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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_c2c
#TrackingRef '0cu14cdc3pnafinal.cif'


_audit_update_record             
;
2012-11-06 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H19 Cu N3 O5'
_chemical_formula_weight         432.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   22.241(5)
_cell_length_b                   8.9299(18)
_cell_length_c                   21.092(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.253(7)
_cell_angle_gamma                90.00
_cell_volume                     3757.1(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5588
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.37

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7417
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_process_details   SADABS

_exptl_special_details           ?

_diffrn_ambient_temperature      173(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_reflns_number            14618
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.38
_reflns_number_total             3450
_reflns_number_gt                2717
_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^ > 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^)+(0.0254P)^2^+8.8489P] 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_number_reflns         3450
_refine_ls_number_parameters     256
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0781
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.224763(17) 0.61050(4) 0.201487(17) 0.01869(11) Uani 1 1 d . . .
O1 O 0.22805(9) 0.5702(2) 0.11219(9) 0.0214(4) Uani 1 1 d . . .
O2 O 0.14941(10) 0.3914(2) 0.07869(10) 0.0246(4) Uani 1 1 d . . .
O3 O 0.21687(9) 0.4121(2) -0.21012(9) 0.0218(4) Uani 1 1 d . . .
O4 O 0.24964(10) 0.6457(2) -0.21189(10) 0.0248(5) Uani 1 1 d . . .
O5 O 0.55675(10) 0.5824(3) 0.47267(11) 0.0377(6) Uani 1 1 d . . .
N1 N 0.62475(11) 0.8480(3) 0.64945(12) 0.0225(5) Uani 1 1 d . . .
N2 N 0.32508(12) 0.5759(3) 0.25337(12) 0.0217(5) Uani 1 1 d . . .
N3 N 0.45534(13) 0.6968(3) 0.42330(13) 0.0310(6) Uani 1 1 d D . .
H3N H 0.4364(15) 0.764(3) 0.4400(16) 0.037 Uiso 1 1 d D . .
C1 C 0.48829(17) 0.8282(4) 0.56257(17) 0.0418(9) Uani 1 1 d . . .
H1 H 0.4415 0.8230 0.5326 0.050 Uiso 1 1 calc R . .
C2 C 0.60091(15) 0.7710(3) 0.58885(14) 0.0247(7) Uani 1 1 d . . .
H2 H 0.6319 0.7216 0.5763 0.030 Uiso 1 1 calc R . .
C3 C 0.53355(15) 0.7599(3) 0.54366(15) 0.0286(7) Uani 1 1 d . . .
C4 C 0.27302(14) 0.4431(3) -0.05903(14) 0.0214(6) Uani 1 1 d . . .
H4A H 0.2553 0.3437 -0.0797 0.026 Uiso 1 1 calc R . .
H4B H 0.3205 0.4482 -0.0504 0.026 Uiso 1 1 calc R . .
C5 C 0.23307(14) 0.5654(3) -0.11150(13) 0.0194(6) Uani 1 1 d . . .
H5 H 0.2547 0.6639 -0.0919 0.023 Uiso 1 1 calc R . .
C6 C 0.16047(14) 0.5710(3) -0.12130(14) 0.0239(7) Uani 1 1 d . . .
H6A H 0.1369 0.6563 -0.1523 0.029 Uiso 1 1 calc R . .
H6B H 0.1369 0.4778 -0.1446 0.029 Uiso 1 1 calc R . .
C7 C 0.23377(13) 0.5428(3) -0.18274(14) 0.0184(6) Uani 1 1 d . . .
C8 C 0.19635(14) 0.4602(3) -0.00016(13) 0.0181(6) Uani 1 1 d . . .
H8 H 0.1753 0.3638 -0.0235 0.022 Uiso 1 1 calc R . .
C9 C 0.19015(14) 0.4716(3) 0.06874(14) 0.0185(6) Uani 1 1 d . . .
C10 C 0.51252(16) 0.9046(5) 0.62629(17) 0.0463(10) Uani 1 1 d . . .
H10 H 0.4824 0.9512 0.6410 0.056 Uiso 1 1 calc R . .
C11 C 0.15826(14) 0.5883(3) -0.05023(14) 0.0227(6) Uani 1 1 d . . .
H11A H 0.1111 0.5883 -0.0578 0.027 Uiso 1 1 calc R . .
H11B H 0.1786 0.6852 -0.0286 0.027 Uiso 1 1 calc R . .
C12 C 0.26918(14) 0.4596(3) 0.01116(14) 0.0210(6) Uani 1 1 d . . .
H12A H 0.2912 0.5542 0.0343 0.025 Uiso 1 1 calc R . .
H12B H 0.2935 0.3757 0.0428 0.025 Uiso 1 1 calc R . .
C13 C 0.58055(15) 0.9124(4) 0.66802(16) 0.0332(8) Uani 1 1 d . . .
H13 H 0.5967 0.9653 0.7115 0.040 Uiso 1 1 calc R . .
C14 C 0.35734(15) 0.4786(4) 0.23090(15) 0.0292(7) Uani 1 1 d . . .
H14 H 0.3330 0.4275 0.1875 0.035 Uiso 1 1 calc R . .
C15 C 0.35947(14) 0.6439(3) 0.31540(14) 0.0224(7) Uani 1 1 d . . .
H15 H 0.3365 0.7128 0.3313 0.027 Uiso 1 1 calc R . .
C16 C 0.42691(15) 0.6188(3) 0.35769(14) 0.0256(7) Uani 1 1 d . . .
C17 C 0.42450(16) 0.4511(4) 0.26898(16) 0.0391(9) Uani 1 1 d . . .
H17 H 0.4462 0.3834 0.2511 0.047 Uiso 1 1 calc R . .
C18 C 0.46099(16) 0.5210(4) 0.33333(16) 0.0359(8) Uani 1 1 d . . .
H18 H 0.5076 0.5030 0.3600 0.043 Uiso 1 1 calc R . .
C19 C 0.51608(16) 0.6698(4) 0.47622(16) 0.0315(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0250(2) 0.02113(19) 0.01384(17) 0.00036(15) 0.01214(14) 0.00124(16)
O1 0.0251(11) 0.0270(12) 0.0151(10) -0.0047(8) 0.0115(9) -0.0043(9)
O2 0.0327(11) 0.0244(11) 0.0232(10) 0.0006(9) 0.0182(9) -0.0060(10)
O3 0.0298(11) 0.0238(11) 0.0175(10) -0.0046(8) 0.0157(9) -0.0066(9)
O4 0.0424(12) 0.0181(11) 0.0217(11) 0.0019(8) 0.0213(10) -0.0008(9)
O5 0.0239(12) 0.0444(15) 0.0364(13) -0.0131(11) 0.0055(10) 0.0099(11)
N1 0.0262(13) 0.0264(14) 0.0176(12) 0.0002(10) 0.0120(11) -0.0016(11)
N2 0.0293(14) 0.0224(14) 0.0190(12) -0.0020(10) 0.0158(11) -0.0006(11)
N3 0.0303(15) 0.0336(16) 0.0267(15) -0.0051(12) 0.0104(13) 0.0014(13)
C1 0.0255(18) 0.064(2) 0.0248(18) -0.0029(17) 0.0010(15) 0.0034(17)
C2 0.0313(17) 0.0262(17) 0.0195(15) -0.0024(13) 0.0139(14) -0.0060(14)
C3 0.0323(18) 0.0323(18) 0.0213(16) 0.0011(13) 0.0118(15) -0.0014(15)
C4 0.0262(16) 0.0245(16) 0.0164(14) 0.0016(12) 0.0122(13) 0.0029(13)
C5 0.0280(16) 0.0187(15) 0.0149(14) -0.0023(11) 0.0126(13) -0.0040(12)
C6 0.0270(16) 0.0297(18) 0.0168(15) 0.0030(12) 0.0112(13) 0.0062(13)
C7 0.0199(15) 0.0204(15) 0.0145(14) -0.0015(12) 0.0073(12) 0.0004(12)
C8 0.0264(16) 0.0163(14) 0.0141(14) -0.0024(11) 0.0114(12) -0.0027(12)
C9 0.0221(15) 0.0186(15) 0.0154(14) 0.0030(12) 0.0090(12) 0.0032(13)
C10 0.0284(19) 0.076(3) 0.0315(19) -0.0087(19) 0.0103(16) 0.0144(19)
C11 0.0256(16) 0.0301(17) 0.0156(14) -0.0001(12) 0.0119(13) 0.0020(13)
C12 0.0260(16) 0.0230(16) 0.0165(15) 0.0004(12) 0.0116(13) 0.0005(13)
C13 0.0328(18) 0.047(2) 0.0201(16) -0.0040(14) 0.0118(14) 0.0059(16)
C14 0.0294(17) 0.0372(19) 0.0205(16) -0.0090(14) 0.0106(14) 0.0015(15)
C15 0.0330(17) 0.0214(17) 0.0179(15) -0.0028(12) 0.0160(14) -0.0014(13)
C16 0.0334(17) 0.0287(17) 0.0166(14) -0.0047(13) 0.0128(13) -0.0075(14)
C17 0.0318(19) 0.057(2) 0.0297(18) -0.0142(16) 0.0143(16) 0.0081(17)
C18 0.0239(17) 0.051(2) 0.0289(18) -0.0047(16) 0.0078(14) 0.0030(16)
C19 0.0275(18) 0.0310(18) 0.0330(19) 0.0020(14) 0.0107(15) -0.0038(15)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9504(18) . ?
Cu1 O3 1.9588(17) 6_566 ?
Cu1 N2 2.028(2) . ?
Cu1 N1 2.032(2) 8_465 ?
Cu1 O4 2.2362(19) 7_565 ?
O1 C9 1.282(3) . ?
O2 C9 1.243(3) . ?
O3 C7 1.283(3) . ?
O3 Cu1 1.9588(17) 6_565 ?
O4 C7 1.241(3) . ?
O4 Cu1 2.2362(19) 7_565 ?
O5 C19 1.222(4) . ?
N1 C2 1.337(3) . ?
N1 C13 1.338(4) . ?
N1 Cu1 2.032(2) 8_566 ?
N2 C15 1.334(3) . ?
N2 C14 1.340(4) . ?
N3 C19 1.340(4) . ?
N3 C16 1.423(4) . ?
N3 H3N 0.894(17) . ?
C1 C3 1.378(4) . ?
C1 C10 1.386(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C19 1.527(4) . ?
C4 C12 1.527(3) . ?
C4 C5 1.529(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.523(3) . ?
C5 C6 1.536(4) . ?
C5 H5 1.0000 . ?
C6 C11 1.529(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.523(3) . ?
C8 C12 1.529(4) . ?
C8 C11 1.533(4) . ?
C8 H8 1.0000 . ?
C10 C13 1.375(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 0.9500 . ?
C14 C17 1.369(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C18 1.395(4) . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O3 163.23(8) . 6_566 ?
O1 Cu1 N2 89.47(8) . . ?
O3 Cu1 N2 90.63(8) 6_566 . ?
O1 Cu1 N1 90.68(8) . 8_465 ?
O3 Cu1 N1 89.73(8) 6_566 8_465 ?
N2 Cu1 N1 178.25(10) . 8_465 ?
O1 Cu1 O4 99.09(7) . 7_565 ?
O3 Cu1 O4 97.65(7) 6_566 7_565 ?
N2 Cu1 O4 85.63(8) . 7_565 ?
N1 Cu1 O4 92.62(9) 8_465 7_565 ?
C9 O1 Cu1 121.58(17) . . ?
C7 O3 Cu1 113.00(16) . 6_565 ?
C7 O4 Cu1 142.02(17) . 7_565 ?
C2 N1 C13 117.9(3) . . ?
C2 N1 Cu1 119.11(19) . 8_566 ?
C13 N1 Cu1 122.3(2) . 8_566 ?
C15 N2 C14 118.5(3) . . ?
C15 N2 Cu1 118.47(18) . . ?
C14 N2 Cu1 122.79(19) . . ?
C19 N3 C16 124.9(3) . . ?
C19 N3 H3N 106(2) . . ?
C16 N3 H3N 129(2) . . ?
C3 C1 C10 118.6(3) . . ?
C3 C1 H1 120.7 . . ?
C10 C1 H1 120.7 . . ?
N1 C2 C3 123.3(3) . . ?
N1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C1 C3 C2 118.5(3) . . ?
C1 C3 C19 125.8(3) . . ?
C2 C3 C19 115.7(3) . . ?
C12 C4 C5 111.6(2) . . ?
C12 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C12 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C7 C5 C4 111.3(2) . . ?
C7 C5 C6 109.9(2) . . ?
C4 C5 C6 111.1(2) . . ?
C7 C5 H5 108.1 . . ?
C4 C5 H5 108.1 . . ?
C6 C5 H5 108.1 . . ?
C11 C6 C5 111.1(2) . . ?
C11 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C11 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O4 C7 O3 122.8(2) . . ?
O4 C7 C5 121.4(2) . . ?
O3 C7 C5 115.8(2) . . ?
C9 C8 C12 112.8(2) . . ?
C9 C8 C11 110.6(2) . . ?
C12 C8 C11 109.6(2) . . ?
C9 C8 H8 107.9 . . ?
C12 C8 H8 107.9 . . ?
C11 C8 H8 107.9 . . ?
O2 C9 O1 124.9(2) . . ?
O2 C9 C8 120.2(2) . . ?
O1 C9 C8 114.8(2) . . ?
C13 C10 C1 119.4(3) . . ?
C13 C10 H10 120.3 . . ?
C1 C10 H10 120.3 . . ?
C6 C11 C8 110.6(2) . . ?
C6 C11 H11A 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C4 C12 C8 111.0(2) . . ?
C4 C12 H12A 109.4 . . ?
C8 C12 H12A 109.4 . . ?
C4 C12 H12B 109.4 . . ?
C8 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N1 C13 C10 122.3(3) . . ?
N1 C13 H13 118.9 . . ?
C10 C13 H13 118.9 . . ?
N2 C14 C17 121.7(3) . . ?
N2 C14 H14 119.2 . . ?
C17 C14 H14 119.2 . . ?
N2 C15 C16 123.1(3) . . ?
N2 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C18 118.3(3) . . ?
C15 C16 N3 115.9(3) . . ?
C18 C16 N3 125.8(3) . . ?
C14 C17 C18 120.6(3) . . ?
C14 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C16 117.7(3) . . ?
C17 C18 H18 121.1 . . ?
C16 C18 H18 121.1 . . ?
O5 C19 N3 124.4(3) . . ?
O5 C19 C3 120.2(3) . . ?
N3 C19 C3 115.4(3) . . ?

