# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_cuacp21c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H25 Cu3 N O11'
_chemical_formula_sum            'C14 H25 Cu3 N O11'
_chemical_formula_weight         573.97

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.2447(2)
_cell_length_b                   16.8075(4)
_cell_length_c                   15.6520(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.760(3)
_cell_angle_gamma                90.00
_cell_volume                     2157.99(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4051
_cell_measurement_theta_min      2.8773
_cell_measurement_theta_max      28.6017

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164
_exptl_absorpt_coefficient_mu    2.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4888
_exptl_absorpt_correction_T_max  0.5598
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1623
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10333
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3798
_reflns_number_gt                3352
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0229P)²+2.8409P] where P=(Fo²+2Fc²)/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         3798
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_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 0.90811(5) 0.26570(3) 0.20497(3) 0.01762(13) Uani 1 1 d . . .
Cu2 Cu 1.02038(5) 0.40767(3) 0.24040(3) 0.01786(13) Uani 1 1 d . . .
Cu3 Cu 0.98122(5) 0.51729(3) 0.40839(3) 0.01481(13) Uani 1 1 d . . .
C1 C 0.8488(4) 0.3277(2) 0.3681(3) 0.0169(8) Uani 1 1 d . . .
C2 C 0.7856(5) 0.3229(2) 0.4547(3) 0.0220(9) Uani 1 1 d . . .
H2A H 0.8732 0.3051 0.4974 0.033 Uiso 1 1 calc R . .
H2B H 0.6951 0.2849 0.4524 0.033 Uiso 1 1 calc R . .
H2C H 0.7475 0.3755 0.4708 0.033 Uiso 1 1 calc R . .
C3 C 0.6990(5) 0.3984(3) 0.1600(3) 0.0287(10) Uani 1 1 d . . .
C4 C 0.5368(6) 0.4322(3) 0.1232(4) 0.0581(16) Uani 1 1 d . . .
H4A H 0.5115 0.4133 0.0642 0.087 Uiso 1 1 calc R . .
H4B H 0.5425 0.4904 0.1235 0.087 Uiso 1 1 calc R . .
H4C H 0.4513 0.4147 0.1582 0.087 Uiso 1 1 calc R . .
C5 C 1.0716(5) 0.3485(3) 0.0779(3) 0.0237(9) Uani 1 1 d . . .
C6 C 1.1291(6) 0.3540(3) -0.0106(3) 0.0389(12) Uani 1 1 d . . .
H6A H 1.1204 0.4092 -0.0307 0.058 Uiso 1 1 calc R . .
H6B H 1.0612 0.3198 -0.0503 0.058 Uiso 1 1 calc R . .
H6C H 1.2429 0.3366 -0.0082 0.058 Uiso 1 1 calc R . .
C7 C 1.2301(4) 0.2780(2) 0.2887(2) 0.0199(9) Uani 1 1 d . . .
C8 C 1.3887(5) 0.2447(3) 0.3327(3) 0.0299(10) Uani 1 1 d . . .
H8A H 1.3865 0.1864 0.3294 0.045 Uiso 1 1 calc R . .
H8B H 1.4011 0.2612 0.3931 0.045 Uiso 1 1 calc R . .
H8C H 1.4807 0.2649 0.3040 0.045 Uiso 1 1 calc R . .
C9 C 1.1569(4) 0.5841(2) 0.2818(2) 0.0146(8) Uani 1 1 d . . .
C10 C 1.2260(5) 0.5854(2) 0.1971(3) 0.0262(10) Uani 1 1 d . . .
H10A H 1.1400 0.5991 0.1517 0.039 Uiso 1 1 calc R . .
H10B H 1.2702 0.5328 0.1855 0.039 Uiso 1 1 calc R . .
H10C H 1.3133 0.6251 0.1986 0.039 Uiso 1 1 calc R . .
O1 O 0.8146(3) 0.27231(15) 0.31529(19) 0.0252(7) Uani 1 1 d . . .
