# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_bhu045

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C44 H66 Cu3 N4 O13), 9(O)'
_chemical_formula_sum            'C88 H132 Cu6 N8 O35'
_chemical_compound_source        Synthesized
_exptl_crystal_recrystallization_method 'Methanol Acetonitrile'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         2243.32

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           tetragonal
_symmetry_space_group_name_H-M   'P 4 21 2'
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_int_tables_number      90
_chemical_absolute_configuration syn

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

_cell_length_a                   21.5599(3)
_cell_length_b                   21.5599(3)
_cell_length_c                   12.8974(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5995.09(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2340
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_T_max  0.7993
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49940
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5283
_reflns_number_gt                4410
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Wingx
_computing_publication_material  Wingx

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0733P)^2^+1.0122P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_number_reflns         5283
_refine_ls_number_parameters     311
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.123
_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 0.20950(3) 0.20950(3) 0.5000 0.0347(2) Uani 1 2 d S . .
Cu2 Cu 0.05812(3) 0.31315(3) 0.68582(5) 0.03399(18) Uani 1 1 d . . .
O1 O 0.14603(17) 0.26176(17) 0.5602(3) 0.0412(9) Uani 1 1 d . . .
O2 O 0.05279(16) 0.30171(18) 0.5313(3) 0.0438(9) Uani 1 1 d . . .
O3 O 0.02465(17) 0.23002(18) 0.7012(3) 0.0489(10) Uani 1 1 d . . .
O4 O 0.1099(2) 0.1866(2) 0.7666(4) 0.0594(11) Uani 1 1 d . . .
O5 O 0.09436(17) 0.39379(17) 0.6649(3) 0.0407(9) Uani 1 1 d . . .
O6 O 0.28232(18) 0.28232(18) 0.5000 0.0586(15) Uani 1 2 d S . .
O7 O -0.03476(18) 0.3460(2) 0.7383(3) 0.0564(11) Uani 1 1 d . . .
N1 N 0.1633(2) 0.2290(2) 0.3653(3) 0.0377(11) Uani 1 1 d . . .
H1 H 0.1631 0.1934 0.3245 0.045 Uiso 1 1 calc R . .
N2 N 0.09803(18) 0.31844(19) 0.8261(3) 0.0334(9) Uani 1 1 d . . .
H1A H 0.1210 0.2822 0.8327 0.040 Uiso 1 1 calc R . .
C1 C 0.0992(2) 0.2719(2) 0.5022(4) 0.0351(11) Uani 1 1 d . . .
C2 C 0.0983(2) 0.2431(3) 0.3960(4) 0.0405(13) Uani 1 1 d . . .
H2A H 0.0800 0.2732 0.3454 0.049 Uiso 1 1 calc R . .
C3 C 0.0578(4) 0.1858(4) 0.4011(6) 0.078(2) Uani 1 1 d D . .
H3A H 0.0284 0.1918 0.4592 0.094 Uiso 1 1 calc R . .
H3B H 0.0849 0.1506 0.4203 0.094 Uiso 1 1 calc R . .
C4 C 0.0194(7) 0.1653(6) 0.3061(13) 0.296(13) Uani 1 1 d DU . .
H4 H 0.0476 0.1482 0.2515 0.355 Uiso 1 1 calc R . .
C5 C -0.0218(6) 0.1126(7) 0.3504(17) 0.245(10) Uani 1 1 d U . .
H5A H -0.0572 0.1056 0.3040 0.368 Uiso 1 1 calc R . .
H5B H -0.0370 0.1245 0.4192 0.368 Uiso 1 1 calc R . .
H5C H 0.0026 0.0744 0.3560 0.368 Uiso 1 1 calc R . .
C6 C -0.0188(6) 0.2207(7) 0.2608(12) 0.188(7) Uani 1 1 d DU . .
H6A H -0.0547 0.2047 0.2227 0.283 Uiso 1 1 calc R . .
H6B H 0.0074 0.2449 0.2138 0.283 Uiso 1 1 calc R . .
H6C H -0.0331 0.2473 0.3177 0.283 Uiso 1 1 calc R . .
C7 C 0.1911(3) 0.2804(3) 0.3035(4) 0.0456(13) Uani 1 1 d . . .
H7A H 0.2351 0.2705 0.2889 0.055 Uiso 1 1 calc R . .
H7B H 0.1901 0.3190 0.3451 0.055 Uiso 1 1 calc R . .
C8 C 0.1579(2) 0.2914(3) 0.2025(4) 0.0435(13) Uani 1 1 d . . .
C9 C 0.1538(3) 0.2454(3) 0.1263(4) 0.0561(17) Uani 1 1 d . . .
H9 H 0.1746 0.2070 0.1369 0.067 Uiso 1 1 calc R . .
C10 C 0.1212(3) 0.2540(3) 0.0381(4) 0.0543(16) Uani 1 1 d . . .
H10 H 0.1188 0.2214 -0.0113 0.065 Uiso 1 1 calc R . .
C11 C 0.0909(2) 0.3099(3) 0.0184(4) 0.0424(13) Uani 1 1 d . . .
C12 C 0.0958(3) 0.3563(3) 0.0909(5) 0.0573(17) Uani 1 1 d . . .
H12 H 0.0765 0.3952 0.0779 0.069 Uiso 1 1 calc R . .