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
O3 Cu1 O1 C9 35.9(4) 6_566 . . . ?
N2 Cu1 O1 C9 126.3(2) . . . . ?
N1 Cu1 O1 C9 -55.4(2) 8_465 . . . ?
O4 Cu1 O1 C9 -148.2(2) 7_565 . . . ?
O1 Cu1 N2 C15 153.3(2) . . . . ?
O3 Cu1 N2 C15 -43.5(2) 6_566 . . . ?
N1 Cu1 N2 C15 59(3) 8_465 . . . ?
O4 Cu1 N2 C15 54.1(2) 7_565 . . . ?
O1 Cu1 N2 C14 -32.2(2) . . . . ?
O3 Cu1 N2 C14 131.0(2) 6_566 . . . ?
N1 Cu1 N2 C14 -127(3) 8_465 . . . ?
O4 Cu1 N2 C14 -131.4(2) 7_565 . . . ?
C13 N1 C2 C3 2.6(4) . . . . ?
Cu1 N1 C2 C3 -168.2(2) 8_566 . . . ?
C10 C1 C3 C2 -0.2(5) . . . . ?
C10 C1 C3 C19 179.3(3) . . . . ?
N1 C2 C3 C1 -1.7(5) . . . . ?
N1 C2 C3 C19 178.8(3) . . . . ?
C12 C4 C5 C7 -176.7(2) . . . . ?
C12 C4 C5 C6 -53.8(3) . . . . ?
C7 C5 C6 C11 178.1(2) . . . . ?
C4 C5 C6 C11 54.4(3) . . . . ?
Cu1 O4 C7 O3 173.80(19) 7_565 . . . ?
Cu1 O4 C7 C5 -6.0(5) 7_565 . . . ?
Cu1 O3 C7 O4 3.9(3) 6_565 . . . ?
Cu1 O3 C7 C5 -176.29(17) 6_565 . . . ?
C4 C5 C7 O4 -128.7(3) . . . . ?
C6 C5 C7 O4 107.7(3) . . . . ?
C4 C5 C7 O3 51.5(3) . . . . ?
C6 C5 C7 O3 -72.1(3) . . . . ?
Cu1 O1 C9 O2 -1.4(4) . . . . ?
Cu1 O1 C9 C8 176.78(17) . . . . ?
C12 C8 C9 O2 -136.4(3) . . . . ?
C11 C8 C9 O2 100.4(3) . . . . ?
C12 C8 C9 O1 45.3(3) . . . . ?
C11 C8 C9 O1 -77.8(3) . . . . ?
C3 C1 C10 C13 1.1(6) . . . . ?
C5 C6 C11 C8 -57.3(3) . . . . ?
C9 C8 C11 C6 -176.2(2) . . . . ?
C12 C8 C11 C6 58.8(3) . . . . ?
C5 C4 C12 C8 56.1(3) . . . . ?
C9 C8 C12 C4 178.2(2) . . . . ?
C11 C8 C12 C4 -58.1(3) . . . . ?
C2 N1 C13 C10 -1.6(5) . . . . ?
Cu1 N1 C13 C10 168.9(3) 8_566 . . . ?
C1 C10 C13 N1 -0.2(6) . . . . ?
C15 N2 C14 C17 -1.8(4) . . . . ?
Cu1 N2 C14 C17 -176.3(2) . . . . ?
C14 N2 C15 C16 0.0(4) . . . . ?
Cu1 N2 C15 C16 174.7(2) . . . . ?
N2 C15 C16 C18 1.9(4) . . . . ?
N2 C15 C16 N3 -178.0(2) . . . . ?
C19 N3 C16 C15 168.5(3) . . . . ?
C19 N3 C16 C18 -11.3(5) . . . . ?
N2 C14 C17 C18 1.6(5) . . . . ?
C14 C17 C18 C16 0.4(5) . . . . ?
C15 C16 C18 C17 -2.0(5) . . . . ?
N3 C16 C18 C17 177.9(3) . . . . ?
C16 N3 C19 O5 5.8(5) . . . . ?
C16 N3 C19 C3 -175.5(3) . . . . ?
C1 C3 C19 O5 -160.6(3) . . . . ?
C2 C3 C19 O5 18.8(4) . . . . ?
C1 C3 C19 N3 20.7(5) . . . . ?
C2 C3 C19 N3 -159.9(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
N3 H3N O2 0.894(17) 2.10(2) 2.892(3) 147(3) 4

