# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Prof Barbara Sieklucka'
_publ_contact_author_address     
;
Faculty of Chemistry
Jagiellonian University
Ingardena 3
Krakow
30-060
POLAND
;

_publ_contact_author_email       SIEKLUCK@CHEMIA.UJ.EDU.PL

_publ_section_title              
;
An unprecedented copper (I,II) octacyanotungstate(V)
2-D network: crystal structure and magnetism of
[CuII(tren)]{CuI[WV(CN)8]}*1.5H2O
;
loop_
_publ_author_name
'Barbara Sieklucka'
'Maria Balanda'
'Tomasz Korzeniak'
'Kazimierz Kowalski'
'Robert Pelka'
;
K.Stadnicka
;
'Krzysztof Tomala'

data_cur6w5
_database_code_depnum_ccdc_archive 'CCDC 264537'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H36 Cu4 N24 W2'
_chemical_formula_sum            'C28 H42 Cu4 N24 O3 W2'
_chemical_formula_weight         1384.72

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'

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

_cell_length_a                   25.6673(2)
_cell_length_b                   13.4786(3)
_cell_length_c                   13.5486(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4687.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6704
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664
_exptl_absorpt_coefficient_mu    6.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3192
_exptl_absorpt_correction_T_max  0.7297
_exptl_absorpt_process_details   
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'

_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  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f and \o scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12131
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         30.04
_reflns_number_total             6621
_reflns_number_gt                4413
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR-92 (ALTOMARE et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep3 (Farrugia)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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     
'w=1/[\s^2^(Fo^2^)+(0.0504P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6621
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002

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
W1 W 0.419728(9) -0.510552(12) 0.230759(13) 0.02196(7) Uani 1 1 d . . .
Cu2 Cu 0.48754(3) -0.23345(4) 0.00261(4) 0.03018(16) Uani 1 1 d . . .
Cu3 Cu 0.61947(3) -0.48362(5) 0.28807(5) 0.03806(18) Uani 1 1 d . . .
C11 C 0.4509(2) -0.6210(4) 0.1333(3) 0.0338(13) Uani 1 1 d . . .
C12 C 0.4345(2) -0.3834(4) 0.1392(4) 0.0305(12) Uani 1 1 d . . .
C13 C 0.3515(2) -0.4333(4) 0.2796(4) 0.0411(14) Uani 1 1 d . . .
