# 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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#  except for the purpose of generating routine backup copies
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'As10 Cu2 S18, 4(C9 H30 N6 Ni)'
_chemical_formula_sum            'C36 H120 As10 Cu2 N24 Ni4 S18 '
_chemical_formula_weight         2577.88

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'


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

_cell_length_a                   34.03(2)
_cell_length_b                   11.901(8)
_cell_length_c                   23.495(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.843(8)
_cell_angle_gamma                90.00
_cell_volume                     9480(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5168
_exptl_absorpt_coefficient_mu    5.121
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1851
_exptl_absorpt_correction_T_max  0.3490
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_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  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29665
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         26.50
_reflns_number_total             9799
_reflns_number_gt                6687
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0396P)^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_number_reflns         9799
_refine_ls_number_parameters     424
_refine_ls_number_restraints     528
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.108
_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
As1 As 0.074433(15) 0.74936(5) 0.61258(3) 0.05075(16) Uani 1 1 d . . .
As2 As 0.058262(15) 0.78176(5) 0.46667(3) 0.05454(17) Uani 1 1 d . . .
As3 As 0.046331(15) 0.57706(5) 0.49671(3) 0.05239(16) Uani 1 1 d . . .
As4 As 0.213787(13) 0.40925(4) 0.48381(2) 0.03446(12) Uani 1 1 d . . .
As5 As 0.247437(14) 0.30010(4) 0.60823(2) 0.04141(14) Uani 1 1 d . . .
Cu1 Cu 0.148448(16) 0.62565(5) 0.47666(3) 0.04285(16) Uani 1 1 d . . .
Ni1 Ni 0.081042(17) 0.18576(5) 0.38667(3) 0.04185(17) Uani 1 1 d . . .
Ni2 Ni 0.287525(16) 0.77667(5) 0.34916(3) 0.03459(15) Uani 1 1 d . . .
S1 S 0.05356(5) 0.81015(16) 0.69103(8) 0.0797(5) Uani 1 1 d . . .
S2 S 0.03253(4) 0.60525(11) 0.58785(6) 0.0491(3) Uani 1 1 d . . .
S3 S 0.04583(4) 0.87198(11) 0.54767(7) 0.0610(4) Uani 1 1 d . . .
S4 S 0.12189(4) 0.79450(11) 0.46099(7) 0.0549(4) Uani 1 1 d . . .
S5 S 0.10562(4) 0.50069(11) 0.50370(7) 0.0579(4) Uani 1 1 d . . .
S6 S 0.21245(3) 0.59325(10) 0.47671(6) 0.0436(3) Uani 1 1 d . . .
S7 S 0.27471(3) 0.37946(10) 0.53213(6) 0.0397(3) Uani 1 1 d . . .
S8 S 0.22708(4) 0.37791(10) 0.39194(6) 0.0513(4) Uani 1 1 d . . .
S9 S 0.28229(5) 0.36930(12) 0.68136(7) 0.0709(5) Uani 1 1 d . . .
N1 N 0.32531(12) 0.6533(3) 0.31649(18) 0.0494(10) Uani 1 1 d U . .
H1A H 0.3186 0.6413 0.2791 0.059 Uiso 1 1 calc R . .
H1B H 0.3506 0.6764 0.3207 0.059 Uiso 1 1 calc R . .
N2 N 0.29857(11) 0.6756(3) 0.42264(17) 0.0442(9) Uani 1 1 d U . .
H2A H 0.3116 0.7161 0.4506 0.053 Uiso 1 1 calc R . .
H2B H 0.2755 0.6533 0.4351 0.053 Uiso 1 1 calc R . .
N3 N 0.23484(11) 0.6877(3) 0.32012(19) 0.0508(10) Uani 1 1 d U . .
H3D H 0.2365 0.6627 0.2843 0.061 Uiso 1 1 calc R . .
H3E H 0.2315 0.6282 0.3428 0.061 Uiso 1 1 calc R . .
N4 N 0.24578(11) 0.8794(3) 0.38375(19) 0.0495(10) Uani 1 1 d U . .