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.068



_database_code_depnum_ccdc_archive 'CCDC 918593'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p1b

_audit_update_record             
;
2013-08-19 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H50 Cu2 N6 O16'
_chemical_formula_weight         973.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.3498(7)
_cell_length_b                   10.8338(8)
_cell_length_c                   20.2124(15)
_cell_angle_alpha                84.1010(10)
_cell_angle_beta                 78.4860(10)
_cell_angle_gamma                76.1720(10)
_cell_volume                     2152.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9660
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.39

_exptl_crystal_description       chunk
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_T_max  0.8583
_exptl_absorpt_process_details   SADABS

_exptl_special_details           ?

_diffrn_ambient_temperature      173(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_reflns_number            35508
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.43
_reflns_number_total             7929
_reflns_number_gt                6798
_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^ > 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^)+(0.0436P)^2^+2.0234P] 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_number_reflns         7929
_refine_ls_number_parameters     583
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.052
_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 0.93949(3) 0.36390(3) 0.410112(13) 0.01592(8) Uani 1 1 d . . .
Cu2 Cu 0.42774(3) -0.05809(2) 0.944977(13) 0.01618(8) Uani 1 1 d . . .
O1 O 0.0659(3) -0.3230(2) 1.08811(10) 0.0490(6) Uani 1 1 d . . .
O1W O 0.91722(19) -0.06255(18) 0.27798(10) 0.0315(4) Uani 1 1 d G . .
H1WA H 0.9142 0.0042 0.2993 0.047 Uiso 1 1 d G . .
H1WB H 0.8422 -0.0533 0.2629 0.047 Uiso 1 1 d G . .
O2 O 0.6820(2) 0.19500(18) 0.74295(10) 0.0432(6) Uani 1 1 d . . .
O2W O 0.3192(3) 0.0467(2) 0.76902(11) 0.0467(6) Uani 1 1 d G . .
H2WA H 0.3105 0.1011 0.7993 0.070 Uiso 1 1 d G . .
H2WB H 0.3348 -0.0302 0.7876 0.070 Uiso 1 1 d G . .
O3 O 0.3277(2) -0.17374(17) 0.84590(11) 0.0395(5) Uani 1 1 d . . .
O3W O 0.8035(3) 0.7892(3) 0.38849(17) 0.0924(11) Uani 1 1 d G . .
H3WA H 0.8489 0.8300 0.3564 0.139 Uiso 1 1 d G . .
H3WB H 0.7465 0.7589 0.3624 0.139 Uiso 1 1 d G . .
O4 O 0.8499(2) 0.55906(18) 0.45296(10) 0.0320(4) Uani 1 1 d D . .
H4A H 0.867(3) 0.575(3) 0.4890(11) 0.038 Uiso 1 1 d D . .
H4B H 0.843(3) 0.624(2) 0.4272(13) 0.038 Uiso 1 1 d D . .
O4W O 0.5615(3) 0.5489(4) 0.4288(3) 0.141(2) Uani 1 1 d G . .
H4WA H 0.6063 0.6055 0.4327 0.211 Uiso 1 1 d G . .
H4WB H 0.6154 0.4862 0.4066 0.211 Uiso 1 1 d G . .
O5 O 0.17807(18) 0.16575(19) 0.39124(10) 0.0352(5) Uani 1 1 d . . .
O5W O 0.4452(4) 0.1576(4) 0.6437(3) 0.1418(18) Uani 1 1 d D . .
H5WA H 0.4086 0.1249 0.6806 0.213 Uiso 1 1 d RD . .
H5WB H 0.4434 0.2322 0.6255 0.213 Uiso 1 1 d RD . .
O6 O 0.89410(17) 0.15788(17) 0.34103(10) 0.0294(4) Uani 1 1 d . . .
O7 O 0.35546(19) -0.81967(16) 0.87035(9) 0.0282(4) Uani 1 1 d . . .
O8 O 0.40432(18) -0.22915(15) 0.94197(8) 0.0230(4) Uani 1 1 d . . .
O9 O 0.46034(16) -0.89088(14) 0.95680(8) 0.0203(4) Uani 1 1 d . . .
O10 O 0.77501(16) 0.33670(15) 0.38703(8) 0.0199(4) Uani 1 1 d . . .
O11 O 0.11927(16) 0.35967(16) 0.42793(8) 0.0207(4) Uani 1 1 d . . .
N1 N 0.2427(2) -0.01581(18) 1.00529(10) 0.0188(4) Uani 1 1 d . . .
N2 N 0.0690(2) -0.1687(2) 1.15551(10) 0.0235(5) Uani 1 1 d D . .
H2 H 0.039(3) -0.143(3) 1.1953(10) 0.028 Uiso 1 1 d D . .
N3 N -0.01759(19) -0.53325(18) 1.32009(10) 0.0188(4) Uani 1 1 d . . .
N4 N 0.6032(2) -0.10467(18) 0.87747(10) 0.0196(4) Uani 1 1 d . . .
N5 N 0.7781(2) -0.0048(2) 0.71065(10) 0.0258(5) Uani 1 1 d D . .
H5 H 0.812(3) -0.052(2) 0.6762(11) 0.031 Uiso 1 1 d D . .
N6 N 0.88484(19) 0.27866(19) 0.50262(10) 0.0198(4) Uani 1 1 d . . .
C1 C 0.4225(3) 0.2716(3) 0.32802(13) 0.0325(6) Uani 1 1 d . . .
H1A H 0.4279 0.1904 0.3081 0.039 Uiso 1 1 calc R . .
H1B H 0.3680 0.3412 0.3028 0.039 Uiso 1 1 calc R . .
C2 C 0.4992(3) -0.4721(2) 0.86546(14) 0.0277(6) Uani 1 1 d . . .
H2A H 0.5548 -0.4685 0.8995 0.033 Uiso 1 1 calc R . .
H2B H 0.5417 -0.4371 0.8216 0.033 Uiso 1 1 calc R . .
C3 C -0.0666(3) -0.4415(3) 1.21298(14) 0.0336(6) Uani 1 1 d . . .
H3 H -0.1173 -0.4368 1.1781 0.040 Uiso 1 1 calc R . .
C4 C 0.5784(3) 0.1772(3) 0.43653(14) 0.0326(6) Uani 1 1 d . . .
H4C H 0.6323 0.1033 0.4594 0.039 Uiso 1 1 calc R . .
H4D H 0.5726 0.2538 0.4608 0.039 Uiso 1 1 calc R . .
C5 C 0.4358(3) 0.1565(3) 0.44043(15) 0.0340(7) Uani 1 1 d . . .
H5A H 0.4412 0.0754 0.4204 0.041 Uiso 1 1 calc R . .
H5B H 0.3904 0.1513 0.4883 0.041 Uiso 1 1 calc R . .
C6 C 0.7960(3) -0.2671(3) 0.83943(14) 0.0310(6) Uani 1 1 d . . .
H6 H 0.8512 -0.3490 0.8472 0.037 Uiso 1 1 calc R . .
C7 C 0.8284(3) -0.1943(2) 0.78146(13) 0.0284(6) Uani 1 1 d . . .
H7 H 0.9057 -0.2253 0.7485 0.034 Uiso 1 1 calc R . .
C8 C 0.7264(3) 0.2873(2) 0.60607(14) 0.0296(6) Uani 1 1 d . . .
H8 H 0.6474 0.3326 0.6336 0.036 Uiso 1 1 calc R . .
C9 C 0.5644(3) 0.2943(3) 0.32192(13) 0.0317(6) Uani 1 1 d . . .
H9A H 0.6092 0.2927 0.2738 0.038 Uiso 1 1 calc R . .
H9B H 0.5577 0.3797 0.3375 0.038 Uiso 1 1 calc R . .
C10 C 0.2884(3) -0.4469(2) 0.95340(13) 0.0229(5) Uani 1 1 d . . .
H10A H 0.3394 -0.4435 0.9895 0.027 Uiso 1 1 calc R . .
H10B H 0.1953 -0.3954 0.9664 0.027 Uiso 1 1 calc R . .
C11 C 0.0036(3) 0.0395(2) 1.09840(13) 0.0273(6) Uani 1 1 d . . .
H11 H -0.0773 0.0594 1.1309 0.033 Uiso 1 1 calc R . .
C12 C 0.6507(2) 0.1942(2) 0.36344(13) 0.0237(5) Uani 1 1 d . . .
H12 H 0.6703 0.1110 0.3420 0.028 Uiso 1 1 calc R . .
C13 C 0.1013(3) -0.3810(3) 1.25821(13) 0.0286(6) Uani 1 1 d . . .
H13 H 0.1683 -0.3332 1.2557 0.034 Uiso 1 1 calc R . .
C14 C 0.4250(2) -0.6674(2) 0.92453(12) 0.0189(5) Uani 1 1 d . . .
H14 H 0.4793 -0.6710 0.9607 0.023 Uiso 1 1 calc R . .
C15 C 0.0288(3) -0.3693(2) 1.20690(12) 0.0232(5) Uani 1 1 d . . .
C16 C 0.2832(2) -0.5844(2) 0.94670(13) 0.0217(5) Uani 1 1 d . . .
H16A H 0.2262 -0.5867 0.9131 0.026 Uiso 1 1 calc R . .
H16B H 0.2410 -0.6194 0.9907 0.026 Uiso 1 1 calc R . .
C17 C 0.4957(3) -0.6107(2) 0.85899(13) 0.0285(6) Uani 1 1 d . . .
H17A H 0.4476 -0.6150 0.8219 0.034 Uiso 1 1 calc R . .
H17B H 0.5894 -0.6616 0.8473 0.034 Uiso 1 1 calc R . .
C18 C 0.3546(2) 0.2665(2) 0.40224(12) 0.0208(5) Uani 1 1 d . . .
