# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_cuitpbtc
_database_code_depnum_ccdc_archive 'CCDC 1439015'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H54 Cu6 N10 O34, 4(H2 O)'
_chemical_formula_sum            'C52 H62 Cu6 N10 O38'
_chemical_formula_weight         1816.36

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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           '-P 1'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9419(4)
_cell_length_b                   11.4047(5)
_cell_length_c                   14.4901(7)
_cell_angle_alpha                97.473(4)
_cell_angle_beta                 107.198(4)
_cell_angle_gamma                105.458(4)
_cell_volume                     1621.47(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5822
_cell_measurement_theta_min      3.8410
_cell_measurement_theta_max      29.9820


_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             922
_exptl_absorpt_coefficient_mu    2.044
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3735
_exptl_absorpt_correction_T_max  0.6853
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14743
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         26.80
_reflns_number_total             6937
_reflns_number_gt                5862
_reflns_threshold_expression     >2sigma(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_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0447P)²+0.5825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6937
_refine_ls_number_parameters     520
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45012(3) 0.58711(3) 0.44419(3) 0.01813(10) Uani 1 1 d . . .
Cu2 Cu 0.21455(3) 0.37504(3) 0.49562(3) 0.01486(10) Uani 1 1 d D . .
Cu3 Cu -0.13317(3) 0.79382(3) -0.14342(2) 0.01577(10) Uani 1 1 d . . .
O1 O 0.52059(17) 0.75050(18) 0.42520(16) 0.0191(4) Uani 1 1 d . . .
O2 O 0.73094(18) 0.75220(18) 0.43412(16) 0.0204(5) Uani 1 1 d . . .
O3 O 1.02685(17) 1.30545(18) 0.48296(15) 0.0184(4) Uani 1 1 d . . .
O4 O 1.03042(19) 1.1434(2) 0.38026(16) 0.0252(5) Uani 1 1 d . . .
O5 O 0.52554(18) 1.29240(18) 0.37656(16) 0.0194(4) Uani 1 1 d . . .
O6 O 0.37167(17) 1.10590(19) 0.34600(16) 0.0209(5) Uani 1 1 d . . .
O7 O 0.04792(18) 0.8291(2) -0.15326(15) 0.0204(5) Uani 1 1 d . . .
O8 O 0.09704(19) 0.6523(2) -0.14192(18) 0.0301(5) Uani 1 1 d . . .
O9 O 0.5570(2) 0.6491(2) -0.1401(2) 0.0383(6) Uani 1 1 d . . .
O10 O 0.70381(18) 0.8280(2) -0.13658(15) 0.0210(5) Uani 1 1 d . . .
O11 O 0.6104(2) 1.2109(2) -0.1099(2) 0.0373(6) Uani 1 1 d D . .
H1W H 0.644(4) 1.2926(19) -0.085(3) 0.045 Uiso 1 1 d D . .
O12 O 0.4152(2) 1.2261(2) -0.1010(2) 0.0351(6) Uani 1 1 d . . .
O13 O 0.38002(17) 0.41997(18) 0.46668(15) 0.0149(4) Uani 1 1 d D . .
H2W H 0.372(3) 0.372(3) 0.4140(17) 0.018 Uiso 1 1 d D . .
O14 O 0.4173(3) 0.5100(3) 0.2850(2) 0.0441(7) Uani 1 1 d D . .
H3W H 0.447(3) 0.453(3) 0.261(3) 0.053 Uiso 1 1 d D . .
H4W H 0.331(2) 0.490(4) 0.250(3) 0.053 Uiso 1 1 d D . .
O15 O 0.2838(2) 0.5152(2) 0.64299(17) 0.0254(5) Uani 1 1 d D . .
H5W H 0.329(3) 0.575(2) 0.638(3) 0.030 Uiso 1 1 d D . .
H6W H 0.2103(14) 0.4710(18) 0.6409(13) 0.030 Uiso 1 1 d D . .
O16 O -0.20555(18) 0.77588(19) -0.28683(15) 0.0173(4) Uani 1 1 d D . .
H7W H -0.143(2) 0.801(3) -0.311(2) 0.021 Uiso 1 1 d D . .
H8W H -0.259(2) 0.820(3) -0.299(2) 0.021 Uiso 1 1 d D . .
O17 O 0.2472(2) 0.5527(2) 0.0042(2) 0.0378(6) Uani 1 1 d D . .
H9W H 0.203(3) 0.579(4) -0.046(2) 0.045 Uiso 1 1 d D . .
H10W H 0.300(3) 0.520(3) -0.019(3) 0.045 Uiso 1 1 d D . .
O18 O -0.1613(2) 0.5650(3) -0.1502(2) 0.0451(7) Uani 1 1 d D . .
H11W H -0.155(4) 0.484(2) -0.146(3) 0.054 Uiso 1 1 d D . .
H12W H -0.070(2) 0.597(3) -0.141(3) 0.054 Uiso 1 1 d D . .
O19 O 0.3653(2) 1.4551(3) -0.1199(3) 0.0531(8) Uani 1 1 d D . .
H13W H 0.433(3) 1.515(3) -0.121(3) 0.064 Uiso 1 1 d D . .
H14W H 0.396(4) 1.390(2) -0.116(3) 0.064 Uiso 1 1 d D . .
N1 N 0.2601(2) 0.5884(2) 0.39888(18) 0.0171(5) Uani 1 1 d . . .
N2 N 0.1618(2) 0.5007(2) 0.41794(18) 0.0172(5) Uani 1 1 d . . .
N3 N 0.0664(2) 0.6119(2) 0.32735(19) 0.0194(5) Uani 1 1 d . . .
N4 N -0.0565(2) 0.8286(2) 0.00095(18) 0.0191(5) Uani 1 1 d . . .
N5 N -0.0459(2) 0.8596(2) 0.15614(18) 0.0200(5) Uani 1 1 d . . .
C1 C -0.0331(3) 0.6599(3) 0.2669(2) 0.0253(7) Uani 1 1 d . . .
H1A H -0.1242 0.6074 0.2587 0.030 Uiso 1 1 calc R . .
H1B H -0.0255 0.6562 0.2009 0.030 Uiso 1 1 calc R . .