O2 O 0.9353(3) 0.38727(15) 0.35253(17) 0.0210(6) Uani 1 1 d . . .
O3 O 0.7193(3) 0.32460(17) 0.1510(2) 0.0325(7) Uani 1 1 d . . .
O4 O 0.8009(3) 0.44584(16) 0.1978(2) 0.0294(7) Uani 1 1 d . . .
O5 O 1.0205(3) 0.28165(16) 0.10037(18) 0.0257(7) Uani 1 1 d . . .
O6 O 1.0804(3) 0.41008(16) 0.12291(18) 0.0278(7) Uani 1 1 d . . .
O7 O 1.1174(3) 0.22982(16) 0.26692(18) 0.0230(6) Uani 1 1 d . . .
O8 O 1.2237(3) 0.35237(16) 0.27957(19) 0.0247(7) Uani 1 1 d . . .
O9 O 1.1026(3) 0.51672(14) 0.30572(16) 0.0167(6) Uani 1 1 d . . .
O10 O 1.1537(3) 0.64438(14) 0.32729(17) 0.0185(6) Uani 1 1 d . . .
O11 O 0.8511(3) 0.51941(14) 0.50447(16) 0.0160(6) Uani 1 1 d . . .
C11 C 0.7529(4) 0.5886(2) 0.4981(2) 0.0172(8) Uani 1 1 d . . .
H11A H 0.8215 0.6363 0.5115 0.021 Uiso 1 1 calc R . .
H11B H 0.6706 0.5858 0.5399 0.021 Uiso 1 1 calc R . .
C12 C 0.6680(4) 0.5950(2) 0.4071(2) 0.0181(8) Uani 1 1 d . . .
N1 N 0.8022(4) 0.5840(2) 0.3496(2) 0.0225(8) Uani 1 1 d . . .
H1A H 0.8430 0.6328 0.3361 0.027 Uiso 1 1 calc R . .
H1B H 0.7611 0.5597 0.2994 0.027 Uiso 1 1 calc R . .
C13 C 0.5455(5) 0.5282(2) 0.3881(3) 0.0251(9) Uani 1 1 d . . .
H13A H 0.5962 0.4773 0.4059 0.038 Uiso 1 1 calc R . .
H13B H 0.5107 0.5268 0.3264 0.038 Uiso 1 1 calc R . .
H13C H 0.4506 0.5374 0.4198 0.038 Uiso 1 1 calc R . .
C14 C 0.5854(5) 0.6759(2) 0.3923(3) 0.0266(10) Uani 1 1 d . . .
H14A H 0.5286 0.6778 0.3343 0.040 Uiso 1 1 calc R . .
H14B H 0.6679 0.7181 0.3987 0.040 Uiso 1 1 calc R . .
H14C H 0.5068 0.6838 0.4345 0.040 Uiso 1 1 calc R . .


_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 O3 1.963(3) . ?
Cu1 O1 1.964(3) . ?
Cu1 O5 1.978(3) . ?
Cu1 O7 1.986(3) . ?
Cu1 O10 2.150(2) 2_745 ?
Cu1 Cu2 2.5992(6) . ?
Cu2 O6 1.952(3) . ?
Cu2 O8 1.961(3) . ?
Cu2 O4 1.972(3) . ?
Cu2 O2 1.984(3) . ?
Cu2 O9 2.174(2) . ?
Cu3 O11 1.933(2) . ?
Cu3 O11 1.943(2) 3_766 ?
Cu3 O9 1.977(3) . ?
Cu3 N1 2.002(3) . ?
Cu3 O2 2.370(3) . ?
Cu3 Cu3 2.9119(9) 3_766 ?
C1 O1 1.257(4) . ?
C1 O2 1.267(4) . ?
C1 C2 1.503(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 O3 1.261(5) . ?
C3 O4 1.262(5) . ?
C3 C4 1.512(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O6 1.250(5) . ?
