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


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#
#                 Cambridge Crystallographic Data Centre
#                                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 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 887870'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H31 Cu N5 O4'
_chemical_formula_weight         433.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

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


_cell_length_a                   12.996(5)
_cell_length_b                   22.878(5)
_cell_length_c                   13.696(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 93.972(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4062(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6063
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.93

_exptl_crystal_description       ?
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.20
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_max          0.45
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35184
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         26.50
_reflns_number_total             8419
_reflns_number_gt                4793
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^ > 2\s(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^)+(0.0935P)^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         8419
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
C1 C -0.6029(3) 0.31483(19) -0.2663(3) 0.0253(10) Uani 1 1 d . . .
C2 C -0.6832(3) 0.35689(18) -0.3092(3) 0.0225(9) Uani 1 1 d . . .
C3 C -0.7619(3) 0.33844(18) -0.3769(3) 0.0237(10) Uani 1 1 d . . .
C4 C -0.8242(4) 0.4315(2) -0.3938(4) 0.0485(14) Uani 1 1 d . . .
H4 H -0.8719 0.4575 -0.4230 0.058 Uiso 1 1 calc R . .
C5 C -0.7503(4) 0.4533(2) -0.3285(4) 0.0434(13) Uani 1 1 d . . .
H5 H -0.7481 0.4929 -0.3136 0.052 Uiso 1 1 calc R . .
C6 C -0.6792(4) 0.4154(2) -0.2851(3) 0.0350(11) Uani 1 1 d . . .
H6 H -0.6284 0.4291 -0.2396 0.042 Uiso 1 1 calc R . .
C7 C -0.7775(3) 0.27488(19) -0.4046(3) 0.0250(10) Uani 1 1 d . . .
C8 C -0.5929(3) 0.1822(2) -0.1023(3) 0.0352(11) Uani 1 1 d . . .
H8C H -0.6205 0.2122 -0.1469 0.042 Uiso 1 1 calc R . .
H8D H -0.6500 0.1654 -0.0699 0.042 Uiso 1 1 calc R . .
C9 C -0.5429(3) 0.13462(19) -0.1609(3) 0.0271(10) Uani 1 1 d . . .
C10 C -0.4315(4) 0.1495(2) -0.1780(4) 0.0394(12) Uani 1 1 d . . .
H10A H -0.3885 0.1390 -0.1200 0.047 Uiso 1 1 calc R . .
H10B H -0.4100 0.1258 -0.2317 0.047 Uiso 1 1 calc R . .
C11 C -0.5417(4) 0.0774(2) -0.1035(4) 0.0535(14) Uani 1 1 d . . .
H11A H -0.5097 0.0474 -0.1399 0.080 Uiso 1 1 calc R . .
H11B H -0.6112 0.0661 -0.0927 0.080 Uiso 1 1 calc R . .
H11C H -0.5035 0.0827 -0.0416 0.080 Uiso 1 1 calc R . .
C12 C -0.6095(4) 0.1267(3) -0.2560(4) 0.0622(17) Uani 1 1 d . . .
H12A H -0.5798 0.0972 -0.2951 0.093 Uiso 1 1 calc R . .
H12B H -0.6130 0.1630 -0.2914 0.093 Uiso 1 1 calc R . .
H12C H -0.6777 0.1151 -0.2414 0.093 Uiso 1 1 calc R . .
C13 C -0.4515(3) 0.38944(18) -0.0013(3) 0.0293(10) Uani 1 1 d . . .
H13A H -0.4575 0.4104 0.0597 0.035 Uiso 1 1 calc R . .
H13B H -0.5126 0.3981 -0.0436 0.035 Uiso 1 1 calc R . .
C14 C -0.3577(3) 0.41210(17) -0.0495(3) 0.0284(10) Uani 1 1 d . . .
C15 C -0.3530(4) 0.38795(18) -0.1532(3) 0.0321(11) Uani 1 1 d . . .
H15A H -0.4162 0.3985 -0.1909 0.038 Uiso 1 1 calc R . .
H15B H -0.2964 0.4068 -0.1835 0.038 Uiso 1 1 calc R . .
C16 C -0.2588(4) 0.3989(2) 0.0124(4) 0.0493(14) Uani 1 1 d . . .
H16A H -0.2009 0.4137 -0.0199 0.074 Uiso 1 1 calc R . .
H16B H -0.2518 0.3575 0.0209 0.074 Uiso 1 1 calc R . .
H16C H -0.2613 0.4173 0.0752 0.074 Uiso 1 1 calc R . .
C17 C -0.3703(4) 0.47845(19) -0.0601(4) 0.0483(14) Uani 1 1 d . . .
H17A H -0.3120 0.4943 -0.0903 0.073 Uiso 1 1 calc R . .
H17B H -0.3747 0.4957 0.0034 0.073 Uiso 1 1 calc R . .
H17C H -0.4322 0.4869 -0.0999 0.073 Uiso 1 1 calc R . .
C18 C 0.1970(3) 0.18919(19) 0.0745(3) 0.0239(10) Uani 1 1 d . . .
C19 C 0.2744(3) 0.14477(18) 0.1166(3) 0.0225(9) Uani 1 1 d . . .
C20 C 0.2653(3) 0.08636(19) 0.0923(3) 0.0321(11) Uani 1 1 d . . .
H20 H 0.2140 0.0739 0.0463 0.039 Uiso 1 1 calc R . .
C21 C 0.3332(4) 0.0466(2) 0.1368(4) 0.0439(13) Uani 1 1 d . . .
H21 H 0.3275 0.0069 0.1223 0.053 Uiso 1 1 calc R . .
C22 C 0.4091(4) 0.0667(2) 0.2027(4) 0.0484(14) Uani 1 1 d . . .
H22 H 0.4546 0.0396 0.2323 0.058 Uiso 1 1 calc R . .
C23 C 0.3547(3) 0.16088(18) 0.1848(3) 0.0230(9) Uani 1 1 d . . .
C24 C 0.3733(3) 0.22402(19) 0.2150(3) 0.0262(10) Uani 1 1 d . . .
C25 C 0.0490(3) 0.11311(18) -0.1919(3) 0.0296(10) Uani 1 1 d . . .
H25A H 0.1091 0.1042 -0.1486 0.035 Uiso 1 1 calc R . .
H25B H 0.0565 0.0926 -0.2531 0.035 Uiso 1 1 calc R . .
C26 C -0.0466(3) 0.08997(18) -0.1462(3) 0.0269(10) Uani 1 1 d . . .
C27 C -0.0527(3) 0.11248(18) -0.0424(3) 0.0307(11) Uani 1 1 d . . .
H27A H -0.1097 0.0932 -0.0135 0.037 Uiso 1 1 calc R . .
H27B H 0.0101 0.1015 -0.0044 0.037 Uiso 1 1 calc R . .
C28 C -0.1436(4) 0.1051(2) -0.2089(4) 0.0472(14) Uani 1 1 d . . .
H28A H -0.1507 0.1468 -0.2131 0.071 Uiso 1 1 calc R . .
H28B H -0.2025 0.0888 -0.1801 0.071 Uiso 1 1 calc R . .
H28C H -0.1390 0.0893 -0.2734 0.071 Uiso 1 1 calc R . .
C29 C -0.0351(4) 0.0237(2) -0.1395(4) 0.0467(14) Uani 1 1 d . . .
H29A H 0.0266 0.0142 -0.1001 0.070 Uiso 1 1 calc R . .
H29B H -0.0310 0.0078 -0.2039 0.070 Uiso 1 1 calc R . .
H29C H -0.0937 0.0075 -0.1102 0.070 Uiso 1 1 calc R . .
C30 C 0.0167(3) 0.35282(18) -0.0126(3) 0.0302(11) Uani 1 1 d . . .
H30A H -0.0064 0.3757 0.0413 0.036 Uiso 1 1 calc R . .
H30B H -0.0278 0.3621 -0.0703 0.036 Uiso 1 1 calc R . .
C31 C 0.1273(4) 0.37059(19) -0.0308(3) 0.0313(11) Uani 1 1 d . . .
C32 C 0.1810(4) 0.3240(2) -0.0902(4) 0.0477(14) Uani 1 1 d . . .
H32A H 0.2357 0.3425 -0.1236 0.057 Uiso 1 1 calc R . .
H32B H 0.2126 0.2953 -0.0454 0.057 Uiso 1 1 calc R . .
C33 C 0.1233(4) 0.4294(2) -0.0822(4) 0.0589(16) Uani 1 1 d . . .
H33A H 0.1920 0.4414 -0.0945 0.088 Uiso 1 1 calc R . .
H33B H 0.0928 0.4579 -0.0416 0.088 Uiso 1 1 calc R . .
H33C H 0.0826 0.4261 -0.1432 0.088 Uiso 1 1 calc R . .
C34 C 0.1927(4) 0.3753(3) 0.0653(4) 0.0622(17) Uani 1 1 d . . .
H34A H 0.1948 0.3381 0.0977 0.093 Uiso 1 1 calc R . .
H34B H 0.1633 0.4040 0.1063 0.093 Uiso 1 1 calc R . .
H34C H 0.2615 0.3869 0.0524 0.093 Uiso 1 1 calc R . .
N1 N -0.8325(3) 0.37502(17) -0.4187(3) 0.0375(10) Uani 1 1 d . . .
N2 N -0.5197(3) 0.20938(15) -0.0281(3) 0.0322(9) Uani 1 1 d . . .
H2A H -0.4778 0.1819 -0.0001 0.039 Uiso 1 1 calc R . .
H2B H -0.5546 0.2262 0.0189 0.039 Uiso 1 1 calc R . .
N3 N -0.4137(3) 0.21070(15) -0.2004(2) 0.0284(9) Uani 1 1 d . . .
H3A H -0.4555 0.2203 -0.2531 0.034 Uiso 1 1 calc R . .
H3B H -0.3484 0.2142 -0.2176 0.034 Uiso 1 1 calc R . .
N4 N -0.4493(3) 0.32632(14) 0.0196(2) 0.0247(8) Uani 1 1 d . . .
H4A H -0.5077 0.3172 0.0477 0.030 Uiso 1 1 calc R . .
H4B H -0.3966 0.3195 0.0642 0.030 Uiso 1 1 calc R . .
N5 N -0.3392(3) 0.32402(14) -0.1590(2) 0.0258(8) Uani 1 1 d . . .
