# Electronic Supplementary Material (ESI) for Chemical Communications
# 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
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  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_a



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            
'C16 H17 Cu N7 O10'

_chemical_formula_weight         530.91



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           Orthorhombic

_symmetry_space_group_name_H-M   P2(1)2(1)2(1)



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   5.7467(5)

_cell_length_b                   17.9631(16)

_cell_length_c                   20.3944(19)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     2105.3(3)

_cell_formula_units_Z            4

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    4529

_cell_measurement_theta_min      3.02

_cell_measurement_theta_max      26.94


_exptl_crystal_description       block

_exptl_crystal_colour            blue

_exptl_crystal_size_max          0.40

_exptl_crystal_size_mid          0.32

_exptl_crystal_size_min          0.21

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.675

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1084

_exptl_absorpt_coefficient_mu    1.109

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6653

_exptl_absorpt_correction_T_max  0.8005

_exptl_absorpt_process_details   sadabs



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      296(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  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            12029

_diffrn_reflns_av_R_equivalents  0.0277

_diffrn_reflns_av_sigmaI/netI    0.0362

_diffrn_reflns_limit_h_min       -6

_diffrn_reflns_limit_h_max       6

_diffrn_reflns_limit_k_min       -18

_diffrn_reflns_limit_k_max       20

_diffrn_reflns_limit_l_min       -24

_diffrn_reflns_limit_l_max       24

_diffrn_reflns_theta_min         2.30

_diffrn_reflns_theta_max         25.50

_reflns_number_total             3809

_reflns_number_gt                3486

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0387P)^2^+0.1145P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881'

_refine_ls_abs_structure_Flack   0.009(12)

