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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  from this site to visualise CIF-encoded structures and 
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data_cu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H38 Cu2 N8 O10, 8(H2 O)'
_chemical_formula_sum            'C26 H54 Cu2 N8 O18'
_chemical_formula_weight         893.87

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 '

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

_cell_length_a                   30.60(6)
_cell_length_b                   7.415(14)
_cell_length_c                   8.890(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2017(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.10

_exptl_crystal_description       columnar
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10933
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1377
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3586
_reflns_number_gt                2264
_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, 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. 
;
_SHELXL_refinement_description   
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups, All O(H,H,H,H,H,H,H,H) groups
2.a Riding coordinates:
 O1(H1A,H1B), O1W(H4WA,H2WA,H1WA,H1WB,H3WB,H2WB,H4WB,H3WA)
2.b Ternary CH refined with riding coordinates:
 C7(H7), C9(H9)
2.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), N2(H2A,H2B)
2.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
2.e X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
2.f Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_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^)+(0.0002P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_number_reflns         3586
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.44901(17) 0.3204(8) 0.6929(7) 0.0495(18) Uani 1 1 d . . .
H1 H 0.4380 0.3646 0.6026 0.059 Uiso 1 1 calc R . .
C2 C 0.47091(17) 0.1598(9) 0.6915(7) 0.0521(18) Uani 1 1 d . . .
H2 H 0.4743 0.0983 0.6011 0.063 Uiso 1 1 calc R . .
C3 C 0.48810(13) 0.0869(6) 0.8221(7) 0.0301(14) Uani 1 1 d . . .
C4 C 0.48211(16) 0.1869(8) 0.9536(7) 0.0365(16) Uani 1 1 d . . .
H4 H 0.4932 0.1453 1.0446 0.044 Uiso 1 1 calc R . .
C5 C 0.45935(15) 0.3495(9) 0.9470(6) 0.0345(15) Uani 1 1 d . . .
H5 H 0.4556 0.4137 1.0359 0.041 Uiso 1 1 calc R . .
C6 C 0.32189(19) 0.8058(9) 0.5253(8) 0.082(3) Uani 1 1 d . . .
H6A H 0.3239 0.7570 0.4255 0.123 Uiso 1 1 calc R . .
H6B H 0.3045 0.9136 0.5234 0.123 Uiso 1 1 calc R . .
H6C H 0.3085 0.7188 0.5906 0.123 Uiso 1 1 calc R . .
C7 C 0.36715(16) 0.8499(9) 0.5823(7) 0.0423(16) Uani 1 1 d . . .
H7 H 0.3824 0.9195 0.5046 0.051 Uiso 1 1 calc R . .
C8 C 0.36471(16) 0.9645(9) 0.7244(7) 0.0368(17) Uani 1 1 d . . .
C9 C 0.37841(16) 0.9589(8) 0.9964(7) 0.0418(18) Uani 1 1 d . . .
H9 H 0.3925 1.0770 0.9865 0.050 Uiso 1 1 calc R . .
C10 C 0.40781(17) 0.8385(10) 1.0962(7) 0.0477(17) Uani 1 1 d . . .
C11 C 0.33329(15) 0.9872(7) 1.0715(7) 0.0378(16) Uani 1 1 d . . .
H11A H 0.3377 1.0362 1.1715 0.045 Uiso 1 1 calc R . .
H11B H 0.3170 1.0753 1.0138 0.045 Uiso 1 1 calc R . .
C12 C 0.30658(15) 0.8170(8) 1.0838(6) 0.0414(18) Uani 1 1 d . . .
H12A H 0.3231 0.7282 1.1402 0.050 Uiso 1 1 calc R . .
H12B H 0.3018 0.7690 0.9837 0.050 Uiso 1 1 calc R . .
C13 C 0.26264(15) 0.8441(9) 1.1598(7) 0.0399(14) Uani 1 1 d . . .
Cu1 Cu 0.404286(19) 0.64152(9) 0.83034(8) 0.03538(19) Uani 1 1 d . . .
N1 N 0.44256(12) 0.4190(6) 0.8211(6) 0.0382(13) Uani 1 1 d . . .
