# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001

data_C32 H41 Cu2 Mo N2 O P2 S5
_database_code_CSD                  156519
_journal_coden_Cambridge      440

_publ_requested_journal       'New Journal of Chemistry'

loop_
_publ_author_name
'Fun, Hoong-Kun'
'Li, Feng'
'Niu, Yunyin'
'Song, Yinglin'
'Xin, Xinquan'
'Zheng, Hegen'

_publ_contact_author_name     	'Prof Xinquan Xin'  
_publ_contact_author_address 
;
Prof Xinquan Xin
Department of Chemistry
Nanjing University
Coordination Chemistry Institute
Nanjing
210093
CHINA
;

_publ_contact_author_email       'XXIN@NETRA.NJU.EDU.CN'



_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C32 H41 Cu2 Mo N2 O P2 S5'
_chemical_formula_weight          914.93

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'
'P'  'P'   0.1023   0.0942
'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'
'Cu'  'Cu'   0.3201   1.2651
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Mo'  'Mo'  -1.6832   0.6857
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Tetragonal
_symmetry_space_group_name_H-M    I41/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                    29.1337(2)
_cell_length_b                    29.1337(2)
_cell_length_c                    19.7246(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      16741.7(2)
_cell_formula_units_Z             16
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     8192
_cell_measurement_theta_min       1.25
_cell_measurement_theta_max       28.34

_exptl_crystal_description        needle
_exptl_crystal_colour             'dark red'
_exptl_crystal_size_max           0.38
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.452
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              7440
_exptl_absorpt_coefficient_mu     1.654
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.5722
_exptl_absorpt_correction_T_max   0.8521
_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
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method        '\w scans'
_diffrn_detector_area_resol_mean  8.33
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             56917
_diffrn_reflns_av_R_equivalents   0.1207
_diffrn_reflns_av_sigmaI/netI     0.0877
_diffrn_reflns_limit_h_min        -38
_diffrn_reflns_limit_h_max        33
_diffrn_reflns_limit_k_min        -37
_diffrn_reflns_limit_k_max        38
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          1.25
_diffrn_reflns_theta_max          28.28
_reflns_number_total              10307
_reflns_number_gt                 5542
_reflns_threshold_expression      'I > 2\s(I)'

_computing_data_collection        'SMART (Siemens, 1996)'
_computing_cell_refinement        'SAINT (Siemens, 1996)'
_computing_data_reduction          SAINT
_computing_structure_solution     'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement    SHELXTL
_computing_molecular_graphics      SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 1990)
;

_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^)+(0.0783P)^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          10307
_refine_ls_number_parameters      406
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1251
_refine_ls_R_factor_gt            0.0554
_refine_ls_wR_factor_ref          0.1595
_refine_ls_wR_factor_gt           0.1287
_refine_ls_goodness_of_fit_ref    0.971
_refine_ls_restrained_S_all       0.971
_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
Mo1 Mo 0.459916(15) 0.374639(14) 0.89895(2) 0.04665(14) Uani 1 1 d . . .
Cu1 Cu 0.43751(2) 0.37951(2) 0.76468(3) 0.05326(18) Uani 1 1 d . . .
Cu2 Cu 0.42036(2) 0.28842(2) 0.88815(3) 0.05176(18) Uani 1 1 d . . .
S1 S 0.50737(5) 0.39424(5) 0.81290(7) 0.0587(4) Uani 1 1 d . . .
S2 S 0.48586(4) 0.30963(4) 0.94707(6) 0.0480(3) Uani 1 1 d . . .
S3 S 0.39073(4) 0.36022(5) 0.85320(7) 0.0519(3) Uani 1 1 d . . .
S4 S 0.39899(5) 0.44492(4) 0.72199(7) 0.0598(4) Uani 1 1 d . . .
S5 S 0.43618(5) 0.32394(4) 0.68009(7) 0.0588(4) Uani 1 1 d . . .
P1 P 0.42865(6) 0.45429(5) 0.63145(8) 0.0683(4) Uani 1 1 d . . .
P2 P 0.45846(5) 0.35946(5) 0.60012(7) 0.0552(4) Uani 1 1 d . . .
O1 O 0.45667(15) 0.41759(12) 0.9573(2) 0.0809(13) Uani 1 1 d . . .
N1 N 0.4421(2) 0.41068(15) 0.5881(2) 0.0813(16) Uani 1 1 d . . .
H1B H 0.4398 0.4164 0.5455 0.098 Uiso 1 1 calc R . .
N2 N 0.71376(18) 0.6546(3) 0.3442(3) 0.106(2) Uani 1 1 d . . .
C1 C 0.4776(2) 0.4903(2) 0.6410(4) 0.0768(18) Uani 1 1 d . . .
C2 C 0.4820(4) 0.5299(5) 0.6146(10) 0.306(12) Uani 1 1 d . . .
H2A H 0.4579 0.5424 0.5897 0.367 Uiso 1 1 calc R . .
C3 C 0.5225(6) 0.5548(6) 0.6227(16) 0.46(3) Uani 1 1 d . . .