C2 C -0.0120(3) 0.7938(3) 0.3145(2) 0.0270(7) Uani 1 1 d . . .
H2A H -0.0420 0.7944 0.3719 0.032 Uiso 1 1 calc R . .
H2B H 0.0846 0.8411 0.3385 0.032 Uiso 1 1 calc R . .
C3 C -0.0884(3) 0.8574(3) 0.2433(2) 0.0238(7) Uani 1 1 d . . .
H3A H -0.1855 0.8128 0.2217 0.029 Uiso 1 1 calc R . .
H3B H -0.0719 0.9431 0.2774 0.029 Uiso 1 1 calc R . .
C4 C 0.2006(3) 0.6532(3) 0.3454(2) 0.0200(6) Uani 1 1 d . . .
H4A H 0.2447 0.7196 0.3224 0.024 Uiso 1 1 calc R . .
C5 C 0.0471(3) 0.5175(3) 0.3739(2) 0.0190(6) Uani 1 1 d . . .
H5A H -0.0372 0.4702 0.3746 0.023 Uiso 1 1 calc R . .
C6 C -0.1254(3) 0.8112(3) 0.0618(2) 0.0191(6) Uani 1 1 d . . .
H6A H -0.2189 0.7698 0.0411 0.023 Uiso 1 1 calc R . .
C7 C 0.0752(3) 0.8927(3) 0.0612(2) 0.0243(7) Uani 1 1 d . . .
H7A H 0.1482 0.9189 0.0389 0.029 Uiso 1 1 calc R . .
C8 C 0.0835(3) 0.9121(3) 0.1567(2) 0.0268(7) Uani 1 1 d . . .
H8A H 0.1617 0.9532 0.2126 0.032 Uiso 1 1 calc R . .
C9 C 0.6697(2) 0.9332(3) 0.4139(2) 0.0131(5) Uani 1 1 d . . .
C10 C 0.8005(3) 1.0007(2) 0.4225(2) 0.0138(6) Uani 1 1 d . . .
H10A H 0.8673 0.9616 0.4311 0.017 Uiso 1 1 calc R . .
C11 C 0.8320(2) 1.1256(2) 0.4185(2) 0.0127(5) Uani 1 1 d . . .
C12 C 0.7336(3) 1.1837(3) 0.4055(2) 0.0138(6) Uani 1 1 d . . .
H12A H 0.7566 1.2693 0.4059 0.017 Uiso 1 1 calc R . .
C13 C 0.6011(2) 1.1159(3) 0.3919(2) 0.0131(5) Uani 1 1 d . . .
C14 C 0.5702(3) 0.9906(3) 0.3975(2) 0.0151(6) Uani 1 1 d . . .
H14A H 0.4814 0.9447 0.3902 0.018 Uiso 1 1 calc R . .
C15 C 0.6387(3) 0.8014(3) 0.4253(2) 0.0149(6) Uani 1 1 d . . .
C16 C 0.9736(2) 1.1957(3) 0.4264(2) 0.0147(6) Uani 1 1 d . . .
C17 C 0.4915(3) 1.1760(3) 0.3702(2) 0.0148(6) Uani 1 1 d . . .
C18 C 0.2678(2) 0.8332(3) -0.1424(2) 0.0160(6) Uani 1 1 d . . .
C19 C 0.3585(3) 0.7679(3) -0.1446(2) 0.0163(6) Uani 1 1 d . . .
H19A H 0.3312 0.6812 -0.1497 0.020 Uiso 1 1 calc R . .
C20 C 0.4897(3) 0.8308(3) -0.1392(2) 0.0164(6) Uani 1 1 d . . .
C21 C 0.5291(3) 0.9585(3) -0.1324(2) 0.0174(6) Uani 1 1 d . . .
H21A H 0.6166 1.0007 -0.1303 0.021 Uiso 1 1 calc R . .
C22 C 0.4401(3) 1.0245(3) -0.1285(2) 0.0171(6) Uani 1 1 d . . .
C23 C 0.3093(3) 0.9612(3) -0.1338(2) 0.0185(6) Uani 1 1 d . . .
H23A H 0.2488 1.0057 -0.1316 0.022 Uiso 1 1 calc R . .
C24 C 0.1267(3) 0.7645(3) -0.1462(2) 0.0190(6) Uani 1 1 d . . .
C25 C 0.5896(3) 0.7618(3) -0.1389(2) 0.0184(6) Uani 1 1 d . . .
C26 C 0.4853(3) 1.1634(3) -0.1127(2) 0.0235(7) 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 O1 1.9067(18) . ?
Cu1 O13 1.9536(19) 2_666 ?
Cu1 O13 1.9642(18) . ?
Cu1 N1 1.991(2) . ?
Cu1 O14 2.245(3) . ?
Cu1 Cu1 2.9502(7) 2_666 ?
Cu2 O13 1.9304(18) . ?
Cu2 O3 1.9370(17) 1_445 ?
Cu2 O2 1.996(2) 2_666 ?
Cu2 N2 2.032(2) . ?
Cu2 O15 2.280(2) . ?
Cu3 N4 1.951(2) . ?
Cu3 O10 1.9518(18) 1_455 ?
Cu3 O16 1.954(2) . ?
Cu3 O7 1.9661(17) . ?
Cu3 O18 2.530(3) . ?
O1 C15 1.267(3) . ?
O2 C15 1.263(3) . ?
O2 Cu2 1.996(2) 2_666 ?
O3 C16 1.281(3) . ?
O3 Cu2 1.9370(17) 1_665 ?
O4 C16 1.237(3) . ?
O5 C17 1.263(3) . ?
O6 C17 1.256(3) . ?
O7 C24 1.266(4) . ?
O8 C24 1.248(4) . ?
O9 C25 1.235(4) . ?
O10 C25 1.265(3) . ?
O10 Cu3 1.9518(18) 1_655 ?
O11 C26 1.317(3) . ?
O11 H1W 0.886(19) . ?
O12 C26 1.211(4) . ?
O13 Cu1 1.9536(19) 2_666 ?
O13 H2W 0.844(18) . ?
O14 H3W 0.875(19) . ?
O14 H4W 0.880(18) . ?
O15 H5W 0.752(16) . ?
O15 H6W 0.817(14) . ?
O16 H7W 0.861(17) . ?
O16 H8W 0.866(17) . ?
O17 H9W 0.882(18) . ?
O17 H10W 0.882(18) . ?
O18 H11W 0.949(19) . ?
O18 H12W 0.931(18) . ?
O19 H13W 0.874(18) . ?
O19 H14W 0.892(19) . ?
N1 C4 1.295(4) . ?
N1 N2 1.382(3) . ?
N2 C5 1.306(4) . ?
N3 C5 1.345(4) . ?
N3 C4 1.348(3) . ?
N3 C1 1.461(4) . ?
N4 C6 1.320(4) . ?
N4 C7 1.379(3) . ?
N5 C6 1.333(4) . ?
N5 C8 1.380(4) . ?
N5 C3 1.470(4) . ?
C1 C2 1.519(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.516(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9400 . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
C7 C8 1.344(5) . ?
C7 H7A 0.9400 . ?
C8 H8A 0.9400 . ?
C9 C14 1.392(4) . ?
C9 C10 1.392(3) . ?
C9 C15 1.492(4) . ?
C10 C11 1.388(4) . ?
C10 H10A 0.9400 . ?
C11 C12 1.389(4) . ?
C11 C16 1.504(3) . ?
C12 C13 1.390(3) . ?
C12 H12A 0.9400 . ?
C13 C14 1.397(4) . ?
C13 C17 1.509(4) . ?
C14 H14A 0.9400 . ?
C18 C23 1.385(4) . ?
C18 C19 1.396(4) . ?
C18 C24 1.515(3) . ?
C19 C20 1.396(4) . ?
C19 H19A 0.9400 . ?
C20 C21 1.385(4) . ?
C20 C25 1.507(4) . ?
C21 C22 1.390(4) . ?
C21 H21A 0.9400 . ?
C22 C23 1.395(4) . ?
C22 C26 1.492(4) . ?
C23 H23A 0.9400 . ?