N2 N 0.39194(13) 0.6784(6) 0.6081(5) 0.0415(13) Uani 1 1 d . . .
H2A H 0.4173 0.6823 0.5572 0.050 Uiso 1 1 calc R . .
H2B H 0.3763 0.5846 0.5729 0.050 Uiso 1 1 calc R . .
N3 N 0.37725(11) 0.8750(6) 0.8482(6) 0.0329(11) Uani 1 1 d . . .
N4 N 0.24484(14) 0.6964(7) 1.2185(5) 0.0546(17) Uani 1 1 d . . .
H4A H 0.2202 0.7029 1.2645 0.066 Uiso 1 1 calc R . .
H4B H 0.2580 0.5944 1.2105 0.066 Uiso 1 1 calc R . .
O1 O 0.34558(11) 0.4436(5) 0.8824(5) 0.0596(15) Uani 1 1 d . . .
H1A H 0.3454 0.3617 0.8205 0.089 Uiso 1 1 d R . .
H1B H 0.3611 0.4179 0.9561 0.089 Uiso 1 1 d R . .
O2 O 0.42042(11) 0.6876(5) 1.0428(4) 0.0455(12) Uani 1 1 d . . .
O3 O 0.41838(12) 0.8958(6) 1.2249(5) 0.0707(15) Uani 1 1 d . . .
O5 O 0.24547(11) 0.9940(5) 1.1675(6) 0.0576(13) Uani 1 1 d . . .
O4 O 0.35170(11) 1.1217(5) 0.7173(4) 0.0451(12) Uani 1 1 d . . .
O2W O 0.35149(16) 0.3422(7) 0.4632(5) 0.1013(18) Uani 1 1 d . . .
O3W O 0.52718(16) 0.3267(9) 0.3911(6) 0.125(2) Uani 1 1 d . . .
O4W O 0.43412(17) 0.2294(7) 0.3261(6) 0.122(2) Uani 1 1 d . . .
O1W O 0.28554(14) 0.3462(6) 0.2278(6) 0.121(2) Uani 1 1 d . . .
H4WA H 0.4156 0.2986 0.2879 0.182 Uiso 1 1 d R . .
H2WA H 0.3525 0.2745 0.5424 0.182 Uiso 1 1 d R . .
H1WA H 0.2757 0.2433 0.2026 0.182 Uiso 1 1 d R . .
H1WB H 0.2859 0.3515 0.3238 0.182 Uiso 1 1 d R . .
H3WB H 0.5270 0.2153 0.3813 0.182 Uiso 1 1 d R . .
H2WB H 0.3513 0.3610 0.3668 0.182 Uiso 1 1 d R . .
H4WB H 0.4603 0.2737 0.2891 0.182 Uiso 1 1 d R . .
H3WA H 0.5443 0.3729 0.3311 0.182 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.061(4) 0.049(5) 0.038(5) -0.007(4) -0.006(3) 0.029(3)
C2 0.066(4) 0.049(5) 0.041(4) -0.013(5) -0.003(3) 0.033(4)
C3 0.021(3) 0.030(4) 0.040(3) 0.002(4) 0.005(3) 0.005(2)
C4 0.036(3) 0.034(5) 0.039(4) 0.005(4) -0.007(3) 0.003(3)
C5 0.032(3) 0.034(4) 0.038(4) -0.007(4) 0.007(3) -0.006(3)
C6 0.078(5) 0.072(6) 0.096(6) -0.034(5) -0.043(4) 0.037(4)
C7 0.051(4) 0.029(4) 0.047(4) 0.004(4) 0.005(3) 0.014(4)
C8 0.026(3) 0.037(4) 0.047(5) -0.002(4) 0.015(3) -0.007(3)
C9 0.027(3) 0.037(4) 0.061(5) -0.010(4) 0.010(3) 0.003(3)
C10 0.022(3) 0.067(5) 0.054(4) -0.006(4) -0.008(3) -0.010(4)
C11 0.035(3) 0.036(4) 0.042(4) -0.013(3) 0.009(3) 0.001(3)
C12 0.029(3) 0.048(5) 0.047(4) -0.001(4) 0.002(3) 0.002(3)
C13 0.025(3) 0.043(4) 0.052(4) 0.000(5) 0.002(3) 0.003(3)
Cu1 0.0316(3) 0.0319(4) 0.0426(4) -0.0043(5) 0.0020(4) 0.0075(4)
N1 0.025(2) 0.040(3) 0.049(3) -0.001(4) 0.002(3) 0.007(2)
N2 0.050(3) 0.037(3) 0.038(3) -0.013(3) 0.006(2) 0.013(3)