H5A H -0.2748 0.3159 -0.1345 0.031 Uiso 1 1 calc R . .
H5B H -0.3422 0.3144 -0.2229 0.031 Uiso 1 1 calc R . .
N6 N -0.0667(2) 0.17659(14) -0.0342(2) 0.0255(8) Uani 1 1 d . . .
H6A H -0.0641 0.1853 0.0300 0.031 Uiso 1 1 calc R . .
H6B H -0.1311 0.1849 -0.0588 0.031 Uiso 1 1 calc R . .
N7 N 0.0473(3) 0.17683(14) -0.2115(2) 0.0253(8) Uani 1 1 d . . .
H7A H -0.0044 0.1840 -0.2571 0.030 Uiso 1 1 calc R . .
H7B H 0.1065 0.1862 -0.2380 0.030 Uiso 1 1 calc R . .
N8 N 0.0058(3) 0.28977(15) 0.0103(2) 0.0269(8) Uani 1 1 d . . .
H8A H -0.0583 0.2840 0.0293 0.032 Uiso 1 1 calc R . .
H8B H 0.0500 0.2814 0.0619 0.032 Uiso 1 1 calc R . .
N9 N 0.1133(3) 0.29415(17) -0.1615(3) 0.0402(10) Uani 1 1 d . . .
H9A H 0.1508 0.2776 -0.2069 0.048 Uiso 1 1 calc R . .
H9B H 0.0701 0.3202 -0.1919 0.048 Uiso 1 1 calc R . .
N10 N 0.4216(3) 0.12285(17) 0.2270(3) 0.0385(10) Uani 1 1 d . . .
O1 O -0.5762(2) 0.32046(13) -0.1773(2) 0.0339(8) Uani 1 1 d . . .
O2 O -0.5692(2) 0.27867(14) -0.3237(2) 0.0408(9) Uani 1 1 d . . .
O3 O -0.7649(3) 0.26227(13) -0.4920(2) 0.0404(9) Uani 1 1 d . . .
O4 O -0.8059(2) 0.24163(12) -0.3394(2) 0.0324(8) Uani 1 1 d . . .
O5 O 0.1695(2) 0.18321(14) -0.0146(2) 0.0348(8) Uani 1 1 d . . .
O6 O 0.1667(2) 0.22631(14) 0.1318(2) 0.0380(8) Uani 1 1 d . . .
O7 O 0.4032(2) 0.25795(13) 0.1509(2) 0.0344(8) Uani 1 1 d . . .
O8 O 0.3617(2) 0.23783(15) 0.3024(2) 0.0408(9) Uani 1 1 d . . .
Cu1 Cu -0.43517(4) 0.27025(2) -0.09362(3) 0.02207(16) Uani 1 1 d . . .
Cu2 Cu 0.03009(4) 0.23168(2) -0.09743(3) 0.02246(16) 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
C1 0.020(2) 0.028(2) 0.029(3) 0.000(2) 0.0043(19) -0.0045(19)
C2 0.021(2) 0.026(2) 0.020(2) -0.0001(18) 0.0011(18) -0.0011(18)
C3 0.023(2) 0.026(2) 0.022(2) 0.0001(19) -0.0002(18) -0.0024(19)
C4 0.049(3) 0.040(3) 0.056(3) 0.006(3) -0.008(3) 0.020(3)
C5 0.054(3) 0.022(3) 0.053(3) -0.003(2) -0.005(3) 0.003(2)
C6 0.040(3) 0.031(3) 0.033(3) -0.003(2) -0.005(2) -0.003(2)
C7 0.017(2) 0.034(3) 0.024(2) -0.005(2) -0.0009(18) -0.0009(19)
C8 0.030(3) 0.040(3) 0.037(3) 0.001(2) 0.010(2) -0.004(2)
C9 0.030(3) 0.027(2) 0.025(2) -0.003(2) 0.0028(19) -0.006(2)
C10 0.044(3) 0.035(3) 0.040(3) -0.006(2) 0.013(2) 0.002(2)
C11 0.065(4) 0.040(3) 0.056(3) 0.004(3) 0.005(3) 0.000(3)
C12 0.058(4) 0.085(5) 0.041(3) -0.007(3) -0.016(3) -0.017(3)
C13 0.036(3) 0.028(3) 0.024(2) -0.001(2) 0.004(2) 0.011(2)
C14 0.030(3) 0.020(2) 0.035(3) -0.004(2) 0.003(2) -0.004(2)
C15 0.036(3) 0.029(3) 0.031(3) 0.006(2) 0.008(2) -0.001(2)
C16 0.037(3) 0.054(4) 0.055(3) -0.001(3) -0.012(3) -0.008(3)
C17 0.061(4) 0.029(3) 0.057(4) -0.002(2) 0.012(3) -0.002(2)
C18 0.018(2) 0.032(3) 0.022(2) -0.001(2) 0.0024(18) -0.0046(19)
C19 0.022(2) 0.028(3) 0.018(2) -0.0025(18) 0.0029(18) -0.0015(18)
C20 0.030(3) 0.032(3) 0.034(3) -0.007(2) -0.001(2) -0.006(2)
C21 0.059(4) 0.023(3) 0.049(3) -0.004(2) 0.003(3) 0.003(2)
C22 0.053(4) 0.046(3) 0.044(3) 0.002(3) -0.010(3) 0.019(3)
C23 0.020(2) 0.029(2) 0.020(2) -0.0033(19) 0.0015(18) 0.0014(19)
C24 0.021(2) 0.031(3) 0.025(2) -0.002(2) -0.0029(18) -0.0080(19)
C25 0.035(3) 0.030(3) 0.024(2) -0.003(2) 0.005(2) 0.007(2)
C26 0.033(3) 0.020(2) 0.027(2) -0.0010(19) -0.0048(19) 0.002(2)
C27 0.035(3) 0.027(3) 0.031(3) 0.007(2) 0.004(2) -0.001(2)
C28 0.038(3) 0.050(3) 0.051(3) -0.005(3) -0.015(3) -0.008(2)
C29 0.063(4) 0.028(3) 0.049(3) -0.001(2) 0.002(3) 0.000(2)
C30 0.036(3) 0.028(3) 0.028(3) -0.002(2) 0.010(2) 0.000(2)
C31 0.041(3) 0.032(3) 0.021(2) -0.002(2) 0.001(2) -0.009(2)
C32 0.035(3) 0.062(4) 0.048(3) -0.007(3) 0.016(2) -0.015(3)
C33 0.067(4) 0.052(4) 0.057(4) 0.014(3) -0.003(3) -0.019(3)
C34 0.064(4) 0.072(4) 0.048(3) 0.004(3) -0.015(3) -0.025(3)
N1 0.036(2) 0.037(3) 0.037(2) -0.0019(19) -0.0124(18) 0.0107(19)
N2 0.043(2) 0.029(2) 0.027(2) -0.0069(17) 0.0155(18) -0.0081(17)
N3 0.031(2) 0.027(2) 0.029(2) -0.0019(16) 0.0130(17) -0.0010(16)
N4 0.030(2) 0.026(2) 0.0179(19) 0.0016(15) 0.0019(15) 0.0003(16)
N5 0.027(2) 0.028(2) 0.0235(19) -0.0011(16) 0.0061(15) -0.0008(16)
N6 0.026(2) 0.028(2) 0.0228(19) 0.0005(16) 0.0044(15) -0.0004(16)
N7 0.027(2) 0.030(2) 0.0197(19) 0.0019(16) 0.0041(15) 0.0013(16)
N8 0.028(2) 0.033(2) 0.0206(19) 0.0023(16) 0.0089(16) -0.0029(16)
N9 0.053(3) 0.043(2) 0.027(2) -0.0086(19) 0.0223(19) -0.013(2)
N10 0.039(2) 0.039(3) 0.036(2) -0.006(2) -0.0062(19) 0.011(2)
O1 0.0316(18) 0.047(2) 0.0220(17) -0.0065(15) -0.0083(13) 0.0103(15)
O2 0.043(2) 0.053(2) 0.0262(17) -0.0022(16) 0.0053(15) 0.0244(17)
O3 0.056(2) 0.038(2) 0.0285(18) -0.0125(15) 0.0099(16) -0.0225(16)
O4 0.042(2) 0.0268(18) 0.0300(17) -0.0014(14) 0.0126(15) -0.0090(14)
O5 0.0285(18) 0.052(2) 0.0224(17) -0.0058(15) -0.0087(13) 0.0076(15)
O6 0.041(2) 0.049(2) 0.0237(17) -0.0069(15) -0.0001(14) 0.0185(16)
O7 0.044(2) 0.0358(19) 0.0250(17) -0.0048(14) 0.0132(14) -0.0096(15)
O8 0.045(2) 0.064(2) 0.0153(16) -0.0142(15) 0.0133(14) -0.0123(17)
Cu1 0.0283(3) 0.0213(3) 0.0175(3) -0.0020(2) 0.0079(2) -0.0023(2)
Cu2 0.0270(3) 0.0244(3) 0.0167(3) -0.0004(2) 0.0069(2) -0.0018(2)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O2 1.242(5) . ?
C1 O1 1.251(5) . ?
C1 C2 1.508(6) . ?
C2 C6 1.378(6) . ?
C2 C3 1.398(5) . ?
C3 N1 1.341(5) . ?
C3 C7 1.513(6) . ?
C4 N1 1.339(6) . ?
C4 C5 1.360(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O4 1.249(5) . ?
C7 O3 1.252(5) . ?
C8 N2 1.480(5) . ?
C8 C9 1.524(6) . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
C9 C10 1.520(6) . ?
C9 C12 1.523(6) . ?
C9 C11 1.527(6) . ?
C10 N3 1.456(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N4 1.472(5) . ?
C13 C14 1.518(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C16 1.519(6) . ?
C14 C15 1.529(6) . ?
C14 C17 1.533(6) . ?
C15 N5 1.476(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O6 1.238(5) . ?
C18 O5 1.255(5) . ?
C18 C19 1.515(6) . ?
C19 C20 1.380(6) . ?
C19 C23 1.401(5) . ?
C20 C21 1.379(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(6) . ?
C21 H21 0.9300 . ?
C22 N10 1.334(6) . ?
C22 H22 0.9300 . ?
C23 N10 1.333(5) . ?
C23 C24 1.517(6) . ?
C24 O7 1.253(5) . ?
C24 O8 1.258(5) . ?
C25 N7 1.482(5) . ?
C25 C26 1.525(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C28 1.516(6) . ?
C26 C27 1.519(6) . ?
C26 C29 1.525(6) . ?
C27 N6 1.483(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N8 1.485(5) . ?
C30 C31 1.530(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C33 1.518(6) . ?
C31 C34 1.520(6) . ?
C31 C32 1.539(6) . ?
C32 N9 1.440(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N2 Cu1 2.022(3) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 Cu1 2.032(3) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 Cu1 2.030(3) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 Cu1 2.007(3) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 Cu2 2.018(3) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
N7 Cu2 2.029(3) . ?
N7 H7A 0.9000 . ?
N7 H7B 0.9000 . ?
N8 Cu2 2.027(3) . ?
N8 H8A 0.9000 . ?
N8 H8B 0.9000 . ?
N9 Cu2 2.028(4) . ?
N9 H9A 0.9000 . ?
N9 H9B 0.9000 . ?
O1 Cu1 2.388(3) . ?
O5 Cu2 2.348(3) . ?