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 O13 96.76(8) . 2_666 ?
O1 Cu1 O13 178.80(9) . . ?
O13 Cu1 O13 82.30(8) 2_666 . ?
O1 Cu1 N1 93.39(9) . . ?
O13 Cu1 N1 158.53(9) 2_666 . ?
O13 Cu1 N1 87.26(8) . . ?
O1 Cu1 O14 88.61(10) . . ?
O13 Cu1 O14 111.67(10) 2_666 . ?
O13 Cu1 O14 92.43(10) . . ?
N1 Cu1 O14 87.38(10) . . ?
O1 Cu1 Cu1 138.04(6) . 2_666 ?
O13 Cu1 Cu1 41.28(5) 2_666 2_666 ?
O13 Cu1 Cu1 41.01(5) . 2_666 ?
N1 Cu1 Cu1 125.76(7) . 2_666 ?
O14 Cu1 Cu1 105.83(9) . 2_666 ?
O13 Cu2 O3 162.80(9) . 1_445 ?
O13 Cu2 O2 91.33(8) . 2_666 ?
O3 Cu2 O2 93.07(8) 1_445 2_666 ?
O13 Cu2 N2 86.60(8) . . ?
O3 Cu2 N2 88.25(8) 1_445 . ?
O2 Cu2 N2 176.91(9) 2_666 . ?
O13 Cu2 O15 98.94(8) . . ?
O3 Cu2 O15 97.61(8) 1_445 . ?
O2 Cu2 O15 90.85(9) 2_666 . ?
N2 Cu2 O15 91.75(9) . . ?
N4 Cu3 O10 90.99(9) . 1_455 ?
N4 Cu3 O16 174.65(9) . . ?
O10 Cu3 O16 87.79(8) 1_455 . ?
N4 Cu3 O7 91.02(9) . . ?
O10 Cu3 O7 157.21(9) 1_455 . ?
O16 Cu3 O7 88.11(8) . . ?
N4 Cu3 O18 89.43(10) . . ?
O10 Cu3 O18 110.02(8) 1_455 . ?
O16 Cu3 O18 95.89(9) . . ?
O7 Cu3 O18 92.70(8) . . ?
C15 O1 Cu1 126.67(18) . . ?
C15 O2 Cu2 135.54(18) . 2_666 ?
C16 O3 Cu2 111.01(17) . 1_665 ?
C24 O7 Cu3 131.55(19) . . ?
C25 O10 Cu3 134.6(2) . 1_655 ?
C26 O11 H1W 113(3) . . ?
Cu2 O13 Cu1 122.31(10) . 2_666 ?
Cu2 O13 Cu1 119.60(10) . . ?
Cu1 O13 Cu1 97.70(8) 2_666 . ?
Cu2 O13 H2W 110(2) . . ?
Cu1 O13 H2W 101(2) 2_666 . ?
Cu1 O13 H2W 103(2) . . ?
Cu1 O14 H3W 128(3) . . ?
Cu1 O14 H4W 109(3) . . ?
H3W O14 H4W 107(3) . . ?
Cu2 O15 H5W 107(3) . . ?
Cu2 O15 H6W 78.4(11) . . ?
H5W O15 H6W 151(3) . . ?
Cu3 O16 H7W 112(2) . . ?
Cu3 O16 H8W 108(2) . . ?
H7W O16 H8W 109(2) . . ?
H9W O17 H10W 104(2) . . ?
Cu3 O18 H11W 170(2) . . ?
Cu3 O18 H12W 79(2) . . ?
H11W O18 H12W 92(2) . . ?
H13W O19 H14W 104(3) . . ?
C4 N1 N2 107.4(2) . . ?
C4 N1 Cu1 132.67(18) . . ?
N2 N1 Cu1 119.75(18) . . ?
C5 N2 N1 106.5(2) . . ?
C5 N2 Cu2 134.10(19) . . ?
N1 N2 Cu2 119.33(17) . . ?
C5 N3 C4 105.2(2) . . ?
C5 N3 C1 129.1(2) . . ?
C4 N3 C1 125.7(2) . . ?
C6 N4 C7 105.3(2) . . ?
C6 N4 Cu3 125.97(18) . . ?
C7 N4 Cu3 128.05(19) . . ?
C6 N5 C8 107.3(2) . . ?
C6 N5 C3 126.3(2) . . ?
C8 N5 C3 126.4(3) . . ?
N3 C1 C2 111.0(3) . . ?
N3 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N3 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C1 112.4(3) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N5 C3 C2 111.1(2) . . ?
N5 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
N5 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N1 C4 N3 110.4(2) . . ?
N1 C4 H4A 124.8 . . ?
N3 C4 H4A 124.8 . . ?
N2 C5 N3 110.5(2) . . ?
N2 C5 H5A 124.7 . . ?
N3 C5 H5A 124.7 . . ?
N4 C6 N5 111.6(2) . . ?
N4 C6 H6A 124.2 . . ?
N5 C6 H6A 124.2 . . ?
C8 C7 N4 109.8(3) . . ?
C8 C7 H7A 125.1 . . ?
N4 C7 H7A 125.1 . . ?
C7 C8 N5 106.0(3) . . ?
C7 C8 H8A 127.0 . . ?
N5 C8 H8A 127.0 . . ?
C14 C9 C10 119.6(2) . . ?
C14 C9 C15 120.8(2) . . ?
C10 C9 C15 119.6(2) . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 C16 118.8(2) . . ?
C12 C11 C16 120.9(2) . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C14 119.1(2) . . ?
C12 C13 C17 120.7(2) . . ?
C14 C13 C17 120.2(2) . . ?
C9 C14 C13 120.6(2) . . ?
C9 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
O2 C15 O1 126.7(3) . . ?
O2 C15 C9 117.7(2) . . ?
O1 C15 C9 115.6(2) . . ?
O4 C16 O3 125.0(2) . . ?
O4 C16 C11 118.5(3) . . ?
O3 C16 C11 116.4(2) . . ?
O6 C17 O5 124.3(3) . . ?
O6 C17 C13 117.4(2) . . ?
O5 C17 C13 118.3(2) . . ?
C23 C18 C19 119.4(2) . . ?
C23 C18 C24 120.6(2) . . ?
C19 C18 C24 119.9(3) . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 C25 119.6(2) . . ?
C19 C20 C25 120.8(3) . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 C26 120.7(2) . . ?
C23 C22 C26 119.5(3) . . ?
C18 C23 C22 120.5(3) . . ?
C18 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
O8 C24 O7 125.5(2) . . ?
O8 C24 C18 119.3(3) . . ?
O7 C24 C18 115.2(3) . . ?
O9 C25 O10 125.2(3) . . ?
O9 C25 C20 119.9(2) . . ?
O10 C25 C20 114.9(3) . . ?
O12 C26 O11 123.5(3) . . ?
O12 C26 C22 123.3(3) . . ?
O11 C26 C22 113.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O13 Cu1 O1 C15 31.7(2) 2_666 . . . ?
N1 Cu1 O1 C15 -167.3(2) . . . . ?
O14 Cu1 O1 C15 -80.0(2) . . . . ?
Cu1 Cu1 O1 C15 32.4(3) 2_666 . . . ?
N4 Cu3 O7 C24 78.0(3) . . . . ?
O10 Cu3 O7 C24 173.0(2) 1_455 . . . ?
O16 Cu3 O7 C24 -107.3(3) . . . . ?
O18 Cu3 O7 C24 -11.5(3) . . . . ?
O3 Cu2 O13 Cu1 -137.1(2) 1_445 . . 2_666 ?
O2 Cu2 O13 Cu1 -32.20(12) 2_666 . . 2_666 ?
N2 Cu2 O13 Cu1 150.11(13) . . . 2_666 ?
O15 Cu2 O13 Cu1 58.87(13) . . . 2_666 ?
O3 Cu2 O13 Cu1 100.1(3) 1_445 . . . ?
O2 Cu2 O13 Cu1 -155.00(12) 2_666 . . . ?
N2 Cu2 O13 Cu1 27.31(12) . . . . ?
O15 Cu2 O13 Cu1 -63.93(12) . . . . ?
O13 Cu1 O13 Cu2 134.20(16) 2_666 . . . ?
N1 Cu1 O13 Cu2 -26.99(12) . . . . ?
O14 Cu1 O13 Cu2 -114.25(12) . . . . ?
Cu1 Cu1 O13 Cu2 134.20(16) 2_666 . . . ?
