# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Ghosh Ashutosh'
_publ_contact_author_email       'GHOSH 59@YAHOO.COM'

_publ_section_title              
;
Copper(II) Complexes of Mono-Anionic Glutamate:
Variation in the Molecular and Supramolecular Structures

;
loop_
_publ_author_name
'Ghosh Ashutosh'
'Chaitali Biswas'
'Michael Drew'
'Marta Estrader'

# Attachment '1.cif'
data_1
_database_code_depnum_ccdc_archive 'CCDC 702130'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H29 B2 Cu1.50 F8 N5 O6.50'
_chemical_formula_weight         772.46

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   I2

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

_cell_length_a                   12.5604(9)
_cell_length_b                   6.9287(5)
_cell_length_c                   35.989(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.265(9)
_cell_angle_gamma                90.00
_cell_volume                     3129.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8143
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.00

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1566
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            8143
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.3028
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         30.00
_reflns_number_total             5984
_reflns_number_gt                2507
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

_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.

for atoms c12 to c21 inclusive and c37 isor was used on the
anisotropic thermal parameters
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
_refine_ls_weighting_details
w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0000P] 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    mixed
_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   0.04(3)
_refine_ls_number_reflns         5984
_refine_ls_number_parameters     427
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1852
_refine_ls_wR_factor_gt          0.1650
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.944
_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 -0.13670(8) 0.23033(17) 0.20450(3) 0.0266(3) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0076(3) 0.0000 0.0286(5) Uani 1 2 d S . .
N22 N -0.0242(6) 0.3424(11) 0.1722(2) 0.0249(18) Uani 1 1 d . . .
C21 C 0.0715(7) 0.3953(14) 0.1833(3) 0.028(2) Uani 1 1 d U . .
H21 H 0.0937 0.3712 0.2078 0.034 Uiso 1 1 calc R . .
C20 C 0.1447(7) 0.4893(17) 0.1592(3) 0.035(3) Uani 1 1 d U . .
H20 H 0.2110 0.5341 0.1678 0.042 Uiso 1 1 calc R . .
C19 C 0.1091(7) 0.5084(16) 0.1221(3) 0.031(2) Uani 1 1 d U . .
H19 H 0.1544 0.5607 0.1049 0.037 Uiso 1 1 calc R . .
C18 C 0.0076(7) 0.4509(14) 0.1105(3) 0.031(2) Uani 1 1 d U . .
H18 H -0.0175 0.4704 0.0861 0.037 Uiso 1 1 calc R . .
C17 C -0.0560(7) 0.3627(13) 0.1366(3) 0.023(2) Uani 1 1 d U . .
C16 C -0.1690(6) 0.3120(13) 0.1281(2) 0.0164(19) Uani 1 1 d U . .
C15 C -0.2215(7) 0.3262(17) 0.0921(3) 0.036(3) Uani 1 1 d U . .
H15 H -0.1863 0.3768 0.0721 0.043 Uiso 1 1 calc R . .
C14 C -0.3274(7) 0.2620(14) 0.0878(2) 0.027(2) Uani 1 1 d U . .
H14 H -0.3636 0.2670 0.0648 0.032 Uiso 1 1 calc R . .
C13 C -0.3749(7) 0.1929(15) 0.1180(2) 0.032(2) Uani 1 1 d . . .
H13 H -0.4455 0.1536 0.1153 0.038 Uiso 1 1 calc R . .
C12 C -0.3258(8) 0.1772(12) 0.1521(3) 0.031(2) Uani 1 1 d U . .
H12 H -0.3613 0.1273 0.1722 0.037 Uiso 1 1 calc R . .
N11 N -0.2214(5) 0.2379(15) 0.15603(17) 0.0263(17) Uani 1 1 d . . .
N41 N 0.0949(6) 0.0444(11) 0.0451(2) 0.0244(18) Uani 1 1 d . . .
C42 C 0.1903(7) 0.1154(17) 0.0455(3) 0.035(3) Uani 1 1 d . . .
H42 H 0.2165 0.1634 0.0236 0.042 Uiso 1 1 calc R . .
C43 C 0.2545(7) 0.1221(15) 0.0777(3) 0.037(3) Uani 1 1 d . . .
H43 H 0.3250 0.1627 0.0773 0.044 Uiso 1 1 calc R . .
C44 C 0.2084(10) 0.0647(17) 0.1112(3) 0.054(4) Uani 1 1 d . . .
H44 H 0.2459 0.0806 0.1338 0.065 Uiso 1 1 calc R . .
C45 C 0.1121(8) -0.0115(17) 0.1103(3) 0.038(3) Uani 1 1 d . . .
H45 H 0.0849 -0.0691 0.1313 0.045 Uiso 1 1 calc R . .
C46 C 0.0529(7) -0.0030(15) 0.0773(2) 0.026(2) Uani 1 1 d U . .
C47 C -0.0628(7) -0.0770(13) 0.0727(2) 0.022(2) Uani 1 1 d . . .
C48 C -0.1245(7) -0.1364(13) 0.1021(2) 0.027(2) Uani 1 1 d . . .
H48 H -0.0959 -0.1355 0.1264 0.032 Uiso 1 1 calc R . .
C49 C -0.2300(8) -0.1977(15) 0.0948(3) 0.036(3) Uani 1 1 d . . .
H49 H -0.2735 -0.2312 0.1141 0.044 Uiso 1 1 calc R . .
C50 C -0.2667(7) -0.2066(13) 0.0590(3) 0.027(2) Uani 1 1 d . . .
H50 H -0.3340 -0.2559 0.0530 0.033 Uiso 1 1 calc R . .
C51 C -0.2028(8) -0.1417(13) 0.0321(3) 0.033(2) Uani 1 1 d . . .
H51 H -0.2302 -0.1461 0.0077 0.040 Uiso 1 1 calc R . .
N52 N -0.1031(7) -0.0715(12) 0.03758(19) 0.033(2) Uani 1 1 d . . .
O31 O -0.2550(4) 0.1504(9) 0.23222(16) 0.0291(16) Uani 1 1 d . . .
O32 O -0.3059(4) 0.0828(9) 0.29050(15) 0.0199(14) Uani 1 1 d . . .
C32 C -0.2402(6) 0.1117(13) 0.2671(2) 0.0140(17) Uani 1 1 d . . .
C33 C -0.1210(7) 0.1018(15) 0.2791(2) 0.025(2) Uani 1 1 d . . .
H33 H -0.0960 -0.0303 0.2751 0.030 Uiso 1 1 calc R . .
N34 N -0.0598(5) 0.2367(14) 0.25394(17) 0.0234(16) Uani 1 1 d . . .
H34A H 0.0077 0.1958 0.2520 0.028 Uiso 1 1 calc R . .
H34B H -0.0588 0.3574 0.2632 0.028 Uiso 1 1 calc R . .
C35 C -0.0976(6) 0.1546(14) 0.3202(2) 0.023(2) Uani 1 1 d . . .
H35A H -0.1055 0.2930 0.3232 0.027 Uiso 1 1 calc R . .
H35B H -0.1499 0.0922 0.3353 0.027 Uiso 1 1 calc R . .
C36 C 0.0135(6) 0.0956(15) 0.3344(2) 0.024(2) Uani 1 1 d U . .
H36A H 0.0661 0.1613 0.3199 0.029 Uiso 1 1 calc R . .
H36B H 0.0224 -0.0421 0.3308 0.029 Uiso 1 1 calc R . .
C37 C 0.0334(9) 0.1438(17) 0.3754(3) 0.040(3) Uani 1 1 d . . .
O38 O -0.0372(5) 0.2101(13) 0.39465(16) 0.0426(18) Uani 1 1 d . . .
O39 O 0.1289(6) 0.0831(13) 0.3893(2) 0.061(2) Uani 1 1 d . . .
H39 H 0.1383 0.1236 0.4106 0.073 Uiso 1 1 calc R . .
B1 B 0.0000 0.480(2) 0.0000 0.024(4) Uani 1 2 d S . .
F11 F -0.0706(4) 0.3690(8) 0.01827(14) 0.0382(15) Uani 1 1 d . . .
F12 F 0.0553(5) 0.6073(10) 0.02472(15) 0.0522(17) Uani 1 1 d . . .
B2 B 0.3938(11) 0.089(2) 0.2040(4) 0.044(3) Uani 1 1 d U . .
F21 F 0.3464(4) -0.0813(10) 0.21662(18) 0.0559(19) Uani 1 1 d . . .
F22 F 0.3115(4) 0.2282(11) 0.20381(15) 0.0475(15) Uani 1 1 d . . .
F23 F 0.4791(5) 0.1345(9) 0.22701(18) 0.0546(18) Uani 1 1 d . . .
F24 F 0.4245(5) 0.0553(10) 0.16791(16) 0.0594(19) Uani 1 1 d . . .
O1 O -0.0613(8) -0.0950(13) 0.1920(2) 0.067(3) Uani 1 1 d D . .
HO1 H -0.012(7) -0.064(13) 0.208(3) 0.080 Uiso 1 1 d D . .
HO2 H -0.067(9) -0.215(3) 0.188(3) 0.080 Uiso 1 1 d D . .
O2 O 0.1261(6) -0.0083(16) 0.2358(2) 0.079(3) Uani 1 1 d . . .
B3 B 0.5000 0.154(8) 0.0000 0.164(17) Uiso 1 2 d S . .
F31 F 0.5044(11) 0.040(2) 0.0306(4) 0.193(6) Uiso 1 1 d . . .
F32 F 0.5908(7) 0.2616(17) 0.0003(3) 0.124(3) Uiso 1 1 d . . .
O3 O 0.3660(9) 0.6774(19) 0.0409(3) 0.038(4) Uiso 0.50 1 d P . .

