# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1901768'
loop_
_audit_author_name
_audit_author_address
'Jorge Pasan'
;University of La Laguna
Spain
;
_audit_update_record             
;
2019-05-22 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28 Cu3 N8 O7 S2, C3 H7 N O, 0.20(O)'
_chemical_formula_sum            'C43 H35 Cu3 N9 O8.20 S2'
_chemical_formula_weight         1063.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.4163(4)
_cell_length_b                   21.8732(12)
_cell_length_c                   10.9475(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.411(4)
_cell_angle_gamma                90
_cell_volume                     2254.11(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    3791
_cell_measurement_theta_min      1.8310
_cell_measurement_theta_max      27.1140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1081
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12516
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         1.862
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1268
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3999
_reflns_number_total             5175
_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_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5175
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.073
_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)+(0.0420P)²+1.6999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1111
_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
 C20-S1 \\sim C20A-S1A
 with sigma of 0.02
 N4-C20 \\sim N4A-C20A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N4A) = Uanis(N4)
Uanis(C20A) = Uanis(C20)
4. Rigid body (RIGU) restrains
 S1, N4, C20, S1A, N4A, C20A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S1A)=Sof(N4A)=Sof(C20A)=1-FVAR(1)
 Sof(S1)=Sof(N4)=Sof(C20)=FVAR(1)
 Fixed Sof: H22A(0.5) H22B(0.5) H22C(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C21(H21)
6.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.25781(5) 0.250000 0.80538(6) 0.03216(16) Uani 1 2 d S T P . .
Cu2 Cu 0.31965(4) 0.48627(2) 0.79190(3) 0.02724(12) Uani 1 1 d . . . . .
O1 O 0.4430(2) 0.41372(10) 0.7887(2) 0.0303(5) Uani 1 1 d . . . . .
O2 O 0.1637(2) 0.42490(10) 0.81707(18) 0.0290(5) Uani 1 1 d . . . . .
O3 O 0.1368(2) 0.32362(10) 0.8277(2) 0.0303(5) Uani 1 1 d . . . . .
N1 N 0.4101(2) 0.30810(12) 0.7924(2) 0.0301(6) Uani 1 1 d . . . . .
N2 N 0.1813(3) 0.55368(12) 0.8163(2) 0.0288(6) Uani 1 1 d . . . . .
N3 N 0.2522(2) 0.50546(12) 0.5966(2) 0.0244(5) Uani 1 1 d . . . . .
C1 C 0.2101(3) 0.37124(15) 0.8173(3) 0.0244(7) Uani 1 1 d . . . . .
C2 C 0.3714(3) 0.36489(15) 0.7981(3) 0.0268(7) Uani 1 1 d . . . . .
C3 C 0.5463(3) 0.28224(15) 0.7780(3) 0.0319(7) Uani 1 1 d . . . . .
C4 C 0.6729(3) 0.31417(17) 0.7666(3) 0.0390(8) Uani 1 1 d . . . . .
H4 H 0.673314 0.356685 0.765828 0.047 Uiso 1 1 calc R . . . .
C5 C 0.7991(3) 0.28167(17) 0.7564(3) 0.0426(9) Uani 1 1 d . . . . .
H5 H 0.884382 0.302700 0.749563 0.051 Uiso 1 1 calc R . . . .
C6 C 0.1510(4) 0.57684(17) 0.9259(3) 0.0396(8) Uani 1 1 d . . . . .
C7 C 0.0618(4) 0.62719(19) 0.9355(3) 0.0516(11) Uani 1 1 d . . . . .
H7 H 0.044169 0.643529 1.012072 0.062 Uiso 1 1 calc R . . . .
C8 C -0.0001(4) 0.65291(19) 0.8340(4) 0.0503(10) Uani 1 1 d . . . . .
H8 H -0.059803 0.686501 0.841489 0.060 Uiso 1 1 calc R . . . .
C9 C 0.0268(4) 0.62828(16) 0.7168(3) 0.0379(8) Uani 1 1 d . . . . .
C10 C -0.0372(4) 0.65054(18) 0.6061(3) 0.0443(9) Uani 1 1 d . . . . .
H10 H -0.100886 0.682999 0.608780 0.053 Uiso 1 1 calc R . . . .
C11 C -0.0069(4) 0.62520(17) 0.4976(3) 0.0407(9) Uani 1 1 d . . . . .
H11 H -0.050697 0.640210 0.426692 0.049 Uiso 1 1 calc R . . . .
C12 C 0.0920(3) 0.57544(16) 0.4895(3) 0.0301(7) Uani 1 1 d . . . . .
C13 C 0.1265(3) 0.54677(17) 0.3783(3) 0.0364(8) Uani 1 1 d . . . . .
H13 H 0.084279 0.559757 0.305148 0.044 Uiso 1 1 calc R . . . .
C14 C 0.2209(3) 0.50049(17) 0.3793(3) 0.0352(8) Uani 1 1 d . . . . .
H14 H 0.244070 0.481725 0.306181 0.042 Uiso 1 1 calc R . . . .
C15 C 0.2850(3) 0.48016(16) 0.4895(3) 0.0293(7) Uani 1 1 d . . . . .
C16 C 0.1577(3) 0.55225(14) 0.5963(3) 0.0246(6) Uani 1 1 d . . . . .
C17 C 0.1218(3) 0.57871(15) 0.7126(3) 0.0270(7) Uani 1 1 d . . . . .
C18 C 0.2152(5) 0.5456(2) 1.0355(3) 0.0560(11) Uani 1 1 d . . . . .
H18A H 0.208490 0.502139 1.025083 0.084 Uiso 1 1 calc GR . . . .
H18B H 0.165130 0.557544 1.106999 0.084 Uiso 1 1 calc GR . . . .
H18C H 0.313254 0.557168 1.044691 0.084 Uiso 1 1 calc GR . . . .
C19 C 0.3898(4) 0.42829(17) 0.4908(3) 0.0387(8) Uani 1 1 d . . . . .
H19A H 0.457100 0.433776 0.557164 0.058 Uiso 1 1 calc GR . . . .
H19B H 0.438900 0.427632 0.414968 0.058 Uiso 1 1 calc GR . . . .
H19C H 0.340298 0.390331 0.500987 0.058 Uiso 1 1 calc GR . . . .
S1 S 0.6802(10) 0.6241(6) 0.8916(4) 0.071(3) Uani 0.60(2) 1 d D U . A 1
O4 O 0.1757(5) 0.250000 0.6026(4) 0.0696(12) Uani 1 2 d S T P B 1
N4 N 0.475(3) 0.5422(8) 0.8134(18) 0.029(2) Uani 0.60(2) 1 d D U . A 1
C20 C 0.5593(17) 0.5749(7) 0.853(3) 0.029(3) Uani 0.60(2) 1 d D U . A 1
S1A S 0.617(2) 0.6474(5) 0.9055(6) 0.074(3) Uani 0.40(2) 1 d D U . A 2
O6 O 0.3431(7) 0.250000 0.4252(6) 0.113(2) Uani 1 2 d S T P C 2
N4A N 0.487(4) 0.5383(12) 0.839(3) 0.029(2) Uani 0.40(2) 1 d D U . A 2
N5 N 0.5619(6) 0.250000 0.3465(6) 0.0822(19) Uani 1 2 d S T P C 2
C20A C 0.536(3) 0.5864(10) 0.857(5) 0.029(3) Uani 0.40(2) 1 d D U . A 2
C21 C 0.4249(9) 0.250000 0.3447(9) 0.101(3) Uani 1 2 d S T P C 2
H21 H 0.383086 0.250000 0.266806 0.121 Uiso 1 2 calc RS T P C 2
C22 C 0.6448(11) 0.250000 0.2347(12) 0.196(7) Uani 1 2 d S T P C 2
H22A H 0.669689 0.291237 0.214170 0.294 Uiso 0.5 1 calc GR . . C 2
H22B H 0.589319 0.232352 0.169017 0.294 Uiso 0.5 1 calc GR . . C 2
H22C H 0.729818 0.226411 0.247952 0.294 Uiso 0.5 1 calc GR . . C 2
C23 C 0.6301(14) 0.2853(7) 0.4453(13) 0.138(6) Uani 0.5 1 d . . . C 2
H23A H 0.562336 0.293465 0.507352 0.208 Uiso 0.5 1 calc GR . . C 2
H23B H 0.664669 0.323224 0.413458 0.208 Uiso 0.5 1 calc GR . . C 2
H23C H 0.708079 0.262317 0.479979 0.208 Uiso 0.5 1 calc GR . . C 2
O5 O 0.731(2) 0.750000 0.955(2) 0.074(11) Uani 0.195(14) 2 d S T P . .


_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 1.991(2) 4_565 ?
Cu1 O3 1.991(2) . ?
Cu1 N1 1.924(3) 4_565 ?
Cu1 N1 1.924(3) . ?
Cu1 O4 2.333(4) . ?
Cu2 O1 1.968(2) . ?
Cu2 O2 2.013(2) . ?
Cu2 N2 1.990(3) . ?
Cu2 N3 2.255(2) . ?
Cu2 N4 1.914(13) . ?