H3A H 0.5265 0.5810 0.5963 0.557 Uiso 1 1 calc R . .
C4 C 0.5556(5) 0.5437(4) 0.6652(10) 0.210(8) Uani 1 1 d . . .
H4A H 0.5788 0.5643 0.6763 0.252 Uiso 1 1 calc R . .
C5 C 0.5542(5) 0.5043(6) 0.6898(6) 0.215(8) Uani 1 1 d . . .
H5A H 0.5777 0.4940 0.7177 0.258 Uiso 1 1 calc R . .
C6 C 0.5153(5) 0.4745(4) 0.6743(5) 0.182(6) Uani 1 1 d . . .
H6A H 0.5163 0.4439 0.6877 0.218 Uiso 1 1 calc R . .
C7 C 0.3892(3) 0.4868(2) 0.5797(3) 0.092(2) Uani 1 1 d . . .
C8 C 0.3933(6) 0.4866(4) 0.5096(5) 0.238(9) Uani 1 1 d . . .
H8A H 0.4175 0.4709 0.4891 0.286 Uiso 1 1 calc R . .
C9 C 0.3613(7) 0.5098(5) 0.4698(6) 0.260(11) Uani 1 1 d . . .
H9A H 0.3645 0.5103 0.4229 0.312 Uiso 1 1 calc R . .
C10 C 0.3228(5) 0.5333(5) 0.5017(8) 0.197(7) Uani 1 1 d . . .
H10A H 0.2986 0.5451 0.4763 0.237 Uiso 1 1 calc R . .
C11 C 0.3239(3) 0.5370(4) 0.5666(7) 0.167(5) Uani 1 1 d . . .
H11A H 0.3027 0.5559 0.5882 0.201 Uiso 1 1 calc R . .
C12 C 0.3563(3) 0.5133(3) 0.6056(4) 0.117(3) Uani 1 1 d . . .
H12A H 0.3548 0.5162 0.6525 0.140 Uiso 1 1 calc R . .
C13 C 0.5209(2) 0.3567(2) 0.5960(3) 0.0720(17) Uani 1 1 d . . .
C14 C 0.5453(2) 0.3298(3) 0.6394(4) 0.099(2) Uani 1 1 d . . .
H14A H 0.5299 0.3129 0.6724 0.119 Uiso 1 1 calc R . .
C15 C 0.5927(3) 0.3273(4) 0.6351(5) 0.160(5) Uani 1 1 d . . .
H15A H 0.6098 0.3094 0.6649 0.191 Uiso 1 1 calc R . .
C16 C 0.6135(4) 0.3528(6) 0.5843(7) 0.186(6) Uani 1 1 d . . .
H16A H 0.6453 0.3515 0.5805 0.223 Uiso 1 1 calc R . .
C17 C 0.5899(4) 0.3796(5) 0.5395(6) 0.180(6) Uani 1 1 d . . .
H17A H 0.6051 0.3960 0.5059 0.216 Uiso 1 1 calc R . .
C18 C 0.5432(3) 0.3814(3) 0.5456(4) 0.117(3) Uani 1 1 d . . .
H18A H 0.5262 0.3993 0.5157 0.141 Uiso 1 1 calc R . .
C19 C 0.44048(19) 0.3290(2) 0.5244(3) 0.0653(15) Uani 1 1 d . . .
C20 C 0.4436(3) 0.2825(3) 0.5228(4) 0.113(3) Uani 1 1 d . . .
H20A H 0.4532 0.2668 0.5614 0.136 Uiso 1 1 calc R . .
C21 C 0.4324(4) 0.2574(4) 0.4638(6) 0.163(5) Uani 1 1 d . . .
H21A H 0.4363 0.2257 0.4620 0.196 Uiso 1 1 calc R . .
C22 C 0.4155(5) 0.2813(5) 0.4089(5) 0.167(5) Uani 1 1 d . . .
H22A H 0.4068 0.2654 0.3701 0.201 Uiso 1 1 calc R . .
C23 C 0.4114(4) 0.3279(4) 0.4105(4) 0.132(4) Uani 1 1 d . . .
H23A H 0.3998 0.3436 0.3732 0.159 Uiso 1 1 calc R . .
C24 C 0.4247(3) 0.3518(3) 0.4687(3) 0.095(2) Uani 1 1 d . . .
H24A H 0.4228 0.3837 0.4695 0.114 Uiso 1 1 calc R . .
C25 C 0.6754(3) 0.6331(4) 0.3881(5) 0.145(4) Uani 1 1 d . . .
H25A H 0.6491 0.6535 0.3879 0.174 Uiso 1 1 calc R . .
H25B H 0.6660 0.6044 0.3676 0.174 Uiso 1 1 calc R . .
C26 C 0.6893(3) 0.6239(5) 0.4616(6) 0.228(8) Uani 1 1 d . . .
H26A H 0.6639 0.6105 0.4854 0.341 Uiso 1 1 calc R . .
H26B H 0.6977 0.6523 0.4830 0.341 Uiso 1 1 calc R . .
H26C H 0.7149 0.6032 0.4625 0.341 Uiso 1 1 calc R . .