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 0.0219(5) 0.0385(7) 0.0195(5) 0.0015(6) 0.0047(4) -0.0011(7)
Cu2 0.0222(9) 0.0426(12) 0.0211(9) 0.000 0.0025(8) 0.000
N22 0.029(4) 0.020(4) 0.027(4) 0.004(4) 0.015(3) 0.002(4)
C21 0.027(5) 0.025(5) 0.032(5) -0.002(4) -0.002(4) 0.000(4)
C20 0.015(4) 0.052(7) 0.039(5) 0.005(6) -0.004(4) -0.009(5)
C19 0.015(4) 0.041(6) 0.039(5) 0.020(5) 0.018(4) 0.011(5)
C18 0.035(5) 0.026(6) 0.034(5) 0.013(4) 0.017(4) 0.003(5)
C17 0.026(4) 0.010(4) 0.032(4) 0.003(4) 0.003(4) 0.012(4)
C16 0.016(2) 0.016(2) 0.017(2) 0.0007(10) 0.0008(10) 0.0014(10)
C15 0.018(5) 0.054(7) 0.035(5) 0.000(5) -0.016(4) -0.016(5)
C14 0.027(5) 0.029(6) 0.024(4) -0.007(4) -0.007(4) -0.018(5)
C13 0.033(5) 0.030(7) 0.032(5) -0.008(5) 0.009(4) -0.010(5)
C12 0.041(5) 0.010(5) 0.045(5) 0.011(4) 0.024(4) 0.014(4)
N11 0.026(4) 0.033(5) 0.020(3) 0.011(4) 0.003(3) 0.017(4)
N41 0.036(4) 0.013(4) 0.023(4) -0.002(3) 0.001(3) -0.001(4)
C42 0.017(5) 0.055(7) 0.033(5) -0.017(5) 0.003(4) 0.002(5)
C43 0.020(5) 0.024(6) 0.067(8) -0.012(6) 0.000(5) -0.007(5)
C44 0.088(9) 0.043(8) 0.029(6) -0.011(5) -0.029(6) 0.008(7)
C45 0.033(5) 0.043(7) 0.035(6) -0.004(6) -0.012(5) -0.017(6)
C46 0.026(2) 0.026(2) 0.026(2) 0.0007(10) 0.0002(10) 0.0013(10)
C47 0.017(5) 0.015(5) 0.034(5) 0.006(4) 0.010(4) 0.000(4)
C48 0.037(6) 0.020(5) 0.024(5) 0.015(4) 0.010(4) 0.016(5)
C49 0.039(6) 0.024(6) 0.049(7) 0.004(5) 0.024(5) 0.011(5)
C50 0.033(5) 0.013(5) 0.037(6) -0.003(4) 0.008(4) 0.000(4)
C51 0.057(7) 0.015(5) 0.029(5) -0.001(4) 0.022(5) 0.004(5)
N52 0.043(5) 0.042(6) 0.016(4) 0.005(4) 0.005(4) -0.017(4)
O31 0.019(3) 0.039(5) 0.029(4) 0.000(3) 0.004(3) 0.004(3)
O32 0.015(3) 0.024(4) 0.020(3) 0.003(3) -0.006(2) 0.001(3)
C32 0.009(4) 0.014(4) 0.020(4) 0.002(4) 0.008(3) -0.006(4)
C33 0.030(5) 0.021(5) 0.024(5) -0.008(4) -0.001(4) -0.009(4)
N34 0.018(3) 0.031(4) 0.021(3) -0.011(4) 0.002(3) -0.006(4)
C35 0.009(4) 0.036(6) 0.022(4) 0.006(4) -0.009(3) -0.001(4)
C36 0.011(4) 0.046(5) 0.013(4) 0.001(4) -0.009(3) 0.013(4)
C37 0.054(7) 0.046(7) 0.022(5) -0.002(5) 0.005(5) 0.011(6)
O38 0.037(3) 0.063(5) 0.027(3) -0.015(4) -0.011(3) 0.012(4)
O39 0.049(4) 0.098(7) 0.035(4) 0.000(5) -0.014(4) 0.002(5)
B1 0.039(9) 0.002(7) 0.029(8) 0.000 0.004(7) 0.000
F11 0.049(3) 0.030(4) 0.038(3) 0.008(3) 0.028(3) -0.015(3)
F12 0.071(4) 0.046(4) 0.041(3) -0.008(3) 0.021(3) -0.026(3)
B2 0.057(8) 0.034(7) 0.041(7) 0.022(6) 0.001(6) 0.017(7)
F21 0.034(3) 0.067(5) 0.067(4) 0.009(4) 0.000(3) 0.010(3)
F22 0.033(3) 0.054(4) 0.055(3) 0.019(4) -0.010(3) 0.007(4)
F23 0.058(4) 0.038(4) 0.067(4) 0.002(3) -0.005(4) -0.007(3)
F24 0.058(4) 0.076(6) 0.045(4) 0.016(4) 0.014(3) 0.009(4)
O1 0.097(8) 0.049(6) 0.054(6) 0.001(5) 0.012(5) 0.011(5)
O2 0.053(5) 0.115(8) 0.070(6) 0.021(6) 0.003(4) 0.021(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 O31 1.905(6) . ?
Cu1 N34 1.991(6) . ?
Cu1 N11 2.008(6) . ?
Cu1 N22 2.019(7) . ?
Cu2 N52 1.986(8) . ?
Cu2 N52 1.986(8) 2 ?
Cu2 N41 1.992(7) . ?
Cu2 N41 1.992(7) 2 ?
N22 C21 1.303(11) . ?
N22 C17 1.337(11) . ?
C21 C20 1.442(13) . ?
C21 H21 0.9300 . ?
C20 C19 1.398(12) . ?
C20 H20 0.9300 . ?
C19 C18 1.385(12) . ?
C19 H19 0.9300 . ?
C18 C17 1.396(12) . ?
C18 H18 0.9300 . ?
C17 C16 1.482(12) . ?
C16 N11 1.326(11) . ?
C16 C15 1.434(12) . ?
C15 C14 1.405(12) . ?
C15 H15 0.9300 . ?
C14 C13 1.349(12) . ?
C14 H14 0.9300 . ?
C13 C12 1.356(12) . ?
C13 H13 0.9300 . ?
C12 N11 1.378(12) . ?
C12 H12 0.9300 . ?
N41 C42 1.295(11) . ?
N41 C46 1.331(11) . ?
C42 C43 1.385(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.416(15) . ?
C43 H43 0.9300 . ?
C44 C45 1.319(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.378(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.544(12) . ?
C47 N52 1.343(10) . ?
C47 C48 1.398(12) . ?
C48 C49 1.408(14) . ?
C48 H48 0.9300 . ?
C49 C50 1.350(13) . ?
C49 H49 0.9300 . ?
C50 C51 1.359(13) . ?
C50 H50 0.9300 . ?
C51 N52 1.351(12) . ?
C51 H51 0.9300 . ?
O31 C32 1.288(9) . ?
O32 C32 1.220(9) . ?
C32 C33 1.543(11) . ?
C33 N34 1.528(12) . ?
C33 C35 1.543(11) . ?
C33 H33 0.9800 . ?
N34 H34A 0.9000 . ?
N34 H34B 0.9000 . ?
C35 C36 1.523(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.525(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O38 1.234(11) . ?
C37 O39 1.348(11) . ?
O39 H39 0.8200 . ?
B1 F11 1.362(10) . ?
B1 F11 1.362(10) 2 ?
B1 F12 1.416(11) 2 ?
B1 F12 1.416(11) . ?
B2 F23 1.365(14) . ?
B2 F24 1.391(14) . ?
B2 F21 1.403(15) . ?
B2 F22 1.414(14) . ?
O1 HO1 0.847(11) . ?
O1 HO2 0.844(10) . ?
B3 F31 1.35(3) . ?
B3 F31 1.35(3) 2_655 ?
B3 F32 1.36(3) . ?
B3 F32 1.36(3) 2_655 ?

