# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kubicmoa
_database_code_depnum_ccdc_archive 'CCDC 995460'
_audit_update_record             
;
2014-04-04 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Cu2 N4 O7'
_chemical_formula_sum            'C24 H22 Cu2 N4 O7'
_chemical_formula_weight         605.54

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                   8.5706(17)
_cell_length_b                   9.7965(19)
_cell_length_c                   15.534(4)
_cell_angle_alpha                85.46(2)
_cell_angle_beta                 78.36(2)
_cell_angle_gamma                74.18(2)
_cell_volume                     1228.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17704
_cell_measurement_theta_min      2
_cell_measurement_theta_max      37

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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  'Kuma Km4 with CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23437
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         36.89
_reflns_number_total             10658
_reflns_number_gt                8882
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0690P)²] 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         10658
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_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 0.832515(17) 0.485916(14) 0.474646(9) 0.01269(4) Uani 1 1 d . . .
Cu2 Cu 0.089753(19) 0.923089(18) 0.933159(10) 0.01885(5) Uani 1 1 d . . .
O1 O 0.69600(11) 0.52864(10) 0.59344(6) 0.01643(16) Uani 1 1 d . . .
O2 O 1.02054(11) 0.35647(9) 0.51276(6) 0.01603(15) Uani 1 1 d . . .
O3 O 0.95113(12) 0.18490(10) 0.45722(7) 0.02104(18) Uani 1 1 d . . .
O4 O -0.24945(13) 0.96987(13) 1.05683(7) 0.0290(2) Uani 1 1 d . . .
O5 O -0.09663(14) 0.83639(14) 0.94493(8) 0.0352(3) Uani 1 1 d . . .
O6 O 0.18031(16) 0.78580(13) 1.02153(7) 0.0327(3) Uani 1 1 d . . .
O7 O 0.02649(16) 0.91630(14) 1.13471(7) 0.0340(3) Uani 1 1 d . . .
N1 N 0.89931(12) 0.48152(10) 0.34282(6) 0.01412(16) Uani 1 1 d . . .
N2 N 0.63602(12) 0.61384(11) 0.44313(6) 0.01350(16) Uani 1 1 d . . .
N3 N 0.51775(12) 0.67981(11) 0.51072(6) 0.01458(17) Uani 1 1 d . . .
N4 N 0.24658(13) 0.81028(12) 0.81954(7) 0.01852(19) Uani 1 1 d . . .
C11 C 1.03357(15) 0.39608(13) 0.29595(8) 0.0172(2) Uani 1 1 d . . .
H11 H 1.1171 0.3400 0.3255 0.021 Uiso 1 1 calc R . .
C21 C 1.05453(17) 0.38696(14) 0.20541(9) 0.0204(2) Uani 1 1 d . . .
H21 H 1.1513 0.3263 0.1732 0.024 Uiso 1 1 calc R . .
C31 C 0.93171(17) 0.46796(15) 0.16312(8) 0.0215(2) Uani 1 1 d . . .
H31 H 0.9416 0.4613 0.1015 0.026 Uiso 1 1 calc R . .
C41 C 0.79361(16) 0.55931(14) 0.21134(8) 0.0194(2) Uani 1 1 d . . .
H41 H 0.7094 0.6172 0.1830 0.023 Uiso 1 1 calc R . .
C51 C 0.78088(14) 0.56457(12) 0.30184(7) 0.01394(18) Uani 1 1 d . . .
C61 C 0.63627(14) 0.65355(12) 0.36119(7) 0.01374(18) Uani 1 1 d . . .
C71 C 0.56440(14) 0.62513(12) 0.58567(7) 0.01377(18) Uani 1 1 d . . .
C12 C 0.45237(14) 0.68813(12) 0.66703(7) 0.01390(18) Uani 1 1 d . . .
C22 C 0.30435(15) 0.78930(14) 0.66311(8) 0.0174(2) Uani 1 1 d . . .
H22 H 0.2711 0.8179 0.6083 0.021 Uiso 1 1 calc R . .
C32 C 0.20631(15) 0.84762(14) 0.74028(8) 0.0194(2) Uani 1 1 d . . .
H32 H 0.1058 0.9174 0.7371 0.023 Uiso 1 1 calc R . .
C42 C 0.49473(15) 0.64752(14) 0.74904(8) 0.0178(2) Uani 1 1 d . . .
H42 H 0.5944 0.5778 0.7541 0.021 Uiso 1 1 calc R . .
C52 C 0.38820(16) 0.71108(15) 0.82308(8) 0.0198(2) Uani 1 1 d . . .
H52 H 0.4170 0.6829 0.8790 0.024 Uiso 1 1 calc R . .
C13 C 0.51507(14) 0.77350(12) 0.32863(7) 0.01421(18) Uani 1 1 d . . .