H18 H 0.3554 0.3474 0.4218 0.025 Uiso 1 1 calc R . .
C19 C 0.0331(3) 0.1252(2) 1.04559(14) 0.0291(6) Uani 1 1 d . . .
H19 H -0.0285 0.2046 1.0406 0.035 Uiso 1 1 calc R . .
C20 C 0.7969(2) 0.1715(2) 0.62965(12) 0.0214(5) Uani 1 1 d . . .
C21 C 0.0556(3) -0.2847(2) 1.14404(13) 0.0269(6) Uani 1 1 d . . .
C22 C 0.9126(3) 0.1102(2) 0.58823(12) 0.0233(5) Uani 1 1 d . . .
H22 H 0.9630 0.0300 0.6024 0.028 Uiso 1 1 calc R . .
C23 C 0.7713(3) 0.3362(2) 0.54262(14) 0.0286(6) Uani 1 1 d . . .
H23 H 0.7198 0.4142 0.5264 0.034 Uiso 1 1 calc R . .
C24 C 0.3565(3) -0.3912(2) 0.88666(12) 0.0207(5) Uani 1 1 d . . .
H24 H 0.3027 -0.3946 0.8512 0.025 Uiso 1 1 calc R . .
C25 C 0.0753(3) -0.4635(3) 1.31347(13) 0.0271(6) Uani 1 1 d . . .
H25 H 0.1259 -0.4710 1.3486 0.033 Uiso 1 1 calc R . .
C26 C 0.7465(3) -0.0751(2) 0.77190(12) 0.0212(5) Uani 1 1 d . . .
C27 C 0.0945(2) -0.0760(2) 1.10294(12) 0.0208(5) Uani 1 1 d . . .
C28 C 0.6829(3) -0.2200(2) 0.88613(13) 0.0260(6) Uani 1 1 d . . .
H28 H 0.6605 -0.2712 0.9259 0.031 Uiso 1 1 calc R . .
C29 C 0.1529(2) 0.0949(2) 0.99996(13) 0.0228(5) Uani 1 1 d . . .
H29 H 0.1722 0.1545 0.9636 0.027 Uiso 1 1 calc R . .
C30 C 0.9539(2) 0.1676(2) 0.52572(12) 0.0221(5) Uani 1 1 d . . .
H30 H 1.0349 0.1262 0.4980 0.027 Uiso 1 1 calc R . .
C31 C -0.0877(3) -0.5205(3) 1.26998(13) 0.0293(6) Uani 1 1 d . . .
H31 H -0.1552 -0.5681 1.2739 0.035 Uiso 1 1 calc R . .
C32 C 0.7461(3) 0.1216(2) 0.69996(12) 0.0235(5) Uani 1 1 d . . .
C33 C 0.2129(2) -0.1000(2) 1.05587(12) 0.0196(5) Uani 1 1 d . . .
H33 H 0.2755 -0.1792 1.0596 0.024 Uiso 1 1 calc R . .
C34 C 0.2089(2) 0.2597(2) 0.40736(11) 0.0205(5) Uani 1 1 d . . .
C35 C 0.6346(2) -0.0323(2) 0.82145(12) 0.0193(5) Uani 1 1 d . . .
H35 H 0.5792 0.0502 0.8154 0.023 Uiso 1 1 calc R . .
C36 C 0.7845(2) 0.2293(2) 0.36290(12) 0.0191(5) Uani 1 1 d . . .
C37 C 0.3619(2) -0.2534(2) 0.89076(12) 0.0214(5) Uani 1 1 d . . .
C38 C 0.4128(2) -0.8011(2) 0.91536(12) 0.0196(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.01414(14) 0.01895(16) 0.01502(15) 0.00106(11) -0.00201(11) -0.00581(11)
Cu2 0.02187(16) 0.01090(14) 0.01527(15) -0.00103(11) 0.00121(11) -0.00638(11)
O1 0.0947(19) 0.0352(12) 0.0183(10) 0.0000(9) 0.0017(11) -0.0276(12)
O1W 0.0337(10) 0.0293(10) 0.0309(11) -0.0105(8) -0.0032(8) -0.0042(8)
O2 0.0677(15) 0.0229(10) 0.0279(11) -0.0058(8) 0.0227(10) -0.0127(10)
O2W 0.0748(16) 0.0305(11) 0.0451(13) 0.0030(10) -0.0351(12) -0.0137(12)
O3 0.0604(14) 0.0186(10) 0.0433(12) 0.0096(9) -0.0242(11) -0.0087(9)
O3W 0.079(2) 0.072(2) 0.100(2) 0.0539(19) 0.0019(18) -0.0072(16)
O4 0.0531(13) 0.0236(10) 0.0205(10) -0.0024(8) -0.0084(9) -0.0093(9)
O4W 0.0502(19) 0.126(3) 0.248(5) -0.124(4) -0.030(3) 0.025(2)
O5 0.0254(10) 0.0473(12) 0.0381(11) -0.0229(9) 0.0072(8) -0.0199(9)
O5W 0.083(3) 0.127(4) 0.217(5) -0.006(3) -0.022(3) -0.034(3)
O6 0.0152(9) 0.0304(10) 0.0425(11) -0.0130(9) -0.0013(8) -0.0032(7)
O7 0.0420(11) 0.0211(9) 0.0255(10) -0.0037(7) -0.0082(8) -0.0123(8)
O8 0.0337(10) 0.0150(8) 0.0210(9) -0.0031(7) 0.0002(7) -0.0104(7)
O9 0.0250(9) 0.0108(8) 0.0236(9) 0.0013(7) -0.0004(7) -0.0054(7)
O10 0.0162(8) 0.0209(9) 0.0234(9) -0.0024(7) -0.0033(7) -0.0052(7)
O11 0.0163(8) 0.0255(9) 0.0210(9) 0.0011(7) -0.0044(7) -0.0063(7)
N1 0.0218(10) 0.0143(10) 0.0206(10) -0.0002(8) -0.0021(8) -0.0063(8)
N2 0.0282(11) 0.0237(11) 0.0160(10) 0.0003(9) 0.0029(9) -0.0072(9)
N3 0.0187(10) 0.0203(10) 0.0171(10) -0.0005(8) -0.0017(8) -0.0053(8)
N4 0.0251(11) 0.0178(10) 0.0163(10) -0.0016(8) 0.0002(8) -0.0086(8)
N5 0.0373(13) 0.0211(11) 0.0149(10) -0.0046(8) 0.0075(9) -0.0072(9)
N6 0.0184(10) 0.0231(11) 0.0181(10) 0.0015(8) -0.0016(8) -0.0077(8)
C1 0.0196(13) 0.0596(19) 0.0212(14) 0.0015(13) -0.0038(10) -0.0160(13)
C2 0.0359(15) 0.0155(12) 0.0270(14) -0.0033(10) 0.0092(11) -0.0083(11)
C3 0.0421(16) 0.0434(17) 0.0228(14) 0.0097(12) -0.0142(12) -0.0221(14)
C4 0.0189(13) 0.0437(17) 0.0355(16) 0.0153(13) -0.0080(11) -0.0120(12)
C5 0.0221(13) 0.0434(17) 0.0362(16) 0.0137(13) -0.0043(12) -0.0143(12)
C6 0.0318(15) 0.0222(13) 0.0308(15) 0.0013(11) 0.0010(12) 0.0028(11)
C7 0.0291(14) 0.0271(14) 0.0247(14) -0.0039(11) 0.0036(11) -0.0038(11)
C8 0.0267(14) 0.0250(14) 0.0292(14) -0.0015(11) 0.0101(11) -0.0030(11)
C9 0.0197(13) 0.0579(19) 0.0189(13) 0.0094(12) -0.0035(10) -0.0164(13)
C10 0.0263(13) 0.0152(12) 0.0246(13) -0.0024(10) 0.0000(10) -0.0032(10)
C11 0.0214(13) 0.0272(14) 0.0282(14) -0.0025(11) 0.0038(11) -0.0017(11)
C12 0.0158(12) 0.0252(13) 0.0308(14) -0.0081(11) 0.0003(10) -0.0070(10)
C13 0.0309(14) 0.0294(14) 0.0292(14) 0.0038(11) -0.0040(11) -0.0174(12)
C14 0.0256(12) 0.0121(11) 0.0188(12) -0.0010(9) -0.0016(10) -0.0057(9)
C15 0.0275(13) 0.0203(12) 0.0180(12) -0.0007(10) 0.0028(10) -0.0040(10)
C16 0.0252(13) 0.0171(12) 0.0221(13) 0.0006(10) -0.0011(10) -0.0069(10)
C17 0.0386(15) 0.0150(12) 0.0270(14) -0.0033(10) 0.0093(12) -0.0083(11)
C18 0.0145(11) 0.0262(13) 0.0231(13) -0.0054(10) -0.0009(9) -0.0081(10)
C19 0.0271(14) 0.0189(13) 0.0356(15) 0.0029(11) -0.0010(11) 0.0001(11)
C20 0.0254(13) 0.0211(12) 0.0193(12) -0.0028(10) 0.0006(10) -0.0116(10)
C21 0.0328(14) 0.0255(14) 0.0189(13) 0.0014(11) 0.0023(11) -0.0069(11)
C22 0.0256(13) 0.0211(13) 0.0211(13) 0.0013(10) -0.0015(10) -0.0043(10)
C23 0.0255(13) 0.0227(13) 0.0309(15) 0.0031(11) 0.0041(11) -0.0023(11)
C24 0.0294(13) 0.0143(12) 0.0197(12) -0.0013(9) -0.0065(10) -0.0057(10)
C25 0.0294(14) 0.0312(14) 0.0251(14) 0.0055(11) -0.0090(11) -0.0146(11)
C26 0.0286(13) 0.0199(12) 0.0163(12) -0.0019(9) 0.0013(10) -0.0117(10)
C27 0.0234(12) 0.0204(12) 0.0183(12) 0.0005(10) -0.0013(10) -0.0071(10)
C28 0.0308(14) 0.0225(13) 0.0211(13) 0.0039(10) -0.0008(11) -0.0042(11)
C29 0.0260(13) 0.0167(12) 0.0257(13) 0.0035(10) -0.0042(10) -0.0070(10)
C30 0.0194(12) 0.0250(13) 0.0192(12) -0.0029(10) 0.0017(10) -0.0034(10)
C31 0.0317(14) 0.0384(16) 0.0229(14) 0.0069(11) -0.0083(11) -0.0184(12)
C32 0.0274(13) 0.0230(13) 0.0202(13) -0.0034(10) 0.0037(10) -0.0114(11)
C33 0.0215(12) 0.0159(12) 0.0204(12) 0.0010(9) -0.0029(10) -0.0036(9)
C34 0.0192(12) 0.0312(14) 0.0132(11) -0.0031(10) -0.0012(9) -0.0103(11)
C35 0.0252(12) 0.0156(12) 0.0168(12) -0.0007(9) -0.0013(10) -0.0063(10)
C36 0.0177(12) 0.0227(13) 0.0167(12) 0.0002(10) -0.0014(9) -0.0059(10)
C37 0.0217(12) 0.0154(12) 0.0248(13) -0.0012(10) -0.0008(10) -0.0027(10)
C38 0.0229(12) 0.0157(12) 0.0185(12) -0.0019(9) 0.0035(10) -0.0070(10)