O13 Cu1 O13 Cu1 0.0 2_666 . . 2_666 ?
N1 Cu1 O13 Cu1 -161.19(10) . . . 2_666 ?
O14 Cu1 O13 Cu1 111.55(10) . . . 2_666 ?
O1 Cu1 N1 C4 20.7(3) . . . . ?
O13 Cu1 N1 C4 138.9(3) 2_666 . . . ?
O13 Cu1 N1 C4 -160.3(3) . . . . ?
O14 Cu1 N1 C4 -67.8(3) . . . . ?
Cu1 Cu1 N1 C4 -175.5(3) 2_666 . . . ?
O1 Cu1 N1 N2 -165.1(2) . . . . ?
O13 Cu1 N1 N2 -46.9(4) 2_666 . . . ?
O13 Cu1 N1 N2 13.9(2) . . . . ?
O14 Cu1 N1 N2 106.5(2) . . . . ?
Cu1 Cu1 N1 N2 -1.2(2) 2_666 . . . ?
C4 N1 N2 C5 0.3(3) . . . . ?
Cu1 N1 N2 C5 -175.3(2) . . . . ?
C4 N1 N2 Cu2 177.4(2) . . . . ?
Cu1 N1 N2 Cu2 1.8(3) . . . . ?
O13 Cu2 N2 C5 159.4(3) . . . . ?
O3 Cu2 N2 C5 -4.2(3) 1_445 . . . ?
O15 Cu2 N2 C5 -101.7(3) . . . . ?
O13 Cu2 N2 N1 -16.7(2) . . . . ?
O3 Cu2 N2 N1 179.8(2) 1_445 . . . ?
O15 Cu2 N2 N1 82.2(2) . . . . ?
O10 Cu3 N4 C6 29.8(3) 1_455 . . . ?
O7 Cu3 N4 C6 -172.9(3) . . . . ?
O18 Cu3 N4 C6 -80.2(3) . . . . ?
O10 Cu3 N4 C7 -139.3(3) 1_455 . . . ?
O7 Cu3 N4 C7 18.0(3) . . . . ?
O18 Cu3 N4 C7 110.7(3) . . . . ?
C5 N3 C1 C2 116.1(3) . . . . ?
C4 N3 C1 C2 -66.1(4) . . . . ?
N3 C1 C2 C3 165.4(2) . . . . ?
C6 N5 C3 C2 122.0(3) . . . . ?
C8 N5 C3 C2 -58.0(4) . . . . ?
C1 C2 C3 N5 -59.3(3) . . . . ?
N2 N1 C4 N3 -0.4(3) . . . . ?
Cu1 N1 C4 N3 174.4(2) . . . . ?
C5 N3 C4 N1 0.4(3) . . . . ?
C1 N3 C4 N1 -177.9(3) . . . . ?
N1 N2 C5 N3 -0.1(3) . . . . ?
Cu2 N2 C5 N3 -176.5(2) . . . . ?
C4 N3 C5 N2 -0.2(3) . . . . ?
C1 N3 C5 N2 178.0(3) . . . . ?
C7 N4 C6 N5 -0.2(3) . . . . ?
Cu3 N4 C6 N5 -171.4(2) . . . . ?
C8 N5 C6 N4 0.0(3) . . . . ?
C3 N5 C6 N4 -180.0(3) . . . . ?
C6 N4 C7 C8 0.3(4) . . . . ?
Cu3 N4 C7 C8 171.2(2) . . . . ?
N4 C7 C8 N5 -0.3(4) . . . . ?
C6 N5 C8 C7 0.2(4) . . . . ?
C3 N5 C8 C7 -179.8(3) . . . . ?
C14 C9 C10 C11 2.4(4) . . . . ?
C15 C9 C10 C11 -175.8(3) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C10 C11 C16 -179.1(2) . . . . ?
C10 C11 C12 C13 -2.9(4) . . . . ?
C16 C11 C12 C13 175.9(2) . . . . ?
C11 C12 C13 C14 3.8(4) . . . . ?
C11 C12 C13 C17 -175.4(3) . . . . ?
C10 C9 C14 C13 -1.5(4) . . . . ?
C15 C9 C14 C13 176.7(3) . . . . ?
C12 C13 C14 C9 -1.7(4) . . . . ?
C17 C13 C14 C9 177.6(3) . . . . ?
Cu2 O2 C15 O1 -31.7(5) 2_666 . . . ?
Cu2 O2 C15 C9 148.1(2) 2_666 . . . ?
Cu1 O1 C15 O2 2.9(4) . . . . ?
Cu1 O1 C15 C9 -176.89(18) . . . . ?
C14 C9 C15 O2 175.9(3) . . . . ?
C10 C9 C15 O2 -5.9(4) . . . . ?
C14 C9 C15 O1 -4.3(4) . . . . ?
C10 C9 C15 O1 173.9(2) . . . . ?
Cu2 O3 C16 O4 -4.6(3) 1_665 . . . ?
Cu2 O3 C16 C11 173.99(18) 1_665 . . . ?
C10 C11 C16 O4 42.6(4) . . . . ?
C12 C11 C16 O4 -136.2(3) . . . . ?
C10 C11 C16 O3 -136.1(3) . . . . ?
C12 C11 C16 O3 45.1(4) . . . . ?
C12 C13 C17 O6 170.9(3) . . . . ?
C14 C13 C17 O6 -8.3(4) . . . . ?
C12 C13 C17 O5 -8.4(4) . . . . ?
C14 C13 C17 O5 172.3(3) . . . . ?
C23 C18 C19 C20 -0.7(4) . . . . ?
C24 C18 C19 C20 -178.7(2) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C18 C19 C20 C25 178.4(3) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C25 C20 C21 C22 -177.3(3) . . . . ?
C20 C21 C22 C23 -1.5(4) . . . . ?
C20 C21 C22 C26 174.9(3) . . . . ?
C19 C18 C23 C22 0.7(4) . . . . ?
C24 C18 C23 C22 178.8(3) . . . . ?
C21 C22 C23 C18 0.4(4) . . . . ?
C26 C22 C23 C18 -176.1(3) . . . . ?
Cu3 O7 C24 O8 8.9(5) . . . . ?
Cu3 O7 C24 C18 -170.86(18) . . . . ?
C23 C18 C24 O8 -171.4(3) . . . . ?
C19 C18 C24 O8 6.6(4) . . . . ?
C23 C18 C24 O7 8.3(4) . . . . ?
C19 C18 C24 O7 -173.6(3) . . . . ?
Cu3 O10 C25 O9 5.2(5) 1_655 . . . ?
Cu3 O10 C25 C20 -175.25(19) 1_655 . . . ?
C21 C20 C25 O9 176.5(3) . . . . ?
C19 C20 C25 O9 -2.4(4) . . . . ?
C21 C20 C25 O10 -3.1(4) . . . . ?
C19 C20 C25 O10 178.1(3) . . . . ?
C21 C22 C26 O12 -174.1(3) . . . . ?
C23 C22 C26 O12 2.3(5) . . . . ?
C21 C22 C26 O11 4.1(4) . . . . ?
C23 C22 C26 O11 -179.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H1W O17 0.886(19) 1.85(2) 2.705(4) 162(4) 2_675
O13 H2W O16 0.844(18) 2.26(2) 2.949(3) 139(3) 2_565
O14 H3W O9 0.875(19) 1.96(3) 2.723(4) 145(4) 2_665
O14 H4W O18 0.880(18) 1.87(2) 2.729(4) 166(4) 2_565
O15 H5W O5 0.752(16) 1.970(17) 2.706(3) 166(4) 2_676
O15 H6W O3 0.817(14) 2.640(14) 3.181(3) 125.2(14) 1_445
O16 H7W O4 0.861(17) 1.844(18) 2.696(3) 171(3) 2_675
O16 H8W O6 0.866(17) 1.703(19) 2.558(3) 169(3) 2_575
O17 H9W O8 0.882(18) 1.960(18) 2.835(4) 171(3) .
O17 H10W O19 0.882(18) 1.96(2) 2.786(4) 156(3) 1_545
O18 H12W O8 0.931(18) 1.77(2) 2.696(3) 172(4) .
O19 H13W O9 0.874(18) 1.862(19) 2.727(3) 170(4) 1_565
O19 H14W O12 0.892(19) 1.97(2) 2.838(4) 164(4) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.80
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_CuitpbtcEtOH
_database_code_depnum_ccdc_archive 'CCDC 1439016'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 Cu4 N10 O14, 2(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C38 H46 Cu4 N10 O18'
_chemical_formula_weight         1185.01