N3 0.032(2) 0.026(3) 0.042(3) -0.008(4) 0.005(2) 0.002(2)
N4 0.043(3) 0.045(4) 0.076(5) 0.002(3) 0.015(3) 0.003(3)
O1 0.051(2) 0.044(3) 0.084(4) -0.021(3) -0.010(2) -0.002(2)
O2 0.045(2) 0.046(3) 0.045(3) -0.017(3) -0.0119(19) 0.018(2)
O3 0.064(3) 0.086(4) 0.062(3) -0.035(3) -0.021(2) 0.013(3)
O5 0.041(2) 0.041(3) 0.091(4) 0.006(3) 0.023(3) 0.014(2)
O4 0.061(3) 0.020(2) 0.054(3) 0.000(3) 0.012(2) 0.015(2)
O2W 0.170(5) 0.061(4) 0.073(4) 0.005(4) -0.037(3) 0.009(4)
O3W 0.120(4) 0.163(6) 0.092(4) -0.038(5) 0.014(3) -0.003(4)
O4W 0.143(4) 0.144(5) 0.080(4) -0.045(5) 0.026(4) -0.015(4)
O1W 0.144(4) 0.052(3) 0.167(6) -0.026(4) -0.071(4) 0.038(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.366(7) . ?
C1 N1 1.369(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(7) . ?
C3 C3 1.481(9) 2_655 ?
C4 C5 1.394(8) . ?
C4 H4 0.9300 . ?
C5 N1 1.335(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.511(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N2 1.499(7) . ?
C7 C8 1.524(8) . ?
C7 H7 0.9800 . ?
C8 O4 1.233(7) . ?
C8 N3 1.342(7) . ?
C9 N3 1.458(7) . ?
C9 C10 1.547(8) . ?
C9 C11 1.548(7) . ?
C9 H9 0.9800 . ?
C10 O3 1.263(7) . ?
C10 O2 1.275(7) . ?
C11 C12 1.507(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.518(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O5 1.232(6) . ?
C13 N4 1.330(7) . ?
Cu1 N3 1.925(5) . ?
Cu1 O2 1.982(5) . ?
Cu1 N1 2.025(5) . ?
Cu1 N2 2.030(5) . ?
Cu1 O1 2.365(5) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
O1 H1A 0.8200 . ?
O1 H1B 0.8316 . ?
O2W H2WA 0.8649 . ?
O2W H2WB 0.8680 . ?
O3W H3WB 0.8304 . ?
O3W H3WA 0.8218 . ?
O4W H4WA 0.8370 . ?
O4W H4WB 0.9253 . ?
O1W H1WA 0.8509 . ?
O1W H1WB 0.8541 . ?

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
C2 C1 N1 122.9(6) . . ?
C2 C1 H1 118.5 . . ?
N1 C1 H1 118.5 . . ?
C1 C2 C3 121.3(6) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 116.4(5) . . ?
C2 C3 C3 121.8(4) . 2_655 ?
C4 C3 C3 121.8(3) . 2_655 ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 124.2(6) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C6 109.4(5) . . ?
N2 C7 C8 111.8(5) . . ?
C6 C7 C8 110.7(5) . . ?
N2 C7 H7 108.3 . . ?
C6 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
O4 C8 N3 127.0(6) . . ?
O4 C8 C7 120.0(6) . . ?
N3 C8 C7 113.0(6) . . ?
N3 C9 C10 106.6(5) . . ?
N3 C9 C11 115.2(4) . . ?
C10 C9 C11 110.4(5) . . ?
N3 C9 H9 108.1 . . ?
C10 C9 H9 108.1 . . ?
C11 C9 H9 108.1 . . ?
O3 C10 O2 123.7(6) . . ?
O3 C10 C9 118.3(7) . . ?