H4A H 0.2524 0.8884 0.4214 0.059 Uiso 1 1 calc R . .
H4B H 0.2459 0.9475 0.3671 0.059 Uiso 1 1 calc R . .
N5 N 0.28533(12) 0.8713(3) 0.27147(18) 0.0533(10) Uani 1 1 d U . .
H5A H 0.2858 0.8247 0.2414 0.064 Uiso 1 1 calc R . .
H5B H 0.2630 0.9120 0.2673 0.064 Uiso 1 1 calc R . .
N6 N 0.33296(12) 0.8929(3) 0.37264(19) 0.0524(10) Uani 1 1 d U . .
H6D H 0.3258 0.9364 0.4013 0.063 Uiso 1 1 calc R . .
H6E H 0.3550 0.8554 0.3853 0.063 Uiso 1 1 calc R . .
N7 N 0.12185(12) 0.3212(4) 0.3880(2) 0.0626(11) Uani 1 1 d U . .
H7A H 0.1239 0.3540 0.4227 0.075 Uiso 1 1 calc R . .
H7B H 0.1458 0.2957 0.3808 0.075 Uiso 1 1 calc R . .
N8 N 0.04714(12) 0.2988(3) 0.3320(2) 0.0533(10) Uani 1 1 d U . .
H8A H 0.0483 0.2790 0.2953 0.064 Uiso 1 1 calc R . .
H8B H 0.0217 0.2978 0.3400 0.064 Uiso 1 1 calc R . .
N9 N 0.05586(11) 0.2431(3) 0.46037(17) 0.0430(9) Uani 1 1 d U . .
H9D H 0.0639 0.3138 0.4684 0.052 Uiso 1 1 calc R . .
H9E H 0.0294 0.2437 0.4540 0.052 Uiso 1 1 calc R . .
N10 N 0.11768(12) 0.0946(4) 0.4494(2) 0.0557(11) Uani 1 1 d U . .
H10A H 0.1116 0.0211 0.4477 0.067 Uiso 1 1 calc R . .
H10B H 0.1432 0.1025 0.4429 0.067 Uiso 1 1 calc R . .
N11 N 0.10662(14) 0.1036(4) 0.3181(2) 0.0718(12) Uani 1 1 d U . .
H11A H 0.1013 0.1421 0.2854 0.086 Uiso 1 1 calc R . .
H11B H 0.1330 0.0993 0.3254 0.086 Uiso 1 1 calc R . .
N12 N 0.03906(13) 0.0542(4) 0.3725(2) 0.0620(11) Uani 1 1 d U . .
H12A H 0.0413 0.0055 0.4019 0.074 Uiso 1 1 calc R . .
H12B H 0.0145 0.0828 0.3699 0.074 Uiso 1 1 calc R . .
C1 C 0.32042(17) 0.5499(4) 0.3492(3) 0.0600(14) Uani 1 1 d U . .
H1C H 0.2933 0.5253 0.3388 0.072 Uiso 1 1 calc R . .
C2 C 0.32182(16) 0.5777(4) 0.4103(2) 0.0550(13) Uani 1 1 d U . .
H2C H 0.3124 0.5137 0.4307 0.066 Uiso 1 1 calc R . .
H2D H 0.3490 0.5909 0.4244 0.066 Uiso 1 1 calc R . .
C3 C 0.3463(2) 0.4515(5) 0.3341(3) 0.081(2) Uani 1 1 d U . .
H3A H 0.3409 0.3876 0.3571 0.122 Uiso 1 1 calc R . .
H3B H 0.3736 0.4721 0.3412 0.122 Uiso 1 1 calc R . .
H3C H 0.3409 0.4330 0.2944 0.122 Uiso 1 1 calc R . .
C4 C 0.20062(15) 0.7670(5) 0.3218(3) 0.0636(14) Uani 1 1 d U . .
H4C H 0.2026 0.8207 0.2905 0.076 Uiso 1 1 calc R . .
C5 C 0.20614(15) 0.8318(4) 0.3755(3) 0.0575(13) Uani 1 1 d U . .
H5C H 0.1869 0.8921 0.3746 0.069 Uiso 1 1 calc R . .