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
O31 Cu1 N34 84.2(3) . . ?
O31 Cu1 N11 93.7(3) . . ?
N34 Cu1 N11 175.9(4) . . ?
O31 Cu1 N22 172.4(3) . . ?
N34 Cu1 N22 100.3(3) . . ?
N11 Cu1 N22 81.4(3) . . ?
N52 Cu2 N52 147.9(5) . 2 ?
N52 Cu2 N41 82.3(3) . . ?
N52 Cu2 N41 101.8(3) 2 . ?
N52 Cu2 N41 101.8(3) . 2 ?
N52 Cu2 N41 82.3(3) 2 2 ?
N41 Cu2 N41 165.3(4) . 2 ?
C21 N22 C17 120.0(8) . . ?
C21 N22 Cu1 126.3(6) . . ?
C17 N22 Cu1 113.8(6) . . ?
N22 C21 C20 123.1(8) . . ?
N22 C21 H21 118.4 . . ?
C20 C21 H21 118.5 . . ?
C19 C20 C21 115.4(8) . . ?
C19 C20 H20 122.3 . . ?
C21 C20 H20 122.3 . . ?
C18 C19 C20 121.1(9) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.5 . . ?
C19 C18 C17 117.9(9) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.0 . . ?
N22 C17 C18 122.2(8) . . ?
N22 C17 C16 114.8(8) . . ?
C18 C17 C16 122.3(8) . . ?
N11 C16 C15 119.1(8) . . ?
N11 C16 C17 115.9(7) . . ?
C15 C16 C17 124.9(8) . . ?
C14 C15 C16 118.6(9) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C13 C14 C15 118.0(8) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C14 C13 C12 124.0(8) . . ?
C14 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
C13 C12 N11 117.7(8) . . ?
C13 C12 H12 121.1 . . ?
N11 C12 H12 121.2 . . ?
C16 N11 C12 122.7(7) . . ?
C16 N11 Cu1 113.9(6) . . ?
C12 N11 Cu1 123.4(6) . . ?
C42 N41 C46 118.8(8) . . ?
C42 N41 Cu2 125.6(7) . . ?
C46 N41 Cu2 115.6(6) . . ?
N41 C42 C43 122.0(9) . . ?
N41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C44 117.3(9) . . ?
C42 C43 H43 121.3 . . ?
C44 C43 H43 121.4 . . ?
C45 C44 C43 119.8(9) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 117.9(10) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.1 . . ?
N41 C46 C45 122.8(8) . . ?
N41 C46 C47 113.2(7) . . ?
C45 C46 C47 123.4(9) . . ?
N52 C47 C48 121.5(8) . . ?
N52 C47 C46 114.1(8) . . ?
C48 C47 C46 124.4(8) . . ?
C47 C48 C49 119.5(8) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.3 . . ?
C50 C49 C48 118.5(9) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.7 . . ?
C49 C50 C51 118.4(9) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.9 . . ?
N52 C51 C50 125.8(9) . . ?
N52 C51 H51 117.1 . . ?
C50 C51 H51 117.1 . . ?
C47 N52 C51 116.1(8) . . ?
C47 N52 Cu2 114.7(6) . . ?
C51 N52 Cu2 128.7(6) . . ?
C32 O31 Cu1 119.0(5) . . ?
O32 C32 O31 129.1(7) . . ?
O32 C32 C33 118.3(7) . . ?
O31 C32 C33 112.5(7) . . ?
N34 C33 C35 110.0(7) . . ?
N34 C33 C32 108.2(7) . . ?
C35 C33 C32 113.8(7) . . ?
N34 C33 H33 108.3 . . ?
C35 C33 H33 108.2 . . ?
C32 C33 H33 108.3 . . ?
C33 N34 Cu1 106.1(4) . . ?
C33 N34 H34A 110.5 . . ?
Cu1 N34 H34A 110.5 . . ?
C33 N34 H34B 110.5 . . ?
Cu1 N34 H34B 110.5 . . ?
H34A N34 H34B 108.7 . . ?
C36 C35 C33 113.2(7) . . ?
C36 C35 H35A 108.9 . . ?
C33 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C33 C35 H35B 109.0 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 C37 112.2(8) . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
O38 C37 O39 123.8(9) . . ?
O38 C37 C36 122.1(9) . . ?
O39 C37 C36 113.5(9) . . ?
C37 O39 H39 109.4 . . ?
F11 B1 F11 111.3(12) . 2 ?
F11 B1 F12 110.0(3) . 2 ?
F11 B1 F12 111.2(3) 2 2 ?
F11 B1 F12 111.2(3) . . ?
F11 B1 F12 110.0(3) 2 . ?
F12 B1 F12 102.9(12) 2 . ?
F23 B2 F24 111.4(10) . . ?
F23 B2 F21 109.5(8) . . ?
F24 B2 F21 107.4(11) . . ?
F23 B2 F22 113.7(11) . . ?
F24 B2 F22 109.7(8) . . ?
F21 B2 F22 104.8(10) . . ?
HO1 O1 HO2 114(2) . . ?
F31 B3 F31 109(4) . 2_655 ?
F31 B3 F32 107.7(7) . . ?
F31 B3 F32 109.4(7) 2_655 . ?
F31 B3 F32 109.4(7) . 2_655 ?
F31 B3 F32 107.7(7) 2_655 2_655 ?
F32 B3 F32 114(4) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.133

_publ_section_references         
;

Oxford Diffraction Ltd, Crysalis Program (2005)

Oxford Diffraction Ltd, Abspack Program (2005)

Sheldrick, G.M. (1997) SHELXL program for crystallography refinement.
University of Gottingen, Germany.

Spek, A.L., (2004) PLATON program, Utrecht University, The Netherlands

;

#===END
# Attachment '2.cif'
data_2
_database_code_depnum_ccdc_archive 'CCDC 702131'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H19 Cl Cu N3 O9.5 '
_chemical_formula_weight         492.32

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.3988(13)
_cell_length_b                   14.021(3)
_cell_length_c                   18.5218(10)
_cell_angle_alpha                83.12(2)
_cell_angle_beta                 79.300(12)
_cell_angle_gamma                81.465(16)
_cell_volume                     1858.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13119
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      30.00

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            13119
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.2016
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         30.00
_reflns_number_total             10277
_reflns_number_gt                4809
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

_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     
;
_refine_ls_weighting_details
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] 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_number_reflns         10277
_refine_ls_number_parameters     534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.2211
_refine_ls_wR_factor_gt          0.2033
_refine_ls_goodness_of_fit_ref   0.621
_refine_ls_restrained_S_all      0.621
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.005