O2 C10 C9 118.0(6) . . ?
C12 C11 C9 113.7(4) . . ?
C12 C11 H11A 108.8 . . ?
C9 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C9 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 113.7(5) . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
O5 C13 N4 123.2(5) . . ?
O5 C13 C12 121.4(6) . . ?
N4 C13 C12 115.4(5) . . ?
N3 Cu1 O2 82.74(19) . . ?
N3 Cu1 N1 169.90(17) . . ?
O2 Cu1 N1 92.0(2) . . ?
N3 Cu1 N2 83.07(19) . . ?
O2 Cu1 N2 161.94(17) . . ?
N1 Cu1 N2 100.2(2) . . ?
N3 Cu1 O1 102.4(2) . . ?
O2 Cu1 O1 96.29(16) . . ?
N1 Cu1 O1 86.7(2) . . ?
N2 Cu1 O1 97.62(17) . . ?
C5 N1 C1 115.8(5) . . ?
C5 N1 Cu1 120.2(5) . . ?
C1 N1 Cu1 123.6(4) . . ?
C7 N2 Cu1 110.9(3) . . ?
C7 N2 H2A 109.5 . . ?
Cu1 N2 H2A 109.5 . . ?
C7 N2 H2B 109.5 . . ?
Cu1 N2 H2B 109.5 . . ?
H2A N2 H2B 108.0 . . ?
C8 N3 C9 122.5(5) . . ?
C8 N3 Cu1 120.0(4) . . ?
C9 N3 Cu1 116.6(4) . . ?
C13 N4 H4A 120.0 . . ?
C13 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
Cu1 O1 H1A 109.5 . . ?
Cu1 O1 H1B 82.1 . . ?
H1A O1 H1B 111.3 . . ?
C10 O2 Cu1 115.5(4) . . ?
H2WA O2W H2WB 153.7 . . ?
H3WB O3W H3WA 110.6 . . ?
H4WA O4W H4WB 103.0 . . ?
H1WA O1W H1WB 108.1 . . ?

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
N2 H2A O3W 0.90 2.25 3.138(8) 168.6 2_665
N2 H2B O2W 0.90 2.18 3.067(8) 167.6 .
O1 H1B O2 0.83 2.81 3.248(6) 115.0 .
N4 H4A O4 0.86 2.29 3.060(8) 149.7 3_547
N4 H4B O1W 0.86 2.03 2.881(7) 170.3 1_556
O1 H1A O4 0.82 2.01 2.808(7) 164.0 1_545
O4W H4WA O2W 0.84 2.53 2.929(8) 110.8 .
O2W H2WA O4 0.86 1.92 2.788(7) 177.3 1_545
O1W H1WA O5 0.85 2.09 2.934(7) 171.7 1_544
O1W H1WB O2W 0.85 2.36 2.907(7) 122.3 .
O3W H3WB O3 0.83 2.33 2.771(7) 114.2 2_664
O2W H2WB O1W 0.87 2.36 2.907(7) 121.1 .
O4W H4WB O3W 0.93 2.27 2.994(10) 134.3 .
O1 H1B O2 0.83 2.81 3.248(6) 115.0 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 919835'
#######################################################################
#
#                 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_cu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Cu2 N4 O10, 2(H2 O)'
_chemical_formula_sum            'C36 H42 Cu2 N4 O12'
_chemical_formula_weight         849.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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 1 21/c 1'
_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                   7.3882(5)
_cell_length_b                   29.4687(19)
_cell_length_c                   8.6809(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.775(7)
_cell_angle_gamma                90.00
_cell_volume                     1862.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3315
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      25.10

_exptl_crystal_description       columnar
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7883
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3315
_reflns_number_gt                2585
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008) and Olex2 1.2'
_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. 
;
_SHELXL-olex2_refinement_description 
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and 
sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O5(H5)
3.b Free rotating group:
 O1W(H1Wa,H1Wb)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b)
3.d Me refined with riding coordinates:
 C18(H18a,H18b,H18c)
3.e Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16)
3.f Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c)
;
_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^)+(0.0420P)^2^+2.4171P] 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         3315
_refine_ls_number_parameters     248
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.132
_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
C1 C 0.7894(6) 0.77378(14) 0.1183(5) 0.0349(9) Uani 1 1 d . . .