Cu2 N4A 2.00(2) . ?
O1 C2 1.269(4) . ?
O2 C1 1.252(4) . ?
O3 C1 1.257(4) . ?
N1 C2 1.297(4) . ?
N1 C3 1.414(4) . ?
N2 C6 1.340(4) . ?
N2 C17 1.367(4) . ?
N3 C15 1.339(4) . ?
N3 C16 1.356(4) . ?
C1 C2 1.544(4) . ?
C3 C3 1.410(7) 4_565 ?
C3 C4 1.390(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(4) . ?
C5 C5 1.386(7) 4_565 ?
C5 H5 0.9300 . ?
C6 C7 1.391(5) . ?
C6 C18 1.495(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.420(5) . ?
C9 C10 1.426(5) . ?
C9 C17 1.407(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.348(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.436(5) . ?
C12 C13 1.414(4) . ?
C12 C16 1.404(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.347(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.408(4) . ?
C15 C19 1.504(5) . ?
C16 C17 1.447(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
S1 C20 1.614(9) . ?
N4 C20 1.149(12) . ?
S1A C20A 1.620(12) . ?
O6 C21 1.185(9) . ?
N4A C20A 1.164(16) . ?
N5 C21 1.290(9) . ?
N5 C22 1.468(12) . ?
N5 C23 1.465(12) 4_565 ?
N5 C23 1.465(12) . ?
C21 H21 0.9300 . ?
C22 H22A 0.96(2) 4_565 ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22B 0.96(10) 4_565 ?
C22 H22C 0.9600 . ?
C22 H22C 0.96(12) 4_565 ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O3 107.93(12) 4_565 . ?
O3 Cu1 O4 86.55(9) . . ?
O3 Cu1 O4 86.55(9) 4_565 . ?
N1 Cu1 O3 166.66(10) 4_565 . ?
N1 Cu1 O3 166.67(10) . 4_565 ?
N1 Cu1 O3 84.54(10) . . ?
N1 Cu1 O3 84.54(10) 4_565 4_565 ?
N1 Cu1 N1 82.67(15) 4_565 . ?
N1 Cu1 O4 99.19(12) . . ?
N1 Cu1 O4 99.19(12) 4_565 . ?
O1 Cu2 O2 84.12(9) . . ?
O1 Cu2 N2 171.43(10) . . ?
O1 Cu2 N3 106.61(9) . . ?
O1 Cu2 N4A 90.0(11) . . ?
O2 Cu2 N3 93.70(9) . . ?
N2 Cu2 O2 89.63(10) . . ?
N2 Cu2 N3 79.58(9) . . ?
N2 Cu2 N4A 93.4(12) . . ?
N4 Cu2 O1 93.9(8) . . ?
N4 Cu2 O2 164.9(6) . . ?
N4 Cu2 N2 90.6(8) . . ?
N4 Cu2 N3 101.2(5) . . ?
N4A Cu2 O2 156.4(8) . . ?
N4A Cu2 N3 109.8(7) . . ?
C2 O1 Cu2 111.22(18) . . ?
C1 O2 Cu2 111.69(18) . . ?
C1 O3 Cu1 109.98(18) . . ?
C2 N1 Cu1 114.7(2) . . ?
C2 N1 C3 130.2(3) . . ?
C3 N1 Cu1 115.1(2) . . ?
C6 N2 Cu2 123.7(2) . . ?
C6 N2 C17 120.0(3) . . ?
C17 N2 Cu2 116.20(19) . . ?
C15 N3 Cu2 133.4(2) . . ?
C15 N3 C16 118.3(3) . . ?
C16 N3 Cu2 108.23(17) . . ?
O2 C1 O3 125.8(3) . . ?
O2 C1 C2 115.4(3) . . ?
O3 C1 C2 118.8(3) . . ?
O1 C2 N1 130.7(3) . . ?
O1 C2 C1 117.5(3) . . ?
N1 C2 C1 111.8(3) . . ?
C3 C3 N1 113.59(17) 4_565 . ?
C4 C3 N1 126.3(3) . . ?
C4 C3 C3 120.2(2) . 4_565 ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.6 . . ?
C5 C5 C4 120.7(2) 4_565 . ?
C5 C5 H5 119.6 4_565 . ?
N2 C6 C7 120.6(3) . . ?
N2 C6 C18 117.1(3) . . ?
C7 C6 C18 122.3(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 123.9(3) . . ?
C17 C9 C8 116.7(3) . . ?
C17 C9 C10 119.4(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 123.5(3) . . ?
C16 C12 C11 119.7(3) . . ?
C16 C12 C13 116.8(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
N3 C15 C14 121.1(3) . . ?
N3 C15 C19 118.0(3) . . ?
C14 C15 C19 120.9(3) . . ?
N3 C16 C12 123.4(3) . . ?
N3 C16 C17 117.8(3) . . ?
C12 C16 C17 118.8(3) . . ?
N2 C17 C9 122.0(3) . . ?
N2 C17 C16 118.1(3) . . ?
C9 C17 C16 119.9(3) . . ?
C6 C18 H18A 109.5 . . ?
C6 C18 H18B 109.5 . . ?
C6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 N4 Cu2 165(2) . . ?
N4 C20 S1 173(3) . . ?
C20A N4A Cu2 150(3) . . ?
C21 N5 C22 122.7(8) . . ?
C21 N5 C23 115.6(8) . . ?
C23 N5 C22 112.5(8) 4_565 . ?
C23 N5 C22 112.5(8) . . ?
N4A C20A S1A 169(4) . . ?
O6 C21 N5 131.0(10) . . ?
O6 C21 H21 114.5 . . ?
N5 C21 H21 114.5 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
N5 C22 H22C 109(3) . 4_565 ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 4_565 4_565 ?
H22A C22 H22C 109.5 . . ?
H22A C22 H22C 47.4 . 4_565 ?
H22B C22 H22C 140.0 . 4_565 ?
H22B C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 4_565 4_565 ?
H22C C22 H22C 65.0 . 4_565 ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1901769'
loop_
_audit_author_name
_audit_author_address
'Jorge Pasan'
;University of La Laguna
Spain
;
_audit_update_record             
;
2019-05-22 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Cl2 Cu3 N6 O6'
_chemical_formula_sum            'C38 H28 Cl2 Cu3 N6 O6'
_chemical_formula_weight         926.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   10.5238(5)
_cell_length_b                   12.4082(10)
_cell_length_c                   18.1828(9)
_cell_angle_alpha                81.088(5)
_cell_angle_beta                 75.317(4)
_cell_angle_gamma                71.339(5)
_cell_volume                     2169.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    7719
_cell_measurement_theta_min      2.1570
_cell_measurement_theta_max      28.0150
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23526
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.74
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1268
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7465
_reflns_number_total             9795
_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_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         9795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.031
_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)+(0.0408P)²+1.8685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          
;The voids contain disordered solvent at partial occupancy. A
satisfactory disorder model for the solvent was not found, and therefore the
OLEX2 Solvent Mask routine (similar to PLATON/SQUEEZE) was used to mask out the
disordered density.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu3 Cu 0.87634(4) 0.60863(3) 0.64432(2) 0.02181(10) Uani 1 1 d . . . . .
Cu2 Cu 0.62464(4) 0.71755(3) 0.12119(2) 0.02290(10) Uani 1 1 d . . . . .
Cu1 Cu 0.79495(4) 0.68690(4) 0.36886(2) 0.03036(12) Uani 1 1 d . . . . .
Cl1 Cl 0.41939(8) 0.77361(8) 0.08625(5) 0.0324(2) Uani 1 1 d . . . . .
Cl2 Cl 1.07098(7) 0.54316(7) 0.69091(4) 0.02616(18) Uani 1 1 d . . . . .
O3 O 0.9509(2) 0.6553(2) 0.41968(12) 0.0286(5) Uani 1 1 d . . . . .
O2 O 0.9842(2) 0.6133(2) 0.53882(12) 0.0273(5) Uani 1 1 d . . . . .
O1 O 0.7262(2) 0.6110(2) 0.59375(11) 0.0260(5) Uani 1 1 d . . . . .
O6 O 0.8557(2) 0.73528(19) 0.25852(12) 0.0244(5) Uani 1 1 d . . . . .
O5 O 0.7792(2) 0.7539(2) 0.15185(12) 0.0265(5) Uani 1 1 d . . . . .
O4 O 0.5397(2) 0.7294(2) 0.23042(12) 0.0246(5) Uani 1 1 d . . . . .
N1 N 0.6954(3) 0.6464(2) 0.46830(14) 0.0254(6) Uani 1 1 d . . . . .
N2 N 0.6241(2) 0.7037(2) 0.34055(14) 0.0220(6) Uani 1 1 d . . . . .
N3 N 0.7019(2) 0.5270(2) 0.11685(14) 0.0238(6) Uani 1 1 d . . . . .
N4 N 0.7395(3) 0.7070(2) 0.01610(14) 0.0233(6) Uani 1 1 d . . . . .
N5 N 0.7471(2) 0.6070(2) 0.74589(14) 0.0212(6) Uani 1 1 d . . . . .
