4) . . ?
N8 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
N9 C32 N11 113.6(3) . . ?
N9 C32 C25 111.0(3) . . ?
N9 C32 C33 102.8(3) . . ?
N11 C32 C25 110.8(3) . . ?
N11 C32 C33 102.3(3) . . ?
C25 C32 C33 115.9(3) . . ?
N10 C33 C28 110.8(3) . . ?
N10 C33 C32 101.6(3) . . ?
N12 C33 N10 113.2(4) . . ?
N12 C33 C28 111.3(3) . . ?
N12 C33 C32 102.3(3) . . ?
C28 C33 C32 117.3(3) . . ?
O9 C34 N9 124.3(4) . . ?
O9 C34 N10 127.0(4) . . ?
N10 C34 N9 108.6(4) . . ?
O10 C35 N11 126.0(4) . . ?
O10 C35 N12 126.7(4) . . ?
N11 C35 N12 107.3(4) . . ?
O11 C36 C37 114.4(4) . . ?
O12 C36 O11 125.9(4) . . ?
O12 C36 C37 119.8(4) . . ?
C38 C37 C36 119.9(4) . . ?
C42 C37 C36 120.4(4) . . ?
C42 C37 C38 119.7(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 S2 119.3(3) . . ?
C39 C40 C41 121.4(4) . . ?
C41 C40 S2 119.3(3) . . ?
C40 C41 H41 120.9 . . ?
C42 C41 C40 118.3(4) . . ?
C42 C41 H41 120.9 . . ?
C37 C42 C41 121.0(4) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
H18A O18 H18B 109.6 . . ?
H19A O19 H19B 109.5 . . ?
H20A O20 H20B 104.6 . . ?
H21A O21 H21B 104.5 . . ?
H22A O22 H22B 109.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.887(18)
2 0.113(18)