H5D H 0.2017 0.7831 0.4074 0.069 Uiso 1 1 calc R . .
C6 C 0.16130(17) 0.7126(6) 0.3121(3) 0.090(2) Uani 1 1 d U . .
H6A H 0.1410 0.7683 0.3141 0.136 Uiso 1 1 calc R . .
H6B H 0.1586 0.6566 0.3409 0.136 Uiso 1 1 calc R . .
H6C H 0.1589 0.6778 0.2751 0.136 Uiso 1 1 calc R . .
C7 C 0.3411(2) 0.9629(6) 0.3247(3) 0.0882(17) Uani 1 1 d U . .
H7C H 0.3220 1.0187 0.3356 0.106 Uiso 1 1 calc R . .
C8 C 0.31941(19) 0.9450(6) 0.2744(3) 0.0789(17) Uani 1 1 d U . .
H8C H 0.3372 0.9161 0.2477 0.095 Uiso 1 1 calc R . .
H8D H 0.3104 1.0178 0.2601 0.095 Uiso 1 1 calc R . .
C9 C 0.3729(2) 1.0464(6) 0.3322(3) 0.101(2) Uani 1 1 d U . .
H9A H 0.3740 1.0887 0.2976 0.151 Uiso 1 1 calc R . .
H9B H 0.3977 1.0088 0.3411 0.151 Uiso 1 1 calc R . .
H9C H 0.3679 1.0964 0.3628 0.151 Uiso 1 1 calc R . .
C10 C 0.0476(2) 0.4991(6) 0.2992(4) 0.113(3) Uani 1 1 d U . .
H10C H 0.0195 0.5037 0.3003 0.170 Uiso 1 1 calc R . .
H10D H 0.0537 0.4778 0.2616 0.170 Uiso 1 1 calc R . .
H10E H 0.0591 0.5710 0.3087 0.170 Uiso 1 1 calc R . .
C11 C 0.06405(18) 0.4118(5) 0.3422(3) 0.0688(15) Uani 1 1 d U . .
H11C H 0.0573 0.4361 0.3800 0.083 Uiso 1 1 calc R . .
C12 C 0.10758(18) 0.4022(5) 0.3445(3) 0.0785(16) Uani 1 1 d U . .
H12C H 0.1153 0.3784 0.3076 0.094 Uiso 1 1 calc R . .
H12D H 0.1194 0.4750 0.3533 0.094 Uiso 1 1 calc R . .
C13 C 0.05952(17) 0.2166(5) 0.5663(3) 0.0658(16) Uani 1 1 d U . .
H13A H 0.0319 0.2328 0.5664 0.099 Uiso 1 1 calc R . .
H13B H 0.0744 0.2845 0.5732 0.099 Uiso 1 1 calc R . .
H13C H 0.0670 0.1629 0.5957 0.099 Uiso 1 1 calc R . .
C14 C 0.06772(15) 0.1690(4) 0.5092(2) 0.0528(13) Uani 1 1 d U . .
H14A H 0.0526 0.0992 0.5038 0.063 Uiso 1 1 calc R . .
C15 C 0.11088(15) 0.1400(5) 0.5058(3) 0.0605(14) Uani 1 1 d U . .
H15A H 0.1268 0.2069 0.5131 0.073 Uiso 1 1 calc R . .
H15B H 0.1189 0.0850 0.5350 0.073 Uiso 1 1 calc R . .
C16 C 0.0296(3) -0.1188(7) 0.3126(4) 0.131(3) Uani 1 1 d U . .
H16A H 0.0016 -0.1159 0.3152 0.197 Uiso 1 1 calc R . .
H16B H 0.0415 -0.1664 0.3422 0.197 Uiso 1 1 calc R . .
H16C H 0.0349 -0.1483 0.2760 0.197 Uiso 1 1 calc R . .
C17 C 0.0463(2) -0.0041(5) 0.3193(3) 0.0760(16) Uani 1 1 d U . .
H17A H 0.0343 0.0414 0.2876 0.091 Uiso 1 1 calc R . .
