# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1538438'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H26 Cu2 N4 O8'
_chemical_formula_sum            'C32 H26 Cu2 N4 O8'
_chemical_formula_weight         721.65

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'


_space_group_crystal_system      Triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'



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

_cell_length_a                   10.8971(5)
_cell_length_b                   10.9070(6)
_cell_length_c                   13.6446(4)
_cell_angle_alpha                78.060(4)
_cell_angle_beta                 77.934(3)
_cell_angle_gamma                79.380(4)
_cell_volume                     1534.64(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5326
_cell_measurement_theta_max      28.9540
_cell_measurement_theta_min      3.2850

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light green'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.88294
_exptl_absorpt_correction_T_max  1.00000
_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            13595
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         26.80
_reflns_number_total             6571
_reflns_number_gt                5185
_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)+(0.0273P)²+0.2339P] 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         6571
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 -0.11696(3) 0.46777(3) 0.51152(2) 0.01780(10) Uani 1 1 d . . .
Cu2 Cu 0.51595(3) 0.12310(3) -0.01961(2) 0.01847(10) Uani 1 1 d . . .
O1 O -0.0710(2) 0.3636(2) 0.63803(14) 0.0337(5) Uani 1 1 d . . .
O2 O 0.1263(2) 0.40906(19) 0.61796(14) 0.0315(5) Uani 1 1 d . . .
O3 O 0.3469(2) -0.03598(19) 0.94247(15) 0.0338(5) Uani 1 1 d . . .
O4 O 0.3676(2) 0.17016(18) 0.90937(14) 0.0292(5) Uani 1 1 d . . .
O5 O -0.01574(19) 0.33010(18) 0.44280(15) 0.0292(5) Uani 1 1 d . . .
O6 O 0.17753(19) 0.38728(18) 0.41417(15) 0.0302(5) Uani 1 1 d . . .
O7 O 0.3987(2) 0.13595(17) 0.11027(13) 0.0296(5) Uani 1 1 d . . .
O8 O 0.3829(2) -0.07074(17) 0.14570(13) 0.0289(5) Uani 1 1 d . . .
N1 N -0.2965(2) 0.4085(2) 0.52659(17) 0.0236(5) Uani 1 1 d . . .
N2 N -0.4608(3) 0.3291(3) 0.5094(3) 0.0491(8) Uani 1 1 d . . .
N3 N 0.5938(2) 0.2951(2) -0.04764(16) 0.0241(5) Uani 1 1 d . . .
N4 N 0.6849(3) 0.4569(2) -0.0414(2) 0.0356(7) Uani 1 1 d . . .
C1 C -0.3879(3) 0.4129(3) 0.6128(2) 0.0364(8) Uani 1 1 d . . .
H1 H -0.3809 0.4448 0.6692 0.044 Uiso 1 1 calc R . .
C2 C -0.4887(4) 0.3641(3) 0.6034(3) 0.0542(11) Uani 1 1 d . . .
H2 H -0.5627 0.3558 0.6512 0.065 Uiso 1 1 calc R . .
C3 C -0.3443(3) 0.3576(3) 0.4651(2) 0.0337(7) Uani 1 1 d . . .
C4 C -0.2808(4) 0.3380(4) 0.3615(3) 0.0566(11) Uani 1 1 d . . .
H4A H -0.1976 0.3619 0.3476 0.085 Uiso 1 1 calc R . .
H4B H -0.3297 0.3890 0.3127 0.085 Uiso 1 1 calc R . .
H4C H -0.2740 0.2503 0.3568 0.085 Uiso 1 1 calc R . .
C5 C -0.5462(4) 0.2752(4) 0.4654(4) 0.0768(15) Uani 1 1 d . . .
H5A H -0.5353 0.3069 0.3927 0.092 Uiso 1 1 calc R . .
H5B H -0.6333 0.3031 0.4950 0.092 Uiso 1 1 calc R . .
C6 C -0.5219(4) 0.1319(3) 0.4834(4) 0.0544(11) Uani 1 1 d . . .
C7 C -0.4698(5) 0.0682(4) 0.4050(4) 0.0752(14) Uani 1 1 d . . .
H7 H -0.4490 0.1133 0.3396 0.090 Uiso 1 1 calc R . .
C8 C -0.5525(5) 0.0631(4) 0.5783(4) 0.0736(14) Uani 1 1 d . . .
H8 H -0.5889 0.1049 0.6326 0.088 Uiso 1 1 calc R . .
C9 C 0.6591(4) 0.3387(3) -0.1429(2) 0.0436(9) Uani 1 1 d . . .
H9 H 0.6640 0.3041 -0.2007 0.052 Uiso 1 1 calc R . .
C10 C 0.7143(4) 0.4374(3) -0.1406(3) 0.0527(11) Uani 1 1 d . . .
H10 H 0.7629 0.4836 -0.1951 0.063 Uiso 1 1 calc R . .
C11 C 0.6138(3) 0.3679(3) 0.0125(2) 0.0281(7) Uani 1 1 d . . .
C12 C 0.5711(4) 0.3495(3) 0.1244(2) 0.0501(10) Uani 1 1 d . . .
H12A H 0.5085 0.2935 0.1438 0.075 Uiso 1 1 calc R . .
H12B H 0.5350 0.4298 0.1442 0.075 Uiso 1 1 calc R . .
H12C H 0.6423 0.3135 0.1575 0.075 Uiso 1 1 calc R . .
C13 C 0.7297(3) 0.5541(3) -0.0036(3) 0.0457(9) Uani 1 1 d . . .
H13A H 0.6840 0.5601 0.0648 0.055 Uiso 1 1 calc R . .
H13B H 0.7118 0.6355 -0.0466 0.055 Uiso 1 1 calc R . .
C14 C 0.8701(3) 0.5242(3) -0.0022(3) 0.0399(8) Uani 1 1 d . . .
C15 C 0.9369(4) 0.6209(3) -0.0134(3) 0.0637(12) Uani 1 1 d . . .
H15 H 0.8960 0.7041 -0.0229 0.076 Uiso 1 1 calc R . .
C16 C 1.0651(4) 0.5969(4) -0.0109(4) 0.0773(15) Uani 1 1 d . . .
H16 H 1.1089 0.6647 -0.0184 0.093 Uiso 1 1 calc R . .
C17 C 0.0377(3) 0.3456(3) 0.66154(19) 0.0245(7) Uani 1 1 d . . .
C18 C 0.0639(3) 0.2343(3) 0.7435(2) 0.0261(7) Uani 1 1 d . . .
C19 C -0.0186(4) 0.1465(4) 0.7719(3) 0.0569(11) Uani 1 1 d . . .
H19 H -0.0922 0.1608 0.7443 0.068 Uiso 1 1 calc R . .
C20 C 0.0068(4) 0.0370(4) 0.8412(3) 0.0850(17) Uani 1 1 d . . .
H20 H -0.0493 -0.0220 0.8599 0.102 Uiso 1 1 calc R . .
C21 C 0.1153(4) 0.0162(4) 0.8821(3) 0.0583(11) Uani 1 1 d . . .
H21 H 0.1336 -0.0583 0.9273 0.070 Uiso 1 1 calc R . .
C22 C 0.1978(3) 0.1047(3) 0.8570(2) 0.0285(7) Uani 1 1 d . . .
C23 C 0.1711(3) 0.2145(3) 0.78796(18) 0.0237(6) Uani 1 1 d . . .
H23 H 0.2253 0.2753 0.7714 0.028 Uiso 1 1 calc R . .
C24 C 0.3140(3) 0.0782(3) 0.90661(19) 0.0255(7) Uani 1 1 d . . .
C25 C 0.1026(3) 0.3117(2) 0.41596(18) 0.0204(6) Uani 1 1 d . . .
C26 C 0.1590(3) 0.1852(2) 0.38709(19) 0.0218(6) Uani 1 1 d . . .
C27 C 0.1330(3) 0.0775(3) 0.4574(2) 0.0301(7) Uani 1 1 d . . .
H27 H 0.0804 0.0857 0.5196 0.036 Uiso 1 1 calc R . .
C28 C 0.1848(3) -0.0425(3) 0.4359(2) 0.0321(8) Uani 1 1 d . . .
H28 H 0.1711 -0.1143 0.4847 0.039 Uiso 1 1 calc R . .
C29 C 0.2566(3) -0.0539(3) 0.3414(2) 0.0249(7) Uani 1 1 d . . .
H29 H 0.2880 -0.1340 0.3255 0.030 Uiso 1 1 calc R . .
C30 C 0.2827(3) 0.0531(2) 0.26938(19) 0.0210(6) Uani 1 1 d . . .
C31 C 0.2347(3) 0.1727(3) 0.29376(19) 0.0218(6) Uani 1 1 d . . .
H31 H 0.2537 0.2446 0.2469 0.026 Uiso 1 1 calc R . .
C32 C 0.3607(3) 0.0387(3) 0.16741(19) 0.0223(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 O1 1.9653(19) . ?
Cu1 O5 1.9724(17) . ?
Cu1 O6 1.9905(18) 2_566 ?
Cu1 O2 1.9948(18) 2_566 ?
Cu1 N1 2.129(2) . ?
Cu1 Cu1 2.7066(7) 2_566 ?
Cu2 O8 1.9706(16) 2_655 ?
Cu2 O7 1.9707(17) . ?
Cu2 O4 1.989(2) 1_554 ?
Cu2 O3 1.991(2) 2_656 ?
Cu2 N3 2.131(2) . ?
Cu2 Cu2 2.6999(6) 2_655 ?
O1 C17 1.261(4) . ?
O2 C17 1.265(4) . ?
O2 Cu1 1.9948(18) 2_566 ?
O3 C24 1.255(3) . ?
O3 Cu2 1.991(2) 2_656 ?
O4 C24 1.261(4) . ?
O4 Cu2 1.989(2) 1_556 ?
O5 C25 1.255(3) . ?
O6 C25 1.256(3) . ?
O6 Cu1 1.9905(18) 2_566 ?
O7 C32 1.260(3) . ?
O8 C32 1.258(3) . ?
O8 Cu2 1.9706(16) 2_655 ?
N1 C3 1.328(4) . ?
N1 C1 1.375(4) . ?
N2 C3 1.350(4) . ?
N2 C2 1.371(5) . ?
N2 C5 1.467(5) . ?
N3 C11 1.325(4) . ?
N3 C9 1.380(4) . ?
N4 C11 1.352(4) . ?
N4 C10 1.376(4) . ?
N4 C13 1.467(4) . ?
C1 C2 1.345(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.478(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.514(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.362(6) . ?
C6 C8 1.364(6) . ?
C7 C8 1.386(6) 2_456 ?
C7 H7 0.9300 . ?
C8 C7 1.386(6) 2_456 ?
C8 H8 0.9300 . ?
C9 C10 1.335(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.483(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.507(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.355(5) . ?
C14 C16 1.373(5) 2_765 ?
C15 C16 1.379(6) . ?
C15 H15 0.9300 . ?
C16 C14 1.373(5) 2_765 ?
C16 H16 0.9300 . ?
C17 C18 1.500(4) . ?
C18 C19 1.376(5) . ?
C18 C23 1.389(4) . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(4) . ?
C22 C24 1.512(4) . ?
C23 H23 0.9300 . ?
C25 C26 1.500(3) . ?
C26 C31 1.383(3) . ?
C26 C27 1.386(4) . ?
C27 C28 1.391(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(3) . ?
C30 C32 1.493(3) . ?
C31 H31 0.9300 . ?