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_space_group_name_Hall           '-P 2ybc'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5634(5)
_cell_length_b                   10.1057(5)
_cell_length_c                   18.1729(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.024(5)
_cell_angle_gamma                90.00
_cell_volume                     2228.40(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4290
_cell_measurement_theta_max      29.3970
_cell_measurement_theta_min      3.0340

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3842
_exptl_absorpt_correction_T_max  0.5893
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12154
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         26.80
_reflns_number_total             4761
_reflns_number_gt                3902
_reflns_threshold_expression     >2sigma(I)


_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_collection       
;
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_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0413P)²+1.2211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4761
_refine_ls_number_parameters     325
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.01556(3) 0.33758(3) 0.500775(18) 0.01644(10) Uani 1 1 d . . .
Cu2 Cu 0.24657(2) 0.55102(3) 0.576315(18) 0.01468(10) Uani 1 1 d . . .
O1 O 0.10519(14) 0.3294(2) 0.42619(11) 0.0199(4) Uani 1 1 d . . .
O2 O 0.26287(15) 0.3615(2) 0.51572(11) 0.0242(5) Uani 1 1 d . . .
O3 O 0.59768(14) 0.4156(2) 0.41630(11) 0.0194(4) Uani 1 1 d . . .
O4 O 0.62839(17) 0.2432(2) 0.34973(15) 0.0398(6) Uani 1 1 d . . .
O5 O 0.29094(15) 0.0340(2) 0.17669(11) 0.0247(5) Uani 1 1 d . . .
O6 O 0.13069(16) 0.0554(2) 0.20656(12) 0.0278(5) Uani 1 1 d . . .
O7 O 0.08921(14) 0.5431(2) 0.56362(11) 0.0194(4) Uani 1 1 d D . .
H1W H 0.083(3) 0.522(3) 0.6073(12) 0.023 Uiso 1 1 d D . .
O8 O -0.0276(2) -0.1095(3) 0.23320(13) 0.0396(6) Uani 1 1 d D . .
H2W H -0.049(3) -0.141(3) 0.1871(13) 0.048 Uiso 1 1 d D . .
H3W H 0.028(2) -0.057(3) 0.236(2) 0.048 Uiso 1 1 d D . .
O9 O 0.5078(2) 0.1813(3) 0.1161(2) 0.0676(9) Uani 1 1 d . . .
H9A H 0.4600 0.1239 0.1067 0.101 Uiso 1 1 calc R . .
N1 N -0.09989(18) 0.3281(2) 0.56272(13) 0.0197(5) Uani 1 1 d . . .
N2 N -0.20746(18) 0.3569(2) 0.52597(13) 0.0203(5) Uani 1 1 d . . .
N3 N -0.20126(18) 0.3027(3) 0.64304(13) 0.0205(5) Uani 1 1 d . . .
N4 N -0.1852(2) 0.5337(3) 0.86372(14) 0.0250(6) Uani 1 1 d . . .
N5 N -0.09404(19) 0.6768(2) 0.94795(14) 0.0213(5) Uani 1 1 d . . .
C1 C -0.2344(2) 0.2623(3) 0.71195(16) 0.0230(7) Uani 1 1 d . . .
H1A H -0.2175 0.1692 0.7215 0.028 Uiso 1 1 calc R . .
H1B H -0.3135 0.2729 0.7027 0.028 Uiso 1 1 calc R . .
C2 C -0.1776(2) 0.3413(3) 0.78278(17) 0.0249(7) Uani 1 1 d . . .
H2A H -0.1743 0.2876 0.8276 0.030 Uiso 1 1 calc R . .
H2B H -0.1025 0.3602 0.7812 0.030 Uiso 1 1 calc R . .
C3 C -0.2353(3) 0.4703(3) 0.79014(18) 0.0275(7) Uani 1 1 d . . .
H3A H -0.2302 0.5294 0.7491 0.033 Uiso 1 1 calc R . .
H3B H -0.3126 0.4534 0.7858 0.033 Uiso 1 1 calc R . .
C4 C -0.0993(2) 0.2950(3) 0.63259(17) 0.0249(7) Uani 1 1 d . . .
H4A H -0.0368 0.2696 0.6699 0.030 Uiso 1 1 calc R . .
C5 C -0.2661(2) 0.3408(3) 0.57504(17) 0.0231(7) Uani 1 1 d . . .
H5A H -0.3419 0.3537 0.5646 0.028 Uiso 1 1 calc R . .
C6 C -0.1315(2) 0.6489(3) 0.87499(18) 0.0233(7) Uani 1 1 d . . .
H6A H -0.1216 0.7031 0.8359 0.028 Uiso 1 1 calc R . .
C7 C -0.1263(3) 0.5719(3) 0.98541(18) 0.0301(7) Uani 1 1 d . . .
H7A H -0.1117 0.5636 1.0381 0.036 Uiso 1 1 calc R . .
C8 C -0.1820(3) 0.4832(3) 0.93496(18) 0.0311(8) Uani 1 1 d . . .
H8A H -0.2123 0.4039 0.9457 0.037 Uiso 1 1 calc R . .
C9 C 0.2740(2) 0.2843(3) 0.39593(15) 0.0174(6) Uani 1 1 d . . .
C10 C 0.3841(2) 0.3224(3) 0.40779(16) 0.0191(6) Uani 1 1 d . . .
H10A H 0.4160 0.3783 0.4482 0.023 Uiso 1 1 calc R . .
C11 C 0.4464(2) 0.2776(3) 0.35976(15) 0.0174(6) Uani 1 1 d . . .
C12 C 0.3980(2) 0.1945(3) 0.29911(16) 0.0201(6) Uani 1 1 d . . .
H12A H 0.4397 0.1632 0.2673 0.024 Uiso 1 1 calc R . .
C13 C 0.2881(2) 0.1579(3) 0.28566(16) 0.0173(6) Uani 1 1 d . . .
C14 C 0.2269(2) 0.2028(3) 0.33487(15) 0.0175(6) Uani 1 1 d . . .
H14A H 0.1535 0.1777 0.3265 0.021 Uiso 1 1 calc R . .
C15 C 0.2108(2) 0.3293(3) 0.45091(16) 0.0173(6) Uani 1 1 d . . .
C16 C 0.5666(2) 0.3130(3) 0.37497(17) 0.0213(6) Uani 1 1 d . . .
C17 C 0.2316(2) 0.0753(3) 0.21819(15) 0.0165(6) Uani 1 1 d . . .
C18 C 0.4573(6) 0.3088(8) 0.1196(5) 0.129(3) Uani 1 1 d . . .
H18A H 0.3786 0.2995 0.0974 0.155 Uiso 1 1 calc R . .
H18B H 0.4676 0.3315 0.1728 0.155 Uiso 1 1 calc R . .
C19 C 0.4931(10) 0.4121(9) 0.0849(10) 0.282(9) Uani 1 1 d . . .
H19A H 0.4551 0.4911 0.0928 0.424 Uiso 1 1 calc R . .
H19B H 0.4788 0.3947 0.0313 0.424 Uiso 1 1 calc R . .
H19C H 0.5709 0.4236 0.1061 0.424 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 O7 1.9387(19) 3_566 ?
Cu1 O1 1.9756(18) . ?
Cu1 N5 2.001(2) 2_546 ?
Cu1 N1 2.056(2) . ?
Cu1 O7 2.434(2) . ?
Cu2 O7 1.9318(18) . ?
Cu2 O3 1.9556(17) 3_666 ?
Cu2 O5 1.9620(19) 4_566 ?
Cu2 N2 2.022(2) 3_566 ?
Cu2 O2 2.245(2) . ?
O1 C15 1.286(3) . ?
O2 C15 1.234(3) . ?
O3 C16 1.280(4) . ?
O3 Cu2 1.9556(17) 3_666 ?
O4 C16 1.223(4) . ?
O5 C17 1.261(3) . ?
O5 Cu2 1.9620(19) 4_565 ?
O6 C17 1.246(3) . ?
O7 Cu1 1.9387(19) 3_566 ?
O7 H1W 0.845(18) . ?
O8 H2W 0.869(18) . ?
O8 H3W 0.865(18) . ?
O9 C18 1.445(8) . ?
O9 H9A 0.8200 . ?
N1 C4 1.311(4) . ?
N1 N2 1.375(3) . ?
N2 C5 1.306(4) . ?
N2 Cu2 2.022(2) 3_566 ?
N3 C4 1.345(4) . ?
N3 C5 1.348(4) . ?
N3 C1 1.476(3) . ?
N4 C6 1.335(4) . ?
N4 C8 1.382(4) . ?
N4 C3 1.469(4) . ?
N5 C6 1.317(4) . ?
N5 C7 1.377(4) . ?
N5 Cu1 2.001(2) 2_556 ?
C1 C2 1.525(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.514(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.341(5) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C14 1.385(4) . ?
C9 C10 1.399(4) . ?
C9 C15 1.498(4) . ?
C10 C11 1.390(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.394(4) . ?
C11 C16 1.507(4) . ?
C12 C13 1.389(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.398(4) . ?
C13 C17 1.501(4) . ?
C14 H14A 0.9300 . ?