C2 C 0.6598(6) 0.74717(15) 0.2006(6) 0.0491(12) Uani 1 1 d . . .
H2A H 0.6753 0.7151 0.1813 0.059 Uiso 1 1 calc R . .
H2B H 0.6929 0.7522 0.3123 0.059 Uiso 1 1 calc R . .
C3 C 0.4606(6) 0.75947(13) 0.1501(6) 0.0435(11) Uani 1 1 d . . .
H3A H 0.4304 0.7584 0.0370 0.052 Uiso 1 1 calc R . .
H3B H 0.3842 0.7375 0.1920 0.052 Uiso 1 1 calc R . .
C4 C 0.2867(5) 0.80864(13) 0.2800(5) 0.0321(9) Uani 1 1 d . . .
H4 H 0.2263 0.7819 0.2973 0.039 Uiso 1 1 calc R . .
C5 C 0.2203(5) 0.84939(13) 0.3400(4) 0.0313(9) Uani 1 1 d . . .
C6 C 0.0684(5) 0.84587(15) 0.4165(5) 0.0379(10) Uani 1 1 d . . .
H6 H 0.0183 0.8173 0.4268 0.045 Uiso 1 1 calc R . .
C7 C -0.0102(6) 0.88282(15) 0.4772(5) 0.0412(10) Uani 1 1 d . . .
C8 C 0.0698(6) 0.92441(15) 0.4618(5) 0.0450(11) Uani 1 1 d . . .
H8 H 0.0194 0.9499 0.5012 0.054 Uiso 1 1 calc R . .
C9 C 0.2234(6) 0.92999(14) 0.3894(5) 0.0407(10) Uani 1 1 d . . .
C10 C 0.3007(5) 0.89250(13) 0.3230(5) 0.0330(9) Uani 1 1 d . . .
C11 C 0.3022(7) 0.97523(16) 0.3810(7) 0.0696(17) Uani 1 1 d . . .
H11 H 0.4012 0.9779 0.3282 0.083 Uiso 1 1 calc R . .
C12 C 0.6981(9) 0.94953(19) 0.1282(9) 0.104(2) Uani 1 1 d U . .
H12 H 0.5985 0.9550 0.1783 0.125 Uiso 1 1 calc R . .
C13 C 0.7995(9) 0.98620(19) 0.0942(10) 0.109(3) Uani 1 1 d U . .
H13 H 0.7681 1.0152 0.1229 0.131 Uiso 1 1 calc R . .
C14 C 0.9444(6) 0.98053(13) 0.0195(5) 0.0401(10) Uani 1 1 d . . .
C15 C 0.9831(6) 0.93689(15) -0.0102(6) 0.0512(13) Uani 1 1 d . . .
H15 H 1.0844 0.9304 -0.0571 0.061 Uiso 1 1 calc R . .
C16 C 0.8759(6) 0.90197(15) 0.0273(6) 0.0499(13) Uani 1 1 d . . .
H16 H 0.9073 0.8726 0.0031 0.060 Uiso 1 1 calc R . .
C17 C -0.1758(7) 0.87772(18) 0.5568(6) 0.0602(14) Uani 1 1 d . . .
H17A H -0.2558 0.8548 0.5041 0.090 Uiso 1 1 calc R . .
H17B H -0.2403 0.9061 0.5530 0.090 Uiso 1 1 calc R . .
H17C H -0.1364 0.8690 0.6638 0.090 Uiso 1 1 calc R . .
C18 C 0.4239(8) 0.8775(2) -0.2315(6) 0.0811(19) Uani 1 1 d . . .
H18A H 0.3180 0.8773 -0.3127 0.122 Uiso 1 1 calc R . .
H18B H 0.5160 0.8577 -0.2598 0.122 Uiso 1 1 calc R . .
H18C H 0.4720 0.9078 -0.2179 0.122 Uiso 1 1 calc R . .
Cu1 Cu 0.56761(6) 0.855408(15) 0.14494(6) 0.03224(18) Uani 1 1 d . . .
N1 N 0.4212(4) 0.80513(10) 0.2046(4) 0.0314(7) Uani 1 1 d . . .