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 O5 86.23(9) . . ?
O1 Cu1 O6 88.51(9) . 2_566 ?
O5 Cu1 O6 165.86(9) . 2_566 ?
O1 Cu1 O2 166.28(9) . 2_566 ?
O5 Cu1 O2 93.94(8) . 2_566 ?
O6 Cu1 O2 88.08(8) 2_566 2_566 ?
O1 Cu1 N1 96.94(9) . . ?
O5 Cu1 N1 96.54(9) . . ?
O6 Cu1 N1 97.12(8) 2_566 . ?
O2 Cu1 N1 96.67(9) 2_566 . ?
O1 Cu1 Cu1 82.66(7) . 2_566 ?
O5 Cu1 Cu1 80.54(6) . 2_566 ?
O6 Cu1 Cu1 85.78(6) 2_566 2_566 ?
O2 Cu1 Cu1 83.84(7) 2_566 2_566 ?
N1 Cu1 Cu1 177.06(6) . 2_566 ?
O8 Cu2 O7 165.90(8) 2_655 . ?
O8 Cu2 O4 87.72(8) 2_655 1_554 ?
O7 Cu2 O4 88.86(9) . 1_554 ?
O8 Cu2 O3 90.76(9) 2_655 2_656 ?
O7 Cu2 O3 89.43(9) . 2_656 ?
O4 Cu2 O3 166.69(9) 1_554 2_656 ?
O8 Cu2 N3 92.76(8) 2_655 . ?
O7 Cu2 N3 101.34(8) . . ?
O4 Cu2 N3 103.30(9) 1_554 . ?
O3 Cu2 N3 89.99(9) 2_656 . ?
O8 Cu2 Cu2 80.68(6) 2_655 2_655 ?
O7 Cu2 Cu2 85.70(6) . 2_655 ?
O4 Cu2 Cu2 90.89(6) 1_554 2_655 ?
O3 Cu2 Cu2 75.81(6) 2_656 2_655 ?
N3 Cu2 Cu2 164.18(7) . 2_655 ?
C17 O1 Cu1 124.95(19) . . ?
C17 O2 Cu1 122.24(19) . 2_566 ?
C24 O3 Cu2 132.7(2) . 2_656 ?
C24 O4 Cu2 114.46(18) . 1_556 ?
C25 O5 Cu1 126.87(18) . . ?
C25 O6 Cu1 119.16(17) . 2_566 ?
C32 O7 Cu2 120.85(16) . . ?
C32 O8 Cu2 127.09(17) . 2_655 ?
C3 N1 C1 105.7(3) . . ?
C3 N1 Cu1 131.6(2) . . ?
C1 N1 Cu1 122.7(2) . . ?
C3 N2 C2 107.5(3) . . ?
C3 N2 C5 127.2(4) . . ?
C2 N2 C5 125.2(4) . . ?
C11 N3 C9 105.3(3) . . ?
C11 N3 Cu2 133.46(19) . . ?
C9 N3 Cu2 120.27(19) . . ?
C11 N4 C10 107.4(3) . . ?
C11 N4 C13 127.9(3) . . ?
C10 N4 C13 124.7(3) . . ?
C2 C1 N1 110.0(3) . . ?
C2 C1 H1 125.0 . . ?
N1 C1 H1 125.0 . . ?
C1 C2 N2 106.3(3) . . ?
C1 C2 H2 126.9 . . ?
N2 C2 H2 126.9 . . ?
N1 C3 N2 110.5(3) . . ?
N1 C3 C4 125.0(3) . . ?
N2 C3 C4 124.5(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 112.4(3) . . ?
N2 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C8 118.3(4) . . ?
C7 C6 C5 120.8(4) . . ?
C8 C6 C5 120.9(4) . . ?
C6 C7 C8 120.7(4) . 2_456 ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 2_456 . ?
C6 C8 C7 121.0(4) . 2_456 ?
C6 C8 H8 119.5 . . ?
C7 C8 H8 119.5 2_456 . ?
C10 C9 N3 110.5(3) . . ?
C10 C9 H9 124.7 . . ?
N3 C9 H9 124.7 . . ?
C9 C10 N4 106.1(3) . . ?
C9 C10 H10 126.9 . . ?
N4 C10 H10 126.9 . . ?
N3 C11 N4 110.6(3) . . ?
N3 C11 C12 124.8(3) . . ?
N4 C11 C12 124.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 111.7(3) . . ?
N4 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N4 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C16 117.5(4) . 2_765 ?
C15 C14 C13 118.9(3) . . ?
C16 C14 C13 123.5(3) 2_765 . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C14 C16 C15 122.0(4) 2_765 . ?
C14 C16 H16 119.0 2_765 . ?
C15 C16 H16 119.0 . . ?
O1 C17 O2 125.2(3) . . ?
O1 C17 C18 116.0(3) . . ?
O2 C17 C18 118.7(3) . . ?
C19 C18 C23 119.3(3) . . ?
C19 C18 C17 118.5(3) . . ?
C23 C18 C17 122.1(3) . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 119.2(3) . . ?
C21 C22 C24 118.4(3) . . ?
C23 C22 C24 122.4(3) . . ?
C22 C23 C18 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
O3 C24 O4 126.1(3) . . ?
O3 C24 C22 115.4(3) . . ?
O4 C24 C22 118.5(3) . . ?
O5 C25 O6 126.2(2) . . ?
O5 C25 C26 116.2(3) . . ?
O6 C25 C26 117.5(2) . . ?
C31 C26 C27 119.5(2) . . ?
C31 C26 C25 122.5(2) . . ?
C27 C26 C25 118.0(2) . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 119.1(2) . . ?
C29 C30 C32 120.0(2) . . ?
C31 C30 C32 120.9(2) . . ?
C26 C31 C30 120.5(2) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
O8 C32 O7 125.3(2) . . ?
O8 C32 C30 116.6(2) . . ?
O7 C32 C30 118.1(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
O5 Cu1 O1 C17 72.3(2) . . . . ?
O6 Cu1 O1 C17 -94.6(2) 2_566 . . . ?
O2 Cu1 O1 C17 -18.9(5) 2_566 . . . ?
N1 Cu1 O1 C17 168.4(2) . . . . ?
Cu1 Cu1 O1 C17 -8.7(2) 2_566 . . . ?
O1 Cu1 O5 C25 -81.3(2) . . . . ?
O6 Cu1 O5 C25 -12.9(5) 2_566 . . . ?
O2 Cu1 O5 C25 85.0(2) 2_566 . . . ?
N1 Cu1 O5 C25 -177.9(2) . . . . ?
Cu1 Cu1 O5 C25 1.9(2) 2_566 . . . ?
O8 Cu2 O7 C32 21.1(5) 2_655 . . . ?
O4 Cu2 O7 C32 97.0(2) 1_554 . . . ?
O3 Cu2 O7 C32 -69.8(2) 2_656 . . . ?
N3 Cu2 O7 C32 -159.6(2) . . . . ?
Cu2 Cu2 O7 C32 6.1(2) 2_655 . . . ?
O1 Cu1 N1 C3 -124.2(3) . . . . ?
O5 Cu1 N1 C3 -37.2(3) . . . . ?
O6 Cu1 N1 C3 146.5(3) 2_566 . . . ?
O2 Cu1 N1 C3 57.6(3) 2_566 . . . ?
O1 Cu1 N1 C1 52.7(2) . . . . ?
O5 Cu1 N1 C1 139.6(2) . . . . ?
O6 Cu1 N1 C1 -36.7(2) 2_566 . . . ?
O2 Cu1 N1 C1 -125.6(2) 2_566 . . . ?
O8 Cu2 N3 C11 -151.7(3) 2_655 . . . ?
O7 Cu2 N3 C11 28.5(3) . . . . ?
O4 Cu2 N3 C11 120.0(3) 1_554 . . . ?
O3 Cu2 N3 C11 -60.9(3) 2_656 . . . ?
Cu2 Cu2 N3 C11 -86.8(3) 2_655 . . . ?
O8 Cu2 N3 C9 14.9(3) 2_655 . . . ?
O7 Cu2 N3 C9 -164.9(2) . . . . ?
O4 Cu2 N3 C9 -73.4(3) 1_554 . . . ?
O3 Cu2 N3 C9 105.7(3) 2_656 . . . ?
Cu2 Cu2 N3 C9 79.8(3) 2_655 . . . ?
C3 N1 C1 C2 0.6(3) . . . . ?
Cu1 N1 C1 C2 -177.0(2) . . . . ?
N1 C1 C2 N2 -0.4(4) . . . . ?
C3 N2 C2 C1 0.0(4) . . . . ?
C5 N2 C2 C1 -177.7(3) . . . . ?
C1 N1 C3 N2 -0.6(3) . . . . ?
Cu1 N1 C3 N2 176.67(19) . . . . ?
C1 N1 C3 C4 177.9(3) . . . . ?
Cu1 N1 C3 C4 -4.9(5) . . . . ?
C2 N2 C3 N1 0.3(4) . . . . ?
C5 N2 C3 N1 178.0(3) . . . . ?
C2 N2 C3 C4 -178.1(3) . . . . ?
C5 N2 C3 C4 -0.4(5) . . . . ?
C3 N2 C5 C6 87.6(5) . . . . ?
C2 N2 C5 C6 -95.1(5) . . . . ?
N2 C5 C6 C7 -110.0(5) . . . . ?
N2 C5 C6 C8 70.5(5) . . . . ?
C8 C6 C7 C8 -0.6(8) . . . 2_456 ?
C5 C6 C7 C8 179.9(4) . . . 2_456 ?
C7 C6 C8 C7 0.6(8) . . . 2_456 ?
C5 C6 C8 C7 -179.9(4) . . . 2_456 ?
C11 N3 C9 C10 -1.6(4) . . . . ?
Cu2 N3 C9 C10 -171.5(3) . . . . ?
N3 C9 C10 N4 0.6(5) . . . . ?
C11 N4 C10 C9 0.6(4) . . . . ?
C13 N4 C10 C9 178.0(3) . . . . ?
C9 N3 C11 N4 2.0(3) . . . . ?
Cu2 N3 C11 N4 170.0(2) . . . . ?
C9 N3 C11 C12 -174.5(3) . . . . ?
Cu2 N3 C11 C12 -6.5(5) . . . . ?
C10 N4 C11 N3 -1.7(4) . . . . ?
C13 N4 C11 N3 -178.9(3) . . . . ?
C10 N4 C11 C12 174.8(3) . . . . ?
C13 N4 C11 C12 -2.4(5) . . . . ?
C11 N4 C13 C14 107.1(4) . . . . ?
C10 N4 C13 C14 -69.7(4) . . . . ?
N4 C13 C14 C15 151.3(3) . . . . ?
N4 C13 C14 C16 -29.3(5) . . . 2_765 ?
C16 C14 C15 C16 -0.4(8) 2_765 . . . ?
C13 C14 C15 C16 179.0(4) . . . . ?
C14 C15 C16 C14 0.4(8) . . . 2_765 ?
Cu1 O1 C17 O2 14.0(4) . . . . ?
Cu1 O1 C17 C18 -161.89(18) . . . . ?
Cu1 O2 C17 O1 -10.2(4) 2_566 . . . ?
Cu1 O2 C17 C18 165.63(18) 2_566 . . . ?
O1 C17 C18 C19 13.1(4) . . . . ?
O2 C17 C18 C19 -163.1(3) . . . . ?
O1 C17 C18 C23 -169.8(2) . . . . ?
O2 C17 C18 C23 14.0(4) . . . . ?
C23 C18 C19 C20 -2.4(6) . . . . ?
C17 C18 C19 C20 174.8(4) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C19 C20 C21 C22 1.7(8) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C20 C21 C22 C24 178.4(4) . . . . ?
C21 C22 C23 C18 -1.0(4) . . . . ?
C24 C22 C23 C18 179.3(2) . . . . ?
C19 C18 C23 C22 2.9(4) . . . . ?
C17 C18 C23 C22 -174.3(2) . . . . ?
Cu2 O3 C24 O4 2.4(4) 2_656 . . . ?
Cu2 O3 C24 C22 -176.89(17) 2_656 . . . ?
Cu2 O4 C24 O3 -1.1(3) 1_556 . . . ?
Cu2 O4 C24 C22 178.20(17) 1_556 . . . ?
C21 C22 C24 O3 20.5(4) . . . . ?
C23 C22 C24 O3 -159.8(3) . . . . ?
C21 C22 C24 O4 -158.8(3) . . . . ?
C23 C22 C24 O4 20.8(4) . . . . ?
Cu1 O5 C25 O6 -11.2(4) . . . . ?
Cu1 O5 C25 C26 166.48(17) . . . . ?
Cu1 O6 C25 O5 15.4(4) 2_566 . . . ?
Cu1 O6 C25 C26 -162.25(17) 2_566 . . . ?
O5 C25 C26 C31 124.3(3) . . . . ?
O6 C25 C26 C31 -57.9(4) . . . . ?
O5 C25 C26 C27 -55.5(4) . . . . ?
O6 C25 C26 C27 122.4(3) . . . . ?
C31 C26 C27 C28 1.6(5) . . . . ?
C25 C26 C27 C28 -178.6(3) . . . . ?
C26 C27 C28 C29 -3.7(5) . . . . ?
C27 C28 C29 C30 3.1(5) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C28 C29 C30 C32 -179.9(3) . . . . ?
C27 C26 C31 C30 1.2(5) . . . . ?
C25 C26 C31 C30 -178.5(3) . . . . ?
C29 C30 C31 C26 -1.8(4) . . . . ?
C32 C30 C31 C26 177.8(3) . . . . ?
Cu2 O8 C32 O7 1.2(4) 2_655 . . . ?
Cu2 O8 C32 C30 -178.90(19) 2_655 . . . ?
Cu2 O7 C32 O8 -6.2(4) . . . . ?
Cu2 O7 C32 C30 173.82(18) . . . . ?
C29 C30 C32 O8 10.8(4) . . . . ?
C31 C30 C32 O8 -168.9(3) . . . . ?
C29 C30 C32 O7 -169.3(3) . . . . ?
C31 C30 C32 O7 11.1(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
C4 H4A O5 0.96 2.52 3.285(5) 136.2 .
C5 H5B O6 0.97 2.48 3.196(5) 130.7 1_455
C12 H12A O7 0.96 2.43 3.309(4) 152.0 .
C13 H13B O7 0.97 2.62 3.547(4) 160.6 2_665

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.80
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1538441'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H39 Cu2 N8 O11'
_chemical_formula_weight         910.85

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'


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


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

_cell_length_a                   9.7731(6)
_cell_length_b                   9.8545(7)
_cell_length_c                   22.5635(9)
_cell_angle_alpha                86.079(4)
_cell_angle_beta                 88.972(4)
_cell_angle_gamma                68.582(6)
_cell_volume                     2018.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    4686
_cell_measurement_theta_min      3.5410
_cell_measurement_theta_max      27.3500