_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 O10 1.9462(16) . ?
Cu1 O11 1.9537(16) 1_655 ?
Cu1 N6 2.035(2) . ?
Cu1 N3 2.0608(19) 1_664 ?
Cu1 O4 2.2801(19) . ?
Cu2 O8 1.9341(16) . ?
Cu2 O9 1.9662(16) 1_565 ?
Cu2 O9 2.4441(17) 2_647 ?
Cu2 N1 2.031(2) . ?
Cu2 N4 2.032(2) . ?
O1 C21 1.220(3) . ?
O1W H1WA 0.8697 . ?
O1W H1WB 0.8699 . ?
O2 C32 1.219(3) . ?
O2W H2WA 0.8704 . ?
O2W H2WB 0.8701 . ?
O3 C37 1.230(3) . ?
O3W H3WA 0.8698 . ?
O3W H3WB 0.9924 . ?
O4 H4A 0.826(17) . ?
O4 H4B 0.832(17) . ?
O4W H4WA 0.8701 . ?
O4W H4WB 0.8701 . ?
O5 C34 1.228(3) . ?
O5W H5WA 0.8496 . ?
O5W H5WB 0.8504 . ?
O6 C36 1.238(3) . ?
O7 C38 1.237(3) . ?
O8 C37 1.275(3) . ?
O9 C38 1.288(3) . ?
O9 Cu2 1.9662(16) 1_545 ?
O10 C36 1.282(3) . ?
O11 C34 1.290(3) . ?
O11 Cu1 1.9538(16) 1_455 ?
N1 C33 1.338(3) . ?
N1 C29 1.340(3) . ?
N2 C21 1.344(3) . ?
N2 C27 1.415(3) . ?
N2 H2 0.853(17) . ?
N3 C31 1.337(3) . ?
N3 C25 1.337(3) . ?
N3 Cu1 2.0607(19) 1_446 ?
N4 C28 1.339(3) . ?
N4 C35 1.340(3) . ?
N5 C32 1.335(3) . ?
N5 C26 1.408(3) . ?
N5 H5 0.871(17) . ?
N6 C30 1.335(3) . ?
N6 C23 1.341(3) . ?
C1 C9 1.525(3) . ?
C1 C18 1.526(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C24 1.529(3) . ?
C2 C17 1.530(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C31 1.376(4) . ?
C3 C15 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.531(3) . ?
C4 C12 1.531(4) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C5 C18 1.521(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.373(4) . ?
C6 C28 1.377(4) . ?
C6 H6 0.9500 . ?
C7 C26 1.384(4) . ?
C7 H7 0.9500 . ?
C8 C23 1.372(4) . ?
C8 C20 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C12 1.525(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C16 1.524(3) . ?
C10 C24 1.529(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C19 1.377(4) . ?
C11 C27 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C36 1.518(3) . ?
C12 H12 1.0000 . ?
C13 C15 1.376(4) . ?
C13 C25 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C38 1.517(3) . ?
C14 C17 1.526(3) . ?
C14 C16 1.534(3) . ?
C14 H14 1.0000 . ?
C15 C21 1.508(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C34 1.510(3) . ?
C18 H18 1.0000 . ?
C19 C29 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C22 1.382(3) . ?
C20 C32 1.506(3) . ?
C22 C30 1.384(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C37 1.519(3) . ?
C24 H24 1.0000 . ?
C25 H25 0.9500 . ?
C26 C35 1.390(3) . ?
C27 C33 1.381(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?

