# 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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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_sad
#TrackingRef 'web_deposit_cif_file_0_Dr.BiswajitDey_1326995837.1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34H36Cu2N4O8,2(C17H20CuN2O5), 6(H2 O)'

_chemical_formula_sum            'C68 H88 Cu4 N8 O24'
_chemical_formula_weight         1655.62

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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   10.4804(4)
_cell_length_b                   13.7007(5)
_cell_length_c                   14.5785(5)
_cell_angle_alpha                75.3680(10)
_cell_angle_beta                 76.0860(10)
_cell_angle_gamma                70.7130(10)
_cell_volume                     1883.27(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7040
_cell_measurement_theta_min      1.47
_cell_measurement_theta_max      29.88

_exptl_crystal_description       Needle
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   'Sadabs(Sheldrick, 1996)'


_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17452
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         29.88
_reflns_number_total             7040
_reflns_number_gt                4050
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'

_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^)+(0.0994P)^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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7040
_refine_ls_number_parameters     469
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1559
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_restrained_S_all      1.006
_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
C1 C 0.3630(5) 0.2989(5) 0.5465(5) 0.0667(14) Uani 1 1 d . . .
C2 C 0.4010(5) 0.3162(5) 0.4369(5) 0.0729(17) Uani 1 1 d . . .
H2 H 0.3289 0.3047 0.4125 0.087 Uiso 1 1 calc R . .
C3 C 0.4058(4) 0.4291(4) 0.3934(4) 0.0564(13) Uani 1 1 d . . .
C4 C 1.1919(4) 0.3082(4) 0.1385(4) 0.0580(13) Uani 1 1 d . . .
C5 C 1.2162(7) 0.1901(6) 0.1780(5) 0.0811(18) Uani 1 1 d DU . .
H5 H 1.3041 0.1635 0.2011 0.097 Uiso 1 1 calc R . .
C6 C 1.2282(4) 0.1332(4) 0.0989(4) 0.0547(11) Uani 1 1 d . . .
C7 C 0.6669(5) 0.2393(5) 0.7112(4) 0.0649(13) Uani 1 1 d . . .
H7 H 0.5779 0.2337 0.7258 0.078 Uiso 1 1 calc R . .
C8 C 0.7490(6) 0.1923(6) 0.7787(5) 0.0718(15) Uani 1 1 d . . .
H8 H 0.7163 0.1560 0.8380 0.086 Uiso 1 1 calc R . .
C9 C 0.8811(6) 0.1991(5) 0.7580(5) 0.0730(15) Uani 1 1 d . . .
H9 H 0.9388 0.1677 0.8034 0.088 Uiso 1 1 calc R . .
C10 C 0.9276(5) 0.2535(5) 0.6682(4) 0.0655(14) Uani 1 1 d . . .
H10 H 1.0170 0.2582 0.6523 0.079 Uiso 1 1 calc R . .
C11 C 0.8363(4) 0.3011(4) 0.6023(4) 0.0528(12) Uani 1 1 d . . .
C12 C 0.8703(4) 0.3624(4) 0.5072(4) 0.0530(12) Uani 1 1 d . . .
C13 C 0.9979(4) 0.3789(5) 0.4699(4) 0.0610(13) Uani 1 1 d . . .
H13 H 1.0684 0.3501 0.5058 0.073 Uiso 1 1 calc R . .
C14 C 1.0189(5) 0.4371(6) 0.3808(5) 0.0764(18) Uani 1 1 d . . .
H14 H 1.1044 0.4481 0.3551 0.092 Uiso 1 1 calc R . .
C15 C 0.9120(5) 0.4812(6) 0.3268(4) 0.0707(15) Uani 1 1 d . . .
H15 H 0.9244 0.5216 0.2655 0.085 Uiso 1 1 calc R . .
C16 C 0.7871(5) 0.4616(5) 0.3694(4) 0.0655(14) Uani 1 1 d . . .
H16 H 0.7148 0.4894 0.3350 0.079 Uiso 1 1 calc R . .
C17 C 0.8062(4) 0.4999(4) 0.0970(4) 0.0512(10) Uani 1 1 d . . .
H17 H 0.8878 0.5142 0.0946 0.061 Uiso 1 1 calc R . .
C18 C 0.6846(5) 0.5762(4) 0.1157(4) 0.0658(14) Uani 1 1 d . . .
H18 H 0.6846 0.6416 0.1233 0.079 Uiso 1 1 calc R . .