N2 N 0.7325(4) 0.90743(11) 0.0948(4) 0.0378(8) Uani 1 1 d . . .
O1 O 0.7436(4) 0.81380(9) 0.0742(4) 0.0458(8) Uani 1 1 d . . .
O2 O 0.9339(4) 0.75567(10) 0.0958(3) 0.0456(8) Uani 1 1 d . . .
O3 O 0.4379(4) 0.89857(9) 0.2492(3) 0.0425(7) Uani 1 1 d . . .
O4 O 0.2519(7) 1.00875(14) 0.4350(8) 0.127(2) Uani 1 1 d . . .
O5 O 0.3753(5) 0.86295(14) -0.0958(4) 0.0789(13) Uani 1 1 d . . .
H5 H 0.2781 0.8477 -0.1204 0.118 Uiso 1 1 d R . .
O1W O 0.0955(4) 0.80102(12) 0.8595(4) 0.0566(9) Uani 1 1 d G . .
H1WA H 0.0374 0.7878 0.7790 0.085 Uiso 1 1 d G . .
H1WB H 0.0470 0.7943 0.9386 0.085 Uiso 1 1 d G . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.041(2) 0.030(2) 0.036(2) -0.0046(19) 0.0113(19) -0.0042(19)
C2 0.053(3) 0.029(2) 0.071(3) 0.012(2) 0.027(3) 0.006(2)
C3 0.045(3) 0.024(2) 0.067(3) -0.008(2) 0.023(2) -0.0089(19)
C4 0.031(2) 0.026(2) 0.039(2) 0.0069(18) 0.0065(18) -0.0050(17)
C5 0.033(2) 0.029(2) 0.031(2) 0.0039(17) 0.0052(17) -0.0006(17)
C6 0.033(2) 0.039(3) 0.042(2) 0.006(2) 0.0083(19) -0.0053(18)
C7 0.037(2) 0.048(3) 0.042(3) 0.006(2) 0.016(2) 0.007(2)
C8 0.044(3) 0.042(3) 0.053(3) -0.001(2) 0.020(2) 0.006(2)
C9 0.042(2) 0.035(2) 0.048(3) 0.000(2) 0.015(2) 0.001(2)
C10 0.033(2) 0.031(2) 0.036(2) -0.0003(18) 0.0103(18) -0.0034(17)
C11 0.066(3) 0.036(3) 0.118(5) -0.016(3) 0.049(4) -0.003(2)
C12 0.101(4) 0.044(3) 0.199(7) -0.012(4) 0.112(5) -0.014(3)
C13 0.113(5) 0.033(3) 0.212(7) -0.013(4) 0.119(5) -0.012(3)
C14 0.041(2) 0.029(2) 0.055(3) 0.001(2) 0.021(2) -0.0045(19)
C15 0.050(3) 0.033(2) 0.080(4) -0.002(2) 0.039(3) -0.006(2)
C16 0.056(3) 0.025(2) 0.077(3) -0.005(2) 0.037(3) -0.007(2)
C17 0.055(3) 0.059(3) 0.074(4) 0.006(3) 0.034(3) 0.003(3)
C18 0.082(4) 0.109(5) 0.051(3) 0.012(3) 0.005(3) -0.023(4)
Cu1 0.0361(3) 0.0237(3) 0.0402(3) 0.0001(2) 0.0157(2) -0.0049(2)
N1 0.0356(18) 0.0220(17) 0.0373(19) -0.0010(14) 0.0086(15) -0.0033(14)
N2 0.0393(19) 0.0246(18) 0.054(2) -0.0009(16) 0.0207(17) -0.0039(15)
O1 0.0575(19) 0.0257(16) 0.063(2) 0.0036(14) 0.0353(17) -0.0001(14)
O2 0.0427(17) 0.0409(18) 0.057(2) -0.0003(15) 0.0193(15) 0.0044(14)
O3 0.0458(16) 0.0256(15) 0.064(2) -0.0035(14) 0.0307(15) -0.0071(13)
O4 0.106(4) 0.048(3) 0.251(7) -0.044(3) 0.098(4) -0.006(2)
O5 0.073(2) 0.116(3) 0.044(2) 0.014(2) -0.0023(18) -0.047(2)
O1W 0.054(2) 0.061(2) 0.057(2) -0.0083(18) 0.0169(18) -0.0224(17)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.238(5) . ?