C5 O5 1.262(5) . ?
C5 C6 1.512(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O7 1.254(4) . ?
C7 O8 1.258(5) . ?
C7 C8 1.523(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O10 1.240(4) . ?
C9 O9 1.288(4) . ?
C9 C10 1.495(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O10 Cu1 2.150(2) 2_755 ?
O11 C11 1.415(4) . ?
O11 Cu3 1.943(2) 3_766 ?
C11 C12 1.528(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.506(5) . ?
C12 C13 1.520(5) . ?
C12 C14 1.528(5) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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 Cu1 O1 89.15(13) . . ?
O3 Cu1 O5 89.58(13) . . ?
O1 Cu1 O5 167.89(11) . . ?
O3 Cu1 O7 167.35(11) . . ?
O1 Cu1 O7 89.22(12) . . ?
O5 Cu1 O7 89.38(11) . . ?
O3 Cu1 O10 102.61(11) . 2_745 ?
O1 Cu1 O10 98.94(10) . 2_745 ?
O5 Cu1 O10 93.09(11) . 2_745 ?
O7 Cu1 O10 90.04(10) . 2_745 ?
O3 Cu1 Cu2 83.04(8) . . ?
O1 Cu1 Cu2 85.60(8) . . ?
O5 Cu1 Cu2 82.29(8) . . ?
O7 Cu1 Cu2 84.33(8) . . ?
O10 Cu1 Cu2 172.73(7) 2_745 . ?
O6 Cu2 O8 90.85(12) . . ?
O6 Cu2 O4 89.15(13) . . ?
O8 Cu2 O4 170.68(11) . . ?
O6 Cu2 O2 169.22(11) . . ?
O8 Cu2 O2 90.49(12) . . ?
O4 Cu2 O2 87.81(12) . . ?
O6 Cu2 O9 109.21(10) . . ?
O8 Cu2 O9 92.07(10) . . ?
O4 Cu2 O9 96.73(10) . . ?
O2 Cu2 O9 81.43(10) . . ?
O6 Cu2 Cu1 86.36(8) . . ?
O8 Cu2 Cu1 84.63(8) . . ?
O4 Cu2 Cu1 86.06(8) . . ?
O2 Cu2 Cu1 83.12(7) . . ?
O9 Cu2 Cu1 164.17(7) . . ?
O11 Cu3 O11 82.60(11) . 3_766 ?
O11 Cu3 O9 176.64(11) . . ?
O11 Cu3 O9 100.75(10) 3_766 . ?
O11 Cu3 N1 84.60(12) . . ?
O11 Cu3 N1 160.09(13) 3_766 . ?
O9 Cu3 N1 92.25(12) . . ?
O11 Cu3 O2 102.91(10) . . ?
O11 Cu3 O2 92.42(10) 3_766 . ?
O9 Cu3 O2 76.74(9) . . ?
N1 Cu3 O2 105.29(12) . . ?
O11 Cu3 Cu3 41.42(7) . 3_766 ?
O11 Cu3 Cu3 41.18(7) 3_766 3_766 ?
O9 Cu3 Cu3 141.93(8) . 3_766 ?
N1 Cu3 Cu3 124.39(10) . 3_766 ?
O2 Cu3 Cu3 100.17(7) . 3_766 ?
O1 C1 O2 123.5(4) . . ?
O1 C1 C2 118.5(3) . . ?
O2 C1 C2 117.9(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 O4 125.7(4) . . ?
O3 C3 C4 116.7(4) . . ?
O4 C3 C4 117.6(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O6 C5 O5 125.6(4) . . ?
O6 C5 C6 117.4(4) . . ?
O5 C5 C6 117.0(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7 C7 O8 126.1(4) . . ?
O7 C7 C8 117.7(4) . . ?
O8 C7 C8 116.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O10 C9 O9 121.6(3) . . ?
O10 C9 C10 122.0(3) . . ?
