# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_import01_tw
_database_code_depnum_ccdc_archive 'CCDC 2014666'
loop_
_audit_author_name
_audit_author_address
'Inhar inhar imaz'
;Catalan institute of nanoscience and nantechnology
Spain
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H15 Cu N O5 S2, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C18.50 H18.50 Cu N1.50 O5.50 S2'
_chemical_formula_weight         477.51
_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 0.0050 0.0020 '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 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0160 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1570 0.1680 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.960(5)
_cell_length_b                   10.210(5)
_cell_length_c                   12.060(5)
_cell_angle_alpha                102.901(5)
_cell_angle_beta                 100.793(5)
_cell_angle_gamma                113.618(5)
_cell_volume                     1041.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2981
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.891
_diffrn_reflns_Laue_measured_fraction_max 0.752
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3976
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.752
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         33.846
_diffrn_reflns_theta_min         2.684
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.752
_diffrn_measurement_device_type  'Pilatus DECTRIS 6M'
_diffrn_measurement_method       'w/ scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3477
_reflns_number_total             3976
_reflns_special_details          
;
 _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       'xds (Kabsch et al., 2010)'
_computing_data_collection       'Mxcube (Gabadinho et al., 2010)'
_computing_data_reduction        'xds (Kabsch et al., 2010)'
_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         1.682
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3976
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.060
_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)+(0.1597P)²+0.2243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2146
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.543(5)
 0.457(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C12S-H12S
 1.08 with sigma of 0.02
4. Others
 Fixed Sof: O11S(0.5) N13S(0.5) C12S(0.5) H12S(0.5) C14S(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) C15S(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
5.a Free rotating group:
 O11S(N13S,C12S,C14S,C15S)
5.b Aromatic/amide H refined with riding coordinates:
 C2S(H2S), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C16(H16),
 C17(H17), C12S(H12S)
5.c Idealised Me refined as rotating group:
 C4S(H4SA,H4SB,H4SC), C5S(H5SA,H5SB,H5SC), C14S(H14A,H14B,H14C), C15S(H15A,
 H15B,H15C)
;
_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 0.13024(6) 0.12470(5) 0.05828(5) 0.0375(2) Uani 1 1 d . . . . .
S10 S -0.46971(14) 0.31915(14) 0.43325(12) 0.0472(3) Uani 1 1 d . . . . .
S11 S 0.31660(15) -0.46749(13) 0.40520(12) 0.0466(3) Uani 1 1 d . . . . .
O1 O 0.0190(4) 0.1851(3) 0.1608(3) 0.0445(7) Uani 1 1 d . . . . .
O1S O 0.3502(4) 0.3233(4) 0.1285(3) 0.0522(8) Uani 1 1 d . . . A 1
O2 O -0.2042(4) -0.0250(4) 0.0569(3) 0.0505(8) Uani 1 1 d . . . . .
O19 O 0.1716(4) 0.0126(4) 0.1603(3) 0.0440(7) Uani 1 1 d . . . . .
O20 O -0.0451(4) -0.2027(4) 0.0580(4) 0.0530(9) Uani 1 1 d . . . . .
N3S N 0.5062(6) 0.5664(5) 0.1504(5) 0.0621(12) Uani 1 1 d . . . A 1
C2S C 0.3700(7) 0.4428(6) 0.1173(5) 0.0563(12) Uani 1 1 d . . . A 1
H2S H 0.281078 0.450513 0.081690 0.068 Uiso 1 1 calc R . . A 1
C3 C -0.1240(5) 0.1025(5) 0.1378(4) 0.0417(9) Uani 1 1 d . . . . .
C4 C -0.2042(5) 0.1621(5) 0.2114(4) 0.0415(9) Uani 1 1 d . . . . .
C4S C 0.6465(9) 0.5597(10) 0.2066(11) 0.099(3) Uani 1 1 d . . . A 1
H4SA H 0.715289 0.654392 0.272733 0.149 Uiso 1 1 calc GR . . A 1
H4SB H 0.698946 0.545693 0.147260 0.149 Uiso 1 1 calc GR . . A 1
H4SC H 0.618759 0.474518 0.237415 0.149 Uiso 1 1 calc GR . . A 1
C5 C -0.1222(6) 0.2785(5) 0.3219(5) 0.0475(10) Uani 1 1 d . . . . .
H5 H -0.012859 0.322991 0.349170 0.057 Uiso 1 1 calc R . . . .
C5S C 0.5171(10) 0.7080(7) 0.1401(8) 0.0794(19) Uani 1 1 d . . . A 1
H5SA H 0.413553 0.696044 0.107257 0.119 Uiso 1 1 calc GR . . A 1
H5SB H 0.577884 0.738190 0.086684 0.119 Uiso 1 1 calc GR . . A 1
H5SC H 0.567474 0.786203 0.219282 0.119 Uiso 1 1 calc GR . . A 1
C6 C -0.1980(6) 0.3294(5) 0.3916(5) 0.0466(10) Uani 1 1 d . . . . .
H6 H -0.141436 0.405565 0.467756 0.056 Uiso 1 1 calc R . . . .
C7 C -0.3584(6) 0.2684(5) 0.3495(5) 0.0430(9) Uani 1 1 d . . . . .
C8 C -0.4418(6) 0.1547(6) 0.2382(5) 0.0459(10) Uani 1 1 d . . . . .
H8 H -0.550613 0.114465 0.209201 0.055 Uiso 1 1 calc R . . . .
C9 C -0.3660(6) 0.1011(6) 0.1707(5) 0.0468(10) Uani 1 1 d . . . . .
H9 H -0.423286 0.022285 0.095896 0.056 Uiso 1 1 calc R . . . .
C12 C 0.2550(6) -0.3583(5) 0.3329(5) 0.0442(10) Uani 1 1 d . . . . .
C13 C 0.3219(6) -0.2009(5) 0.3759(5) 0.0497(11) Uani 1 1 d . . . . .
H13 H 0.405135 -0.144868 0.448304 0.060 Uiso 1 1 calc R . . . .
C14 C 0.2653(6) -0.1266(5) 0.3114(5) 0.0491(11) Uani 1 1 d . . . . .
H14 H 0.312321 -0.019051 0.339153 0.059 Uiso 1 1 calc R . . . .
C15 C 0.1420(6) -0.2069(5) 0.2080(4) 0.0425(9) Uani 1 1 d . . . . .
C16 C 0.0738(6) -0.3656(5) 0.1661(5) 0.0466(10) Uani 1 1 d . . . . .
H16 H -0.011610 -0.422023 0.095115 0.056 Uiso 1 1 calc R . . . .
C17 C 0.1319(6) -0.4397(5) 0.2291(5) 0.0469(10) Uani 1 1 d . . . . .
H17 H 0.086599 -0.547126 0.200537 0.056 Uiso 1 1 calc R . . . .
C18 C 0.0837(6) -0.1266(5) 0.1360(4) 0.0427(10) Uani 1 1 d . . . . .
O11S O 0.7388(13) 0.8803(17) 0.4314(15) 0.167(8) Uani 0.5 1 d . . P B -1
N13S N 1.0002(13) 0.9995(12) 0.5006(9) 0.152(7) Uani 0.5 1 d G . P B -1
C12S C 0.8544(13) 0.9618(13) 0.4129(10) 0.112(7) Uani 0.5 1 d DG . P B -1
H12S H 0.850926 0.998296 0.347026 0.135 Uiso 0.5 1 calc DR . P B -1
C14S C 1.0286(16) 1.0235(19) 0.6102(10) 0.086(4) Uani 0.5 1 d G . P B -1
H14A H 1.081830 1.132956 0.652719 0.129 Uiso 0.5 1 calc GR . P B -1
H14B H 1.094415 0.978721 0.635685 0.129 Uiso 0.5 1 calc GR . P B -1
H14C H 0.931934 0.977726 0.628611 0.129 Uiso 0.5 1 calc GR . P B -1
C15S C 1.1306(13) 1.1315(18) 0.4607(11) 0.090(5) Uani 0.5 1 d G . P B -1
H15A H 1.088376 1.117242 0.376195 0.135 Uiso 0.5 1 calc GR . P B -1
H15B H 1.225361 1.121070 0.472756 0.135 Uiso 0.5 1 calc GR . P B -1
H15C H 1.153528 1.232826 0.509982 0.135 Uiso 0.5 1 calc GR . P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.6332(13) 2 ?
Cu1 O1 1.964(3) . ?
Cu1 O1S 2.146(4) . ?
Cu1 O2 1.965(3) 2 ?
Cu1 O19 1.951(3) . ?
Cu1 O20 1.979(3) 2 ?
S10 S11 2.033(2) 2_556 ?
S10 C7 1.779(5) . ?
S11 C12 1.778(4) . ?
O1 C3 1.265(6) . ?
O1S C2S 1.199(6) . ?
O2 C3 1.262(6) . ?
O19 C18 1.263(6) . ?
O20 C18 1.248(6) . ?
N3S C2S 1.339(8) . ?
N3S C4S 1.470(10) . ?
N3S C5S 1.442(8) . ?
C2S H2S 0.9500 . ?
C3 C4 1.488(6) . ?
C4 C5 1.401(7) . ?
C4 C9 1.410(7) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.379(7) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.398(7) . ?
C7 C8 1.398(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(7) . ?
C9 H9 0.9500 . ?
C12 C13 1.391(7) . ?
C12 C17 1.381(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(8) . ?
C15 C16 1.402(6) . ?
C15 C18 1.507(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(7) . ?
C17 H17 0.9500 . ?
O11S C12S 1.2162 . ?
N13S C12S 1.4737 . ?
N13S C14S 1.2441 . ?
N13S C15S 1.6897 . ?
C12S H12S 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 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
O1 Cu1 Cu1 86.86(10) . 2 ?
O1 Cu1 O1S 100.64(14) . . ?
O1 Cu1 O2 168.52(14) . 2 ?
O1 Cu1 O20 87.95(16) . 2 ?
O1S Cu1 Cu1 171.46(11) . 2 ?
O2 Cu1 Cu1 81.81(11) 2 2 ?
O2 Cu1 O1S 90.79(15) 2 . ?
O2 Cu1 O20 92.47(17) 2 2 ?
O19 Cu1 Cu1 85.61(11) . 2 ?
O19 Cu1 O1 89.16(14) . . ?
O19 Cu1 O1S 98.48(14) . . ?
O19 Cu1 O2 88.10(15) . 2 ?
O19 Cu1 O20 168.17(14) . 2 ?
O20 Cu1 Cu1 82.78(11) 2 2 ?
O20 Cu1 O1S 93.33(15) 2 . ?
C7 S10 S11 105.50(18) . 2_556 ?
C12 S11 S10 105.59(19) . 2_556 ?
C3 O1 Cu1 119.8(3) . . ?
C2S O1S Cu1 123.4(4) . . ?
C3 O2 Cu1 125.8(3) . 2 ?
C18 O19 Cu1 121.3(3) . . ?
C18 O20 Cu1 123.8(3) . 2 ?
C2S N3S C4S 118.9(5) . . ?
C2S N3S C5S 121.6(6) . . ?
C5S N3S C4S 119.4(6) . . ?
O1S C2S N3S 125.8(6) . . ?
O1S C2S H2S 117.1 . . ?
N3S C2S H2S 117.1 . . ?
O1 C3 C4 117.0(4) . . ?
O2 C3 O1 125.5(4) . . ?
O2 C3 C4 117.4(4) . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 C9 118.7(4) . . ?
C9 C4 C3 120.1(4) . . ?
N3S C4S H4SA 109.5 . . ?
N3S C4S H4SB 109.5 . . ?
N3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.6 . . ?
N3S C5S H5SA 109.5 . . ?
N3S C5S H5SB 109.5 . . ?
N3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(5) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 S10 123.9(4) . . ?
C8 C7 S10 115.8(3) . . ?
C8 C7 C6 120.2(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.7(5) . . ?
C8 C9 H9 119.7 . . ?
C13 C12 S11 123.9(4) . . ?
C17 C12 S11 115.8(3) . . ?
C17 C12 C13 120.3(4) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.1(5) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 C18 121.0(4) . . ?
C16 C15 C18 119.3(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 120.5(4) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O19 C18 C15 116.3(4) . . ?
O20 C18 O19 125.9(4) . . ?
O20 C18 C15 117.8(4) . . ?
C12S N13S C15S 101.8 . . ?
C14S N13S C12S 128.1 . . ?
C14S N13S C15S 114.9 . . ?
O11S C12S N13S 114.7 . . ?
O11S C12S H12S 122.7 . . ?
N13S C12S H12S 122.7 . . ?
N13S C14S H14A 109.5 . . ?
N13S C14S H14B 109.5 . . ?
N13S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
N13S C15S H15A 109.5 . . ?
N13S C15S H15B 109.5 . . ?
N13S C15S H15C 109.5 . . ?
H15A C15S H15B 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 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 C3 O2 5.1(6) . . . . ?
Cu1 O1 C3 C4 -174.1(3) . . . . ?
Cu1 O1S C2S N3S -174.1(4) . . . . ?
Cu1 O2 C3 O1 -2.7(7) 2 . . . ?
Cu1 O2 C3 C4 176.5(3) 2 . . . ?
Cu1 O19 C18 O20 -10.1(7) . . . . ?
Cu1 O19 C18 C15 169.4(3) . . . . ?
Cu1 O20 C18 O19 7.2(7) 2 . . . ?
Cu1 O20 C18 C15 -172.4(3) 2 . . . ?
S10 S11 C12 C13 9.1(5) 2_556 . . . ?
S10 S11 C12 C17 -170.1(3) 2_556 . . . ?
S10 C7 C8 C9 -175.7(4) . . . . ?
S11 S10 C7 C6 -2.7(4) 2_556 . . . ?
S11 S10 C7 C8 173.9(3) 2_556 . . . ?
S11 C12 C13 C14 179.4(4) . . . . ?
S11 C12 C17 C16 179.5(4) . . . . ?
O1 C3 C4 C5 -18.7(6) . . . . ?
O1 C3 C4 C9 161.5(4) . . . . ?
O2 C3 C4 C5 162.1(4) . . . . ?
O2 C3 C4 C9 -17.8(6) . . . . ?
C3 C4 C5 C6 -177.7(4) . . . . ?
C3 C4 C9 C8 179.7(4) . . . . ?
C4 C5 C6 C7 -2.5(7) . . . . ?
C4S N3S C2S O1S -0.5(10) . . . . ?
C5 C4 C9 C8 -0.1(7) . . . . ?
C5 C6 C7 S10 177.4(4) . . . . ?
C5 C6 C7 C8 1.0(7) . . . . ?
C5S N3S C2S O1S -175.9(6) . . . . ?
C6 C7 C8 C9 1.0(7) . . . . ?
C7 C8 C9 C4 -1.4(7) . . . . ?
C9 C4 C5 C6 2.1(7) . . . . ?
C12 C13 C14 C15 1.7(8) . . . . ?
C13 C12 C17 C16 0.2(7) . . . . ?
C13 C14 C15 C16 -0.9(8) . . . . ?
C13 C14 C15 C18 -178.0(5) . . . . ?
C14 C15 C16 C17 -0.3(7) . . . . ?
C14 C15 C18 O19 14.5(7) . . . . ?
C14 C15 C18 O20 -165.9(5) . . . . ?
C15 C16 C17 C12 0.6(8) . . . . ?
C16 C15 C18 O19 -162.6(4) . . . . ?
C16 C15 C18 O20 16.9(7) . . . . ?
C17 C12 C13 C14 -1.4(8) . . . . ?
C18 C15 C16 C17 176.9(4) . . . . ?
C14S N13S C12S O11S -36.5 . . . . ?
C15S N13S C12S O11S -171.7 . . . . ?