C23 C 0.34722(15) 0.80374(13) 0.36613(8) 0.0171(2) Uani 1 1 d . . .
H23 H 0.3093 0.7445 0.4125 0.021 Uiso 1 1 calc R . .
C33 C 0.23555(16) 0.91957(14) 0.33616(9) 0.0207(2) Uani 1 1 d . . .
H33 H 0.1218 0.9397 0.3623 0.025 Uiso 1 1 calc R . .
C43 C 0.28957(18) 1.00622(14) 0.26797(9) 0.0231(2) Uani 1 1 d . . .
H43 H 0.2126 1.0845 0.2468 0.028 Uiso 1 1 calc R . .
C53 C 0.45662(17) 0.97823(14) 0.23065(9) 0.0215(2) Uani 1 1 d . . .
H53 H 0.4936 1.0380 0.1844 0.026 Uiso 1 1 calc R . .
C63 C 0.56942(16) 0.86319(14) 0.26091(8) 0.0182(2) Uani 1 1 d . . .
H63 H 0.6835 0.8451 0.2358 0.022 Uiso 1 1 calc R . .
C1 C 1.04198(14) 0.22378(12) 0.49611(8) 0.01448(18) Uani 1 1 d . . .
C2 C 1.18595(17) 0.12015(14) 0.52762(10) 0.0236(3) Uani 1 1 d . . .
H2A H 1.1811 0.0230 0.5205 0.035 Uiso 1 1 calc R . .
H2B H 1.1808 0.1355 0.5898 0.035 Uiso 1 1 calc R . .
H2C H 1.2895 0.1346 0.4930 0.035 Uiso 1 1 calc R . .
C3 C 0.13475(17) 0.80975(15) 1.10200(9) 0.0224(2) Uani 1 1 d . . .
C4 C 0.2183(2) 0.70174(17) 1.16439(11) 0.0303(3) Uani 1 1 d . . .
H4A H 0.2787 0.6144 1.1330 0.045 Uiso 1 1 calc R . .
H4B H 0.1349 0.6809 1.2130 0.045 Uiso 1 1 calc R . .
H4C H 0.2955 0.7397 1.1877 0.045 Uiso 1 1 calc R . .
C5 C -0.22547(16) 0.87538(15) 1.00207(8) 0.0213(2) Uani 1 1 d . . .
C6 C -0.36238(19) 0.80390(18) 1.00447(10) 0.0283(3) Uani 1 1 d . . .
H6A H -0.3142 0.7033 0.9912 0.042 Uiso 1 1 calc R . .
H6B H -0.4292 0.8496 0.9607 0.042 Uiso 1 1 calc R . .
H6C H -0.4323 0.8125 1.0631 0.042 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 O2 1.9255(10) . ?
Cu1 N2 1.9316(11) . ?
Cu1 O1 1.9833(10) . ?
Cu1 N1 2.0126(11) . ?
Cu1 O2 2.2839(10) 2_766 ?
Cu2 O6 1.9658(13) . ?
Cu2 O7 1.9714(13) 2_577 ?
Cu2 O4 1.9727(12) 2_577 ?
Cu2 O5 1.9758(12) . ?
Cu2 N4 2.1645(12) . ?
Cu2 Cu2 2.6253(8) 2_577 ?
O1 C71 1.2789(15) . ?
O2 C1 1.3016(14) . ?
O2 Cu1 2.2839(10) 2_766 ?
O3 C1 1.2265(15) . ?
O4 C5 1.2542(17) . ?
O4 Cu2 1.9727(12) 2_577 ?
O5 C5 1.2575(17) . ?
O6 C3 1.2528(18) . ?
O7 C3 1.2547(19) . ?
O7 Cu2 1.9714(13) 2_577 ?
N1 C11 1.3372(16) . ?
N1 C51 1.3512(16) . ?
N2 C61 1.3010(15) . ?
N2 N3 1.3668(14) . ?
N3 C71 1.3322(16) . ?
N4 C52 1.3402(17) . ?
N4 C32 1.3416(17) . ?
C11 C21 1.3884(18) . ?
C11 H11 0.9500 . ?
C21 C31 1.382(2) . ?
C21 H21 0.9500 . ?
C31 C41 1.3906(18) . ?
C31 H31 0.9500 . ?
C41 C51 1.3918(17) . ?
C41 H41 0.9500 . ?
C51 C61 1.4910(16) . ?
C61 C13 1.4724(17) . ?
C71 C12 1.4869(16) . ?
C12 C22 1.3898(17) . ?
C12 C42 1.3930(17) . ?
C22 C32 1.3820(17) . ?
C22 H22 0.9500 . ?
C32 H32 0.9500 . ?
C42 C52 1.3870(17) . ?
C42 H42 0.9500 . ?
C52 H52 0.9500 . ?
C13 C23 1.3976(17) . ?