_refine_ls_number_reflns         3809

_refine_ls_number_parameters     308

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0327

_refine_ls_R_factor_gt           0.0277

_refine_ls_wR_factor_ref         0.0720

_refine_ls_wR_factor_gt          0.0697

_refine_ls_goodness_of_fit_ref   1.057

_refine_ls_restrained_S_all      1.057

_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 0.64423(4) 0.996168(12) 0.791511(9) 0.02597(5) Uani 1 1 d . . .
O1 O 0.5416(2) 1.04654(7) 0.71096(6) 0.0290(3) Uani 1 1 d . . .
O2 O 0.8013(2) 0.96765(7) 0.67106(6) 0.0406(4) Uani 1 1 d . . .
O3 O 0.8242(2) 0.89712(7) 0.53668(7) 0.0366(4) Uani 1 1 d . . .
O4 O 1.1125(2) 0.97677(8) 0.55613(7) 0.0445(4) Uani 1 1 d . . .
H4 H 1.1898 0.9384 0.5575 0.067 Uiso 1 1 calc R . .
O5 O 0.9572(3) 0.98612(9) 0.42067(7) 0.0630(5) Uani 1 1 d . . .
O6 O 0.7222(2) 1.05970(7) 0.36453(6) 0.0347(4) Uani 1 1 d . . .
O7 O 0.1239(3) 1.20241(9) 0.47180(7) 0.0513(4) Uani 1 1 d . . .
O8 O 0.1280(3) 1.21599(9) 0.57640(7) 0.0685(5) Uani 1 1 d . . .
O9 O 0.3785(3) 0.86046(10) 0.56338(11) 0.0847(7) Uani 1 1 d . . .
H1W H 0.5192 0.8697 0.5535 0.127 Uiso 1 1 d R . .
H2W H 0.3614 0.8138 0.5583 0.127 Uiso 1 1 d R . .
O10 O 0.8886(4) 0.80231(10) 0.41919(11) 0.0995(8) Uani 1 1 d . . .
H3W H 0.8907 0.8350 0.4493 0.149 Uiso 1 1 d R . .
H4W H 0.9501 0.8217 0.3854 0.149 Uiso 1 1 d R . .
N1 N 0.2027(3) 1.18854(10) 0.52616(8) 0.0379(5) Uani 1 1 d . . .
N2 N 0.3892(3) 0.92110(8) 0.78148(7) 0.0282(4) Uani 1 1 d . . .
N3 N 0.1565(3) 0.84509(8) 0.73080(7) 0.0278(4) Uani 1 1 d . . .
N4 N 0.2203(3) 0.80861(9) 0.78665(8) 0.0368(4) Uani 1 1 d . . .
N5 N -0.1437(3) 0.65906(8) 0.72423(7) 0.0313(4) Uani 1 1 d . . .
N6 N -0.2420(3) 0.62383(10) 0.67207(8) 0.0391(5) Uani 1 1 d . . .
N7 N 0.0929(3) 0.56893(9) 0.70135(7) 0.0322(4) Uani 1 1 d . . .
C1 C 0.6161(3) 1.05116(9) 0.59707(8) 0.0230(4) Uani 1 1 d . . .
C2 C 0.7333(3) 1.02623(10) 0.54076(8) 0.0260(5) Uani 1 1 d . . .
C3 C 0.6788(3) 1.05796(10) 0.47982(8) 0.0266(5) Uani 1 1 d . . .
C4 C 0.5086(3) 1.11230(10) 0.47500(9) 0.0290(5) Uani 1 1 d . . .
H4A H 0.4720 1.1332 0.4346 0.035 Uiso 1 1 calc R . .
C5 C 0.3948(3) 1.13472(10) 0.53067(9) 0.0273(5) Uani 1 1 d . . .
C6 C 0.4474(3) 1.10643(10) 0.59151(9) 0.0274(5) Uani 1 1 d . . .
H6 H 0.3710 1.1240 0.6286 0.033 Uiso 1 1 calc R . .
C7 C 0.6606(3) 1.01853(9) 0.66372(8) 0.0251(4) Uani 1 1 d . . .
C8 C 0.8954(3) 0.96024(11) 0.54442(8) 0.0281(5) Uani 1 1 d . . .
C9 C 0.8004(4) 1.03224(11) 0.41797(9) 0.0340(5) Uani 1 1 d . . .
C10 C 0.3579(4) 0.85670(11) 0.81526(9) 0.0360(5) Uani 1 1 d . . .
H10 H 0.4286 0.8475 0.8555 0.043 Uiso 1 1 calc R . .
C11 C 0.2571(3) 0.91079(11) 0.72854(9) 0.0281(5) Uani 1 1 d . . .
H11 H 0.2387 0.9451 0.6948 0.034 Uiso 1 1 calc R . .
C12 C 0.0128(4) 0.80910(11) 0.68064(9) 0.0326(5) Uani 1 1 d . . .
H12A H 0.0885 0.7634 0.6669 0.039 Uiso 1 1 calc R . .
H12B H 0.0035 0.8416 0.6427 0.039 Uiso 1 1 calc R . .
C13 C -0.2321(3) 0.79088(11) 0.70339(11) 0.0376(5) Uani 1 1 d . . .
H13A H -0.2978 0.8348 0.7239 0.045 Uiso 1 1 calc R . .
H13B H -0.3263 0.7795 0.6652 0.045 Uiso 1 1 calc R . .
C14 C -0.2503(4) 0.72641(11) 0.75121(10) 0.0366(5) Uani 1 1 d . . .
H14A H -0.1732 0.7396 0.7919 0.044 Uiso 1 1 calc R . .
H14B H -0.4128 0.7168 0.7609 0.044 Uiso 1 1 calc R . .
C15 C 0.0516(4) 0.62648(11) 0.74079(10) 0.0328(5) Uani 1 1 d . . .
H15 H 0.1474 0.6414 0.7751 0.039 Uiso 1 1 calc R . .
C16 C -0.0942(4) 0.57026(11) 0.66010(10) 0.0375(6) Uani 1 1 d . . .
H16 H -0.1146 0.5360 0.6264 0.045 Uiso 1 1 calc 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


