C13 C 0.1286(3) 0.3478(3) 0.1830(5) 0.0526(15) Uani 1 1 d . . .
H13 H 0.1309 0.3804 0.2324 0.063 Uiso 1 1 calc R . .
C14 C 0.0552(3) 0.1857(3) 0.7361(5) 0.0545(15) Uani 1 1 d . . .
C15 C 0.0191(5) 0.1231(4) 0.7335(11) 0.139(5) Uani 1 1 d . . .
H15A H -0.0228 0.1302 0.7066 0.209 Uiso 1 1 calc R . .
H15B H 0.0165 0.1061 0.8038 0.209 Uiso 1 1 calc R . .
H15C H 0.0409 0.0937 0.6885 0.209 Uiso 1 1 calc R . .
C16 C 0.1294(2) 0.4142(3) 0.7360(4) 0.0380(13) Uani 1 1 d . . .
C17 C 0.1442(2) 0.3692(2) 0.8263(4) 0.0380(12) Uani 1 1 d . . .
H17 H 0.1414 0.3922 0.8935 0.046 Uiso 1 1 calc R . .
C18 C 0.2101(2) 0.3430(3) 0.8144(5) 0.0498(13) Uani 1 1 d . . .
H18A H 0.2130 0.3045 0.8559 0.060 Uiso 1 1 calc R . .
H18B H 0.2161 0.3314 0.7408 0.060 Uiso 1 1 calc R . .
C19 C 0.2622(3) 0.3844(3) 0.8453(6) 0.065(2) Uani 1 1 d . . .
H19 H 0.2573 0.4244 0.8071 0.078 Uiso 1 1 calc R . .
C20 C 0.2624(4) 0.3986(4) 0.9599(7) 0.100(3) Uani 1 1 d . . .
H20A H 0.2970 0.4265 0.9759 0.150 Uiso 1 1 calc R . .
H20B H 0.2671 0.3600 0.9992 0.150 Uiso 1 1 calc R . .
H20C H 0.2232 0.4186 0.9791 0.150 Uiso 1 1 calc R . .
C21 C 0.3231(3) 0.3558(4) 0.8129(9) 0.101(3) Uani 1 1 d . . .
H21A H 0.3573 0.3833 0.8331 0.151 Uiso 1 1 calc R . .
H21B H 0.3235 0.3501 0.7375 0.151 Uiso 1 1 calc R . .
H21C H 0.3281 0.3155 0.8470 0.151 Uiso 1 1 calc R . .
C22 C 0.0565(3) 0.3194(3) -0.0832(4) 0.0448(13) Uani 1 1 d . . .
H22A H 0.0249 0.2864 -0.0910 0.054 Uiso 1 1 calc R . .
H22B H 0.0345 0.3597 -0.0809 0.054 Uiso 1 1 calc R . .
O15 O 0.2555(4) 0.4043(3) 0.5600(6) 0.118(2) Uani 1 1 d . . .
O17 O 0.0000 0.5000 0.798(4) 0.39(3) Uani 1 4 d S . .
O16 O 0.1401(4) 0.4304(4) 0.4637(6) 0.141(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0414(3) 0.0414(3) 0.0211(4) 0.0027(3) -0.0027(3) 0.0094(4)
Cu2 0.0351(3) 0.0399(4) 0.0270(3) 0.0022(3) -0.0013(3) -0.0016(3)
O1 0.042(2) 0.056(2) 0.0257(19) -0.0032(16) -0.0071(16) 0.0088(18)
O2 0.037(2) 0.060(3) 0.0340(19) -0.0010(16) -0.0024(15) 0.0142(19)
O3 0.039(2) 0.043(2) 0.065(3) 0.001(2) -0.004(2) -0.0038(17)
O4 0.056(3) 0.047(2) 0.075(3) 0.003(2) -0.002(2) 0.004(2)
O5 0.047(2) 0.045(2) 0.030(2) 0.0122(16) -0.0068(17) -0.0060(17)
O6 0.053(2) 0.053(2) 0.070(4) 0.004(2) -0.004(2) -0.008(3)
O7 0.034(2) 0.068(3) 0.068(3) 0.009(2) 0.0117(19) 0.011(2)
N1 0.051(3) 0.038(2) 0.025(2) -0.0033(17) -0.0035(19) 0.013(2)
N2 0.035(2) 0.035(2) 0.029(2) 0.0070(19) -0.0031(18) 0.0008(18)
C1 0.039(3) 0.044(3) 0.023(2) 0.003(2) -0.005(2) 0.000(2)
C2 0.045(3) 0.049(3) 0.027(3) 0.001(2) -0.007(2) -0.003(3)
C3 0.095(6) 0.077(5) 0.063(5) -0.008(4) -0.016(4) -0.036(5)
C4 0.176(14) 0.174(13) 0.54(3) 0.159(18) -0.194(18) -0.117(11)
C5 0.123(11) 0.144(11) 0.47(3) 0.023(13) -0.078(14) -0.085(9)
C6 0.123(9) 0.187(11) 0.255(17) 0.009(11) -0.129(10) -0.034(9)
C7 0.045(3) 0.064(4) 0.028(3) 0.010(3) 0.001(2) 0.003(3)
C8 0.049(3) 0.057(3) 0.024(3) 0.009(2) 0.001(2) 0.012(3)
C9 0.077(4) 0.058(4) 0.032(3) 0.008(3) 0.002(3) 0.027(4)
C10 0.081(5) 0.050(4) 0.032(3) 0.005(3) 0.001(3) 0.007(3)
C11 0.044(3) 0.056(3) 0.027(3) 0.010(2) 0.001(2) 0.003(3)
C12 0.078(4) 0.055(4) 0.038(3) 0.005(3) -0.004(3) 0.029(3)
C13 0.069(4) 0.053(4) 0.036(3) -0.002(3) -0.002(3) 0.011(3)
C14 0.049(4) 0.041(3) 0.074(4) -0.001(3) 0.007(3) -0.004(3)
C15 0.098(7) 0.038(4) 0.282(17) 0.013(6) 0.014(8) -0.019(5)
C16 0.033(3) 0.037(3) 0.043(3) 0.007(2) 0.007(2) 0.009(2)
C17 0.037(3) 0.041(3) 0.036(3) -0.002(2) -0.002(2) -0.002(2)
C18 0.044(3) 0.044(3) 0.061(4) 0.007(3) -0.008(3) 0.003(3)
C19 0.048(4) 0.060(4) 0.088(6) 0.024(4) -0.024(3) -0.004(3)
C20 0.085(6) 0.105(7) 0.109(8) -0.005(5) -0.054(5) 0.003(5)
C21 0.045(4) 0.113(7) 0.144(8) 0.039(6) -0.013(5) -0.009(4)
C22 0.043(3) 0.056(3) 0.035(3) 0.007(3) -0.004(2) 0.002(3)
O15 0.148(6) 0.075(4) 0.132(6) -0.017(4) 0.020(5) 0.030(4)
O17 0.072(6) 0.072(6) 1.03(9) 0.000 0.000 0.000
O16 0.177(7) 0.157(7) 0.090(5) 0.004(4) 0.014(5) -0.043(6)