C1 O1 1.268(5) . ?
C1 C2 1.508(6) . ?
C2 C3 1.507(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.471(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N1 1.283(5) . ?
C4 C5 1.429(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(5) . ?
C5 C10 1.421(5) . ?
C6 C7 1.380(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(6) . ?
C7 C17 1.511(6) . ?
C8 C9 1.397(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.411(5) . ?
C9 C11 1.461(6) . ?
C10 O3 1.300(4) . ?
C11 O4 1.180(6) . ?
C11 H11 0.9300 . ?
C12 N2 1.309(6) . ?
C12 C13 1.375(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.352(6) . ?
C14 C14 1.483(7) 3_775 ?
C15 C16 1.371(6) . ?
C15 H15 0.9300 . ?
C16 N2 1.305(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O5 1.358(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Cu1 O3 1.910(3) . ?
Cu1 N1 1.955(3) . ?
Cu1 O1 1.960(3) . ?
Cu1 N2 2.050(3) . ?
Cu1 O5 2.330(3) . ?
O5 H5 0.8433 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 123.1(4) . . ?
O2 C1 C2 119.0(4) . . ?
O1 C1 C2 117.9(4) . . ?
C3 C2 C1 113.9(4) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N1 C3 C2 111.3(4) . . ?
N1 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N1 C4 C5 126.7(3) . . ?
N1 C4 H4 116.7 . . ?
C5 C4 H4 116.7 . . ?
C6 C5 C10 119.9(4) . . ?
C6 C5 C4 117.6(3) . . ?
C10 C5 C4 122.5(3) . . ?
C7 C6 C5 123.0(4) . . ?
C7 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C8 C7 C6 116.7(4) . . ?
C8 C7 C17 121.8(4) . . ?
C6 C7 C17 121.4(4) . . ?
C7 C8 C9 122.9(4) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 C11 119.4(4) . . ?
C10 C9 C11 120.1(4) . . ?
O3 C10 C9 119.8(4) . . ?
O3 C10 C5 123.3(3) . . ?
C9 C10 C5 116.9(3) . . ?
O4 C11 C9 126.1(5) . . ?
O4 C11 H11 117.0 . . ?
C9 C11 H11 117.0 . . ?
N2 C12 C13 124.4(5) . . ?
N2 C12 H12 117.8 . . ?
C13 C12 H12 117.8 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 114.8(4) . . ?
C15 C14 C14 123.3(5) . 3_775 ?
C13 C14 C14 121.9(5) . 3_775 ?
C14 C15 C16 121.3(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
N2 C16 C15 124.0(4) . . ?
N2 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 Cu1 N1 91.98(12) . . ?
O3 Cu1 O1 167.86(14) . . ?
N1 Cu1 O1 92.02(12) . . ?
O3 Cu1 N2 88.09(12) . . ?
N1 Cu1 N2 176.47(14) . . ?
O1 Cu1 N2 87.22(12) . . ?
O3 Cu1 O5 94.76(15) . . ?
N1 Cu1 O5 91.67(13) . . ?
O1 Cu1 O5 96.58(15) . . ?
N2 Cu1 O5 91.84(13) . . ?
C4 N1 C3 116.7(3) . . ?
C4 N1 Cu1 125.8(3) . . ?
C3 N1 Cu1 117.3(2) . . ?
C16 N2 C12 114.8(4) . . ?
C16 N2 Cu1 124.1(3) . . ?
C12 N2 Cu1 121.2(3) . . ?
C1 O1 Cu1 130.1(3) . . ?
C10 O3 Cu1 129.6(2) . . ?
C18 O5 Cu1 126.7(3) . . ?
C18 O5 H5 106.7 . . ?
Cu1 O5 H5 122.7 . . ?
H1WA O1W H1WB 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O2 0.85 2.06 2.872(4) 159.8 1_456
O1W H1WA O2 0.85 2.08 2.921(5) 167.8 4_476
O5 H5 O1W 0.84 1.91 2.735(5) 164.4 1_554

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 919836'