Cu1 0.03190(10) 0.02839(11) 0.01762(9) 0.00103(10) -0.00404(8) -0.00033(11)
O1 0.0342(6) 0.0339(7) 0.0188(6) 0.0002(6) -0.0002(6) 0.0015(6)
O2 0.0509(8) 0.0412(8) 0.0296(7) 0.0028(6) -0.0019(6) 0.0190(7)
O3 0.0338(7) 0.0291(7) 0.0469(8) -0.0050(6) 0.0051(7) 0.0024(7)
O4 0.0249(7) 0.0464(9) 0.0620(9) -0.0009(7) -0.0034(7) -0.0009(6)
O5 0.0751(10) 0.0779(11) 0.0360(8) 0.0079(8) 0.0200(7) 0.0437(10)
O6 0.0447(8) 0.0384(8) 0.0210(6) -0.0023(6) 0.0070(6) -0.0004(7)
O7 0.0595(9) 0.0587(9) 0.0358(7) 0.0042(7) -0.0097(8) 0.0267(9)
O8 0.0872(12) 0.0804(11) 0.0380(8) -0.0006(8) 0.0100(9) 0.0543(10)
O9 0.0334(9) 0.0648(11) 0.156(2) 0.0158(12) 0.0150(12) 0.0072(10)
O10 0.1285(18) 0.0671(12) 0.1031(15) -0.0294(11) 0.0471(14) -0.0210(14)
N1 0.0454(10) 0.0376(10) 0.0307(9) 0.0023(8) 0.0029(8) 0.0103(8)
N2 0.0304(8) 0.0300(8) 0.0241(7) 0.0004(6) -0.0014(7) 0.0003(7)
N3 0.0302(8) 0.0279(8) 0.0254(7) 0.0032(6) -0.0024(7) -0.0010(8)
N4 0.0433(10) 0.0361(9) 0.0310(8) 0.0106(8) -0.0043(8) -0.0047(8)
N5 0.0301(8) 0.0276(8) 0.0363(9) 0.0014(6) -0.0044(8) -0.0024(8)
N6 0.0358(9) 0.0389(10) 0.0425(10) -0.0004(8) -0.0099(8) -0.0004(8)
N7 0.0378(9) 0.0302(8) 0.0287(8) 0.0013(7) -0.0070(7) 0.0014(7)
C1 0.0266(9) 0.0218(9) 0.0207(8) 0.0001(7) -0.0001(8) -0.0002(8)
C2 0.0270(9) 0.0272(11) 0.0240(9) 0.0009(7) 0.0017(8) -0.0046(8)
C3 0.0284(10) 0.0282(10) 0.0232(8) -0.0006(7) 0.0054(8) -0.0025(8)
C4 0.0372(10) 0.0306(11) 0.0191(9) 0.0031(8) -0.0005(8) -0.0008(9)
C5 0.0340(11) 0.0253(10) 0.0227(8) 0.0003(7) 0.0021(8) 0.0043(8)
C6 0.0369(10) 0.0275(10) 0.0177(8) -0.0028(8) 0.0046(8) 0.0017(8)
C7 0.0295(9) 0.0245(10) 0.0212(8) 0.0003(7) -0.0027(8) -0.0019(8)
C8 0.0261(10) 0.0361(11) 0.0221(9) 0.0017(8) 0.0065(8) 0.0015(9)
C9 0.0415(12) 0.0354(11) 0.0250(9) -0.0013(8) 0.0098(8) -0.0026(9)
C10 0.0376(11) 0.0433(12) 0.0273(9) 0.0075(8) -0.0041(9) -0.0053(10)
C11 0.0274(9) 0.0275(10) 0.0295(10) 0.0048(8) -0.0026(8) 0.0009(8)
C12 0.0398(11) 0.0287(11) 0.0293(10) 0.0003(8) -0.0034(9) 0.0009(9)
C13 0.0323(10) 0.0267(11) 0.0539(13) 0.0005(10) -0.0089(10) 0.0014(8)
C14 0.0317(10) 0.0324(11) 0.0456(12) -0.0045(9) 0.0047(10) 0.0017(9)
C15 0.0376(10) 0.0251(10) 0.0357(10) 0.0016(9) -0.0080(9) 0.0003(9)
C16 0.0390(12) 0.0385(12) 0.0350(10) -0.0029(9) -0.0088(9) -0.0008(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 O6 1.9530(13) 2_675 ?
Cu1 O1 1.9660(12) . ?
Cu1 N2 2.0020(15) . ?
Cu1 N7 2.0031(16) 3_656 ?
O1 C7 1.284(2) . ?
O2 C7 1.229(2) . ?
O3 C8 1.216(2) . ?
O4 C8 1.305(2) . ?
O4 H4 0.8200 . ?
O5 C9 1.225(3) . ?
O6 C9 1.278(2) . ?
O6 Cu1 1.9530(13) 2_674 ?
O7 N1 1.223(2) . ?
O8 N1 1.216(2) . ?
O9 H1W 0.8500 . ?
O9 H2W 0.8500 . ?
O10 H3W 0.8501 . ?
O10 H4W 0.8500 . ?
N1 C5 1.470(3) . ?
N2 C11 1.333(2) . ?
N2 C10 1.358(2) . ?
N3 C11 1.315(2) . ?
N3 N4 1.364(2) . ?
N3 C12 1.465(2) . ?
N4 C10 1.308(3) . ?
N5 C15 1.310(3) . ?
N5 N6 1.360(2) . ?
N5 C14 1.464(2) . ?
N6 C16 1.306(3) . ?
N7 C15 1.331(2) . ?
N7 C16 1.365(2) . ?
N7 Cu1 2.0031(16) 3_646 ?
C1 C6 1.392(3) . ?
C1 C2 1.405(2) . ?
C1 C7 1.502(2) . ?
C2 C3 1.403(2) . ?
C2 C8 1.509(3) . ?
C3 C4 1.385(3) . ?
C3 C9 1.514(3) . ?
C4 C5 1.371(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.374(2) . ?
C6 H6 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.518(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.518(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?