_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             938
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5522
_exptl_absorpt_correction_T_max  0.8960
_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      253(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            19921
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         26.80
_reflns_number_total             8636
_reflns_number_gt                6553
_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)+(0.0920P)²+5.8934P] 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         8636
_refine_ls_number_parameters     535
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.2084
_refine_ls_wR_factor_gt          0.1958
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_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 -0.20841(7) 2.02306(6) 0.57916(3) 0.02904(19) Uani 1 1 d . . .
Cu2 Cu -0.12388(7) 1.34300(7) 0.85555(3) 0.02915(19) Uani 1 1 d . . .
O1 O -0.1892(5) 1.9120(4) 0.50836(15) 0.0358(9) Uani 1 1 d . . .
O2 O -0.1363(4) 1.6875(4) 0.47936(15) 0.0323(8) Uani 1 1 d . . .
O3 O -0.0872(6) 1.4728(5) 0.78213(17) 0.0516(12) Uani 1 1 d . . .
O4 O -0.1558(7) 1.7079(5) 0.80104(19) 0.0685(16) Uani 1 1 d . . .
O5 O -0.2923(4) 2.4341(5) 0.90884(17) 0.0462(11) Uani 1 1 d . . .
O6 O -0.5365(5) 2.5142(6) 0.9119(2) 0.0608(14) Uani 1 1 d . . .
O7 O -0.2365(4) 2.1227(4) 0.65230(16) 0.0359(9) Uani 1 1 d . . .
O8 O -0.4715(5) 2.1577(5) 0.64479(19) 0.0543(12) Uani 1 1 d . . .
O9 O 0.0386(5) 1.9793(5) 0.5827(2) 0.0518(11) Uani 1 1 d D . .
H1W H 0.100(6) 1.982(8) 0.5534(19) 0.062 Uiso 1 1 d D . .
H2W H 0.072(7) 2.015(8) 0.6128(19) 0.062 Uiso 1 1 d D . .
O10 O -0.2957(9) 2.2402(9) 1.0280(4) 0.110(3) Uani 1 1 d D . .
H3W H -0.359(10) 2.307(9) 1.051(3) 0.131 Uiso 1 1 d D . .
H4W H -0.318(13) 2.289(10) 0.991(2) 0.131 Uiso 1 1 d D . .
O11 O 0.2301(9) 2.2450(12) 0.6378(3) 0.061(3) Uani 0.50 1 d P . .
O12 O 0.0873(17) 2.081(2) 0.6812(6) 0.061(3) Uani 0.25 1 d P . .
O13 O -0.3783(17) 1.952(2) 0.8029(6) 0.061(3) Uani 0.25 1 d P . .
N1 N 0.2122(9) 0.9470(7) 0.8200(3) 0.092(2) Uani 1 1 d D . .
N2 N 0.0363(8) 1.1611(7) 0.8295(3) 0.092(2) Uani 1 1 d D . .
N3 N 0.3575(5) 0.6212(5) 0.54246(19) 0.0316(10) Uani 1 1 d . . .
N4 N 0.2677(5) 0.7927(4) 0.47148(18) 0.0288(9) Uani 1 1 d . . .
N5 N 0.1726(5) 1.3443(5) 0.9814(2) 0.0432(12) Uani 1 1 d . . .
N6 N 0.0119(5) 1.3753(5) 0.91124(19) 0.0321(10) Uani 1 1 d . . .
N7 N -0.1702(5) 1.8257(4) 0.62065(18) 0.0278(9) Uani 1 1 d . . .
N8 N -0.2839(5) 2.3166(5) 0.80859(18) 0.0330(10) Uani 1 1 d . . .
C1 C 0.3416(7) 0.7421(7) 0.7599(3) 0.0439(15) Uani 1 1 d . . .
C2 C 0.2334(7) 0.7246(9) 0.7265(3) 0.061(2) Uani 1 1 d . . .
H2A H 0.1377 0.7551 0.7407 0.074 Uiso 1 1 calc R . .
C3 C 0.2642(7) 0.6623(8) 0.6720(3) 0.0517(17) Uani 1 1 d . . .
H3A H 0.1889 0.6536 0.6498 0.062 Uiso 1 1 calc R . .
C4 C 0.4055(6) 0.6136(6) 0.6507(2) 0.0346(12) Uani 1 1 d . . .
C5 C 0.5136(7) 0.6308(7) 0.6845(3) 0.0467(15) Uani 1 1 d . . .
H5A H 0.6097 0.5989 0.6707 0.056 Uiso 1 1 calc R . .
C6 C 0.4827(7) 0.6940(8) 0.7381(3) 0.0515(16) Uani 1 1 d . . .
H6A H 0.5579 0.7043 0.7598 0.062 Uiso 1 1 calc R . .
C7 C 0.3114(8) 0.8019(8) 0.8206(3) 0.060(2) Uani 1 1 d . . .
H7A H 0.2724 0.7409 0.8457 0.072 Uiso 1 1 calc R . .
H7B H 0.4034 0.7960 0.8381 0.072 Uiso 1 1 calc R . .
C8 C 0.4454(7) 0.5357(6) 0.5937(2) 0.0382(13) Uani 1 1 d . . .
H8A H 0.5486 0.5150 0.5855 0.046 Uiso 1 1 calc R . .
H8B H 0.4313 0.4432 0.5990 0.046 Uiso 1 1 calc R . .
C9 C 0.0895(10) 1.0300(10) 0.8332(4) 0.0821(15) Uani 1 1 d D . .
C10 C 0.1801(10) 1.1837(10) 0.8045(4) 0.0821(15) Uani 1 1 d D . .
H10 H 0.1897 1.2733 0.7954 0.099 Uiso 1 1 calc R . .
C11 C 0.2774(10) 1.0622(10) 0.7990(4) 0.0821(15) Uani 1 1 d D . .
H11A H 0.3720 1.0442 0.7849 0.099 Uiso 1 1 calc R . .
C12B C 0.010(2) 0.922(2) 0.8554(8) 0.061(5) Uani 0.50 1 d P . .
C12A C -0.049(2) 1.001(2) 0.8527(8) 0.061(5) Uani 0.50 1 d P . .
C13 C 0.3664(6) 0.7443(5) 0.5153(2) 0.0293(11) Uani 1 1 d . . .
C14 C 0.1940(6) 0.6976(6) 0.4707(2) 0.0326(11) Uani 1 1 d . . .
H14A H 0.1196 0.7046 0.4442 0.039 Uiso 1 1 calc R . .
C15 C 0.2484(6) 0.5916(6) 0.5151(2) 0.0350(12) Uani 1 1 d . . .
H15A H 0.2176 0.5141 0.5250 0.042 Uiso 1 1 calc R . .
C16 C 0.4720(7) 0.8112(7) 0.5314(3) 0.0471(15) Uani 1 1 d . . .
H16A H 0.4575 0.8973 0.5058 0.071 Uiso 1 1 calc R . .
H16B H 0.5704 0.7428 0.5270 0.071 Uiso 1 1 calc R . .
H16C H 0.4568 0.8372 0.5719 0.071 Uiso 1 1 calc R . .
C17 C 0.3909(7) 1.1320(7) 1.0144(3) 0.0494(16) Uani 1 1 d . . .
C18 C 0.4430(8) 1.0154(9) 1.0569(3) 0.063(2) Uani 1 1 d . . .
H18A H 0.4057 1.0251 1.0952 0.075 Uiso 1 1 calc R . .
C19 C 0.4500(8) 1.1148(8) 0.9577(3) 0.0592(19) Uani 1 1 d . . .
H19A H 0.4171 1.1923 0.9291 0.071 Uiso 1 1 calc R . .
C20 C 0.2744(8) 1.2745(8) 1.0313(3) 0.063(2) Uani 1 1 d . . .
H20A H 0.2197 1.2555 1.0651 0.075 Uiso 1 1 calc R . .
H20B H 0.3214 1.3401 1.0428 0.075 Uiso 1 1 calc R . .
C21 C 0.0803(6) 1.2890(6) 0.9576(2) 0.0365(12) Uani 1 1 d . . .
C22 C 0.0639(7) 1.4878(7) 0.9057(3) 0.0439(14) Uani 1 1 d . . .
H22A H 0.0356 1.5638 0.8763 0.053 Uiso 1 1 calc R . .
C23 C 0.1614(7) 1.4710(7) 0.9492(3) 0.0481(15) Uani 1 1 d . . .
H23A H 0.2114 1.5327 0.9560 0.058 Uiso 1 1 calc R . .
C24 C 0.0588(10) 1.1543(8) 0.9805(3) 0.062(2) Uani 1 1 d . . .
H24A H -0.0127 1.1378 0.9563 0.093 Uiso 1 1 calc R . .
H24B H 0.0247 1.1646 1.0207 0.093 Uiso 1 1 calc R . .
H24C H 0.1503 1.0730 0.9793 0.093 Uiso 1 1 calc R . .
C25 C -0.1335(5) 1.7201(5) 0.5825(2) 0.0246(10) Uani 1 1 d . . .
C26 C -0.0834(6) 1.5743(6) 0.6010(2) 0.0314(11) Uani 1 1 d . . .
H26A H -0.0553 1.5033 0.5734 0.038 Uiso 1 1 calc R . .
C27 C -0.0753(6) 1.5346(6) 0.6617(2) 0.0331(11) Uani 1 1 d . . .
H27A H -0.0416 1.4366 0.6753 0.040 Uiso 1 1 calc R . .
C28 C -0.1178(6) 1.6423(6) 0.7014(2) 0.0302(11) Uani 1 1 d . . .
C29 C -0.1625(6) 1.7873(6) 0.6791(2) 0.0312(11) Uani 1 1 d . . .
H29A H -0.1881 1.8604 0.7057 0.037 Uiso 1 1 calc R . .
C30 C -0.1534(6) 1.7745(5) 0.5178(2) 0.0276(10) Uani 1 1 d . . .
C31 C -0.1223(7) 1.6065(7) 0.7680(2) 0.0395(13) Uani 1 1 d . . .
C32 C -0.4166(6) 2.3753(6) 0.8320(2) 0.0331(11) Uani 1 1 d . . .
C33 C -0.5414(6) 2.3728(7) 0.8053(2) 0.0397(13) Uani 1 1 d . . .
H33A H -0.6331 2.4152 0.8225 0.048 Uiso 1 1 calc R . .
C34 C -0.5271(6) 2.3060(6) 0.7524(2) 0.0365(12) Uani 1 1 d . . .
H34A H -0.6094 2.3016 0.7338 0.044 Uiso 1 1 calc R . .
C35 C -0.3901(6) 2.2460(6) 0.7274(2) 0.0312(11) Uani 1 1 d . . .
C36 C -0.2699(6) 2.2539(6) 0.7569(2) 0.0349(12) Uani 1 1 d . . .
H36A H -0.1771 2.2145 0.7402 0.042 Uiso 1 1 calc R . .
C37 C -0.4193(7) 2.4492(7) 0.8894(2) 0.0398(13) Uani 1 1 d . . .
C38 C -0.3659(6) 2.1697(6) 0.6706(2) 0.0337(12) 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 O7 1.942(3) . ?
Cu1 O1 1.965(3) . ?
Cu1 N4 1.977(4) 2_586 ?
Cu1 N7 2.008(4) . ?
Cu1 O9 2.294(5) . ?
Cu2 N6 1.966(4) . ?
Cu2 O5 1.990(4) 1_545 ?
Cu2 N8 2.008(4) 1_545 ?
Cu2 N2 2.018(6) . ?
Cu2 O3 2.129(4) . ?
O1 C30 1.273(6) . ?
O2 C30 1.227(6) . ?
O3 C31 1.254(7) . ?
O4 C31 1.231(8) . ?
O5 C37 1.277(7) . ?
O5 Cu2 1.990(4) 1_565 ?
O6 C37 1.212(7) . ?
O7 C38 1.251(7) . ?
O8 C38 1.241(7) . ?
O9 H1W 0.89(2) . ?
O9 H2W 0.90(2) . ?
O10 H3W 0.91(2) . ?
O10 H4W 0.92(2) . ?
N1 C9 1.225(10) . ?
N1 C7 1.403(8) . ?
N1 C11 1.537(11) . ?
N2 C9 1.201(10) . ?
N2 C10 1.589(11) . ?
N3 C13 1.353(6) . ?
N3 C15 1.370(7) . ?
N3 C8 1.469(7) . ?
N4 C13 1.330(7) . ?
N4 C14 1.376(6) . ?
N4 Cu1 1.977(4) 2_586 ?
N5 C21 1.348(7) . ?
N5 C23 1.371(9) . ?
N5 C20 1.470(8) . ?
N6 C21 1.324(7) . ?
N6 C22 1.375(8) . ?
N7 C25 1.338(6) . ?
N7 C29 1.342(6) . ?
N8 C32 1.328(7) . ?
N8 C36 1.339(7) . ?
N8 Cu2 2.008(4) 1_565 ?
C1 C2 1.376(9) . ?
C1 C6 1.378(9) . ?
C1 C7 1.511(9) . ?
C2 C3 1.392(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.375(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(8) . ?
C4 C8 1.516(8) . ?
C5 C6 1.376(9) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C12A 1.53(2) . ?
C9 C12B 1.578(19) . ?
C10 C11 1.240(11) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9300 . ?
C12B C12A 0.78(3) . ?
C13 C16 1.475(8) . ?
C14 C15 1.361(8) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.388(10) . ?
C17 C18 1.392(10) . ?
C17 C20 1.517(9) . ?
C18 C19 1.384(10) 2_677 ?
C18 H18A 0.9300 . ?
C19 C18 1.384(10) 2_677 ?
C19 H19A 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C24 1.476(9) . ?
C22 C23 1.339(9) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.374(7) . ?
C25 C30 1.513(7) . ?
C26 C27 1.395(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.376(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.392(7) . ?
C28 C31 1.525(7) . ?
C29 H29A 0.9300 . ?
C32 C33 1.379(8) . ?
C32 C37 1.524(7) . ?
C33 C34 1.382(8) . ?
C33 H33A 0.9300 . ?
C34 C35 1.379(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.390(8) . ?
C35 C38 1.501(7) . ?
C36 H36A 0.9300 . ?