N6 N 0.8053(3) 0.7951(2) 0.66575(16) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.9108(3) 0.6330(3) 0.49017(17) 0.0239(7) Uani 1 1 d . . . . .
C2 C 0.7627(3) 0.6284(3) 0.52201(17) 0.0239(7) Uani 1 1 d . . . . .
C3 C 0.7668(3) 0.7387(3) 0.22320(17) 0.0215(7) Uani 1 1 d . . . . .
C4 C 0.6287(3) 0.7228(3) 0.26821(17) 0.0208(6) Uani 1 1 d . . . . .
C5 C 0.5580(3) 0.6507(3) 0.47218(17) 0.0235(7) Uani 1 1 d . . . . .
C6 C 0.4644(3) 0.6266(3) 0.53697(18) 0.0273(7) Uani 1 1 d . . . . .
H6 H 0.489717 0.606624 0.584971 0.033 Uiso 1 1 calc R . . . .
C7 C 0.3337(3) 0.6319(3) 0.53062(18) 0.0283(8) Uani 1 1 d . . . . .
H7 H 0.269212 0.616070 0.574714 0.034 Uiso 1 1 calc R . . . .
C8 C 0.2960(3) 0.6602(3) 0.46054(19) 0.0281(7) Uani 1 1 d . . . . .
H8 H 0.206618 0.662525 0.457104 0.034 Uiso 1 1 calc R . . . .
C9 C 0.3881(3) 0.6852(3) 0.39544(18) 0.0233(7) Uani 1 1 d . . . . .
H9 H 0.362112 0.704728 0.347610 0.028 Uiso 1 1 calc R . . . .
C10 C 0.5188(3) 0.6811(3) 0.40136(17) 0.0215(7) Uani 1 1 d . . . . .
C11 C 0.6845(3) 0.4396(3) 0.16648(19) 0.0269(7) Uani 1 1 d . . . . .
C12 C 0.7396(3) 0.3267(3) 0.1459(2) 0.0351(8) Uani 1 1 d . . . . .
H12 H 0.724875 0.265752 0.182388 0.042 Uiso 1 1 calc R . . . .
C13 C 0.8144(3) 0.3037(3) 0.0735(2) 0.0347(8) Uani 1 1 d . . . . .
H13 H 0.850617 0.227324 0.059452 0.042 Uiso 1 1 calc R . . . .
C14 C 0.8368(3) 0.3945(3) 0.0204(2) 0.0310(8) Uani 1 1 d . . . . .
C15 C 0.9209(3) 0.3780(3) -0.0551(2) 0.0352(9) Uani 1 1 d . . . . .
H15 H 0.958959 0.303112 -0.071758 0.042 Uiso 1 1 calc R . . . .
C16 C 0.9467(3) 0.4671(3) -0.10272(19) 0.0327(8) Uani 1 1 d . . . . .
H16 H 1.005491 0.453793 -0.151642 0.039 Uiso 1 1 calc R . . . .
C17 C 0.8873(3) 0.5797(3) -0.08073(18) 0.0279(8) Uani 1 1 d . . . . .
C18 C 0.9110(3) 0.6765(3) -0.12756(18) 0.0307(8) Uani 1 1 d . . . . .
H18 H 0.968634 0.667728 -0.177113 0.037 Uiso 1 1 calc R . . . .
C19 C 0.8519(3) 0.7812(3) -0.10198(18) 0.0313(8) Uani 1 1 d . . . . .
H19 H 0.869538 0.845732 -0.133402 0.038 Uiso 1 1 calc R . . . .
C20 C 0.7643(3) 0.7960(3) -0.02919(17) 0.0270(7) Uani 1 1 d . . . . .
C21 C 0.8000(3) 0.6002(3) -0.00751(17) 0.0236(7) Uani 1 1 d . . . . .
C22 C 0.7772(3) 0.5047(3) 0.04459(18) 0.0243(7) Uani 1 1 d . . . . .
C23 C 0.6048(3) 0.4625(3) 0.24617(19) 0.0324(8) Uani 1 1 d . . . . .
H23A H 0.666739 0.465389 0.277486 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.562639 0.401382 0.267746 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.532747 0.535703 0.245433 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.6966(4) 0.9119(3) -0.0001(2) 0.0351(8) Uani 1 1 d . . . . .
H24A H 0.598234 0.921773 0.019876 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.709048 0.970419 -0.041850 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.738156 0.919256 0.040659 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.7225(3) 0.5132(3) 0.78492(17) 0.0243(7) Uani 1 1 d . . . . .
C26 C 0.6316(3) 0.5190(3) 0.85784(18) 0.0291(8) Uani 1 1 d . . . . .
H26 H 0.617575 0.450929 0.885875 0.035 Uiso 1 1 calc R . . . .
C27 C 0.5652(3) 0.6203(3) 0.88742(18) 0.0302(8) Uani 1 1 d . . . . .
H27 H 0.504671 0.623600 0.936204 0.036 Uiso 1 1 calc R . . . .
C28 C 0.5855(3) 0.7215(3) 0.84601(18) 0.0285(8) Uani 1 1 d . . . . .
C29 C 0.5171(4) 0.8326(4) 0.8729(2) 0.0390(9) Uani 1 1 d . . . . .
H29 H 0.452519 0.840375 0.920399 0.047 Uiso 1 1 calc R . . . .
C30 C 0.5433(4) 0.9258(4) 0.8318(2) 0.0416(10) Uani 1 1 d . . . . .
H30 H 0.496059 0.998738 0.850356 0.050 Uiso 1 1 calc R . . . .
C31 C 0.6414(4) 0.9169(3) 0.7602(2) 0.0341(8) Uani 1 1 d . . . . .
C32 C 0.6742(4) 1.0117(4) 0.7164(2) 0.0494(11) Uani 1 1 d . . . . .
H32 H 0.629531 1.086389 0.732598 0.059 Uiso 1 1 calc R . . . .
C33 C 0.7715(5) 0.9945(4) 0.6503(3) 0.0564(12) Uani 1 1 d . . . . .
H33 H 0.794111 1.058235 0.620212 0.068 Uiso 1 1 calc R . . . .
C34 C 0.8382(4) 0.8860(3) 0.6259(2) 0.0447(10) Uani 1 1 d . . . . .
C35 C 0.7093(3) 0.8111(3) 0.73211(18) 0.0274(7) Uani 1 1 d . . . . .
C36 C 0.6799(3) 0.7098(3) 0.77493(17) 0.0257(7) Uani 1 1 d . . . . .
C37 C 0.7936(3) 0.4021(3) 0.74987(19) 0.0306(8) Uani 1 1 d . . . . .
H37A H 0.788573 0.411969 0.696045 0.046 Uiso 1 1 calc GR . . . .
H37B H 0.748597 0.344777 0.776821 0.046 Uiso 1 1 calc GR . . . .
H37C H 0.890048 0.376847 0.753779 0.046 Uiso 1 1 calc GR . . . .
C38 C 0.9484(5) 0.8664(4) 0.5544(3) 0.0682(16) Uani 1 1 d . . . . .
H38A H 1.008716 0.787864 0.557564 0.102 Uiso 1 1 calc GR . . . .
H38B H 1.002387 0.919725 0.548562 0.102 Uiso 1 1 calc GR . . . .
H38C H 0.906202 0.878686 0.510394 0.102 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
Cu3 Cl2 2.2747(8) . ?
Cu3 O2 1.969(2) . ?
Cu3 O1 2.010(2) . ?
Cu3 N5 1.998(2) . ?
Cu3 N6 2.256(3) . ?
Cu2 Cl1 2.2695(9) . ?
Cu2 O5 2.041(2) . ?
Cu2 O4 1.968(2) . ?
Cu2 N3 2.248(3) . ?
Cu2 N4 1.984(2) . ?
Cu1 O3 1.986(2) . ?
Cu1 O6 2.004(2) . ?
Cu1 N1 1.928(2) . ?
Cu1 N2 1.934(2) . ?
O3 C1 1.260(3) . ?
O2 C1 1.263(4) . ?
O1 C2 1.268(3) . ?
O6 C3 1.249(4) . ?
O5 C3 1.261(3) . ?
O4 C4 1.272(4) . ?
N1 C2 1.299(4) . ?
N1 C5 1.413(4) . ?
N2 C4 1.291(4) . ?
N2 C10 1.418(4) . ?
N3 C11 1.328(4) . ?
N3 C22 1.369(4) . ?
N4 C20 1.328(4) . ?
N4 C21 1.357(4) . ?
N5 C25 1.330(4) . ?
N5 C36 1.359(4) . ?
N6 C34 1.336(5) . ?
N6 C35 1.358(4) . ?
C1 C2 1.536(4) . ?
C3 C4 1.533(4) . ?
C5 C6 1.392(4) . ?
C5 C10 1.411(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C11 C12 1.405(5) . ?
C11 C23 1.498(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.405(5) . ?
C14 C15 1.437(5) . ?
C14 C22 1.398(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.350(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.411(5) . ?
C17 C18 1.413(5) . ?
C17 C21 1.420(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.347(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.408(4) . ?
C20 C24 1.498(5) . ?
C21 C22 1.442(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.422(4) . ?
C25 C37 1.496(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.348(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.409(5) . ?