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
O10 Cu1 O11 169.51(7) . 1_655 ?
O10 Cu1 N6 87.35(7) . . ?
O11 Cu1 N6 91.88(7) 1_655 . ?
O10 Cu1 N3 92.02(7) . 1_664 ?
O11 Cu1 N3 89.76(7) 1_655 1_664 ?
N6 Cu1 N3 174.30(8) . 1_664 ?
O10 Cu1 O4 97.51(7) . . ?
O11 Cu1 O4 92.96(7) 1_655 . ?
N6 Cu1 O4 90.12(8) . . ?
N3 Cu1 O4 84.34(7) 1_664 . ?
O8 Cu2 O9 173.77(7) . 1_565 ?
O8 Cu2 N1 88.66(7) . . ?
O9 Cu2 N1 91.26(7) 1_565 . ?
O8 Cu2 N4 88.40(7) . . ?
O9 Cu2 N4 92.20(7) 1_565 . ?
N1 Cu2 N4 174.20(8) . . ?
O8 Cu2 O9 94.15(6) . 2_647 ?
O9 Cu2 O9 79.62(7) 1_565 2_647 ?
N1 Cu2 O9 91.43(7) . 2_647 ?
N4 Cu2 O9 93.78(7) . 2_647 ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 109.4 . . ?
H3WA O3W H3WB 100.3 . . ?
Cu1 O4 H4A 121(2) . . ?
Cu1 O4 H4B 120(2) . . ?
H4A O4 H4B 109(3) . . ?
H4WA O4W H4WB 109.5 . . ?
H5WA O5W H5WB 136.6 . . ?
C37 O8 Cu2 117.00(15) . . ?
C38 O9 Cu2 114.47(15) . 1_545 ?
C36 O10 Cu1 116.09(14) . . ?
C34 O11 Cu1 113.57(15) . 1_455 ?
C33 N1 C29 118.3(2) . . ?
C33 N1 Cu2 117.89(16) . . ?
C29 N1 Cu2 123.65(16) . . ?
C21 N2 C27 122.9(2) . . ?
C21 N2 H2 117.7(19) . . ?
C27 N2 H2 117.1(19) . . ?
C31 N3 C25 117.0(2) . . ?
C31 N3 Cu1 123.69(17) . 1_446 ?
C25 N3 Cu1 118.89(16) . 1_446 ?
C28 N4 C35 118.9(2) . . ?
C28 N4 Cu2 117.41(16) . . ?
C35 N4 Cu2 123.20(16) . . ?
C32 N5 C26 126.7(2) . . ?
C32 N5 H5 119.1(19) . . ?
C26 N5 H5 113.6(19) . . ?
C30 N6 C23 117.7(2) . . ?
C30 N6 Cu1 124.09(16) . . ?
C23 N6 Cu1 118.19(17) . . ?
C9 C1 C18 110.0(2) . . ?
C9 C1 H1A 109.7 . . ?
C18 C1 H1A 109.7 . . ?
C9 C1 H1B 109.7 . . ?
C18 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C24 C2 C17 111.0(2) . . ?
C24 C2 H2A 109.4 . . ?
C17 C2 H2A 109.4 . . ?
C24 C2 H2B 109.4 . . ?
C17 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C31 C3 C15 119.4(2) . . ?
C31 C3 H3 120.3 . . ?
C15 C3 H3 120.3 . . ?
C5 C4 C12 112.2(2) . . ?
C5 C4 H4C 109.2 . . ?
C12 C4 H4C 109.2 . . ?
C5 C4 H4D 109.2 . . ?
C12 C4 H4D 109.2 . . ?
H4C C4 H4D 107.9 . . ?
C18 C5 C4 109.5(2) . . ?
C18 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C18 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C7 C6 C28 119.2(2) . . ?
C7 C6 H6 120.4 . . ?
C28 C6 H6 120.4 . . ?
C6 C7 C26 118.9(2) . . ?
C6 C7 H7 120.5 . . ?
C26 C7 H7 120.5 . . ?
C23 C8 C20 119.5(2) . . ?
C23 C8 H8 120.2 . . ?
C20 C8 H8 120.2 . . ?
C12 C9 C1 112.1(2) . . ?
C12 C9 H9A 109.2 . . ?
C1 C9 H9A 109.2 . . ?
C12 C9 H9B 109.2 . . ?
C1 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C16 C10 C24 110.60(19) . . ?
C16 C10 H10A 109.5 . . ?
C24 C10 H10A 109.5 . . ?
C16 C10 H10B 109.5 . . ?
C24 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C19 C11 C27 118.4(2) . . ?
C19 C11 H11 120.8 . . ?
C27 C11 H11 120.8 . . ?
C36 C12 C9 110.3(2) . . ?
C36 C12 C4 109.7(2) . . ?
C9 C12 C4 112.2(2) . . ?
C36 C12 H12 108.2 . . ?
C9 C12 H12 108.2 . . ?
C4 C12 H12 108.2 . . ?
C15 C13 C25 118.9(2) . . ?
C15 C13 H13 120.5 . . ?
C25 C13 H13 120.5 . . ?
C38 C14 C17 110.68(19) . . ?
C38 C14 C16 109.10(19) . . ?
C17 C14 C16 110.3(2) . . ?
C38 C14 H14 108.9 . . ?
C17 C14 H14 108.9 . . ?
C16 C14 H14 108.9 . . ?
C13 C15 C3 118.1(2) . . ?
C13 C15 C21 121.7(2) . . ?
C3 C15 C21 120.1(2) . . ?
C10 C16 C14 111.5(2) . . ?
C10 C16 H16A 109.3 . . ?
C14 C16 H16A 109.3 . . ?
C10 C16 H16B 109.3 . . ?
C14 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C14 C17 C2 111.6(2) . . ?
C14 C17 H17A 109.3 . . ?
C2 C17 H17A 109.3 . . ?
C14 C17 H17B 109.3 . . ?
C2 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C34 C18 C5 113.6(2) . . ?
C34 C18 C1 109.6(2) . . ?
C5 C18 C1 109.6(2) . . ?
C34 C18 H18 108.0 . . ?
C5 C18 H18 108.0 . . ?
C1 C18 H18 108.0 . . ?
C11 C19 C29 119.5(2) . . ?
C11 C19 H19 120.2 . . ?
C29 C19 H19 120.2 . . ?
C22 C20 C8 118.1(2) . . ?
C22 C20 C32 123.7(2) . . ?
C8 C20 C32 118.1(2) . . ?
O1 C21 N2 124.7(2) . . ?
O1 C21 C15 120.7(2) . . ?
N2 C21 C15 114.6(2) . . ?
C20 C22 C30 119.0(2) . . ?
C20 C22 H22 120.5 . . ?
C30 C22 H22 120.5 . . ?
N6 C23 C8 122.7(2) . . ?
N6 C23 H23 118.6 . . ?
C8 C23 H23 118.6 . . ?
C37 C24 C10 112.37(19) . . ?
C37 C24 C2 110.1(2) . . ?
C10 C24 C2 109.8(2) . . ?
C37 C24 H24 108.1 . . ?
C10 C24 H24 108.1 . . ?
C2 C24 H24 108.1 . . ?
N3 C25 C13 123.4(2) . . ?
N3 C25 H25 118.3 . . ?
C13 C25 H25 118.3 . . ?
C7 C26 C35 119.0(2) . . ?
C7 C26 N5 117.8(2) . . ?
C35 C26 N5 123.1(2) . . ?
C11 C27 C33 119.2(2) . . ?
C11 C27 N2 121.0(2) . . ?
C33 C27 N2 119.8(2) . . ?
N4 C28 C6 122.3(2) . . ?
N4 C28 H28 118.8 . . ?
C6 C28 H28 118.8 . . ?
N1 C29 C19 122.1(2) . . ?
N1 C29 H29 118.9 . . ?
C19 C29 H29 118.9 . . ?
N6 C30 C22 122.9(2) . . ?
N6 C30 H30 118.6 . . ?
C22 C30 H30 118.6 . . ?
N3 C31 C3 123.1(2) . . ?
N3 C31 H31 118.5 . . ?
C3 C31 H31 118.5 . . ?
O2 C32 N5 124.3(2) . . ?
O2 C32 C20 120.4(2) . . ?
N5 C32 C20 115.4(2) . . ?
N1 C33 C27 122.4(2) . . ?
N1 C33 H33 118.8 . . ?
C27 C33 H33 118.8 . . ?
O5 C34 O11 122.2(2) . . ?
O5 C34 C18 121.8(2) . . ?
O11 C34 C18 115.9(2) . . ?