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 175.02(16) . . ?
O7 Cu1 N4 93.25(16) . 2_586 ?
O1 Cu1 N4 90.21(15) . 2_586 ?
O7 Cu1 N7 94.23(16) . . ?
O1 Cu1 N7 81.91(15) . . ?
N4 Cu1 N7 169.80(17) 2_586 . ?
O7 Cu1 O9 90.24(18) . . ?
O1 Cu1 O9 92.86(18) . . ?
N4 Cu1 O9 97.44(17) 2_586 . ?
N7 Cu1 O9 89.46(17) . . ?
N6 Cu2 O5 90.73(17) . 1_545 ?
N6 Cu2 N8 171.51(18) . 1_545 ?
O5 Cu2 N8 81.04(17) 1_545 1_545 ?
N6 Cu2 N2 90.9(2) . . ?
O5 Cu2 N2 148.9(3) 1_545 . ?
N8 Cu2 N2 95.1(2) 1_545 . ?
N6 Cu2 O3 96.79(18) . . ?
O5 Cu2 O3 118.6(2) 1_545 . ?
N8 Cu2 O3 89.01(18) 1_545 . ?
N2 Cu2 O3 92.1(3) . . ?
C30 O1 Cu1 116.1(3) . . ?
C31 O3 Cu2 136.4(4) . . ?
C37 O5 Cu2 116.2(3) . 1_565 ?
C38 O7 Cu1 114.9(3) . . ?
Cu1 O9 H1W 130(4) . . ?
Cu1 O9 H2W 117(4) . . ?
H1W O9 H2W 103(3) . . ?
H3W O10 H4W 101(3) . . ?
C9 N1 C7 146.6(10) . . ?
C9 N1 C11 98.4(7) . . ?
C7 N1 C11 114.8(8) . . ?
C9 N2 C10 95.4(7) . . ?
C9 N2 Cu2 147.2(8) . . ?
C10 N2 Cu2 115.3(6) . . ?
C13 N3 C15 108.2(4) . . ?
C13 N3 C8 126.4(5) . . ?
C15 N3 C8 125.4(5) . . ?
C13 N4 C14 107.4(4) . . ?
C13 N4 Cu1 129.8(3) . 2_586 ?
C14 N4 Cu1 122.4(4) . 2_586 ?
C21 N5 C23 108.5(5) . . ?
C21 N5 C20 125.2(6) . . ?
C23 N5 C20 126.2(6) . . ?
C21 N6 C22 106.8(5) . . ?
C21 N6 Cu2 127.6(4) . . ?
C22 N6 Cu2 125.4(4) . . ?
C25 N7 C29 118.4(4) . . ?
C25 N7 Cu1 112.0(3) . . ?
C29 N7 Cu1 129.2(3) . . ?
C32 N8 C36 119.3(5) . . ?
C32 N8 Cu2 113.7(3) . 1_565 ?
C36 N8 Cu2 127.0(4) . 1_565 ?
C2 C1 C6 118.0(6) . . ?
C2 C1 C7 121.9(6) . . ?
C6 C1 C7 120.0(6) . . ?
C1 C2 C3 121.4(6) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 C8 121.9(5) . . ?
C5 C4 C8 120.0(5) . . ?
C6 C5 C4 121.6(6) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C1 120.7(6) . . ?
C5 C6 H6A 119.6 . . ?
C1 C6 H6A 119.6 . . ?
N1 C7 C1 113.9(6) . . ?
N1 C7 H7A 108.8 . . ?
C1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N3 C8 C4 112.9(4) . . ?
N3 C8 H8A 109.0 . . ?
C4 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
C4 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 N1 130.4(10) . . ?
N2 C9 C12A 97.8(11) . . ?
N1 C9 C12A 131.5(12) . . ?
N2 C9 C12B 126.7(12) . . ?
N1 C9 C12B 103.0(12) . . ?
C11 C10 N2 108.7(8) . . ?
C11 C10 H10 125.6 . . ?
N2 C10 H10 125.6 . . ?
C10 C11 N1 107.1(8) . . ?
C10 C11 H11A 126.4 . . ?
N1 C11 H11A 126.4 . . ?
C12A C12B C9 72(2) . . ?
C12B C12A C9 79(3) . . ?
N4 C13 N3 109.3(5) . . ?
N4 C13 C16 125.9(5) . . ?
N3 C13 C16 124.8(5) . . ?
C15 C14 N4 108.5(5) . . ?
C15 C14 H14A 125.7 . . ?
N4 C14 H14A 125.7 . . ?
C14 C15 N3 106.5(5) . . ?
C14 C15 H15A 126.7 . . ?
N3 C15 H15A 126.7 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 118.5(6) . . ?
C19 C17 C20 121.9(6) . . ?
C18 C17 C20 119.6(7) . . ?
C19 C18 C17 120.2(7) 2_677 . ?
C19 C18 H18A 119.9 2_677 . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C17 121.2(7) 2_677 . ?
C18 C19 H19A 119.4 2_677 . ?
C17 C19 H19A 119.4 . . ?
N5 C20 C17 111.0(5) . . ?
N5 C20 H20A 109.4 . . ?
C17 C20 H20A 109.4 . . ?
N5 C20 H20B 109.4 . . ?
C17 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N6 C21 N5 109.2(5) . . ?
N6 C21 C24 125.9(5) . . ?
N5 C21 C24 124.9(5) . . ?
C23 C22 N6 109.6(6) . . ?
C23 C22 H22A 125.2 . . ?
N6 C22 H22A 125.2 . . ?
C22 C23 N5 106.0(6) . . ?
C22 C23 H23A 127.0 . . ?
N5 C23 H23A 127.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C26 122.5(4) . . ?
N7 C25 C30 114.5(4) . . ?
C26 C25 C30 123.0(4) . . ?
C25 C26 C27 118.9(5) . . ?
C25 C26 H26A 120.6 . . ?
C27 C26 H26A 120.6 . . ?
C28 C27 C26 119.1(5) . . ?
C28 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C27 C28 C29 118.4(5) . . ?
C27 C28 C31 121.6(5) . . ?
C29 C28 C31 120.0(5) . . ?
N7 C29 C28 122.6(5) . . ?
N7 C29 H29A 118.7 . . ?
C28 C29 H29A 118.7 . . ?
O2 C30 O1 125.5(4) . . ?
O2 C30 C25 119.7(4) . . ?
O1 C30 C25 114.8(4) . . ?
O4 C31 O3 128.1(5) . . ?
O4 C31 C28 118.1(5) . . ?
O3 C31 C28 113.8(5) . . ?
N8 C32 C33 122.4(5) . . ?
N8 C32 C37 114.4(5) . . ?
C33 C32 C37 123.2(5) . . ?
C32 C33 C34 118.5(5) . . ?
C32 C33 H33A 120.7 . . ?
C34 C33 H33A 120.7 . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C34 C35 C36 118.3(5) . . ?
C34 C35 C38 122.6(5) . . ?
C36 C35 C38 119.1(5) . . ?
N8 C36 C35 121.9(5) . . ?
N8 C36 H36A 119.1 . . ?
C35 C36 H36A 119.1 . . ?
O6 C37 O5 126.7(5) . . ?
O6 C37 C32 119.2(5) . . ?
O5 C37 C32 114.1(5) . . ?
O8 C38 O7 124.3(5) . . ?
O8 C38 C35 119.8(5) . . ?
O7 C38 C35 115.9(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
N4 Cu1 O1 C30 -178.1(4) 2_586 . . . ?
N7 Cu1 O1 C30 -4.7(4) . . . . ?
O9 Cu1 O1 C30 84.4(4) . . . . ?
N6 Cu2 O3 C31 -74.0(6) . . . . ?
O5 Cu2 O3 C31 20.5(7) 1_545 . . . ?
N8 Cu2 O3 C31 99.8(6) 1_545 . . . ?
N2 Cu2 O3 C31 -165.2(6) . . . . ?
N4 Cu1 O7 C38 83.3(4) 2_586 . . . ?
N7 Cu1 O7 C38 -89.8(4) . . . . ?
O9 Cu1 O7 C38 -179.3(4) . . . . ?
N6 Cu2 N2 C9 101.0(12) . . . . ?
O5 Cu2 N2 C9 8.0(14) 1_545 . . . ?
N8 Cu2 N2 C9 -73.0(12) 1_545 . . . ?
O3 Cu2 N2 C9 -162.2(12) . . . . ?
N6 Cu2 N2 C10 -56.8(5) . . . . ?
O5 Cu2 N2 C10 -149.8(5) 1_545 . . . ?
N8 Cu2 N2 C10 129.2(5) 1_545 . . . ?
O3 Cu2 N2 C10 40.0(5) . . . . ?
O5 Cu2 N6 C21 86.6(5) 1_545 . . . ?
N2 Cu2 N6 C21 -62.3(5) . . . . ?
O3 Cu2 N6 C21 -154.5(5) . . . . ?
O5 Cu2 N6 C22 -99.6(5) 1_545 . . . ?
N2 Cu2 N6 C22 111.5(5) . . . . ?
O3 Cu2 N6 C22 19.3(5) . . . . ?
O7 Cu1 N7 C25 -175.3(4) . . . . ?
O1 Cu1 N7 C25 7.9(3) . . . . ?
N4 Cu1 N7 C25 47.6(11) 2_586 . . . ?
O9 Cu1 N7 C25 -85.1(4) . . . . ?
O7 Cu1 N7 C29 -2.6(5) . . . . ?
O1 Cu1 N7 C29 -179.5(5) . . . . ?
N4 Cu1 N7 C29 -139.7(9) 2_586 . . . ?
O9 Cu1 N7 C29 87.6(5) . . . . ?
C6 C1 C2 C3 -0.9(12) . . . . ?
C7 C1 C2 C3 -176.6(7) . . . . ?
C1 C2 C3 C4 1.4(12) . . . . ?
C2 C3 C4 C5 -1.1(10) . . . . ?
C2 C3 C4 C8 175.7(6) . . . . ?
C3 C4 C5 C6 0.3(10) . . . . ?
C8 C4 C5 C6 -176.5(6) . . . . ?
C4 C5 C6 C1 0.1(11) . . . . ?
C2 C1 C6 C5 0.2(11) . . . . ?
C7 C1 C6 C5 175.9(7) . . . . ?
C9 N1 C7 C1 110.8(13) . . . . ?
C11 N1 C7 C1 -76.7(8) . . . . ?
C2 C1 C7 N1 -64.3(11) . . . . ?
C6 C1 C7 N1 120.1(8) . . . . ?
C13 N3 C8 C4 70.3(7) . . . . ?
C15 N3 C8 C4 -107.6(6) . . . . ?
C3 C4 C8 N3 55.8(8) . . . . ?
C5 C4 C8 N3 -127.4(6) . . . . ?
C10 N2 C9 N1 -1.9(12) . . . . ?
Cu2 N2 C9 N1 -161.8(8) . . . . ?
C10 N2 C9 C12A -175.8(9) . . . . ?
Cu2 N2 C9 C12A 24.3(15) . . . . ?
C10 N2 C9 C12B -179.6(11) . . . . ?
Cu2 N2 C9 C12B 20.5(19) . . . . ?
C7 N1 C9 N2 174.6(9) . . . . ?
C11 N1 C9 N2 1.5(12) . . . . ?
C7 N1 C9 C12A -13(2) . . . . ?
C11 N1 C9 C12A 173.4(12) . . . . ?
C7 N1 C9 C12B -7.3(17) . . . . ?
C11 N1 C9 C12B 179.6(9) . . . . ?
C9 N2 C10 C11 1.3(9) . . . . ?
Cu2 N2 C10 C11 169.5(6) . . . . ?
N2 C10 C11 N1 -0.7(9) . . . . ?
C9 N1 C11 C10 -0.2(10) . . . . ?
C7 N1 C11 C10 -176.0(7) . . . . ?
N2 C9 C12B C12A 8(3) . . . . ?
N1 C9 C12B C12A -170(3) . . . . ?
N2 C9 C12A C12B -174(3) . . . . ?
N1 C9 C12A C12B 13(3) . . . . ?
C14 N4 C13 N3 -0.1(6) . . . . ?
Cu1 N4 C13 N3 172.3(3) 2_586 . . . ?
C14 N4 C13 C16 178.6(5) . . . . ?
Cu1 N4 C13 C16 -9.0(8) 2_586 . . . ?
C15 N3 C13 N4 -0.5(6) . . . . ?
C8 N3 C13 N4 -178.7(4) . . . . ?
C15 N3 C13 C16 -179.3(5) . . . . ?
C8 N3 C13 C16 2.6(8) . . . . ?
C13 N4 C14 C15 0.7(6) . . . . ?
Cu1 N4 C14 C15 -172.4(4) 2_586 . . . ?
N4 C14 C15 N3 -1.0(6) . . . . ?
C13 N3 C15 C14 0.9(6) . . . . ?
C8 N3 C15 C14 179.1(5) . . . . ?
C19 C17 C18 C19 -0.8(13) . . . 2_677 ?
C20 C17 C18 C19 -179.5(7) . . . 2_677 ?
C18 C17 C19 C18 0.8(13) . . . 2_677 ?
C20 C17 C19 C18 179.5(7) . . . 2_677 ?
C21 N5 C20 C17 64.9(9) . . . . ?
C23 N5 C20 C17 -110.9(7) . . . . ?
C19 C17 C20 N5 36.3(10) . . . . ?
C18 C17 C20 N5 -145.0(7) . . . . ?
C22 N6 C21 N5 0.3(6) . . . . ?
Cu2 N6 C21 N5 175.0(4) . . . . ?
C22 N6 C21 C24 179.7(6) . . . . ?
Cu2 N6 C21 C24 -5.5(9) . . . . ?
C23 N5 C21 N6 0.5(7) . . . . ?
C20 N5 C21 N6 -176.0(5) . . . . ?
C23 N5 C21 C24 -179.0(6) . . . . ?
C20 N5 C21 C24 4.6(10) . . . . ?
C21 N6 C22 C23 -1.0(7) . . . . ?
Cu2 N6 C22 C23 -175.9(4) . . . . ?
N6 C22 C23 N5 1.3(7) . . . . ?
C21 N5 C23 C22 -1.1(7) . . . . ?
C20 N5 C23 C22 175.3(6) . . . . ?
C29 N7 C25 C26 -2.5(8) . . . . ?
Cu1 N7 C25 C26 171.1(4) . . . . ?
C29 N7 C25 C30 176.9(5) . . . . ?
Cu1 N7 C25 C30 -9.6(5) . . . . ?
N7 C25 C26 C27 2.4(8) . . . . ?
C30 C25 C26 C27 -176.9(5) . . . . ?
C25 C26 C27 C28 0.1(8) . . . . ?
C26 C27 C28 C29 -2.2(8) . . . . ?
C26 C27 C28 C31 175.4(5) . . . . ?
C25 N7 C29 C28 0.1(8) . . . . ?
Cu1 N7 C29 C28 -172.1(4) . . . . ?
C27 C28 C29 N7 2.2(8) . . . . ?
C31 C28 C29 N7 -175.5(5) . . . . ?
Cu1 O1 C30 O2 180.0(4) . . . . ?
Cu1 O1 C30 C25 0.7(6) . . . . ?
N7 C25 C30 O2 -173.2(5) . . . . ?
C26 C25 C30 O2 6.2(8) . . . . ?
N7 C25 C30 O1 6.1(7) . . . . ?
C26 C25 C30 O1 -174.5(5) . . . . ?
Cu2 O3 C31 O4 23.9(11) . . . . ?
Cu2 O3 C31 C28 -157.6(4) . . . . ?
C27 C28 C31 O4 177.2(6) . . . . ?
C29 C28 C31 O4 -5.2(9) . . . . ?
C27 C28 C31 O3 -1.4(8) . . . . ?
C29 C28 C31 O3 176.2(5) . . . . ?
C36 N8 C32 C33 0.8(8) . . . . ?
Cu2 N8 C32 C33 177.9(5) 1_565 . . . ?
C36 N8 C32 C37 -177.4(5) . . . . ?
Cu2 N8 C32 C37 -0.3(6) 1_565 . . . ?
N8 C32 C33 C34 0.3(9) . . . . ?
C37 C32 C33 C34 178.4(5) . . . . ?
C32 C33 C34 C35 -1.0(9) . . . . ?
C33 C34 C35 C36 0.6(8) . . . . ?
C33 C34 C35 C38 179.0(5) . . . . ?
C32 N8 C36 C35 -1.2(8) . . . . ?
Cu2 N8 C36 C35 -177.9(4) 1_565 . . . ?
C34 C35 C36 N8 0.5(9) . . . . ?
C38 C35 C36 N8 -177.9(5) . . . . ?
Cu2 O5 C37 O6 -172.3(6) 1_565 . . . ?
Cu2 O5 C37 C32 7.9(7) 1_565 . . . ?
N8 C32 C37 O6 175.2(6) . . . . ?
C33 C32 C37 O6 -3.0(9) . . . . ?
N8 C32 C37 O5 -5.0(8) . . . . ?
C33 C32 C37 O5 176.8(6) . . . . ?
Cu1 O7 C38 O8 -1.0(7) . . . . ?
Cu1 O7 C38 C35 179.5(3) . . . . ?
C34 C35 C38 O8 -0.7(8) . . . . ?
C36 C35 C38 O8 177.7(5) . . . . ?
C34 C35 C38 O7 178.7(5) . . . . ?
C36 C35 C38 O7 -2.8(8) . . . . ?

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
O9 H1W O1 0.89(2) 2.06(4) 2.877(6) 153(7) 2_596
O9 H2W O12 0.90(2) 1.75(3) 2.619(17) 163(6) .
O10 H4W O5 0.92(2) 2.33(5) 3.198(11) 157(11) .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.80
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.860
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.125

###======
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1538439'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 Cu2 N4 O8'
_chemical_formula_sum            'C34 H30 Cu2 N4 O8'
_chemical_formula_weight         749.70

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


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

_cell_length_a                   9.4520(6)
_cell_length_b                   12.2857(8)
_cell_length_c                   13.6945(10)
_cell_angle_alpha                93.448(6)
_cell_angle_beta                 94.362(6)
_cell_angle_gamma                94.392(5)
_cell_volume                     1577.52(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5365
_cell_measurement_theta_max      27.9920
_cell_measurement_theta_min      3.0510