C27 C 0.7297(3) 0.7010(4) 0.3734(4) 0.120(3) Uani 1 1 d . . .
H27A H 0.7424 0.6960 0.4183 0.144 Uiso 1 1 calc R . .
H27B H 0.7540 0.7131 0.3450 0.144 Uiso 1 1 calc R . .
C28 C 0.6919(4) 0.7358(4) 0.3780(6) 0.187(5) Uani 1 1 d . . .
H28A H 0.7038 0.7638 0.3968 0.280 Uiso 1 1 calc R . .
H28B H 0.6679 0.7242 0.4067 0.280 Uiso 1 1 calc R . .
H28C H 0.6798 0.7416 0.3336 0.280 Uiso 1 1 calc R . .
C29 C 0.6924(3) 0.6616(3) 0.2751(4) 0.117(3) Uani 1 1 d . . .
H29A H 0.6658 0.6813 0.2801 0.141 Uiso 1 1 calc R . .
H29B H 0.6817 0.6321 0.2585 0.141 Uiso 1 1 calc R . .
C30 C 0.7240(3) 0.6824(3) 0.2226(4) 0.120(3) Uani 1 1 d . . .
H30A H 0.7077 0.6860 0.1806 0.181 Uiso 1 1 calc R . .
H30B H 0.7499 0.6625 0.2157 0.181 Uiso 1 1 calc R . .
H30C H 0.7345 0.7118 0.2381 0.181 Uiso 1 1 calc R . .
C31 C 0.7561(3) 0.6241(3) 0.3429(5) 0.122(3) Uani 1 1 d . . .
H31A H 0.7789 0.6385 0.3141 0.147 Uiso 1 1 calc R . .
H31B H 0.7687 0.6229 0.3884 0.147 Uiso 1 1 calc R . .
C32 C 0.7489(4) 0.5763(4) 0.3190(7) 0.198(6) Uani 1 1 d . . .
H32A H 0.7775 0.5601 0.3197 0.297 Uiso 1 1 calc R . .
H32B H 0.7371 0.5768 0.2735 0.297 Uiso 1 1 calc R . .
H32C H 0.7273 0.5611 0.3482 0.297 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
Mo1 0.0602(3) 0.0389(2) 0.0408(2) -0.00367(18) -0.0068(2) 0.00670(18)
Cu1 0.0601(4) 0.0570(4) 0.0427(4) 0.0061(3) -0.0041(3) -0.0016(3)
Cu2 0.0523(4) 0.0494(4) 0.0535(4) 0.0065(3) -0.0007(3) -0.0022(3)
S1 0.0575(8) 0.0558(8) 0.0627(8) 0.0155(6) -0.0085(7) -0.0091(6)
S2 0.0508(7) 0.0503(7) 0.0428(6) 0.0058(5) -0.0045(5) 0.0063(5)
S3 0.0493(7) 0.0577(8) 0.0487(7) 0.0096(6) -0.0012(6) 0.0093(6)
S4 0.0785(10) 0.0515(8) 0.0494(8) 0.0068(6) -0.0005(7) 0.0085(7)
S5 0.0808(10) 0.0485(8) 0.0470(7) 0.0021(6) 0.0076(7) -0.0099(6)
P1 0.1080(13) 0.0486(8) 0.0483(8) 0.0089(7) 0.0039(8) 0.0041(8)
P2 0.0745(10) 0.0503(8) 0.0407(7) -0.0004(6) 0.0025(7) -0.0094(7)
O1 0.120(3) 0.055(2) 0.068(3) -0.023(2) -0.024(2) 0.023(2)
N1 0.150(5) 0.055(3) 0.039(2) 0.005(2) 0.011(3) 0.004(3)
N2 0.059(3) 0.154(6) 0.104(5) 0.044(4) -0.028(3) -0.037(4)
C1 0.100(5) 0.056(4) 0.074(4) 0.014(3) 0.026(4) -0.005(3)
C2 0.111(8) 0.221(14) 0.58(3) 0.278(19) -0.012(12) -0.046(9)
C3 0.117(12) 0.243(19) 1.03(7) 0.35(3) -0.03(2) -0.075(12)
C4 0.147(11) 0.113(9) 0.37(2) 0.010(11) 0.051(13) -0.078(8)
C5 0.205(13) 0.317(19) 0.124(9) 0.031(11) -0.013(8) -0.179(14)
C6 0.246(13) 0.180(11) 0.121(8) 0.058(8) -0.065(9) -0.134(10)
C7 0.149(7) 0.066(4) 0.061(4) 0.021(3) -0.013(4) 0.010(4)
C8 0.48(3) 0.155(10) 0.076(6) 0.002(7) -0.060(11) 0.136(13)
C9 0.53(3) 0.160(12) 0.092(8) 0.024(8) -0.092(14) 0.115(16)
C10 0.247(16) 0.167(13) 0.179(15) 0.058(11) -0.111(13) 0.019(10)
C11 0.115(8) 0.234(13) 0.153(10) 0.110(10) 0.002(7) 0.052(7)