C18 C 0.0894(2) -0.0102(5) 0.3129(3) 0.0856(17) Uani 1 1 d U . .
H18A H 0.1020 -0.0587 0.3421 0.103 Uiso 1 1 calc R . .
H18B H 0.0938 -0.0416 0.2759 0.103 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
As1 0.0327(3) 0.0616(4) 0.0572(4) -0.0034(3) -0.0008(3) -0.0034(2)
As2 0.0379(3) 0.0753(4) 0.0505(4) 0.0222(3) 0.0040(3) 0.0083(3)
As3 0.0403(3) 0.0620(3) 0.0553(4) -0.0159(3) 0.0069(3) -0.0173(2)
As4 0.0327(2) 0.0355(3) 0.0349(3) 0.0062(2) 0.0012(2) -0.00054(19)
As5 0.0431(3) 0.0477(3) 0.0334(3) 0.0049(2) 0.0032(2) 0.0086(2)
Cu1 0.0374(3) 0.0483(4) 0.0433(4) -0.0014(3) 0.0057(3) 0.0025(3)
Ni1 0.0341(3) 0.0458(4) 0.0455(4) 0.0017(3) 0.0031(3) 0.0059(3)
Ni2 0.0369(3) 0.0351(3) 0.0316(4) 0.0008(3) 0.0018(3) 0.0023(2)
S1 0.0876(12) 0.1012(13) 0.0495(11) -0.0200(9) 0.0006(9) -0.0099(10)
S2 0.0476(7) 0.0455(7) 0.0562(10) 0.0024(6) 0.0162(7) -0.0047(6)
S3 0.0590(9) 0.0446(8) 0.0833(12) 0.0122(7) 0.0280(8) 0.0075(6)
S4 0.0428(7) 0.0514(8) 0.0734(11) 0.0198(7) 0.0222(7) 0.0051(6)
S5 0.0557(8) 0.0405(7) 0.0806(12) -0.0098(7) 0.0241(8) -0.0087(6)
S6 0.0384(6) 0.0350(6) 0.0580(9) 0.0062(6) 0.0081(6) 0.0051(5)
S7 0.0376(6) 0.0407(7) 0.0398(8) 0.0067(6) -0.0021(6) -0.0001(5)
S8 0.0801(10) 0.0402(7) 0.0331(8) 0.0048(6) 0.0021(7) 0.0050(6)
S9 0.1242(14) 0.0487(8) 0.0353(9) -0.0019(7) -0.0200(9) 0.0075(8)
N1 0.053(2) 0.052(2) 0.043(2) 0.0008(18) 0.0031(19) 0.0015(18)
N2 0.043(2) 0.048(2) 0.042(2) 0.0014(18) 0.0058(18) 0.0039(17)
N3 0.051(2) 0.047(2) 0.054(2) -0.0059(19) 0.0009(19) 0.0035(17)
N4 0.052(2) 0.049(2) 0.048(2) -0.0037(18) 0.0025(19) 0.0050(18)
N5 0.060(2) 0.054(2) 0.044(2) 0.0026(19) -0.003(2) -0.0020(19)
N6 0.051(2) 0.057(2) 0.047(3) 0.004(2) -0.0013(19) -0.0051(19)
N7 0.048(2) 0.075(3) 0.065(3) 0.003(2) 0.010(2) -0.009(2)
N8 0.048(2) 0.058(2) 0.054(3) 0.006(2) 0.008(2) 0.0066(18)
N9 0.0380(19) 0.043(2) 0.048(2) 0.0073(18) 0.0026(18) 0.0026(16)
N10 0.046(2) 0.058(2) 0.062(3) 0.000(2) -0.004(2) 0.0113(18)
N11 0.069(2) 0.085(3) 0.062(3) -0.002(2) 0.006(2) 0.021(2)
N12 0.067(2) 0.056(2) 0.060(3) 0.002(2) -0.009(2) -0.001(2)
C1 0.068(3) 0.051(3) 0.063(3) 0.005(3) 0.013(3) 0.009(2)
C2 0.064(3) 0.048(3) 0.052(3) 0.010(2) 0.003(3) 0.010(2)
C3 0.106(5) 0.061(4) 0.077(5) -0.009(3) 0.004(4) 0.025(3)