C14 C 0.3659(2) -0.6285(4) 0.2627(4) 0.0395(14) Uani 1 1 d . . .
C15 C 0.4400(2) -0.4099(4) 0.3485(4) 0.0336(12) Uani 1 1 d . . .
C16 C 0.4525(2) -0.6047(3) 0.3438(3) 0.0300(12) Uani 1 1 d . . .
C17 C 0.3656(3) -0.5167(4) 0.1084(4) 0.0361(13) Uani 1 1 d . . .
C18 C 0.5052(3) -0.4909(4) 0.2274(4) 0.0365(14) Uani 1 1 d . . .
N11 N 0.4697(2) -0.6792(3) 0.0803(3) 0.0418(12) Uani 1 1 d . . .
N12 N 0.4446(2) -0.3195(3) 0.0877(3) 0.0402(12) Uani 1 1 d . . .
N13 N 0.3154(2) -0.3899(4) 0.3070(5) 0.0701(18) Uani 1 1 d . . .
N14 N 0.3372(2) -0.6918(4) 0.2801(4) 0.0595(15) Uani 1 1 d . . .
N15 N 0.4516(2) -0.1413(3) -0.0879(3) 0.0446(13) Uani 1 1 d . . .
N16 N 0.4715(2) -0.6520(3) 0.4030(3) 0.0393(12) Uani 1 1 d . . .
N17 N 0.3373(2) -0.5206(4) 0.0444(4) 0.0659(17) Uani 1 1 d . . .
N18 N 0.5488(2) -0.4833(4) 0.2339(4) 0.0489(14) Uani 1 1 d . . .
N30 N 0.3097(2) 0.0146(3) 0.1449(4) 0.0443(13) Uani 1 1 d . . .
C31 C 0.2928(3) -0.0898(5) 0.1377(5) 0.069(2) Uani 1 1 d . . .
H31A H 0.2668 -0.0962 0.0863 0.083 Uiso 1 1 calc R . .
H31B H 0.2772 -0.1102 0.1996 0.083 Uiso 1 1 calc R . .
C32 C 0.3386(3) -0.1564(6) 0.1144(6) 0.079(2) Uani 1 1 d . . .
H32A H 0.3286 -0.2255 0.1207 0.095 Uiso 1 1 calc R . .
H32B H 0.3505 -0.1450 0.0474 0.095 Uiso 1 1 calc R . .
N33 N 0.3804(3) -0.1327(4) 0.1850(5) 0.084(2) Uani 1 1 d . . .
H33A H 0.4114 -0.1513 0.1599 0.101 Uiso 1 1 calc R . .
H33B H 0.3753 -0.1661 0.2417 0.101 Uiso 1 1 calc R . .
C34 C 0.2737(3) 0.0731(5) 0.2062(4) 0.0519(17) Uani 1 1 d . . .
H34A H 0.2382 0.0510 0.1944 0.062 Uiso 1 1 calc R . .
H34B H 0.2760 0.1424 0.1876 0.062 Uiso 1 1 calc R . .
C35 C 0.2861(3) 0.0626(5) 0.3132(4) 0.0502(16) Uani 1 1 d . . .
H35A H 0.2653 0.1087 0.3517 0.060 Uiso 1 1 calc R . .
H35B H 0.2784 -0.0042 0.3354 0.060 Uiso 1 1 calc R . .
N36 N 0.3420(2) 0.0843(3) 0.3259(3) 0.0421(12) Uani 1 1 d . . .
H36A H 0.3534 0.0606 0.3842 0.051 Uiso 1 1 calc R . .
H36B H 0.3476 0.1502 0.3244 0.051 Uiso 1 1 calc R . .
C37 C 0.3163(3) 0.0590(7) 0.0455(5) 0.075(2) Uani 1 1 d . . .
H37A H 0.2827 0.0805 0.0205 0.091 Uiso 1 1 calc R . .
H37B H 0.3302 0.0096 0.0005 0.091 Uiso 1 1 calc R . .
C38 C 0.3530(3) 0.1467(6) 0.0504(6) 0.083(3) Uani 1 1 d . . .
H38A H 0.3606 0.1705 -0.0156 0.099 Uiso 1 1 calc R . .
H38B H 0.3371 0.2003 0.0874 0.099 Uiso 1 1 calc R . .
N40 N 0.4007(3) 0.1152(5) 0.0985(4) 0.088(2) Uani 1 1 d . . .
H40A H 0.4176 0.1680 0.1235 0.105 Uiso 1 1 calc R . .
H40B H 0.4218 0.0850 0.0547 0.105 Uiso 1 1 calc R . .
O1W O 0.3568(4) -0.1612(5) 0.3939(5) 0.162(4) Uani 1 1 d . . .
O2W O 0.2500 -0.2500 0.4187(8) 0.168(5) Uani 1 2 d S . .