C12 0.130(7) 0.143(8) 0.077(5) 0.040(5) -0.003(5) 0.025(6)
C13 0.079(4) 0.082(4) 0.055(4) 0.004(3) -0.005(3) -0.023(3)
C14 0.072(5) 0.146(7) 0.079(5) 0.019(5) 0.011(4) 0.005(5)
C15 0.090(7) 0.262(13) 0.127(8) 0.065(9) 0.024(6) 0.034(7)
C16 0.076(7) 0.350(19) 0.132(10) 0.041(11) 0.014(6) -0.023(9)
C17 0.094(8) 0.320(17) 0.127(9) 0.055(10) 0.011(7) -0.075(9)
C18 0.102(6) 0.160(8) 0.089(6) 0.043(5) -0.005(5) -0.053(5)
C19 0.076(4) 0.072(4) 0.047(3) -0.006(3) 0.003(3) -0.014(3)
C20 0.173(8) 0.079(5) 0.089(5) -0.031(4) -0.020(5) -0.004(5)
C21 0.270(14) 0.120(8) 0.100(8) -0.045(7) -0.012(8) -0.038(8)
C22 0.267(15) 0.167(11) 0.068(6) -0.023(7) -0.004(7) -0.098(10)
C23 0.182(10) 0.160(9) 0.055(5) 0.010(5) -0.018(5) -0.066(8)
C24 0.125(6) 0.104(5) 0.056(4) 0.005(4) -0.009(4) -0.028(4)
C25 0.075(5) 0.242(11) 0.116(7) 0.070(7) -0.022(5) -0.063(6)
C26 0.097(7) 0.45(2) 0.140(9) 0.147(12) -0.033(6) -0.103(10)
C27 0.081(6) 0.185(9) 0.094(6) 0.009(6) -0.013(5) -0.020(6)
C28 0.136(10) 0.248(15) 0.176(12) -0.044(10) -0.029(8) 0.020(10)
C29 0.083(5) 0.177(8) 0.092(6) 0.034(6) -0.032(4) -0.035(5)
C30 0.104(6) 0.152(8) 0.105(6) 0.030(6) -0.029(5) -0.010(5)
C31 0.082(6) 0.140(8) 0.145(8) 0.039(6) -0.030(5) -0.004(5)
C32 0.191(12) 0.131(10) 0.273(17) 0.000(10) -0.050(11) 0.000(8)

_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
Mo1 O1 1.703(3) . ?
Mo1 S3 2.2481(13) . ?
Mo1 S2 2.2493(12) . ?
Mo1 S1 2.2623(15) . ?
Mo1 Cu1 2.7314(7) . ?
Mo1 Cu2 2.7359(7) 11_667 ?
Mo1 Cu2 2.7719(7) . ?
Cu1 S3 2.2853(14) . ?
Cu1 S1 2.2870(14) . ?
Cu1 S5 2.3251(15) . ?
Cu1 S4 2.3664(14) . ?
Cu2 S1 2.3006(14) 16_657 ?
Cu2 S2 2.3181(14) . ?
Cu2 S2 2.3473(14) 16_657 ?
Cu2 S3 2.3657(13) . ?
Cu2 Mo1 2.7359(7) 16_657 ?
S1 Cu2 2.3006(14) 11_667 ?
S2 Cu2 2.3473(14) 11_667 ?
S4 P1 2.002(2) . ?
S5 P2 1.9952(18) . ?
P1 N1 1.580(5) . ?
P1 C1 1.781(7) . ?
P1 C7 1.806(7) . ?
P2 N1 1.585(5) . ?
P2 C19 1.815(6) . ?
P2 C13 1.824(7) . ?
N2 C29 1.511(8) . ?
N2 C31 1.519(10) . ?
N2 C27 1.541(11) . ?
N2 C25 1.546(9) . ?
C1 C2 1.274(11) . ?
C1 C6 1.359(13) . ?
C2 C3 1.395(19) . ?
C3 C4 1.32(2) . ?
C4 C5 1.247(17) . ?
C5 C6 1.459(13) . ?
C7 C12 1.334(11) . ?
C7 C8 1.387(11) . ?
C8 C9 1.395(16) . ?
C9 C10 1.46(2) . ?
C10 C11 1.285(16) . ?
C11 C12 1.400(11) . ?
C13 C14 1.361(9) . ?
C13 C18 1.387(9) . ?
C14 C15 1.387(11) . ?
C15 C16 1.387(14) . ?
C16 C17 1.365(15) . ?
C17 C18 1.366(12) . ?
C19 C20 1.358(9) . ?
C19 C24 1.364(8) . ?
C20 C21 1.413(10) . ?
C21 C22 1.380(14) . ?
C22 C23 1.362(14) . ?
C23 C24 1.398(10) . ?
C25 C26 1.528(12) . ?
C27 C28 1.500(13) . ?
C29 C30 1.513(10) . ?
C31 C32 1.486(13) . ?

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
O1 Mo1 S3 111.03(15) . . ?
O1 Mo1 S2 110.60(14) . . ?
S3 Mo1 S2 108.26(5) . . ?
O1 Mo1 S1 110.85(16) . . ?