O9 C9 C10 116.4(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 O1 Cu1 122.5(2) . . ?
C1 O2 Cu2 124.2(2) . . ?
C1 O2 Cu3 136.9(2) . . ?
Cu2 O2 Cu3 96.28(10) . . ?
C3 O3 Cu1 123.8(3) . . ?
C3 O4 Cu2 119.9(3) . . ?
C5 O5 Cu1 123.2(3) . . ?
C5 O6 Cu2 120.5(3) . . ?
C7 O7 Cu1 121.4(3) . . ?
C7 O8 Cu2 122.1(2) . . ?
C9 O9 Cu3 116.8(2) . . ?
C9 O9 Cu2 134.9(2) . . ?
Cu3 O9 Cu2 103.12(10) . . ?
C9 O10 Cu1 131.1(2) . 2_755 ?
C11 O11 Cu3 108.6(2) . . ?
C11 O11 Cu3 132.2(2) . 3_766 ?
Cu3 O11 Cu3 97.40(11) . 3_766 ?
O11 C11 C12 109.2(3) . . ?
O11 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
O11 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
N1 C12 C13 107.8(3) . . ?
N1 C12 C14 111.3(3) . . ?
C13 C12 C14 110.6(3) . . ?
N1 C12 C11 104.6(3) . . ?
C13 C12 C11 111.3(3) . . ?
C14 C12 C11 111.1(3) . . ?
C12 N1 Cu3 110.3(2) . . ?
C12 N1 H1A 109.6 . . ?
Cu3 N1 H1A 109.6 . . ?
C12 N1 H1B 109.6 . . ?
Cu3 N1 H1B 109.6 . . ?
H1A N1 H1B 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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 Cu2 O6 -80.80(13) . . . . ?
O1 Cu1 Cu2 O6 -170.48(12) . . . . ?
O5 Cu1 Cu2 O6 9.72(12) . . . . ?
O7 Cu1 Cu2 O6 99.86(12) . . . . ?
O3 Cu1 Cu2 O8 -172.00(13) . . . . ?
O1 Cu1 Cu2 O8 98.32(12) . . . . ?
O5 Cu1 Cu2 O8 -81.48(12) . . . . ?
O7 Cu1 Cu2 O8 8.66(12) . . . . ?
O3 Cu1 Cu2 O4 8.59(13) . . . . ?
O1 Cu1 Cu2 O4 -81.09(12) . . . . ?
O5 Cu1 Cu2 O4 99.11(12) . . . . ?
O7 Cu1 Cu2 O4 -170.75(12) . . . . ?
O3 Cu1 Cu2 O2 96.86(12) . . . . ?
O1 Cu1 Cu2 O2 7.18(11) . . . . ?
O5 Cu1 Cu2 O2 -172.62(11) . . . . ?
O7 Cu1 Cu2 O2 -82.48(11) . . . . ?
O3 Cu1 Cu2 O9 109.4(3) . . . . ?
O1 Cu1 Cu2 O9 19.7(3) . . . . ?
O5 Cu1 Cu2 O9 -160.1(3) . . . . ?
O7 Cu1 Cu2 O9 -69.9(3) . . . . ?
O2 C1 O1 Cu1 5.9(5) . . . . ?
C2 C1 O1 Cu1 -173.4(2) . . . . ?
O3 Cu1 O1 C1 -92.3(3) . . . . ?
O5 Cu1 O1 C1 -8.2(7) . . . . ?
O7 Cu1 O1 C1 75.2(3) . . . . ?
O10 Cu1 O1 C1 165.1(3) 2_745 . . . ?
Cu2 Cu1 O1 C1 -9.2(3) . . . . ?
O1 C1 O2 Cu2 4.1(5) . . . . ?
C2 C1 O2 Cu2 -176.6(2) . . . . ?
O1 C1 O2 Cu3 161.0(3) . . . . ?
C2 C1 O2 Cu3 -19.7(5) . . . . ?