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
W1 0.02272(12) 0.02377(10) 0.01938(11) -0.00019(6) -0.00106(8) -0.00014(8)
Cu2 0.0397(4) 0.0273(3) 0.0235(3) 0.0007(2) 0.0006(3) -0.0010(3)
Cu3 0.0238(4) 0.0495(4) 0.0409(4) 0.0067(3) 0.0016(3) 0.0001(3)
C11 0.032(4) 0.042(3) 0.027(3) -0.004(2) 0.002(2) 0.001(3)
C12 0.029(3) 0.031(3) 0.031(3) 0.001(2) 0.000(2) 0.000(2)
C13 0.029(4) 0.042(3) 0.053(3) -0.012(3) -0.008(3) -0.009(3)
C14 0.039(4) 0.034(3) 0.045(3) 0.008(2) -0.002(3) 0.000(3)
C15 0.025(3) 0.040(3) 0.036(3) -0.008(2) -0.004(2) 0.007(2)
C16 0.030(4) 0.032(3) 0.028(3) 0.003(2) -0.001(2) -0.002(2)
C17 0.039(4) 0.046(3) 0.023(3) 0.000(2) -0.004(2) -0.006(3)
C18 0.046(4) 0.033(3) 0.031(3) 0.001(2) -0.003(3) -0.005(3)
N11 0.042(4) 0.048(3) 0.036(2) -0.006(2) 0.004(2) 0.004(2)
N12 0.042(4) 0.038(2) 0.041(3) 0.008(2) 0.003(2) 0.000(2)
N13 0.036(4) 0.073(4) 0.101(4) -0.040(3) 0.001(3) 0.008(3)
N14 0.048(4) 0.043(3) 0.087(4) 0.017(3) -0.008(3) -0.010(3)
N15 0.047(4) 0.044(3) 0.043(3) 0.013(2) -0.011(2) 0.000(2)
N16 0.042(4) 0.040(2) 0.036(2) 0.0091(19) -0.004(2) 0.001(2)
N17 0.060(5) 0.104(5) 0.034(3) -0.004(3) -0.008(3) 0.000(3)
N18 0.023(3) 0.060(3) 0.064(4) 0.005(2) -0.002(3) -0.003(3)
N30 0.034(3) 0.064(3) 0.036(3) -0.010(2) -0.004(2) 0.001(3)
C31 0.047(6) 0.069(5) 0.090(5) -0.023(4) -0.005(4) -0.016(4)
C32 0.061(6) 0.072(5) 0.105(6) -0.035(4) -0.007(5) -0.012(4)
N33 0.065(5) 0.063(4) 0.125(5) -0.035(4) -0.022(4) 0.022(4)
C34 0.028(4) 0.071(4) 0.057(4) -0.008(3) 0.001(3) 0.006(3)
C35 0.028(4) 0.081(5) 0.041(3) -0.006(3) 0.011(3) 0.004(3)
N36 0.047(4) 0.050(3) 0.029(2) -0.0010(19) 0.003(2) 0.000(3)
C37 0.062(6) 0.124(7) 0.040(4) -0.003(4) 0.000(4) 0.002(5)
C38 0.082(7) 0.110(7) 0.056(5) 0.031(4) 0.008(4) -0.010(6)
N40 0.062(5) 0.141(6) 0.060(4) 0.030(4) 0.006(3) -0.043(5)
O1W 0.244(11) 0.116(6) 0.126(6) -0.004(4) -0.022(6) 0.015(6)
O2W 0.197(13) 0.190(11) 0.117(8) 0.000 0.000 0.104(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
W1 C13 2.142(7) . ?
W1 C11 2.145(5) . ?
W1 C12 2.149(5) . ?
W1 C14 2.150(6) . ?
W1 C15 2.158(5) . ?
W1 C16 2.159(5) . ?
W1 C17 2.165(6) . ?
W1 C18 2.210(7) . ?
Cu2 N11 1.963(4) 5_645 ?
Cu2 N12 1.972(4) . ?
Cu2 N15 1.974(4) . ?
Cu2 N16 1.987(4) 4_655 ?
Cu3 N18 1.958(6) . ?
Cu3 N30 2.034(5) 4_645 ?
Cu3 N33 2.043(5) 4_645 ?
Cu3 N36 2.049(4) 4_645 ?
Cu3 N40 2.098(5) 4_645 ?
C11 N11 1.168(6) . ?
C12 N12 1.139(6) . ?
C13 N13 1.158(8) . ?
C14 N14 1.153(7) . ?
C15 N15 1.144(6) 8_556 ?
C16 N16 1.135(6) . ?
C17 N17 1.131(7) . ?
C18 N18 1.126(8) . ?
N11 Cu2 1.963(4) 5_645 ?
N15 C15 1.144(6) 8 ?
N16 Cu2 1.987(4) 4_645 ?
N30 C34 1.472(7) . ?
N30 C31 1.474(8) . ?
N30 C37 1.484(8) . ?
N30 Cu3 2.034(5) 4_655 ?
C31 C32 1.512(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N33 1.472(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
N33 Cu3 2.043(5) 4_655 ?
N33 H33A 0.9000 . ?
N33 H33B 0.9000 . ?
C34 C35 1.491(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N36 1.476(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
N36 Cu3 2.049(4) 4_655 ?
N36 H36A 0.9000 . ?
N36 H36B 0.9000 . ?
C37 C38 1.513(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N40 1.450(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
N40 Cu3 2.098(5) 4_655 ?
N40 H40A 0.9000 . ?
N40 H40B 0.9000 . ?