C28 C29 1.433(5) . ?
C28 C36 1.412(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.343(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.436(5) . ?
C31 C32 1.402(5) . ?
C31 C35 1.386(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.362(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(6) . ?
C34 C38 1.499(5) . ?
C35 C36 1.451(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 Cu3 Cl2 91.38(6) . . ?
O2 Cu3 O1 83.60(8) . . ?
O2 Cu3 N5 173.03(9) . . ?
O2 Cu3 N6 100.95(10) . . ?
O1 Cu3 Cl2 160.35(7) . . ?
O1 Cu3 N6 97.53(10) . . ?
N5 Cu3 Cl2 95.47(7) . . ?
N5 Cu3 O1 89.49(9) . . ?
N5 Cu3 N6 78.94(10) . . ?
N6 Cu3 Cl2 102.07(8) . . ?
O5 Cu2 Cl1 151.07(7) . . ?
O5 Cu2 N3 102.96(9) . . ?
O4 Cu2 Cl1 93.49(6) . . ?
O4 Cu2 O5 82.70(8) . . ?
O4 Cu2 N3 100.67(9) . . ?
O4 Cu2 N4 169.95(9) . . ?
N3 Cu2 Cl1 105.93(7) . . ?
N4 Cu2 Cl1 95.98(8) . . ?
N4 Cu2 O5 87.38(9) . . ?
N4 Cu2 N3 79.93(10) . . ?
O3 Cu1 O6 108.80(8) . . ?
N1 Cu1 O3 84.89(10) . . ?
N1 Cu1 O6 166.31(10) . . ?
N1 Cu1 N2 82.60(10) . . ?
N2 Cu1 O3 167.35(9) . . ?
N2 Cu1 O6 83.73(9) . . ?
C1 O3 Cu1 109.29(18) . . ?
C1 O2 Cu3 112.45(19) . . ?
C2 O1 Cu3 110.48(18) . . ?
C3 O6 Cu1 109.68(18) . . ?
C3 O5 Cu2 110.45(18) . . ?
C4 O4 Cu2 110.80(18) . . ?
C2 N1 Cu1 114.1(2) . . ?
C2 N1 C5 130.4(3) . . ?
C5 N1 Cu1 115.17(19) . . ?
C4 N2 Cu1 114.55(19) . . ?
C4 N2 C10 130.2(3) . . ?
C10 N2 Cu1 114.83(19) . . ?
C11 N3 Cu2 133.9(2) . . ?
C11 N3 C22 118.4(3) . . ?
C22 N3 Cu2 107.6(2) . . ?
C20 N4 Cu2 124.0(2) . . ?
C20 N4 C21 119.8(3) . . ?
C21 N4 Cu2 116.1(2) . . ?
C25 N5 Cu3 124.2(2) . . ?
C25 N5 C36 119.3(3) . . ?
C36 N5 Cu3 116.5(2) . . ?
C34 N6 Cu3 132.4(2) . . ?
C34 N6 C35 118.5(3) . . ?
C35 N6 Cu3 109.1(2) . . ?
O3 C1 O2 124.9(3) . . ?
O3 C1 C2 119.6(3) . . ?
O2 C1 C2 115.5(3) . . ?
O1 C2 N1 131.5(3) . . ?
O1 C2 C1 116.8(3) . . ?
N1 C2 C1 111.7(3) . . ?
O6 C3 O5 125.9(3) . . ?
O6 C3 C4 119.1(3) . . ?
O5 C3 C4 115.0(3) . . ?
O4 C4 N2 130.7(3) . . ?
O4 C4 C3 117.3(3) . . ?
N2 C4 C3 112.0(3) . . ?
C6 C5 N1 126.5(3) . . ?
C6 C5 C10 119.8(3) . . ?
C10 C5 N1 113.7(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C5 C10 N2 113.6(3) . . ?
C9 C10 N2 125.8(3) . . ?
C9 C10 C5 120.5(3) . . ?
N3 C11 C12 121.4(3) . . ?
N3 C11 C23 119.1(3) . . ?
C12 C11 C23 119.5(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 123.0(3) . . ?
C22 C14 C13 117.2(3) . . ?
C22 C14 C15 119.8(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 123.6(3) . . ?
C16 C17 C21 120.0(3) . . ?
C18 C17 C21 116.4(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
N4 C20 C19 120.7(3) . . ?
N4 C20 C24 117.8(3) . . ?
C19 C20 C24 121.5(3) . . ?
N4 C21 C17 122.2(3) . . ?
N4 C21 C22 118.5(3) . . ?
C17 C21 C22 119.2(3) . . ?
N3 C22 C14 123.3(3) . . ?
N3 C22 C21 117.6(3) . . ?
C14 C22 C21 119.0(3) . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
C11 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 120.7(3) . . ?
N5 C25 C37 118.0(3) . . ?
C26 C25 C37 121.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 123.4(3) . . ?
C27 C28 C36 116.8(3) . . ?
C36 C28 C29 119.8(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.1(4) . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 122.9(4) . . ?
C35 C31 C30 119.9(3) . . ?
C35 C31 C32 117.2(3) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.7(4) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.5(4) . . ?
C34 C33 H33 119.2 . . ?
N6 C34 C33 120.5(4) . . ?
N6 C34 C38 117.8(3) . . ?
C33 C34 C38 121.7(4) . . ?
N6 C35 C31 123.6(3) . . ?
N6 C35 C36 116.7(3) . . ?
C31 C35 C36 119.7(3) . . ?
N5 C36 C28 122.7(3) . . ?
N5 C36 C35 118.6(3) . . ?
C28 C36 C35 118.7(3) . . ?
C25 C37 H37A 109.5 . . ?
C25 C37 H37B 109.5 . . ?
C25 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 0.620 0.000 -0.620 579.9 167.0 'DMSO, DMF'

_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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 1901771'
loop_
_audit_author_name
_audit_author_address
'Jorge Pasan'
;University of La Laguna
Spain
;
_audit_update_record             
;
2019-05-22 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H28 Cu3 N12 O6'
_chemical_formula_sum            'C42 H28 Cu3 N12 O6'
_chemical_formula_weight         987.38
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   18.7715(5)
_cell_length_b                   13.3743(3)
_cell_length_c                   15.2660(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3832.62(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    11895
_cell_measurement_theta_min      1.8740
_cell_measurement_theta_max      28.0590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24439
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.603
_diffrn_reflns_theta_min         1.870
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1268
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.837
_reflns_number_gt                7861
_reflns_number_total             8667
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.202(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8667
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.027
_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)+(0.0574P)²+1.1581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0906
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.798(14)
 0.202(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33)
3.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.60506(3) 0.76611(4) 0.50672(4) 0.01758(13) Uani 1 1 d . . . . .
Cu2 Cu 0.51375(3) 0.70534(4) 0.19143(4) 0.01807(13) Uani 1 1 d . . . . .
Cu3 Cu 0.73282(3) 0.76071(4) 0.81025(3) 0.01666(13) Uani 1 1 d . . . . .
O1 O 0.69566(17) 0.6571(2) 0.72265(19) 0.0170(7) Uani 1 1 d . . . . .
O2 O 0.6949(2) 0.8546(3) 0.7247(2) 0.0226(8) Uani 1 1 d . . . . .
O3 O 0.64255(19) 0.8616(2) 0.59472(19) 0.0193(7) Uani 1 1 d . . . . .
O4 O 0.56244(19) 0.6255(2) 0.28386(19) 0.0209(7) Uani 1 1 d . . . . .
O5 O 0.54594(19) 0.8211(2) 0.2660(2) 0.0215(7) Uani 1 1 d . . . . .
O6 O 0.58648(18) 0.8490(2) 0.4017(2) 0.0183(7) Uani 1 1 d . . . . .
N1 N 0.6391(2) 0.6653(3) 0.5867(2) 0.0147(7) Uani 1 1 d . . . . .
N2 N 0.5971(2) 0.6548(3) 0.4279(2) 0.0162(8) Uani 1 1 d . . . . .
N3 N 0.5326(2) 0.6068(3) 0.0931(2) 0.0168(8) Uani 1 1 d . . . . .
N4 N 0.4933(2) 0.7973(3) 0.0910(3) 0.0182(8) Uani 1 1 d . . . . .
N5 N 0.7476(2) 0.6605(3) 0.9054(2) 0.0166(8) Uani 1 1 d . . . . .
N6 N 0.7132(2) 0.8547(3) 0.9138(2) 0.0188(8) Uani 1 1 d . . . . .
N7 N 0.4126(2) 0.6881(4) 0.2534(3) 0.0295(10) Uani 1 1 d . . . . .
N8 N 0.3021(3) 0.6992(5) 0.3379(4) 0.0551(16) Uani 1 1 d . . . . .
N9 N 0.2876(4) 0.7426(4) 0.4933(5) 0.068(2) Uani 1 1 d . . . . .
N10 N 0.8411(2) 0.7676(4) 0.7677(3) 0.0295(10) Uani 1 1 d . . . . .
N11 N 0.9239(3) 0.6607(4) 0.6850(4) 0.0428(12) Uani 1 1 d . . . . .