S3 Mo1 S1 107.09(5) . . ?
S2 Mo1 S1 108.89(5) . . ?
O1 Mo1 Cu1 127.17(13) . . ?
S3 Mo1 Cu1 53.58(4) . . ?
S2 Mo1 Cu1 122.22(4) . . ?
S1 Mo1 Cu1 53.52(4) . . ?
O1 Mo1 Cu2 125.40(14) . 11_667 ?
S3 Mo1 Cu2 123.55(4) . 11_667 ?
S2 Mo1 Cu2 55.14(4) . 11_667 ?
S1 Mo1 Cu2 53.80(4) . 11_667 ?
Cu1 Mo1 Cu2 88.01(2) . 11_667 ?
O1 Mo1 Cu2 133.99(16) . . ?
S3 Mo1 Cu2 55.04(4) . . ?
S2 Mo1 Cu2 53.77(3) . . ?
S1 Mo1 Cu2 115.16(4) . . ?
Cu1 Mo1 Cu2 82.72(2) . . ?
Cu2 Mo1 Cu2 83.84(3) 11_667 . ?
S3 Cu1 S1 105.01(5) . . ?
S3 Cu1 S5 111.53(5) . . ?
S1 Cu1 S5 116.35(6) . . ?
S3 Cu1 S4 100.79(5) . . ?
S1 Cu1 S4 114.77(5) . . ?
S5 Cu1 S4 107.31(5) . . ?
S3 Cu1 Mo1 52.33(4) . . ?
S1 Cu1 Mo1 52.69(4) . . ?
S5 Cu1 Mo1 131.57(4) . . ?
S4 Cu1 Mo1 120.01(4) . . ?
S1 Cu2 S2 124.60(6) 16_657 . ?
S1 Cu2 S2 104.31(5) 16_657 16_657 ?
S2 Cu2 S2 109.18(6) . 16_657 ?
S1 Cu2 S3 99.87(5) 16_657 . ?
S2 Cu2 S3 102.17(5) . . ?
S2 Cu2 S3 117.30(5) 16_657 . ?
S1 Cu2 Mo1 52.52(4) 16_657 16_657 ?
S2 Cu2 Mo1 138.72(4) . 16_657 ?
S2 Cu2 Mo1 51.84(3) 16_657 16_657 ?
S3 Cu2 Mo1 119.10(4) . 16_657 ?
S1 Cu2 Mo1 131.62(4) 16_657 . ?
S2 Cu2 Mo1 51.51(3) . . ?
S2 Cu2 Mo1 122.88(4) 16_657 . ?
S3 Cu2 Mo1 51.15(3) . . ?
Mo1 Cu2 Mo1 167.78(3) 16_657 . ?
Mo1 S1 Cu1 73.80(4) . . ?
Mo1 S1 Cu2 73.67(4) . 11_667 ?
Cu1 S1 Cu2 111.77(6) . 11_667 ?
Mo1 S2 Cu2 74.71(4) . . ?
Mo1 S2 Cu2 73.02(4) . 11_667 ?
Cu2 S2 Cu2 104.13(5) . 11_667 ?
Mo1 S3 Cu1 74.10(4) . . ?
Mo1 S3 Cu2 73.80(4) . . ?
Cu1 S3 Cu2 102.86(5) . . ?
P1 S4 Cu1 102.85(7) . . ?
P2 S5 Cu1 101.58(7) . . ?
N1 P1 C1 109.4(3) . . ?
N1 P1 C7 105.8(3) . . ?
C1 P1 C7 105.1(3) . . ?
N1 P1 S4 118.66(19) . . ?
C1 P1 S4 109.4(2) . . ?
C7 P1 S4 107.5(3) . . ?
N1 P2 C19 104.5(3) . . ?
N1 P2 C13 109.6(3) . . ?
C19 P2 C13 103.3(3) . . ?
N1 P2 S5 120.56(19) . . ?
C19 P2 S5 107.63(19) . . ?
C13 P2 S5 109.7(2) . . ?
P1 N1 P2 138.7(3) . . ?
C29 N2 C31 113.5(7) . . ?
C29 N2 C27 110.1(6) . . ?
C31 N2 C27 105.9(6) . . ?
C29 N2 C25 105.2(5) . . ?
C31 N2 C25 111.0(7) . . ?
C27 N2 C25 111.3(7) . . ?
C2 C1 C6 115.1(9) . . ?
C2 C1 P1 124.8(8) . . ?
C6 C1 P1 119.9(6) . . ?
C1 C2 C3 120.6(13) . . ?
C4 C3 C2 124.3(15) . . ?
C5 C4 C3 116.8(13) . . ?
C4 C5 C6 119.4(14) . . ?
C1 C6 C5 121.8(11) . . ?
C12 C7 C8 116.6(8) . . ?
C12 C7 P1 123.0(6) . . ?
C8 C7 P1 120.4(8) . . ?
C7 C8 C9 120.0(13) . . ?
C8 C9 C10 120.1(12) . . ?
C11 C10 C9 116.7(12) . . ?
C10 C11 C12 121.6(13) . . ?