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





















































































O6 Cu1 O1 172.54(5) 2_675 . ?
O6 Cu1 N2 91.12(6) 2_675 . ?
O1 Cu1 N2 90.30(6) . . ?
O6 Cu1 N7 89.04(6) 2_675 3_656 ?
O1 Cu1 N7 89.23(6) . 3_656 ?
N2 Cu1 N7 177.57(6) . 3_656 ?
C7 O1 Cu1 106.68(11) . . ?
C8 O4 H4 109.5 . . ?
C9 O6 Cu1 108.28(12) . 2_674 ?
H1W O9 H2W 105.9 . . ?
H3W O10 H4W 107.2 . . ?
O8 N1 O7 123.40(18) . . ?
O8 N1 C5 118.62(16) . . ?
O7 N1 C5 117.96(16) . . ?
C11 N2 C10 102.53(16) . . ?
C11 N2 Cu1 126.39(12) . . ?
C10 N2 Cu1 128.23(13) . . ?
C11 N3 N4 110.01(15) . . ?
C11 N3 C12 128.27(15) . . ?
N4 N3 C12 121.50(15) . . ?
C10 N4 N3 102.58(15) . . ?
C15 N5 N6 110.46(16) . . ?
C15 N5 C14 129.12(17) . . ?
N6 N5 C14 120.31(16) . . ?
C16 N6 N5 102.64(16) . . ?
C15 N7 C16 102.61(16) . . ?
C15 N7 Cu1 126.67(13) . 3_646 ?
C16 N7 Cu1 130.56(13) . 3_646 ?
C6 C1 C2 119.65(15) . . ?
C6 C1 C7 118.07(15) . . ?
C2 C1 C7 122.25(15) . . ?
C3 C2 C1 119.18(16) . . ?
C3 C2 C8 120.05(15) . . ?
C1 C2 C8 120.39(15) . . ?
C4 C3 C2 120.46(16) . . ?
C4 C3 C9 118.79(16) . . ?
C2 C3 C9 120.73(17) . . ?
C5 C4 C3 119.01(17) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C4 C5 C6 122.29(18) . . ?
C4 C5 N1 119.96(16) . . ?
C6 C5 N1 117.70(16) . . ?
C5 C6 C1 119.36(17) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
O2 C7 O1 123.37(16) . . ?
O2 C7 C1 120.82(16) . . ?
O1 C7 C1 115.81(15) . . ?
O3 C8 O4 123.90(18) . . ?
O3 C8 C2 121.25(16) . . ?
O4 C8 C2 114.85(17) . . ?
O5 C9 O6 123.91(18) . . ?
O5 C9 C3 120.55(17) . . ?
O6 C9 C3 115.49(17) . . ?
N4 C10 N2 114.59(17) . . ?
N4 C10 H10 122.7 . . ?
N2 C10 H10 122.7 . . ?
N3 C11 N2 110.29(16) . . ?
N3 C11 H11 124.9 . . ?
N2 C11 H11 124.9 . . ?
N3 C12 C13 113.85(16) . . ?
N3 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 115.14(17) . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N5 C14 C13 111.13(17) . . ?
N5 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
N5 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N5 C15 N7 110.11(17) . . ?
N5 C15 H15 124.9 . . ?
N7 C15 H15 124.9 . . ?
N6 C16 N7 114.18(18) . . ?
N6 C16 H16 122.9 . . ?
N7 C16 H16 122.9 . . ?