O6 Cu2 O2 C1 4.3(8) . . . . ?
O8 Cu2 O2 C1 -92.8(3) . . . . ?
O4 Cu2 O2 C1 78.0(3) . . . . ?
O9 Cu2 O2 C1 175.2(3) . . . . ?
Cu1 Cu2 O2 C1 -8.3(3) . . . . ?
O6 Cu2 O2 Cu3 -160.0(6) . . . . ?
O8 Cu2 O2 Cu3 102.85(11) . . . . ?
O4 Cu2 O2 Cu3 -86.32(11) . . . . ?
O9 Cu2 O2 Cu3 10.82(9) . . . . ?
Cu1 Cu2 O2 Cu3 -172.62(8) . . . . ?
O11 Cu3 O2 C1 3.5(4) . . . . ?
O11 Cu3 O2 C1 86.5(3) 3_766 . . . ?
O9 Cu3 O2 C1 -173.0(4) . . . . ?
N1 Cu3 O2 C1 -84.3(4) . . . . ?
Cu3 Cu3 O2 C1 45.8(3) 3_766 . . . ?
O11 Cu3 O2 Cu2 164.45(10) . . . . ?
O11 Cu3 O2 Cu2 -112.59(11) 3_766 . . . ?
O9 Cu3 O2 Cu2 -12.11(10) . . . . ?
N1 Cu3 O2 Cu2 76.60(13) . . . . ?
Cu3 Cu3 O2 Cu2 -153.32(8) 3_766 . . . ?
O4 C3 O3 Cu1 6.5(7) . . . . ?
C4 C3 O3 Cu1 -172.4(4) . . . . ?
O1 Cu1 O3 C3 75.1(4) . . . . ?
O5 Cu1 O3 C3 -92.8(4) . . . . ?
O7 Cu1 O3 C3 -7.6(8) . . . . ?
O10 Cu1 O3 C3 174.1(3) 2_745 . . . ?
Cu2 Cu1 O3 C3 -10.6(3) . . . . ?
O3 C3 O4 Cu2 5.2(6) . . . . ?
C4 C3 O4 Cu2 -175.9(4) . . . . ?
O6 Cu2 O4 C3 76.6(3) . . . . ?
O2 Cu2 O4 C3 -93.1(3) . . . . ?
O9 Cu2 O4 C3 -174.2(3) . . . . ?
Cu1 Cu2 O4 C3 -9.8(3) . . . . ?
O6 C5 O5 Cu1 10.8(6) . . . . ?
C6 C5 O5 Cu1 -170.0(3) . . . . ?
O3 Cu1 O5 C5 69.6(3) . . . . ?
O1 Cu1 O5 C5 -14.4(7) . . . . ?
O7 Cu1 O5 C5 -97.8(3) . . . . ?
O10 Cu1 O5 C5 172.2(3) 2_745 . . . ?
Cu2 Cu1 O5 C5 -13.5(3) . . . . ?
O5 C5 O6 Cu2 2.5(6) . . . . ?
C6 C5 O6 Cu2 -176.7(3) . . . . ?
O8 Cu2 O6 C5 74.9(3) . . . . ?
O4 Cu2 O6 C5 -95.8(3) . . . . ?
O2 Cu2 O6 C5 -22.2(8) . . . . ?
O9 Cu2 O6 C5 167.4(3) . . . . ?
Cu1 Cu2 O6 C5 -9.7(3) . . . . ?
O8 C7 O7 Cu1 4.3(6) . . . . ?
C8 C7 O7 Cu1 -177.6(3) . . . . ?
O3 Cu1 O7 C7 -12.5(7) . . . . ?
O1 Cu1 O7 C7 -95.2(3) . . . . ?
O5 Cu1 O7 C7 72.8(3) . . . . ?
O10 Cu1 O7 C7 165.9(3) 2_745 . . . ?
Cu2 Cu1 O7 C7 -9.5(3) . . . . ?