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 C1 O1 126.8(4) . . ?
O2 C1 C2 116.4(4) . . ?
O1 C1 C2 116.8(4) . . ?
C6 C2 C3 117.7(4) . . ?
C6 C2 C1 120.9(4) . . ?
C3 C2 C1 121.4(4) . . ?
N1 C3 C2 122.9(4) . . ?
N1 C3 C7 114.7(4) . . ?
C2 C3 C7 122.4(4) . . ?
N1 C4 C5 124.2(4) . . ?
N1 C4 H4 117.9 . . ?
C5 C4 H4 117.9 . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C2 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C2 C6 H6 120.1 . . ?
O4 C7 O3 127.4(4) . . ?
O4 C7 C3 116.6(4) . . ?
O3 C7 C3 115.9(4) . . ?
N2 C8 C9 112.6(4) . . ?
N2 C8 H8C 109.1 . . ?
C9 C8 H8C 109.1 . . ?
N2 C8 H8D 109.1 . . ?
C9 C8 H8D 109.1 . . ?
H8C C8 H8D 107.8 . . ?
C10 C9 C12 112.7(4) . . ?
C10 C9 C8 111.5(3) . . ?
C12 C9 C8 107.3(4) . . ?
C10 C9 C11 107.2(4) . . ?
C12 C9 C11 108.9(4) . . ?
C8 C9 C11 109.3(4) . . ?
N3 C10 C9 114.5(4) . . ?
N3 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
N3 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 114.4(3) . . ?
N4 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N4 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C16 111.3(4) . . ?
C13 C14 C15 111.5(3) . . ?
C16 C14 C15 111.1(4) . . ?
C13 C14 C17 107.2(4) . . ?
C16 C14 C17 109.3(4) . . ?
C15 C14 C17 106.3(4) . . ?
N5 C15 C14 114.9(3) . . ?
N5 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
N5 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 O5 127.5(4) . . ?
O6 C18 C19 116.8(4) . . ?
O5 C18 C19 115.7(4) . . ?
C20 C19 C23 117.5(4) . . ?
C20 C19 C18 121.0(4) . . ?
C23 C19 C18 121.4(4) . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 118.5(4) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
N10 C22 C21 123.9(4) . . ?
N10 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
N10 C23 C19 123.4(4) . . ?
N10 C23 C24 114.6(4) . . ?
C19 C23 C24 122.0(4) . . ?
O7 C24 O8 125.1(4) . . ?
O7 C24 C23 116.8(4) . . ?
O8 C24 C23 118.1(4) . . ?
N7 C25 C26 114.4(3) . . ?
N7 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
N7 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C28 C26 C27 111.0(4) . . ?
C28 C26 C29 109.6(4) . . ?
C27 C26 C29 107.0(3) . . ?
C28 C26 C25 110.9(4) . . ?
C27 C26 C25 111.3(3) . . ?
C29 C26 C25 106.9(4) . . ?
N6 C27 C26 114.9(3) . . ?
N6 C27 H27A 108.6 . . ?
C26 C27 H27A 108.6 . . ?
N6 C27 H27B 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C30 C31 113.4(4) . . ?
N8 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
N8 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C33 C31 C34 109.7(4) . . ?
C33 C31 C30 108.0(4) . . ?
C34 C31 C30 110.7(4) . . ?
C33 C31 C32 111.7(4) . . ?
C34 C31 C32 105.1(4) . . ?
C30 C31 C32 111.6(4) . . ?
N9 C32 C31 114.1(4) . . ?
N9 C32 H32A 108.7 . . ?
C31 C32 H32A 108.7 . . ?
N9 C32 H32B 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 N1 C3 116.9(4) . . ?
C8 N2 Cu1 109.1(3) . . ?
C8 N2 H2A 109.9 . . ?
Cu1 N2 H2A 109.9 . . ?
C8 N2 H2B 109.9 . . ?
Cu1 N2 H2B 109.9 . . ?
H2A N2 H2B 108.3 . . ?
C10 N3 Cu1 117.5(3) . . ?
C10 N3 H3A 107.9 . . ?
Cu1 N3 H3A 107.9 . . ?
C10 N3 H3B 107.9 . . ?
Cu1 N3 H3B 107.9 . . ?
H3A N3 H3B 107.2 . . ?
C13 N4 Cu1 118.3(2) . . ?
C13 N4 H4A 107.7 . . ?
Cu1 N4 H4A 107.7 . . ?
C13 N4 H4B 107.7 . . ?
Cu1 N4 H4B 107.7 . . ?
H4A N4 H4B 107.1 . . ?
C15 N5 Cu1 120.1(3) . . ?
C15 N5 H5A 107.3 . . ?
Cu1 N5 H5A 107.3 . . ?
C15 N5 H5B 107.3 . . ?
Cu1 N5 H5B 107.3 . . ?
H5A N5 H5B 106.9 . . ?
C27 N6 Cu2 120.1(3) . . ?
C27 N6 H6A 107.3 . . ?
Cu2 N6 H6A 107.3 . . ?
C27 N6 H6B 107.3 . . ?
Cu2 N6 H6B 107.3 . . ?
H6A N6 H6B 106.9 . . ?
C25 N7 Cu2 118.0(2) . . ?
C25 N7 H7A 107.8 . . ?
Cu2 N7 H7A 107.8 . . ?
C25 N7 H7B 107.8 . . ?
Cu2 N7 H7B 107.8 . . ?
H7A N7 H7B 107.1 . . ?
C30 N8 Cu2 117.5(3) . . ?
C30 N8 H8A 107.9 . . ?
Cu2 N8 H8A 107.9 . . ?
C30 N8 H8B 107.9 . . ?
Cu2 N8 H8B 107.9 . . ?
H8A N8 H8B 107.2 . . ?
C32 N9 Cu2 111.1(3) . . ?
C32 N9 H9A 109.4 . . ?
Cu2 N9 H9A 109.4 . . ?
C32 N9 H9B 109.4 . . ?
Cu2 N9 H9B 109.4 . . ?
H9A N9 H9B 108.0 . . ?
C23 N10 C22 117.1(4) . . ?
C1 O1 Cu1 124.7(3) . . ?
C18 O5 Cu2 125.2(3) . . ?
N5 Cu1 N2 173.74(15) . . ?
N5 Cu1 N4 92.61(14) . . ?
N2 Cu1 N4 90.90(14) . . ?
N5 Cu1 N3 88.23(14) . . ?
N2 Cu1 N3 87.90(14) . . ?
N4 Cu1 N3 175.81(14) . . ?
N5 Cu1 O1 88.35(12) . . ?
N2 Cu1 O1 96.98(14) . . ?
N4 Cu1 O1 87.44(12) . . ?
N3 Cu1 O1 96.69(12) . . ?
N6 Cu2 N8 87.93(13) . . ?
N6 Cu2 N9 173.08(15) . . ?
N8 Cu2 N9 88.14(14) . . ?
N6 Cu2 N7 92.83(14) . . ?
N8 Cu2 N7 175.95(14) . . ?
N9 Cu2 N7 90.70(14) . . ?
N6 Cu2 O5 88.91(12) . . ?
N8 Cu2 O5 96.43(12) . . ?
N9 Cu2 O5 97.20(14) . . ?
N7 Cu2 O5 87.56(12) . . ?