C19 C 0.5625(5) 0.5545(4) 0.1229(4) 0.0636(14) Uani 1 1 d . . .
H19 H 0.4790 0.6045 0.1365 0.076 Uiso 1 1 calc R . .
C20 C 0.5667(4) 0.4572(4) 0.1097(4) 0.0587(12) Uani 1 1 d . . .
H20 H 0.4857 0.4406 0.1153 0.070 Uiso 1 1 calc R . .
C21 C 0.6915(4) 0.3850(4) 0.0880(3) 0.0464(9) Uani 1 1 d . . .
C22 C 0.7110(4) 0.2796(4) 0.0706(4) 0.0506(10) Uani 1 1 d . . .
C23 C 0.6035(5) 0.2423(5) 0.0687(5) 0.0659(14) Uani 1 1 d . . .
H23 H 0.5132 0.2846 0.0777 0.079 Uiso 1 1 calc R . .
C24 C 0.6341(5) 0.1408(5) 0.0532(5) 0.0725(16) Uani 1 1 d . . .
H24 H 0.5640 0.1140 0.0517 0.087 Uiso 1 1 calc R . .
C25 C 0.7649(6) 0.0812(5) 0.0403(6) 0.0800(19) Uani 1 1 d . . .
H25 H 0.7859 0.0130 0.0297 0.096 Uiso 1 1 calc R . .
C26 C 0.8676(5) 0.1210(4) 0.0428(5) 0.0698(16) Uani 1 1 d . . .
H26 H 0.9581 0.0791 0.0342 0.084 Uiso 1 1 calc R . .
N1 N 0.7071(4) 0.2929(4) 0.6255(3) 0.0571(11) Uani 1 1 d . . .
N2 N 0.7663(3) 0.4040(4) 0.4581(3) 0.0563(11) Uani 1 1 d . . .
N3 N 0.8121(3) 0.4072(3) 0.0823(3) 0.0435(8) Uani 1 1 d . . .
N4 N 0.8406(3) 0.2199(3) 0.0575(3) 0.0556(10) Uani 1 1 d . . .
O1 O 0.4435(4) 0.3153(4) 0.5920(3) 0.0762(12) Uani 1 1 d . . .
O2 O 0.2608(4) 0.2739(4) 0.5850(4) 0.0885(14) Uani 1 1 d . . .
O1W O 1.0215(3) 0.3397(3) -0.1006(3) 0.0623(9) Uani 1 1 d . . .
H1W1 H 0.9577 0.3499 -0.1288 0.075 Uiso 1 1 d R . .
H2W1 H 1.0918 0.2821 -0.1419 0.075 Uiso 1 1 d R . .
O3 O 0.4923(3) 0.4594(3) 0.4233(3) 0.0573(9) Uani 1 1 d . . .
O2W O 0.7786(4) 0.4444(3) -0.1614(3) 0.0684(10) Uani 1 1 d . . .
H1W2 H 0.7582 0.4429 -0.2139 0.082 Uiso 1 1 d R . .
H2W2 H 0.7693 0.5082 -0.1611 0.082 Uiso 1 1 d R . .
O4 O 0.3336(4) 0.4855(4) 0.3367(3) 0.0731(12) Uani 1 1 d . . .
O3W O 1.2092(5) 0.2123(5) -0.2115(4) 0.109(2) Uani 1 1 d . . .
H1W3 H 1.2333 0.2273 -0.2722 0.131 Uiso 1 1 d RD . .
H2W3 H 1.1784 0.1594 -0.1993 0.131 Uiso 1 1 d RD . .
O5 O 1.0914(3) 0.3569(2) 0.0960(3) 0.0553(8) Uani 1 1 d . . .
O6 O 1.2725(4) 0.3510(4) 0.1535(4) 0.0904(16) Uani 1 1 d . . .
O7 O 1.1312(3) 0.1607(3) 0.0523(3) 0.0626(10) Uani 1 1 d . . .
O8 O 1.3347(4) 0.0614(3) 0.0806(4) 0.0727(11) Uani 1 1 d . . .
Cu1 Cu 0.59027(5) 0.37597(5) 0.52752(4) 0.0547(2) Uani 1 1 d . . .
Cu2 Cu 0.98150(4) 0.28970(4) 0.05778(4) 0.04472(18) Uani 1 1 d . . .
C27 C 0.5328(8) 0.2332(8) 0.4101(8) 0.130(3) Uani 1 1 d DU . .
H27A H 0.6050 0.2503 0.4281 0.156 Uiso 1 1 calc R . .