C18 C19 1.355(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O7 Cu1 O1 91.75(8) 3_566 . ?
O7 Cu1 N5 164.10(10) 3_566 2_546 ?
O1 Cu1 N5 89.18(9) . 2_546 ?
O7 Cu1 N1 83.95(8) 3_566 . ?
O1 Cu1 N1 169.16(9) . . ?
N5 Cu1 N1 92.26(9) 2_546 . ?
O7 Cu1 O7 82.44(8) 3_566 . ?
O1 Cu1 O7 98.21(7) . . ?
N5 Cu1 O7 113.13(9) 2_546 . ?
N1 Cu1 O7 91.11(8) . . ?
O7 Cu2 O3 171.96(9) . 3_666 ?
O7 Cu2 O5 97.36(8) . 4_566 ?
O3 Cu2 O5 88.50(8) 3_666 4_566 ?
O7 Cu2 N2 84.96(8) . 3_566 ?
O3 Cu2 N2 89.08(8) 3_666 3_566 ?
O5 Cu2 N2 177.39(9) 4_566 3_566 ?
O7 Cu2 O2 97.27(8) . . ?
O3 Cu2 O2 87.94(8) 3_666 . ?
O5 Cu2 O2 92.43(9) 4_566 . ?
N2 Cu2 O2 88.46(9) 3_566 . ?
C15 O1 Cu1 118.72(17) . . ?
C15 O2 Cu2 126.91(19) . . ?
C16 O3 Cu2 109.11(17) . 3_666 ?
C17 O5 Cu2 129.15(17) . 4_565 ?
Cu2 O7 Cu1 124.05(10) . 3_566 ?
Cu2 O7 Cu1 110.14(9) . . ?
Cu1 O7 Cu1 97.56(8) 3_566 . ?
Cu2 O7 H1W 104(2) . . ?
Cu1 O7 H1W 121(2) 3_566 . ?
Cu1 O7 H1W 96(2) . . ?
H2W O8 H3W 108(2) . . ?
C18 O9 H9A 109.5 . . ?
C4 N1 N2 106.4(2) . . ?
C4 N1 Cu1 135.58(19) . . ?
N2 N1 Cu1 117.94(17) . . ?
C5 N2 N1 107.4(2) . . ?
C5 N2 Cu2 129.74(19) . 3_566 ?
N1 N2 Cu2 121.20(17) . 3_566 ?
C4 N3 C5 105.0(2) . . ?
C4 N3 C1 126.3(2) . . ?
C5 N3 C1 128.3(2) . . ?
C6 N4 C8 106.7(3) . . ?
C6 N4 C3 126.9(3) . . ?
C8 N4 C3 126.4(3) . . ?
C6 N5 C7 105.0(2) . . ?
C6 N5 Cu1 130.3(2) . 2_556 ?
C7 N5 Cu1 124.6(2) . 2_556 ?
N3 C1 C2 113.5(2) . . ?
N3 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N3 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 113.3(2) . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
N4 C3 C2 110.7(3) . . ?
N4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
N4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 N3 110.8(2) . . ?
N1 C4 H4A 124.6 . . ?
N3 C4 H4A 124.6 . . ?
N2 C5 N3 110.3(2) . . ?
N2 C5 H5A 124.8 . . ?
N3 C5 H5A 124.8 . . ?
N5 C6 N4 112.0(3) . . ?
N5 C6 H6A 124.0 . . ?
N4 C6 H6A 124.0 . . ?
C8 C7 N5 110.1(3) . . ?
C8 C7 H7A 124.9 . . ?
N5 C7 H7A 124.9 . . ?
C7 C8 N4 106.1(3) . . ?
C7 C8 H8A 126.9 . . ?
N4 C8 H8A 126.9 . . ?
C14 C9 C10 119.2(2) . . ?
C14 C9 C15 121.6(2) . . ?
C10 C9 C15 119.2(2) . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 119.5(2) . . ?
C10 C11 C16 120.5(3) . . ?
C12 C11 C16 119.9(2) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 C17 122.0(3) . . ?
C14 C13 C17 118.8(2) . . ?
C9 C14 C13 120.9(2) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
O2 C15 O1 125.2(3) . . ?
O2 C15 C9 118.4(2) . . ?
O1 C15 C9 116.4(2) . . ?
O4 C16 O3 124.1(3) . . ?
O4 C16 C11 119.8(3) . . ?
O3 C16 C11 116.0(2) . . ?
O6 C17 O5 125.3(3) . . ?
O6 C17 C13 118.2(2) . . ?
O5 C17 C13 116.4(2) . . ?
C19 C18 O9 117.6(8) . . ?
C19 C18 H18A 107.9 . . ?
O9 C18 H18A 107.9 . . ?
C19 C18 H18B 107.9 . . ?
O9 C18 H18B 107.9 . . ?
H18A C18 H18B 107.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
O7 Cu1 O1 C15 140.3(2) 3_566 . . . ?
N5 Cu1 O1 C15 -55.6(2) 2_546 . . . ?
N1 Cu1 O1 C15 -153.3(4) . . . . ?
O7 Cu1 O1 C15 57.7(2) . . . . ?
O7 Cu2 O2 C15 53.3(2) . . . . ?
O3 Cu2 O2 C15 -120.6(2) 3_666 . . . ?
O5 Cu2 O2 C15 151.0(2) 4_566 . . . ?
N2 Cu2 O2 C15 -31.4(2) 3_566 . . . ?
O5 Cu2 O7 Cu1 155.34(13) 4_566 . . 3_566 ?
N2 Cu2 O7 Cu1 -23.45(13) 3_566 . . 3_566 ?
O2 Cu2 O7 Cu1 -111.25(13) . . . 3_566 ?
O5 Cu2 O7 Cu1 -90.02(10) 4_566 . . . ?
N2 Cu2 O7 Cu1 91.19(10) 3_566 . . . ?
O2 Cu2 O7 Cu1 3.40(9) . . . . ?
O7 Cu1 O7 Cu2 -130.56(13) 3_566 . . . ?
O1 Cu1 O7 Cu2 -39.87(10) . . . . ?
N5 Cu1 O7 Cu2 52.76(12) 2_546 . . . ?
N1 Cu1 O7 Cu2 145.69(10) . . . . ?
O7 Cu1 O7 Cu1 0.0 3_566 . . 3_566 ?
O1 Cu1 O7 Cu1 90.69(8) . . . 3_566 ?
N5 Cu1 O7 Cu1 -176.68(9) 2_546 . . 3_566 ?
N1 Cu1 O7 Cu1 -83.75(9) . . . 3_566 ?
O7 Cu1 N1 C4 -159.4(3) 3_566 . . . ?
O1 Cu1 N1 C4 133.6(4) . . . . ?
N5 Cu1 N1 C4 36.1(3) 2_546 . . . ?
O7 Cu1 N1 C4 -77.1(3) . . . . ?
O7 Cu1 N1 N2 23.8(2) 3_566 . . . ?
O1 Cu1 N1 N2 -43.2(6) . . . . ?
N5 Cu1 N1 N2 -140.7(2) 2_546 . . . ?
O7 Cu1 N1 N2 106.1(2) . . . . ?
C4 N1 N2 C5 0.4(3) . . . . ?
Cu1 N1 N2 C5 178.1(2) . . . . ?
C4 N1 N2 Cu2 167.2(2) . . . 3_566 ?
Cu1 N1 N2 Cu2 -15.1(3) . . . 3_566 ?
C4 N3 C1 C2 62.5(4) . . . . ?
C5 N3 C1 C2 -125.4(3) . . . . ?
N3 C1 C2 C3 85.0(3) . . . . ?
C6 N4 C3 C2 115.1(3) . . . . ?
C8 N4 C3 C2 -62.9(4) . . . . ?
C1 C2 C3 N4 172.9(2) . . . . ?
N2 N1 C4 N3 -0.8(4) . . . . ?
Cu1 N1 C4 N3 -177.9(2) . . . . ?
C5 N3 C4 N1 0.9(4) . . . . ?
C1 N3 C4 N1 174.5(3) . . . . ?
N1 N2 C5 N3 0.2(3) . . . . ?
Cu2 N2 C5 N3 -165.2(2) 3_566 . . . ?
C4 N3 C5 N2 -0.6(4) . . . . ?
C1 N3 C5 N2 -174.0(3) . . . . ?
C7 N5 C6 N4 0.0(3) . . . . ?
Cu1 N5 C6 N4 -176.30(19) 2_556 . . . ?
C8 N4 C6 N5 -0.1(4) . . . . ?
C3 N4 C6 N5 -178.4(3) . . . . ?
C6 N5 C7 C8 0.1(4) . . . . ?
Cu1 N5 C7 C8 176.7(2) 2_556 . . . ?
N5 C7 C8 N4 -0.2(4) . . . . ?
C6 N4 C8 C7 0.2(4) . . . . ?
C3 N4 C8 C7 178.5(3) . . . . ?
C14 C9 C10 C11 -1.1(4) . . . . ?
C15 C9 C10 C11 177.1(3) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C9 C10 C11 C16 -176.8(3) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C16 C11 C12 C13 178.2(3) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
C11 C12 C13 C17 176.3(3) . . . . ?
C10 C9 C14 C13 0.5(4) . . . . ?
C15 C9 C14 C13 -177.7(3) . . . . ?
C12 C13 C14 C9 0.9(4) . . . . ?
C17 C13 C14 C9 -177.1(3) . . . . ?
Cu2 O2 C15 O1 -53.0(4) . . . . ?
Cu2 O2 C15 C9 127.9(2) . . . . ?
Cu1 O1 C15 O2 -16.2(4) . . . . ?
Cu1 O1 C15 C9 162.95(19) . . . . ?
C14 C9 C15 O2 155.8(3) . . . . ?
C10 C9 C15 O2 -22.4(4) . . . . ?
C14 C9 C15 O1 -23.4(4) . . . . ?
C10 C9 C15 O1 158.4(3) . . . . ?
Cu2 O3 C16 O4 5.1(4) 3_666 . . . ?
Cu2 O3 C16 C11 -176.73(19) 3_666 . . . ?
C10 C11 C16 O4 156.6(3) . . . . ?
C12 C11 C16 O4 -20.5(4) . . . . ?
C10 C11 C16 O3 -21.6(4) . . . . ?
C12 C11 C16 O3 161.2(3) . . . . ?
Cu2 O5 C17 O6 9.0(4) 4_565 . . . ?
Cu2 O5 C17 C13 -169.29(19) 4_565 . . . ?
C12 C13 C17 O6 -174.3(3) . . . . ?
C14 C13 C17 O6 3.5(4) . . . . ?
C12 C13 C17 O5 4.1(4) . . . . ?
C14 C13 C17 O5 -178.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H1W O6 0.845(18) 1.91(2) 2.703(3) 155(3) 4_566
O8 H2W O1 0.869(18) 2.02(2) 2.874(3) 167(4) 2_545
O8 H3W O6 0.865(18) 1.90(2) 2.732(3) 162(3) .
O9 H9A O3 0.82 2.23 2.984(4) 153.0 2_645