_vrf_PLAT029_import01_tw         
;
PROBLEM: PLAT029_ALERT_3_A  _diffrn_measured_fraction_theta_full value Low   

RESPONSE: The crystal was measured using a single 
axis diffractometer. 
;

_vrf_PLAT911_import01_tw         
;
PROBLEM: PLAT911_ALERT_3_B  _diffrn_measured_fraction_theta_full value Low   

RESPONSE: The crystal was measured using a single 
axis diffractometer.
;

_vrf_PLAT242_import01_tw         
;
PROBLEM: PLAT242_ALERT_2_C  Low ?MainMol? Ueq as Compared to Neighbors of    

RESPONSE: Solvent molecules show some disorder.  
;


_vrf_PLAT341_import01_tw         
;
PROBLEM: PLAT341_ALERT_3_C  Low Bond Precision on C-C Bonds     

RESPONSE: Solvent molecules showed some disorder.  
;

_vrf_PLAT260_import01_tw         
;
PROBLEM: PLAT260_ALERT_2_C  Large Average Ueq of Residue Including O2     

RESPONSE: Solvent molecules showed some disorder.  
;

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.543(5)
2 0.457(5)

####################################################################### 
# 
# 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_import02
_database_code_depnum_ccdc_archive 'CCDC 2014669'
loop_
_audit_author_name
_audit_author_address
'Inhar inhar imaz'
;Catalan institute of nanoscience and nantechnology
Spain
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.33(C114 H78 Cu6 N6 O24 S12), 0.33(C3 H7 N O)'
_chemical_formula_sum            'C39 H28.33 Cu2 N2.33 O8.33 S4'
_chemical_formula_weight         918.29
_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 0.0052 0.0023 '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 0.2557 1.6823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0094 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0162 0.0086 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1566 0.1676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.390(6)
_cell_length_b                   21.680(6)
_cell_length_c                   21.910(6)
_cell_angle_alpha                115.86(5)
_cell_angle_beta                 103.91(5)
_cell_angle_gamma                93.65(5)
_cell_volume                     4230(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    1241
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_unetI/netI     0.1583
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.753
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38580
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_theta_full        29.726
_diffrn_reflns_theta_max         33.813
_diffrn_reflns_theta_min         1.237
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.753
_diffrn_measurement_device_type  'Pilatus DECTRIS 6M'
_diffrn_measurement_method       'w/ scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82643
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7028
_reflns_number_total             16297
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'xds (Kabsch et al., 2010)'
_computing_data_collection       'Mxcube (Gabadinho et al. 2010)'
_computing_data_reduction        'xds (Kabsch et al., 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         16297
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.0974
_refine_ls_restrained_S_all      0.941
_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)+(0.1638P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2670
_refine_ls_wR_factor_ref         0.3117
_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. Restrained distances
 C84-C83
 1.395 with sigma of 0.02
 C37-C36
 1.395 with sigma of 0.02
 O1S-C2S
 1.215 with sigma of 0.02
 C36-C37
 1.395 with sigma of 0.02
3. Rigid bond restraints
 C82, C83, C84
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C73, C74, C75
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N81, C82, C83, C84, C85, C86
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: O1S(0.5) N3S(0.5) C2S(0.5) H2S(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5)
 H5SC(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5)
6.a Me refined with riding coordinates:
 C6S(H6SA,H6SB,H6SC)
6.b Aromatic/amide H refined with riding coordinates:
 C2S(H2S), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C16(H16),
 C17(H17), C25(H25), C26(H26), C28(H28), C29(H29), C33(H33), C34(H34), C36(H36),
  C37(H37), C45(H45), C46(H46), C48(H48), C49(H49), C53(H53), C54(H54),
 C56(H56), C57(H57), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C72(H72),
  C73(H73), C74(H74), C75(H75), C76(H76), C82(H82), C83(H83), C84(H84),
 C85(H85), C86(H86)
6.c Idealised Me refined as rotating group:
 C5S(H5SA,H5SB,H5SC)
;
_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 0.00546(10) 0.31494(5) 1.16229(5) 0.0595(3) Uani 1 1 d . . . . .
Cu2 Cu 0.12480(9) 0.01420(5) 0.49883(6) 0.0601(3) Uani 1 1 d . . . . .
Cu3 Cu -0.77143(10) -0.35551(5) -0.16073(6) 0.0599(3) Uani 1 1 d . . . . .
S10 S 0.1019(2) 0.42783(11) 0.81157(12) 0.0700(6) Uani 1 1 d . . . . .
S11 S -0.0740(2) 0.44649(12) 0.83405(12) 0.0690(6) Uani 1 1 d . . . . .
S30 S -0.2798(3) 0.08970(14) 0.15249(14) 0.0982(10) Uani 1 1 d . . . . .
S31 S -0.4810(3) 0.08551(14) 0.12958(15) 0.0980(9) Uani 1 1 d . . . . .
S50 S -0.8329(3) -0.20125(13) -0.47253(14) 0.0854(8) Uani 1 1 d . . . . .
S51 S 0.3024(3) 0.74640(13) 1.48208(14) 0.0832(8) Uani 1 1 d . . . . .
O1 O 0.1136(6) 0.1086(3) 0.5667(3) 0.0724(17) Uani 1 1 d . . . . .
O1S O 0.3731(17) 0.4003(9) 0.6550(10) 0.121(5) Uiso 0.5 1 d D . P . .
O2 O 0.0972(6) -0.0853(3) 0.4316(3) 0.0722(16) Uani 1 1 d . . . . .
O19 O -0.0077(6) 0.3355(3) 1.0819(3) 0.0646(15) Uani 1 1 d . . . . .
O20 O -0.8160(5) -0.3894(3) -0.0964(3) 0.0642(14) Uani 1 1 d . . . . .
O21 O 0.1825(5) -0.0054(3) 0.5790(3) 0.0722(16) Uani 1 1 d . . . . .
O22 O 0.0259(6) 0.0292(3) 0.4192(3) 0.0817(18) Uani 1 1 d . . . . .
O39 O -0.6977(5) -0.2622(3) -0.0785(3) 0.0660(15) Uani 1 1 d . . . . .
O40 O -0.8931(6) -0.2218(3) -0.0950(3) 0.0674(15) Uani 1 1 d . . . . .
O41 O -0.7631(6) -0.3122(3) -0.2240(3) 0.0686(15) Uani 1 1 d . . . . .
O42 O -0.9820(5) -0.3005(3) -0.2429(3) 0.0697(16) Uani 1 1 d . . . . .
O59 O -0.1161(6) 0.4384(3) 1.2455(3) 0.0700(16) Uani 1 1 d . . . . .
O60 O 0.0838(5) 0.4132(3) 1.2308(3) 0.0657(15) Uani 1 1 d . . . . .
N3S N 0.3761(17) 0.2830(9) 0.5845(10) 0.091(5) Uiso 0.5 1 d . . P . .
N61 N 0.1958(7) 0.2802(4) 1.1603(4) 0.0671(19) Uani 1 1 d . . . . .
N71 N 0.3191(7) 0.0449(4) 0.4892(5) 0.078(2) Uani 1 1 d . U . . .
N81 N -0.5828(8) -0.3946(4) -0.1569(5) 0.074(2) Uani 1 1 d . U . . .
C2S C 0.333(2) 0.3464(12) 0.5960(12) 0.110(7) Uiso 0.5 1 d D . P . .
H2S H 0.270214 0.348251 0.557511 0.132 Uiso 0.5 1 calc R . P . .
C3 C 0.0178(8) 0.1262(4) 0.5887(5) 0.067(2) Uani 1 1 d . . . . .
C4 C 0.0300(7) 0.2001(4) 0.6432(5) 0.058(2) Uani 1 1 d . . . . .
C5 C 0.1517(9) 0.2459(5) 0.6651(5) 0.080(3) Uani 1 1 d . . . . .