C4 0.043(3) 0.068(3) 0.078(4) -0.015(3) -0.005(3) 0.005(2)
C5 0.051(3) 0.052(3) 0.071(3) -0.004(3) 0.016(3) 0.003(2)
C6 0.062(4) 0.098(5) 0.110(6) -0.030(4) -0.004(4) 0.010(3)
C7 0.095(3) 0.090(3) 0.075(4) 0.030(3) -0.020(3) -0.040(3)
C8 0.090(4) 0.091(4) 0.055(3) 0.013(3) 0.004(3) -0.031(3)
C9 0.091(5) 0.105(5) 0.101(6) 0.038(4) -0.024(4) -0.044(4)
C10 0.132(6) 0.092(5) 0.115(6) 0.047(4) 0.005(5) 0.000(4)
C11 0.074(3) 0.061(3) 0.073(4) 0.015(3) 0.012(3) 0.001(3)
C12 0.078(3) 0.077(3) 0.083(4) 0.020(3) 0.020(3) -0.015(3)
C13 0.067(4) 0.080(4) 0.052(4) 0.014(3) 0.011(3) 0.007(3)
C14 0.054(3) 0.053(3) 0.051(3) 0.011(2) 0.001(2) 0.001(2)
C15 0.053(3) 0.073(3) 0.054(3) 0.006(3) -0.006(3) 0.011(2)
C16 0.183(7) 0.108(6) 0.099(6) -0.001(5) -0.013(6) -0.024(5)
C17 0.097(4) 0.060(3) 0.068(4) -0.006(3) -0.013(3) 0.000(3)
C18 0.107(4) 0.079(3) 0.069(4) -0.009(3) -0.007(3) 0.029(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
As1 S1 2.156(2) . ?
As1 S3 2.2698(18) . ?
As1 S2 2.2741(17) . ?
As2 S4 2.186(2) . ?
As2 S3 2.256(2) . ?
As2 As3 2.5781(17) . ?
As3 S5 2.206(2) . ?
As3 S2 2.256(2) . ?
As4 S6 2.1963(19) . ?
As4 S8 2.273(2) . ?
As4 S7 2.3054(17) . ?
As5 S9 2.1662(18) . ?
As5 S7 2.2869(17) . ?
As5 S8 2.2892(19) 7_556 ?
Cu1 S6 2.2117(19) . ?
Cu1 S5 2.2125(17) . ?
Cu1 S4 2.2213(19) . ?
Ni1 N9 2.109(4) . ?
Ni1 N7 2.126(4) . ?
Ni1 N12 2.126(4) . ?
Ni1 N8 2.130(4) . ?
Ni1 N11 2.132(5) . ?
Ni1 N10 2.143(4) . ?
Ni2 N4 2.090(4) . ?
Ni2 N2 2.112(4) . ?
Ni2 N6 2.112(4) . ?
Ni2 N1 2.137(4) . ?
Ni2 N5 2.141(4) . ?
Ni2 N3 2.143(4) . ?
S8 As5 2.2892(19) 7_556 ?
N1 C1 1.468(6) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C2 1.451(6) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C4 1.502(6) . ?
N3 H3D 0.9000 . ?
N3 H3E 0.9000 . ?
N4 C5 1.461(6) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 C8 1.451(7) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C7 1.448(7) . ?
N6 H6D 0.9000 . ?
N6 H6E 0.9000 . ?
N7 C12 1.458(7) . ?
N7 H7A 0.9000 . ?
N7 H7B 0.9000 . ?
N8 C11 1.474(7) . ?
N8 H8A 0.9000 . ?
N8 H8B 0.9000 . ?
N9 C14 1.476(6) . ?
N9 H9D 0.9000 . ?
N9 H9E 0.9000 . ?
N10 C15 1.467(7) . ?
N10 H10A 0.9000 . ?
N10 H10B 0.9000 . ?
N11 C18 1.476(8) . ?
N11 H11A 0.9000 . ?