_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5394
_exptl_absorpt_correction_T_max  0.7659
_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 saan'
_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            15119
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         26.90
_reflns_number_total             6799
_reflns_number_gt                5163
_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)+(0.0434P)²+0.4622P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6799
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.60590(3) 0.44820(2) 0.45851(2) 0.02845(10) Uani 1 1 d . . .
Cu2 Cu -0.08641(4) 0.06052(3) 0.89776(3) 0.03552(11) Uani 1 1 d . . .
O1 O 0.5235(3) 0.32223(16) 0.52460(17) 0.0520(6) Uani 1 1 d . . .
O2 O 0.3524(2) 0.40710(16) 0.59450(17) 0.0486(6) Uani 1 1 d . . .
O3 O 0.0068(3) 0.17796(19) 0.7827(2) 0.0670(7) Uani 1 1 d . . .
O4 O 0.0750(2) 0.02258(18) 0.82782(17) 0.0531(6) Uani 1 1 d . . .
O5 O 0.4630(2) 0.40836(17) 0.34514(15) 0.0433(5) Uani 1 1 d . . .
O6 O 0.2945(2) 0.49582(18) 0.41515(15) 0.0503(6) Uani 1 1 d . . .
O7 O 0.0370(3) 0.1471(3) 0.0078(2) 0.0987(11) Uani 1 1 d . . .
O8 O 0.1781(3) 0.08844(19) 0.1279(2) 0.0762(9) Uani 1 1 d . . .
N1 N 0.9422(3) 0.25636(19) 0.36902(19) 0.0394(6) Uani 1 1 d . . .
N2 N 0.7710(2) 0.36357(18) 0.39504(18) 0.0348(5) Uani 1 1 d . . .
N3 N -0.4519(3) 0.2011(2) 0.9583(2) 0.0508(7) Uani 1 1 d . . .
N4 N -0.2553(3) 0.1201(2) 0.9450(2) 0.0457(6) Uani 1 1 d . . .
C1 C 1.0268(3) 0.0922(2) 0.4472(2) 0.0352(6) Uani 1 1 d . . .
C2 C 0.8991(4) 0.0721(3) 0.4863(3) 0.0592(10) Uani 1 1 d . . .
H2A H 0.8289 0.1205 0.4775 0.071 Uiso 1 1 calc R . .
C3 C 1.1270(4) 0.0194(3) 0.4613(3) 0.0564(10) Uani 1 1 d . . .
H3A H 1.2144 0.0312 0.4352 0.068 Uiso 1 1 calc R . .
C4 C 1.0635(3) 0.1909(3) 0.3893(3) 0.0499(9) Uani 1 1 d . . .
H4A H 1.1400 0.2370 0.4258 0.060 Uiso 1 1 calc R . .
H4B H 1.0979 0.1660 0.3275 0.060 Uiso 1 1 calc R . .
C5 C 0.8910(3) 0.3287(2) 0.4334(2) 0.0375(7) Uani 1 1 d . . .
C6 C 0.7466(3) 0.3112(2) 0.3030(2) 0.0416(7) Uani 1 1 d . . .
H6A H 0.6696 0.3202 0.2586 0.050 Uiso 1 1 calc R . .
C7 C 0.8504(3) 0.2450(2) 0.2866(2) 0.0444(7) Uani 1 1 d . . .
H7A H 0.8581 0.2004 0.2302 0.053 Uiso 1 1 calc R . .
C8 C 0.9616(4) 0.3606(3) 0.5328(3) 0.0629(10) Uani 1 1 d . . .
H8A H 0.9227 0.4249 0.5593 0.094 Uiso 1 1 calc R . .
H8B H 1.0620 0.3756 0.5283 0.094 Uiso 1 1 calc R . .
H8C H 0.9458 0.3019 0.5749 0.094 Uiso 1 1 calc R . .
C9 C -0.5324(3) 0.3897(3) 0.9697(3) 0.0451(8) Uani 1 1 d . . .
C10 C -0.5317(3) 0.4687(3) 0.9016(3) 0.0519(9) Uani 1 1 d . . .
H10A H -0.5533 0.4486 0.8353 0.062 Uiso 1 1 calc R . .
C11 C -0.5010(4) 0.4226(3) 1.0676(3) 0.0525(9) Uani 1 1 d . . .
H11A H -0.5019 0.3703 1.1140 0.063 Uiso 1 1 calc R . .
C12 C -0.5692(4) 0.2706(3) 0.9367(3) 0.0606(10) Uani 1 1 d . . .
H12A H -0.6516 0.2436 0.9689 0.073 Uiso 1 1 calc R . .
H12B H -0.5950 0.2646 0.8665 0.073 Uiso 1 1 calc R . .
C13 C -0.3378(3) 0.1918(2) 0.9065(2) 0.0446(8) Uani 1 1 d . . .
C14 C -0.3187(5) 0.0859(3) 1.0257(3) 0.0706(12) Uani 1 1 d . . .
H14A H -0.2833 0.0360 1.0677 0.085 Uiso 1 1 calc R . .
C15 C -0.4393(5) 0.1350(3) 1.0351(3) 0.0756(13) Uani 1 1 d . . .
H15A H -0.5017 0.1260 1.0839 0.091 Uiso 1 1 calc R . .
C16 C -0.3069(4) 0.2548(3) 0.8208(3) 0.0710(11) Uani 1 1 d . . .
H16A H -0.2643 0.3263 0.8431 0.106 Uiso 1 1 calc R . .
H16B H -0.3938 0.2615 0.7814 0.106 Uiso 1 1 calc R . .
H16C H -0.2425 0.2174 0.7824 0.106 Uiso 1 1 calc R . .
C17 C 0.3778(3) 0.2222(2) 0.6254(2) 0.0358(7) Uani 1 1 d . . .
C18 C 0.2568(3) 0.2133(2) 0.6766(2) 0.0366(7) Uani 1 1 d . . .
H18A H 0.1981 0.2706 0.6790 0.044 Uiso 1 1 calc R . .
C19 C 0.2228(3) 0.1197(2) 0.7242(2) 0.0365(7) Uani 1 1 d . . .
C20 C 0.3111(3) 0.0345(2) 0.7204(2) 0.0434(8) Uani 1 1 d . . .
H20A H 0.2887 -0.0278 0.7534 0.052 Uiso 1 1 calc R . .
C21 C 0.4315(3) 0.0398(2) 0.6690(3) 0.0502(9) Uani 1 1 d . . .
C22 C 0.4630(3) 0.1345(2) 0.6209(2) 0.0456(8) Uani 1 1 d . . .
H22A H 0.5427 0.1393 0.5851 0.055 Uiso 1 1 calc R . .
C23 C 0.4212(3) 0.3249(2) 0.5770(2) 0.0362(7) Uani 1 1 d . . .
C24 C 0.0932(3) 0.1075(2) 0.7802(2) 0.0403(7) Uani 1 1 d . . .
C25 C 0.5261(4) -0.0550(3) 0.6667(4) 0.0845(15) Uani 1 1 d . . .
H25A H 0.4871 -0.1121 0.7040 0.127 Uiso 1 1 calc R . .
H25B H 0.6200 -0.0300 0.6947 0.127 Uiso 1 1 calc R . .
H25C H 0.5308 -0.0825 0.6001 0.127 Uiso 1 1 calc R . .
C26 C 0.2360(3) 0.4073(2) 0.25957(19) 0.0288(6) Uani 1 1 d . . .
C27 C 0.2361(3) 0.3064(2) 0.2084(2) 0.0298(6) Uani 1 1 d . . .
H27A H 0.3052 0.2592 0.2250 0.036 Uiso 1 1 calc R . .
C28 C 0.1328(3) 0.2762(2) 0.1322(2) 0.0354(6) Uani 1 1 d . . .
C29 C 0.0342(3) 0.3492(3) 0.1054(2) 0.0452(8) Uani 1 1 d . . .
H29A H -0.0317 0.3301 0.0520 0.054 Uiso 1 1 calc R . .
C30 C 0.0313(3) 0.4507(3) 0.1566(2) 0.0449(8) Uani 1 1 d . . .
C31 C 0.1322(3) 0.4772(2) 0.2340(2) 0.0363(7) Uani 1 1 d . . .
H31A H 0.1310 0.5437 0.2701 0.044 Uiso 1 1 calc R . .
C32 C 0.3403(3) 0.4398(2) 0.3466(2) 0.0308(6) Uani 1 1 d . . .
C33 C 0.1156(4) 0.1619(3) 0.0850(3) 0.0569(10) Uani 1 1 d . . .
C34 C -0.0847(4) 0.5261(3) 0.1317(3) 0.0743(12) Uani 1 1 d . . .
H34A H -0.0696 0.5918 0.1741 0.111 Uiso 1 1 calc R . .
H34B H -0.1760 0.4899 0.1407 0.111 Uiso 1 1 calc R . .
H34C H -0.0817 0.5443 0.0647 0.111 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 O6 1.965(2) 2_666 ?
Cu1 O1 1.978(2) . ?
Cu1 O2 1.9834(19) 2_666 ?
Cu1 O5 1.9910(19) . ?
Cu1 N2 2.149(2) . ?
Cu1 Cu1 2.7352(7) 2_666 ?
Cu2 O4 1.934(2) . ?
Cu2 N4 1.945(3) . ?
Cu2 O8 1.964(2) 2_556 ?
Cu2 O7 2.028(2) 1_556 ?
Cu2 O3 2.373(3) . ?
Cu2 C24 2.487(3) . ?
O1 C23 1.249(4) . ?
O2 C23 1.263(3) . ?
O2 Cu1 1.9834(19) 2_666 ?
O3 C24 1.236(4) . ?
O4 C24 1.270(3) . ?
O5 C32 1.251(3) . ?
O6 C32 1.254(3) . ?
O6 Cu1 1.965(2) 2_666 ?
O7 C33 1.241(5) . ?
O7 Cu2 2.028(2) 1_554 ?
O8 C33 1.266(5) . ?
O8 Cu2 1.964(2) 2_556 ?
N1 C5 1.356(4) . ?
N1 C7 1.364(4) . ?
N1 C4 1.469(3) . ?
N2 C5 1.326(3) . ?
N2 C6 1.375(4) . ?
N3 C13 1.344(4) . ?
N3 C15 1.371(5) . ?
N3 C12 1.473(4) . ?
N4 C13 1.326(4) . ?
N4 C14 1.369(5) . ?
C1 C3 1.362(4) . ?
C1 C2 1.368(4) . ?
C1 C4 1.521(4) . ?
C2 C3 1.386(4) 2_756 ?
C2 H2A 0.9300 . ?
C3 C2 1.386(4) 2_756 ?
C3 H3A 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C8 1.486(4) . ?
C6 C7 1.345(4) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C11 1.381(5) . ?
C9 C10 1.386(4) . ?
C9 C12 1.512(5) . ?
C10 C11 1.380(5) 2_467 ?
C10 H10A 0.9300 . ?
C11 C10 1.380(5) 2_467 ?
C11 H11A 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C16 1.479(5) . ?
C14 C15 1.341(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.387(4) . ?
C17 C22 1.395(4) . ?
C17 C23 1.505(4) . ?
C18 C19 1.384(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.389(4) . ?
C19 C24 1.496(4) . ?
C20 C21 1.382(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.394(4) . ?
C21 C25 1.521(4) . ?
C22 H22A 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.388(4) . ?
C26 C31 1.391(4) . ?
C26 C32 1.502(3) . ?
C27 C28 1.387(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.387(4) . ?
C28 C33 1.501(4) . ?
C29 C30 1.397(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.377(4) . ?
C30 C34 1.521(4) . ?
C31 H31A 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
O6 Cu1 O1 88.79(10) 2_666 . ?
O6 Cu1 O2 89.50(10) 2_666 2_666 ?
O1 Cu1 O2 165.45(9) . 2_666 ?
O6 Cu1 O5 165.26(8) 2_666 . ?
O1 Cu1 O5 88.56(10) . . ?
O2 Cu1 O5 89.43(9) 2_666 . ?
O6 Cu1 N2 100.32(9) 2_666 . ?
O1 Cu1 N2 96.13(9) . . ?
O2 Cu1 N2 98.40(9) 2_666 . ?
O5 Cu1 N2 94.38(9) . . ?
O6 Cu1 Cu1 79.56(6) 2_666 2_666 ?
O1 Cu1 Cu1 82.58(7) . 2_666 ?
O2 Cu1 Cu1 82.89(6) 2_666 2_666 ?
O5 Cu1 Cu1 85.72(6) . 2_666 ?
N2 Cu1 Cu1 178.70(6) . 2_666 ?
O4 Cu2 N4 167.38(10) . . ?
O4 Cu2 O8 91.33(10) . 2_556 ?
N4 Cu2 O8 94.08(11) . 2_556 ?
O4 Cu2 O7 93.32(12) . 1_556 ?
N4 Cu2 O7 90.39(13) . 1_556 ?
O8 Cu2 O7 137.44(15) 2_556 1_556 ?
O4 Cu2 O3 59.49(8) . . ?
N4 Cu2 O3 108.49(10) . . ?
O8 Cu2 O3 127.79(12) 2_556 . ?
O7 Cu2 O3 90.03(11) 1_556 . ?
O4 Cu2 C24 30.23(9) . . ?
N4 Cu2 C24 137.83(10) . . ?
O8 Cu2 C24 113.05(11) 2_556 . ?
O7 Cu2 C24 90.24(11) 1_556 . ?
O3 Cu2 C24 29.34(8) . . ?
C23 O1 Cu1 124.89(19) . . ?
C23 O2 Cu1 123.9(2) . 2_666 ?
C24 O3 Cu2 80.5(2) . . ?
C24 O4 Cu2 99.73(19) . . ?
C32 O5 Cu1 119.98(18) . . ?
C32 O6 Cu1 128.77(19) . 2_666 ?
C33 O7 Cu2 156.9(3) . 1_554 ?
C33 O8 Cu2 115.2(2) . 2_556 ?
C5 N1 C7 107.7(2) . . ?
C5 N1 C4 126.0(3) . . ?
C7 N1 C4 125.8(3) . . ?
C5 N2 C6 105.7(2) . . ?
C5 N2 Cu1 132.5(2) . . ?
C6 N2 Cu1 120.16(19) . . ?
C13 N3 C15 107.8(3) . . ?
C13 N3 C12 126.1(3) . . ?
C15 N3 C12 126.1(3) . . ?
C13 N4 C14 106.0(3) . . ?
C13 N4 Cu2 130.1(2) . . ?
C14 N4 Cu2 123.7(2) . . ?
C3 C1 C2 117.9(3) . . ?
C3 C1 C4 118.2(3) . . ?
C2 C1 C4 123.9(2) . . ?
C1 C2 C3 120.9(3) . 2_756 ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 2_756 . ?
C1 C3 C2 121.2(3) . 2_756 ?
C1 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 2_756 . ?
N1 C4 C1 113.2(2) . . ?
N1 C4 H4A 108.9 . . ?
C1 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
C1 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
N2 C5 N1 110.2(3) . . ?
N2 C5 C8 126.5(3) . . ?
N1 C5 C8 123.3(3) . . ?
C7 C6 N2 110.1(3) . . ?
C7 C6 H6A 125.0 . . ?
N2 C6 H6A 125.0 . . ?
C6 C7 N1 106.3(3) . . ?
C6 C7 H7A 126.8 . . ?
N1 C7 H7A 126.8 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C10 118.5(3) . . ?
C11 C9 C12 121.2(3) . . ?
C10 C9 C12 120.3(3) . . ?
C11 C10 C9 119.9(3) 2_467 . ?
C11 C10 H10A 120.0 2_467 . ?
C9 C10 H10A 120.0 . . ?
C9 C11 C10 121.6(3) . 2_467 ?
C9 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 2_467 . ?
N3 C12 C9 113.2(3) . . ?
N3 C12 H12A 108.9 . . ?
C9 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C9 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N4 C13 N3 110.1(3) . . ?
N4 C13 C16 125.1(3) . . ?
N3 C13 C16 124.8(3) . . ?
C15 C14 N4 110.0(3) . . ?
C15 C14 H14A 125.0 . . ?
N4 C14 H14A 125.0 . . ?
C14 C15 N3 106.1(3) . . ?
C14 C15 H15A 127.0 . . ?
N3 C15 H15A 127.0 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.0(3) . . ?
C18 C17 C23 121.6(3) . . ?
C22 C17 C23 119.4(3) . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 C24 121.8(3) . . ?
C20 C19 C24 118.7(3) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C20 C21 C22 117.8(3) . . ?
C20 C21 C25 120.3(3) . . ?
C22 C21 C25 121.9(3) . . ?
C21 C22 C17 121.5(3) . . ?
C21 C22 H22A 119.2 . . ?
C17 C22 H22A 119.2 . . ?
O1 C23 O2 125.7(3) . . ?
O1 C23 C17 117.3(3) . . ?
O2 C23 C17 117.0(3) . . ?
O3 C24 O4 120.0(3) . . ?
O3 C24 C19 122.0(3) . . ?
O4 C24 C19 118.0(3) . . ?
O3 C24 Cu2 70.19(19) . . ?
O4 C24 Cu2 50.04(15) . . ?
C19 C24 Cu2 166.4(2) . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 119.7(2) . . ?
C27 C26 C32 121.1(2) . . ?
C31 C26 C32 119.0(2) . . ?
C26 C27 C28 119.6(2) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 C33 118.9(3) . . ?
C27 C28 C33 121.3(3) . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C31 C30 C29 117.6(3) . . ?
C31 C30 C34 121.2(3) . . ?
C29 C30 C34 121.1(3) . . ?
C30 C31 C26 121.7(3) . . ?
C30 C31 H31A 119.1 . . ?
C26 C31 H31A 119.1 . . ?
O5 C32 O6 126.0(3) . . ?
O5 C32 C26 118.0(2) . . ?
O6 C32 C26 116.0(2) . . ?
O7 C33 O8 125.3(3) . . ?
O7 C33 C28 116.6(4) . . ?
O8 C33 C28 118.1(3) . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
O6 Cu1 O1 C23 78.1(3) 2_666 . . . ?
O2 Cu1 O1 C23 -5.2(6) 2_666 . . . ?
O5 Cu1 O1 C23 -87.4(3) . . . . ?
N2 Cu1 O1 C23 178.3(2) . . . . ?
Cu1 Cu1 O1 C23 -1.5(2) 2_666 . . . ?
O4 Cu2 O3 C24 -3.40(18) . . . . ?
N4 Cu2 O3 C24 -179.14(19) . . . . ?
O8 Cu2 O3 C24 -68.4(2) 2_556 . . . ?
O7 Cu2 O3 C24 90.4(2) 1_556 . . . ?
N4 Cu2 O4 C24 22.1(6) . . . . ?
O8 Cu2 O4 C24 137.6(2) 2_556 . . . ?
O7 Cu2 O4 C24 -84.8(2) 1_556 . . . ?
O3 Cu2 O4 C24 3.31(17) . . . . ?
O6 Cu1 O5 C32 3.9(5) 2_666 . . . ?
O1 Cu1 O5 C32 83.6(2) . . . . ?
O2 Cu1 O5 C32 -82.0(2) 2_666 . . . ?
N2 Cu1 O5 C32 179.6(2) . . . . ?
Cu1 Cu1 O5 C32 0.9(2) 2_666 . . . ?
O6 Cu1 N2 C5 17.4(3) 2_666 . . . ?
O1 Cu1 N2 C5 -72.5(3) . . . . ?
O2 Cu1 N2 C5 108.4(3) 2_666 . . . ?
O6 Cu1 N2 C6 -179.5(2) 2_666 . . . ?
O1 Cu1 N2 C6 90.6(2) . . . . ?
O2 Cu1 N2 C6 -88.5(2) 2_666 . . . ?
O5 Cu1 N2 C6 1.6(2) . . . . ?
O4 Cu2 N4 C13 2.1(7) . . . . ?
O8 Cu2 N4 C13 -113.0(3) 2_556 . . . ?
O7 Cu2 N4 C13 109.3(3) 1_556 . . . ?
O3 Cu2 N4 C13 19.2(3) . . . . ?
C24 Cu2 N4 C13 18.5(4) . . . . ?
O4 Cu2 N4 C14 176.7(4) . . . . ?
O8 Cu2 N4 C14 61.5(3) 2_556 . . . ?
O7 Cu2 N4 C14 -76.1(3) 1_556 . . . ?
O3 Cu2 N4 C14 -166.3(3) . . . . ?
C24 Cu2 N4 C14 -166.9(3) . . . . ?
C3 C1 C2 C3 0.2(6) . . . 2_756 ?
C4 C1 C2 C3 -179.6(3) . . . 2_756 ?
C2 C1 C3 C2 -0.2(6) . . . 2_756 ?
C4 C1 C3 C2 179.7(3) . . . 2_756 ?
C5 N1 C4 C1 78.0(4) . . . . ?
C7 N1 C4 C1 -93.2(4) . . . . ?
C3 C1 C4 N1 173.3(3) . . . . ?
C2 C1 C4 N1 -6.9(5) . . . . ?
C6 N2 C5 N1 -0.2(3) . . . . ?
Cu1 N2 C5 N1 164.71(19) . . . . ?
C6 N2 C5 C8 -179.2(3) . . . . ?
Cu1 N2 C5 C8 -14.3(4) . . . . ?
C7 N1 C5 N2 -0.1(3) . . . . ?
C4 N1 C5 N2 -172.6(3) . . . . ?
C7 N1 C5 C8 179.0(3) . . . . ?
C4 N1 C5 C8 6.5(5) . . . . ?
C5 N2 C6 C7 0.4(3) . . . . ?
Cu1 N2 C6 C7 -166.8(2) . . . . ?
N2 C6 C7 N1 -0.4(3) . . . . ?
C5 N1 C7 C6 0.3(3) . . . . ?
C4 N1 C7 C6 172.8(3) . . . . ?
C11 C9 C10 C11 0.6(5) . . . 2_467 ?
C12 C9 C10 C11 179.5(3) . . . 2_467 ?
C10 C9 C11 C10 -0.6(5) . . . 2_467 ?
C12 C9 C11 C10 -179.5(3) . . . 2_467 ?
C13 N3 C12 C9 -79.0(4) . . . . ?
C15 N3 C12 C9 100.7(4) . . . . ?
C11 C9 C12 N3 -63.1(4) . . . . ?
C10 C9 C12 N3 118.0(4) . . . . ?
C14 N4 C13 N3 -1.8(4) . . . . ?
Cu2 N4 C13 N3 173.5(2) . . . . ?
C14 N4 C13 C16 176.6(4) . . . . ?
Cu2 N4 C13 C16 -8.1(5) . . . . ?
C15 N3 C13 N4 2.0(4) . . . . ?
C12 N3 C13 N4 -178.3(3) . . . . ?
C15 N3 C13 C16 -176.4(4) . . . . ?
C12 N3 C13 C16 3.3(5) . . . . ?
C13 N4 C14 C15 0.9(5) . . . . ?
Cu2 N4 C14 C15 -174.7(3) . . . . ?
N4 C14 C15 N3 0.2(5) . . . . ?
C13 N3 C15 C14 -1.3(5) . . . . ?
C12 N3 C15 C14 179.0(3) . . . . ?
C22 C17 C18 C19 1.3(4) . . . . ?
C23 C17 C18 C19 -177.1(3) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C17 C18 C19 C24 179.9(3) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C24 C19 C20 C21 179.1(3) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C19 C20 C21 C25 179.8(3) . . . . ?
C20 C21 C22 C17 0.9(5) . . . . ?
C25 C21 C22 C17 -178.3(4) . . . . ?
C18 C17 C22 C21 -1.8(5) . . . . ?
C23 C17 C22 C21 176.6(3) . . . . ?
Cu1 O1 C23 O2 1.6(4) . . . . ?
Cu1 O1 C23 C17 -177.00(18) . . . . ?
Cu1 O2 C23 O1 -0.2(4) 2_666 . . . ?
Cu1 O2 C23 C17 178.39(18) 2_666 . . . ?
C18 C17 C23 O1 -173.3(3) . . . . ?
C22 C17 C23 O1 8.4(4) . . . . ?
C18 C17 C23 O2 8.0(4) . . . . ?
C22 C17 C23 O2 -170.3(3) . . . . ?
Cu2 O3 C24 O4 5.2(3) . . . . ?
Cu2 O3 C24 C19 -173.3(3) . . . . ?
Cu2 O4 C24 O3 -6.3(3) . . . . ?
Cu2 O4 C24 C19 172.2(2) . . . . ?
C18 C19 C24 O3 3.5(5) . . . . ?
C20 C19 C24 O3 -176.6(3) . . . . ?
C18 C19 C24 O4 -174.9(3) . . . . ?
C20 C19 C24 O4 4.9(4) . . . . ?
C18 C19 C24 Cu2 -148.7(8) . . . . ?
C20 C19 C24 Cu2 31.2(10) . . . . ?
O4 Cu2 C24 O3 174.2(3) . . . . ?
N4 Cu2 C24 O3 1.2(3) . . . . ?
O8 Cu2 C24 O3 127.0(2) 2_556 . . . ?
O7 Cu2 C24 O3 -89.6(2) 1_556 . . . ?
N4 Cu2 C24 O4 -172.96(19) . . . . ?
O8 Cu2 C24 O4 -47.2(2) 2_556 . . . ?
O7 Cu2 C24 O4 96.2(2) 1_556 . . . ?
O3 Cu2 C24 O4 -174.2(3) . . . . ?
O4 Cu2 C24 C19 -30.7(8) . . . . ?
N4 Cu2 C24 C19 156.4(8) . . . . ?
O8 Cu2 C24 C19 -77.8(9) 2_556 . . . ?
O7 Cu2 C24 C19 65.5(9) 1_556 . . . ?
O3 Cu2 C24 C19 155.2(10) . . . . ?
C31 C26 C27 C28 0.0(4) . . . . ?
C32 C26 C27 C28 176.0(2) . . . . ?
C26 C27 C28 C29 2.7(4) . . . . ?
C26 C27 C28 C33 -170.7(3) . . . . ?
C27 C28 C29 C30 -3.4(5) . . . . ?
C33 C28 C29 C30 170.2(3) . . . . ?
C28 C29 C30 C31 1.3(5) . . . . ?
C28 C29 C30 C34 -175.0(3) . . . . ?
C29 C30 C31 C26 1.5(5) . . . . ?
C34 C30 C31 C26 177.8(3) . . . . ?
C27 C26 C31 C30 -2.1(4) . . . . ?
C32 C26 C31 C30 -178.2(3) . . . . ?
Cu1 O5 C32 O6 -0.6(4) . . . . ?
Cu1 O5 C32 C26 -179.74(16) . . . . ?
Cu1 O6 C32 O5 -0.6(4) 2_666 . . . ?
Cu1 O6 C32 C26 178.63(17) 2_666 . . . ?
C27 C26 C32 O5 35.2(4) . . . . ?
C31 C26 C32 O5 -148.7(3) . . . . ?
C27 C26 C32 O6 -144.0(3) . . . . ?
C31 C26 C32 O6 32.0(4) . . . . ?
Cu2 O7 C33 O8 15.1(9) 1_554 . . . ?
Cu2 O7 C33 C28 -162.8(5) 1_554 . . . ?
Cu2 O8 C33 O7 -25.7(5) 2_556 . . . ?
Cu2 O8 C33 C28 152.2(2) 2_556 . . . ?
C29 C28 C33 O7 17.9(4) . . . . ?
C27 C28 C33 O7 -168.6(3) . . . . ?
C29 C28 C33 O8 -160.2(3) . . . . ?
C27 C28 C33 O8 13.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.90
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.068
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1538437'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H54 Cu4 N8 O19'
_chemical_formula_weight         1325.17