H5 H 0.222028 0.230366 0.644852 0.096 Uiso 1 1 calc R . . . .
C5S C 0.317(2) 0.2261(10) 0.5185(11) 0.088(6) Uiso 0.5 1 d . . P . .
H5SA H 0.371240 0.189524 0.512115 0.132 Uiso 0.5 1 calc GR . P . .
H5SB H 0.313458 0.240366 0.481498 0.132 Uiso 0.5 1 calc GR . P . .
H5SC H 0.225583 0.208137 0.515218 0.132 Uiso 0.5 1 calc GR . P . .
C6 C 0.1687(9) 0.3141(4) 0.7166(5) 0.080(3) Uani 1 1 d . . . . .
H6 H 0.252399 0.344659 0.731547 0.097 Uiso 1 1 calc R . . . .
C6S C 0.483(2) 0.2774(13) 0.6470(13) 0.112(8) Uiso 0.5 1 d . . P . .
H6SA H 0.512750 0.323262 0.689212 0.167 Uiso 0.5 1 calc R . P . .
H6SB H 0.441505 0.243720 0.658571 0.167 Uiso 0.5 1 calc R . P . .
H6SC H 0.561787 0.261745 0.631536 0.167 Uiso 0.5 1 calc R . P . .
C7 C 0.0688(8) 0.3401(4) 0.7476(5) 0.062(2) Uani 1 1 d . . . . .
C8 C -0.0578(8) 0.2912(5) 0.7224(5) 0.069(2) Uani 1 1 d . . . . .
H8 H -0.130419 0.305564 0.741155 0.083 Uiso 1 1 calc R . . . .
C9 C -0.0704(8) 0.2238(5) 0.6709(5) 0.068(2) Uani 1 1 d . . . . .
H9 H -0.153832 0.192367 0.653977 0.081 Uiso 1 1 calc R . . . .
C12 C -0.0755(8) 0.4201(4) 0.9005(4) 0.0538(19) Uani 1 1 d . . . . .
C13 C 0.0082(8) 0.3802(5) 0.9176(4) 0.064(2) Uani 1 1 d . . . . .
H13 H 0.071915 0.364132 0.892372 0.077 Uiso 1 1 calc R . . . .
C14 C 0.0032(8) 0.3627(4) 0.9697(4) 0.060(2) Uani 1 1 d . . . . .
H14 H 0.061323 0.333660 0.979048 0.072 Uiso 1 1 calc R . . . .
C15 C -0.0868(8) 0.3869(4) 1.0099(5) 0.062(2) Uani 1 1 d . . . . .
C16 C -0.1741(8) 0.4280(5) 0.9916(5) 0.066(2) Uani 1 1 d . . . . .
H16 H -0.238760 0.443466 1.016397 0.079 Uiso 1 1 calc R . . . .
C17 C -0.1685(8) 0.4461(5) 0.9395(4) 0.065(2) Uani 1 1 d . . . . .
H17 H -0.225440 0.475292 0.929660 0.078 Uiso 1 1 calc R . . . .
C18 C -0.0954(8) 0.3698(4) 1.0670(5) 0.062(2) Uani 1 1 d . . . . .
C23 C -0.0965(9) 0.0262(4) 0.3986(5) 0.068(2) Uani 1 1 d . . . . .
C24 C -0.1476(9) 0.0386(4) 0.3365(5) 0.063(2) Uani 1 1 d . . . . .
C25 C -0.0564(10) 0.0654(5) 0.3116(6) 0.088(3) Uani 1 1 d . . . . .
H25 H 0.038031 0.073382 0.333476 0.105 Uiso 1 1 calc R . . . .
C26 C -0.1019(13) 0.0797(6) 0.2573(6) 0.097(3) Uani 1 1 d . . . . .
H26 H -0.039176 0.096774 0.240424 0.117 Uiso 1 1 calc R . . . .
C27 C -0.2424(11) 0.0695(5) 0.2249(5) 0.080(3) Uani 1 1 d . . . . .
C28 C -0.3314(11) 0.0449(5) 0.2489(5) 0.084(3) Uani 1 1 d . . . . .
H28 H -0.426030 0.038304 0.228277 0.100 Uiso 1 1 calc R . . . .
C29 C -0.2813(9) 0.0297(4) 0.3045(5) 0.069(2) Uani 1 1 d . . . . .
H29 H -0.344115 0.011967 0.320833 0.083 Uiso 1 1 calc R . . . .
C32 C -0.5560(12) -0.0051(5) 0.0727(5) 0.078(3) Uani 1 1 d . . . . .
C33 C -0.4916(11) -0.0579(5) 0.0592(5) 0.082(3) Uani 1 1 d . . . . .
H33 H -0.396867 -0.048509 0.081042 0.098 Uiso 1 1 calc R . . . .
C34 C -0.5560(9) -0.1253(4) 0.0151(5) 0.066(2) Uani 1 1 d . . . . .
H34 H -0.505967 -0.161915 0.005229 0.079 Uiso 1 1 calc R . . . .
C35 C -0.6945(9) -0.1404(5) -0.0153(5) 0.070(2) Uani 1 1 d . . . . .
C36 C -0.7640(10) -0.0869(4) -0.0027(5) 0.074(2) Uani 1 1 d D . . . .
H36 H -0.859159 -0.096184 -0.023211 0.089 Uiso 1 1 calc R . . . .
C37 C -0.6920(11) -0.0175(5) 0.0415(5) 0.087(3) Uani 1 1 d D . . . .
H37 H -0.738187 0.020448 0.049479 0.104 Uiso 1 1 calc R . . . .
C38 C -0.7678(10) -0.2140(4) -0.0679(4) 0.061(2) Uani 1 1 d . . . . .
C43 C -0.8683(9) -0.2969(5) -0.2544(5) 0.065(2) Uani 1 1 d . . . . .
C44 C -0.8569(9) -0.2745(5) -0.3083(5) 0.064(2) Uani 1 1 d . . . . .
C45 C -0.7292(9) -0.2512(5) -0.3107(5) 0.077(3) Uani 1 1 d . . . . .
H45 H -0.648455 -0.249868 -0.278220 0.093 Uiso 1 1 calc R . . . .
C46 C -0.7246(11) -0.2303(5) -0.3621(5) 0.079(3) Uani 1 1 d . . . . .
H46 H -0.639107 -0.214963 -0.364510 0.095 Uiso 1 1 calc R . . . .
C47 C -0.8384(9) -0.2311(4) -0.4087(5) 0.062(2) Uani 1 1 d . . . . .
C48 C -0.9609(10) -0.2530(5) -0.4059(6) 0.083(3) Uani 1 1 d . . . . .
H48 H -1.040457 -0.254813 -0.439474 0.099 Uiso 1 1 calc R . . . .
C49 C -0.9718(10) -0.2728(6) -0.3546(5) 0.084(3) Uani 1 1 d . . . . .
H49 H -1.058407 -0.285141 -0.351344 0.100 Uiso 1 1 calc R . . . .
C52 C 0.2114(9) 0.6602(4) 1.4211(5) 0.066(2) Uani 1 1 d . . . . .
C53 C 0.2829(11) 0.6126(5) 1.3875(5) 0.082(3) Uani 1 1 d . . . . .
H53 H 0.377913 0.625990 1.399150 0.099 Uiso 1 1 calc R . . . .
C54 C 0.2194(9) 0.5448(5) 1.3366(5) 0.074(3) Uani 1 1 d . . . . .
H54 H 0.271494 0.512539 1.314048 0.089 Uiso 1 1 calc R . . . .
C55 C 0.0817(8) 0.5241(5) 1.3187(4) 0.061(2) Uani 1 1 d . . . . .
C56 C 0.0063(9) 0.5734(4) 1.3535(5) 0.067(2) Uani 1 1 d . . . . .
H56 H -0.088928 0.560545 1.341540 0.080 Uiso 1 1 calc R . . . .
C57 C 0.0723(10) 0.6400(5) 1.4047(5) 0.074(3) Uani 1 1 d . . . . .
H57 H 0.022276 0.672534 1.429019 0.089 Uiso 1 1 calc R . . . .
C58 C 0.0101(9) 0.4517(4) 1.2599(4) 0.061(2) Uani 1 1 d . . . . .
C62 C 0.3024(11) 0.3149(6) 1.2119(6) 0.090(3) Uani 1 1 d . . . . .
H62 H 0.294684 0.353658 1.252809 0.108 Uiso 1 1 calc R . . . .
C63 C 0.4376(10) 0.2978(6) 1.2111(7) 0.097(3) Uani 1 1 d . . . . .
H63 H 0.516439 0.321677 1.250565 0.116 Uiso 1 1 calc R . . . .
C64 C 0.4381(12) 0.2442(6) 1.1479(8) 0.111(4) Uani 1 1 d . . . . .
H64 H 0.522539 0.233710 1.141132 0.133 Uiso 1 1 calc R . . . .
C65 C 0.3237(12) 0.2053(6) 1.0945(7) 0.106(4) Uani 1 1 d . . . . .
H65 H 0.325872 0.164680 1.053615 0.127 Uiso 1 1 calc R . . . .
C66 C 0.2042(10) 0.2269(6) 1.1020(6) 0.086(3) Uani 1 1 d . . . . .
H66 H 0.123983 0.202511 1.063504 0.103 Uiso 1 1 calc R . . . .
C72 C 0.4287(11) 0.0754(5) 0.5437(8) 0.101(3) Uani 1 1 d . U . . .
H72 H 0.423176 0.082672 0.588874 0.121 Uiso 1 1 calc R . . . .
C73 C 0.5508(11) 0.0974(6) 0.5388(10) 0.150(5) Uani 1 1 d . U . . .
H73 H 0.625056 0.123334 0.580418 0.180 Uiso 1 1 calc R . . . .
C74 C 0.5636(13) 0.0828(8) 0.4780(12) 0.150(6) Uani 1 1 d . U . . .
H74 H 0.649964 0.093316 0.473547 0.180 Uiso 1 1 calc R . . . .
C75 C 0.4526(17) 0.0517(9) 0.4188(11) 0.164(6) Uani 1 1 d . U . . .
H75 H 0.459146 0.043674 0.373556 0.197 Uiso 1 1 calc R . . . .
C76 C 0.3340(13) 0.0328(7) 0.4270(8) 0.124(4) Uani 1 1 d . U . . .
H76 H 0.257480 0.009790 0.385960 0.149 Uiso 1 1 calc R . . . .
C82 C -0.4759(13) -0.3583(8) -0.1032(9) 0.129(5) Uani 1 1 d . U . . .
H82 H -0.482010 -0.315433 -0.066093 0.155 Uiso 1 1 calc R . . . .
C83 C -0.3514(13) -0.3807(9) -0.0985(10) 0.173(7) Uani 1 1 d D U . . .
H83 H -0.279833 -0.355191 -0.055504 0.208 Uiso 1 1 calc R . . . .
C84 C -0.3286(13) -0.4349(7) -0.1501(9) 0.139(6) Uani 1 1 d D U . . .
H84 H -0.241740 -0.445266 -0.151912 0.167 Uiso 1 1 calc R . . . .
C85 C -0.4497(14) -0.4751(7) -0.2020(9) 0.126(4) Uani 1 1 d . U . . .
H85 H -0.447474 -0.519596 -0.238003 0.151 Uiso 1 1 calc R . . . .
C86 C -0.5716(12) -0.4542(6) -0.2042(8) 0.121(4) Uani 1 1 d . U . . .
H86 H -0.649924 -0.484374 -0.241362 0.145 Uiso 1 1 calc R . . . .