N11 H11B 0.9000 . ?
N12 C17 1.469(8) . ?
N12 H12A 0.9000 . ?
N12 H12B 0.9000 . ?
C1 C2 1.468(8) . ?
C1 C3 1.526(7) . ?
C1 H1C 0.9800 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.477(8) . ?
C4 C6 1.486(7) . ?
C4 H4C 0.9800 . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.357(8) . ?
C7 C9 1.469(8) . ?
C7 H7C 0.9800 . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.523(8) . ?
C10 H10C 0.9600 . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C11 C12 1.482(8) . ?
C11 H11C 0.9800 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C13 C14 1.505(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.517(7) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.481(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.490(9) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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
S1 As1 S3 101.84(8) . . ?
S1 As1 S2 103.11(7) . . ?
S3 As1 S2 95.12(7) . . ?
S4 As2 S3 106.00(6) . . ?
S4 As2 As3 105.19(4) . . ?
S3 As2 As3 100.00(6) . . ?
S5 As3 S2 104.65(6) . . ?
S5 As3 As2 104.21(5) . . ?
S2 As3 As2 99.76(5) . . ?
S6 As4 S8 95.51(5) . . ?
S6 As4 S7 101.70(5) . . ?
S8 As4 S7 101.51(6) . . ?
S9 As5 S7 103.41(8) . . ?
S9 As5 S8 99.86(6) . 7_556 ?
S7 As5 S8 101.66(6) . 7_556 ?
S6 Cu1 S5 123.71(6) . . ?
S6 Cu1 S4 123.00(5) . . ?
S5 Cu1 S4 112.77(7) . . ?
N9 Ni1 N7 92.99(18) . . ?
N9 Ni1 N12 93.01(18) . . ?
N7 Ni1 N12 171.83(19) . . ?
N9 Ni1 N8 93.05(16) . . ?
N7 Ni1 N8 81.37(17) . . ?
N12 Ni1 N8 92.77(17) . . ?
N9 Ni1 N11 171.41(17) . . ?
N7 Ni1 N11 92.9(2) . . ?
N12 Ni1 N11 81.7(2) . . ?
N8 Ni1 N11 93.98(19) . . ?
N9 Ni1 N10 81.51(17) . . ?
N7 Ni1 N10 91.83(18) . . ?
N12 Ni1 N10 94.53(17) . . ?
N8 Ni1 N10 171.10(17) . . ?
N11 Ni1 N10 92.10(18) . . ?
N4 Ni2 N2 95.46(16) . . ?
N4 Ni2 N6 91.27(17) . . ?
N2 Ni2 N6 94.79(16) . . ?
N4 Ni2 N1 172.34(16) . . ?
N2 Ni2 N1 80.28(16) . . ?
N6 Ni2 N1 95.42(17) . . ?
N4 Ni2 N5 92.75(17) . . ?
N2 Ni2 N5 171.03(16) . . ?
N6 Ni2 N5 81.39(16) . . ?
N1 Ni2 N5 91.95(17) . . ?
N4 Ni2 N3 80.50(16) . . ?
N2 Ni2 N3 93.74(16) . . ?
N6 Ni2 N3 168.67(16) . . ?
N1 Ni2 N3 93.36(16) . . ?
N5 Ni2 N3 91.18(17) . . ?
As3 S2 As1 100.28(6) . . ?
As2 S3 As1 99.24(7) . . ?
As2 S4 Cu1 108.56(6) . . ?
As3 S5 Cu1 108.78(8) . . ?
As4 S6 Cu1 100.83(5) . . ?
As5 S7 As4 92.36(6) . . ?
As4 S8 As5 105.03(5) . 7_556 ?
C1 N1 Ni2 106.8(3) . . ?
C1 N1 H1A 110.4 . . ?
Ni2 N1 H1A 110.4 . . ?
C1 N1 H1B 110.4 . . ?
Ni2 N1 H1B 110.4 . . ?
H1A N1 H1B 108.6 . . ?
C2 N2 Ni2 110.8(3) . . ?
C2 N2 H2A 109.5 . . ?
Ni2 N2 H2A 109.5 . . ?