N12 N 0.9934(3) 0.7061(4) 0.5563(3) 0.0309(11) Uani 1 1 d . . . . .
C1 C 0.6683(3) 0.8148(3) 0.6582(3) 0.0168(9) Uani 1 1 d . . . . .
C2 C 0.6687(3) 0.7003(3) 0.6570(3) 0.0142(8) Uani 1 1 d . . . . .
C3 C 0.5760(3) 0.6792(4) 0.3496(3) 0.0169(9) Uani 1 1 d . . . . .
C4 C 0.5682(3) 0.7924(3) 0.3395(3) 0.0152(9) Uani 1 1 d . . . . .
C5 C 0.6350(2) 0.5670(3) 0.5539(3) 0.0152(8) Uani 1 1 d . . . . .
C6 C 0.6503(2) 0.4798(3) 0.5999(3) 0.0175(9) Uani 1 1 d . . . . .
H6 H 0.664602 0.482969 0.658118 0.021 Uiso 1 1 calc R . . . .
C7 C 0.6441(2) 0.3882(3) 0.5583(3) 0.0175(9) Uani 1 1 d . . . . .
H7 H 0.653096 0.329726 0.589308 0.021 Uiso 1 1 calc R . . . .
C8 C 0.6244(2) 0.3831(3) 0.4705(3) 0.0183(9) Uani 1 1 d . . . . .
H8 H 0.622296 0.321332 0.442609 0.022 Uiso 1 1 calc R . . . .
C9 C 0.6079(2) 0.4692(3) 0.4243(3) 0.0170(9) Uani 1 1 d . . . . .
H9 H 0.593748 0.465150 0.366060 0.020 Uiso 1 1 calc R . . . .
C10 C 0.6125(2) 0.5612(3) 0.4651(3) 0.0149(8) Uani 1 1 d . . . . .
C11 C 0.5446(3) 0.5082(4) 0.0954(3) 0.0208(10) Uani 1 1 d . . . . .
C12 C 0.5699(3) 0.4583(4) 0.0199(4) 0.0281(11) Uani 1 1 d . . . . .
H12 H 0.579891 0.390267 0.022665 0.034 Uiso 1 1 calc R . . . .
C13 C 0.5799(3) 0.5083(4) -0.0565(4) 0.0285(11) Uani 1 1 d . . . . .
H13 H 0.597367 0.474943 -0.105502 0.034 Uiso 1 1 calc R . . . .
C14 C 0.5636(3) 0.6112(4) -0.0612(3) 0.0226(10) Uani 1 1 d . . . . .
C15 C 0.5665(3) 0.6672(4) -0.1397(3) 0.0275(12) Uani 1 1 d . . . . .
H15 H 0.583937 0.637612 -0.190429 0.033 Uiso 1 1 calc R . . . .
C16 C 0.5440(3) 0.7639(4) -0.1419(3) 0.0289(12) Uani 1 1 d . . . . .
H16 H 0.545042 0.798956 -0.194486 0.035 Uiso 1 1 calc R . . . .
C17 C 0.5189(3) 0.8122(4) -0.0645(3) 0.0240(11) Uani 1 1 d . . . . .
C18 C 0.4918(3) 0.9099(4) -0.0624(3) 0.0293(12) Uani 1 1 d . . . . .
H18 H 0.491695 0.948793 -0.112912 0.035 Uiso 1 1 calc R . . . .
C19 C 0.4659(3) 0.9474(4) 0.0136(4) 0.0294(11) Uani 1 1 d . . . . .
H19 H 0.447505 1.012003 0.014750 0.035 Uiso 1 1 calc R . . . .
C20 C 0.4664(3) 0.8899(4) 0.0911(3) 0.0248(11) Uani 1 1 d . . . . .
C21 C 0.5184(2) 0.7592(4) 0.0145(3) 0.0176(10) Uani 1 1 d . . . . .
C22 C 0.5407(2) 0.6566(4) 0.0163(3) 0.0178(9) Uani 1 1 d . . . . .
C23 C 0.5288(3) 0.4510(4) 0.1756(3) 0.0284(12) Uani 1 1 d . . . . .
H23A H 0.572551 0.435256 0.205192 0.043 Uiso 1 1 calc GR . . . .
H23B H 0.504555 0.390268 0.160454 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.499138 0.490316 0.213543 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.4364(3) 0.9324(4) 0.1736(4) 0.0368(14) Uani 1 1 d . . . . .
H24A H 0.421992 0.878947 0.211615 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.395919 0.973401 0.159943 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.472017 0.972193 0.202231 0.055 Uiso 1 1 calc GR . . . .
C25 C 0.7722(3) 0.5667(4) 0.9006(3) 0.0219(10) Uani 1 1 d . . . . .
C26 C 0.7733(3) 0.5059(4) 0.9756(3) 0.0255(11) Uani 1 1 d . . . . .
H26 H 0.790173 0.440667 0.971139 0.031 Uiso 1 1 calc R . . . .
C27 C 0.7504(3) 0.5401(4) 1.0543(3) 0.0292(12) Uani 1 1 d . . . . .
H27 H 0.750363 0.498377 1.102988 0.035 Uiso 1 1 calc R . . . .
C28 C 0.7267(3) 0.6393(4) 1.0613(3) 0.0217(10) Uani 1 1 d . . . . .
C29 C 0.7047(3) 0.6841(4) 1.1423(3) 0.0290(12) Uani 1 1 d . . . . .
H29 H 0.705136 0.646318 1.193461 0.035 Uiso 1 1 calc R . . . .
C30 C 0.6834(3) 0.7799(4) 1.1450(3) 0.0280(12) Uani 1 1 d . . . . .
H30 H 0.668251 0.806970 1.197952 0.034 Uiso 1 1 calc R . . . .
C31 C 0.6834(3) 0.8414(4) 1.0682(3) 0.0222(10) Uani 1 1 d . . . . .
C32 C 0.6669(3) 0.9436(4) 1.0683(3) 0.0296(12) Uani 1 1 d . . . . .
H32 H 0.648954 0.973383 1.118694 0.036 Uiso 1 1 calc R . . . .
C33 C 0.6770(3) 0.9987(4) 0.9957(3) 0.0288(11) Uani 1 1 d . . . . .
H33 H 0.667250 1.066834 0.996710 0.035 Uiso 1 1 calc R . . . .
C34 C 0.7025(3) 0.9536(4) 0.9175(3) 0.0244(10) Uani 1 1 d . . . . .
C35 C 0.7059(2) 0.8004(4) 0.9881(3) 0.0174(9) Uani 1 1 d . . . . .
C36 C 0.7260(2) 0.6970(4) 0.9844(3) 0.0171(10) Uani 1 1 d . . . . .
C37 C 0.7993(3) 0.5249(4) 0.8162(3) 0.0258(10) Uani 1 1 d . . . . .
H37A H 0.794450 0.574117 0.770843 0.039 Uiso 1 1 calc GR . . . .
H37B H 0.772217 0.466492 0.800969 0.039 Uiso 1 1 calc GR . . . .
H37C H 0.848564 0.507119 0.822539 0.039 Uiso 1 1 calc GR . . . .
C38 C 0.7207(3) 1.0180(4) 0.8409(3) 0.0316(13) Uani 1 1 d . . . . .
H38A H 0.758099 0.987021 0.807632 0.047 Uiso 1 1 calc GR . . . .
H38B H 0.736429 1.082230 0.861278 0.047 Uiso 1 1 calc GR . . . .
H38C H 0.679420 1.026166 0.804544 0.047 Uiso 1 1 calc GR . . . .
C39 C 0.3630(3) 0.6952(4) 0.2963(3) 0.0285(11) Uani 1 1 d . . . . .
C40 C 0.2981(4) 0.7224(4) 0.4203(5) 0.0434(17) Uani 1 1 d . . . . .
C41 C 0.8803(3) 0.7216(4) 0.7255(4) 0.0286(12) Uani 1 1 d . . . . .
C42 C 0.9592(3) 0.6892(4) 0.6157(4) 0.0280(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.983(3) . ?
Cu1 O6 1.980(3) . ?
Cu1 N1 1.928(4) . ?
Cu1 N2 1.920(4) . ?
Cu1 N12 2.259(5) 3_465 ?
Cu2 O4 1.992(3) . ?
Cu2 O5 2.014(3) . ?
Cu2 N3 2.029(4) . ?
Cu2 N4 2.002(4) . ?
Cu2 N7 2.133(5) . ?
Cu3 O1 2.049(3) . ?
Cu3 O2 1.947(3) . ?
Cu3 N5 1.996(4) . ?
Cu3 N6 2.052(4) . ?
Cu3 N10 2.137(5) . ?
O1 C2 1.263(5) . ?
O2 C1 1.249(5) . ?
O3 C1 1.251(6) . ?
O4 C3 1.261(5) . ?
O5 C4 1.258(5) . ?
O6 C4 1.261(5) . ?
N1 C2 1.297(6) . ?
N1 C5 1.408(6) . ?
N2 C3 1.300(6) . ?
N2 C10 1.405(6) . ?
N3 C11 1.338(6) . ?
N3 C22 1.357(6) . ?