_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 Cu3 2.635(2) 2_456 ?
Cu1 O19 1.975(6) . ?
Cu1 O40 1.971(6) 2_456 ?
Cu1 O42 1.990(5) 2_456 ?
Cu1 O60 1.964(6) . ?
Cu1 N61 2.164(7) . ?
Cu2 Cu2 2.645(2) 2_556 ?
Cu2 O1 1.968(6) . ?
Cu2 O2 1.963(6) . ?
Cu2 O21 1.950(6) . ?
Cu2 O22 1.970(7) . ?
Cu2 N71 2.173(7) . ?
Cu3 O20 1.978(5) . ?
Cu3 O39 1.971(6) . ?
Cu3 O41 1.998(6) . ?
Cu3 O59 1.954(6) 2_456 ?
Cu3 N81 2.182(7) . ?
S10 S11 2.024(3) . ?
S10 C7 1.749(9) . ?
S11 C12 1.784(8) . ?
S30 S31 2.015(5) . ?
S30 C27 1.786(11) . ?
S31 C32 1.794(10) . ?
S50 S51 2.036(4) 1_443 ?
S50 C47 1.789(8) . ?
S51 C52 1.779(9) . ?
O1 C3 1.219(9) . ?
O1S C2S 1.255(16) . ?
O2 C3 1.294(9) 2_556 ?
O19 C18 1.282(10) . ?
O20 C18 1.241(9) 2_456 ?
O21 C23 1.263(9) 2_556 ?
O22 C23 1.231(10) . ?
O39 C38 1.283(10) . ?
O40 C38 1.260(10) . ?
O41 C43 1.279(10) . ?
O42 C43 1.270(9) . ?
O59 C58 1.256(10) . ?
O60 C58 1.242(9) . ?
N3S C2S 1.41(3) . ?
N3S C5S 1.38(2) . ?
N3S C6S 1.60(3) . ?
N61 C62 1.273(12) . ?
N61 C66 1.324(12) . ?
N71 C72 1.312(14) . ?
N71 C76 1.321(13) . ?
N81 C82 1.300(15) . ?
N81 C86 1.291(13) . ?
C3 C4 1.497(11) . ?
C4 C5 1.396(11) . ?
C4 C9 1.349(11) . ?
C5 C6 1.380(12) . ?
C6 C7 1.391(11) . ?
C7 C8 1.457(11) . ?
C8 C9 1.376(11) . ?
C12 C13 1.368(11) . ?
C12 C17 1.425(10) . ?
C13 C14 1.361(11) . ?
C14 C15 1.408(10) . ?
C15 C16 1.420(12) . ?
C15 C18 1.471(12) . ?
C16 C17 1.372(11) . ?
C23 C24 1.480(12) . ?
C24 C25 1.410(11) . ?
C24 C29 1.356(12) . ?
C25 C26 1.345(14) . ?
C26 C27 1.418(15) . ?
C27 C28 1.353(12) . ?
C28 C29 1.390(12) . ?
C32 C33 1.322(13) . ?
C32 C37 1.364(14) . ?
C33 C34 1.360(12) . ?
C34 C35 1.383(12) . ?
C35 C36 1.365(12) . ?
C35 C38 1.508(12) . ?
C36 C37 1.414(10) . ?
C43 C44 1.484(11) . ?
C44 C45 1.411(11) . ?
C44 C49 1.383(12) . ?
C45 C46 1.394(12) . ?
C46 C47 1.358(13) . ?
C47 C48 1.354(12) . ?
C48 C49 1.393(12) . ?
C52 C53 1.361(12) . ?
C52 C57 1.394(12) . ?
C53 C54 1.389(13) . ?
C54 C55 1.378(12) . ?
C55 C56 1.421(11) . ?
C55 C58 1.516(12) . ?
C56 C57 1.381(12) . ?
C62 C63 1.478(14) . ?
C63 C64 1.366(15) . ?
C64 C65 1.355(16) . ?
C65 C66 1.376(14) . ?
C72 C73 1.372(15) . ?
C73 C74 1.27(2) . ?
C74 C75 1.37(2) . ?
C75 C76 1.350(16) . ?
C82 C83 1.407(18) . ?
C83 C84 1.311(15) . ?
C84 C85 1.39(2) . ?
C85 C86 1.369(16) . ?