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'

_space_group_crystal_system      Triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   10.1526(11)
_cell_length_b                   11.2399(8)
_cell_length_c                   11.9600(13)
_cell_angle_alpha                88.231(7)
_cell_angle_beta                 88.555(9)
_cell_angle_gamma                82.101(7)
_cell_volume                     1350.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2753
_cell_measurement_theta_min      3.651
_cell_measurement_theta_max      27.637

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             678
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.67699
_exptl_absorpt_correction_T_max  1.00000
_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            10945
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         26.79
_reflns_number_total             5754
_reflns_number_gt                3869
_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)+(0.0530P)²+1.5573P] 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         5754
_refine_ls_number_parameters     394
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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 0.99127(6) -0.16452(4) 0.59645(5) 0.02637(17) Uani 1 1 d . . .
Cu2 Cu 1.27833(6) -0.11278(4) 0.72812(5) 0.02668(17) Uani 1 1 d . . .
O1 O 1.1179(4) 0.6861(3) 0.6025(3) 0.0487(10) Uani 1 1 d . . .
O2 O 1.2681(3) 0.7127(3) 0.7309(3) 0.0389(9) Uani 1 1 d . . .
O3 O 1.1197(3) 0.2595(3) 0.4853(3) 0.0354(8) Uani 1 1 d . . .
O4 O 1.0304(3) 0.1703(3) 0.6299(3) 0.0316(8) Uani 1 1 d . . .
O5 O 1.2949(3) 0.0645(2) 0.7251(3) 0.0287(7) Uani 1 1 d . . .
O6 O 1.2022(4) 0.1176(3) 0.8908(3) 0.0429(9) Uani 1 1 d . . .
O7 O 1.1153(3) -0.0749(2) 0.6548(3) 0.0298(8) Uani 1 1 d D . .
H1W H 1.098(7) 0.001(2) 0.635(6) 0.09(2) Uiso 1 1 d D . .
O8 O 1.2173(4) -0.1226(3) 0.9175(3) 0.0448(10) Uani 1 1 d D . .
H2W H 1.151(4) -0.158(5) 0.932(5) 0.054 Uiso 1 1 d D . .
H3W H 1.199(6) -0.048(2) 0.926(5) 0.054 Uiso 1 1 d D . .
O9 O 0.9986(6) 0.2492(5) 1.0133(5) 0.0874(17) Uani 1 1 d D . .
H4W H 1.061(6) 0.215(6) 0.966(5) 0.105 Uiso 1 1 d D . .
O10 O 0.995(2) 0.4599(14) 1.004(2) 0.081(6) Uani 0.25 1 d P . .
O11 O 0.9432(18) 0.3379(16) 0.9728(18) 0.077(6) Uani 0.25 1 d P . .
N1 N 0.8318(4) -0.0487(3) 0.6337(3) 0.0278(9) Uani 1 1 d . . .
N2 N 0.6836(4) 0.0806(3) 0.7210(4) 0.0357(10) Uani 1 1 d . . .
N3 N 0.4659(4) 0.8444(3) 0.7675(3) 0.0302(9) Uani 1 1 d . . .
N4 N 0.6634(4) 0.7387(3) 0.7852(4) 0.0346(10) Uani 1 1 d . . .
C1 C 0.5188(5) 0.8730(4) 0.8657(4) 0.0339(11) Uani 1 1 d . . .
H1 H 0.4774 0.9283 0.9161 0.041 Uiso 1 1 calc R . .
C2 C 0.6395(6) 0.8094(4) 0.8781(4) 0.0395(13) Uani 1 1 d . . .
H2 H 0.6961 0.8121 0.9376 0.047 Uiso 1 1 calc R . .
C3 C 0.5556(5) 0.7625(4) 0.7205(4) 0.0313(11) Uani 1 1 d . . .
C4 C 0.5451(5) 0.7051(5) 0.6116(4) 0.0413(13) Uani 1 1 d . . .
H4A H 0.4685 0.7445 0.5733 0.062 Uiso 1 1 calc R . .
H4B H 0.5363 0.6218 0.6244 0.062 Uiso 1 1 calc R . .
H4C H 0.6237 0.7118 0.5668 0.062 Uiso 1 1 calc R . .
C5 C 0.7786(5) 0.6465(4) 0.7647(5) 0.0432(14) Uani 1 1 d . . .
H5A H 0.8474 0.6552 0.8175 0.052 Uiso 1 1 calc R . .
H5B H 0.8143 0.6587 0.6899 0.052 Uiso 1 1 calc R . .
C6 C 0.7417(5) 0.5205(4) 0.7764(5) 0.0397(13) Uani 1 1 d . . .
C7 C 0.6754(6) 0.4827(5) 0.8709(5) 0.0502(15) Uani 1 1 d . . .
H7A H 0.6539 0.5353 0.9292 0.060 Uiso 1 1 calc R . .
C8 C 0.6406(6) 0.3677(5) 0.8799(5) 0.0513(16) Uani 1 1 d . . .
H8 H 0.5963 0.3440 0.9440 0.062 Uiso 1 1 calc R . .
C9 C 0.6717(5) 0.2874(4) 0.7934(4) 0.0370(12) Uani 1 1 d . . .
C10 C 0.7397(6) 0.3247(5) 0.7002(5) 0.0468(14) Uani 1 1 d . . .
H10 H 0.7624 0.2721 0.6421 0.056 Uiso 1 1 calc R . .
C11 C 0.7744(5) 0.4392(5) 0.6926(4) 0.0410(13) Uani 1 1 d . . .
H11 H 0.8209 0.4622 0.6294 0.049 Uiso 1 1 calc R . .
C12 C 0.6261(6) 0.1645(4) 0.8054(5) 0.0438(14) Uani 1 1 d . . .
H12A H 0.6495 0.1305 0.8789 0.053 Uiso 1 1 calc R . .
H12B H 0.5299 0.1740 0.8007 0.053 Uiso 1 1 calc R . .
C13 C 0.6299(5) 0.0596(5) 0.6211(5) 0.0407(13) Uani 1 1 d . . .
H13 H 0.5472 0.0930 0.5947 0.049 Uiso 1 1 calc R . .
C14 C 0.7207(5) -0.0194(4) 0.5684(4) 0.0338(11) Uani 1 1 d . . .
H14 H 0.7103 -0.0500 0.4983 0.041 Uiso 1 1 calc R . .
C15 C 0.8049(5) 0.0144(4) 0.7266(4) 0.0313(11) Uani 1 1 d . . .
C16 C 0.8908(6) 0.0124(5) 0.8247(4) 0.0439(13) Uani 1 1 d . . .
H16A H 0.9334 0.0836 0.8232 0.066 Uiso 1 1 calc R . .
H16B H 0.9571 -0.0572 0.8228 0.066 Uiso 1 1 calc R . .
H16C H 0.8376 0.0095 0.8921 0.066 Uiso 1 1 calc R . .
C17 C 1.1999(5) 0.6510(4) 0.6765(4) 0.0288(11) Uani 1 1 d . . .
C18 C 1.2199(5) 0.5170(4) 0.7033(4) 0.0279(10) Uani 1 1 d . . .
C19 C 1.1616(4) 0.4405(4) 0.6372(4) 0.0251(10) Uani 1 1 d . . .
H19 H 1.1159 0.4717 0.5741 0.030 Uiso 1 1 calc R . .
C20 C 1.1696(4) 0.3186(4) 0.6627(4) 0.0223(9) Uani 1 1 d . . .
C21 C 1.2359(5) 0.2720(4) 0.7588(4) 0.0247(10) Uani 1 1 d . . .
C22 C 1.2952(5) 0.3492(4) 0.8254(4) 0.0320(11) Uani 1 1 d . . .
H22 H 1.3391 0.3190 0.8897 0.038 Uiso 1 1 calc R . .
C23 C 1.2888(5) 0.4711(4) 0.7960(4) 0.0344(12) Uani 1 1 d . . .
H23 H 1.3313 0.5212 0.8392 0.041 Uiso 1 1 calc R . .
C24 C 1.1014(5) 0.2420(4) 0.5895(4) 0.0278(10) Uani 1 1 d . . .
C25 C 1.2437(5) 0.1406(4) 0.7952(4) 0.0276(10) 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 O7 1.877(3) . ?
Cu1 O3 1.953(3) 2_756 ?
Cu1 O1 1.970(3) 1_545 ?
Cu1 N1 1.984(4) . ?
Cu2 O7 1.883(3) . ?
Cu2 N3 1.965(4) 1_645 ?
Cu2 O2 1.977(3) 1_545 ?
Cu2 O5 2.022(3) . ?
Cu2 O8 2.337(4) . ?
O1 C17 1.249(6) . ?
O1 Cu1 1.970(3) 1_565 ?
O2 C17 1.252(5) . ?
O2 Cu2 1.977(3) 1_565 ?
O3 C24 1.269(5) . ?
O3 Cu1 1.953(3) 2_756 ?
O4 C24 1.233(5) . ?
O5 C25 1.267(5) . ?
O6 C25 1.240(5) . ?
O7 H1W 0.88(2) . ?
O8 H2W 0.841(19) . ?
O8 H3W 0.85(2) . ?
O9 O11 1.172(16) . ?
O9 H4W 0.89(2) . ?
O10 O10 0.92(3) 2_767 ?
O10 O11 1.59(3) . ?
N1 C15 1.339(6) . ?
N1 C14 1.383(6) . ?
N2 C15 1.350(6) . ?
N2 C13 1.366(7) . ?
N2 C12 1.459(6) . ?
N3 C3 1.330(6) . ?
N3 C1 1.369(6) . ?
N3 Cu2 1.965(4) 1_465 ?
N4 C3 1.348(6) . ?
N4 C2 1.383(6) . ?
N4 C5 1.473(6) . ?
C1 C2 1.341(7) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.483(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.514(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.381(7) . ?
C6 C7 1.387(7) . ?
C7 C8 1.386(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.395(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(7) . ?
C9 C12 1.517(7) . ?
C10 C11 1.380(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.347(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.478(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.518(6) . ?
C18 C23 1.375(6) . ?
C18 C19 1.386(6) . ?
C19 C20 1.386(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(6) . ?
C20 C24 1.492(6) . ?
C21 C22 1.400(6) . ?
C21 C25 1.518(6) . ?
C22 C23 1.397(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?