N4 C20 1.338(7) . ?
N4 C21 1.359(6) . ?
N5 C25 1.339(6) . ?
N5 C36 1.363(6) . ?
N6 C34 1.339(7) . ?
N6 C35 1.355(6) . ?
N7 C39 1.143(7) . ?
N8 C39 1.310(8) . ?
N8 C40 1.296(9) . ?
N9 C40 1.164(10) . ?
N10 C41 1.155(7) . ?
N11 C41 1.309(7) . ?
N11 C42 1.306(7) . ?
N12 C42 1.134(7) . ?
C1 C2 1.531(6) . ?
C3 C4 1.529(6) . ?
C5 C6 1.391(6) . ?
C5 C10 1.422(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(6) . ?
C11 C12 1.414(7) . ?
C11 C23 1.474(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.358(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.412(8) . ?
C14 C15 1.415(7) . ?
C14 C22 1.397(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.427(7) . ?
C17 C18 1.402(8) . ?
C17 C21 1.399(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.355(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.411(7) . ?
C20 C24 1.491(7) . ?
C21 C22 1.434(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.404(7) . ?
C25 C37 1.494(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.356(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.403(8) . ?
C28 C29 1.435(7) . ?
C28 C36 1.405(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.344(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.432(7) . ?
C31 C32 1.402(8) . ?
C31 C35 1.405(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.344(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.421(7) . ?
C34 C38 1.492(7) . ?
C35 C36 1.434(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 N12 89.80(17) . 3_465 ?
O6 Cu1 O3 104.49(12) . . ?
O6 Cu1 N12 90.90(16) . 3_465 ?
N1 Cu1 O3 84.49(14) . . ?
N1 Cu1 O6 164.29(15) . . ?
N1 Cu1 N12 102.15(17) . 3_465 ?
N2 Cu1 O3 162.13(16) . . ?
N2 Cu1 O6 85.02(14) . . ?
N2 Cu1 N1 83.12(15) . . ?
N2 Cu1 N12 105.36(18) . 3_465 ?
O4 Cu2 O5 82.78(13) . . ?
O4 Cu2 N3 95.48(14) . . ?
O4 Cu2 N4 163.69(16) . . ?
O4 Cu2 N7 92.07(16) . . ?
O5 Cu2 N3 149.88(15) . . ?
O5 Cu2 N7 95.73(16) . . ?
N3 Cu2 N7 114.39(17) . . ?
N4 Cu2 O5 91.06(15) . . ?
N4 Cu2 N3 82.29(17) . . ?
N4 Cu2 N7 103.60(17) . . ?
O1 Cu3 N6 148.87(15) . . ?
O1 Cu3 N10 98.91(15) . . ?
O2 Cu3 O1 82.74(13) . . ?
O2 Cu3 N5 166.48(16) . . ?
O2 Cu3 N6 93.22(14) . . ?
O2 Cu3 N10 96.67(18) . . ?
N5 Cu3 O1 93.90(14) . . ?
N5 Cu3 N6 82.88(17) . . ?
N5 Cu3 N10 96.79(18) . . ?
N6 Cu3 N10 112.22(17) . . ?
C2 O1 Cu3 110.1(3) . . ?
C1 O2 Cu3 114.6(3) . . ?
C1 O3 Cu1 109.8(3) . . ?
C3 O4 Cu2 110.6(3) . . ?
C4 O5 Cu2 111.7(3) . . ?
C4 O6 Cu1 108.7(3) . . ?
C2 N1 Cu1 114.4(3) . . ?
C2 N1 C5 130.9(4) . . ?
C5 N1 Cu1 114.2(3) . . ?
C3 N2 Cu1 113.9(3) . . ?
C3 N2 C10 131.2(4) . . ?
C10 N2 Cu1 114.9(3) . . ?
C11 N3 Cu2 130.5(3) . . ?
C11 N3 C22 119.2(4) . . ?
C22 N3 Cu2 109.9(3) . . ?
C20 N4 Cu2 129.8(3) . . ?
C20 N4 C21 118.6(4) . . ?
C21 N4 Cu2 111.2(3) . . ?
C25 N5 Cu3 129.6(3) . . ?
C25 N5 C36 119.1(4) . . ?
C36 N5 Cu3 111.2(3) . . ?
C34 N6 Cu3 131.7(3) . . ?
C34 N6 C35 118.6(4) . . ?
C35 N6 Cu3 109.5(3) . . ?
C39 N7 Cu2 166.0(5) . . ?
C40 N8 C39 122.0(6) . . ?
C41 N10 Cu3 138.7(4) . . ?
C42 N11 C41 121.2(5) . . ?
C42 N12 Cu1 145.7(5) . 3_565 ?
O2 C1 O3 124.8(4) . . ?
O2 C1 C2 115.7(4) . . ?
O3 C1 C2 119.6(4) . . ?
O1 C2 N1 131.5(4) . . ?
O1 C2 C1 116.8(4) . . ?
N1 C2 C1 111.7(4) . . ?
O4 C3 N2 130.5(4) . . ?
O4 C3 C4 117.7(4) . . ?
N2 C3 C4 111.8(4) . . ?
O5 C4 O6 125.4(4) . . ?
O5 C4 C3 115.0(4) . . ?
O6 C4 C3 119.5(4) . . ?
N1 C5 C10 114.0(4) . . ?
C6 C5 N1 126.3(4) . . ?
C6 C5 C10 119.7(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C5 113.5(4) . . ?
C9 C10 N2 126.7(4) . . ?
C9 C10 C5 119.8(4) . . ?
N3 C11 C12 120.0(4) . . ?
N3 C11 C23 120.0(4) . . ?
C12 C11 C23 120.0(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(5) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 123.4(5) . . ?
C22 C14 C13 116.6(5) . . ?
C22 C14 C15 119.9(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 124.1(5) . . ?
C21 C17 C16 119.1(5) . . ?
C21 C17 C18 116.8(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(5) . . ?
C20 C19 H19 119.5 . . ?
N4 C20 C19 120.4(5) . . ?
N4 C20 C24 119.8(4) . . ?
C19 C20 C24 119.8(5) . . ?
N4 C21 C17 123.6(5) . . ?
N4 C21 C22 116.3(4) . . ?
C17 C21 C22 120.0(4) . . ?
N3 C22 C14 123.5(4) . . ?
N3 C22 C21 117.0(4) . . ?
C14 C22 C21 119.3(4) . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
C11 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 120.2(5) . . ?
N5 C25 C37 121.0(4) . . ?
C26 C25 C37 118.8(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 C29 123.5(4) . . ?
C27 C28 C36 117.3(4) . . ?
C36 C28 C29 119.2(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.5(4) . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 124.0(5) . . ?
C32 C31 C35 116.6(5) . . ?
C35 C31 C30 119.2(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
N6 C34 C33 120.4(5) . . ?
N6 C34 C38 120.1(4) . . ?
C33 C34 C38 119.4(5) . . ?
N6 C35 C31 123.4(5) . . ?
N6 C35 C36 117.2(4) . . ?
C31 C35 C36 119.4(4) . . ?
N5 C36 C28 122.6(4) . . ?
N5 C36 C35 117.3(4) . . ?
C28 C36 C35 119.9(4) . . ?
C25 C37 H37A 109.5 . . ?
C25 C37 H37B 109.5 . . ?
C25 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C39 N8 173.4(6) . . ?
N9 C40 N8 173.5(9) . . ?
N10 C41 N11 173.0(6) . . ?
N12 C42 N11 173.7(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.798(14)
2 0.202(14)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1901770'
loop_
_audit_author_name
_audit_author_address
'Jorge Pasan'
;University of La Laguna
Spain
;
_audit_update_record             
;
2019-05-22 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Br2 Cu3 N6 O6'
_chemical_formula_sum            'C38 H28 Br2 Cu3 N6 O6'
_chemical_formula_weight         1015.10
_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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.5542(7)
_cell_length_b                   12.6440(12)
_cell_length_c                   18.2708(10)
_cell_angle_alpha                80.961(6)
_cell_angle_beta                 75.904(5)
_cell_angle_gamma                70.354(7)
_cell_volume                     2219.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    6719
_cell_measurement_theta_min      3.6930
_cell_measurement_theta_max      73.7470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.173
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.3261
_exptl_crystal_size_mid          0.0556
_exptl_crystal_size_min          0.0302
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15616
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.403
_diffrn_reflns_theta_max         67.403
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2977
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6889
_reflns_number_total             7972
_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_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'SHELXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+1.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1029
_refine_special_details          
;The voids contain disordered solvent at partial occupancy. A
satisfactory disorder model for the solvent was not found, and therefore the
OLEX2 Solvent Mask routine (similar to PLATON/SQUEEZE) was used to mask out the
disordered density.,SQUEEZE
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.9083(3) 0.1327(3) 0.99023(16) 0.0254(6) Uani 1 1 d . . . . .
C2 C 0.7609(3) 0.1289(3) 1.02165(16) 0.0258(6) Uani 1 1 d . . . . .
C3 C 0.6240(3) 0.2246(2) 0.76882(15) 0.0225(6) Uani 1 1 d . . . . .