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
O19 Cu1 Cu3 84.34(17) . 2_456 ?
O19 Cu1 O42 168.1(2) . 2_456 ?
O19 Cu1 N61 94.3(3) . . ?
O40 Cu1 Cu3 84.14(18) 2_456 2_456 ?
O40 Cu1 O19 89.0(2) 2_456 . ?
O40 Cu1 O42 89.7(2) 2_456 2_456 ?
O40 Cu1 N61 94.8(3) 2_456 . ?
O42 Cu1 Cu3 83.75(16) 2_456 2_456 ?
O42 Cu1 N61 97.6(3) 2_456 . ?
O60 Cu1 Cu3 84.81(17) . 2_456 ?
O60 Cu1 O19 91.1(2) . . ?
O60 Cu1 O40 168.9(2) . 2_456 ?
O60 Cu1 O42 87.9(2) . 2_456 ?
O60 Cu1 N61 96.2(3) . . ?
N61 Cu1 Cu3 178.4(2) . 2_456 ?
O1 Cu2 Cu2 81.89(17) . 2_556 ?
O1 Cu2 O22 90.2(3) . . ?
O1 Cu2 N71 95.6(3) . . ?
O2 Cu2 Cu2 85.96(17) . 2_556 ?
O2 Cu2 O1 167.8(2) . . ?
O2 Cu2 O22 88.3(3) . . ?
O2 Cu2 N71 96.5(3) . . ?
O21 Cu2 Cu2 86.46(16) . 2_556 ?
O21 Cu2 O1 88.0(3) . . ?
O21 Cu2 O2 90.8(3) . . ?
O21 Cu2 O22 167.2(2) . . ?
O21 Cu2 N71 100.7(3) . . ?
O22 Cu2 Cu2 80.74(17) . 2_556 ?
O22 Cu2 N71 92.1(3) . . ?
N71 Cu2 Cu2 172.3(2) . 2_556 ?
O20 Cu3 Cu1 83.26(16) . 2_456 ?
O20 Cu3 O41 167.3(2) . . ?
O20 Cu3 N81 92.8(2) . . ?
O39 Cu3 Cu1 84.23(18) . 2_456 ?
O39 Cu3 O20 89.0(2) . . ?
O39 Cu3 O41 88.4(2) . . ?
O39 Cu3 N81 97.3(3) . . ?
O41 Cu3 Cu1 84.11(17) . 2_456 ?
O41 Cu3 N81 99.9(3) . . ?
O59 Cu3 Cu1 82.16(18) 2_456 2_456 ?
O59 Cu3 O20 92.5(2) 2_456 . ?
O59 Cu3 O39 166.1(2) 2_456 . ?
O59 Cu3 O41 87.2(2) 2_456 . ?
O59 Cu3 N81 96.5(3) 2_456 . ?
N81 Cu3 Cu1 175.73(18) . 2_456 ?
C7 S10 S11 105.8(3) . . ?
C12 S11 S10 105.4(3) . . ?
C27 S30 S31 103.1(4) . . ?
C32 S31 S30 105.5(4) . . ?
C47 S50 S51 102.0(3) . 1_443 ?
C52 S51 S50 105.6(3) . 1_667 ?
C3 O1 Cu2 126.8(5) . . ?
C3 O2 Cu2 120.4(5) 2_556 . ?
C18 O19 Cu1 120.9(5) . . ?
C18 O20 Cu3 122.6(6) 2_456 . ?
C23 O21 Cu2 120.6(6) 2_556 . ?
C23 O22 Cu2 127.2(6) . . ?
C38 O39 Cu3 120.0(6) . . ?
C38 O40 Cu1 121.5(6) . 2_456 ?
C43 O41 Cu3 121.3(5) . . ?
C43 O42 Cu1 122.1(6) . 2_456 ?
C58 O59 Cu3 122.3(5) . 2_456 ?
C58 O60 Cu1 119.1(5) . . ?
C2S N3S C6S 120.8(18) . . ?
C5S N3S C2S 116.9(18) . . ?
C5S N3S C6S 122.2(17) . . ?
C62 N61 Cu1 120.4(7) . . ?
C62 N61 C66 119.7(9) . . ?
C66 N61 Cu1 119.6(7) . . ?
C72 N71 Cu2 122.8(7) . . ?
C72 N71 C76 115.8(10) . . ?
C76 N71 Cu2 121.4(8) . . ?
C82 N81 Cu3 119.6(8) . . ?
C86 N81 Cu3 123.5(8) . . ?
C86 N81 C82 116.9(11) . . ?
O1S C2S N3S 122(2) . . ?
O1 C3 O2 124.9(8) . 2_556 ?
O1 C3 C4 119.3(7) . . ?
O2 C3 C4 115.8(7) 2_556 . ?
C5 C4 C3 117.3(7) . . ?
C9 C4 C3 123.2(7) . . ?
C9 C4 C5 119.4(8) . . ?
C6 C5 C4 119.3(8) . . ?
C5 C6 C7 122.9(8) . . ?
C6 C7 S10 118.6(6) . . ?
C6 C7 C8 116.3(8) . . ?
C8 C7 S10 125.1(6) . . ?
C9 C8 C7 118.8(7) . . ?
C4 C9 C8 123.2(8) . . ?
C13 C12 S11 125.0(6) . . ?
C13 C12 C17 119.3(7) . . ?
C17 C12 S11 115.7(6) . . ?
C14 C13 C12 122.1(8) . . ?
C13 C14 C15 120.9(8) . . ?
C14 C15 C16 116.8(8) . . ?
C14 C15 C18 123.0(8) . . ?
C16 C15 C18 120.2(7) . . ?
C17 C16 C15 122.3(8) . . ?
C16 C17 C12 118.5(8) . . ?
O19 C18 C15 115.5(7) . . ?
O20 C18 O19 125.9(8) 2_456 . ?
O20 C18 C15 118.6(8) 2_456 . ?
O21 C23 C24 117.7(8) 2_556 . ?
O22 C23 O21 124.5(9) . 2_556 ?
O22 C23 C24 117.2(7) . . ?
C25 C24 C23 120.1(9) . . ?
C29 C24 C23 122.6(7) . . ?
C29 C24 C25 117.2(9) . . ?
C26 C25 C24 120.6(10) . . ?
C25 C26 C27 120.6(10) . . ?
C26 C27 S30 113.1(7) . . ?
C28 C27 S30 127.4(9) . . ?
C28 C27 C26 119.5(10) . . ?
C27 C28 C29 118.5(10) . . ?
C24 C29 C28 123.6(8) . . ?
C33 C32 S31 126.0(9) . . ?
C33 C32 C37 119.7(10) . . ?
C37 C32 S31 114.3(8) . . ?
C32 C33 C34 122.4(10) . . ?
C33 C34 C35 119.7(9) . . ?
C34 C35 C38 121.0(8) . . ?
C36 C35 C34 119.3(9) . . ?
C36 C35 C38 119.4(9) . . ?
C35 C36 C37 118.9(9) . . ?
C32 C37 C36 119.9(9) . . ?
O39 C38 C35 116.9(8) . . ?
O40 C38 O39 126.8(8) . . ?
O40 C38 C35 116.2(8) . . ?
O41 C43 C44 117.3(7) . . ?
O42 C43 O41 125.1(8) . . ?
O42 C43 C44 117.6(8) . . ?
C45 C44 C43 120.7(8) . . ?
C49 C44 C43 120.2(8) . . ?
C49 C44 C45 119.0(8) . . ?
C46 C45 C44 118.2(9) . . ?
C47 C46 C45 122.1(8) . . ?
C46 C47 S50 122.2(6) . . ?
C48 C47 S50 118.2(7) . . ?
C48 C47 C46 119.6(8) . . ?
C47 C48 C49 120.9(9) . . ?
C44 C49 C48 120.1(8) . . ?
C53 C52 S51 117.2(7) . . ?
C53 C52 C57 119.2(9) . . ?
C57 C52 S51 123.6(7) . . ?
C52 C53 C54 121.3(9) . . ?
C55 C54 C53 120.6(9) . . ?
C54 C55 C56 118.5(8) . . ?
C54 C55 C58 121.0(8) . . ?
C56 C55 C58 120.3(8) . . ?
C57 C56 C55 119.7(8) . . ?
C56 C57 C52 120.7(8) . . ?
O59 C58 C55 116.6(7) . . ?
O60 C58 O59 127.7(8) . . ?
O60 C58 C55 115.7(8) . . ?
N61 C62 C63 123.1(11) . . ?
C64 C63 C62 113.4(11) . . ?
C65 C64 C63 123.1(10) . . ?
C64 C65 C66 117.3(11) . . ?
N61 C66 C65 123.1(11) . . ?
N71 C72 C73 123.5(14) . . ?
C74 C73 C72 119.3(16) . . ?
C73 C74 C75 120.0(11) . . ?
C76 C75 C74 118.0(16) . . ?
N71 C76 C75 123.1(16) . . ?
N81 C82 C83 121.9(14) . . ?
C84 C83 C82 123.7(15) . . ?
C83 C84 C85 110.5(12) . . ?
C86 C85 C84 123.9(13) . . ?
N81 C86 C85 121.6(13) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.797 -0.895 -0.743 1705.9 369.4 '12 DMF'


_vrf_PLAT029_import02            
;
PROBLEM: PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low 

RESPONSE: The crystal was measured using a single 
axis diffractometer. We made various attempt to grow crystals 
of better quality without success. The crystal showed
poor diffraction data with reflections of
moderate intensity as showed the Rint.
;

_vrf_PLAT341_import02            
;
PROBLEM: PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds  

RESPONSE: The crystal was measured using a single 
axis diffractometer. We made various attempt to grow crystals 
of better quality without success. The crystal showed
poor diffraction data with reflections of
moderate intensity as showed the Rint. Moreover we observed some 
positions disorder and in the coordinated pyridine and solvent molecules
;

_vrf_PLAT911_import02            
;
PROBLEM: PLAT911_ALERT_3_B Missing FCF Refl Between Thmin & STh/L=    0.600   

RESPONSE: The crystal was measured using a single 
axis diffractometer. We collected data with rotation about one axis 
;

_vrf_PLAT026_import02            
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low    

RESPONSE:  We attribute this low ratio to the bad diffraction and low 
resolution
;

_vrf_RINTA01_import02            
;
PROBLEM: The value of Rint is greater than 0.12  

RESPONSE:  The high Rint can be attributed to the bad diffraction quality. 
we tried many crystals many crystals grwoth conditions but we cannot improve these
results
;

_vrf_PLAT020_import02            
;
PROBLEM: The Value of Rint is Greater Than 0.12 

RESPONSE:  The high Rint can be attributed to the bad diffraction quality. 
we tried many crystals many crystals grwoth conditions but we cannot improve these
results
;

_vrf_PLAT084_import02            
;
PROBLEM: High wR2 Value (i.e. > 0.25)   

RESPONSE:  The R2 can be attributed to the bad diffraction quality. 
We also tried finding twin las that can explain the high R2 value 
without success.
;

_vrf_PLAT241_import02            
;
PROBLEM: PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of   

RESPONSE:  We made various attempt to grow crystals 
of better quality without success. The crystal showed
poor diffraction data with reflections of
moderate intensity as showed the Rint. Moreover we observed some 
positions disorder and in the coordinated pyridine and solvent molecules 
;

_vrf_PLAT242_import02            
;
PROBLEM: PLAT241_ALERT_2_C Low   'MainMol' Ueq as Compared to Neighbors of   

RESPONSE:  We made various attempt to grow crystals 
of better quality without success. The crystal showed
poor diffraction data with reflections of
moderate intensity as showed the Rint. Moreover we observed some 
positions disorder and in the coordinated pyridine and solvent molecules 
;