O7 C7 O8 Cu2 7.5(6) . . . . ?
C8 C7 O8 Cu2 -170.7(3) . . . . ?
O6 Cu2 O8 C7 -97.3(3) . . . . ?
O2 Cu2 O8 C7 72.0(3) . . . . ?
O9 Cu2 O8 C7 153.4(3) . . . . ?
Cu1 Cu2 O8 C7 -11.1(3) . . . . ?
O10 C9 O9 Cu3 9.9(4) . . . . ?
C10 C9 O9 Cu3 -171.1(2) . . . . ?
O10 C9 O9 Cu2 159.7(2) . . . . ?
C10 C9 O9 Cu2 -21.3(5) . . . . ?
O11 Cu3 O9 C9 -100.2(2) 3_766 . . . ?
N1 Cu3 O9 C9 64.6(3) . . . . ?
O2 Cu3 O9 C9 169.8(3) . . . . ?
Cu3 Cu3 O9 C9 -100.6(2) 3_766 . . . ?
O11 Cu3 O9 Cu2 101.24(11) 3_766 . . . ?
N1 Cu3 O9 Cu2 -93.91(13) . . . . ?
O2 Cu3 O9 Cu2 11.27(9) . . . . ?
Cu3 Cu3 O9 Cu2 100.90(12) 3_766 . . . ?
O6 Cu2 O9 C9 12.4(3) . . . . ?
O8 Cu2 O9 C9 104.0(3) . . . . ?
O4 Cu2 O9 C9 -79.0(3) . . . . ?
O2 Cu2 O9 C9 -165.8(3) . . . . ?
Cu1 Cu2 O9 C9 -178.4(2) . . . . ?
O6 Cu2 O9 Cu3 164.91(11) . . . . ?
O8 Cu2 O9 Cu3 -103.47(12) . . . . ?
O4 Cu2 O9 Cu3 73.46(13) . . . . ?
O2 Cu2 O9 Cu3 -13.29(11) . . . . ?
Cu1 Cu2 O9 Cu3 -25.9(3) . . . . ?
O9 C9 O10 Cu1 -138.1(3) . . . 2_755 ?
C10 C9 O10 Cu1 42.9(5) . . . 2_755 ?
O11 Cu3 O11 C11 139.3(3) 3_766 . . . ?
N1 Cu3 O11 C11 -25.4(2) . . . . ?
O2 Cu3 O11 C11 -129.9(2) . . . . ?
Cu3 Cu3 O11 C11 139.3(3) 3_766 . . . ?
O11 Cu3 O11 Cu3 0.0 3_766 . . 3_766 ?
N1 Cu3 O11 Cu3 -164.72(13) . . . 3_766 ?
O2 Cu3 O11 Cu3 90.80(11) . . . 3_766 ?
Cu3 O11 C11 C12 48.7(3) . . . . ?
Cu3 O11 C11 C12 167.9(2) 3_766 . . . ?
O11 C11 C12 N1 -49.6(4) . . . . ?
O11 C11 C12 C13 66.6(4) . . . . ?
O11 C11 C12 C14 -169.8(3) . . . . ?
C13 C12 N1 Cu3 -90.9(3) . . . . ?
C14 C12 N1 Cu3 147.7(3) . . . . ?
C11 C12 N1 Cu3 27.7(3) . . . . ?
O11 Cu3 N1 C12 -2.8(2) . . . . ?
O11 Cu3 N1 C12 -53.0(5) 3_766 . . . ?
O9 Cu3 N1 C12 176.0(2) . . . . ?
O2 Cu3 N1 C12 99.1(2) . . . . ?
Cu3 Cu3 N1 C12 -15.0(3) 3_766 . . . ?

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
N1 H1A O10 0.92 2.59 3.124(4) 117.8 .
N1 H1A O7 0.92 2.34 3.165(4) 149.4 2_755
N1 H1B O4 0.92 2.53 3.322(4) 144.4 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 976195'