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
O2 C1 C2 C6 -136.9(4) . . . . ?
O1 C1 C2 C6 42.2(6) . . . . ?
O2 C1 C2 C3 40.9(6) . . . . ?
O1 C1 C2 C3 -140.0(4) . . . . ?
C6 C2 C3 N1 0.0(6) . . . . ?
C1 C2 C3 N1 -177.8(4) . . . . ?
C6 C2 C3 C7 -176.5(4) . . . . ?
C1 C2 C3 C7 5.6(6) . . . . ?
N1 C4 C5 C6 0.2(8) . . . . ?
C4 C5 C6 C2 0.8(8) . . . . ?
C3 C2 C6 C5 -0.9(7) . . . . ?
C1 C2 C6 C5 177.0(4) . . . . ?
N1 C3 C7 O4 -109.6(4) . . . . ?
C2 C3 C7 O4 67.3(5) . . . . ?
N1 C3 C7 O3 67.3(5) . . . . ?
C2 C3 C7 O3 -115.9(5) . . . . ?
N2 C8 C9 C10 -35.1(5) . . . . ?
N2 C8 C9 C12 -158.9(4) . . . . ?
N2 C8 C9 C11 83.2(4) . . . . ?
C12 C9 C10 N3 80.7(5) . . . . ?
C8 C9 C10 N3 -40.0(5) . . . . ?
C11 C9 C10 N3 -159.6(4) . . . . ?
N4 C13 C14 C16 -57.4(5) . . . . ?
N4 C13 C14 C15 67.3(5) . . . . ?
N4 C13 C14 C17 -176.8(4) . . . . ?
C13 C14 C15 N5 -64.4(5) . . . . ?
C16 C14 C15 N5 60.4(5) . . . . ?
C17 C14 C15 N5 179.1(4) . . . . ?
O6 C18 C19 C20 137.0(4) . . . . ?
O5 C18 C19 C20 -41.7(6) . . . . ?
O6 C18 C19 C23 -40.0(6) . . . . ?
O5 C18 C19 C23 141.2(4) . . . . ?
C23 C19 C20 C21 1.3(6) . . . . ?
C18 C19 C20 C21 -175.8(4) . . . . ?
C19 C20 C21 C22 -1.3(7) . . . . ?
C20 C21 C22 N10 0.1(8) . . . . ?
C20 C19 C23 N10 -0.2(6) . . . . ?
C18 C19 C23 N10 176.9(4) . . . . ?
C20 C19 C23 C24 178.5(4) . . . . ?
C18 C19 C23 C24 -4.4(6) . . . . ?
N10 C23 C24 O7 111.3(4) . . . . ?
C19 C23 C24 O7 -67.5(5) . . . . ?
N10 C23 C24 O8 -66.0(5) . . . . ?
C19 C23 C24 O8 115.2(5) . . . . ?
N7 C25 C26 C28 55.9(5) . . . . ?
N7 C25 C26 C27 -68.2(4) . . . . ?
N7 C25 C26 C29 175.3(3) . . . . ?
C28 C26 C27 N6 -59.0(5) . . . . ?
C29 C26 C27 N6 -178.6(4) . . . . ?
C25 C26 C27 N6 65.0(5) . . . . ?
N8 C30 C31 C33 163.2(4) . . . . ?
N8 C30 C31 C34 -76.7(5) . . . . ?
N8 C30 C31 C32 40.0(5) . . . . ?
C33 C31 C32 N9 -86.9(5) . . . . ?
C34 C31 C32 N9 154.2(4) . . . . ?
C30 C31 C32 N9 34.1(5) . . . . ?
C5 C4 N1 C3 -1.0(8) . . . . ?
C2 C3 N1 C4 0.9(7) . . . . ?
C7 C3 N1 C4 177.7(4) . . . . ?
C9 C8 N2 Cu1 81.3(4) . . . . ?
C9 C10 N3 Cu1 65.7(5) . . . . ?
C14 C13 N4 Cu1 -57.5(4) . . . . ?
C14 C15 N5 Cu1 53.1(5) . . . . ?
C26 C27 N6 Cu2 -52.8(4) . . . . ?
C26 C25 N7 Cu2 57.5(4) . . . . ?
C31 C30 N8 Cu2 -66.7(4) . . . . ?
C31 C32 N9 Cu2 -79.0(4) . . . . ?
C19 C23 N10 C22 -0.9(7) . . . . ?
C24 C23 N10 C22 -179.7(4) . . . . ?
C21 C22 N10 C23 1.0(8) . . . . ?
O2 C1 O1 Cu1 8.1(6) . . . . ?
C2 C1 O1 Cu1 -170.9(3) . . . . ?
O6 C18 O5 Cu2 -10.6(6) . . . . ?
C19 C18 O5 Cu2 167.9(2) . . . . ?
C15 N5 Cu1 N2 -159.1(12) . . . . ?
C15 N5 Cu1 N4 -35.0(3) . . . . ?
C15 N5 Cu1 N3 149.1(3) . . . . ?
C15 N5 Cu1 O1 52.4(3) . . . . ?
C8 N2 Cu1 N5 -98.3(13) . . . . ?
C8 N2 Cu1 N4 137.5(3) . . . . ?
C8 N2 Cu1 N3 -46.5(3) . . . . ?
C8 N2 Cu1 O1 50.0(3) . . . . ?
C13 N4 Cu1 N5 36.7(3) . . . . ?
C13 N4 Cu1 N2 -148.4(3) . . . . ?
C13 N4 Cu1 N3 138.2(18) . . . . ?
C13 N4 Cu1 O1 -51.5(3) . . . . ?
C10 N3 Cu1 N5 156.2(3) . . . . ?
C10 N3 Cu1 N2 -18.9(3) . . . . ?
C10 N3 Cu1 N4 55(2) . . . . ?
C10 N3 Cu1 O1 -115.7(3) . . . . ?
C1 O1 Cu1 N5 74.7(3) . . . . ?
C1 O1 Cu1 N2 -102.0(3) . . . . ?
C1 O1 Cu1 N4 167.4(3) . . . . ?
C1 O1 Cu1 N3 -13.3(3) . . . . ?
C27 N6 Cu2 N8 -149.9(3) . . . . ?
C27 N6 Cu2 N9 154.7(11) . . . . ?
C27 N6 Cu2 N7 34.1(3) . . . . ?
C27 N6 Cu2 O5 -53.4(3) . . . . ?
C30 N8 Cu2 N6 -152.4(3) . . . . ?
C30 N8 Cu2 N9 21.9(3) . . . . ?
C30 N8 Cu2 N7 -51(2) . . . . ?
C30 N8 Cu2 O5 119.0(3) . . . . ?
C32 N9 Cu2 N6 99.2(12) . . . . ?
C32 N9 Cu2 N8 43.8(3) . . . . ?
C32 N9 Cu2 N7 -140.1(3) . . . . ?
C32 N9 Cu2 O5 -52.5(3) . . . . ?
C25 N7 Cu2 N6 -36.0(3) . . . . ?
C25 N7 Cu2 N8 -136.8(19) . . . . ?
C25 N7 Cu2 N9 149.9(3) . . . . ?
C25 N7 Cu2 O5 52.8(3) . . . . ?
C18 O5 Cu2 N6 -76.2(3) . . . . ?
C18 O5 Cu2 N8 11.6(3) . . . . ?
C18 O5 Cu2 N9 100.5(3) . . . . ?
C18 O5 Cu2 N7 -169.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8B O6 0.90 2.15 2.961(5) 150.3 .
N3 H3A O2 0.90 2.17 2.980(5) 149.6 .
N6 H6A O2 0.90 2.17 3.062(5) 169.8 4_666
N6 H6B O3 0.90 2.35 3.022(4) 130.9 4_666
N4 H4B O4 0.90 2.21 3.021(4) 150.0 4_666
N8 H8A O2 0.90 2.48 2.979(4) 115.1 4_666
N2 H2A N1 0.90 2.49 3.375(5) 166.6 4_666
N2 H2B O7 0.90 2.06 2.932(5) 163.4 1_455
N4 H4A O7 0.90 2.32 3.136(4) 150.1 1_455
C8 H8D O5 0.97 2.55 3.391(5) 145.3 1_455
N9 H9B N10 0.90 2.52 3.408(6) 168.2 4_565
N7 H7A O7 0.90 2.14 2.965(4) 151.9 4_565
N3 H3B O6 0.90 2.49 2.965(5) 113.3 4_565
N5 H5A O8 0.90 2.37 3.048(5) 132.1 4_565
N5 H5B O6 0.90 2.21 3.094(5) 167.8 4_565
N9 H9A O4 0.90 2.10 2.973(5) 161.9 1_655
N7 H7B O4 0.90 2.25 3.061(4) 150.3 1_655
C8 H8C O1 0.97 2.58 3.337(6) 134.6 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.972
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.112


data_2
_database_code_depnum_ccdc_archive 'CCDC 887871'
_audit_creation_date             2012-06-19
_audit_creation_method           
;
Olex2 1.1
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H50 Cu2 N10 O10'
_chemical_formula_weight         933.96

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.135
_cell_length_b                   13.601
_cell_length_c                   14.886
_cell_angle_alpha                90.00
_cell_angle_beta                 96.37
_cell_angle_gamma                90.00
_cell_volume                     2240.5
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3130
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      2.37

_exptl_crystal_description       ?
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21186
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         28.38
_reflns_number_total             5576
_reflns_number_gt                3561
_reflns_threshold_expression     >2\s(I)

_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'