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_najh80c
_database_code_depnum_ccdc_archive 'CCDC 2014668'
loop_
_audit_author_name
_audit_author_address
'Inhar inhar imaz'
;Catalan institute of nanoscience and nantechnology
Spain
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H12 Cu N O4 S2, C3 H7 N O'
_chemical_formula_sum            'C22 H19 Cu N2 O5 S2'
_chemical_formula_weight         519.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu S2 C18 H12 O4 N'
_chemical_oxdiff_usercomment     -173
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.3747(7)
_cell_length_b                   13.9313(3)
_cell_length_c                   18.9465(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.435(4)
_cell_angle_gamma                90
_cell_volume                     5988.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18962
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.2490
_cell_measurement_theta_min      1.8440
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35763
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.425
_diffrn_reflns_theta_min         1.876
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -64.00   0.50   67.87    --  -13.20  45.00  90.00   58
  2  ω    -50.00  54.00   0.50   67.87    --  -13.20  45.00  90.00  208
  3  ω   -102.00 -76.00   0.50   67.87    --  -13.20  45.00  30.00   52
  4  ω    -52.00  -4.00   0.50   67.87    --  -13.20  45.00  30.00   96
  5  ω     26.00  52.00   0.50   67.87    --  -13.20  45.00  30.00   52
  6  ω   -102.00  76.00   0.50   67.87    --  -13.20  45.00 120.00  356
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0005458000
_diffrn_orient_matrix_UB_12      0.0444335000
_diffrn_orient_matrix_UB_13      -0.0180109000
_diffrn_orient_matrix_UB_21      0.0163800000
_diffrn_orient_matrix_UB_22      -0.0216201000
_diffrn_orient_matrix_UB_23      -0.0199598000
_diffrn_orient_matrix_UB_31      -0.0266208000
_diffrn_orient_matrix_UB_32      -0.0121940000
_diffrn_orient_matrix_UB_33      -0.0299443000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7169
_reflns_number_total             9031
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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         1.573
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         9031
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.049
_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)+(0.0902P)²+30.9259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1834
_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. Rigid bond restraints
 O1S, C2S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O1S) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C16(H16), C17(H17),
 C22(H22), C23(H23), C26(H26), C27(H27), C2S(H2S)
4.b Idealised Me refined as rotating group:
 C4S(H4SA,H4SB,H4SC), C5S(H5SA,H5SB,H5SC)
;
_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
Cu01 Cu 0.500000 0.05948(3) 0.250000 0.01645(12) Uani 1 2 d S T P . .
Cu02 Cu 0.500000 0.24775(3) 0.250000 0.01740(13) Uani 1 2 d S T P . .
S10 S 0.15551(3) 0.20513(6) 0.26633(5) 0.02860(19) Uani 1 1 d . . . . .
S11 S 0.62748(3) 0.15954(6) 0.73426(5) 0.02528(17) Uani 1 1 d . . . . .
O1 O 0.41535(10) 0.23632(15) 0.22444(15) 0.0276(5) Uani 1 1 d . . . . .
O2 O 0.41869(9) 0.07993(14) 0.25288(13) 0.0224(4) Uani 1 1 d . . . . .
O19 O 0.53244(10) 0.07198(14) 0.36050(13) 0.0224(4) Uani 1 1 d . . . . .
O20 O 0.51253(11) 0.22945(15) 0.35754(14) 0.0266(5) Uani 1 1 d . . . . .
N21 N 0.500000 0.4004(2) 0.250000 0.0197(7) Uani 1 2 d S T P . .
N28 N 0.500000 0.9061(2) 0.250000 0.0167(6) Uani 1 2 d S T P . .
C3 C 0.39337(13) 0.1603(2) 0.23875(19) 0.0214(6) Uani 1 1 d . . . . .
C4 C 0.33258(13) 0.1696(2) 0.24016(19) 0.0222(6) Uani 1 1 d . . . . .
C5 C 0.30545(13) 0.0942(2) 0.2616(2) 0.0244(6) Uani 1 1 d . . . . .
H5 H 0.324106 0.033147 0.271723 0.029 Uiso 1 1 calc R . . . .
C6 C 0.25129(13) 0.1067(2) 0.2683(2) 0.0264(6) Uani 1 1 d . . . . .
H6 H 0.233037 0.054629 0.283642 0.032 Uiso 1 1 calc R . . . .
C7 C 0.22382(13) 0.1951(2) 0.25269(19) 0.0243(6) Uani 1 1 d . . . . .
C8 C 0.24912(15) 0.2711(2) 0.2276(2) 0.0338(8) Uani 1 1 d . . . . .
H8 H 0.229363 0.330993 0.214553 0.041 Uiso 1 1 calc R . . . .
C9 C 0.30380(15) 0.2574(2) 0.2220(2) 0.0329(8) Uani 1 1 d . . . . .
H9 H 0.321815 0.308832 0.205633 0.039 Uiso 1 1 calc R . . . .
C12 C 0.59797(13) 0.1628(2) 0.63324(19) 0.0233(6) Uani 1 1 d . . . . .
C13 C 0.58392(15) 0.0744(2) 0.5972(2) 0.0275(6) Uani 1 1 d . . . . .
H13 H 0.588773 0.017114 0.626060 0.033 Uiso 1 1 calc R . . . .
C14 C 0.56253(15) 0.0707(2) 0.5179(2) 0.0268(6) Uani 1 1 d . . . . .
H14 H 0.554748 0.010290 0.492896 0.032 Uiso 1 1 calc R . . . .
C15 C 0.55261(13) 0.1543(2) 0.47554(19) 0.0223(6) Uani 1 1 d . . . . .
C16 C 0.56449(18) 0.2428(2) 0.5126(2) 0.0339(8) Uani 1 1 d . . . . .
H16 H 0.556360 0.300473 0.483882 0.041 Uiso 1 1 calc R . . . .
C17 C 0.58810(18) 0.2467(2) 0.5910(2) 0.0338(8) Uani 1 1 d . . . . .
H17 H 0.597545 0.306975 0.615975 0.041 Uiso 1 1 calc R . . . .
C18 C 0.53124(13) 0.1516(2) 0.39143(18) 0.0209(5) Uani 1 1 d . . . . .
C22 C 0.54546(14) 0.4498(2) 0.2977(2) 0.0243(6) Uani 1 1 d . . . . .
H22 H 0.578095 0.415222 0.331535 0.029 Uiso 1 1 calc R . . . .
C23 C 0.54705(13) 0.5492(2) 0.30007(19) 0.0231(6) Uani 1 1 d . . . . .
H23 H 0.579748 0.582127 0.335311 0.028 Uiso 1 1 calc R . . . .
C24 C 0.500000 0.5993(3) 0.250000 0.0196(8) Uani 1 2 d S T P . .
C25 C 0.500000 0.7060(3) 0.250000 0.0170(7) Uani 1 2 d S T P . .
C26 C 0.52406(13) 0.75783(19) 0.31697(18) 0.0204(5) Uani 1 1 d . . . . .
H26 H 0.541337 0.725291 0.363992 0.025 Uiso 1 1 calc R . . . .
C27 C 0.52271(12) 0.85778(19) 0.31476(17) 0.0188(5) Uani 1 1 d . . . . .
H27 H 0.538517 0.892517 0.360962 0.023 Uiso 1 1 calc R . . . .
O1S O 0.5667(11) 0.5255(9) 0.0084(10) 0.401(14) Uani 1 1 d . U . . .
N3S N 0.5897(3) 0.3920(5) 0.0721(3) 0.0854(18) Uani 1 1 d . . . . .
C2S C 0.5734(4) 0.4421(7) 0.0092(5) 0.109(3) Uani 1 1 d . U . . .
H2S H 0.566703 0.409703 -0.037299 0.131 Uiso 1 1 calc R . . . .
C4S C 0.5870(5) 0.4258(7) 0.1392(5) 0.118(4) Uani 1 1 d . . . . .
H4SA H 0.576747 0.373021 0.166305 0.177 Uiso 1 1 calc GR . . . .
H4SB H 0.557021 0.476179 0.128343 0.177 Uiso 1 1 calc GR . . . .
H4SC H 0.625470 0.452193 0.170743 0.177 Uiso 1 1 calc GR . . . .
C5S C 0.6005(4) 0.2923(8) 0.0630(7) 0.129(4) Uani 1 1 d . . . . .
H5SA H 0.566222 0.254361 0.061408 0.194 Uiso 1 1 calc GR . . . .
H5SB H 0.635288 0.271127 0.105797 0.194 Uiso 1 1 calc GR . . . .
H5SC H 0.607425 0.283364 0.015624 0.194 Uiso 1 1 calc GR . . . .