C4 C 0.7614(3) 0.2391(2) 0.72418(15) 0.0237(6) Uani 1 1 d . . . . .
C5 C 0.5568(3) 0.1509(2) 0.97113(16) 0.0250(6) Uani 1 1 d . . . . .
C6 C 0.4654(3) 0.1247(3) 1.03457(16) 0.0287(6) Uani 1 1 d . . . . .
H6 H 0.491221 0.103591 1.081225 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3351(3) 0.1305(3) 1.02745(17) 0.0307(6) Uani 1 1 d . . . . .
H7 H 0.273323 0.113567 1.069766 0.037 Uiso 1 1 calc R . . . .
C8 C 0.2959(3) 0.1613(3) 0.95807(18) 0.0310(7) Uani 1 1 d . . . . .
H8 H 0.208428 0.164324 0.954360 0.037 Uiso 1 1 calc R . . . .
C9 C 0.3855(3) 0.1875(3) 0.89425(16) 0.0264(6) Uani 1 1 d . . . . .
H9 H 0.358735 0.207630 0.847815 0.032 Uiso 1 1 calc R . . . .
C10 C 0.5162(3) 0.1833(2) 0.90035(15) 0.0240(6) Uani 1 1 d . . . . .
C11 C 0.6758(3) -0.0565(3) 0.66912(17) 0.0291(6) Uani 1 1 d . . . . .
C12 C 0.7345(3) -0.1699(3) 0.6496(2) 0.0348(7) Uani 1 1 d . . . . .
H12 H 0.720585 -0.228425 0.685002 0.042 Uiso 1 1 calc R . . . .
C13 C 0.8116(3) -0.1927(3) 0.5784(2) 0.0379(7) Uani 1 1 d . . . . .
H13 H 0.849815 -0.266723 0.565340 0.046 Uiso 1 1 calc R . . . .
C14 C 0.8327(3) -0.1039(3) 0.52520(18) 0.0299(6) Uani 1 1 d . . . . .
C15 C 0.9196(3) -0.1215(3) 0.45188(19) 0.0375(8) Uani 1 1 d . . . . .
H15 H 0.959800 -0.194318 0.436674 0.045 Uiso 1 1 calc R . . . .
C16 C 0.9440(3) -0.0345(3) 0.40456(18) 0.0352(7) Uani 1 1 d . . . . .
H16 H 1.001938 -0.048229 0.357419 0.042 Uiso 1 1 calc R . . . .
C17 C 0.8828(3) 0.0779(3) 0.42540(16) 0.0297(7) Uani 1 1 d . . . . .
C18 C 0.9071(3) 0.1722(3) 0.37922(16) 0.0348(7) Uani 1 1 d . . . . .
H18 H 0.965064 0.162584 0.331790 0.042 Uiso 1 1 calc R . . . .
C19 C 0.8462(3) 0.2773(3) 0.40361(16) 0.0325(7) Uani 1 1 d . . . . .
H19 H 0.862707 0.339229 0.372794 0.039 Uiso 1 1 calc R . . . .
C20 C 0.7583(3) 0.2928(3) 0.47538(16) 0.0284(6) Uani 1 1 d . . . . .
C21 C 0.7942(3) 0.0988(3) 0.49711(16) 0.0254(6) Uani 1 1 d . . . . .
C22 C 0.7718(3) 0.0047(3) 0.54863(16) 0.0264(6) Uani 1 1 d . . . . .
C23 C 0.5924(3) -0.0326(3) 0.74675(17) 0.0330(7) Uani 1 1 d . . . . .
H23A H 0.650298 -0.028486 0.778682 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.552746 -0.091819 0.767204 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.520412 0.037859 0.744319 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.6909(3) 0.4068(3) 0.50367(18) 0.0339(7) Uani 1 1 d . . . . .
H24A H 0.593778 0.419181 0.520128 0.051 Uiso 1 1 calc GR . . . .
H24B H 0.706919 0.462850 0.463739 0.051 Uiso 1 1 calc GR . . . .
H24C H 0.728386 0.411838 0.545403 0.051 Uiso 1 1 calc GR . . . .
C25 C 0.7251(3) 0.0206(3) 1.28341(16) 0.0259(6) Uani 1 1 d . . . . .
C26 C 0.6362(3) 0.0272(3) 1.35520(17) 0.0291(6) Uani 1 1 d . . . . .
H26 H 0.624004 -0.038102 1.383006 0.035 Uiso 1 1 calc R . . . .
C27 C 0.5682(3) 0.1290(3) 1.38391(16) 0.0319(7) Uani 1 1 d . . . . .
H27 H 0.509752 0.133133 1.431281 0.038 Uiso 1 1 calc R . . . .
C28 C 0.5866(3) 0.2277(3) 1.34179(17) 0.0295(6) Uani 1 1 d . . . . .
C29 C 0.5174(3) 0.3384(3) 1.36743(18) 0.0363(7) Uani 1 1 d . . . . .
H29 H 0.454639 0.346844 1.413382 0.044 Uiso 1 1 calc R . . . .
C30 C 0.5417(4) 0.4300(3) 1.3263(2) 0.0404(8) Uani 1 1 d . . . . .
H30 H 0.494437 0.500854 1.343728 0.048 Uiso 1 1 calc R . . . .
C31 C 0.6398(3) 0.4197(3) 1.25582(18) 0.0343(7) Uani 1 1 d . . . . .
C32 C 0.6716(4) 0.5125(3) 1.2110(2) 0.0431(8) Uani 1 1 d . . . . .
H32 H 0.628043 0.584985 1.226475 0.052 Uiso 1 1 calc R . . . .
C33 C 0.7666(4) 0.4952(3) 1.1449(2) 0.0467(9) Uani 1 1 d . . . . .
H33 H 0.787552 0.556191 1.114999 0.056 Uiso 1 1 calc R . . . .
C34 C 0.8332(4) 0.3856(3) 1.1216(2) 0.0387(8) Uani 1 1 d . . . . .
C35 C 0.7083(3) 0.3135(3) 1.22845(17) 0.0276(6) Uani 1 1 d . . . . .
C36 C 0.6802(3) 0.2153(3) 1.27181(16) 0.0246(6) Uani 1 1 d . . . . .
C37 C 0.7972(3) -0.0896(3) 1.24983(18) 0.0321(7) Uani 1 1 d . . . . .
H37A H 0.788354 -0.081820 1.198038 0.048 Uiso 1 1 calc GR . . . .
H37B H 0.756932 -0.145356 1.277856 0.048 Uiso 1 1 calc GR . . . .
H37C H 0.892765 -0.112613 1.251988 0.048 Uiso 1 1 calc GR . . . .
C38 C 0.9411(5) 0.3656(3) 1.0500(2) 0.0572(11) Uani 1 1 d . . . . .
H38A H 1.007090 0.292424 1.055164 0.086 Uiso 1 1 calc GR . . . .
H38B H 0.986529 0.422092 1.040669 0.086 Uiso 1 1 calc GR . . . .
H38C H 0.898547 0.369513 1.008375 0.086 Uiso 1 1 calc GR . . . .
Br1 Br 0.39980(3) 0.27694(3) 0.58610(2) 0.03268(10) Uani 1 1 d . . . . .
Br2 Br 1.08054(3) 0.04537(3) 1.19457(2) 0.02877(9) Uani 1 1 d . . . . .
Cu1 Cu 0.78888(4) 0.19262(4) 0.87042(2) 0.02808(12) Uani 1 1 d . . . . .
Cu2 Cu 0.61989(4) 0.21481(4) 0.62358(2) 0.02432(11) Uani 1 1 d . . . . .
Cu3 Cu 0.87472(4) 0.11210(4) 1.14328(2) 0.02324(11) Uani 1 1 d . . . . .
N1 N 0.6932(2) 0.1461(2) 0.96813(13) 0.0264(5) Uani 1 1 d . . . . .
N2 N 0.6192(2) 0.2077(2) 0.84122(13) 0.0255(5) Uani 1 1 d . . . . .
N3 N 0.6942(2) 0.0287(2) 0.61957(13) 0.0250(5) Uani 1 1 d . . . . .
N4 N 0.7329(2) 0.2047(2) 0.51973(13) 0.0249(5) Uani 1 1 d . . . . .
N5 N 0.7467(2) 0.1130(2) 1.24405(13) 0.0232(5) Uani 1 1 d . . . . .
N6 N 0.8027(3) 0.2970(2) 1.16177(14) 0.0288(5) Uani 1 1 d . . . . .
O1 O 0.7253(2) 0.11096(19) 1.09288(11) 0.0277(4) Uani 1 1 d . . . . .
O2 O 0.9823(2) 0.11298(19) 1.03909(11) 0.0285(4) Uani 1 1 d . . . . .
O3 O 0.9475(2) 0.1550(2) 0.92088(11) 0.0304(5) Uani 1 1 d . . . . .
O4 O 0.5359(2) 0.22940(18) 0.73095(10) 0.0264(4) Uani 1 1 d . . . . .
O5 O 0.7748(2) 0.25070(18) 0.65384(11) 0.0276(4) Uani 1 1 d . . . . .