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
CuB Cu 0.76730(8) 0.74299(4) 0.54728(3) 0.02350(15) Uani 1 1 d . B .
O1B O 1.0632(5) 0.7397(3) 0.4862(2) 0.0301(8) Uani 1 1 d . . .
CuA Cu 0.35263(8) -0.15764(4) 0.83434(3) 0.02184(15) Uani 1 1 d . A .
N11A N 0.2766(6) -0.0203(3) 0.8034(2) 0.0243(9) Uani 1 1 d . . .
C12A C 0.2538(7) 0.0189(4) 0.7337(3) 0.0261(11) Uani 1 1 d . . .
H12A H 0.2851 -0.0210 0.6954 0.031 Uiso 1 1 calc R . .
C13A C 0.1873(8) 0.1138(4) 0.7181(3) 0.0322(12) Uani 1 1 d . . .
H13A H 0.1699 0.1367 0.6703 0.039 Uiso 1 1 calc R . .
C14A C 0.1459(7) 0.1754(4) 0.7730(3) 0.0301(12) Uani 1 1 d . . .
H14A H 0.1059 0.2409 0.7630 0.036 Uiso 1 1 calc R . .
C15A C 0.1667(9) 0.1351(5) 0.8459(3) 0.0415(15) Uani 1 1 d . . .
H15A H 0.1316 0.1731 0.8853 0.050 Uiso 1 1 calc R . .
C16A C 0.2381(6) 0.0410(3) 0.8572(3) 0.0191(9) Uani 1 1 d . . .
C17A C 0.2618(7) -0.0070(4) 0.9311(3) 0.0226(10) Uani 1 1 d . . .
C18A C 0.2307(7) 0.0374(4) 0.9961(3) 0.0315(12) Uani 1 1 d . . .
H18A H 0.1945 0.1039 0.9954 0.038 Uiso 1 1 calc R . .
C19A C 0.2532(8) -0.0165(4) 1.0614(3) 0.0327(12) Uani 1 1 d . . .
H19A H 0.2299 0.0128 1.1053 0.039 Uiso 1 1 calc R . .
C20A C 0.3100(8) -0.1135(4) 1.0613(3) 0.0294(11) Uani 1 1 d . . .
H20A H 0.3283 -0.1508 1.1050 0.035 Uiso 1 1 calc R . .
C21A C 0.3404(8) -0.1563(4) 0.9956(3) 0.0331(12) Uani 1 1 d . . .
H21A H 0.3807 -0.2224 0.9958 0.040 Uiso 1 1 calc R . .
N22A N 0.3137(5) -0.1057(3) 0.9328(2) 0.0172(8) Uani 1 1 d . . .
C32A C 0.4257(7) -0.2802(4) 0.7270(3) 0.0248(10) Uani 1 1 d . . .
O32A O 0.4366(5) -0.3146(3) 0.6660(2) 0.0303(8) Uani 1 1 d . A .
O31A O 0.4210(5) -0.1927(2) 0.73515(17) 0.0203(7) Uani 1 1 d . A .
C33A C 0.3779(16) -0.3523(8) 0.7969(6) 0.026(2) Uiso 0.50 1 d P A 1
H33A H 0.2436 -0.3496 0.7999 0.031 Uiso 0.50 1 calc PR A 1
C33B C 0.4702(16) -0.3470(7) 0.7968(6) 0.024(2) Uiso 0.50 1 d P A 2
H33B H 0.6040 -0.3499 0.7952 0.029 Uiso 0.50 1 calc PR A 2
N34A N 0.3851(6) -0.3018(3) 0.8603(2) 0.0234(9) Uani 1 1 d . . .
H34A H 0.4949 -0.3203 0.8753 0.028 Uiso 1 1 calc R A 1
H34B H 0.2949 -0.3176 0.8977 0.028 Uiso 1 1 calc R A 1
C35A C 0.4359(9) -0.4524(4) 0.7915(3) 0.0350(13) Uani 1 1 d . . .
H35A H 0.5626 -0.4588 0.7652 0.042 Uiso 1 1 calc R A 1
H35B H 0.3610 -0.4738 0.7603 0.042 Uiso 1 1 calc R A 1
C36A C 0.4314(8) -0.5217(4) 0.8577(3) 0.0318(12) Uani 1 1 d . A .
H36A H 0.3137 -0.5073 0.8901 0.038 Uiso 1 1 calc R . .
H36B H 0.5285 -0.5117 0.8837 0.038 Uiso 1 1 calc R . .
C37A C 0.4559(7) -0.6278(4) 0.8438(3) 0.0236(10) Uani 1 1 d . . .
O39A O 0.4207(5) -0.6900(3) 0.9009(2) 0.0284(8) Uani 1 1 d . A .
H39A H 0.3478 -0.6630 0.9336 0.034 Uiso 1 1 calc R . .
O38A O 0.5084(5) -0.6562(3) 0.78433(19) 0.0256(8) Uani 1 1 d . A .
N11B N 0.7050(5) 0.6481(3) 0.4888(2) 0.0194(8) Uani 1 1 d . . .
C12B C 0.6327(6) 0.6696(4) 0.4255(3) 0.0211(9) Uani 1 1 d . . .
H12B H 0.5910 0.7338 0.4115 0.025 Uiso 1 1 calc R . .
C13B C 0.6187(7) 0.5985(4) 0.3806(3) 0.0266(11) Uani 1 1 d . . .
H13B H 0.5806 0.6149 0.3351 0.032 Uiso 1 1 calc R . .
C14B C 0.6664(7) 0.4976(4) 0.4079(3) 0.0262(11) Uani 1 1 d . . .
H14B H 0.6547 0.4468 0.3819 0.031 Uiso 1 1 calc R . .
C15B C 0.7282(7) 0.4820(4) 0.4728(3) 0.0289(11) Uani 1 1 d . . .
H15B H 0.7599 0.4181 0.4910 0.035 Uiso 1 1 calc R . .
C16B C 0.7471(7) 0.5520(4) 0.5131(3) 0.0284(11) Uani 1 1 d . . .
C17B C 0.8122(6) 0.5383(3) 0.5850(3) 0.0181(9) Uani 1 1 d . . .
C18B C 0.8352(7) 0.4499(4) 0.6261(3) 0.0292(11) Uani 1 1 d . . .
H18B H 0.8100 0.3943 0.6091 0.035 Uiso 1 1 calc R . .
C19B C 0.8950(8) 0.4449(4) 0.6918(3) 0.0296(12) Uani 1 1 d . . .
H19B H 0.9083 0.3855 0.7199 0.036 Uiso 1 1 calc R . .
C20B C 0.9376(8) 0.5282(4) 0.7183(3) 0.0292(11) Uani 1 1 d . . .
H20B H 0.9819 0.5253 0.7624 0.035 Uiso 1 1 calc R . .
C21B C 0.9088(7) 0.6147(4) 0.6740(3) 0.0282(11) Uani 1 1 d . . .
H21B H 0.9377 0.6707 0.6891 0.034 Uiso 1 1 calc R . .
N22B N 0.8418(5) 0.6219(3) 0.6108(2) 0.0152(7) Uani 1 1 d . . .
C33C C 0.6867(14) 0.9385(7) 0.5768(5) 0.0214(19) Uiso 0.50 1 d P B 1
H33C H 0.5530 0.9387 0.5934 0.026 Uiso 0.50 1 calc PR B 1
C33D C 0.7883(13) 0.9400(7) 0.5650(5) 0.0176(17) Uiso 0.50 1 d P B 2
H33D H 0.9223 0.9400 0.5491 0.021 Uiso 0.50 1 calc PR B 2
C32B C 0.7179(7) 0.9326(4) 0.4924(3) 0.0249(10) Uani 1 1 d . . .
C35B C 0.7293(10) 1.0320(4) 0.5972(3) 0.0382(14) Uani 1 1 d . . .
H35C H 0.6326 1.0824 0.5842 0.046 Uiso 1 1 calc R B 1
H35D H 0.8443 1.0465 0.5659 0.046 Uiso 1 1 calc R B 1
C36B C 0.7479(8) 1.0408(4) 0.6757(3) 0.0337(12) Uani 1 1 d . B .
H36C H 0.8719 1.0131 0.6831 0.040 Uiso 1 1 calc R . .
H36D H 0.6609 1.0033 0.7087 0.040 Uiso 1 1 calc R . .
C37B C 0.7122(8) 1.1452(4) 0.6959(3) 0.0320(12) Uani 1 1 d . . .
N34B N 0.7744(6) 0.8463(3) 0.6117(2) 0.0256(9) Uani 1 1 d . . .
H34C H 0.7115 0.8325 0.6573 0.031 Uiso 1 1 calc R B 1
H34D H 0.8923 0.8512 0.6151 0.031 Uiso 1 1 calc R B 1
O39B O 0.6099(5) 1.1545(3) 0.7618(2) 0.0280(8) Uani 1 1 d . B .
H39B H 0.5004 1.1679 0.7576 0.034 Uiso 1 1 calc R . .
O38B O 0.7702(5) 1.2114(3) 0.6565(2) 0.0337(9) Uani 1 1 d . B .
O32B O 0.7209(5) 1.0041(3) 0.4484(2) 0.0310(8) Uani 1 1 d . B .
O31B O 0.6873(6) 0.8500(3) 0.4791(2) 0.0353(9) Uani 1 1 d . B .
Cl1 Cl 0.90115(18) -0.62319(9) 0.93441(7) 0.0295(3) Uani 1 1 d . . .
O11 O 0.7250(5) -0.5878(3) 0.9800(2) 0.0356(9) Uani 1 1 d . . .
O12 O 0.9993(6) -0.6946(3) 0.9795(2) 0.0382(10) Uani 1 1 d . . .
O13 O 0.8641(6) -0.6648(3) 0.8729(2) 0.0437(11) Uani 1 1 d . . .
O14 O 1.0006(7) -0.5437(3) 0.9101(3) 0.0499(12) Uani 1 1 d . . .
Cl2 Cl 0.88890(17) -0.20314(9) 0.82265(7) 0.0280(3) Uani 1 1 d . . .
O21 O 1.0003(6) -0.1658(3) 0.8626(3) 0.0457(11) Uani 1 1 d . . .
O22 O 0.7083(7) -0.1607(5) 0.8404(4) 0.087(2) Uani 1 1 d . . .
O23 O 0.9095(10) -0.3031(4) 0.8356(3) 0.0755(19) Uani 1 1 d . . .
O24 O 0.9612(7) -0.1805(3) 0.7444(2) 0.0485(12) Uani 1 1 d . . .
O3 O 0.3222(5) -0.6182(3) 1.03305(19) 0.0259(8) Uani 1 1 d . . .
O2 O 0.2146(5) 0.8122(3) 0.5840(2) 0.0320(9) 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
CuB 0.0286(3) 0.0201(3) 0.0220(3) -0.0015(2) -0.0063(2) -0.0017(2)
O1B 0.0309(19) 0.0282(19) 0.031(2) -0.0030(16) -0.0029(16) -0.0079(15)
CuA 0.0260(3) 0.0197(3) 0.0192(3) -0.0011(2) -0.0038(2) -0.0015(2)
N11A 0.031(2) 0.025(2) 0.0158(18) -0.0015(16) -0.0015(17) -0.0034(17)
C12A 0.030(2) 0.030(3) 0.018(2) -0.001(2) -0.003(2) -0.002(2)
C13A 0.033(3) 0.028(3) 0.034(3) 0.003(2) -0.005(2) -0.003(2)
C14A 0.035(3) 0.028(3) 0.026(3) 0.003(2) -0.010(2) 0.001(2)
C15A 0.055(4) 0.038(3) 0.030(3) -0.004(3) 0.000(3) -0.009(3)
C16A 0.019(2) 0.020(2) 0.018(2) 0.0000(17) -0.0025(17) -0.0033(17)
C17A 0.026(2) 0.020(2) 0.021(2) 0.0003(18) -0.0033(19) -0.0029(18)
C18A 0.036(3) 0.023(3) 0.034(3) -0.002(2) -0.004(2) -0.003(2)
C19A 0.043(3) 0.031(3) 0.024(3) -0.009(2) -0.004(2) 0.000(2)
C20A 0.041(3) 0.030(3) 0.018(2) 0.000(2) -0.007(2) -0.006(2)
C21A 0.039(3) 0.024(3) 0.035(3) -0.007(2) -0.006(2) 0.000(2)
N22A 0.0160(17) 0.0149(18) 0.0201(19) -0.0003(15) -0.0030(15) -0.0012(14)
C32A 0.026(2) 0.019(2) 0.026(3) -0.0011(19) -0.004(2) 0.0042(19)
O32A 0.039(2) 0.0258(19) 0.0252(19) -0.0056(15) -0.0056(16) -0.0003(16)
O31A 0.0267(17) 0.0184(16) 0.0152(15) 0.0017(13) -0.0040(13) -0.0028(13)
N34A 0.030(2) 0.019(2) 0.020(2) -0.0011(16) -0.0028(17) -0.0019(16)
C35A 0.043(3) 0.029(3) 0.034(3) -0.011(2) -0.004(3) -0.005(2)
C36A 0.048(3) 0.020(2) 0.025(3) -0.001(2) -0.009(2) 0.005(2)
C37A 0.026(2) 0.022(2) 0.024(2) -0.0046(19) -0.004(2) -0.0024(19)
O39A 0.0321(19) 0.0262(19) 0.0258(19) -0.0046(15) -0.0028(15) -0.0013(15)
O38A 0.0299(18) 0.0230(18) 0.0223(17) -0.0022(14) -0.0042(15) 0.0012(14)
N11B 0.0206(18) 0.024(2) 0.0137(17) -0.0002(15) -0.0069(15) -0.0009(16)
C12B 0.023(2) 0.021(2) 0.021(2) -0.0024(18) -0.0077(19) -0.0040(18)
C13B 0.024(2) 0.027(3) 0.029(3) -0.003(2) -0.004(2) -0.004(2)
C14B 0.026(2) 0.030(3) 0.023(2) -0.007(2) 0.001(2) -0.005(2)
C15B 0.027(2) 0.025(3) 0.033(3) 0.001(2) -0.010(2) 0.004(2)
C16B 0.023(2) 0.030(3) 0.032(3) -0.006(2) -0.008(2) 0.005(2)
C17B 0.0154(19) 0.021(2) 0.018(2) -0.0033(18) -0.0002(17) -0.0037(17)
C18B 0.029(3) 0.028(3) 0.031(3) -0.009(2) -0.004(2) 0.001(2)
C19B 0.036(3) 0.023(3) 0.028(3) 0.002(2) -0.007(2) 0.003(2)
C20B 0.036(3) 0.033(3) 0.021(2) -0.004(2) -0.007(2) -0.005(2)
C21B 0.029(3) 0.033(3) 0.025(3) -0.008(2) -0.006(2) -0.004(2)
N22B 0.0135(16) 0.0148(17) 0.0150(17) -0.0017(14) -0.0005(14) 0.0031(13)
C32B 0.033(3) 0.024(2) 0.017(2) -0.0024(19) -0.008(2) 0.003(2)
C35B 0.061(4) 0.026(3) 0.030(3) -0.003(2) -0.014(3) -0.003(3)
C36B 0.037(3) 0.036(3) 0.027(3) -0.005(2) -0.005(2) 0.002(2)
C37B 0.036(3) 0.029(3) 0.034(3) -0.006(2) -0.013(2) -0.001(2)
N34B 0.028(2) 0.025(2) 0.025(2) 0.0006(17) -0.0090(18) -0.0037(17)
O39B 0.0339(19) 0.0246(19) 0.0248(18) 0.0008(15) -0.0036(15) -0.0053(16)
O38B 0.040(2) 0.030(2) 0.027(2) -0.0007(16) 0.0027(17) -0.0065(17)
O32B 0.036(2) 0.027(2) 0.028(2) -0.0017(16) -0.0054(16) 0.0003(16)
O31B 0.048(2) 0.026(2) 0.032(2) -0.0016(16) -0.0146(18) -0.0003(17)
Cl1 0.0315(6) 0.0278(6) 0.0277(6) -0.0023(5) -0.0033(5) -0.0019(5)
O11 0.038(2) 0.034(2) 0.031(2) -0.0047(17) 0.0010(17) -0.0002(17)
O12 0.036(2) 0.039(2) 0.038(2) -0.0014(19) -0.0073(18) 0.0001(18)
O13 0.052(3) 0.044(3) 0.036(2) -0.011(2) -0.006(2) -0.002(2)
O14 0.055(3) 0.044(3) 0.049(3) -0.004(2) -0.005(2) -0.007(2)
Cl2 0.0271(6) 0.0284(6) 0.0286(6) -0.0043(5) -0.0042(5) -0.0028(5)
O21 0.036(2) 0.045(3) 0.059(3) -0.021(2) -0.003(2) -0.0059(19)
O22 0.051(3) 0.109(5) 0.109(5) -0.069(4) -0.013(3) 0.008(3)
O23 0.129(5) 0.042(3) 0.048(3) -0.008(2) 0.006(3) -0.011(3)
O24 0.079(3) 0.042(3) 0.026(2) 0.0033(19) -0.017(2) -0.010(2)
O3 0.0323(19) 0.0273(19) 0.0169(16) 0.0019(14) -0.0030(14) -0.0051(15)
O2 0.035(2) 0.034(2) 0.028(2) 0.0031(16) -0.0098(16) -0.0070(16)