_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^ > 2\s(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^)+(0.0566P)^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         5576
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1153
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.016
_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
O3 O 0.40300(16) 0.28350(14) 0.97825(12) 0.0393(4) Uani 1 1 d . . .
C6 C 0.7368(2) 0.5176(2) 0.94956(19) 0.0425(7) Uani 1 1 d . . .
H6 H 0.7967 0.5655 0.9569 0.051 Uiso 1 1 calc R . .
Cu1 Cu 0.56681(3) 0.67837(2) 0.87800(2) 0.03584(12) Uani 1 1 d . . .
N1 N 0.62829(18) 0.54174(16) 0.90926(14) 0.0336(5) Uani 1 1 d . . .
O1 O 0.41791(16) 0.60224(14) 0.83894(13) 0.0452(5) Uani 1 1 d . . .
O2 O 0.33698(18) 0.45285(15) 0.84128(14) 0.0558(6) Uani 1 1 d . . .
N4 N 0.4757(2) 0.80181(17) 0.85102(16) 0.0432(6) Uani 1 1 d . . .
N2 N 0.7257(2) 0.72895(17) 0.84961(15) 0.0404(5) Uani 1 1 d . . .
O4 O 0.45866(18) 0.24685(15) 0.84401(13) 0.0517(5) Uani 1 1 d . . .
C13 C 0.7936(3) 0.7995(2) 0.8990(2) 0.0500(8) Uani 1 1 d . . .
H13 H 0.7738 0.8282 0.9521 0.060 Uiso 1 1 calc R . .
C7 C 0.4642(2) 0.29663(19) 0.91459(18) 0.0343(6) Uani 1 1 d . . .
N3 N 0.8848(2) 0.7630(2) 0.78349(18) 0.0513(7) Uani 1 1 d . . .
C5 C 0.5414(2) 0.4721(2) 0.89801(16) 0.0312(6) Uani 1 1 d . . .
N5 N 0.3495(3) 0.9084(2) 0.7859(2) 0.0540(7) Uani 1 1 d . . .
C1 C 0.4219(2) 0.5098(2) 0.85545(17) 0.0374(6) Uani 1 1 d . . .
C11 C 0.8926(3) 0.8203(2) 0.8584(2) 0.0565(8) Uani 1 1 d . . .
C14 C 0.4128(3) 0.8268(2) 0.7737(2) 0.0491(7) Uani 1 1 d . . .
C19 C 0.4476(3) 0.8708(2) 0.9135(2) 0.0447(7) Uani 1 1 d . . .
H19 H 0.4785 0.8713 0.9741 0.054 Uiso 1 1 calc R . .
C3 C 0.5613(2) 0.37597(19) 0.92622(16) 0.0328(6) Uani 1 1 d . . .
C2 C 0.7632(2) 0.4243(2) 0.9806(2) 0.0467(7) Uani 1 1 d . . .
H2 H 0.8396 0.4095 1.0092 0.056 Uiso 1 1 calc R . .
C17 C 0.3688(3) 0.9371(2) 0.8738(2) 0.0474(7) Uani 1 1 d . . .
C10 C 0.7853(3) 0.7089(2) 0.78001(19) 0.0440(7) Uani 1 1 d . . .
C4 C 0.6753(2) 0.3529(2) 0.96892(19) 0.0415(7) Uani 1 1 d . . .
H4 H 0.6920 0.2893 0.9896 0.050 Uiso 1 1 calc R . .
O5 O 0.3305(3) 0.1741(4) 0.6796(2) 0.1267(14) Uani 1 1 d G . .
H5A H 0.2684 0.1374 0.6753 0.190 Uiso 1 1 d G . .
H5B H 0.3543 0.2090 0.7254 0.190 Uiso 1 1 d G . .
C9 C 0.7501(4) 0.6343(3) 0.7091(2) 0.0748(11) Uani 1 1 d . . .
H9A H 0.7428 0.6662 0.6505 0.090 Uiso 1 1 calc R . .
H9B H 0.6712 0.6083 0.7183 0.090 Uiso 1 1 calc R . .
C18 C 0.3087(3) 1.0242(2) 0.9093(3) 0.0685(10) Uani 1 1 d . . .
H18A H 0.3451 1.0831 0.8894 0.103 Uiso 1 1 calc R . .
H18B H 0.3178 1.0222 0.9742 0.103 Uiso 1 1 calc R . .
H18C H 0.2243 1.0235 0.8873 0.103 Uiso 1 1 calc R . .
C15 C 0.4093(4) 0.7756(3) 0.6849(2) 0.0704(10) Uani 1 1 d . . .
H15A H 0.4416 0.7098 0.6945 0.084 Uiso 1 1 calc R . .
H15B H 0.3260 0.7699 0.6584 0.084 Uiso 1 1 calc R . .
C12 C 0.9953(4) 0.8893(3) 0.8835(3) 0.1054(17) Uani 1 1 d . . .
H12A H 0.9925 0.9419 0.8402 0.158 Uiso 1 1 calc R . .
H12B H 1.0704 0.8545 0.8837 0.158 Uiso 1 1 calc R . .
H12C H 0.9891 0.9158 0.9425 0.158 Uiso 1 1 calc R . .
C16 C 0.4794(6) 0.8284(4) 0.6216(3) 0.124(2) Uani 1 1 d . . .
H16A H 0.5639 0.8243 0.6425 0.187 Uiso 1 1 calc R . .
H16B H 0.4551 0.8962 0.6184 0.187 Uiso 1 1 calc R . .
H16C H 0.4647 0.7992 0.5627 0.187 Uiso 1 1 calc R . .
C8 C 0.8372(5) 0.5501(4) 0.7080(4) 0.128(2) Uani 1 1 d . . .
H8A H 0.8417 0.5156 0.7645 0.192 Uiso 1 1 calc R . .
H8B H 0.9157 0.5750 0.6991 0.192 Uiso 1 1 calc R . .
H8C H 0.8099 0.5061 0.6596 0.192 Uiso 1 1 calc R . .
H3 H 0.935(3) 0.760(3) 0.750(2) 0.061(10) Uiso 1 1 d . . .
H5 H 0.304(3) 0.933(3) 0.742(2) 0.074(12) Uiso 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
O3 0.0407(10) 0.0441(11) 0.0343(10) 0.0008(9) 0.0098(8) -0.0030(8)
C6 0.0304(13) 0.0486(18) 0.0484(17) -0.0041(14) 0.0038(12) -0.0058(12)
Cu1 0.03480(18) 0.0358(2) 0.0373(2) 0.00394(15) 0.00573(13) 0.00007(14)
N1 0.0315(11) 0.0359(12) 0.0338(12) -0.0006(10) 0.0058(9) -0.0017(9)
O1 0.0383(10) 0.0415(12) 0.0538(12) 0.0083(10) -0.0041(9) 0.0006(9)
O2 0.0438(12) 0.0513(13) 0.0669(14) 0.0086(11) -0.0175(10) -0.0103(10)
N4 0.0454(14) 0.0380(14) 0.0455(14) 0.0038(11) 0.0015(11) 0.0040(10)
N2 0.0428(13) 0.0406(14) 0.0401(13) -0.0022(11) 0.0157(10) -0.0037(11)
O4 0.0593(13) 0.0545(13) 0.0447(12) -0.0188(10) 0.0214(10) -0.0178(11)
C13 0.0561(19) 0.0442(19) 0.0532(18) -0.0097(14) 0.0222(15) -0.0073(14)
C7 0.0332(13) 0.0346(15) 0.0353(15) 0.0014(12) 0.0048(11) 0.0009(11)
N3 0.0489(15) 0.0565(18) 0.0529(16) 0.0029(14) 0.0261(13) -0.0024(13)
C5 0.0320(13) 0.0371(15) 0.0253(13) -0.0015(11) 0.0070(10) -0.0005(11)
N5 0.0543(16) 0.0475(17) 0.0564(18) 0.0092(14) -0.0116(14) 0.0080(13)
C1 0.0372(14) 0.0434(17) 0.0307(14) 0.0007(12) -0.0006(11) -0.0024(12)
C11 0.0550(19) 0.0487(19) 0.069(2) -0.0097(17) 0.0231(16) -0.0134(15)
C14 0.0583(19) 0.0439(18) 0.0442(17) 0.0063(15) 0.0009(14) 0.0039(15)
C19 0.0483(17) 0.0392(17) 0.0445(17) 0.0001(14) -0.0037(13) -0.0021(13)
C3 0.0358(14) 0.0356(15) 0.0282(13) -0.0038(12) 0.0089(11) -0.0006(11)
C2 0.0297(14) 0.0505(19) 0.0585(19) 0.0005(15) -0.0010(13) 0.0051(13)
C17 0.0439(16) 0.0372(17) 0.059(2) 0.0020(15) -0.0026(14) -0.0024(13)
C10 0.0455(16) 0.0470(17) 0.0416(17) 0.0021(14) 0.0145(13) -0.0001(13)
C4 0.0406(15) 0.0394(16) 0.0446(16) 0.0026(13) 0.0054(12) 0.0070(12)
O5 0.077(2) 0.209(4) 0.096(2) -0.063(2) 0.0161(18) -0.060(2)
C9 0.085(3) 0.090(3) 0.052(2) -0.023(2) 0.0243(19) -0.019(2)
C18 0.069(2) 0.045(2) 0.091(3) -0.0051(19) 0.005(2) 0.0081(17)
C15 0.085(3) 0.072(3) 0.053(2) 0.0100(19) 0.0041(18) 0.008(2)
C12 0.088(3) 0.094(3) 0.142(4) -0.037(3) 0.049(3) -0.051(3)
C16 0.175(6) 0.122(5) 0.083(3) 0.001(3) 0.049(4) -0.022(4)
C8 0.149(5) 0.088(4) 0.155(5) -0.059(4) 0.055(4) -0.006(3)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
O3 C7 1.240(3) . ?
O3 Cu1 2.1912(18) 3_667 ?
C6 N1 1.329(3) . ?
C6 C2 1.371(4) . ?
Cu1 N4 1.979(2) . ?
Cu1 O1 1.9863(19) . ?
Cu1 N2 1.987(2) . ?
Cu1 N1 2.017(2) . ?
Cu1 O3 2.1912(18) 3_667 ?
N1 C5 1.351(3) . ?
O1 C1 1.281(3) . ?
O2 C1 1.223(3) . ?
N4 C14 1.324(4) . ?
N4 C19 1.381(4) . ?
N2 C10 1.319(3) . ?
N2 C13 1.382(4) . ?
O4 C7 1.246(3) . ?
C13 C11 1.345(4) . ?
C7 C3 1.524(4) . ?
N3 C10 1.326(4) . ?
N3 C11 1.355(4) . ?
C5 C3 1.383(4) . ?
C5 C1 1.499(4) . ?
N5 C14 1.339(4) . ?
N5 C17 1.359(4) . ?
C11 C12 1.494(5) . ?
C14 C15 1.490(5) . ?
C19 C17 1.348(4) . ?
C3 C4 1.391(4) . ?
C2 C4 1.376(4) . ?
C17 C18 1.487(4) . ?
C10 C9 1.486(4) . ?
C9 C8 1.501(6) . ?
C15 C16 1.475(6) . ?

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
C7 O3 Cu1 132.42(17) . 3_667 ?
N1 C6 C2 122.1(3) . . ?
N4 Cu1 O1 89.45(9) . . ?
N4 Cu1 N2 96.40(10) . . ?
O1 Cu1 N2 148.46(9) . . ?
N4 Cu1 N1 168.94(9) . . ?
O1 Cu1 N1 80.69(8) . . ?
N2 Cu1 N1 94.63(9) . . ?
N4 Cu1 O3 90.97(9) . 3_667 ?
O1 Cu1 O3 116.22(7) . 3_667 ?
N2 Cu1 O3 94.71(8) . 3_667 ?
N1 Cu1 O3 88.93(8) . 3_667 ?
C6 N1 C5 119.0(2) . . ?
C6 N1 Cu1 126.87(19) . . ?
C5 N1 Cu1 113.41(16) . . ?
C1 O1 Cu1 116.44(16) . . ?
C14 N4 C19 105.9(2) . . ?
C14 N4 Cu1 127.1(2) . . ?
C19 N4 Cu1 126.08(19) . . ?
C10 N2 C13 105.5(2) . . ?
C10 N2 Cu1 129.3(2) . . ?
C13 N2 Cu1 125.08(18) . . ?
C11 C13 N2 109.5(3) . . ?
O3 C7 O4 125.9(2) . . ?
O3 C7 C3 117.3(2) . . ?
O4 C7 C3 116.7(2) . . ?
C10 N3 C11 109.2(2) . . ?
N1 C5 C3 122.4(2) . . ?
N1 C5 C1 113.7(2) . . ?
C3 C5 C1 123.9(2) . . ?
C14 N5 C17 109.8(3) . . ?
O2 C1 O1 125.4(3) . . ?
O2 C1 C5 119.3(3) . . ?
O1 C1 C5 115.3(2) . . ?
C13 C11 N3 105.5(3) . . ?
C13 C11 C12 131.5(3) . . ?
N3 C11 C12 123.0(3) . . ?
N4 C14 N5 109.3(3) . . ?
N4 C14 C15 127.6(3) . . ?
N5 C14 C15 123.1(3) . . ?
C17 C19 N4 110.2(3) . . ?
C5 C3 C4 117.4(2) . . ?
C5 C3 C7 123.1(2) . . ?
C4 C3 C7 119.5(2) . . ?
C6 C2 C4 119.2(3) . . ?
C19 C17 N5 104.8(3) . . ?
C19 C17 C18 132.4(3) . . ?
N5 C17 C18 122.8(3) . . ?
N2 C10 N3 110.2(3) . . ?
N2 C10 C9 125.6(3) . . ?
N3 C10 C9 124.1(3) . . ?
C2 C4 C3 119.9(3) . . ?
C10 C9 C8 114.2(4) . . ?
C16 C15 C14 112.1(4) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O1 0.85 2.12 2.918(3) 157.1 2_546
O5 H5B O4 0.85 2.07 2.869(3) 157.0 .

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.062


data_3
_database_code_depnum_ccdc_archive 'CCDC 887872'
_audit_creation_date             2012-06-19
_audit_creation_method           
;
Olex2 1.1
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H23 Cd N5 O4'
_chemical_formula_sum            'C19 H23 Cd N5 O4'
_chemical_formula_weight         497.84

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   13.536
_cell_length_b                   9.938
_cell_length_c                   16.885
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2271.4
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2243
_cell_measurement_theta_max      21.05
_cell_measurement_theta_min      2.38

_exptl_crystal_description       ?
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15988
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_sigmaI/netI    0.1167
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         28.36
_reflns_number_total             5559
_reflns_number_gt                3117
_reflns_threshold_expression     >2\s(I)