C13 C63 1.4052(17) . ?
C23 C33 1.3873(17) . ?
C23 H23 0.9500 . ?
C33 C43 1.3896(19) . ?
C33 H33 0.9500 . ?
C43 C53 1.392(2) . ?
C43 H43 0.9500 . ?
C53 C63 1.3896(19) . ?
C53 H53 0.9500 . ?
C63 H63 0.9500 . ?
C1 C2 1.5082(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.509(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.515(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 N2 176.57(4) . . ?
O2 Cu1 O1 96.63(4) . . ?
N2 Cu1 O1 80.15(4) . . ?
O2 Cu1 N1 102.61(5) . . ?
N2 Cu1 N1 80.56(5) . . ?
O1 Cu1 N1 160.61(4) . . ?
O2 Cu1 O2 80.88(4) . 2_766 ?
N2 Cu1 O2 100.34(4) . 2_766 ?
O1 Cu1 O2 92.03(4) . 2_766 ?
N1 Cu1 O2 93.35(4) . 2_766 ?
O6 Cu2 O7 168.41(5) . 2_577 ?
O6 Cu2 O4 88.72(6) . 2_577 ?
O7 Cu2 O4 89.50(6) 2_577 2_577 ?
O6 Cu2 O5 89.50(6) . . ?
O7 Cu2 O5 89.94(6) 2_577 . ?
O4 Cu2 O5 168.33(4) 2_577 . ?
O6 Cu2 N4 96.16(5) . . ?
O7 Cu2 N4 95.37(5) 2_577 . ?
O4 Cu2 N4 93.05(5) 2_577 . ?
O5 Cu2 N4 98.61(5) . . ?
O6 Cu2 Cu2 86.06(4) . 2_577 ?
O7 Cu2 Cu2 82.36(4) 2_577 2_577 ?
O4 Cu2 Cu2 82.94(3) 2_577 2_577 ?
O5 Cu2 Cu2 85.43(4) . 2_577 ?
N4 Cu2 Cu2 175.39(3) . 2_577 ?
C71 O1 Cu1 108.51(8) . . ?
C1 O2 Cu1 115.02(8) . . ?
C1 O2 Cu1 140.85(8) . 2_766 ?
Cu1 O2 Cu1 99.12(4) . 2_766 ?
C5 O4 Cu2 124.99(9) . 2_577 ?
C5 O5 Cu2 121.83(10) . . ?
C3 O6 Cu2 121.05(10) . . ?
C3 O7 Cu2 125.06(10) . 2_577 ?
C11 N1 C51 119.95(10) . . ?
C11 N1 Cu1 127.01(9) . . ?
C51 N1 Cu1 112.54(8) . . ?
C61 N2 N3 122.92(10) . . ?
C61 N2 Cu1 119.05(8) . . ?
N3 N2 Cu1 116.61(8) . . ?
C71 N3 N2 107.62(10) . . ?
C52 N4 C32 117.81(11) . . ?
C52 N4 Cu2 123.48(9) . . ?
C32 N4 Cu2 118.56(9) . . ?
N1 C11 C21 121.93(12) . . ?
N1 C11 H11 119.0 . . ?
C21 C11 H11 119.0 . . ?
C31 C21 C11 118.63(12) . . ?
C31 C21 H21 120.7 . . ?
C11 C21 H21 120.7 . . ?
C21 C31 C41 119.60(12) . . ?
C21 C31 H31 120.2 . . ?
C41 C31 H31 120.2 . . ?
C31 C41 C51 118.90(12) . . ?
C31 C41 H41 120.5 . . ?
C51 C41 H41 120.5 . . ?
N1 C51 C41 120.93(11) . . ?
N1 C51 C61 114.96(10) . . ?
C41 C51 C61 124.04(11) . . ?
N2 C61 C13 125.84(10) . . ?
N2 C61 C51 111.43(10) . . ?
C13 C61 C51 122.69(10) . . ?
O1 C71 N3 126.46(11) . . ?
O1 C71 C12 118.29(10) . . ?
N3 C71 C12 115.23(10) . . ?
C22 C12 C42 118.56(11) . . ?
C22 C12 C71 121.00(11) . . ?
C42 C12 C71 120.44(10) . . ?
C32 C22 C12 118.94(11) . . ?
C32 C22 H22 120.5 . . ?
C12 C22 H22 120.5 . . ?
N4 C32 C22 123.01(12) . . ?
N4 C32 H32 118.5 . . ?
C22 C32 H32 118.5 . . ?
C52 C42 C12 118.53(11) . . ?
C52 C42 H42 120.7 . . ?
C12 C42 H42 120.7 . . ?
N4 C52 C42 123.15(12) . . ?
N4 C52 H52 118.4 . . ?
C42 C52 H52 118.4 . . ?
C23 C13 C63 119.05(11) . . ?