C7 C12 C11 124.0(9) . . ?
C14 C13 C18 120.4(7) . . ?
C14 C13 P2 121.1(5) . . ?
C18 C13 P2 118.5(6) . . ?
C13 C14 C15 120.7(8) . . ?
C14 C15 C16 116.9(9) . . ?
C17 C16 C15 123.6(10) . . ?
C16 C17 C18 117.9(10) . . ?
C17 C18 C13 120.6(9) . . ?
C20 C19 C24 119.4(6) . . ?
C20 C19 P2 119.2(5) . . ?
C24 C19 P2 121.4(5) . . ?
C19 C20 C21 121.3(9) . . ?
C22 C21 C20 117.9(10) . . ?
C23 C22 C21 121.1(9) . . ?
C22 C23 C24 119.4(9) . . ?
C19 C24 C23 120.8(8) . . ?
C26 C25 N2 114.4(6) . . ?
C28 C27 N2 113.2(7) . . ?
N2 C29 C30 114.8(6) . . ?
C32 C31 N2 116.0(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mo1 Cu1 S3 -90.0(2) . . . . ?
S2 Mo1 Cu1 S3 89.72(6) . . . . ?
S1 Mo1 Cu1 S3 -179.71(6) . . . . ?
Cu2 Mo1 Cu1 S3 135.46(5) 11_667 . . . ?
Cu2 Mo1 Cu1 S3 51.42(4) . . . . ?
O1 Mo1 Cu1 S1 89.7(2) . . . . ?
S3 Mo1 Cu1 S1 179.71(6) . . . . ?
S2 Mo1 Cu1 S1 -90.57(6) . . . . ?
Cu2 Mo1 Cu1 S1 -44.83(5) 11_667 . . . ?
Cu2 Mo1 Cu1 S1 -128.87(5) . . . . ?
O1 Mo1 Cu1 S5 -176.3(2) . . . . ?
S3 Mo1 Cu1 S5 -86.27(7) . . . . ?
S2 Mo1 Cu1 S5 3.45(8) . . . . ?
S1 Mo1 Cu1 S5 94.02(7) . . . . ?
Cu2 Mo1 Cu1 S5 49.19(6) 11_667 . . . ?
Cu2 Mo1 Cu1 S5 -34.85(6) . . . . ?
O1 Mo1 Cu1 S4 -10.0(2) . . . . ?
S3 Mo1 Cu1 S4 80.04(6) . . . . ?
S2 Mo1 Cu1 S4 169.76(6) . . . . ?
S1 Mo1 Cu1 S4 -99.67(7) . . . . ?
Cu2 Mo1 Cu1 S4 -144.50(5) 11_667 . . . ?
Cu2 Mo1 Cu1 S4 131.46(5) . . . . ?
O1 Mo1 Cu2 S1 21.11(19) . . . 16_657 ?
S3 Mo1 Cu2 S1 -65.09(7) . . . 16_657 ?
S2 Mo1 Cu2 S1 105.31(7) . . . 16_657 ?
S1 Mo1 Cu2 S1 -158.98(6) . . . 16_657 ?
Cu1 Mo1 Cu2 S1 -115.22(6) . . . 16_657 ?
Cu2 Mo1 Cu2 S1 156.00(6) 11_667 . . 16_657 ?
O1 Mo1 Cu2 S2 -84.20(19) . . . . ?
S3 Mo1 Cu2 S2 -170.41(6) . . . . ?
S1 Mo1 Cu2 S2 95.70(6) . . . . ?
Cu1 Mo1 Cu2 S2 139.46(5) . . . . ?
Cu2 Mo1 Cu2 S2 50.69(4) 11_667 . . . ?
O1 Mo1 Cu2 S2 -173.39(18) . . . 16_657 ?
S3 Mo1 Cu2 S2 100.41(6) . . . 16_657 ?
S2 Mo1 Cu2 S2 -89.18(7) . . . 16_657 ?
S1 Mo1 Cu2 S2 6.52(6) . . . 16_657 ?
Cu1 Mo1 Cu2 S2 50.28(5) . . . 16_657 ?
Cu2 Mo1 Cu2 S2 -38.49(4) 11_667 . . 16_657 ?
O1 Mo1 Cu2 S3 86.20(19) . . . . ?
S2 Mo1 Cu2 S3 170.41(6) . . . . ?
S1 Mo1 Cu2 S3 -93.89(6) . . . . ?
Cu1 Mo1 Cu2 S3 -50.13(4) . . . . ?
Cu2 Mo1 Cu2 S3 -138.91(5) 11_667 . . . ?
O1 Mo1 Cu2 Mo1 126.0(2) . . . 16_657 ?
S3 Mo1 Cu2 Mo1 39.79(13) . . . 16_657 ?
S2 Mo1 Cu2 Mo1 -149.80(14) . . . 16_657 ?
S1 Mo1 Cu2 Mo1 -54.10(14) . . . 16_657 ?
Cu1 Mo1 Cu2 Mo1 -10.34(13) . . . 16_657 ?
Cu2 Mo1 Cu2 Mo1 -99.11(14) 11_667 . . 16_657 ?