_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_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^ > 2\s(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^)+(0.0743P)^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_abs_structure_Flack   -0.07(5)
_refine_ls_number_reflns         5559
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_restrained_S_all      0.822
_refine_ls_shift/su_max          0.019
_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
Cd1 Cd 0.79461(3) 0.51728(4) 0.53507(3) 0.04468(16) Uani 1 1 d . . .
O3 O 0.9530(3) 0.5130(4) 0.4867(3) 0.0568(13) Uani 1 1 d . . .
N2 N 0.7635(4) 0.3102(5) 0.4857(4) 0.0484(16) Uani 1 1 d . . .
N1 N 0.8612(4) 0.7331(5) 0.5486(4) 0.0474(15) Uani 1 1 d . . .
O4 O 1.0970(4) 0.6150(5) 0.4977(4) 0.074(2) Uani 1 1 d . . .
N3 N 0.7029(5) 0.1102(5) 0.4655(4) 0.0664(16) Uani 1 1 d . . .
H3 H 0.6646 0.0416 0.4698 0.080 Uiso 1 1 calc R . .
C5 C 0.9567(5) 0.7421(6) 0.5269(4) 0.0394(16) Uani 1 1 d . . .
C6 C 1.0058(5) 0.6114(6) 0.5010(4) 0.0480(19) Uani 1 1 d . . .
N4 N 0.8399(4) 0.4337(6) 0.6552(4) 0.0523(16) Uani 1 1 d . . .
C11 C 0.6936(6) 0.2253(6) 0.5058(5) 0.056(2) Uani 1 1 d . . .
N5 N 0.8547(5) 0.3631(7) 0.7774(4) 0.0655(18) Uani 1 1 d . . .
H5 H 0.8462 0.3563 0.8277 0.079 Uiso 1 1 calc R . .
C1 C 0.8151(5) 0.8410(7) 0.5767(5) 0.057(2) Uani 1 1 d . . .
H1 H 0.7487 0.8342 0.5902 0.068 Uiso 1 1 calc R . .
C17 C 0.8062(6) 0.4497(7) 0.7280(5) 0.0554(19) Uani 1 1 d . . .
C8 C 0.8197(6) 0.2434(7) 0.4299(5) 0.060(2) Uani 1 1 d . . .
H8 H 0.8752 0.2790 0.4050 0.072 Uiso 1 1 calc R . .
C12 C 0.6160(6) 0.2487(8) 0.5664(6) 0.070(3) Uani 1 1 d . . .
H12A H 0.5523 0.2257 0.5437 0.083 Uiso 1 1 calc R . .
H12B H 0.6148 0.3438 0.5793 0.083 Uiso 1 1 calc R . .
C14 C 0.9088(6) 0.3326(8) 0.6583(5) 0.062(2) Uani 1 1 d . . .
H14 H 0.9433 0.2990 0.6150 0.074 Uiso 1 1 calc R . .
C9 C 0.7829(7) 0.1192(7) 0.4165(5) 0.065(2) Uani 1 1 d . . .
C15 C 0.9189(6) 0.2893(9) 0.7331(6) 0.069(2) Uani 1 1 d . . .
C18 C 0.7311(7) 0.5473(10) 0.7542(6) 0.083(3) Uani 1 1 d . . .
H18A H 0.7206 0.6125 0.7123 0.100 Uiso 1 1 calc R . .
H18B H 0.7562 0.5953 0.8000 0.100 Uiso 1 1 calc R . .
C13 C 0.6301(7) 0.1691(9) 0.6419(6) 0.084(3) Uani 1 1 d . . .
H13A H 0.6302 0.0747 0.6299 0.126 Uiso 1 1 calc R . .
H13B H 0.5771 0.1887 0.6779 0.126 Uiso 1 1 calc R . .
H13C H 0.6919 0.1934 0.6658 0.126 Uiso 1 1 calc R . .
C10 C 0.8161(8) 0.0064(11) 0.3647(6) 0.117(4) Uani 1 1 d . . .
H10A H 0.8099 -0.0771 0.3929 0.176 Uiso 1 1 calc R . .
H10B H 0.8839 0.0201 0.3501 0.176 Uiso 1 1 calc R . .
H10C H 0.7759 0.0036 0.3179 0.176 Uiso 1 1 calc R . .
C19 C 0.6344(7) 0.4850(16) 0.7752(7) 0.135(5) Uani 1 1 d . . .
H19A H 0.6123 0.4293 0.7322 0.203 Uiso 1 1 calc R . .
H19B H 0.5866 0.5545 0.7848 0.203 Uiso 1 1 calc R . .
H19C H 0.6420 0.4312 0.8220 0.203 Uiso 1 1 calc R . .
C16 C 0.9838(9) 0.1853(12) 0.7683(6) 0.114(4) Uani 1 1 d . . .
H16A H 1.0389 0.2279 0.7939 0.172 Uiso 1 1 calc R . .
H16B H 1.0076 0.1266 0.7273 0.172 Uiso 1 1 calc R . .
H16C H 0.9472 0.1339 0.8064 0.172 Uiso 1 1 calc R . .
C4 C 1.0089(4) 0.8617(6) 0.5341(5) 0.0418(15) Uani 1 1 d . . .
C3 C 0.9610(5) 0.9719(7) 0.5644(5) 0.060(2) Uani 1 1 d . . .
H3A H 0.9945 1.0530 0.5701 0.072 Uiso 1 1 calc R . .
C2 C 0.8622(5) 0.9623(7) 0.5865(5) 0.064(2) Uani 1 1 d . . .
H2 H 0.8290 1.0361 0.6074 0.077 Uiso 1 1 calc R . .
O1 O 1.1328(4) 0.9023(5) 0.4376(3) 0.0528(13) Uani 1 1 d . . .
C7 C 1.1142(5) 0.8821(7) 0.5084(5) 0.0445(19) Uani 1 1 d . . .
O2 O 1.1780(3) 0.8900(5) 0.5626(3) 0.0578(14) 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
Cd1 0.0351(2) 0.0283(2) 0.0707(3) 0.0009(2) 0.0007(3) -0.0015(2)
O3 0.041(2) 0.029(2) 0.100(4) -0.015(3) 0.014(2) -0.005(2)
N2 0.045(3) 0.034(3) 0.066(4) 0.007(3) -0.002(3) -0.004(2)
N1 0.034(3) 0.030(3) 0.078(5) -0.003(3) 0.002(3) -0.002(2)
O4 0.032(3) 0.034(3) 0.155(6) -0.006(3) 0.013(3) 0.000(2)
N3 0.064(4) 0.036(3) 0.100(5) -0.006(4) -0.001(5) -0.012(3)
C5 0.031(3) 0.030(3) 0.057(5) -0.002(4) -0.001(4) 0.007(2)
C6 0.042(4) 0.029(3) 0.073(5) -0.001(3) 0.004(3) 0.005(3)
N4 0.044(3) 0.049(4) 0.064(4) 0.000(3) 0.004(3) 0.007(3)
C11 0.045(4) 0.028(3) 0.096(6) 0.004(3) -0.002(4) -0.003(3)
N5 0.078(5) 0.063(4) 0.056(4) 0.005(4) 0.000(4) 0.012(4)
C1 0.044(5) 0.041(4) 0.085(6) -0.008(4) 0.008(4) 0.003(3)
C17 0.056(5) 0.049(4) 0.062(5) -0.007(4) 0.001(4) 0.002(4)
C8 0.066(6) 0.044(4) 0.070(5) 0.004(4) 0.006(4) -0.004(4)
C12 0.043(5) 0.047(5) 0.118(8) 0.002(5) 0.003(5) -0.004(4)
C14 0.060(5) 0.052(5) 0.073(6) -0.009(4) -0.001(4) 0.019(4)
C9 0.072(6) 0.044(4) 0.080(6) -0.009(4) 0.002(5) -0.010(4)
C15 0.074(7) 0.072(6) 0.061(6) -0.003(5) -0.014(5) 0.020(5)
C18 0.085(7) 0.091(7) 0.073(6) -0.014(5) 0.004(5) 0.023(5)
C13 0.083(7) 0.063(6) 0.106(8) 0.006(6) 0.021(6) -0.005(5)
C10 0.144(10) 0.082(7) 0.127(9) -0.048(7) 0.030(7) -0.008(8)
C19 0.079(7) 0.178(14) 0.150(10) -0.060(12) 0.024(7) -0.011(9)
C16 0.162(11) 0.106(9) 0.074(8) -0.001(6) -0.025(7) 0.054(9)
C4 0.032(3) 0.030(3) 0.064(4) -0.003(4) -0.003(4) -0.001(2)
C3 0.046(4) 0.034(4) 0.099(6) -0.012(4) 0.001(4) -0.001(3)
C2 0.047(4) 0.030(4) 0.115(7) -0.015(4) 0.007(4) 0.009(3)
O1 0.043(3) 0.050(3) 0.066(4) 0.004(3) 0.001(2) -0.002(2)
C7 0.039(4) 0.030(4) 0.065(6) -0.002(4) 0.007(4) 0.002(3)
O2 0.039(3) 0.063(3) 0.072(4) -0.007(3) -0.006(2) -0.011(2)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
Cd1 N2 2.260(6) . ?
Cd1 N4 2.275(6) . ?
Cd1 O3 2.295(4) . ?
Cd1 N1 2.338(5) . ?
Cd1 O1 2.376(5) 3_466 ?
Cd1 O2 2.463(5) 3_466 ?
Cd1 C7 2.738(7) 3_466 ?
O3 C6 1.235(8) . ?
N2 C11 1.312(8) . ?
N2 C8 1.381(9) . ?
N1 C1 1.328(8) . ?
N1 C5 1.347(8) . ?
O4 C6 1.235(8) . ?
N3 C11 1.336(9) . ?
N3 C9 1.365(10) . ?
C5 C4 1.388(8) . ?
C5 C6 1.524(8) . ?
N4 C17 1.320(9) . ?
N4 C14 1.372(9) . ?
C11 C12 1.485(11) . ?
N5 C15 1.361(10) . ?
N5 C17 1.367(10) . ?
C1 C2 1.374(10) . ?
C17 C18 1.473(11) . ?
C8 C9 1.350(10) . ?
C12 C13 1.513(12) . ?
C14 C15 1.341(11) . ?
C9 C10 1.491(11) . ?
C15 C16 1.481(12) . ?
C18 C19 1.491(14) . ?
C4 C3 1.371(9) . ?
C4 C7 1.504(9) . ?
C3 C2 1.392(10) . ?
O1 C7 1.238(8) . ?
O1 Cd1 2.376(5) 3_566 ?
C7 O2 1.261(9) . ?
C7 Cd1 2.738(7) 3_566 ?
O2 Cd1 2.463(5) 3_566 ?

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
N2 Cd1 N4 92.7(2) . . ?
N2 Cd1 O3 91.48(18) . . ?
N4 Cd1 O3 93.40(19) . . ?
N2 Cd1 N1 160.6(2) . . ?
N4 Cd1 N1 98.3(2) . . ?
O3 Cd1 N1 72.03(17) . . ?
N2 Cd1 O1 101.90(19) . 3_466 ?
N4 Cd1 O1 101.4(2) . 3_466 ?
O3 Cd1 O1 159.45(17) . 3_466 ?
N1 Cd1 O1 91.59(17) . 3_466 ?
N2 Cd1 O2 88.49(18) . 3_466 ?
N4 Cd1 O2 155.00(19) . 3_466 ?
O3 Cd1 O2 111.55(17) . 3_466 ?
N1 Cd1 O2 88.25(19) . 3_466 ?
O1 Cd1 O2 54.11(17) 3_466 3_466 ?
N2 Cd1 C7 93.9(2) . 3_466 ?
N4 Cd1 C7 127.7(2) . 3_466 ?
O3 Cd1 C7 138.1(2) . 3_466 ?
N1 Cd1 C7 92.00(18) . 3_466 ?
O1 Cd1 C7 26.84(18) 3_466 3_466 ?
O2 Cd1 C7 27.41(19) 3_466 3_466 ?
C6 O3 Cd1 117.1(4) . . ?
C11 N2 C8 105.3(6) . . ?
C11 N2 Cd1 128.6(5) . . ?
C8 N2 Cd1 125.9(5) . . ?
C1 N1 C5 119.6(5) . . ?
C1 N1 Cd1 126.5(4) . . ?
C5 N1 Cd1 113.9(4) . . ?
C11 N3 C9 109.1(6) . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 C6 116.1(5) . . ?
C4 C5 C6 122.2(6) . . ?
O3 C6 O4 126.3(6) . . ?
O3 C6 C5 118.6(6) . . ?
O4 C6 C5 115.1(6) . . ?
C17 N4 C14 106.6(7) . . ?
C17 N4 Cd1 133.9(5) . . ?
C14 N4 Cd1 119.0(5) . . ?
N2 C11 N3 110.6(7) . . ?
N2 C11 C12 126.0(7) . . ?
N3 C11 C12 123.4(7) . . ?
C15 N5 C17 108.1(7) . . ?
N1 C1 C2 122.3(7) . . ?
N4 C17 N5 109.1(7) . . ?
N4 C17 C18 126.6(8) . . ?
N5 C17 C18 124.2(8) . . ?
C9 C8 N2 110.4(7) . . ?
C11 C12 C13 114.2(7) . . ?
C15 C14 N4 109.9(7) . . ?
C8 C9 N3 104.6(7) . . ?
C8 C9 C10 132.3(9) . . ?
N3 C9 C10 123.0(7) . . ?
C14 C15 N5 106.2(7) . . ?
C14 C15 C16 131.5(9) . . ?
N5 C15 C16 122.3(9) . . ?
C17 C18 C19 113.8(10) . . ?
C3 C4 C5 118.4(6) . . ?
C3 C4 C7 116.6(6) . . ?
C5 C4 C7 125.0(6) . . ?
C4 C3 C2 120.0(7) . . ?
C1 C2 C3 118.3(6) . . ?
C7 O1 Cd1 93.1(4) . 3_566 ?
O1 C7 O2 123.5(7) . . ?
O1 C7 C4 119.5(7) . . ?
O2 C7 C4 116.6(7) . . ?
O1 C7 Cd1 60.1(4) . 3_566 ?
O2 C7 Cd1 64.0(4) . 3_566 ?
C4 C7 Cd1 166.3(4) . 3_566 ?
C7 O2 Cd1 88.6(4) . 3_566 ?