_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 1.935(4) . ?
Cu1 O1 1.935(4) 6_556 ?
Cu1 N1 2.046(4) . ?
Cu1 N1 2.046(4) 6_556 ?
Cu1 O6 2.220(6) . ?
Cu2 O5 1.925(4) . ?
Cu2 O3 1.942(4) . ?
Cu2 N2 2.006(4) . ?
Cu2 O2 2.011(4) . ?
Cu2 O7 2.229(4) . ?
O1 C1 1.276(6) . ?
O2 C1 1.246(6) . ?
O3 C14 1.245(7) . ?
O4 C14 1.243(7) . ?
O5 C16 1.266(7) . ?
O7 C16 1.223(6) 7_455 ?
N1 C2 1.487(7) . ?
N1 C7 1.491(7) . ?
N1 H1 0.9300 . ?
N2 C22 1.474(7) 1_556 ?
N2 C17 1.480(6) . ?
N2 H1A 0.9300 . ?
C1 C2 1.505(7) . ?
C2 C3 1.514(8) . ?
C2 H2A 1.0000 . ?
C3 C4 1.543(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.552(17) . ?
C4 C6 1.565(9) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.506(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.392(8) . ?
C8 C9 1.400(9) . ?
C9 C10 1.350(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(8) . ?
C11 C22 1.521(7) . ?
C12 C13 1.394(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.558(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O7 1.223(6) 8 ?
C16 C17 1.549(7) . ?
C17 C18 1.536(7) . ?
C17 H17 1.0000 . ?
C18 C19 1.487(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.510(12) . ?
C19 C21 1.511(11) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N2 1.474(7) 1_554 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