_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
Cu01 Cu02 2.6229(6) . ?
Cu01 O2 2.023(2) 2_655 ?
Cu01 O2 2.023(2) . ?
Cu01 O19 1.957(2) 2_655 ?
Cu01 O19 1.957(2) . ?
Cu01 N28 2.137(3) 1_545 ?
Cu02 O1 1.946(2) 2_655 ?
Cu02 O1 1.946(2) . ?
Cu02 O20 1.963(2) . ?
Cu02 O20 1.963(2) 2_655 ?
Cu02 N21 2.127(3) . ?
S10 S11 2.0216(11) 8_455 ?
S10 C7 1.781(3) . ?
S11 C12 1.782(3) . ?
O1 C3 1.260(3) . ?
O2 C3 1.259(3) . ?
O19 C18 1.260(3) . ?
O20 C18 1.258(4) . ?
N21 C22 1.336(4) . ?
N21 C22 1.336(4) 2_655 ?
N28 C27 1.330(3) 2_655 ?
N28 C27 1.330(3) . ?
C3 C4 1.497(4) . ?
C4 C5 1.379(4) . ?
C4 C9 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(4) . ?
C7 C8 1.393(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9500 . ?
C12 C13 1.389(4) . ?
C12 C17 1.386(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C15 C16 1.396(4) . ?
C15 C18 1.485(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 C25 1.486(5) . ?
C25 C26 1.390(4) . ?
C25 C26 1.390(4) 2_655 ?
C26 H26 0.9500 . ?
C26 C27 1.393(4) . ?
C27 H27 0.9500 . ?
O1S C2S 1.173(13) . ?
N3S C2S 1.311(9) . ?
N3S C4S 1.380(9) . ?
N3S C5S 1.435(12) . ?
C2S H2S 0.9500 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 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
O2 Cu01 Cu02 81.90(6) . . ?
O2 Cu01 Cu02 81.90(6) 2_655 . ?
O2 Cu01 O2 163.81(12) 2_655 . ?
O2 Cu01 N28 98.10(6) . 1_545 ?
O2 Cu01 N28 98.10(6) 2_655 1_545 ?
O19 Cu01 Cu02 84.89(6) . . ?
O19 Cu01 Cu02 84.89(6) 2_655 . ?
O19 Cu01 O2 89.97(9) . 2_655 ?
O19 Cu01 O2 88.59(9) 2_655 2_655 ?
O19 Cu01 O2 88.59(9) . . ?
O19 Cu01 O2 89.97(9) 2_655 . ?
O19 Cu01 O19 169.79(12) 2_655 . ?
O19 Cu01 N28 95.11(6) 2_655 1_545 ?
O19 Cu01 N28 95.11(6) . 1_545 ?
N28 Cu01 Cu02 180.0 1_545 . ?
O1 Cu02 Cu01 85.30(6) 2_655 . ?
O1 Cu02 Cu01 85.30(6) . . ?
O1 Cu02 O1 170.61(13) 2_655 . ?
O1 Cu02 O20 89.00(11) 2_655 . ?
O1 Cu02 O20 89.00(11) . 2_655 ?
O1 Cu02 O20 89.79(11) . . ?
O1 Cu02 O20 89.78(11) 2_655 2_655 ?
O1 Cu02 N21 94.70(6) . . ?
O1 Cu02 N21 94.70(6) 2_655 . ?
O20 Cu02 Cu01 82.54(6) . . ?
O20 Cu02 Cu01 82.54(6) 2_655 . ?
O20 Cu02 O20 165.08(13) . 2_655 ?
O20 Cu02 N21 97.46(6) . . ?
O20 Cu02 N21 97.46(6) 2_655 . ?
N21 Cu02 Cu01 180.0 . . ?
C7 S10 S11 105.11(11) . 8_455 ?
C12 S11 S10 104.96(11) . 8_556 ?
C3 O1 Cu02 120.71(19) . . ?
C3 O2 Cu01 121.90(18) . . ?
C18 O19 Cu01 120.5(2) . . ?
C18 O20 Cu02 122.1(2) . . ?
C22 N21 Cu02 120.97(17) 2_655 . ?
C22 N21 Cu02 120.97(17) . . ?
C22 N21 C22 118.1(3) . 2_655 ?
C27 N28 Cu01 120.41(17) 2_655 1_565 ?
C27 N28 Cu01 120.41(17) . 1_565 ?
C27 N28 C27 119.2(3) 2_655 . ?
O1 C3 C4 115.6(2) . . ?
O2 C3 O1 125.4(3) . . ?
O2 C3 C4 119.0(3) . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 C9 119.4(3) . . ?
C9 C4 C3 119.0(3) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 S10 116.4(2) . . ?
C6 C7 C8 120.7(3) . . ?
C8 C7 S10 122.9(2) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 H8 120.7 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 120.9(3) . . ?
C8 C9 H9 119.5 . . ?
C13 C12 S11 115.8(2) . . ?
C17 C12 S11 123.9(3) . . ?
C17 C12 C13 120.3(3) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 C18 121.3(3) . . ?
C16 C15 C18 119.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
O19 C18 C15 117.5(3) . . ?
O20 C18 O19 126.0(3) . . ?
O20 C18 C15 116.5(3) . . ?
N21 C22 H22 118.6 . . ?
N21 C22 C23 122.9(3) . . ?
C23 C22 H22 118.6 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 C23 119.3(3) . 2_655 ?
C23 C24 C25 120.37(17) . . ?
C23 C24 C25 120.37(17) 2_655 . ?
C26 C25 C24 121.31(17) . . ?
C26 C25 C24 121.31(17) 2_655 . ?
C26 C25 C26 117.4(3) . 2_655 ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
N28 C27 C26 122.1(3) . . ?
N28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C2S N3S C4S 123.7(8) . . ?
C2S N3S C5S 114.5(8) . . ?
C4S N3S C5S 120.9(7) . . ?
O1S C2S N3S 122.4(13) . . ?
O1S C2S H2S 118.8 . . ?
N3S C2S H2S 118.8 . . ?
N3S C4S H4SA 109.5 . . ?
N3S C4S H4SB 109.5 . . ?
N3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N3S C5S H5SA 109.5 . . ?
N3S C5S H5SB 109.5 . . ?
N3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.808 0.500 505.1 105.2 3.5DMF
2 0.250 -0.768 0.000 505.1 105.2 3.5DMF
3 0.750 -0.268 0.000 505.1 105.2 3.5DMF
4 0.750 -0.308 0.500 505.1 105.2 3.5DMF