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
N3 H3 O4 0.86 1.89 2.729(7) 166.2 3_456
N5 H5 O2 0.86 1.91 2.751(9) 165.3 4_746

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.094


data_4
_database_code_depnum_ccdc_archive 'CCDC 887873'
_audit_creation_date             2012-06-19
_audit_creation_method           
;
Olex2 1.1
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;

_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C16 H14 Ag2 N4 O8, C4 H16 Cu N4, 8(H2 O)'
_chemical_formula_sum            'C20 H46 Ag2 Cu N8 O16'
_chemical_formula_weight         933.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.396(5)
_cell_length_b                   6.654(5)
_cell_length_c                   23.775(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.26(3)
_cell_angle_gamma                90.00
_cell_volume                     3425.3
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      2.37
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?

_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.125
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14007
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         3.10
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2683
_reflns_number_total             4224
_reflns_threshold_expression     >2\s(I)

_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -2.426
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4224
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1206P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.2182
_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^ > 2\s(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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ag1 Ag 0.09710(2) 0.21628(9) 0.52415(2) 0.0460(2) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.75356(14) 0.7500 0.0345(3) Uani 1 2 d S . .
O8 O 0.0412(2) 0.7578(7) 0.8687(2) 0.0487(12) Uani 1 1 d . . .
O3 O -0.1226(2) 0.0961(6) 0.60634(17) 0.0431(10) Uani 1 1 d . . .
O4 O -0.12032(19) 0.4302(6) 0.61384(16) 0.0388(9) Uani 1 1 d . . .
O2 O 0.0101(2) 0.2431(7) 0.65944(19) 0.0489(12) Uani 1 1 d . . .
C2 C -0.0211(3) 0.2553(7) 0.5528(2) 0.0258(10) Uani 1 1 d . . .
C6 C -0.0442(3) 0.2762(8) 0.4495(3) 0.0353(12) Uani 1 1 d . . .
H6 H -0.0311 0.2730 0.4172 0.042 Uiso 1 1 calc R . .
O5 O 0.2102(2) 0.2036(8) 0.6822(2) 0.0624(15) Uani 1 1 d D . .
C4 C -0.1253(3) 0.3043(8) 0.4843(2) 0.0345(12) Uani 1 1 d . . .
H4 H -0.1670 0.3224 0.4767 0.041 Uiso 1 1 calc R . .
N2 N 0.1811(2) 0.1381(8) 0.5118(2) 0.0351(10) Uani 1 1 d . . .
H2A H 0.2027 0.0566 0.5428 0.042 Uiso 1 1 calc R . .
H2B H 0.1702 0.0642 0.4776 0.042 Uiso 1 1 calc R . .
N3 N 0.0639(2) 0.5489(9) 0.7529(2) 0.0462(13) Uani 1 1 d . . .
H3A H 0.0796 0.4919 0.7900 0.055 Uiso 1 1 calc R . .
H3B H 0.0468 0.4518 0.7253 0.055 Uiso 1 1 calc R . .
O1 O 0.0832(2) 0.2026(9) 0.6212(2) 0.0607(15) Uani 1 1 d . . .
N1 N -0.0006(2) 0.2537(6) 0.5069(2) 0.0296(10) Uani 1 1 d . . .
N4 N 0.0672(3) 0.9540(9) 0.7586(2) 0.0542(16) Uani 1 1 d . . .
H4A H 0.0560 1.0323 0.7253 0.065 Uiso 1 1 calc R . .
H4B H 0.0732 1.0334 0.7910 0.065 Uiso 1 1 calc R . .
C5 C -0.1053(3) 0.3030(9) 0.4365(2) 0.0383(13) Uani 1 1 d . . .
H5 H -0.1329 0.3199 0.3966 0.046 Uiso 1 1 calc R . .
O6 O 0.2638(2) 0.1209(8) 0.8092(2) 0.0647(14) Uani 1 1 d D . .
C3 C -0.0829(3) 0.2786(7) 0.5439(2) 0.0310(12) Uani 1 1 d . . .
C7 C -0.1095(3) 0.2671(8) 0.5936(2) 0.0318(12) Uani 1 1 d . . .
O7 O 0.2370(2) 0.4170(8) 0.8752(2) 0.0583(13) Uani 1 1 d D . .
C1 C 0.0289(3) 0.2310(8) 0.6171(3) 0.0372(14) Uani 1 1 d . . .
C9 C 0.1127(4) 0.6491(18) 0.7398(4) 0.089(3) Uani 1 1 d . . .
H9A H 0.1501 0.5696 0.7558 0.107 Uiso 1 1 calc R . .
H9B H 0.1007 0.6598 0.6961 0.107 Uiso 1 1 calc R . .
C8 C 0.2238(3) 0.2934(9) 0.5077(3) 0.0387(13) Uani 1 1 d . . .
H8A H 0.2410 0.3638 0.5462 0.046 Uiso 1 1 calc R . .
H8B H 0.2011 0.3901 0.4768 0.046 Uiso 1 1 calc R . .
C10 C 0.1244(4) 0.846(2) 0.7664(6) 0.105(4) Uani 1 1 d . . .
H10A H 0.1477 0.9233 0.7477 0.126 Uiso 1 1 calc R . .
H10B H 0.1494 0.8344 0.8094 0.126 Uiso 1 1 calc R . .
H7A H 0.1975 0.4111 0.8707 0.09(3) Uiso 1 1 d D . .
H5A H 0.1710 0.1973 0.6564 0.06(2) Uiso 1 1 d D . .
H5B H 0.2201 0.0986 0.6578 0.06(2) Uiso 1 1 d . . .
H8C H 0.0637 0.8712 0.8822 0.09(3) Uiso 1 1 d . . .
H8D H 0.0643 0.6308 0.8822 0.11(3) Uiso 1 1 d . . .
H7B H 0.2500 0.3192 0.8568 0.06(2) Uiso 1 1 d . . .
H6A H 0.2343 0.1610 0.7743 0.11(4) Uiso 1 1 d D . .
H6B H 0.2671 -0.0128 0.8169 0.05(2) 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
Ag1 0.0362(3) 0.0515(4) 0.0572(3) -0.0005(2) 0.0254(3) -0.0002(2)
Cu1 0.0394(6) 0.0298(5) 0.0357(5) 0.000 0.0157(4) 0.000
O8 0.057(3) 0.042(3) 0.052(2) -0.0003(19) 0.028(2) 0.000(2)
O3 0.061(3) 0.031(2) 0.047(2) 0.0001(18) 0.031(2) -0.0040(19)
O4 0.049(2) 0.031(2) 0.0417(19) -0.0070(17) 0.0231(18) 0.0023(18)
O2 0.044(3) 0.068(3) 0.031(2) 0.0003(18) 0.011(2) 0.006(2)
C2 0.025(3) 0.022(2) 0.031(2) -0.0034(18) 0.012(2) -0.0027(18)
C6 0.038(3) 0.038(3) 0.035(3) -0.001(2) 0.020(2) 0.001(2)
O5 0.045(3) 0.070(4) 0.061(3) -0.008(3) 0.007(3) 0.002(2)
C4 0.031(3) 0.031(3) 0.038(3) 0.001(2) 0.009(2) 0.002(2)
N2 0.028(2) 0.037(3) 0.048(2) 0.002(2) 0.022(2) 0.000(2)
N3 0.050(3) 0.051(3) 0.039(2) -0.005(2) 0.018(2) 0.010(3)
O1 0.026(2) 0.111(5) 0.043(2) 0.001(2) 0.011(2) 0.007(2)
N1 0.019(2) 0.034(2) 0.038(2) -0.0024(17) 0.0130(18) -0.0018(16)
N4 0.064(4) 0.054(3) 0.040(3) 0.006(2) 0.015(3) -0.028(3)
C5 0.042(3) 0.039(3) 0.030(2) 0.001(2) 0.010(2) -0.001(3)
O6 0.066(4) 0.062(4) 0.060(3) -0.011(3) 0.017(3) 0.001(3)
C3 0.044(3) 0.021(2) 0.030(2) -0.0004(19) 0.015(2) -0.003(2)
C7 0.030(3) 0.037(3) 0.033(2) 0.001(2) 0.017(2) 0.003(2)
O7 0.051(3) 0.063(3) 0.067(3) -0.019(3) 0.030(2) -0.014(2)
C1 0.039(3) 0.034(3) 0.031(2) 0.001(2) 0.005(2) 0.000(2)
C9 0.051(5) 0.140(10) 0.084(6) -0.011(7) 0.034(5) -0.002(6)
C8 0.036(3) 0.032(3) 0.048(3) -0.003(2) 0.016(3) 0.000(2)
C10 0.049(5) 0.151(11) 0.125(8) -0.021(8) 0.042(6) -0.040(7)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
Ag1 N2 2.157(4) . ?
Ag1 O1 2.452(5) . ?
Ag1 N1 2.177(5) . ?
Cu1 N3 2.005(5) . ?
Cu1 N3 2.005(5) 2_556 ?
Cu1 N4 2.012(5) 2_556 ?
Cu1 N4 2.012(5) . ?
O3 C7 1.245(7) . ?
O4 C7 1.251(6) . ?
O2 C1 1.243(8) . ?
C2 N1 1.350(7) . ?
C2 C3 1.390(9) . ?
C2 C1 1.541(7) . ?
C6 N1 1.367(7) . ?
C6 C5 1.353(9) . ?
C4 C5 1.384(9) . ?
C4 C3 1.400(7) . ?
N2 C8 1.466(8) . ?
N3 C9 1.453(11) . ?
O1 C1 1.250(8) . ?
N4 C10 1.468(12) . ?
C3 C7 1.531(8) . ?
C9 C10 1.436(16) . ?
C8 C8 1.521(13) 7_556 ?