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 O1 169.9(2) . 6_556 ?
O1 Cu1 N1 82.93(16) . . ?
O1 Cu1 N1 95.05(16) 6_556 . ?
O1 Cu1 N1 95.05(16) . 6_556 ?
O1 Cu1 N1 82.93(16) 6_556 6_556 ?
N1 Cu1 N1 157.1(3) . 6_556 ?
O1 Cu1 O6 95.06(12) . . ?
O1 Cu1 O6 95.06(12) 6_556 . ?
N1 Cu1 O6 101.47(13) . . ?
N1 Cu1 O6 101.47(13) 6_556 . ?
O5 Cu2 O3 176.87(16) . . ?
O5 Cu2 N2 84.31(15) . . ?
O3 Cu2 N2 96.86(17) . . ?
O5 Cu2 O2 89.72(15) . . ?
O3 Cu2 O2 88.12(17) . . ?
N2 Cu2 O2 157.63(16) . . ?
O5 Cu2 O7 96.88(16) . . ?
O3 Cu2 O7 85.91(16) . . ?
N2 Cu2 O7 95.36(17) . . ?
O2 Cu2 O7 106.76(16) . . ?
C1 O1 Cu1 115.1(3) . . ?
C1 O2 Cu2 108.4(3) . . ?
C14 O3 Cu2 123.3(4) . . ?
C16 O5 Cu2 117.0(3) . . ?
C16 O7 Cu2 160.0(4) 7_455 . ?
C2 N1 C7 111.7(4) . . ?
C2 N1 Cu1 106.0(3) . . ?
C7 N1 Cu1 114.2(3) . . ?
C2 N1 H1 108.3 . . ?
C7 N1 H1 108.3 . . ?
Cu1 N1 H1 108.3 . . ?
C22 N2 C17 113.4(4) 1_556 . ?
C22 N2 Cu2 117.1(3) 1_556 . ?
C17 N2 Cu2 109.4(3) . . ?
C22 N2 H1A 105.3 1_556 . ?
C17 N2 H1A 105.3 . . ?
Cu2 N2 H1A 105.3 . . ?
O2 C1 O1 123.2(5) . . ?
O2 C1 C2 118.5(4) . . ?
O1 C1 C2 118.2(5) . . ?
N1 C2 C1 108.3(4) . . ?
N1 C2 C3 112.9(5) . . ?
C1 C2 C3 107.7(5) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 H3A 107.2 . . ?
C4 C3 H3A 107.2 . . ?
C2 C3 H3B 107.2 . . ?
C4 C3 H3B 107.2 . . ?
H3A C3 H3B 106.8 . . ?
C3 C4 C5 103.0(12) . . ?
C3 C4 C6 111.1(10) . . ?
C5 C4 C6 113.2(12) . . ?
C3 C4 H4 109.8 . . ?
C5 C4 H4 109.8 . . ?
C6 C4 H4 109.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 112.8(4) . . ?
N1 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C13 C8 C9 117.6(5) . . ?
C13 C8 C7 120.7(5) . . ?
C9 C8 C7 121.7(5) . . ?
C10 C9 C8 121.8(6) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 121.1(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.1(5) . . ?
C12 C11 C22 121.7(5) . . ?
C10 C11 C22 120.2(5) . . ?
C11 C12 C13 121.5(6) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 119.9(6) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
O4 C14 O3 127.2(6) . . ?
O4 C14 C15 119.6(6) . . ?
O3 C14 C15 113.1(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O5 126.0(5) 8 . ?
O7 C16 C17 117.1(5) 8 . ?
O5 C16 C17 116.8(5) . . ?
N2 C17 C18 110.5(4) . . ?
N2 C17 C16 108.8(4) . . ?
C18 C17 C16 110.2(5) . . ?
N2 C17 H17 109.1 . . ?
C18 C17 H17 109.1 . . ?
C16 C17 H17 109.1 . . ?
C19 C18 C17 116.7(5) . . ?
C19 C18 H18A 108.1 . . ?
C17 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
C17 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C18 C19 C20 112.8(7) . . ?
C18 C19 C21 109.7(7) . . ?
C20 C19 C21 110.5(7) . . ?
C18 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C11 112.7(4) 1_554 . ?
N2 C22 H22A 109.1 1_554 . ?
C11 C22 H22A 109.1 . . ?
N2 C22 H22B 109.1 1_554 . ?
C11 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.070

_database_code_depnum_ccdc_archive 'CCDC 962462'