O1 Mo1 S1 Cu1 -121.50(14) . . . . ?
S3 Mo1 S1 Cu1 -0.24(5) . . . . ?
S2 Mo1 S1 Cu1 116.61(5) . . . . ?
Cu2 Mo1 S1 Cu1 119.19(5) 11_667 . . . ?
Cu2 Mo1 S1 Cu1 58.57(4) . . . . ?
O1 Mo1 S1 Cu2 119.31(14) . . . 11_667 ?
S3 Mo1 S1 Cu2 -119.43(5) . . . 11_667 ?
S2 Mo1 S1 Cu2 -2.58(5) . . . 11_667 ?
Cu1 Mo1 S1 Cu2 -119.19(5) . . . 11_667 ?
Cu2 Mo1 S1 Cu2 -60.62(5) . . . 11_667 ?
S3 Cu1 S1 Mo1 0.24(5) . . . . ?
S5 Cu1 S1 Mo1 -123.61(5) . . . . ?
S4 Cu1 S1 Mo1 109.94(5) . . . . ?
S3 Cu1 S1 Cu2 64.69(7) . . . 11_667 ?
S5 Cu1 S1 Cu2 -59.16(8) . . . 11_667 ?
S4 Cu1 S1 Cu2 174.39(6) . . . 11_667 ?
Mo1 Cu1 S1 Cu2 64.45(5) . . . 11_667 ?
O1 Mo1 S2 Cu2 130.13(17) . . . . ?
S3 Mo1 S2 Cu2 8.27(5) . . . . ?
S1 Mo1 S2 Cu2 -107.84(5) . . . . ?
Cu1 Mo1 S2 Cu2 -49.65(5) . . . . ?
Cu2 Mo1 S2 Cu2 -110.37(4) 11_667 . . . ?
O1 Mo1 S2 Cu2 -119.50(17) . . . 11_667 ?
S3 Mo1 S2 Cu2 118.64(5) . . . 11_667 ?
S1 Mo1 S2 Cu2 2.54(5) . . . 11_667 ?
Cu1 Mo1 S2 Cu2 60.72(5) . . . 11_667 ?
Cu2 Mo1 S2 Cu2 110.37(4) . . . 11_667 ?
S1 Cu2 S2 Mo1 -118.84(5) 16_657 . . . ?
S2 Cu2 S2 Mo1 117.25(4) 16_657 . . . ?
S3 Cu2 S2 Mo1 -7.63(5) . . . . ?
Mo1 Cu2 S2 Mo1 170.71(4) 16_657 . . . ?
S1 Cu2 S2 Cu2 173.56(5) 16_657 . . 11_667 ?
S2 Cu2 S2 Cu2 49.65(5) 16_657 . . 11_667 ?
S3 Cu2 S2 Cu2 -75.23(6) . . . 11_667 ?
Mo1 Cu2 S2 Cu2 103.11(6) 16_657 . . 11_667 ?
Mo1 Cu2 S2 Cu2 -67.60(4) . . . 11_667 ?
O1 Mo1 S3 Cu1 121.38(16) . . . . ?
S2 Mo1 S3 Cu1 -117.02(5) . . . . ?
S1 Mo1 S3 Cu1 0.24(5) . . . . ?
Cu2 Mo1 S3 Cu1 -57.25(5) 11_667 . . . ?
Cu2 Mo1 S3 Cu1 -108.89(5) . . . . ?
O1 Mo1 S3 Cu2 -129.73(16) . . . . ?
S2 Mo1 S3 Cu2 -8.14(5) . . . . ?
S1 Mo1 S3 Cu2 109.13(5) . . . . ?
Cu1 Mo1 S3 Cu2 108.89(5) . . . . ?
Cu2 Mo1 S3 Cu2 51.64(5) 11_667 . . . ?
S1 Cu1 S3 Mo1 -0.24(5) . . . . ?
S5 Cu1 S3 Mo1 126.62(5) . . . . ?
S4 Cu1 S3 Mo1 -119.75(5) . . . . ?
S1 Cu1 S3 Cu2 -68.98(6) . . . . ?
S5 Cu1 S3 Cu2 57.88(7) . . . . ?
S4 Cu1 S3 Cu2 171.51(5) . . . . ?
Mo1 Cu1 S3 Cu2 -68.74(4) . . . . ?
S1 Cu2 S3 Mo1 136.51(5) 16_657 . . . ?
S2 Cu2 S3 Mo1 7.67(5) . . . . ?
S2 Cu2 S3 Mo1 -111.64(5) 16_657 . . . ?
Mo1 Cu2 S3 Mo1 -171.08(3) 16_657 . . . ?
S1 Cu2 S3 Cu1 -154.53(6) 16_657 . . . ?
S2 Cu2 S3 Cu1 76.63(6) . . . . ?
S2 Cu2 S3 Cu1 -42.68(7) 16_657 . . . ?
Mo1 Cu2 S3 Cu1 -102.12(5) 16_657 . . . ?
Mo1 Cu2 S3 Cu1 68.96(4) . . . . ?