N4 C35 C26 121.5(2) . . ?
N4 C35 H35 119.2 . . ?
C26 C35 H35 119.2 . . ?
O6 C36 O10 123.1(2) . . ?
O6 C36 C12 121.7(2) . . ?
O10 C36 C12 115.2(2) . . ?
O3 C37 O8 124.3(2) . . ?
O3 C37 C24 119.9(2) . . ?
O8 C37 C24 115.8(2) . . ?
O7 C38 O9 122.7(2) . . ?
O7 C38 C14 119.7(2) . . ?
O9 C38 C14 117.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 Cu2 O8 C37 -173.4(6) 1_565 . . . ?
N1 Cu2 O8 C37 97.24(17) . . . . ?
N4 Cu2 O8 C37 -77.76(17) . . . . ?
O9 Cu2 O8 C37 -18.61(18) 2_656 . . . ?
O11 Cu1 O10 C36 -1.4(5) 1_655 . . . ?
N6 Cu1 O10 C36 -87.45(17) . . . . ?
N3 Cu1 O10 C36 98.22(17) 1_664 . . . ?
O4 Cu1 O10 C36 -177.23(16) . . . . ?
O8 Cu2 N1 C33 44.54(18) . . . . ?
O9 Cu2 N1 C33 -129.24(18) 1_565 . . . ?
N4 Cu2 N1 C33 104.1(8) . . . . ?
O9 Cu2 N1 C33 159.22(15) 2_656 . . . ?
O8 Cu2 N1 C29 -140.0(2) . . . . ?
O9 Cu2 N1 C29 46.2(2) 1_565 . . . ?
N4 Cu2 N1 C29 -80.4(8) . . . . ?
O9 Cu2 N1 C29 -25.3(2) 2_656 . . . ?
O8 Cu2 N4 C28 -40.95(19) . . . . ?
O9 Cu2 N4 C28 132.85(19) 1_565 . . . ?
N1 Cu2 N4 C28 -100.5(8) . . . . ?
O9 Cu2 N4 C28 -158.0(2) 2_656 . . . ?
O8 Cu2 N4 C35 131.31(19) . . . . ?
O9 Cu2 N4 C35 -54.89(19) 1_565 . . . ?
N1 Cu2 N4 C35 71.7(8) . . . . ?
O9 Cu2 N4 C35 14.28(16) 2_656 . . . ?
O10 Cu1 N6 C30 114.5(2) . . . . ?
O11 Cu1 N6 C30 -55.1(2) 1_655 . . . ?
N3 Cu1 N6 C30 -161.8(7) 1_664 . . . ?
O4 Cu1 N6 C30 -148.0(2) . . . . ?
O10 Cu1 N6 C23 -64.44(19) . . . . ?
O11 Cu1 N6 C23 126.04(19) 1_655 . . . ?
N3 Cu1 N6 C23 19.3(9) 1_664 . . . ?
O4 Cu1 N6 C23 33.1(2) . . . . ?
C12 C4 C5 C18 -56.0(3) . . . . ?
C28 C6 C7 C26 0.4(4) . . . . ?
C18 C1 C9 C12 55.8(3) . . . . ?
C1 C9 C12 C36 -173.1(2) . . . . ?
C1 C9 C12 C4 -50.5(3) . . . . ?
C5 C4 C12 C36 173.6(2) . . . . ?
C5 C4 C12 C9 50.6(3) . . . . ?
C25 C13 C15 C3 -0.4(4) . . . . ?
C25 C13 C15 C21 -177.8(2) . . . . ?
C31 C3 C15 C13 1.1(4) . . . . ?
C31 C3 C15 C21 178.5(3) . . . . ?
C24 C10 C16 C14 57.5(3) . . . . ?
C38 C14 C16 C10 -177.2(2) . . . . ?
C17 C14 C16 C10 -55.4(3) . . . . ?
C38 C14 C17 C2 175.5(2) . . . . ?
C16 C14 C17 C2 54.7(3) . . . . ?
C24 C2 C17 C14 -56.5(3) . . . . ?
C4 C5 C18 C34 -175.8(2) . . . . ?
C4 C5 C18 C1 61.2(3) . . . . ?
C9 C1 C18 C34 173.3(2) . . . . ?
C9 C1 C18 C5 -61.4(3) . . . . ?
C27 C11 C19 C29 -1.5(4) . . . . ?
C23 C8 C20 C22 1.1(4) . . . . ?
C23 C8 C20 C32 179.0(2) . . . . ?
C27 N2 C21 O1 1.3(4) . . . . ?
C27 N2 C21 C15 180.0(2) . . . . ?
C13 C15 C21 O1 133.4(3) . . . . ?
C3 C15 C21 O1 -43.9(4) . . . . ?
C13 C15 C21 N2 -45.4(3) . . . . ?
C3 C15 C21 N2 137.3(3) . . . . ?
C8 C20 C22 C30 0.9(4) . . . . ?
C32 C20 C22 C30 -176.9(2) . . . . ?
C30 N6 C23 C8 1.7(4) . . . . ?
Cu1 N6 C23 C8 -179.4(2) . . . . ?
C20 C8 C23 N6 -2.5(4) . . . . ?
C16 C10 C24 C37 179.1(2) . . . . ?
C16 C10 C24 C2 -57.9(3) . . . . ?
C17 C2 C24 C37 -178.3(2) . . . . ?
C17 C2 C24 C10 57.4(3) . . . . ?
C31 N3 C25 C13 -0.2(4) . . . . ?
Cu1 N3 C25 C13 -173.0(2) 1_446 . . . ?
C15 C13 C25 N3 -0.1(4) . . . . ?
C6 C7 C26 C35 0.5(4) . . . . ?
C6 C7 C26 N5 -177.1(2) . . . . ?
C32 N5 C26 C7 -155.3(3) . . . . ?
C32 N5 C26 C35 27.3(4) . . . . ?
C19 C11 C27 C33 1.9(4) . . . . ?
C19 C11 C27 N2 -179.1(2) . . . . ?
C21 N2 C27 C11 118.2(3) . . . . ?
C21 N2 C27 C33 -62.8(3) . . . . ?
C35 N4 C28 C6 -0.1(4) . . . . ?
Cu2 N4 C28 C6 172.5(2) . . . . ?
C7 C6 C28 N4 -0.6(4) . . . . ?
C33 N1 C29 C19 1.4(4) . . . . ?
Cu2 N1 C29 C19 -174.01(19) . . . . ?
C11 C19 C29 N1 -0.2(4) . . . . ?
C23 N6 C30 C22 0.5(4) . . . . ?
Cu1 N6 C30 C22 -178.37(18) . . . . ?
C20 C22 C30 N6 -1.8(4) . . . . ?
C25 N3 C31 C3 1.0(4) . . . . ?
Cu1 N3 C31 C3 173.4(2) 1_446 . . . ?
C15 C3 C31 N3 -1.4(5) . . . . ?
C26 N5 C32 O2 -0.9(4) . . . . ?
C26 N5 C32 C20 178.1(2) . . . . ?
C22 C20 C32 O2 150.6(3) . . . . ?
C8 C20 C32 O2 -27.2(4) . . . . ?
C22 C20 C32 N5 -28.5(4) . . . . ?
C8 C20 C32 N5 153.8(2) . . . . ?
C29 N1 C33 C27 -1.0(4) . . . . ?
Cu2 N1 C33 C27 174.75(18) . . . . ?
C11 C27 C33 N1 -0.7(4) . . . . ?
N2 C27 C33 N1 -179.7(2) . . . . ?
Cu1 O11 C34 O5 -14.1(3) 1_455 . . . ?
Cu1 O11 C34 C18 164.13(16) 1_455 . . . ?
C5 C18 C34 O5 -55.3(3) . . . . ?
C1 C18 C34 O5 67.7(3) . . . . ?
C5 C18 C34 O11 126.5(2) . . . . ?
C1 C18 C34 O11 -110.5(2) . . . . ?
C28 N4 C35 C26 1.0(4) . . . . ?
Cu2 N4 C35 C26 -171.13(18) . . . . ?
C7 C26 C35 N4 -1.2(4) . . . . ?
N5 C26 C35 N4 176.2(2) . . . . ?
Cu1 O10 C36 O6 -15.7(3) . . . . ?
Cu1 O10 C36 C12 163.74(16) . . . . ?
C9 C12 C36 O6 -120.8(3) . . . . ?
C4 C12 C36 O6 115.1(3) . . . . ?
C9 C12 C36 O10 59.7(3) . . . . ?
C4 C12 C36 O10 -64.4(3) . . . . ?
Cu2 O8 C37 O3 -4.6(3) . . . . ?
Cu2 O8 C37 C24 174.75(15) . . . . ?
C10 C24 C37 O3 -132.8(3) . . . . ?
C2 C24 C37 O3 104.5(3) . . . . ?
C10 C24 C37 O8 47.9(3) . . . . ?
C2 C24 C37 O8 -74.9(3) . . . . ?
Cu2 O9 C38 O7 -2.4(3) 1_545 . . . ?
Cu2 O9 C38 C14 175.70(15) 1_545 . . . ?
C17 C14 C38 O7 -56.4(3) . . . . ?
C16 C14 C38 O7 65.2(3) . . . . ?
C17 C14 C38 O9 125.5(2) . . . . ?
C16 C14 C38 O9 -112.9(2) . . . . ?