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.80
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_Cuitpsip
_database_code_depnum_ccdc_archive 'CCDC 1439017'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H38 Cu4 N10 O20 S2, 4(H2 O)'
_chemical_formula_sum            'C32 H46 Cu4 N10 O24 S2'
_chemical_formula_weight         1273.07

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'
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'
Cu Cu 0.3201 1.2651 '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'


_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_space_group_name_Hall           '-P 1'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1345(7)
_cell_length_b                   10.6740(7)
_cell_length_c                   11.4983(9)
_cell_angle_alpha                98.733(6)
_cell_angle_beta                 113.119(7)
_cell_angle_gamma                92.033(5)
_cell_volume                     1124.48(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3184
_cell_measurement_theta_max      29.7450
_cell_measurement_theta_min      2.9610


_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    2.059
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4930
_exptl_absorpt_correction_T_max  0.6835
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9376
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         26.80
_reflns_number_total             4806
_reflns_number_gt                3817
_reflns_threshold_expression     >2sigma(I)


_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_collection       
;
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_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTl'
_computing_publication_material  'Bruker SHELXTL'



_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0310P)²+0.3400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4806
_refine_ls_number_parameters     361
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.16597(4) 0.25774(3) 0.17307(4) 0.01333(11) Uani 1 1 d . . .
Cu2 Cu 0.08154(4) -0.05536(3) 0.13914(4) 0.01648(12) Uani 1 1 d . . .
S1 S -0.24336(8) 0.64676(7) 0.29667(8) 0.01728(19) Uani 1 1 d . . .
O1 O -0.0371(2) 0.33135(18) 0.0256(2) 0.0160(5) Uani 1 1 d . . .
O2 O -0.1994(2) 0.16020(18) -0.0707(2) 0.0171(5) Uani 1 1 d . . .
O3 O -0.6375(2) 0.13314(18) 0.0224(2) 0.0205(5) Uani 1 1 d . . .
O4 O -0.7057(2) 0.31455(18) 0.0953(2) 0.0207(5) Uani 1 1 d . . .
O5 O -0.2258(3) 0.75312(19) 0.2362(2) 0.0254(6) Uani 1 1 d . . .
O6 O -0.3501(2) 0.66543(19) 0.3508(2) 0.0253(6) Uani 1 1 d . . .
O7 O -0.1081(3) 0.6145(2) 0.3861(3) 0.0325(6) Uani 1 1 d . . .
O8 O 0.1322(2) 0.08861(18) 0.0804(2) 0.0159(5) Uani 1 1 d D . .
H1W H 0.196(3) 0.074(3) 0.052(3) 0.019 Uiso 1 1 d D . .
O9 O 0.0004(2) -0.20709(18) 0.1767(2) 0.0188(5) Uani 1 1 d D . .
H2W H -0.072(3) -0.218(3) 0.196(3) 0.023 Uiso 1 1 d D . .
H3W H -0.006(3) -0.265(3) 0.113(2) 0.023 Uiso 1 1 d D . .
O10 O 0.3040(3) -0.0228(3) 0.3527(3) 0.0519(9) Uani 1 1 d GD . .
H4W H 0.382(3) -0.047(4) 0.345(4) 0.062 Uiso 1 1 d D . .
H5W H 0.334(4) 0.022(4) 0.432(2) 0.062 Uiso 1 1 d D . .
O11 O 0.5818(3) -0.0854(2) 0.3779(3) 0.0403(7) Uani 1 1 d GD . .
H6W H 0.588(4) -0.1673(18) 0.361(4) 0.048 Uiso 1 1 d D . .
H7W H 0.578(5) -0.058(3) 0.308(3) 0.048 Uiso 1 1 d D . .
O12 O -0.4019(3) 0.0158(2) 0.1793(3) 0.0303(6) Uani 1 1 d GD . .
H8W H -0.384(4) -0.033(3) 0.119(3) 0.036 Uiso 1 1 d D . .
H9W H -0.477(3) 0.053(3) 0.137(3) 0.036 Uiso 1 1 d D . .
N1 N 0.0521(3) 0.1940(2) 0.2667(3) 0.0153(6) Uani 1 1 d . . .
N2 N 0.0050(3) 0.0662(2) 0.2433(3) 0.0149(6) Uani 1 1 d . . .
N3 N -0.0821(3) 0.1685(2) 0.3718(3) 0.0145(6) Uani 1 1 d . . .
N4 N -0.2186(3) 0.5704(2) 0.7198(3) 0.0166(6) Uani 1 1 d . . .
N5 N -0.3174(3) 0.3998(2) 0.5708(3) 0.0171(6) Uani 1 1 d . . .
C1 C -0.1692(3) 0.1981(3) 0.4468(3) 0.0177(7) Uani 1 1 d . . .
H1A H -0.1066 0.2381 0.5352 0.021 Uiso 1 1 calc R . .
H1B H -0.2203 0.1196 0.4494 0.021 Uiso 1 1 calc R . .
C2 C -0.2769(3) 0.2884(3) 0.3839(4) 0.0221(8) Uani 1 1 d . . .
H2A H -0.2235 0.3683 0.3877 0.027 Uiso 1 1 calc R . .
H2B H -0.3306 0.2508 0.2930 0.027 Uiso 1 1 calc R . .
C3 C -0.3840(3) 0.3187(3) 0.4436(4) 0.0230(8) Uani 1 1 d . . .
H3A H -0.4607 0.3617 0.3867 0.028 Uiso 1 1 calc R . .
H3B H -0.4282 0.2389 0.4511 0.028 Uiso 1 1 calc R . .
C4 C -0.0020(3) 0.2521(3) 0.3433(3) 0.0159(7) Uani 1 1 d . . .
H4A H 0.0129 0.3404 0.3744 0.019 Uiso 1 1 calc R . .
C5 C -0.0747(3) 0.0541(3) 0.3074(3) 0.0170(7) Uani 1 1 d . . .
H5A H -0.1206 -0.0235 0.3085 0.020 Uiso 1 1 calc R . .
C6 C -0.2860(3) 0.5272(3) 0.5954(3) 0.0183(7) Uani 1 1 d . . .
H6A H -0.3092 0.5787 0.5321 0.022 Uiso 1 1 calc R . .
C7 C -0.2069(4) 0.4650(3) 0.7785(4) 0.0215(8) Uani 1 1 d . . .
H7A H -0.1640 0.4660 0.8675 0.026 Uiso 1 1 calc R . .
C8 C -0.2670(4) 0.3608(3) 0.6870(4) 0.0238(8) Uani 1 1 d . . .
H8A H -0.2733 0.2765 0.7005 0.029 Uiso 1 1 calc R . .
C9 C -0.2612(3) 0.3343(3) 0.0450(3) 0.0120(6) Uani 1 1 d . . .
C10 C -0.3957(3) 0.2708(3) 0.0179(3) 0.0124(6) Uani 1 1 d . . .
H10A H -0.4239 0.1898 -0.0347 0.015 Uiso 1 1 calc R . .
C11 C -0.4878(3) 0.3267(3) 0.0685(3) 0.0127(7) Uani 1 1 d . . .
C12 C -0.4463(3) 0.4477(3) 0.1459(3) 0.0134(7) Uani 1 1 d . . .
H12A H -0.5096 0.4877 0.1779 0.016 Uiso 1 1 calc R . .
C13 C -0.3110(3) 0.5080(2) 0.1750(3) 0.0119(6) Uani 1 1 d . . .
C14 C -0.2183(3) 0.4524(3) 0.1248(3) 0.0138(7) Uani 1 1 d . . .
H14A H -0.1270 0.4947 0.1448 0.017 Uiso 1 1 calc R . .
C15 C -0.1580(3) 0.2711(3) -0.0034(3) 0.0122(6) Uani 1 1 d . . .
C16 C -0.6214(3) 0.2521(3) 0.0586(3) 0.0125(6) 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 O8 1.897(2) . ?
Cu1 O4 1.970(2) 1_655 ?
Cu1 N4 1.974(3) 2_566 ?
Cu1 N1 2.024(3) . ?
Cu1 O1 2.347(2) . ?
Cu2 O8 1.901(2) . ?
Cu2 O2 1.965(2) 2 ?
Cu2 O9 1.970(2) . ?
Cu2 N2 2.012(3) . ?
Cu2 O8 2.564(2) 2 ?
Cu2 O10 2.564(3) . ?
S1 O7 1.445(2) . ?
S1 O6 1.450(2) . ?
S1 O5 1.458(2) . ?
S1 C13 1.779(3) . ?
O1 C15 1.259(3) . ?
O2 C15 1.268(3) . ?
O2 Cu2 1.965(2) 2 ?
O3 C16 1.259(3) . ?
O4 C16 1.261(3) . ?
O4 Cu1 1.970(2) 1_455 ?
O8 H1W 0.844(18) . ?
O9 H2W 0.857(17) . ?
O9 H3W 0.861(17) . ?
O10 H4W 0.877(18) . ?
O10 H5W 0.887(18) . ?
O11 H6W 0.877(18) . ?
O11 H7W 0.886(18) . ?
O12 H8W 0.889(18) . ?
O12 H9W 0.874(17) . ?
N1 C4 1.303(4) . ?
N1 N2 1.379(3) . ?
N2 C5 1.304(4) . ?
N3 C4 1.344(4) . ?
N3 C5 1.349(4) . ?
N3 C1 1.469(4) . ?
N4 C6 1.317(4) . ?
N4 C7 1.383(4) . ?
N4 Cu1 1.974(3) 2_566 ?
N5 C6 1.346(4) . ?
N5 C8 1.366(4) . ?
N5 C3 1.463(4) . ?
C1 C2 1.520(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.516(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9400 . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
C7 C8 1.345(5) . ?
C7 H7A 0.9400 . ?
C8 H8A 0.9400 . ?
C9 C14 1.384(4) . ?
C9 C10 1.398(4) . ?
C9 C15 1.500(4) . ?
C10 C11 1.387(4) . ?
C10 H10A 0.9400 . ?
C11 C12 1.399(4) . ?
C11 C16 1.502(4) . ?
C12 C13 1.386(4) . ?
C12 H12A 0.9400 . ?
C13 C14 1.389(4) . ?
C14 H14A 0.9400 . ?