C2 N2 H2B 109.5 . . ?
Ni2 N2 H2B 109.5 . . ?
H2A N2 H2B 108.1 . . ?
C4 N3 Ni2 108.1(3) . . ?
C4 N3 H3D 110.1 . . ?
Ni2 N3 H3D 110.1 . . ?
C4 N3 H3E 110.1 . . ?
Ni2 N3 H3E 110.1 . . ?
H3D N3 H3E 108.4 . . ?
C5 N4 Ni2 111.9(3) . . ?
C5 N4 H4A 109.2 . . ?
Ni2 N4 H4A 109.2 . . ?
C5 N4 H4B 109.2 . . ?
Ni2 N4 H4B 109.2 . . ?
H4A N4 H4B 107.9 . . ?
C8 N5 Ni2 107.9(3) . . ?
C8 N5 H5A 110.1 . . ?
Ni2 N5 H5A 110.1 . . ?
C8 N5 H5B 110.1 . . ?
Ni2 N5 H5B 110.1 . . ?
H5A N5 H5B 108.4 . . ?
C7 N6 Ni2 111.0(3) . . ?
C7 N6 H6D 109.4 . . ?
Ni2 N6 H6D 109.4 . . ?
C7 N6 H6E 109.4 . . ?
Ni2 N6 H6E 109.4 . . ?
H6D N6 H6E 108.0 . . ?
C12 N7 Ni1 108.2(3) . . ?
C12 N7 H7A 110.1 . . ?
Ni1 N7 H7A 110.1 . . ?
C12 N7 H7B 110.1 . . ?
Ni1 N7 H7B 110.1 . . ?
H7A N7 H7B 108.4 . . ?
C11 N8 Ni1 107.1(3) . . ?
C11 N8 H8A 110.3 . . ?
Ni1 N8 H8A 110.3 . . ?
C11 N8 H8B 110.3 . . ?
Ni1 N8 H8B 110.3 . . ?
H8A N8 H8B 108.5 . . ?
C14 N9 Ni1 109.9(3) . . ?
C14 N9 H9D 109.7 . . ?
Ni1 N9 H9D 109.7 . . ?
C14 N9 H9E 109.7 . . ?
Ni1 N9 H9E 109.7 . . ?
H9D N9 H9E 108.2 . . ?
C15 N10 Ni1 107.9(3) . . ?
C15 N10 H10A 110.1 . . ?
Ni1 N10 H10A 110.1 . . ?
C15 N10 H10B 110.1 . . ?
Ni1 N10 H10B 110.1 . . ?
H10A N10 H10B 108.4 . . ?
C18 N11 Ni1 107.4(4) . . ?
C18 N11 H11A 110.2 . . ?
Ni1 N11 H11A 110.2 . . ?
C18 N11 H11B 110.2 . . ?
Ni1 N11 H11B 110.2 . . ?
H11A N11 H11B 108.5 . . ?
C17 N12 Ni1 108.8(4) . . ?
C17 N12 H12A 109.9 . . ?
Ni1 N12 H12A 109.9 . . ?
C17 N12 H12B 109.9 . . ?
Ni1 N12 H12B 109.9 . . ?
H12A N12 H12B 108.3 . . ?
N1 C1 C2 109.1(5) . . ?
N1 C1 C3 115.3(5) . . ?
C2 C1 C3 115.4(5) . . ?
N1 C1 H1C 105.3 . . ?
C2 C1 H1C 105.3 . . ?
C3 C1 H1C 105.3 . . ?
N2 C2 C1 113.8(4) . . ?
N2 C2 H2C 108.8 . . ?
C1 C2 H2C 108.8 . . ?
N2 C2 H2D 108.8 . . ?
C1 C2 H2D 108.8 . . ?
H2C C2 H2D 107.7 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C6 113.9(5) . . ?
C5 C4 N3 107.9(4) . . ?
C6 C4 N3 114.4(5) . . ?
C5 C4 H4C 106.7 . . ?
C6 C4 H4C 106.7 . . ?
N3 C4 H4C 106.7 . . ?
N4 C5 C4 111.4(5) . . ?