_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
CuB O31B 1.938(4) . ?
CuB N11B 1.966(4) . ?
CuB N34B 1.996(4) . ?
CuB N22B 2.014(4) . ?
CuB O1B 2.267(4) . ?
CuA O31A 1.916(3) . ?
CuA N11A 1.971(4) . ?
CuA N22A 1.999(4) . ?
CuA N34A 2.009(4) . ?
N11A C16A 1.356(6) . ?
N11A C12A 1.371(6) . ?
C12A C13A 1.364(7) . ?
C13A C14A 1.375(8) . ?
C14A C15A 1.426(8) . ?
C15A C16A 1.353(8) . ?
C16A C17A 1.481(7) . ?
C17A N22A 1.379(6) . ?
C17A C18A 1.387(7) . ?
C18A C19A 1.371(8) . ?
C19A C20A 1.363(8) . ?
C20A C21A 1.387(7) . ?
C21A N22A 1.319(7) . ?
C32A O31A 1.249(6) . ?
C32A O32A 1.266(6) . ?
C32A C33B 1.559(12) . ?
C32A C33A 1.563(11) . ?
C33A C35A 1.415(12) . ?
C33A N34A 1.455(11) . ?
C33B N34A 1.402(11) . ?
C33B C35A 1.553(12) . ?
C35A C36A 1.468(8) . ?
C36A C37A 1.519(7) . ?
C37A O38A 1.193(6) . ?
C37A O39A 1.301(6) . ?
N11B C12B 1.362(6) . ?
N11B C16B 1.378(7) . ?
C12B C13B 1.399(7) . ?
C13B C14B 1.458(8) . ?
C14B C15B 1.347(7) . ?
C15B C16B 1.340(8) . ?
C16B C17B 1.481(7) . ?
C17B C18B 1.380(7) . ?
C17B N22B 1.378(6) . ?
C18B C19B 1.361(8) . ?
C19B C20B 1.417(8) . ?
C20B C21B 1.393(8) . ?
C21B N22B 1.340(6) . ?
C33C C35B 1.499(11) . ?
C33C N34B 1.488(11) . ?
C33C C32B 1.548(11) . ?
C33D C35B 1.460(11) . ?
C33D N34B 1.490(10) . ?
C33D C32B 1.549(10) . ?
C32B O32B 1.214(6) . ?
C32B O31B 1.272(6) . ?
C35B C36B 1.506(8) . ?
C36B C37B 1.527(8) . ?
C37B O38B 1.191(7) . ?
C37B O39B 1.321(7) . ?
Cl1 O14 1.410(5) . ?
Cl1 O13 1.427(4) . ?
Cl1 O12 1.427(4) . ?
Cl1 O11 1.469(4) . ?
Cl2 O22 1.377(5) . ?
Cl2 O21 1.395(5) . ?
Cl2 O23 1.384(5) . ?
Cl2 O24 1.463(4) . ?

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
O31B CuB N11B 91.62(17) . . ?
O31B CuB N34B 84.46(17) . . ?
N11B CuB N34B 168.26(17) . . ?
O31B CuB N22B 173.51(16) . . ?
N11B CuB N22B 81.89(16) . . ?
N34B CuB N22B 101.89(16) . . ?
O31B CuB O1B 90.40(16) . . ?
N11B CuB O1B 93.99(15) . . ?
N34B CuB O1B 97.09(16) . . ?
N22B CuB O1B 90.18(14) . . ?
O31A CuA N11A 93.73(15) . . ?
O31A CuA N22A 170.28(14) . . ?
N11A CuA N22A 81.43(16) . . ?
O31A CuA N34A 83.39(15) . . ?
N11A CuA N34A 169.12(18) . . ?
N22A CuA N34A 102.89(16) . . ?
C16A N11A C12A 116.8(4) . . ?
C16A N11A CuA 116.4(3) . . ?
C12A N11A CuA 126.7(3) . . ?
C13A C12A N11A 123.0(5) . . ?
C12A C13A C14A 119.9(5) . . ?
C13A C14A C15A 117.6(5) . . ?
C16A C15A C14A 119.3(5) . . ?
N11A C16A C15A 123.1(5) . . ?
N11A C16A C17A 113.7(4) . . ?
C15A C16A C17A 122.9(5) . . ?
N22A C17A C18A 119.6(4) . . ?
N22A C17A C16A 114.2(4) . . ?
C18A C17A C16A 126.2(5) . . ?
C19A C18A C17A 120.1(5) . . ?
C20A C19A C18A 119.2(5) . . ?
C19A C20A C21A 119.6(5) . . ?
N22A C21A C20A 121.8(5) . . ?
C21A N22A C17A 119.7(4) . . ?
C21A N22A CuA 126.0(3) . . ?
C17A N22A CuA 114.3(3) . . ?
O31A C32A O32A 125.2(5) . . ?
O31A C32A C33B 112.0(5) . . ?
O32A C32A C33B 121.0(5) . . ?
O31A C32A C33A 118.7(5) . . ?
O32A C32A C33A 115.0(6) . . ?
C32A O31A CuA 116.2(3) . . ?
C35A C33A N34A 124.5(8) . . ?
C35A C33A C32A 118.4(8) . . ?
N34A C33A C32A 106.4(7) . . ?
N34A C33B C35A 118.5(8) . . ?
N34A C33B C32A 109.3(7) . . ?
C35A C33B C32A 110.6(7) . . ?
C33B N34A CuA 108.8(5) . . ?
C33A N34A CuA 110.7(5) . . ?
C33A C35A C36A 121.2(6) . . ?
C36A C35A C33B 119.0(6) . . ?
C35A C36A C37A 115.4(5) . . ?
O38A C37A O39A 119.4(5) . . ?
O38A C37A C36A 123.6(5) . . ?
O39A C37A C36A 117.0(4) . . ?
C12B N11B C16B 118.2(4) . . ?
C12B N11B CuB 125.6(3) . . ?
C16B N11B CuB 116.2(3) . . ?
N11B C12B C13B 122.4(5) . . ?
C12B C13B C14B 117.4(5) . . ?
C15B C14B C13B 116.5(5) . . ?
C16B C15B C14B 124.6(5) . . ?
C15B C16B N11B 120.6(5) . . ?
C15B C16B C17B 126.5(5) . . ?
N11B C16B C17B 112.9(4) . . ?
C18B C17B N22B 121.0(4) . . ?
C18B C17B C16B 123.8(5) . . ?
N22B C17B C16B 115.1(4) . . ?
C19B C18B C17B 119.3(5) . . ?
C18B C19B C20B 121.5(5) . . ?
C21B C20B C19B 115.7(5) . . ?
N22B C21B C20B 123.8(5) . . ?
C21B N22B C17B 118.5(4) . . ?
C21B N22B CuB 128.0(3) . . ?
C17B N22B CuB 113.4(3) . . ?
C35B C33C N34B 118.2(7) . . ?
C35B C33C C32B 113.1(7) . . ?
N34B C33C C32B 108.5(6) . . ?
C35B C33D N34B 120.7(7) . . ?
C35B C33D C32B 115.3(7) . . ?
N34B C33D C32B 108.3(6) . . ?
O32B C32B O31B 125.0(5) . . ?
O32B C32B C33C 122.5(5) . . ?
O31B C32B C33C 109.8(5) . . ?
O32B C32B C33D 116.0(5) . . ?
O31B C32B C33D 118.3(5) . . ?
C33D C35B C36B 120.4(6) . . ?
C33C C35B C36B 119.6(6) . . ?
C35B C36B C37B 113.4(5) . . ?
O38B C37B O39B 123.3(5) . . ?
O38B C37B C36B 123.7(5) . . ?
O39B C37B C36B 113.0(5) . . ?
C33D N34B CuB 108.9(4) . . ?
C33C N34B CuB 106.9(4) . . ?
C32B O31B CuB 114.7(3) . . ?
O14 Cl1 O13 110.4(3) . . ?
O14 Cl1 O12 111.2(3) . . ?
O13 Cl1 O12 110.3(3) . . ?
O14 Cl1 O11 107.9(3) . . ?
O13 Cl1 O11 109.4(3) . . ?
O12 Cl1 O11 107.6(2) . . ?
O22 Cl2 O21 109.4(3) . . ?
O22 Cl2 O23 113.4(4) . . ?
O21 Cl2 O23 109.4(4) . . ?
O22 Cl2 O24 110.9(4) . . ?
O21 Cl2 O24 107.0(3) . . ?
O23 Cl2 O24 106.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         2.080
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.141
_publ_section_references         
;
Oxford Diffraction Ltd, Crysalis Program (2005)
Oxford Diffraction Ltd, Abspack Program (2005)
Sheldrick, G.M. (1997) SHELXL program for crystallography refinement.
University of Gottingen, Germany.
Spek, A.L., (2004) PLATON program, Utrecht University, The Netherlands

;