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
C13 W1 C11 146.4(2) . . ?
C13 W1 C12 86.3(2) . . ?
C11 W1 C12 97.6(2) . . ?
C13 W1 C14 76.8(2) . . ?
C11 W1 C14 81.4(2) . . ?
C12 W1 C14 145.0(2) . . ?
C13 W1 C15 70.3(2) . . ?
C11 W1 C15 143.3(2) . . ?
C12 W1 C15 83.29(19) . . ?
C14 W1 C15 118.1(2) . . ?
C13 W1 C16 112.6(2) . . ?
C11 W1 C16 83.31(19) . . ?
C12 W1 C16 144.0(2) . . ?
C14 W1 C16 70.9(2) . . ?
C15 W1 C16 75.6(2) . . ?
C13 W1 C17 74.4(2) . . ?
C11 W1 C17 75.0(2) . . ?
C12 W1 C17 72.7(2) . . ?
C14 W1 C17 73.3(2) . . ?
C15 W1 C17 138.1(2) . . ?
C16 W1 C17 140.38(19) . . ?
C13 W1 C18 139.42(19) . . ?
C11 W1 C18 72.5(2) . . ?
C12 W1 C18 73.6(2) . . ?
C14 W1 C18 136.9(2) . . ?
C15 W1 C18 72.6(2) . . ?
C16 W1 C18 72.48(19) . . ?
C17 W1 C18 128.8(2) . . ?
N11 Cu2 N12 107.11(19) 5_645 . ?
N11 Cu2 N15 106.45(19) 5_645 . ?
N12 Cu2 N15 118.1(2) . . ?
N11 Cu2 N16 113.8(2) 5_645 4_655 ?
N12 Cu2 N16 104.19(18) . 4_655 ?
N15 Cu2 N16 107.4(2) . 4_655 ?
N18 Cu3 N30 175.4(2) . 4_645 ?
N18 Cu3 N33 94.0(2) . 4_645 ?
N30 Cu3 N33 84.7(2) 4_645 4_645 ?
N18 Cu3 N36 99.4(2) . 4_645 ?
N30 Cu3 N36 84.88(19) 4_645 4_645 ?
N33 Cu3 N36 125.0(2) 4_645 4_645 ?
N18 Cu3 N40 92.6(2) . 4_645 ?
N30 Cu3 N40 84.3(2) 4_645 4_645 ?
N33 Cu3 N40 119.6(3) 4_645 4_645 ?
N36 Cu3 N40 112.8(2) 4_645 4_645 ?
N11 C11 W1 177.5(5) . . ?
N12 C12 W1 175.8(5) . . ?
N13 C13 W1 178.4(5) . . ?
N14 C14 W1 179.8(6) . . ?
N15 C15 W1 178.0(5) 8_556 . ?
N16 C16 W1 177.2(5) . . ?
N17 C17 W1 179.5(6) . . ?
N18 C18 W1 174.1(5) . . ?
C11 N11 Cu2 170.3(5) . 5_645 ?
C12 N12 Cu2 158.5(5) . . ?
C15 N15 Cu2 165.8(5) 8 . ?
C16 N16 Cu2 173.2(5) . 4_645 ?
C18 N18 Cu3 161.8(5) . . ?
C34 N30 C31 111.4(5) . . ?
C34 N30 C37 111.6(5) . . ?
C31 N30 C37 111.0(5) . . ?
C34 N30 Cu3 107.6(4) . 4_655 ?
C31 N30 Cu3 107.6(4) . 4_655 ?
C37 N30 Cu3 107.3(4) . 4_655 ?
N30 C31 C32 110.7(6) . . ?
N30 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
N30 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N33 C32 C31 107.6(6) . . ?
N33 C32 H32A 110.2 . . ?
C31 C32 H32A 110.2 . . ?
N33 C32 H32B 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
C32 N33 Cu3 109.3(5) . 4_655 ?
C32 N33 H33A 109.8 . . ?
Cu3 N33 H33A 109.8 4_655 . ?
C32 N33 H33B 109.8 . . ?
Cu3 N33 H33B 109.8 4_655 . ?
H33A N33 H33B 108.3 . . ?
N30 C34 C35 111.4(5) . . ?
N30 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
N30 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
N36 C35 C34 107.6(5) . . ?
N36 C35 H35A 110.2 . . ?
C34 C35 H35A 110.2 . . ?
N36 C35 H35B 110.2 . . ?
C34 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C35 N36 Cu3 107.0(3) . 4_655 ?
C35 N36 H36A 110.3 . . ?
Cu3 N36 H36A 110.3 4_655 . ?
C35 N36 H36B 110.3 . . ?
Cu3 N36 H36B 110.3 4_655 . ?
H36A N36 H36B 108.6 . . ?
N30 C37 C38 110.3(5) . . ?
N30 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
N30 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
N40 C38 C37 108.5(7) . . ?
N40 C38 H38A 110.0 . . ?
C37 C38 H38A 110.0 . . ?
N40 C38 H38B 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C38 N40 Cu3 107.9(4) . 4_655 ?
C38 N40 H40A 110.1 . . ?
Cu3 N40 H40A 110.1 4_655 . ?
C38 N40 H40B 110.1 . . ?
Cu3 N40 H40B 110.1 4_655 . ?
H40A N40 H40B 108.4 . . ?

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
_geom_hbond_publ_flag
N33 H33A N12 0.90 2.61 3.285(7) 132.1 . ?
N33 H33B O1W 0.90 2.12 2.919(10) 148.1 . ?
N36 H36A N17 0.90 2.27 3.085(7) 149.6 8_556 ?
N36 H36B N14 0.90 2.23 3.083(7) 158.5 1_565 ?
N40 H40A N11 0.90 2.53 3.299(8) 144.4 1_565 ?
N40 H40B N16 0.90 2.58 3.250(7) 131.6 8 ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        30.04
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.171