H27B H 0.5246 0.1673 0.4518 0.156 Uiso 1 1 calc R . .
C28 C 0.5769(14) 0.2142(14) 0.3253(10) 0.189(5) Uani 1 1 d DU . .
H28A H 0.5977 0.2765 0.2839 0.226 Uiso 1 1 calc R . .
H28B H 0.5026 0.2041 0.3034 0.226 Uiso 1 1 calc R . .
C29 C 0.7036(17) 0.1196(14) 0.3095(12) 0.209(6) Uani 1 1 d DU . .
H29A H 0.7456 0.1314 0.2423 0.251 Uiso 1 1 calc R . .
H29B H 0.7690 0.1191 0.3469 0.251 Uiso 1 1 calc R . .
C30 C 0.684(3) 0.0128(19) 0.3341(13) 0.282(10) Uani 1 1 d DU . .
H30A H 0.7712 -0.0391 0.3255 0.423 Uiso 1 1 calc R . .
H30B H 0.6277 0.0086 0.2927 0.423 Uiso 1 1 calc R . .
H30C H 0.6392 -0.0001 0.3999 0.423 Uiso 1 1 calc R . .
C31 C 1.1064(15) 0.1688(11) 0.2626(8) 0.160(4) Uani 1 1 d DU . .
H31A H 1.1000 0.2146 0.3055 0.192 Uiso 1 1 calc R . .
H31B H 1.0212 0.1958 0.2373 0.192 Uiso 1 1 calc R . .
C32 C 1.102(2) 0.0646(15) 0.3262(13) 0.231(6) Uani 1 1 d DU . .
H32A H 1.1610 0.0103 0.2906 0.278 Uiso 1 1 calc R . .
H32B H 1.0093 0.0603 0.3351 0.278 Uiso 1 1 calc R . .
C33 C 1.142(2) 0.035(2) 0.4254(14) 0.296(9) Uani 1 1 d DU . .
H33A H 1.1543 -0.0384 0.4552 0.355 Uiso 1 1 calc R . .
H33B H 1.0845 0.0812 0.4694 0.355 Uiso 1 1 calc R . .
C34 C 1.282(2) 0.064(3) 0.370(2) 0.387(15) Uani 1 1 d DU . .
H34A H 1.3319 0.0659 0.4169 0.580 Uiso 1 1 calc R . .
H34B H 1.2607 0.1309 0.3284 0.580 Uiso 1 1 calc R . .
H34C H 1.3376 0.0107 0.3334 0.580 Uiso 1 1 calc R . .
O4W O 1.4391(5) 0.1136(4) -0.1209(4) 0.0899(14) Uani 1 1 d . . .
H1W4 H 1.3707 0.1479 -0.1489 0.108 Uiso 1 1 d R . .
H2W4 H 1.4088 0.0985 -0.0611 0.108 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 0.037(2) 0.077(4) 0.093(4) -0.016(3) -0.026(2) -0.017(2)
C2 0.048(2) 0.080(4) 0.107(5) -0.041(4) -0.028(3) -0.013(2)
C3 0.0305(18) 0.085(4) 0.061(3) -0.031(3) -0.0108(18) -0.011(2)
C4 0.0358(19) 0.063(3) 0.083(3) -0.032(3) -0.019(2) -0.0059(19)
C5 0.070(3) 0.081(4) 0.095(4) -0.019(4) -0.049(3) 0.001(3)
C6 0.0352(19) 0.044(2) 0.083(3) -0.010(2) -0.015(2) -0.0080(16)
C7 0.044(2) 0.072(3) 0.082(4) -0.011(3) -0.016(2) -0.019(2)
C8 0.055(3) 0.083(4) 0.078(4) -0.009(3) -0.016(3) -0.021(3)
C9 0.061(3) 0.081(4) 0.080(4) -0.004(3) -0.039(3) -0.014(3)
C10 0.041(2) 0.085(4) 0.075(4) -0.015(3) -0.023(2) -0.014(2)
C11 0.0305(17) 0.068(3) 0.067(3) -0.025(3) -0.0157(18) -0.0086(18)
C12 0.0303(17) 0.070(3) 0.066(3) -0.028(3) -0.0138(18) -0.0087(18)
C13 0.0316(19) 0.091(4) 0.065(3) -0.018(3) -0.009(2) -0.021(2)
C14 0.035(2) 0.110(5) 0.090(4) -0.030(4) -0.006(2) -0.024(3)
C15 0.040(2) 0.107(5) 0.067(3) -0.014(3) -0.009(2) -0.025(3)