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
O1W H1WA O6 0.87 1.89 2.760(3) 174.4 .
O1W H1WB O2W 0.87 1.89 2.759(3) 175.7 2_656
O2W H2WA O7 0.87 1.93 2.758(3) 158.4 1_565
O2W H2WB O3 0.87 1.86 2.705(3) 163.7 .
O3W H3WA O1W 0.87 1.98 2.841(3) 168.7 1_565
O3W H3WB O5W 0.99 2.00 2.695(6) 125.3 2_666
O4 H4A O11 0.826(17) 1.931(19) 2.748(2) 170(3) 2_666
O4 H4B O3W 0.832(17) 1.860(19) 2.675(3) 166(3) .
O4W H4WA O4 0.87 2.56 3.149(4) 125.9 .
O4W H4WB O10 0.87 2.02 2.848(4) 157.4 .
O5W H5WA O2W 0.85 2.04 2.892(6) 179.6 .
O5W H5WB O4W 0.85 2.50 3.352(8) 179.6 2_666
N2 H2 O1W 0.853(17) 2.019(19) 2.844(3) 162(3) 1_456
N5 H5 O5 0.871(17) 1.90(2) 2.734(3) 159(3) 2_656

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.064


_database_code_depnum_ccdc_archive 'CCDC 918592'