#===END
# Attachment '3.cif'

data_3
_database_code_depnum_ccdc_archive 'CCDC 716870'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H22 Cu N4 O10'
_chemical_formula_weight         505.93

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.0650(15)
_cell_length_b                   11.775(3)
_cell_length_c                   12.662(4)
_cell_angle_alpha                75.809(2)
_cell_angle_beta                 87.723(2)
_cell_angle_gamma                75.301(2)
_cell_volume                     987.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6198
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             522
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            6198
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         30.00
_reflns_number_total             6198
_reflns_number_gt                5501
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)
_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.
for atoms o31b, c24a and n11a, isor was used on the anisotropic
thermal parameters. Distance constraints were used on the nitrate
ions.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
_refine_ls_weighting_details
w=1/[\s^2^(Fo^2^)+(0.1437P)^2^+3.4012P] 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   0.07(3)
_refine_ls_number_reflns         6198
_refine_ls_number_parameters     539
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2201
_refine_ls_wR_factor_gt          0.2157
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
C12A C 0.6395(18) 0.3201(11) 0.7851(11) 0.030(3) Uani 1 1 d . . .
H12A H 0.5862 0.3226 0.8531 0.036 Uiso 1 1 calc R . .
C13A C 0.7387(13) 0.2044(10) 0.7611(9) 0.0185(19) Uani 1 1 d . . .
H13A H 0.7468 0.1318 0.8126 0.022 Uiso 1 1 calc R . .
C14A C 0.8182(16) 0.2059(14) 0.6621(12) 0.035(3) Uani 1 1 d . . .
H14A H 0.8855 0.1327 0.6476 0.042 Uiso 1 1 calc R . .
C15A C 0.8041(17) 0.3131(11) 0.5796(11) 0.023(2) Uani 1 1 d . . .
C16A C 0.8801(15) 0.3287(12) 0.4714(11) 0.027(2) Uani 1 1 d . . .
H16A H 0.9424 0.2568 0.4530 0.032 Uiso 1 1 calc R . .
C17A C 0.8775(15) 0.4158(13) 0.4024(9) 0.029(3) Uani 1 1 d . . .
H17A H 0.9358 0.4141 0.3354 0.035 Uiso 1 1 calc R . .
C18A C 0.7719(17) 0.5296(12) 0.4322(11) 0.028(3) Uani 1 1 d . . .
C19A C 0.7477(17) 0.6598(14) 0.3640(12) 0.035(3) Uani 1 1 d . . .
H19A H 0.7953 0.6714 0.2937 0.042 Uiso 1 1 calc R . .
C20A C 0.6686(15) 0.7496(11) 0.3976(9) 0.024(2) Uani 1 1 d . . .
H20A H 0.6551 0.8265 0.3522 0.029 Uiso 1 1 calc R . .
C21A C 0.5997(16) 0.7366(11) 0.5024(10) 0.025(2) Uani 1 1 d . . .
H21A H 0.5399 0.8072 0.5237 0.030 Uiso 1 1 calc R . .
C23A C 0.6875(14) 0.5373(10) 0.5311(8) 0.0146(19) Uani 1 1 d . . .
C24A C 0.7066(13) 0.4222(10) 0.6110(9) 0.016(2) Uani 1 1 d U . .
C32A C 0.2903(15) 0.6217(11) 0.9182(9) 0.021(2) Uani 1 1 d . . .
C33A C 0.3690(14) 0.7363(9) 0.8728(9) 0.029(2) Uani 1 1 d . . .
H33A H 0.4984 0.7197 0.9070 0.035 Uiso 1 1 calc R . .
C35A C 0.2412(15) 0.8405(10) 0.9104(9) 0.019(2) Uani 1 1 d . . .
H35A H 0.2419 0.8228 0.9893 0.023 Uiso 1 1 calc R . .
H35B H 0.1076 0.8565 0.8841 0.023 Uiso 1 1 calc R . .
C36A C 0.328(2) 0.9536(11) 0.8622(10) 0.041(3) Uani 1 1 d . . .
H36A H 0.4694 0.9276 0.8654 0.049 Uiso 1 1 calc R . .
H36B H 0.2865 0.9870 0.7864 0.049 Uiso 1 1 calc R . .
C37A C 0.2596(19) 1.0514(12) 0.9251(11) 0.034(3) Uani 1 1 d . . .
O31A O 0.3561(11) 0.5382(7) 0.8581(7) 0.0223(17) Uani 1 1 d . . .
O32A O 0.1934(12) 0.6032(7) 1.0005(7) 0.0253(17) Uani 1 1 d . . .
N34A N 0.3972(18) 0.7568(11) 0.7564(9) 0.033(3) Uani 1 1 d . . .
H34A H 0.4793 0.8049 0.7348 0.039 Uiso 1 1 calc R . .
H34B H 0.2825 0.7915 0.7196 0.039 Uiso 1 1 calc R . .
O39A O 0.2838(13) 1.1560(8) 0.8667(8) 0.0360(19) Uani 1 1 d . . .
H39A H 0.2541 1.2067 0.9028 0.043 Uiso 1 1 calc R . .
O38A O 0.2028(15) 1.0355(9) 1.0194(9) 0.051(3) Uani 1 1 d . . .
O1A O 0.7983(10) 0.5683(8) 0.8103(7) 0.0266(17) Uani 1 1 d . . .
O1 O 0.2132(16) 0.3347(13) 0.9477(11) 0.062(3) Uani 1 1 d . . .
Cu1A Cu 0.51523(11) 0.58813(9) 0.73136(8) 0.0203(3) Uani 1 1 d . . .
N11A N 0.6274(14) 0.4169(10) 0.7117(9) 0.022(2) Uani 1 1 d U . .
N22A N 0.6111(11) 0.6321(9) 0.5759(8) 0.0174(18) Uani 1 1 d . . .
O2 O 0.2470(17) 0.1788(12) 0.1828(12) 0.081(4) Uani 1 1 d . . .
O3 O 0.7839(16) 1.0444(10) 1.4404(11) 0.071(3) Uani 1 1 d . . .
C12B C 0.3483(13) 0.6852(11) 0.2100(9) 0.022(2) Uani 1 1 d . . .
H12B H 0.4045 0.6821 0.1427 0.026 Uiso 1 1 calc R . .
C13B C 0.261(2) 0.7986(13) 0.2237(12) 0.043(3) Uani 1 1 d . . .
H13B H 0.2530 0.8684 0.1685 0.052 Uiso 1 1 calc R . .
C14B C 0.1795(16) 0.8019(11) 0.3328(11) 0.028(3) Uani 1 1 d . . .
H14B H 0.1215 0.8753 0.3496 0.034 Uiso 1 1 calc R . .
C15B C 0.1908(15) 0.6964(13) 0.4075(11) 0.027(3) Uani 1 1 d . . .
C16B C 0.1129(15) 0.6936(12) 0.5176(10) 0.026(2) Uani 1 1 d . . .
H16B H 0.0540 0.7649 0.5380 0.032 Uiso 1 1 calc R . .
C17B C 0.1308(15) 0.5747(13) 0.5945(11) 0.027(3) Uani 1 1 d . . .
H17B H 0.0860 0.5731 0.6648 0.032 Uiso 1 1 calc R . .
C18B C 0.2163(15) 0.4577(12) 0.5660(10) 0.026(3) Uani 1 1 d . . .
C19B C 0.2271(14) 0.3593(12) 0.6381(10) 0.023(2) Uani 1 1 d . . .
H19B H 0.1781 0.3553 0.7078 0.028 Uiso 1 1 calc R . .
C20B C 0.332(2) 0.2470(17) 0.5956(14) 0.049(4) Uani 1 1 d . . .
H20B H 0.3450 0.1698 0.6403 0.058 Uiso 1 1 calc R . .
C21B C 0.4079(16) 0.2617(13) 0.4880(10) 0.028(3) Uani 1 1 d . . .
H21B H 0.4711 0.1943 0.4627 0.034 Uiso 1 1 calc R . .
C23B C 0.2913(15) 0.4800(11) 0.4536(9) 0.018(2) Uani 1 1 d . . .
C24B C 0.2786(16) 0.5918(12) 0.3820(10) 0.028(3) Uani 1 1 d . . .
C32B C 0.721(2) 0.3849(13) 0.0989(12) 0.040(3) Uani 1 1 d . . .
C33B C 0.7463(16) 0.2544(9) 0.1575(9) 0.032(2) Uani 1 1 d . . .
H33B H 0.8801 0.2246 0.1880 0.038 Uiso 1 1 calc R . .
C35B C 0.720(2) 0.1685(14) 0.0882(13) 0.041(3) Uani 1 1 d . . .
H35C H 0.5857 0.1930 0.0610 0.049 Uiso 1 1 calc R . .
H35D H 0.8038 0.1778 0.0257 0.049 Uiso 1 1 calc R . .
C36B C 0.7647(16) 0.0401(9) 0.1456(8) 0.029(2) Uani 1 1 d . . .
H36C H 0.6746 0.0297 0.2050 0.034 Uiso 1 1 calc R . .
H36D H 0.8958 0.0168 0.1773 0.034 Uiso 1 1 calc R . .
C37B C 0.7522(18) -0.0437(12) 0.0755(12) 0.031(3) Uani 1 1 d . . .
O31B O 0.6255(11) 0.4696(7) 0.1365(6) 0.0226(17) Uani 1 1 d U . .
O32B O 0.8166(13) 0.4027(9) 0.0077(8) 0.035(2) Uani 1 1 d . . .
N34B N 0.6064(14) 0.2480(9) 0.2545(9) 0.021(2) Uani 1 1 d . . .
H34C H 0.6739 0.2042 0.3161 0.026 Uiso 1 1 calc R . .
H34D H 0.5142 0.2113 0.2433 0.026 Uiso 1 1 calc R . .
O39B O 0.7794(14) -0.1570(9) 0.1366(8) 0.042(2) Uani 1 1 d . . .
H39B H 0.7519 -0.1997 0.1003 0.050 Uiso 1 1 calc R . .
O38B O 0.7205(12) -0.0135(8) -0.0173(7) 0.0356(19) Uani 1 1 d . . .
O1B O 0.2094(12) 0.4161(8) 0.1812(7) 0.0294(18) Uani 1 1 d . . .
O4 O 0.7915(13) 0.6687(8) 0.0350(8) 0.035(2) Uani 1 1 d . . .
Cu1B Cu 0.48162(13) 0.41204(8) 0.26961(8) 0.0213(3) Uani 1 1 d . . .
N11B N 0.3626(12) 0.5788(10) 0.2812(8) 0.021(2) Uani 1 1 d . . .
N22B N 0.3876(15) 0.3724(11) 0.4244(10) 0.030(2) Uani 1 1 d . . .
N41 N -0.1192(16) -0.1440(11) -0.2958(10) 0.060(3) Uiso 1 1 d D . .
O42 O -0.2888(12) -0.1014(9) -0.3335(8) 0.052(2) Uiso 1 1 d D . .
O43 O 0.0065(12) -0.0867(9) -0.3402(8) 0.052(2) Uiso 1 1 d D . .
O44 O -0.061(2) -0.2381(12) -0.2193(11) 0.098(4) Uiso 1 1 d D . .
N45 N 0.263(2) 0.0326(19) -0.5753(15) 0.102(6) Uiso 1 1 d D . .
O46 O 0.429(2) 0.026(2) -0.6235(16) 0.135(6) Uiso 1 1 d D . .
O47 O 0.110(3) 0.083(3) -0.6367(19) 0.188(10) Uiso 1 1 d D . .
O48 O 0.257(4) 0.000(4) -0.4728(17) 0.270(19) Uiso 1 1 d 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
C12A 0.041(6) 0.020(6) 0.031(7) -0.006(5) -0.010(5) -0.009(5)
C13A 0.015(3) 0.029(5) 0.015(4) -0.002(4) -0.001(3) -0.017(4)
C14A 0.022(5) 0.046(8) 0.038(8) -0.021(6) 0.006(5) -0.002(5)
C15A 0.021(5) 0.025(5) 0.024(5) -0.010(4) 0.000(4) -0.005(4)
C16A 0.021(4) 0.030(6) 0.032(6) -0.011(5) 0.011(4) -0.010(4)
C17A 0.022(4) 0.058(8) 0.009(5) -0.005(5) 0.001(4) -0.015(5)
C18A 0.029(5) 0.032(6) 0.027(6) -0.015(5) 0.013(4) -0.010(5)
C19A 0.030(5) 0.054(8) 0.023(6) -0.004(6) -0.001(4) -0.017(6)
C20A 0.023(4) 0.033(6) 0.014(5) 0.002(4) 0.015(4) -0.012(4)
C21A 0.026(5) 0.027(6) 0.020(5) -0.001(4) 0.015(4) -0.010(4)
C23A 0.016(4) 0.020(4) 0.007(4) 0.000(3) 0.004(3) -0.006(3)
C24A 0.008(3) 0.026(5) 0.016(4) -0.004(4) -0.005(3) -0.010(3)
C32A 0.023(5) 0.024(5) 0.012(4) -0.001(4) 0.006(3) -0.002(4)
C33A 0.019(4) 0.030(5) 0.032(5) -0.002(4) 0.002(4) 0.004(4)
C35A 0.020(4) 0.019(5) 0.019(5) -0.003(4) 0.006(4) -0.008(4)
C36A 0.054(7) 0.039(6) 0.034(6) -0.009(5) 0.022(6) -0.021(6)
C37A 0.043(6) 0.034(7) 0.022(6) 0.002(5) 0.009(5) -0.015(5)
O31A 0.020(3) 0.022(4) 0.024(4) -0.012(3) -0.003(3) 0.002(3)
O32A 0.036(4) 0.019(4) 0.020(4) -0.001(3) 0.008(3) -0.010(3)
N34A 0.046(6) 0.030(6) 0.016(5) -0.001(4) -0.002(4) -0.003(5)
O39A 0.050(5) 0.028(4) 0.032(4) -0.007(3) -0.001(4) -0.014(4)
O38A 0.070(6) 0.034(5) 0.043(5) -0.011(4) 0.024(5) -0.001(5)
O1A 0.021(3) 0.033(4) 0.027(4) -0.009(3) 0.011(3) -0.008(3)
O1 0.050(6) 0.079(9) 0.055(7) -0.018(7) 0.010(5) -0.011(6)
Cu1A 0.0050(4) 0.0311(7) 0.0201(6) 0.0005(5) 0.0057(4) -0.0033(4)
N11A 0.022(2) 0.022(2) 0.021(2) -0.0049(11) 0.0001(10) -0.0054(11)
N22A 0.012(3) 0.026(5) 0.013(4) -0.001(4) -0.002(3) -0.005(3)
O2 0.074(7) 0.073(8) 0.095(10) -0.019(7) -0.002(7) -0.018(6)
O3 0.073(7) 0.051(6) 0.086(8) -0.028(6) -0.016(6) 0.003(5)
C12B 0.015(4) 0.030(6) 0.014(5) 0.000(4) 0.012(3) -0.001(4)
C13B 0.061(8) 0.027(6) 0.033(7) -0.011(5) 0.017(6) 0.004(6)
C14B 0.026(5) 0.020(5) 0.038(7) -0.004(5) 0.005(5) -0.010(4)
C15B 0.017(4) 0.041(7) 0.024(6) -0.011(5) 0.011(4) -0.010(5)
C16B 0.022(4) 0.034(6) 0.024(5) -0.006(4) 0.004(4) -0.011(4)
C17B 0.022(4) 0.045(7) 0.025(6) -0.024(5) 0.012(4) -0.016(5)
C18B 0.020(4) 0.045(7) 0.016(5) 0.000(5) 0.001(4) -0.022(5)
C19B 0.020(4) 0.037(6) 0.015(5) -0.004(4) 0.004(3) -0.013(4)
C20B 0.055(8) 0.051(9) 0.038(8) 0.007(7) -0.010(6) -0.024(7)
C21B 0.026(5) 0.038(7) 0.021(6) -0.003(5) -0.002(4) -0.015(5)
C23B 0.017(4) 0.028(5) 0.012(4) -0.005(4) 0.007(3) -0.011(4)
C24B 0.027(5) 0.031(6) 0.017(5) 0.001(4) 0.009(4) 0.002(5)
C32B 0.050(7) 0.033(7) 0.033(7) -0.001(5) 0.014(6) -0.014(6)
C33B 0.035(5) 0.024(5) 0.029(5) 0.001(4) 0.008(4) -0.002(4)
C35B 0.040(6) 0.047(8) 0.036(8) -0.015(7) 0.010(5) -0.006(6)
C36B 0.035(5) 0.027(5) 0.022(5) -0.004(4) 0.007(4) -0.006(4)
C37B 0.040(6) 0.025(6) 0.032(7) -0.009(5) 0.004(5) -0.012(5)
O31B 0.033(3) 0.022(4) 0.014(4) 0.001(3) 0.014(3) -0.014(3)
O32B 0.037(4) 0.039(5) 0.029(5) -0.011(4) 0.010(4) -0.007(4)
N34B 0.029(4) 0.017(5) 0.021(5) -0.005(4) 0.013(3) -0.012(4)
O39B 0.058(6) 0.033(4) 0.036(5) -0.011(4) -0.007(4) -0.012(4)
O38B 0.042(4) 0.037(5) 0.031(4) -0.008(4) 0.001(3) -0.016(4)
O1B 0.047(4) 0.028(4) 0.015(4) -0.006(3) -0.002(3) -0.012(3)
O4 0.042(5) 0.024(4) 0.037(5) -0.006(3) 0.003(4) -0.007(4)
Cu1B 0.0454(7) 0.0122(5) 0.0084(5) -0.0025(4) 0.0101(5) -0.0124(5)
N11B 0.016(3) 0.031(5) 0.015(4) -0.007(3) 0.004(3) -0.005(3)
N22B 0.031(5) 0.032(6) 0.027(6) 0.001(5) 0.008(4) -0.017(5)