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 O3 170.99(14) . 2_756 ?
O7 Cu1 O1 92.24(14) . 1_545 ?
O3 Cu1 O1 84.64(14) 2_756 1_545 ?
O7 Cu1 N1 95.98(14) . . ?
O3 Cu1 N1 89.86(15) 2_756 . ?
O1 Cu1 N1 158.67(16) 1_545 . ?
O7 Cu2 N3 166.12(15) . 1_645 ?
O7 Cu2 O2 93.06(13) . 1_545 ?
N3 Cu2 O2 86.63(14) 1_645 1_545 ?
O7 Cu2 O5 88.46(12) . . ?
N3 Cu2 O5 91.67(14) 1_645 . ?
O2 Cu2 O5 178.23(14) 1_545 . ?
O7 Cu2 O8 104.02(15) . . ?
N3 Cu2 O8 89.78(16) 1_645 . ?
O2 Cu2 O8 85.29(14) 1_545 . ?
O5 Cu2 O8 95.21(12) . . ?
C17 O1 Cu1 128.1(3) . 1_565 ?
C17 O2 Cu2 131.7(3) . 1_565 ?
C24 O3 Cu1 109.0(3) . 2_756 ?
C25 O5 Cu2 126.3(3) . . ?
Cu1 O7 Cu2 134.95(16) . . ?
Cu1 O7 H1W 111(5) . . ?
Cu2 O7 H1W 113(5) . . ?
Cu2 O8 H2W 115(4) . . ?
Cu2 O8 H3W 97(4) . . ?
H2W O8 H3W 111(6) . . ?
O11 O9 H4W 110(5) . . ?
O10 O10 O11 155(4) 2_767 . ?
O9 O11 O10 116.4(16) . . ?
C15 N1 C14 105.0(4) . . ?
C15 N1 Cu1 128.7(3) . . ?
C14 N1 Cu1 126.2(3) . . ?
C15 N2 C13 108.0(4) . . ?
C15 N2 C12 124.8(5) . . ?
C13 N2 C12 127.1(5) . . ?
C3 N3 C1 106.4(4) . . ?
C3 N3 Cu2 127.5(3) . 1_465 ?
C1 N3 Cu2 124.4(3) . 1_465 ?
C3 N4 C2 107.1(4) . . ?
C3 N4 C5 125.8(4) . . ?
C2 N4 C5 126.9(5) . . ?
C2 C1 N3 109.7(4) . . ?
C2 C1 H1 125.2 . . ?
N3 C1 H1 125.2 . . ?
C1 C2 N4 106.6(5) . . ?
C1 C2 H2 126.7 . . ?
N4 C2 H2 126.7 . . ?
N3 C3 N4 110.2(4) . . ?
N3 C3 C4 126.8(5) . . ?
N4 C3 C4 122.9(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C5 C6 112.0(4) . . ?
N4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C11 C6 C7 117.8(5) . . ?
C11 C6 C5 120.6(5) . . ?
C7 C6 C5 121.6(5) . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C9 120.5(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 118.3(5) . . ?
C10 C9 C12 123.3(5) . . ?
C8 C9 C12 118.3(4) . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 121.7(5) . . ?
C10 C11 H11 119.1 . . ?
C6 C11 H11 119.1 . . ?
N2 C12 C9 113.7(4) . . ?
N2 C12 H12A 108.8 . . ?
C9 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C9 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 N2 106.2(5) . . ?
C14 C13 H13 126.9 . . ?
N2 C13 H13 126.9 . . ?
C13 C14 N1 110.3(5) . . ?
C13 C14 H14 124.9 . . ?
N1 C14 H14 124.9 . . ?
N1 C15 N2 110.4(4) . . ?
N1 C15 C16 126.5(5) . . ?
N2 C15 C16 123.0(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 O2 128.0(4) . . ?
O1 C17 C18 115.9(4) . . ?
O2 C17 C18 116.1(4) . . ?
C23 C18 C19 119.4(4) . . ?
C23 C18 C17 120.8(4) . . ?
C19 C18 C17 119.7(4) . . ?
C18 C19 C20 121.8(4) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 C24 118.9(4) . . ?
C21 C20 C24 121.9(4) . . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 C25 122.4(4) . . ?
C22 C21 C25 118.5(4) . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C18 C23 C22 120.0(4) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
O4 C24 O3 124.0(4) . . ?
O4 C24 C20 121.0(4) . . ?
O3 C24 C20 114.9(4) . . ?
O6 C25 O5 126.0(4) . . ?
O6 C25 C21 117.6(4) . . ?
O5 C25 C21 116.4(4) . . ?

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 Cu2 O5 C25 84.3(4) . . . . ?
N3 Cu2 O5 C25 -109.6(4) 1_645 . . . ?
O8 Cu2 O5 C25 -19.6(4) . . . . ?
O1 Cu1 O7 Cu2 -14.8(3) 1_545 . . . ?
N1 Cu1 O7 Cu2 145.5(3) . . . . ?
N3 Cu2 O7 Cu1 85.0(6) 1_645 . . . ?
O2 Cu2 O7 Cu1 -3.4(3) 1_545 . . . ?
O5 Cu2 O7 Cu1 175.7(3) . . . . ?
O8 Cu2 O7 Cu1 -89.3(3) . . . . ?
O10 O10 O11 O9 161(9) 2_767 . . . ?
O7 Cu1 N1 C15 -40.9(4) . . . . ?
O3 Cu1 N1 C15 146.0(4) 2_756 . . . ?
O1 Cu1 N1 C15 71.2(6) 1_545 . . . ?
O7 Cu1 N1 C14 141.7(4) . . . . ?
O3 Cu1 N1 C14 -31.5(4) 2_756 . . . ?
O1 Cu1 N1 C14 -106.2(5) 1_545 . . . ?
C3 N3 C1 C2 0.1(5) . . . . ?
Cu2 N3 C1 C2 166.3(3) 1_465 . . . ?
N3 C1 C2 N4 0.1(5) . . . . ?
C3 N4 C2 C1 -0.2(5) . . . . ?
C5 N4 C2 C1 -175.0(4) . . . . ?
C1 N3 C3 N4 -0.2(5) . . . . ?
Cu2 N3 C3 N4 -165.8(3) 1_465 . . . ?
C1 N3 C3 C4 -178.8(4) . . . . ?
Cu2 N3 C3 C4 15.6(7) 1_465 . . . ?
C2 N4 C3 N3 0.2(5) . . . . ?
C5 N4 C3 N3 175.1(4) . . . . ?
C2 N4 C3 C4 178.9(4) . . . . ?
C5 N4 C3 C4 -6.3(7) . . . . ?
C3 N4 C5 C6 -66.7(6) . . . . ?
C2 N4 C5 C6 107.1(6) . . . . ?
N4 C5 C6 C11 128.3(5) . . . . ?
N4 C5 C6 C7 -52.1(7) . . . . ?
C11 C6 C7 C8 -1.3(9) . . . . ?
C5 C6 C7 C8 179.1(5) . . . . ?
C6 C7 C8 C9 -0.1(10) . . . . ?
C7 C8 C9 C10 1.2(9) . . . . ?
C7 C8 C9 C12 -177.4(6) . . . . ?
C8 C9 C10 C11 -0.9(9) . . . . ?
C12 C9 C10 C11 177.6(5) . . . . ?
C9 C10 C11 C6 -0.6(9) . . . . ?
C7 C6 C11 C10 1.7(9) . . . . ?
C5 C6 C11 C10 -178.7(5) . . . . ?
C15 N2 C12 C9 82.8(6) . . . . ?
C13 N2 C12 C9 -93.3(6) . . . . ?
C10 C9 C12 N2 12.0(8) . . . . ?
C8 C9 C12 N2 -169.5(5) . . . . ?
C15 N2 C13 C14 0.0(5) . . . . ?
C12 N2 C13 C14 176.7(4) . . . . ?
N2 C13 C14 N1 -0.1(5) . . . . ?
C15 N1 C14 C13 0.2(5) . . . . ?
Cu1 N1 C14 C13 178.1(3) . . . . ?
C14 N1 C15 N2 -0.2(5) . . . . ?
Cu1 N1 C15 N2 -178.0(3) . . . . ?
C14 N1 C15 C16 178.2(4) . . . . ?
Cu1 N1 C15 C16 0.4(7) . . . . ?
C13 N2 C15 N1 0.1(5) . . . . ?
C12 N2 C15 N1 -176.6(4) . . . . ?
C13 N2 C15 C16 -178.4(4) . . . . ?
C12 N2 C15 C16 4.9(7) . . . . ?
Cu1 O1 C17 O2 -37.7(8) 1_565 . . . ?
Cu1 O1 C17 C18 142.8(3) 1_565 . . . ?
Cu2 O2 C17 O1 0.8(8) 1_565 . . . ?
Cu2 O2 C17 C18 -179.7(3) 1_565 . . . ?
O1 C17 C18 C23 -168.3(5) . . . . ?
O2 C17 C18 C23 12.1(7) . . . . ?
O1 C17 C18 C19 8.0(7) . . . . ?
O2 C17 C18 C19 -171.6(4) . . . . ?
C23 C18 C19 C20 0.7(7) . . . . ?
C17 C18 C19 C20 -175.6(4) . . . . ?
C18 C19 C20 C21 1.3(7) . . . . ?
C18 C19 C20 C24 178.4(4) . . . . ?
C19 C20 C21 C22 -1.5(7) . . . . ?
C24 C20 C21 C22 -178.5(4) . . . . ?
C19 C20 C21 C25 177.2(4) . . . . ?
C24 C20 C21 C25 0.2(7) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C25 C21 C22 C23 -179.1(4) . . . . ?
C19 C18 C23 C22 -2.5(7) . . . . ?
C17 C18 C23 C22 173.7(4) . . . . ?
C21 C22 C23 C18 2.4(7) . . . . ?
Cu1 O3 C24 O4 4.1(5) 2_756 . . . ?
Cu1 O3 C24 C20 -174.1(3) 2_756 . . . ?
C19 C20 C24 O4 -132.2(4) . . . . ?
C21 C20 C24 O4 44.8(6) . . . . ?
C19 C20 C24 O3 46.0(6) . . . . ?
C21 C20 C24 O3 -137.0(4) . . . . ?
Cu2 O5 C25 O6 18.5(7) . . . . ?
Cu2 O5 C25 C21 -163.0(3) . . . . ?
C20 C21 C25 O6 -123.8(5) . . . . ?
C22 C21 C25 O6 54.9(6) . . . . ?
C20 C21 C25 O5 57.5(6) . . . . ?
C22 C21 C25 O5 -123.8(5) . . . . ?

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 O4 0.88(2) 1.93(3) 2.781(4) 164(6) .
O8 H2W O9 0.841(19) 2.03(2) 2.865(6) 172(6) 2_757
O8 H3W O6 0.85(2) 1.90(3) 2.692(5) 156(5) .
O9 H4W O6 0.89(2) 1.90(3) 2.784(6) 168(7) .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1538440'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-04-21 downloaded from the CCDC.
;
_audit_creation_date             2017-03-16
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 Cu2 N4 O8,H2O'
_chemical_formula_sum            'C36 H34 Cu2 N4 O9'
_chemical_formula_weight         793.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.2620(3)
_cell_length_b                   21.1852(5)
_cell_length_c                   15.7859(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.520(3)
_cell_angle_gamma                90
_cell_volume                     3402.37(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3184
_cell_measurement_temperature    223.00(10)
_cell_measurement_theta_max      73.1890
_cell_measurement_theta_min      4.8150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56962
_exptl_absorpt_correction_type   multi-scan
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         4.174
_diffrn_ambient_temperature      223.00(10)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -28.00   36.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343   37.0000 -180.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega  -42.00   15.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343   37.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega   11.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2343   57.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega   -4.00   37.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2343  -99.0000  120.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega   86.00  165.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      105.9522   45.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
  6 omega   29.00   57.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
  7 omega  104.00  164.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      105.9522  111.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega   29.00  138.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -77.0000 -180.0000 109