C23 C13 C61 121.33(10) . . ?
C63 C13 C61 119.57(11) . . ?
C33 C23 C13 120.49(11) . . ?
C33 C23 H23 119.8 . . ?
C13 C23 H23 119.8 . . ?
C23 C33 C43 120.20(12) . . ?
C23 C33 H33 119.9 . . ?
C43 C33 H33 119.9 . . ?
C33 C43 C53 119.92(12) . . ?
C33 C43 H43 120.0 . . ?
C53 C43 H43 120.0 . . ?
C63 C53 C43 120.19(12) . . ?
C63 C53 H53 119.9 . . ?
C43 C53 H53 119.9 . . ?
C53 C63 C13 120.14(12) . . ?
C53 C63 H63 119.9 . . ?
C13 C63 H63 119.9 . . ?
O3 C1 O2 122.31(11) . . ?
O3 C1 C2 121.84(11) . . ?
O2 C1 C2 115.85(10) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O6 C3 O7 125.40(14) . . ?
O6 C3 C4 117.05(13) . . ?
O7 C3 C4 117.55(13) . . ?
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 . . ?
O4 C5 O5 124.79(14) . . ?
O4 C5 C6 117.58(12) . . ?
O5 C5 C6 117.63(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
C61 N2 N3 C71 -172.49(11) . . . . ?
C51 N1 C11 C21 -1.50(18) . . . . ?
Cu1 N1 C11 C21 169.81(10) . . . . ?
N1 C11 C21 C31 -0.6(2) . . . . ?
C11 C21 C31 C41 2.0(2) . . . . ?
C21 C31 C41 C51 -1.4(2) . . . . ?
C11 N1 C51 C41 2.16(18) . . . . ?
Cu1 N1 C51 C41 -170.34(10) . . . . ?
C11 N1 C51 C61 179.18(10) . . . . ?
Cu1 N1 C51 C61 6.69(12) . . . . ?
C31 C41 C51 N1 -0.71(19) . . . . ?
C31 C41 C51 C61 -177.46(12) . . . . ?
N3 N2 C61 C13 1.06(19) . . . . ?
Cu1 N2 C61 C13 -164.83(9) . . . . ?
N3 N2 C61 C51 179.01(10) . . . . ?
Cu1 N2 C61 C51 13.12(13) . . . . ?
N1 C51 C61 N2 -12.70(15) . . . . ?
C41 C51 C61 N2 164.22(12) . . . . ?
N1 C51 C61 C13 165.32(11) . . . . ?
C41 C51 C61 C13 -17.76(18) . . . . ?
Cu1 O1 C71 N3 5.57(15) . . . . ?
Cu1 O1 C71 C12 -172.28(8) . . . . ?
N2 N3 C71 O1 0.14(16) . . . . ?
N2 N3 C71 C12 178.04(9) . . . . ?
O1 C71 C12 C22 -177.42(11) . . . . ?
N3 C71 C12 C22 4.50(16) . . . . ?
O1 C71 C12 C42 3.15(17) . . . . ?
N3 C71 C12 C42 -174.93(11) . . . . ?
C42 C12 C22 C32 1.15(19) . . . . ?
C71 C12 C22 C32 -178.29(12) . . . . ?
C52 N4 C32 C22 -0.4(2) . . . . ?
Cu2 N4 C32 C22 175.25(10) . . . . ?
C12 C22 C32 N4 -0.6(2) . . . . ?
C22 C12 C42 C52 -0.74(18) . . . . ?
C71 C12 C42 C52 178.71(11) . . . . ?
C32 N4 C52 C42 0.9(2) . . . . ?
Cu2 N4 C52 C42 -174.57(10) . . . . ?
C12 C42 C52 N4 -0.3(2) . . . . ?
N2 C61 C13 C23 -39.07(18) . . . . ?
C51 C61 C13 C23 143.20(12) . . . . ?
N2 C61 C13 C63 138.31(13) . . . . ?
C51 C61 C13 C63 -39.43(16) . . . . ?
C63 C13 C23 C33 0.82(18) . . . . ?
C61 C13 C23 C33 178.21(11) . . . . ?
C13 C23 C33 C43 0.5(2) . . . . ?
C23 C33 C43 C53 -1.1(2) . . . . ?
C33 C43 C53 C63 0.5(2) . . . . ?
C43 C53 C63 C13 0.8(2) . . . . ?
C23 C13 C63 C53 -1.44(19) . . . . ?
C61 C13 C63 C53 -178.87(11) . . . . ?

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
C22 H22 O3 0.95 2.34 3.1027(17) 136.9 2_666
C32 H32 O7 0.95 2.55 3.1197(19) 118.7 2_577
C2 H2A O3 0.98 2.56 3.4724(17) 155.4 2_756

_diffrn_measured_fraction_theta_max 0.859
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.114