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





































































O6 Cu1 O1 C7 8.1(5) 2_675 . . . ?
N2 Cu1 O1 C7 -92.84(12) . . . . ?
N7 Cu1 O1 C7 84.77(12) 3_656 . . . ?
O6 Cu1 N2 C11 -160.49(15) 2_675 . . . ?
O1 Cu1 N2 C11 12.19(15) . . . . ?
N7 Cu1 N2 C11 -66.7(15) 3_656 . . . ?
O6 Cu1 N2 C10 -3.01(16) 2_675 . . . ?
O1 Cu1 N2 C10 169.67(16) . . . . ?
N7 Cu1 N2 C10 90.8(15) 3_656 . . . ?
C11 N3 N4 C10 0.5(2) . . . . ?
C12 N3 N4 C10 175.53(17) . . . . ?
C15 N5 N6 C16 0.0(2) . . . . ?
C14 N5 N6 C16 176.53(17) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C7 C1 C2 C3 178.39(16) . . . . ?
C6 C1 C2 C8 -172.62(16) . . . . ?
C7 C1 C2 C8 5.4(3) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C8 C2 C3 C4 171.89(17) . . . . ?
C1 C2 C3 C9 -179.64(17) . . . . ?
C8 C2 C3 C9 -6.6(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C9 C3 C4 C5 178.75(18) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C3 C4 C5 N1 -175.83(17) . . . . ?
O8 N1 C5 C4 -169.1(2) . . . . ?
O7 N1 C5 C4 12.1(3) . . . . ?
O8 N1 C5 C6 13.4(3) . . . . ?
O7 N1 C5 C6 -165.43(19) . . . . ?
C4 C5 C6 C1 -2.3(3) . . . . ?
N1 C5 C6 C1 175.13(17) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
C7 C1 C6 C5 -176.81(17) . . . . ?
Cu1 O1 C7 O2 2.9(2) . . . . ?
Cu1 O1 C7 C1 -177.90(12) . . . . ?
C6 C1 C7 O2 177.25(17) . . . . ?
C2 C1 C7 O2 -0.8(3) . . . . ?
C6 C1 C7 O1 -2.0(2) . . . . ?
C2 C1 C7 O1 179.93(16) . . . . ?
C3 C2 C8 O3 -84.5(2) . . . . ?
C1 C2 C8 O3 88.4(2) . . . . ?
C3 C2 C8 O4 95.3(2) . . . . ?
C1 C2 C8 O4 -91.8(2) . . . . ?
Cu1 O6 C9 O5 9.4(2) 2_674 . . . ?
Cu1 O6 C9 C3 -168.00(13) 2_674 . . . ?
C4 C3 C9 O5 177.53(19) . . . . ?
C2 C3 C9 O5 -3.9(3) . . . . ?
C4 C3 C9 O6 -4.9(3) . . . . ?
C2 C3 C9 O6 173.61(17) . . . . ?
N3 N4 C10 N2 -0.7(2) . . . . ?
C11 N2 C10 N4 0.7(2) . . . . ?
Cu1 N2 C10 N4 -160.94(14) . . . . ?
N4 N3 C11 N2 -0.1(2) . . . . ?
C12 N3 C11 N2 -174.73(17) . . . . ?
C10 N2 C11 N3 -0.3(2) . . . . ?
Cu1 N2 C11 N3 161.75(12) . . . . ?
C11 N3 C12 C13 -120.2(2) . . . . ?
N4 N3 C12 C13 65.7(2) . . . . ?
N3 C12 C13 C14 -72.8(2) . . . . ?
C15 N5 C14 C13 107.7(2) . . . . ?
N6 N5 C14 C13 -68.1(2) . . . . ?
C12 C13 C14 N5 -55.5(2) . . . . ?
N6 N5 C15 N7 0.0(2) . . . . ?
C14 N5 C15 N7 -176.16(18) . . . . ?
C16 N7 C15 N5 0.0(2) . . . . ?
Cu1 N7 C15 N5 -175.76(12) 3_646 . . . ?
N5 N6 C16 N7 0.0(2) . . . . ?
C15 N7 C16 N6 0.0(2) . . . . ?
Cu1 N7 C16 N6 175.53(13) 3_646 . . . ?



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





O10 H4W N6 0.85 2.34 3.120(3) 153.4 4_666
O10 H3W O3 0.85 2.14 2.963(2) 163.9 .
O9 H2W O10 0.85 2.14 2.946(3) 157.8 4_466
O9 H1W O3 0.85 1.85 2.701(2) 175.0 .
O4 H4 O9 0.82 1.78 2.593(2) 174.8 1_655



_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.983

_refine_diff_density_max         0.244

_refine_diff_density_min         -0.248

_refine_diff_density_rms         0.046

_database_code_depnum_ccdc_archive 'CCDC 926307'