C16 0.037(2) 0.097(4) 0.065(3) -0.018(3) -0.015(2) -0.017(2)
C17 0.041(2) 0.049(2) 0.065(3) -0.015(2) -0.0104(18) -0.0120(17)
C18 0.060(3) 0.049(3) 0.089(4) -0.028(3) -0.016(3) -0.003(2)
C19 0.039(2) 0.060(3) 0.087(4) -0.025(3) -0.009(2) 0.001(2)
C20 0.0278(18) 0.058(3) 0.083(3) -0.015(3) -0.0089(19) -0.0022(18)
C21 0.0266(16) 0.052(2) 0.063(3) -0.012(2) -0.0137(16) -0.0091(15)
C22 0.0316(18) 0.056(3) 0.066(3) -0.017(2) -0.0061(17) -0.0125(17)
C23 0.036(2) 0.072(3) 0.100(4) -0.021(3) -0.024(2) -0.017(2)
C24 0.050(3) 0.074(4) 0.109(5) -0.022(3) -0.021(3) -0.029(2)
C25 0.056(3) 0.064(3) 0.136(6) -0.042(4) -0.019(3) -0.019(2)
C26 0.040(2) 0.050(3) 0.128(5) -0.035(3) -0.016(3) -0.0086(19)
N1 0.0332(16) 0.071(3) 0.074(3) -0.023(2) -0.0150(17) -0.0140(16)
N2 0.0271(15) 0.081(3) 0.068(3) -0.026(2) -0.0106(15) -0.0128(16)
N3 0.0278(14) 0.0445(18) 0.059(2) -0.0124(17) -0.0115(13) -0.0075(13)
N4 0.0305(16) 0.053(2) 0.092(3) -0.028(2) -0.0135(17) -0.0094(14)
O1 0.0392(17) 0.113(3) 0.091(3) -0.013(3) -0.0256(17) -0.034(2)
O2 0.056(2) 0.103(4) 0.116(4) 0.001(3) -0.036(2) -0.037(2)
O1W 0.0415(16) 0.077(2) 0.072(2) -0.022(2) -0.0205(15) -0.0081(15)
O3 0.0307(13) 0.082(2) 0.069(2) -0.0229(19) -0.0192(13) -0.0154(14)
O2W 0.0508(18) 0.074(2) 0.080(2) -0.020(2) -0.0269(17) -0.0025(17)
O4 0.0512(19) 0.101(3) 0.077(2) -0.022(2) -0.0312(18) -0.016(2)
O3W 0.063(3) 0.145(5) 0.101(3) -0.051(4) -0.028(2) 0.023(3)
O5 0.0368(14) 0.0463(16) 0.090(2) -0.0177(17) -0.0253(14) -0.0071(12)
O6 0.050(2) 0.084(3) 0.160(5) -0.057(3) -0.047(2) -0.0034(19)
O7 0.0354(14) 0.0528(18) 0.106(3) -0.032(2) -0.0278(16) 0.0023(13)
O8 0.0435(17) 0.053(2) 0.118(3) -0.021(2) -0.0328(19) 0.0077(15)
Cu1 0.0265(2) 0.0755(4) 0.0673(4) -0.0169(3) -0.0160(2) -0.0135(2)
Cu2 0.0256(2) 0.0422(3) 0.0701(4) -0.0163(2) -0.0141(2) -0.00605(17)
C27 0.073(4) 0.139(7) 0.200(8) -0.114(7) -0.029(5) 0.006(4)
C28 0.138(7) 0.207(9) 0.199(8) -0.104(8) -0.030(7) 0.029(7)
C29 0.197(10) 0.205(11) 0.193(9) -0.117(9) -0.035(8) 0.045(10)
C30 0.339(19) 0.282(19) 0.173(12) -0.066(15) -0.079(14) 0.020(19)
C31 0.193(8) 0.129(7) 0.125(6) -0.006(6) -0.034(7) -0.014(7)
C32 0.251(10) 0.195(10) 0.198(10) 0.009(9) -0.053(10) -0.023(11)
C33 0.273(14) 0.261(13) 0.244(13) 0.056(12) -0.042(12) -0.013(14)
C34 0.26(2) 0.35(2) 0.38(2) 0.07(2) -0.035(19) 0.01(2)
O4W 0.061(2) 0.075(3) 0.112(4) 0.002(3) -0.029(2) 0.003(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.198(7) . ?
C1 O1 1.293(6) . ?