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
N2 Ag1 O1 124.88(17) . . ?
N2 Ag1 N1 161.21(18) . . ?
N1 Ag1 O1 71.18(17) . . ?
N3 Cu1 N3 94.4(3) 2_556 . ?
N3 Cu1 N4 84.4(3) 2_556 2_556 ?
N3 Cu1 N4 176.27(18) . 2_556 ?
N3 Cu1 N4 176.27(18) 2_556 . ?
N3 Cu1 N4 84.4(3) . . ?
N4 Cu1 N4 96.9(4) . 2_556 ?
N1 C2 C3 123.1(5) . . ?
N1 C2 C1 115.7(5) . . ?
C3 C2 C1 121.2(5) . . ?
C5 C6 N1 124.6(6) . . ?
C5 C4 C3 120.0(5) . . ?
C8 N2 Ag1 121.2(4) . . ?
C9 N3 Cu1 108.5(6) . . ?
C1 O1 Ag1 114.5(4) . . ?
C2 N1 Ag1 121.2(4) . . ?
C2 N1 C6 116.5(5) . . ?
C6 N1 Ag1 122.3(4) . . ?
C10 N4 Cu1 109.2(6) . . ?
C6 C5 C4 118.0(5) . . ?
C2 C3 C4 117.7(5) . . ?
C2 C3 C7 125.5(5) . . ?
C4 C3 C7 116.6(5) . . ?
O3 C7 O4 126.5(6) . . ?
O3 C7 C3 116.3(5) . . ?
O4 C7 C3 117.0(5) . . ?
O2 C1 C2 115.4(6) . . ?
O2 C1 O1 127.3(5) . . ?
O1 C1 C2 117.4(6) . . ?
C10 C9 N3 111.1(8) . . ?
N2 C8 C8 112.4(6) . 7_556 ?
C9 C10 N4 112.2(7) . . ?


data_5
_database_code_depnum_ccdc_archive 'CCDC 887874'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H20 Cd Cu N2 O14'
_chemical_formula_weight         616.26

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   16.435
_cell_length_b                   7.076
_cell_length_c                   20.060
_cell_angle_alpha                90.00
_cell_angle_beta                 107.66
_cell_angle_gamma                90.00
_cell_volume                     2222.9
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3250
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7208
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         35.44
_reflns_number_total             2776
_reflns_number_gt                2124
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_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^)+(0.1797P)^2^+7.5366P] 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         2776
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.2592
_refine_ls_wR_factor_gt          0.2406
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.177
_refine_ls_shift/su_mean         0.009

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
C1 C 0.4087(3) 0.3495(10) 0.3434(4) 0.0378(17) Uani 1 1 d . . .
C2 C 0.4661(3) 0.4984(10) 0.3645(4) 0.0373(16) Uani 1 1 d . . .
C6 C 0.4637(3) 0.6600(10) 0.4130(4) 0.0360(16) Uani 1 1 d . . .
C5 C 0.5662(5) 0.7772(12) 0.3891(6) 0.056(3) Uani 1 1 d . . .
H5 H 0.6042 0.8762 0.3915 0.067 Uiso 1 1 calc R . .
C4 C 0.5736(4) 0.6172(12) 0.3456(5) 0.052(2) Uani 1 1 d . . .
H4 H 0.6179 0.6184 0.3256 0.063 Uiso 1 1 calc R . .
C3 C 0.5237(4) 0.4769(11) 0.3332(5) 0.0461(19) Uani 1 1 d . . .
H3 H 0.5278 0.3736 0.3057 0.055 Uiso 1 1 calc R . .
C7 C 0.4094(4) 0.7000(11) 0.4561(4) 0.0382(17) Uani 1 1 d . . .
N1 N 0.5133(3) 0.7983(9) 0.4249(4) 0.0421(16) Uani 1 1 d . . .
O4 O 0.3562(2) 0.3922(7) 0.2813(3) 0.0414(13) Uani 1 1 d . . .
O3 O 0.4191(3) 0.1969(8) 0.3809(4) 0.0545(17) Uani 1 1 d . . .
O2 O 0.3615(3) 0.5834(8) 0.4529(4) 0.0552(17) Uani 1 1 d . . .
O6 O 0.3051(3) -0.0227(8) 0.3077(4) 0.0622(19) Uani 1 1 d . . .
H6A H 0.3296 -0.0864 0.2829 0.093 Uiso 1 1 d R . .
H6B H 0.3420 0.0038 0.3473 0.093 Uiso 1 1 d R . .
Cu1 Cu 0.5000 1.0000 0.5000 0.0445(4) Uani 1 2 d S . .
Cd1 Cd 0.2500 0.2500 0.2500 0.0388(3) Uani 1 2 d S . .
O1 O 0.4165(3) 0.8556(8) 0.4976(3) 0.0480(15) Uani 1 1 d . . .
O5 O 0.3439(7) 0.7369(10) 0.2009(7) 0.098(4) Uani 1 1 d G . .
H5A H 0.3446 0.6226 0.2141 0.146 Uiso 1 1 d G . .
H5B H 0.3388 0.7403 0.1575 0.146 Uiso 1 1 d G . .
O7 O 0.2510(3) 0.3312(11) 0.3867(4) 0.0600(18) Uani 1 1 d . . .
H7A H 0.2758 0.2418 0.4138 0.090 Uiso 1 1 d R . .
H7B H 0.2777 0.4344 0.4002 0.090 Uiso 1 1 d R . .

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
C1 0.0154(19) 0.035(3) 0.058(5) -0.002(3) 0.003(2) -0.005(2)
C2 0.0141(19) 0.035(3) 0.059(5) 0.003(3) 0.005(2) -0.005(2)
C6 0.0121(18) 0.032(3) 0.058(5) 0.003(3) 0.002(2) -0.008(2)
C5 0.023(3) 0.043(4) 0.100(8) 0.004(4) 0.015(4) -0.011(3)
C4 0.019(2) 0.055(5) 0.084(7) 0.003(4) 0.016(3) -0.007(3)
C3 0.021(2) 0.048(4) 0.070(6) -0.007(4) 0.016(3) -0.004(3)
C7 0.020(2) 0.033(3) 0.056(5) -0.001(3) 0.002(3) -0.011(2)
N1 0.0154(19) 0.035(3) 0.069(5) -0.001(3) 0.002(2) -0.008(2)
O4 0.0105(14) 0.037(3) 0.069(4) 0.001(2) 0.0003(18) -0.0048(15)
O3 0.021(2) 0.038(3) 0.093(5) 0.011(3) -0.001(3) -0.006(2)
O2 0.0213(19) 0.046(3) 0.099(5) -0.016(3) 0.019(3) -0.021(2)
O6 0.021(2) 0.046(3) 0.106(6) 0.000(3) -0.001(3) 0.002(2)
Cu1 0.0166(4) 0.0377(7) 0.0755(11) -0.0095(6) 0.0086(5) -0.0131(4)
Cd1 0.0127(3) 0.0348(5) 0.0632(7) -0.0048(3) 0.0029(3) -0.00313(19)
O1 0.0184(17) 0.041(3) 0.083(4) -0.012(3) 0.014(2) -0.0127(18)
O5 0.073(6) 0.044(4) 0.191(12) 0.015(5) 0.063(8) 0.000(3)
O7 0.0209(19) 0.070(4) 0.088(5) -0.016(4) 0.015(3) -0.010(2)

_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
C1 O3 1.298(10) . ?
C1 O4 1.316(9) . ?
C1 C2 1.391(8) . ?
C2 C3 1.294(10) . ?
C2 C6 1.510(11) . ?
C6 N1 1.249(8) . ?
C6 C7 1.446(11) . ?
C5 N1 1.293(12) . ?
C5 C4 1.458(14) . ?
C4 C3 1.263(10) . ?
C7 O2 1.128(8) . ?
C7 O1 1.364(10) . ?
N1 Cu1 2.134(7) . ?
O4 Cd1 1.947(4) . ?
O6 Cd1 2.291(6) . ?
Cu1 O1 1.700(4) . ?
Cu1 O1 1.700(4) 5_676 ?
Cu1 N1 2.134(7) 5_676 ?
Cd1 O4 1.947(4) 7 ?
Cd1 O6 2.291(6) 7 ?
Cd1 O7 2.798(7) . ?

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
O3 C1 O4 132.3(6) . . ?
O3 C1 C2 119.7(7) . . ?
O4 C1 C2 107.6(6) . . ?
C3 C2 C1 106.9(7) . . ?
C3 C2 C6 124.6(6) . . ?
C1 C2 C6 128.5(6) . . ?
N1 C6 C7 102.6(7) . . ?
N1 C6 C2 125.0(7) . . ?
C7 C6 C2 132.4(5) . . ?
N1 C5 C4 127.9(7) . . ?
C3 C4 C5 124.1(8) . . ?
C4 C3 C2 109.9(8) . . ?
O2 C7 O1 123.6(8) . . ?
O2 C7 C6 111.6(7) . . ?
O1 C7 C6 124.7(6) . . ?
C6 N1 C5 108.3(7) . . ?
C6 N1 Cu1 117.3(6) . . ?
C5 N1 Cu1 134.3(5) . . ?
C1 O4 Cd1 116.9(4) . . ?
O1 Cu1 O1 180.0 . 5_676 ?
O1 Cu1 N1 99.6(2) . 5_676 ?
O1 Cu1 N1 80.4(2) 5_676 5_676 ?
O1 Cu1 N1 80.4(2) . . ?
O1 Cu1 N1 99.6(2) 5_676 . ?
N1 Cu1 N1 179.999(1) 5_676 . ?
O4 Cd1 O4 180.0 . 7 ?
O4 Cd1 O6 95.4(2) . . ?
O4 Cd1 O6 84.6(2) 7 . ?
O4 Cd1 O6 84.6(2) . 7 ?
O4 Cd1 O6 95.4(2) 7 7 ?
O6 Cd1 O6 180.00(15) . 7 ?
O4 Cd1 O7 80.8(2) . . ?
O4 Cd1 O7 99.2(2) 7 . ?
O6 Cd1 O7 78.1(3) . . ?
O6 Cd1 O7 101.9(3) 7 . ?
C7 O1 Cu1 114.9(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6B O3 0.86 1.85 2.532(8) 135.4 .
O7 H7A O3 0.85 2.65 2.957(8) 102.7 .
O7 H7B O2 0.85 1.80 2.605(8) 156.4 .

_diffrn_measured_fraction_theta_max 0.548
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         4.571
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.276