_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
C12A N11A 1.268(16) . ?
C12A C13A 1.463(16) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.351(17) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.412(19) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.439(17) . ?
C15A C24A 1.436(16) . ?
C16A C17A 1.169(18) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.487(19) . ?
C17A H17A 0.9300 . ?
C18A C23A 1.379(15) . ?
C18A C19A 1.53(2) . ?
C19A C20A 1.229(19) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.382(15) . ?
C20A H20A 0.9300 . ?
C21A N22A 1.334(15) . ?
C21A H21A 0.9300 . ?
C23A N22A 1.356(14) . ?
C23A C24A 1.458(14) . ?
C24A N11A 1.365(15) . ?
C32A O32A 1.229(13) . ?
C32A O31A 1.367(13) . ?
C32A C33A 1.561(16) . ?
C33A N34A 1.448(15) . ?
C33A C35A 1.495(14) . ?
C33A H33A 0.9800 . ?
C35A C36A 1.582(15) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C36A C37A 1.527(18) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C37A O38A 1.229(16) . ?
C37A O39A 1.320(15) . ?
O31A Cu1A 1.978(9) . ?
N34A Cu1A 2.047(12) . ?
N34A H34A 0.9000 . ?
N34A H34B 0.9000 . ?
O39A H39A 0.8200 . ?
O1A Cu1A 2.205(8) . ?
Cu1A N11A 2.043(10) . ?
Cu1A N22A 2.043(9) . ?
C12B N11B 1.335(15) . ?
C12B C13B 1.372(17) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.480(18) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.350(18) . ?
C14B H14B 0.9300 . ?
C15B C24B 1.341(18) . ?
C15B C16B 1.473(17) . ?
C16B C17B 1.475(19) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.482(18) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.274(17) . ?
C18B C23B 1.484(15) . ?
C19B C20B 1.55(2) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.43(2) . ?
C20B H20B 0.9300 . ?
C21B N22B 1.329(17) . ?
C21B H21B 0.9300 . ?
C23B C24B 1.388(17) . ?
C23B N22B 1.406(16) . ?
C24B N11B 1.411(14) . ?
C32B O31B 1.242(16) . ?
C32B O32B 1.314(16) . ?
C32B C33B 1.501(17) . ?
C33B C35B 1.539(19) . ?
C33B N34B 1.545(13) . ?
C33B H33B 0.9800 . ?
C35B C36B 1.467(19) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C36B C37B 1.499(16) . ?
C36B H36C 0.9700 . ?
C36B H36D 0.9700 . ?
C37B O38B 1.155(17) . ?
C37B O39B 1.338(16) . ?
O31B Cu1B 1.996(7) . ?
N34B Cu1B 1.962(10) . ?
N34B H34C 0.9000 . ?
N34B H34D 0.9000 . ?
O39B H39B 0.8200 . ?
O1B Cu1B 2.248(8) . ?
Cu1B N11B 1.969(11) . ?
Cu1B N22B 2.027(11) . ?
N41 O42 1.240(12) . ?
N41 O44 1.268(13) . ?
N41 O43 1.280(12) . ?
N45 O48 1.263(16) . ?
N45 O47 1.282(15) . ?
N45 O46 1.294(15) . ?