C1 C2 1.527(10) . ?
C2 C27 1.510(8) . ?
C2 C3 1.529(9) . ?
C2 H2 0.9800 . ?
C3 O4 1.201(6) . ?
C3 O3 1.310(5) . ?
C4 O5 1.256(6) . ?
C4 O6 1.259(6) . ?
C4 C5 1.530(9) . ?
C5 C6 1.508(7) . ?
C5 C31 1.512(13) . ?
C5 H5 0.9800 . ?
C6 O8 1.245(5) . ?
C6 O7 1.260(6) . ?
C7 N1 1.329(8) . ?
C7 C8 1.358(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.405(7) . ?
C10 H10 0.9300 . ?
C11 N1 1.350(6) . ?
C11 C12 1.459(8) . ?
C12 N2 1.336(6) . ?
C12 C13 1.386(6) . ?
C13 C14 1.352(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.405(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(8) . ?
C15 H15 0.9300 . ?
C16 N2 1.343(8) . ?
C16 H16 0.9300 . ?
C17 N3 1.320(6) . ?
C17 C18 1.374(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9300 . ?
C21 N3 1.373(5) . ?
C21 C22 1.468(6) . ?
C22 N4 1.331(5) . ?
C22 C23 1.390(6) . ?
C23 C24 1.386(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.340(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.370(7) . ?
C25 H25 0.9300 . ?
C26 N4 1.350(6) . ?
C26 H26 0.9300 . ?
N1 Cu1 1.984(5) . ?
N2 Cu1 1.987(4) . ?
N3 Cu2 1.992(3) . ?
N4 Cu2 2.008(3) . ?
O1 Cu1 1.923(4) . ?
O1W Cu2 2.214(4) . ?
O1W H1W1 0.8235 . ?
O1W H2W1 1.0826 . ?
O3 Cu1 1.940(4) . ?
O3 Cu1 2.362(3) 2_666 ?
O2W H1W2 0.8499 . ?
O2W H2W2 0.8479 . ?
O3W H1W3 0.8500 . ?
O3W H2W3 0.8500 . ?
O5 Cu2 1.938(3) . ?
O7 Cu2 1.942(3) . ?
Cu1 O3 2.362(3) 2_666 ?
C27 C28 1.273(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.537(14) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.488(19) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.502(17) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.520(17) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.62(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O4W H1W4 0.8500 . ?
O4W H2W4 0.8500 . ?

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 123.9(6) . . ?
O2 C1 C2 119.4(4) . . ?
O1 C1 C2 116.6(5) . . ?
C27 C2 C1 108.5(6) . . ?
C27 C2 C3 114.1(6) . . ?
C1 C2 C3 111.8(4) . . ?
C27 C2 H2 107.4 . . ?
C1 C2 H2 107.4 . . ?
C3 C2 H2 107.4 . . ?
O4 C3 O3 123.1(5) . . ?
O4 C3 C2 121.8(4) . . ?
O3 C3 C2 115.1(5) . . ?
O5 C4 O6 124.1(5) . . ?
O5 C4 C5 118.5(4) . . ?
O6 C4 C5 117.3(5) . . ?
C6 C5 C31 112.1(7) . . ?
C6 C5 C4 110.3(5) . . ?
C31 C5 C4 111.5(7) . . ?
C6 C5 H5 107.6 . . ?
C31 C5 H5 107.6 . . ?
C4 C5 H5 107.6 . . ?
O8 C6 O7 121.9(4) . . ?
O8 C6 C5 118.9(4) . . ?
O7 C6 C5 119.1(4) . . ?
N1 C7 C8 123.4(5) . . ?
N1 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C9 119.0(6) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 119.2(6) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 118.6(5) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N1 C11 C10 120.4(5) . . ?
N1 C11 C12 115.3(4) . . ?
C10 C11 C12 124.3(4) . . ?
N2 C12 C13 121.8(5) . . ?
N2 C12 C11 114.2(4) . . ?
C13 C12 C11 124.0(4) . . ?
C14 C13 C12 119.3(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.3(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 116.9(6) . . ?
C16 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
N2 C16 C15 122.7(5) . . ?
N2 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
N3 C17 C18 122.9(4) . . ?
N3 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 118.8(4) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
N3 C21 C20 120.9(4) . . ?
N3 C21 C22 113.8(3) . . ?
C20 C21 C22 125.3(4) . . ?
N4 C22 C23 121.2(4) . . ?
N4 C22 C21 115.3(3) . . ?