N4 C5 H5C 109.3 . . ?
C4 C5 H5C 109.3 . . ?
N4 C5 H5D 109.3 . . ?
C4 C5 H5D 109.3 . . ?
H5C C5 H5D 108.0 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N6 117.4(5) . . ?
C8 C7 C9 123.6(6) . . ?
N6 C7 C9 118.9(5) . . ?
C8 C7 H7C 90.5 . . ?
N6 C7 H7C 90.5 . . ?
C9 C7 H7C 90.5 . . ?
C7 C8 N5 120.7(5) . . ?
C7 C8 H8C 107.1 . . ?
N5 C8 H8C 107.1 . . ?
C7 C8 H8D 107.1 . . ?
N5 C8 H8D 107.1 . . ?
H8C C8 H8D 106.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C11 C10 H10D 109.5 . . ?
H10C C10 H10D 109.5 . . ?
C11 C10 H10E 109.5 . . ?
H10C C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
N8 C11 C12 108.1(5) . . ?
N8 C11 C10 113.5(5) . . ?
C12 C11 C10 112.8(5) . . ?
N8 C11 H11C 107.4 . . ?
C12 C11 H11C 107.4 . . ?
C10 C11 H11C 107.4 . . ?
N7 C12 C11 110.5(5) . . ?
N7 C12 H12C 109.6 . . ?
C11 C12 H12C 109.6 . . ?
N7 C12 H12D 109.6 . . ?
C11 C12 H12D 109.6 . . ?
H12C C12 H12D 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N9 C14 C13 114.1(4) . . ?
N9 C14 C15 107.3(4) . . ?
C13 C14 C15 112.7(5) . . ?
N9 C14 H14A 107.5 . . ?
C13 C14 H14A 107.5 . . ?
C15 C14 H14A 107.5 . . ?
N10 C15 C14 111.0(4) . . ?
N10 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
N10 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N12 C17 C16 115.8(6) . . ?
N12 C17 C18 110.2(5) . . ?
C16 C17 C18 108.4(6) . . ?
N12 C17 H17A 107.4 . . ?
C16 C17 H17A 107.4 . . ?
C18 C17 H17A 107.4 . . ?
N11 C18 C17 109.5(5) . . ?
N11 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
N11 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?

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 S9 0.90 2.52 3.393(5) 164.4 6_565
N2 H2A S4 0.90 2.94 3.698(4) 142.5 7_566
N2 H2A S6 0.90 3.00 3.667(4) 132.9 7_566
N2 H2B S6 0.90 2.54 3.434(4) 176.2 .
N3 H3D S9 0.90 3.01 3.819(5) 150.8 6_565
N4 H4A S6 0.90 2.59 3.477(5) 167.0 7_566
N4 H4B S9 0.90 2.61 3.457(5) 158.2 7_566
N5 H5A S9 0.90 2.70 3.557(5) 159.0 6_565
N7 H7A S5 0.90 2.69 3.536(5) 156.2 .
N7 H7B S8 0.90 2.92 3.637(5) 137.4 .
N8 H8A S1 0.90 2.69 3.582(5) 171.9 6_565
N8 H8B S2 0.90 2.85 3.613(5) 143.1 5_566
N8 H8B S1 0.90 2.90 3.661(5) 142.7 5_566
N9 H9D S5 0.90 2.73 3.607(4) 165.3 .
N9 H9E S2 0.90 2.88 3.607(4) 138.9 5_566
N9 H9E S3 0.90 2.90 3.712(5) 150.1 5_566
N10 H10A S4 0.90 2.73 3.584(5) 158.1 1_545
N10 H10B S7 0.90 2.81 3.664(5) 158.1 7_556
N11 H11A S1 0.90 2.70 3.510(5) 150.9 6_565
N11 H11B S9 0.90 2.93 3.793(6) 162.4 7_556
N12 H12B S1 0.90 2.91 3.738(5) 153.5 5_566
N12 H12B S3 0.90 2.99 3.681(5) 135.2 5_566

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.102
_database_code_depnum_ccdc_archive 'CCDC 961377'