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
N11A C12A C13A 118.9(12) . . ?
N11A C12A H12A 120.5 . . ?
C13A C12A H12A 120.5 . . ?
C14A C13A C12A 118.2(11) . . ?
C14A C13A H13A 120.9 . . ?
C12A C13A H13A 120.9 . . ?
C13A C14A C15A 123.2(12) . . ?
C13A C14A H14A 118.4 . . ?
C15A C14A H14A 118.4 . . ?
C14A C15A C16A 129.4(11) . . ?
C14A C15A C24A 114.6(11) . . ?
C16A C15A C24A 115.9(11) . . ?
C17A C16A C15A 131.4(13) . . ?
C17A C16A H16A 114.3 . . ?
C15A C16A H16A 114.3 . . ?
C16A C17A C18A 113.4(11) . . ?
C16A C17A H17A 123.3 . . ?
C18A C17A H17A 123.3 . . ?
C23A C18A C17A 125.6(12) . . ?
C23A C18A C19A 106.8(11) . . ?
C17A C18A C19A 127.5(11) . . ?
C20A C19A C18A 123.4(12) . . ?
C20A C19A H19A 118.3 . . ?
C18A C19A H19A 118.3 . . ?
C19A C20A C21A 120.2(12) . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A H20A 119.9 . . ?
N22A C21A C20A 126.0(12) . . ?
N22A C21A H21A 117.0 . . ?
C20A C21A H21A 117.0 . . ?
N22A C23A C18A 132.6(10) . . ?
N22A C23A C24A 111.3(9) . . ?
C18A C23A C24A 115.4(10) . . ?
N11A C24A C15A 120.4(10) . . ?
N11A C24A C23A 121.3(10) . . ?
C15A C24A C23A 118.2(10) . . ?
O32A C32A O31A 123.3(11) . . ?
O32A C32A C33A 125.9(10) . . ?
O31A C32A C33A 110.6(9) . . ?
N34A C33A C35A 115.6(9) . . ?
N34A C33A C32A 111.5(10) . . ?
C35A C33A C32A 109.0(8) . . ?
N34A C33A H33A 106.7 . . ?
C35A C33A H33A 106.7 . . ?
C32A C33A H33A 106.7 . . ?
C33A C35A C36A 106.8(9) . . ?
C33A C35A H35A 110.4 . . ?
C36A C35A H35A 110.4 . . ?
C33A C35A H35B 110.4 . . ?
C36A C35A H35B 110.4 . . ?
H35A C35A H35B 108.6 . . ?
C37A C36A C35A 111.6(9) . . ?
C37A C36A H36A 109.3 . . ?
C35A C36A H36A 109.3 . . ?
C37A C36A H36B 109.3 . . ?
C35A C36A H36B 109.3 . . ?
H36A C36A H36B 108.0 . . ?
O38A C37A O39A 123.7(13) . . ?
O38A C37A C36A 125.8(12) . . ?
O39A C37A C36A 110.3(10) . . ?
C32A O31A Cu1A 115.6(7) . . ?
C33A N34A Cu1A 104.7(8) . . ?
C33A N34A H34A 110.8 . . ?
Cu1A N34A H34A 110.8 . . ?
C33A N34A H34B 110.8 . . ?
Cu1A N34A H34B 110.8 . . ?
H34A N34A H34B 108.9 . . ?
C37A O39A H39A 109.5 . . ?
O31A Cu1A N11A 94.9(4) . . ?
O31A Cu1A N22A 162.5(3) . . ?
N11A Cu1A N22A 81.5(4) . . ?
O31A Cu1A N34A 82.8(4) . . ?
N11A Cu1A N34A 177.7(5) . . ?
N22A Cu1A N34A 100.7(4) . . ?
O31A Cu1A O1A 101.8(3) . . ?
N11A Cu1A O1A 86.6(4) . . ?
N22A Cu1A O1A 95.1(3) . . ?
N34A Cu1A O1A 93.8(4) . . ?
C12A N11A C24A 124.6(11) . . ?
C12A N11A Cu1A 125.4(9) . . ?
C24A N11A Cu1A 109.7(8) . . ?
C21A N22A C23A 110.5(10) . . ?
C21A N22A Cu1A 133.7(8) . . ?
C23A N22A Cu1A 115.5(7) . . ?
N11B C12B C13B 128.0(11) . . ?
N11B C12B H12B 116.0 . . ?
C13B C12B H12B 116.0 . . ?
C12B C13B C14B 115.1(12) . . ?
C12B C13B H13B 122.4 . . ?
C14B C13B H13B 122.4 . . ?
C15B C14B C13B 118.9(12) . . ?
C15B C14B H14B 120.5 . . ?
C13B C14B H14B 120.5 . . ?
C14B C15B C24B 119.3(12) . . ?
C14B C15B C16B 121.5(12) . . ?
C24B C15B C16B 119.1(12) . . ?
C15B C16B C17B 118.2(11) . . ?
C15B C16B H16B 120.9 . . ?
C17B C16B H16B 120.9 . . ?
C18B C17B C16B 123.6(10) . . ?
C18B C17B H17B 118.2 . . ?
C16B C17B H17B 118.2 . . ?
C19B C18B C17B 119.3(11) . . ?
C19B C18B C23B 130.8(13) . . ?
C17B C18B C23B 109.7(10) . . ?
C18B C19B C20B 111.9(12) . . ?
C18B C19B H19B 124.1 . . ?
C20B C19B H19B 124.1 . . ?
C21B C20B C19B 120.3(13) . . ?
C21B C20B H20B 119.8 . . ?
C19B C20B H20B 119.8 . . ?
N22B C21B C20B 119.5(14) . . ?
N22B C21B H21B 120.2 . . ?
C20B C21B H21B 120.2 . . ?
C24B C23B N22B 120.8(10) . . ?
C24B C23B C18B 126.6(11) . . ?
N22B C23B C18B 112.6(10) . . ?
C15B C24B C23B 122.5(11) . . ?
C15B C24B N11B 126.2(12) . . ?
C23B C24B N11B 111.3(11) . . ?
O31B C32B O32B 122.4(13) . . ?
O31B C32B C33B 122.7(12) . . ?
O32B C32B C33B 114.7(12) . . ?
C32B C33B C35B 116.5(11) . . ?
C32B C33B N34B 108.4(9) . . ?
C35B C33B N34B 110.2(9) . . ?
C32B C33B H33B 107.1 . . ?
C35B C33B H33B 107.1 . . ?
N34B C33B H33B 107.1 . . ?
C36B C35B C33B 114.9(12) . . ?
C36B C35B H35C 108.5 . . ?
C33B C35B H35C 108.5 . . ?
C36B C35B H35D 108.5 . . ?
C33B C35B H35D 108.5 . . ?
H35C C35B H35D 107.5 . . ?
C35B C36B C37B 114.5(11) . . ?
C35B C36B H36C 108.6 . . ?
C37B C36B H36C 108.6 . . ?
C35B C36B H36D 108.6 . . ?
C37B C36B H36D 108.6 . . ?
H36C C36B H36D 107.6 . . ?
O38B C37B O39B 125.5(13) . . ?
O38B C37B C36B 124.4(12) . . ?
O39B C37B C36B 110.1(11) . . ?
C32B O31B Cu1B 112.2(8) . . ?
C33B N34B Cu1B 109.7(7) . . ?
C33B N34B H34C 109.7 . . ?
Cu1B N34B H34C 109.7 . . ?
C33B N34B H34D 109.7 . . ?
Cu1B N34B H34D 109.7 . . ?
H34C N34B H34D 108.2 . . ?
C37B O39B H39B 109.5 . . ?
N34B Cu1B N11B 178.1(4) . . ?
N34B Cu1B O31B 86.2(4) . . ?
N11B Cu1B O31B 92.0(4) . . ?
N34B Cu1B N22B 99.7(4) . . ?
N11B Cu1B N22B 82.0(5) . . ?
O31B Cu1B N22B 163.9(4) . . ?
N34B Cu1B O1B 91.5(4) . . ?
N11B Cu1B O1B 89.1(4) . . ?
O31B Cu1B O1B 96.1(3) . . ?
N22B Cu1B O1B 98.7(4) . . ?
C12B N11B C24B 112.4(10) . . ?
C12B N11B Cu1B 131.3(8) . . ?
C24B N11B Cu1B 116.3(9) . . ?
C21B N22B C23B 124.9(11) . . ?
C21B N22B Cu1B 125.5(10) . . ?
C23B N22B Cu1B 109.6(8) . . ?
O42 N41 O44 126.0(12) . . ?
O42 N41 O43 115.7(11) . . ?
O44 N41 O43 118.3(11) . . ?
O48 N45 O47 123.0(17) . . ?
O48 N45 O46 120.7(17) . . ?
O47 N45 O46 116.0(16) . . ?

_diffrn_measured_fraction_theta_max 0.875
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.875
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.162
_publ_section_references         
;
Oxford Diffraction Ltd, Crysalis Program (2005)
Oxford Diffraction Ltd, Abspack Program (2005)
Sheldrick, G.M. (1997) SHELXL program for crystallography refinement.
University of Gottingen, Germany.
Spek, A.L., (2004) PLATON program, Utrecht University, The Netherlands
;
#===END