C23 C22 C21 123.5(4) . . ?
C24 C23 C22 118.4(5) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
N4 C26 C25 121.6(4) . . ?
N4 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C7 N1 C11 119.4(5) . . ?
C7 N1 Cu1 126.4(3) . . ?
C11 N1 Cu1 114.0(4) . . ?
C12 N2 C16 118.9(4) . . ?
C12 N2 Cu1 115.1(4) . . ?
C16 N2 Cu1 126.0(3) . . ?
C17 N3 C21 118.7(3) . . ?
C17 N3 Cu2 126.3(3) . . ?
C21 N3 Cu2 114.9(3) . . ?
C22 N4 C26 119.2(4) . . ?
C22 N4 Cu2 115.2(3) . . ?
C26 N4 Cu2 125.6(3) . . ?
C1 O1 Cu1 122.8(4) . . ?
Cu2 O1W H1W1 116.4 . . ?
Cu2 O1W H2W1 117.4 . . ?
H1W1 O1W H2W1 93.9 . . ?
C3 O3 Cu1 123.2(4) . . ?
C3 O3 Cu1 117.1(3) . 2_666 ?
Cu1 O3 Cu1 99.63(11) . 2_666 ?
H1W2 O2W H2W2 107.1 . . ?
H1W3 O3W H2W3 107.7 . . ?
C4 O5 Cu2 124.4(3) . . ?
C6 O7 Cu2 123.7(3) . . ?
O1 Cu1 O3 92.72(16) . . ?
O1 Cu1 N1 92.63(18) . . ?
O3 Cu1 N1 174.35(15) . . ?
O1 Cu1 N2 166.53(19) . . ?
O3 Cu1 N2 93.19(17) . . ?
N1 Cu1 N2 81.20(18) . . ?
O1 Cu1 O3 100.86(16) . 2_666 ?
O3 Cu1 O3 80.37(11) . 2_666 ?
N1 Cu1 O3 100.37(13) . 2_666 ?
N2 Cu1 O3 92.06(14) . 2_666 ?
O5 Cu2 O7 92.10(12) . . ?
O5 Cu2 N3 91.81(12) . . ?
O7 Cu2 N3 170.17(17) . . ?
O5 Cu2 N4 163.51(16) . . ?
O7 Cu2 N4 93.11(14) . . ?
N3 Cu2 N4 80.74(13) . . ?
O5 Cu2 O1W 100.88(14) . . ?
O7 Cu2 O1W 91.59(16) . . ?
N3 Cu2 O1W 96.53(15) . . ?
N4 Cu2 O1W 94.60(16) . . ?
C28 C27 C2 123.3(10) . . ?
C28 C27 H27A 106.5 . . ?
C2 C27 H27A 106.5 . . ?
C28 C27 H27B 106.5 . . ?
C2 C27 H27B 106.5 . . ?
H27A C27 H27B 106.5 . . ?
C27 C28 C29 118.2(12) . . ?
C27 C28 H28A 107.8 . . ?
C29 C28 H28A 107.8 . . ?
C27 C28 H28B 107.8 . . ?
C29 C28 H28B 107.8 . . ?
H28A C28 H28B 107.1 . . ?
C30 C29 C28 118(2) . . ?
C30 C29 H29A 107.8 . . ?
C28 C29 H29A 107.8 . . ?
C30 C29 H29B 107.8 . . ?
C28 C29 H29B 107.8 . . ?
H29A C29 H29B 107.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C5 127.3(13) . . ?
C32 C31 H31A 105.5 . . ?
C5 C31 H31A 105.5 . . ?
C32 C31 H31B 105.5 . . ?
C5 C31 H31B 105.5 . . ?
H31A C31 H31B 106.1 . . ?
C31 C32 C33 120.8(19) . . ?
C31 C32 H32A 107.1 . . ?
C33 C32 H32A 107.1 . . ?
C31 C32 H32B 107.1 . . ?
C33 C32 H32B 107.1 . . ?
H32A C32 H32B 106.8 . . ?
C32 C33 C34 85.6(15) . . ?
C32 C33 H33A 114.4 . . ?
C34 C33 H33A 114.4 . . ?
C32 C33 H33B 114.4 . . ?
C34 C33 H33B 114.4 . . ?
H33A C33 H33B 111.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H1W4 O4W H2W4 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.648
_diffrn_reflns_theta_full        29.88
_diffrn_measured_fraction_theta_full 0.648
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.062


_database_code_depnum_ccdc_archive 'CCDC 863736'