_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 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.711
####################################################################### 
# 
# 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_najbc
_database_code_depnum_ccdc_archive 'CCDC 2014667'
loop_
_audit_author_name
_audit_author_address
'Inhar inhar imaz'
;Catalan institute of nanoscience and nantechnology
Spain
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C68 H48 Cu4 N12 O20 S4)'
_chemical_formula_sum            'C34 H24 Cu2 N6 O10 S2'
_chemical_formula_weight         867.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 N2 Cu2 O8 S4 '
_chemical_oxdiff_usercomment     'm 90 C'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0052 0.0023 '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 0.2556 1.6827 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0094 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0162 0.0086 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1566 0.1676 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.9361(4)
_cell_length_b                   24.6960(15)
_cell_length_c                   10.4597(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.946(4)
_cell_angle_gamma                90
_cell_volume                     2155.77(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13910
_cell_measurement_temperature    180
_cell_measurement_theta_max      28.9740
_cell_measurement_theta_min      2.2030
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3908
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.085
_diffrn_ambient_temperature      180
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  73.00   0.50   49.01    --  -15.60  45.00 179.33  356
  2  ω   -105.00  73.00   0.50   49.01    --  -15.60  45.00 162.84  356
  3  ω   -105.00  65.00   0.50   49.01    --  -15.60  45.00 169.46  340
  4  ω    -16.00  72.00   0.50   49.01    --  -15.60  45.00  58.13  176
  5  ω   -103.00 -32.00   0.50   49.01    --  -15.60  45.00  90.00  142
  6  ω    -20.00  68.00   0.50   49.01    --  -15.60  45.00  90.00  176
  7  ω    -49.00  35.00   0.50   49.01    --  -15.60  45.00   0.00  168
  8  ω   -105.00 -64.00   0.50   49.01    --  -15.60  45.00 150.00   82
  9  ω    -12.00  18.00   0.50   49.01    --  -15.60  45.00 150.00   60
 10  ω     32.00  59.00   0.50   49.01    --  -15.60  45.00 150.00   54
 11  ω    -44.00  73.00   0.50   49.01    --  -15.60  45.00 -18.72  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0264045000
_diffrn_orient_matrix_UB_12      0.0243941000
_diffrn_orient_matrix_UB_13      0.0209682000
_diffrn_orient_matrix_UB_21      -0.0541321000
_diffrn_orient_matrix_UB_22      -0.0149603000
_diffrn_orient_matrix_UB_23      0.0220395000
_diffrn_orient_matrix_UB_31      0.0598502000
_diffrn_orient_matrix_UB_32      -0.0027332000
_diffrn_orient_matrix_UB_33      0.0659093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2903
_reflns_number_total             3908
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3908
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0880
_refine_ls_restrained_S_all      1.055
_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)+(0.1664P)²+3.7496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2652
_refine_ls_wR_factor_ref         0.2797
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.689(8)
 0.311(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C3-O2
 1.2 with sigma of 0.02
4. Rigid bond restraints
 O1, O102, C103
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O101
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, O2, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O101, O102, C103, C4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, C9, C5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, O2, C4, C5, C6, C7, C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O101, O102, C103
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
Uanis(O2S) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C9A) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O101) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C6) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C5) = Uanis(C6)
Uanis(C103) = Uanis(O102) = Uanis(O101)
Uanis(O1) = Uanis(C3) = Uanis(O2)
6. Rigid body (RIGU) restrains
 O1, O2, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: S8(0.5) S110(0.5) O1(0.5) O2(0.5) O101(0.5) O102(0.5) C3(0.5)
 C6(0.5) H6(0.5) C7(0.5) C8(0.5) H8(0.5) C9(0.5) H9(0.5) C4(0.5) C5(0.5)
 H5(0.5) C103(0.5) C4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5) C7A(0.5)
 C8A(0.5) H8A(0.5) C9A(0.5) H9A(0.5)
8.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C5(H5), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A)
8.b Fitted hexagon refined as free rotating group:
 C6(C7,C8,C9,C4,C5), C4A(C5A,C6A,C7A,C8A,C9A)
;
_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
Cu01 Cu 1.04301(9) 0.44065(4) 0.37560(7) 0.0633(4) Uani 1 1 d . . . . .
S8 S 0.6428(16) 0.2778(3) 0.8988(11) 0.181(5) Uani 0.5 1 d . . P A 1
S110 S 0.4857(13) 0.2716(2) 0.7627(13) 0.161(4) Uani 0.5 1 d . . P A 2
O1 O 0.9212(18) 0.4801(11) 0.6572(15) 0.130(7) Uani 0.5 1 d . U P A 1
O1S O 1.1995(8) 0.4438(4) 0.2705(7) 0.099(2) Uani 1 1 d . . . . .
O2 O 0.873(2) 0.4351(9) 0.4710(16) 0.130(7) Uani 0.5 1 d D U P A 1
O2S O 1.1790(17) 0.3592(5) 0.2892(15) 0.206(6) Uani 1 1 d . U . . .
O3S O 1.320(3) 0.3910(6) 0.185(2) 0.317(12) Uani 1 1 d . . . . .
O101 O 0.9665(13) 0.4678(6) 0.6356(12) 0.060(2) Uani 0.5 1 d . U P A 2
O102 O 0.9066(16) 0.4099(5) 0.4619(14) 0.060(2) Uani 0.5 1 d . U P A 2
N1S N 1.2399(16) 0.3975(5) 0.2518(14) 0.134(4) Uani 1 1 d . . . . .
N11 N 0.8574(7) 0.4417(3) 0.1955(6) 0.0675(18) Uani 1 1 d . . . . .
N20 N 1.2332(6) 0.4358(2) 0.5524(5) 0.0568(15) Uani 1 1 d . . . . .
C3 C 0.877(3) 0.4398(16) 0.587(2) 0.130(7) Uani 0.5 1 d D U P A 1
C6 C 0.6346(18) 0.3283(6) 0.6574(16) 0.092(4) Uani 0.5 1 d . U P A 1
H6 H 0.543989 0.306885 0.608302 0.111 Uiso 0.5 1 calc R . P A 1
C7 C 0.707(2) 0.3225(6) 0.7983(17) 0.096(6) Uani 0.5 1 d G U P A 1
C8 C 0.840(2) 0.3539(7) 0.8701(14) 0.101(5) Uani 0.5 1 d G U P A 1
H8 H 0.889572 0.349860 0.966478 0.121 Uiso 0.5 1 calc R . P A 1
C9 C 0.900(2) 0.3911(7) 0.8010(17) 0.093(6) Uani 0.5 1 d G U P A 1
H9 H 0.990452 0.412513 0.850025 0.112 Uiso 0.5 1 calc R . P A 1
C4 C 0.827(2) 0.3969(7) 0.6600(17) 0.107(9) Uani 0.5 1 d G U P A 1
C5 C 0.695(2) 0.3655(7) 0.5882(14) 0.092(4) Uani 0.5 1 d G U P A 1
H5 H 0.644872 0.369540 0.491847 0.111 Uiso 0.5 1 calc R . P A 1
C12 C 0.8582(9) 0.4742(4) 0.0950(7) 0.088(3) Uani 1 1 d . . . . .
H12 H 0.948577 0.496836 0.108934 0.105 Uiso 1 1 calc R . . . .
C13 C 0.7357(9) 0.4763(4) -0.0261(6) 0.077(3) Uani 1 1 d . . . . .
H13 H 0.740376 0.502051 -0.092009 0.093 Uiso 1 1 calc R . . . .
C14 C 0.6037(8) 0.4428(3) -0.0590(7) 0.0523(16) Uani 1 1 d . . . . .
C15 C 0.6038(8) 0.4097(4) 0.0523(6) 0.074(2) Uani 1 1 d . . . . .
H15 H 0.515863 0.386301 0.041852 0.089 Uiso 1 1 calc R . . . .
C16 C 0.7293(9) 0.4114(4) 0.1740(7) 0.078(2) Uani 1 1 d . . . . .
H16 H 0.724076 0.389673 0.247195 0.093 Uiso 1 1 calc R . . . .
C17 C 0.4765(7) 0.4406(3) -0.1893(6) 0.0495(15) Uani 1 1 d . U . . .
C18 C 0.4710(8) 0.4773(4) -0.2950(6) 0.081(3) Uani 1 1 d . U . . .
H18 H 0.548483 0.505339 -0.278612 0.097 Uiso 1 1 calc R . . . .
C19 C 0.3517(9) 0.4720(4) -0.4220(7) 0.088(3) Uani 1 1 d . U . . .
H19 H 0.353912 0.494956 -0.494155 0.106 Uiso 1 1 calc R . . . .
C21 C 0.2368(10) 0.4030(3) -0.3515(8) 0.076(2) Uani 1 1 d . . . . .
H21 H 0.153455 0.377002 -0.370002 0.091 Uiso 1 1 calc R . . . .
C22 C 0.3560(8) 0.4033(3) -0.2211(6) 0.064(2) Uani 1 1 d . . . . .
H22 H 0.353071 0.377581 -0.154541 0.077 Uiso 1 1 calc R . . . .
C103 C 0.900(2) 0.4247(9) 0.569(2) 0.060(2) Uani 0.5 1 d . U P A 2
C4A C 0.787(2) 0.3884(9) 0.6194(17) 0.090(7) Uani 0.5 1 d . U P A 2
C5A C 0.647(2) 0.3673(10) 0.5244(15) 0.143(12) Uani 0.5 1 d G U P A 2
H5A H 0.615642 0.377171 0.430683 0.172 Uiso 0.5 1 calc R . P A 2
C6A C 0.5532(18) 0.3318(8) 0.5665(19) 0.106(7) Uani 0.5 1 d G U P A 2
H6A H 0.457625 0.317351 0.501601 0.127 Uiso 0.5 1 calc R . P A 2
C7A C 0.599(2) 0.3173(6) 0.704(2) 0.100(7) Uani 0.5 1 d G U P A 2
C8A C 0.739(3) 0.3384(8) 0.7987(15) 0.117(11) Uani 0.5 1 d G U P A 2
H8A H 0.770345 0.328543 0.892390 0.140 Uiso 0.5 1 calc R . P A 2
C9A C 0.833(2) 0.3739(9) 0.7565(16) 0.120(10) Uani 0.5 1 d G U P A 2
H9A H 0.928365 0.388364 0.821475 0.144 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O1 2.03(2) 3_766 ?
Cu01 O1S 2.066(7) . ?
Cu01 O2 2.102(16) . ?
Cu01 O101 2.264(14) 3_766 ?
Cu01 O102 1.915(13) . ?
Cu01 N11 2.017(6) . ?
Cu01 N20 2.019(5) . ?
S8 S8 1.374(13) 4_565 ?
S8 C7 1.757(11) . ?
S110 S110 1.067(12) 4_565 ?
S110 C7A 1.770(12) . ?
O1 C3 1.21(4) . ?
O1S N1S 1.234(12) . ?
O2 C3 1.207(16) . ?
O2S N1S 1.224(13) . ?
O3S N1S 1.172(15) . ?
O101 C103 1.29(2) . ?
O102 C103 1.201(18) . ?
N11 C12 1.324(9) . ?
N11 C16 1.317(9) . ?
N20 C19 1.338(10) 1_656 ?
N20 C21 1.281(9) 1_656 ?
C3 C4 1.46(3) . ?
C6 C7 1.3900 . ?
C6 C5 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C4 1.3900 . ?
C4 C5 1.3900 . ?
C12 C13 1.347(10) . ?
C13 C14 1.380(10) . ?
C14 C15 1.421(9) . ?
C14 C17 1.430(10) . ?
C15 C16 1.364(9) . ?
C17 C18 1.417(9) . ?
C17 C22 1.364(9) . ?
C18 C19 1.380(9) . ?
C21 C22 1.399(9) . ?
C103 C4A 1.57(2) . ?
C4A C5A 1.3900 . ?
C4A C9A 1.3900 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A C8A 1.3900 . ?
C8A C9A 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu01 O1S 72.4(6) 3_766 . ?
O1 Cu01 O2 109.1(8) 3_766 . ?
O1 Cu01 O101 15.1(5) 3_766 3_766 ?
O1S Cu01 O2 176.2(5) . . ?
O1S Cu01 O101 87.5(4) . 3_766 ?
O2 Cu01 O101 94.0(6) . 3_766 ?
O102 Cu01 O1S 158.7(5) . . ?
O102 Cu01 N11 89.8(4) . . ?
O102 Cu01 N20 90.8(4) . . ?
N11 Cu01 O1 87.5(4) . 3_766 ?
N11 Cu01 O1S 89.4(2) . . ?
N11 Cu01 O2 87.2(5) . . ?
N11 Cu01 O101 86.4(4) . 3_766 ?
N11 Cu01 N20 176.8(3) . . ?
N20 Cu01 O1 94.6(4) . 3_766 ?
N20 Cu01 O1S 88.9(2) . . ?
N20 Cu01 O2 94.4(5) . . ?
N20 Cu01 O101 96.3(4) . 3_766 ?
S8 S8 C7 128.9(6) 4_565 . ?
S110 S110 C7A 129.6(6) 4_565 . ?
C3 O1 Cu01 136.4(15) . 3_766 ?
N1S O1S Cu01 110.0(7) . . ?
C3 O2 Cu01 134.7(15) . . ?
C103 O102 Cu01 124.9(13) . . ?
O2S N1S O1S 118.5(12) . . ?
O3S N1S O1S 119.8(12) . . ?
O3S N1S O2S 121.1(14) . . ?
C12 N11 Cu01 120.8(5) . . ?
C16 N11 Cu01 121.8(5) . . ?
C16 N11 C12 117.4(6) . . ?
C19 N20 Cu01 119.4(5) 1_656 . ?
C21 N20 Cu01 122.2(5) 1_656 . ?
C21 N20 C19 118.0(6) 1_656 1_656 ?
O1 C3 C4 111.9(16) . . ?
O2 C3 O1 125(3) . . ?
O2 C3 C4 123(3) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 S8 124.8(10) . . ?
C8 C7 S8 115.2(10) . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C9 120.0 . . ?
C4 C9 C8 120.0 . . ?
C9 C4 C3 120.9(14) . . ?
C9 C4 C5 120.0 . . ?
C5 C4 C3 118.8(14) . . ?
C4 C5 C6 120.0 . . ?
N11 C12 C13 122.4(7) . . ?
C12 C13 C14 123.1(7) . . ?
C13 C14 C15 113.0(6) . . ?
C13 C14 C17 125.2(6) . . ?
C15 C14 C17 121.8(6) . . ?
C16 C15 C14 120.4(6) . . ?
N11 C16 C15 123.5(6) . . ?
C18 C17 C14 120.9(6) . . ?
C22 C17 C14 123.1(6) . . ?
C22 C17 C18 116.0(6) . . ?
C19 C18 C17 119.3(7) . . ?
N20 C19 C18 122.7(6) 1_454 . ?
N20 C21 C22 123.9(7) 1_454 . ?
C17 C22 C21 120.0(6) . . ?
O101 C103 C4A 121.0(14) . . ?
O102 C103 O101 125.8(17) . . ?
O102 C103 C4A 113.0(18) . . ?
C5A C4A C103 119.6(13) . . ?
C5A C4A C9A 120.0 . . ?
C9A C4A C103 120.2(13) . . ?
C4A C5A C6A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A S110 122.0(12) . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A S110 118.0(12) . . ?
C7A C8A C9A 120.0 . . ?
C8A C9A C4A 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.853 0.250 -0.111 270.8 61.1 '2 DMF'
2 -0.657 0.750 -0.087 270.8 61.6 '2 DMF'


_vrf_PLAT213_najbc               
;
PROBLEM: PLAT213_ALERT_2_B  Atom C18 has ADP mx/min Ratio   

RESPONSE: Ligands showed some disorder.Spliting 
in two positions does not improve too much the refinement in all te cases.. 
;

_vrf_PLAT241_najbc               
;
PROBLEM: PLAT241_ALERT_2_B  high mainmol  Ueq as compared to neighbors 

RESPONSE: we observed some disorder in coordinated anions and ligands that 
we try to split with different results.
;

_vrf_PLAT242_najbc               
;
PROBLEM: PLAT242_ALERT_2_B  high mainmol  Ueq as compared to neighbors 

RESPONSE: we observed some disorder in coordinated anions and ligands that 
we try to split with different results.
;


_vrf_PLAT084_najbc               
;
PROBLEM: PLAT084_ALERT_3_C  High wR2 Value (i.e. > 0.25) 

RESPONSE: High R2 value could be attributed to the low quality of crystals, 
flexibility of ligands but may be also to the data collection strategy (one axis rotation)
;

_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 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.756
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.689(8)
2 0.311(8)