O6 O 0.8491(2) 0.23827(19) 0.76024(11) 0.0279(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.536(4) . ?
C1 O2 1.268(4) . ?
C1 O3 1.252(4) . ?
C2 N1 1.297(4) . ?
C2 O1 1.270(4) . ?
C3 C4 1.535(4) . ?
C3 N2 1.298(4) . ?
C3 O4 1.269(3) . ?
C4 O5 1.249(3) . ?
C4 O6 1.257(3) . ?
C5 C6 1.391(4) . ?
C5 C10 1.418(4) . ?
C5 N1 1.408(4) . ?
C6 C7 1.390(4) . ?
C7 C8 1.386(4) . ?
C8 C9 1.384(4) . ?
C9 C10 1.394(4) . ?
C10 N2 1.412(4) . ?
C11 C12 1.422(5) . ?
C11 C23 1.492(4) . ?
C11 N3 1.329(4) . ?
C12 C13 1.372(5) . ?
C13 C14 1.405(5) . ?
C14 C15 1.429(5) . ?
C14 C22 1.392(5) . ?
C15 C16 1.344(5) . ?
C16 C17 1.420(5) . ?
C17 C18 1.409(5) . ?
C17 C21 1.417(4) . ?
C18 C19 1.360(5) . ?
C19 C20 1.409(4) . ?
C20 C24 1.488(5) . ?
C20 N4 1.335(4) . ?
C21 C22 1.445(4) . ?
C21 N4 1.357(4) . ?
C22 N3 1.372(4) . ?
C25 C26 1.411(4) . ?
C25 C37 1.491(4) . ?
C25 N5 1.331(4) . ?
C26 C27 1.361(5) . ?
C27 C28 1.407(5) . ?
C28 C29 1.437(5) . ?
C28 C36 1.406(4) . ?
C29 C30 1.342(5) . ?
C30 C31 1.436(5) . ?
C31 C32 1.410(5) . ?
C31 C35 1.400(5) . ?
C32 C33 1.364(6) . ?
C33 C34 1.407(5) . ?
C34 C38 1.502(5) . ?
C34 N6 1.330(4) . ?
C35 C36 1.443(4) . ?
C35 N6 1.367(4) . ?
C36 N5 1.358(4) . ?
Br1 Cu2 2.4209(5) . ?
Br2 Cu3 2.4124(5) . ?
Cu1 N1 1.935(2) . ?
Cu1 N2 1.931(2) . ?
Cu1 O3 1.990(2) . ?
Cu1 O6 2.012(2) . ?
Cu2 N3 2.223(3) . ?
Cu2 N4 1.977(2) . ?
Cu2 O4 1.9557(19) . ?
Cu2 O5 2.051(2) . ?
Cu3 N5 2.000(2) . ?
Cu3 N6 2.255(3) . ?
Cu3 O1 2.015(2) . ?
Cu3 O2 1.965(2) . ?

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 C1 C2 115.3(2) . . ?
O3 C1 C2 120.2(2) . . ?
O3 C1 O2 124.5(3) . . ?
N1 C2 C1 111.6(2) . . ?
O1 C2 C1 117.2(2) . . ?
O1 C2 N1 131.2(3) . . ?
N2 C3 C4 112.3(2) . . ?
O4 C3 C4 117.1(2) . . ?
O4 C3 N2 130.6(3) . . ?
O5 C4 C3 115.5(2) . . ?
O5 C4 O6 125.9(3) . . ?
O6 C4 C3 118.6(2) . . ?
C6 C5 C10 119.9(3) . . ?
C6 C5 N1 126.4(3) . . ?
N1 C5 C10 113.7(2) . . ?
C5 C6 C7 119.2(3) . . ?
C8 C7 C6 120.8(3) . . ?
C9 C8 C7 120.8(3) . . ?
C8 C9 C10 119.3(3) . . ?
C9 C10 C5 120.0(3) . . ?
C9 C10 N2 126.4(3) . . ?
N2 C10 C5 113.6(2) . . ?
C12 C11 C23 119.5(3) . . ?
N3 C11 C12 121.2(3) . . ?
N3 C11 C23 119.3(3) . . ?
C13 C12 C11 119.9(3) . . ?
C12 C13 C14 119.8(3) . . ?
C13 C14 C15 123.0(3) . . ?
C22 C14 C13 116.9(3) . . ?
C22 C14 C15 120.0(3) . . ?
C16 C15 C14 121.0(3) . . ?
C15 C16 C17 121.1(3) . . ?
C18 C17 C16 123.8(3) . . ?
C18 C17 C21 116.7(3) . . ?
C21 C17 C16 119.5(3) . . ?
C19 C18 C17 120.4(3) . . ?
C18 C19 C20 120.3(3) . . ?
C19 C20 C24 121.4(3) . . ?
N4 C20 C19 120.3(3) . . ?
N4 C20 C24 118.3(3) . . ?
C17 C21 C22 119.1(3) . . ?
N4 C21 C17 121.9(3) . . ?
N4 C21 C22 119.0(3) . . ?
C14 C22 C21 119.2(3) . . ?
N3 C22 C14 123.9(3) . . ?
N3 C22 C21 116.9(3) . . ?
C26 C25 C37 121.1(3) . . ?
N5 C25 C26 120.5(3) . . ?
N5 C25 C37 118.4(3) . . ?
C27 C26 C25 120.2(3) . . ?
C26 C27 C28 119.9(3) . . ?
C27 C28 C29 123.4(3) . . ?
C36 C28 C27 117.2(3) . . ?
C36 C28 C29 119.3(3) . . ?
C30 C29 C28 121.2(3) . . ?
C29 C30 C31 120.8(3) . . ?
C32 C31 C30 123.3(3) . . ?
C35 C31 C30 119.7(3) . . ?
C35 C31 C32 117.0(3) . . ?
C33 C32 C31 119.5(3) . . ?
C32 C33 C34 120.4(4) . . ?
C33 C34 C38 120.6(3) . . ?
N6 C34 C33 121.4(3) . . ?
N6 C34 C38 118.0(3) . . ?
C31 C35 C36 119.5(3) . . ?
N6 C35 C31 123.2(3) . . ?
N6 C35 C36 117.3(3) . . ?
C28 C36 C35 119.3(3) . . ?
N5 C36 C28 122.0(3) . . ?
N5 C36 C35 118.7(3) . . ?
N1 Cu1 O3 84.81(9) . . ?
N1 Cu1 O6 166.02(9) . . ?
N2 Cu1 N1 82.50(10) . . ?
N2 Cu1 O3 166.66(10) . . ?
N2 Cu1 O6 83.72(9) . . ?
O3 Cu1 O6 108.74(8) . . ?
N3 Cu2 Br1 105.30(6) . . ?
N4 Cu2 Br1 96.01(7) . . ?
N4 Cu2 N3 80.61(10) . . ?
N4 Cu2 O5 87.00(9) . . ?
O4 Cu2 Br1 93.11(6) . . ?
O4 Cu2 N3 101.40(9) . . ?
O4 Cu2 N4 169.79(9) . . ?
O4 Cu2 O5 82.81(8) . . ?
O5 Cu2 Br1 150.25(6) . . ?
O5 Cu2 N3 104.39(9) . . ?
N5 Cu3 Br2 94.80(7) . . ?
N5 Cu3 N6 79.30(10) . . ?
N5 Cu3 O1 89.65(9) . . ?
N6 Cu3 Br2 101.45(7) . . ?
O1 Cu3 Br2 159.93(7) . . ?
O1 Cu3 N6 98.61(9) . . ?
O2 Cu3 Br2 91.62(6) . . ?
O2 Cu3 N5 173.39(9) . . ?
O2 Cu3 N6 100.97(9) . . ?
O2 Cu3 O1 83.78(8) . . ?
C2 N1 C5 130.8(2) . . ?
C2 N1 Cu1 113.58(19) . . ?
C5 N1 Cu1 115.01(18) . . ?
C3 N2 C10 129.7(2) . . ?
C3 N2 Cu1 114.60(19) . . ?
C10 N2 Cu1 115.08(18) . . ?
C11 N3 C22 118.3(3) . . ?
C11 N3 Cu2 133.7(2) . . ?
C22 N3 Cu2 108.03(19) . . ?
C20 N4 C21 120.5(3) . . ?
C20 N4 Cu2 124.0(2) . . ?
C21 N4 Cu2 115.40(19) . . ?
C25 N5 C36 120.2(2) . . ?
C25 N5 Cu3 123.6(2) . . ?
C36 N5 Cu3 116.26(19) . . ?
C34 N6 C35 118.6(3) . . ?
C34 N6 Cu3 133.0(2) . . ?
C35 N6 Cu3 108.4(2) . . ?
C2 O1 Cu3 109.81(18) . . ?
C1 O2 Cu3 112.30(17) . . ?
C1 O3 Cu1 108.85(18) . . ?
C3 O4 Cu2 111.10(17) . . ?
C4 O5 Cu2 110.12(18) . . ?
C4 O6 Cu1 109.76(17) . . ?

_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 -0.209 0.500 0.709 607.0 137.2
;

DMF
DMSO
;

_olex2_submission_special_instructions 'No special instructions were received'