#__ type_ start__ end____ width___ exp.time_
  9 omega   31.00   87.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega   75.00  149.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      105.9522   30.0000  -60.0000 74
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0023319000
_diffrn_orient_matrix_UB_12      0.0266814000
_diffrn_orient_matrix_UB_13      0.0909157000
_diffrn_orient_matrix_UB_21      0.0620035000
_diffrn_orient_matrix_UB_22      0.0615535000
_diffrn_orient_matrix_UB_23      -0.0280071000
_diffrn_orient_matrix_UB_31      -0.1380605000
_diffrn_orient_matrix_UB_32      0.0281854000
_diffrn_orient_matrix_UB_33      -0.0252303000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2610
_reflns_number_total             2999
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
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_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         0.763
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.043
_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)+(0.0848P)²+2.9813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1299
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H5'-C5'
 0.93 with sigma of 0.02
 H4'-C4'
 0.93 with sigma of 0.02
3. Others
 Fixed Sof: H4A(0.6) H4B(0.4) H4'(0.6) H5'(0.6) C7'(0.6) N1'(0.6) C4'(0.6)
 C5'(0.6) N2'(0.6) C8'(0.6) H8'A(0.6) H8'B(0.6) H8'C(0.6) C7(0.4) N1(0.4)
 C6(0.4) H6(0.4) C5(0.4) H5(0.4) N2(0.4) C8(0.4) H8A(0.4) H8B(0.4) H8C(0.4)
 O6(0.25) O5(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4A), C4(H4B), C12(H12), C13(H13), C17(H17), C18(H18),
 C6(H6), C5(H5)
4.c Fitted pentagon refined as free rotating group:
 C7'(N1',C4',C5',N2'), C7(N1,C6,C5,N2)
4.d Idealised Me refined as rotating group:
 C8'(H8'A,H8'B,H8'C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42038(4) 0.54753(2) 0.51717(2) 0.02437(18) Uani 1 1 d . . . . .
O1 O 0.5382(3) 0.54595(12) 0.62707(15) 0.0450(6) Uani 1 1 d . . . . .
O2 O 0.6667(2) 0.46565(14) 0.60212(16) 0.0471(6) Uani 1 1 d . . . . .
O3 O 0.5519(2) 0.60012(10) 0.47099(16) 0.0377(5) Uani 1 1 d . . . . .
O4 O 0.6874(2) 0.52180(10) 0.44667(18) 0.0435(6) Uani 1 1 d . . . . .
C1 C 0.0676(3) 0.76146(16) 0.6787(2) 0.0379(7) Uani 1 1 d . . . . .
C2 C 0.0339(3) 0.81811(14) 0.7148(2) 0.0368(7) Uani 1 1 d . . . . .
H2 H 0.057017 0.856207 0.691563 0.044 Uiso 1 1 calc R . . . .
C3 C 0.0336(4) 0.70506(15) 0.7148(2) 0.0409(7) Uani 1 1 d . . . . .
H3 H 0.056220 0.666933 0.691391 0.049 Uiso 1 1 calc R . . . .
C4 C 0.1344(5) 0.7650(2) 0.5990(3) 0.0591(11) Uani 1 1 d . . . . .
H4A H 0.148976 0.803370 0.573278 0.071 Uiso 0.6 1 calc R . . A 1
H4B H 0.120642 0.796575 0.557898 0.071 Uiso 0.4 1 calc R . . B 2
C9 C 0.6337(3) 0.51041(18) 0.64689(19) 0.0389(8) Uani 1 1 d . . . . .
C10 C 0.7134(4) 0.5227(3) 0.7334(3) 0.0766(17) Uani 1 1 d . . . . .
H10A H 0.688184 0.563720 0.753046 0.092 Uiso 1 1 calc R . . . .
H10B H 0.687668 0.491584 0.773180 0.092 Uiso 1 1 calc R . . . .
C11 C 0.8616(3) 0.52132(17) 0.7390(2) 0.0365(7) Uani 1 1 d . . . . .
C12 C 0.9327(3) 0.52162(16) 0.8201(2) 0.0357(7) Uani 1 1 d . . . . .
H12 H 0.888432 0.521175 0.867888 0.043 Uiso 1 1 calc R . . . .
C13 C 1.0692(3) 0.52258(19) 0.8307(2) 0.0435(8) Uani 1 1 d . . . . .
H13 H 1.114920 0.524089 0.885556 0.052 Uiso 1 1 calc R . . . .
C14 C 0.6557(3) 0.57858(13) 0.44893(17) 0.0283(6) Uani 1 1 d . . . . .
C15 C 0.7551(3) 0.62552(15) 0.4224(2) 0.0406(7) Uani 1 1 d . . . . .
H15A H 0.842610 0.608153 0.437167 0.049 Uiso 1 1 calc R . . . .
H15B H 0.740027 0.630241 0.360773 0.049 Uiso 1 1 calc R . . . .
C16 C 0.7510(3) 0.68999(14) 0.4625(2) 0.0346(6) Uani 1 1 d . . . . .
C17 C 0.7497(3) 0.69683(15) 0.5499(2) 0.0394(7) Uani 1 1 d . . . . .
H17 H 0.749566 0.661072 0.584063 0.047 Uiso 1 1 calc R . . . .
C18 C 0.7514(3) 0.74404(16) 0.4130(2) 0.0389(7) Uani 1 1 d . . . . .
H18 H 0.752470 0.740506 0.354396 0.047 Uiso 1 1 calc R . . . .
H4' H 0.130(5) 0.5862(18) 0.445(3) 0.018(11) Uiso 0.6 1 d D . . C 1
H5' H 0.009(3) 0.692(2) 0.482(3) 0.022(12) Uiso 0.6 1 d D . . D 1
C7' C 0.2899(3) 0.67244(16) 0.5869(2) 0.0335(11) Uani 0.6 1 d . . . E 1
N1' N 0.2780(3) 0.61624(14) 0.5374(2) 0.0250(8) Uani 0.6 1 d G . . E 1
C4' C 0.1540(4) 0.6173(2) 0.4857(3) 0.0373(17) Uani 0.6 1 d DG . . E 1
C5' C 0.0891(3) 0.6741(2) 0.5032(3) 0.0383(12) Uani 0.6 1 d DG . . E 1
N2' N 0.1732(4) 0.70820(15) 0.5657(3) 0.0342(14) Uani 0.6 1 d G . . E 1
C8' C 0.3949(8) 0.6888(4) 0.6455(5) 0.0451(18) Uani 0.6 1 d . . . E 1
H8'A H 0.366085 0.694271 0.700496 0.068 Uiso 0.6 1 calc GR . . E 1
H8'B H 0.432185 0.727579 0.628342 0.068 Uiso 0.6 1 calc GR . . E 1
H8'C H 0.459993 0.656048 0.648752 0.068 Uiso 0.6 1 calc GR . . E 1
C7 C 0.2162(6) 0.6565(3) 0.5515(4) 0.053(3) Uani 0.4 1 d . . . E 2
N1 N 0.3408(7) 0.6273(2) 0.5727(4) 0.0366(15) Uani 0.4 1 d G . . E 2
C6 C 0.4197(5) 0.6676(4) 0.6302(5) 0.054(4) Uani 0.4 1 d G . . E 2
H6 H 0.505815 0.659924 0.654313 0.065 Uiso 0.4 1 calc R . . E 2
C5 C 0.3439(8) 0.7218(3) 0.6445(5) 0.052(2) Uani 0.4 1 d G . . E 2
H5 H 0.371709 0.755735 0.679574 0.062 Uiso 0.4 1 calc R . . E 2
N2 N 0.2182(7) 0.7149(3) 0.5958(5) 0.048(3) Uani 0.4 1 d G . . E 2
C8 C 0.1170(13) 0.6343(6) 0.4989(7) 0.045(3) Uani 0.4 1 d . . . E 2
H8A H 0.120742 0.589033 0.498558 0.068 Uiso 0.4 1 calc GR . . E 2
H8B H 0.121934 0.649974 0.442332 0.068 Uiso 0.4 1 calc GR . . E 2
H8C H 0.035933 0.647694 0.517361 0.068 Uiso 0.4 1 calc GR . . E 2
O6 O 0.500000 0.858(3) 0.750000 0.46(4) Uani 0.5 2 d S T P F 2
O5 O 0.356(3) 0.8702(12) 0.7184(16) 0.138(10) Uani 0.25 1 d . . . G 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.6928(7) 5_666 ?
Cu1 O1 1.981(2) . ?
Cu1 O2 1.996(2) 5_666 ?
Cu1 O3 1.962(2) . ?
Cu1 O4 1.968(2) 5_666 ?
Cu1 N1' 2.116(2) . ?
Cu1 N1 2.117(5) . ?
O1 C9 1.243(4) . ?
O2 C9 1.255(5) . ?
O3 C14 1.250(4) . ?
O4 C14 1.248(4) . ?
C1 C2 1.392(4) . ?
C1 C3 1.388(5) . ?
C1 C4 1.512(5) . ?
C2 C2 1.386(6) 2_556 ?
C2 H2 0.9300 . ?
C3 C3 1.383(7) 2_556 ?
C3 H3 0.9300 . ?
C4 H4A 0.9300 . ?
C4 H4B 0.9300 . ?
C4 N2' 1.391(5) . ?
C4 N2 1.370(6) . ?
C9 C10 1.519(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.512(5) . ?
C11 C12 1.388(4) . ?
C11 C13 1.386(5) 2_756 ?
C12 H12 0.9300 . ?
C12 C13 1.389(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.522(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.509(4) . ?
C16 C17 1.389(5) . ?
C16 C18 1.387(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(5) 7_666 ?
C18 H18 0.9300 . ?
C7' N1' 1.4200 . ?
C7' N2' 1.4200 . ?
C7' C8' 1.370(8) . ?
N1' C4' 1.4200 . ?
C4' H4' 0.93(2) . ?
C4' C5' 1.4200 . ?
C5' H5' 0.92(2) . ?
C5' N2' 1.4200 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C7 N1 1.4200 . ?
C7 N2 1.4200 . ?
C7 C8 1.314(13) . ?
N1 C6 1.4200 . ?
C6 H6 0.9300 . ?
C6 C5 1.4200 . ?
C5 H5 0.9300 . ?
C5 N2 1.4200 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu1 81.19(7) . 5_666 ?
O1 Cu1 O2 166.11(11) . 5_666 ?
O1 Cu1 N1' 103.50(13) . . ?
O1 Cu1 N1 82.8(2) . . ?
O2 Cu1 Cu1 85.06(8) 5_666 5_666 ?
O2 Cu1 N1' 90.36(13) 5_666 . ?
O2 Cu1 N1 110.7(2) 5_666 . ?
O3 Cu1 Cu1 83.39(7) . 5_666 ?
O3 Cu1 O1 87.95(11) . . ?
O3 Cu1 O2 88.49(11) . 5_666 ?
O3 Cu1 O4 166.29(9) . 5_666 ?
O3 Cu1 N1' 100.80(12) . . ?
O3 Cu1 N1 91.27(19) . . ?
O4 Cu1 Cu1 83.06(7) 5_666 5_666 ?
O4 Cu1 O1 92.02(12) 5_666 . ?
O4 Cu1 O2 88.28(12) 5_666 5_666 ?
O4 Cu1 N1' 92.54(12) 5_666 . ?
O4 Cu1 N1 102.34(19) 5_666 . ?
N1' Cu1 Cu1 173.73(11) . 5_666 ?
C9 O1 Cu1 127.0(2) . . ?
C9 O2 Cu1 121.1(2) . 5_666 ?
C14 O3 Cu1 123.30(19) . . ?
C14 O4 Cu1 123.57(19) . 5_666 ?
C2 C1 C4 117.6(3) . . ?
C3 C1 C2 119.0(3) . . ?
C3 C1 C4 123.3(3) . . ?
C1 C2 H2 119.8 . . ?
C2 C2 C1 120.40(18) 2_556 . ?
C2 C2 H2 119.8 2_556 . ?
C1 C3 H3 119.7 . . ?
C3 C3 C1 120.56(19) 2_556 . ?
C3 C3 H3 119.7 2_556 . ?
C1 C4 H4A 121.5 . . ?
C1 C4 H4B 124.8 . . ?
N2' C4 C1 117.1(3) . . ?
N2' C4 H4A 121.5 . . ?
N2 C4 C1 110.3(4) . . ?
N2 C4 H4B 124.8 . . ?
O1 C9 O2 125.3(3) . . ?
O1 C9 C10 115.9(3) . . ?
O2 C9 C10 118.8(3) . . ?
C9 C10 H10A 107.8 . . ?
C9 C10 H10B 107.8 . . ?
H10A C10 H10B 107.2 . . ?
C11 C10 C9 117.9(3) . . ?
C11 C10 H10A 107.8 . . ?
C11 C10 H10B 107.8 . . ?
C12 C11 C10 117.2(3) . . ?
C13 C11 C10 124.7(3) 2_756 . ?
C13 C11 C12 118.0(3) 2_756 . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C13 C12 121.2(3) 2_756 . ?
C11 C13 H13 119.4 2_756 . ?
C12 C13 H13 119.4 . . ?
O3 C14 C15 117.7(3) . . ?
O4 C14 O3 126.5(3) . . ?
O4 C14 C15 115.8(3) . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 C14 114.8(3) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C17 C16 C15 121.1(3) . . ?
C18 C16 C15 120.6(3) . . ?
C18 C16 C17 118.3(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(3) 7_666 . ?
C18 C17 H17 119.5 7_666 . ?
C16 C18 H18 119.7 . . ?
C17 C18 C16 120.6(3) 7_666 . ?
C17 C18 H18 119.7 7_666 . ?
N1' C7' N2' 108.0 . . ?
C8' C7' N1' 125.9(4) . . ?
C8' C7' N2' 126.1(4) . . ?
C7' N1' Cu1 130.4(2) . . ?
C4' N1' Cu1 120.6(2) . . ?
C4' N1' C7' 108.0 . . ?
N1' C4' H4' 121(3) . . ?
N1' C4' C5' 108.0 . . ?
C5' C4' H4' 130(3) . . ?
C4' C5' H5' 134(3) . . ?
N2' C5' H5' 118(3) . . ?
N2' C5' C4' 108.0 . . ?
C4 N2' C7' 130.3(4) . . ?
C4 N2' C5' 121.6(4) . . ?
C7' N2' C5' 108.0 . . ?
C7' C8' H8'A 109.5 . . ?
C7' C8' H8'B 109.5 . . ?
C7' C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
N2 C7 N1 108.0 . . ?
C8 C7 N1 126.3(8) . . ?
C8 C7 N2 125.7(8) . . ?
C7 N1 Cu1 129.4(4) . . ?
C6 N1 Cu1 121.8(4) . . ?
C6 N1 C7 108.0 . . ?
N1 C6 H6 126.0 . . ?
N1 C6 C5 108.0 . . ?
C5 C6 H6 126.0 . . ?
C6 C5 H5 126.0 . . ?
N2 C5 C6 108.0 . . ?
N2 C5 H5 126.0 . . ?
C4 N2 C7 136.4(6) . . ?
C4 N2 C5 115.5(6) . . ?
C5 N2 C7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
C4 H4A N1' 0.93 2.62 3.505(9) 159.4 7_566
C4 H4B N1 0.93 2.69 3.578(14) 160.5 7_566
C8' H8'C O1 0.96 2.50 3.394(10) 154.0 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C9 O2 -5.5(5) . . . . ?
Cu1 O1 C9 C10 175.7(3) . . . . ?
Cu1 O2 C9 O1 8.0(5) 5_666 . . . ?
Cu1 O2 C9 C10 -173.2(3) 5_666 . . . ?
Cu1 O3 C14 O4 5.5(5) . . . . ?
Cu1 O3 C14 C15 -174.1(2) . . . . ?
Cu1 O4 C14 O3 -2.5(5) 5_666 . . . ?
Cu1 O4 C14 C15 177.1(2) 5_666 . . . ?
Cu1 N1' C4' C5' -169.7(3) . . . . ?
Cu1 N1 C6 C5 170.3(5) . . . . ?
O1 C9 C10 C11 -136.4(5) . . . . ?
O2 C9 C10 C11 44.7(7) . . . . ?
O3 C14 C15 C16 27.3(4) . . . . ?
O4 C14 C15 C16 -152.4(3) . . . . ?
C1 C4 N2' C7' -85.3(5) . . . . ?
C1 C4 N2' C5' 91.1(5) . . . . ?
C1 C4 N2 C7 102.3(7) . . . . ?
C1 C4 N2 C5 -82.1(6) . . . . ?
C2 C1 C3 C3 0.5(7) . . . 2_556 ?
C2 C1 C4 N2' 177.1(4) . . . . ?
C2 C1 C4 N2 149.0(5) . . . . ?
C3 C1 C2 C2 -0.7(6) . . . 2_556 ?
C3 C1 C4 N2' -5.8(6) . . . . ?
C3 C1 C4 N2 -33.9(7) . . . . ?
C4 C1 C2 C2 176.5(4) . . . 2_556 ?
C4 C1 C3 C3 -176.6(5) . . . 2_556 ?
C9 C10 C11 C12 -169.1(4) . . . . ?
C9 C10 C11 C13 13.8(8) . . . 2_756 ?
C10 C11 C12 C13 -177.8(4) . . . . ?
C11 C12 C13 C11 -2.0(5) . . . 2_756 ?
C13 C11 C12 C13 -0.6(5) 2_756 . . . ?
C14 C15 C16 C17 48.5(4) . . . . ?
C14 C15 C16 C18 -133.0(3) . . . . ?
C15 C16 C17 C18 178.7(3) . . . 7_666 ?
C15 C16 C18 C17 -178.7(3) . . . 7_666 ?
C17 C16 C18 C17 -0.1(5) . . . 7_666 ?
C18 C16 C17 C18 0.1(5) . . . 7_666 ?
C7' N1' C4' C5' 0.0 . . . . ?
N1' C7' N2' C4 176.8(5) . . . . ?
N1' C7' N2' C5' 0.0 . . . . ?
N1' C4' C5' N2' 0.0 . . . . ?
C4' C5' N2' C4 -177.1(4) . . . . ?
C4' C5' N2' C7' 0.0 . . . . ?
N2' C7' N1' Cu1 168.4(3) . . . . ?
N2' C7' N1' C4' 0.0 . . . . ?
C8' C7' N1' Cu1 -12.4(7) . . . . ?
C8' C7' N1' C4' 179.2(6) . . . . ?
C8' C7' N2' C4 -2.4(6) . . . . ?
C8' C7' N2' C5' -179.2(6) . . . . ?
C7 N1 C6 C5 0.0 . . . . ?
N1 C7 N2 C4 175.8(9) . . . . ?
N1 C7 N2 C5 0.0 . . . . ?
N1 C6 C5 N2 0.0 . . . . ?
C6 C5 N2 C4 -176.8(7) . . . . ?
C6 C5 N2 C7 0.0 . . . . ?
N2 C7 N1 Cu1 -169.3(5) . . . . ?
N2 C7 N1 C6 0.0 . . . . ?
C8 C7 N1 Cu1 9.6(11) . . . . ?
C8 C7 N1 C6 178.9(10) . . . . ?
C8 C7 N2 C4 -3.1(11) . . . . ?
C8 C7 N2 C5 -178.9(10) . . . . ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