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
O8 Cu1 O4 93.36(9) . 1_655 ?
O8 Cu1 N4 174.67(10) . 2_566 ?
O4 Cu1 N4 85.54(10) 1_655 2_566 ?
O8 Cu1 N1 86.40(9) . . ?
O4 Cu1 N1 174.17(10) 1_655 . ?
N4 Cu1 N1 94.16(10) 2_566 . ?
O8 Cu1 O1 95.89(8) . . ?
O4 Cu1 O1 93.34(8) 1_655 . ?
N4 Cu1 O1 89.39(9) 2_566 . ?
N1 Cu1 O1 92.48(9) . . ?
O8 Cu2 O2 91.16(9) . 2 ?
O8 Cu2 O9 171.13(10) . . ?
O2 Cu2 O9 90.75(9) 2 . ?
O8 Cu2 N2 86.84(9) . . ?
O2 Cu2 N2 166.73(10) 2 . ?
O9 Cu2 N2 93.24(10) . . ?
O8 Cu2 O8 82.24(8) . 2 ?
O2 Cu2 O8 92.65(8) 2 2 ?
O9 Cu2 O8 89.02(8) . 2 ?
N2 Cu2 O8 100.07(9) . 2 ?
O8 Cu2 O10 96.25(11) . . ?
O2 Cu2 O10 84.86(9) 2 . ?
O9 Cu2 O10 92.55(11) . . ?
N2 Cu2 O10 82.32(10) . . ?
O8 Cu2 O10 177.07(9) 2 . ?
O7 S1 O6 113.35(16) . . ?
O7 S1 O5 113.08(15) . . ?
O6 S1 O5 111.69(13) . . ?
O7 S1 C13 103.87(13) . . ?
O6 S1 C13 106.23(14) . . ?
O5 S1 C13 107.92(15) . . ?
C15 O1 Cu1 117.35(18) . . ?
C15 O2 Cu2 124.92(18) . 2 ?
C16 O4 Cu1 128.92(18) . 1_455 ?
Cu1 O8 Cu2 123.53(13) . . ?
Cu1 O8 H1W 110(2) . . ?
Cu2 O8 H1W 111(2) . . ?
Cu2 O9 H2W 131(2) . . ?
Cu2 O9 H3W 102(2) . . ?
H2W O9 H3W 110(2) . . ?
Cu2 O10 H4W 114(3) . . ?
Cu2 O10 H5W 139(3) . . ?
H4W O10 H5W 105(3) . . ?
H6W O11 H7W 103(2) . . ?
H8W O12 H9W 104(2) . . ?
C4 N1 N2 106.9(2) . . ?
C4 N1 Cu1 132.8(2) . . ?
N2 N1 Cu1 120.04(19) . . ?
C5 N2 N1 106.9(2) . . ?
C5 N2 Cu2 135.1(2) . . ?
N1 N2 Cu2 117.78(19) . . ?
C4 N3 C5 105.0(3) . . ?
C4 N3 C1 126.9(2) . . ?
C5 N3 C1 127.9(3) . . ?
C6 N4 C7 106.1(3) . . ?
C6 N4 Cu1 133.9(2) . 2_566 ?
C7 N4 Cu1 119.2(2) . 2_566 ?
C6 N5 C8 106.6(3) . . ?
C6 N5 C3 126.3(3) . . ?
C8 N5 C3 126.9(3) . . ?
N3 C1 C2 108.6(3) . . ?
N3 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N3 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
C3 C2 C1 114.9(3) . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N5 C3 C2 112.8(3) . . ?
N5 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
N5 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N1 C4 N3 110.7(3) . . ?
N1 C4 H4A 124.6 . . ?
N3 C4 H4A 124.6 . . ?
N2 C5 N3 110.6(3) . . ?
N2 C5 H5A 124.7 . . ?
N3 C5 H5A 124.7 . . ?
N4 C6 N5 111.2(3) . . ?
N4 C6 H6A 124.4 . . ?
N5 C6 H6A 124.4 . . ?
C8 C7 N4 108.6(3) . . ?
C8 C7 H7A 125.7 . . ?
N4 C7 H7A 125.7 . . ?
C7 C8 N5 107.5(3) . . ?
C7 C8 H8A 126.2 . . ?
N5 C8 H8A 126.2 . . ?
C14 C9 C10 119.8(3) . . ?
C14 C9 C15 119.6(3) . . ?
C10 C9 C15 120.4(3) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 C16 121.0(3) . . ?
C12 C11 C16 118.5(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 S1 119.6(2) . . ?
C14 C13 S1 118.6(2) . . ?
C9 C14 C13 119.6(3) . . ?
C9 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
O1 C15 O2 124.7(3) . . ?
O1 C15 C9 118.0(3) . . ?
O2 C15 C9 117.3(2) . . ?
O3 C16 O4 124.8(3) . . ?
O3 C16 C11 118.9(2) . . ?
O4 C16 C11 116.2(2) . . ?

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
O8 Cu1 O1 C15 55.1(2) . . . . ?
O4 Cu1 O1 C15 148.8(2) 1_655 . . . ?
N4 Cu1 O1 C15 -125.7(2) 2_566 . . . ?
N1 Cu1 O1 C15 -31.6(2) . . . . ?
O4 Cu1 O8 Cu2 153.83(13) 1_655 . . . ?
N1 Cu1 O8 Cu2 -20.33(13) . . . . ?
O1 Cu1 O8 Cu2 -112.46(13) . . . . ?
O2 Cu2 O8 Cu1 -142.62(13) 2 . . . ?
N2 Cu2 O8 Cu1 24.25(14) . . . . ?
O8 Cu2 O8 Cu1 124.87(15) 2 . . . ?
O10 Cu2 O8 Cu1 -57.66(14) . . . . ?
O8 Cu1 N1 C4 -168.3(3) . . . . ?
N4 Cu1 N1 C4 17.0(3) 2_566 . . . ?
O1 Cu1 N1 C4 -72.5(3) . . . . ?
O8 Cu1 N1 N2 4.6(2) . . . . ?
N4 Cu1 N1 N2 -170.1(2) 2_566 . . . ?
O1 Cu1 N1 N2 100.4(2) . . . . ?
C4 N1 N2 C5 -0.2(3) . . . . ?
Cu1 N1 N2 C5 -174.7(2) . . . . ?
C4 N1 N2 Cu2 -175.1(2) . . . . ?
Cu1 N1 N2 Cu2 10.3(3) . . . . ?
O8 Cu2 N2 C5 167.9(3) . . . . ?
O2 Cu2 N2 C5 -110.5(4) 2 . . . ?
O9 Cu2 N2 C5 -3.2(3) . . . . ?
O8 Cu2 N2 C5 86.4(3) 2 . . . ?
O10 Cu2 N2 C5 -95.3(3) . . . . ?
O8 Cu2 N2 N1 -18.9(2) . . . . ?
O2 Cu2 N2 N1 62.7(5) 2 . . . ?
O9 Cu2 N2 N1 170.0(2) . . . . ?
O8 Cu2 N2 N1 -100.5(2) 2 . . . ?
O10 Cu2 N2 N1 77.8(2) . . . . ?
C4 N3 C1 C2 56.9(4) . . . . ?
C5 N3 C1 C2 -116.8(3) . . . . ?
N3 C1 C2 C3 174.8(3) . . . . ?
C6 N5 C3 C2 80.5(4) . . . . ?
C8 N5 C3 C2 -95.1(4) . . . . ?
C1 C2 C3 N5 70.8(4) . . . . ?
N2 N1 C4 N3 0.2(4) . . . . ?
Cu1 N1 C4 N3 173.8(2) . . . . ?
C5 N3 C4 N1 -0.2(4) . . . . ?
C1 N3 C4 N1 -175.0(3) . . . . ?
N1 N2 C5 N3 0.0(3) . . . . ?
Cu2 N2 C5 N3 173.7(2) . . . . ?
C4 N3 C5 N2 0.1(3) . . . . ?
C1 N3 C5 N2 174.8(3) . . . . ?
C7 N4 C6 N5 -0.4(3) . . . . ?
Cu1 N4 C6 N5 -169.4(2) 2_566 . . . ?
C8 N5 C6 N4 0.2(3) . . . . ?
C3 N5 C6 N4 -176.1(3) . . . . ?
C6 N4 C7 C8 0.5(4) . . . . ?
Cu1 N4 C7 C8 171.4(2) 2_566 . . . ?
N4 C7 C8 N5 -0.3(4) . . . . ?
C6 N5 C8 C7 0.1(3) . . . . ?
C3 N5 C8 C7 176.3(3) . . . . ?
C14 C9 C10 C11 1.4(4) . . . . ?
C15 C9 C10 C11 176.5(3) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C9 C10 C11 C16 -170.0(3) . . . . ?
C10 C11 C12 C13 -2.5(5) . . . . ?
C16 C11 C12 C13 168.3(3) . . . . ?
C11 C12 C13 C14 2.4(5) . . . . ?
C11 C12 C13 S1 -168.1(2) . . . . ?
O7 S1 C13 C12 123.6(2) . . . . ?
O6 S1 C13 C12 3.8(3) . . . . ?
O5 S1 C13 C12 -116.1(2) . . . . ?
O7 S1 C13 C14 -47.2(3) . . . . ?
O6 S1 C13 C14 -167.0(2) . . . . ?
O5 S1 C13 C14 73.1(3) . . . . ?
C10 C9 C14 C13 -1.5(5) . . . . ?
C15 C9 C14 C13 -176.6(3) . . . . ?
C12 C13 C14 C9 -0.5(5) . . . . ?
S1 C13 C14 C9 170.2(2) . . . . ?
Cu1 O1 C15 O2 -70.5(4) . . . . ?
Cu1 O1 C15 C9 109.4(2) . . . . ?
Cu2 O2 C15 O1 2.5(4) 2 . . . ?
Cu2 O2 C15 C9 -177.49(19) 2 . . . ?
C14 C9 C15 O1 -3.6(4) . . . . ?
C10 C9 C15 O1 -178.7(3) . . . . ?
C14 C9 C15 O2 176.4(3) . . . . ?
C10 C9 C15 O2 1.3(4) . . . . ?
Cu1 O4 C16 O3 26.6(5) 1_455 . . . ?
Cu1 O4 C16 C11 -149.1(2) 1_455 . . . ?
C10 C11 C16 O3 11.2(5) . . . . ?
C12 C11 C16 O3 -159.4(3) . . . . ?
C10 C11 C16 O4 -172.8(3) . . . . ?
C12 C11 C16 O4 16.5(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H1W O3 0.844(18) 1.95(2) 2.712(3) 150(3) 1_655
O9 H2W O5 0.857(17) 1.818(18) 2.675(3) 178(3) 1_545
O9 H3W O1 0.861(17) 1.864(19) 2.662(3) 153(3) 2
O10 H4W O11 0.877(18) 1.98(2) 2.830(4) 164(4) .
O10 H5W O11 0.887(18) 2.00(2) 2.876(4) 167(4) 2_656
O11 H6W O6 0.877(18) 1.92(2) 2.774(3) 166(4) 1_645
O11 H7W O12 0.886(18) 1.849(19) 2.728(4) 171(4) 1_655
O12 H8W O3 0.889(18) 1.892(19) 2.778(3) 174(3) 2_455
O12 H9W O3 0.874(17) 1.966(19) 2.835(3) 173(3) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.80
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.108

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