S3 Cu1 S4 P1 -166.33(8) . . . . ?
S1 Cu1 S4 P1 81.44(9) . . . . ?
S5 Cu1 S4 P1 -49.54(9) . . . . ?
Mo1 Cu1 S4 P1 141.15(7) . . . . ?
S3 Cu1 S5 P2 159.23(7) . . . . ?
S1 Cu1 S5 P2 -80.36(8) . . . . ?
S4 Cu1 S5 P2 49.74(9) . . . . ?
Mo1 Cu1 S5 P2 -142.66(6) . . . . ?
Cu1 S4 P1 N1 37.5(3) . . . . ?
Cu1 S4 P1 C1 -88.9(2) . . . . ?
Cu1 S4 P1 C7 157.4(3) . . . . ?
Cu1 S5 P2 N1 -40.1(3) . . . . ?
Cu1 S5 P2 C19 -159.6(2) . . . . ?
Cu1 S5 P2 C13 88.6(2) . . . . ?
C1 P1 N1 P2 94.4(6) . . . . ?
C7 P1 N1 P2 -152.8(6) . . . . ?
S4 P1 N1 P2 -32.0(7) . . . . ?
C19 P2 N1 P1 154.8(5) . . . . ?
C13 P2 N1 P1 -95.0(6) . . . . ?
S5 P2 N1 P1 33.7(7) . . . . ?
N1 P1 C1 C2 112.3(13) . . . . ?
C7 P1 C1 C2 -1.0(13) . . . . ?
S4 P1 C1 C2 -116.2(13) . . . . ?
N1 P1 C1 C6 -62.6(9) . . . . ?
C7 P1 C1 C6 -175.9(8) . . . . ?
S4 P1 C1 C6 68.9(8) . . . . ?
C6 C1 C2 C3 -2(3) . . . . ?
P1 C1 C2 C3 -177.3(19) . . . . ?
C1 C2 C3 C4 -11(5) . . . . ?
C2 C3 C4 C5 14(4) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C2 C1 C6 C5 11.3(18) . . . . ?
P1 C1 C6 C5 -173.3(9) . . . . ?
C4 C5 C6 C1 -9(2) . . . . ?
N1 P1 C7 C12 150.5(8) . . . . ?
C1 P1 C7 C12 -93.7(8) . . . . ?
S4 P1 C7 C12 22.8(8) . . . . ?
N1 P1 C7 C8 -32.2(10) . . . . ?
C1 P1 C7 C8 83.6(10) . . . . ?
S4 P1 C7 C8 -160.0(9) . . . . ?
C12 C7 C8 C9 -6(2) . . . . ?
P1 C7 C8 C9 176.7(12) . . . . ?
C7 C8 C9 C10 -2(3) . . . . ?
C8 C9 C10 C11 10(3) . . . . ?
C9 C10 C11 C12 -10(2) . . . . ?
C8 C7 C12 C11 5.9(16) . . . . ?
P1 C7 C12 C11 -176.7(8) . . . . ?
C10 C11 C12 C7 3(2) . . . . ?
N1 P2 C13 C14 140.3(6) . . . . ?
C19 P2 C13 C14 -108.7(6) . . . . ?
S5 P2 C13 C14 5.8(6) . . . . ?
N1 P2 C13 C18 -42.2(7) . . . . ?
C19 P2 C13 C18 68.7(6) . . . . ?
S5 P2 C13 C18 -176.7(5) . . . . ?
C18 C13 C14 C15 1.4(13) . . . . ?
P2 C13 C14 C15 178.8(8) . . . . ?
C13 C14 C15 C16 -1.0(17) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C13 0.1(18) . . . . ?
C14 C13 C18 C17 -1.0(13) . . . . ?
P2 C13 C18 C17 -178.5(8) . . . . ?
N1 P2 C19 C20 -170.6(6) . . . . ?
C13 P2 C19 C20 74.8(6) . . . . ?
S5 P2 C19 C20 -41.2(6) . . . . ?
N1 P2 C19 C24 10.6(6) . . . . ?
C13 P2 C19 C24 -104.1(6) . . . . ?
S5 P2 C19 C24 139.9(5) . . . . ?
C24 C19 C20 C21 2.4(13) . . . . ?
P2 C19 C20 C21 -176.5(8) . . . . ?
C19 C20 C21 C22 -3.9(17) . . . . ?
C20 C21 C22 C23 2.5(19) . . . . ?
C21 C22 C23 C24 0.3(19) . . . . ?
C20 C19 C24 C23 0.6(11) . . . . ?
P2 C19 C24 C23 179.4(6) . . . . ?
C22 C23 C24 C19 -2.0(14) . . . . ?
C29 N2 C25 C26 -178.7(10) . . . . ?
C31 N2 C25 C26 58.1(13) . . . . ?
C27 N2 C25 C26 -59.5(12) . . . . ?
C29 N2 C27 C28 56.7(10) . . . . ?
C31 N2 C27 C28 179.8(8) . . . . ?
C25 N2 C27 C28 -59.5(10) . . . . ?
C31 N2 C29 C30 -58.2(10) . . . . ?
C27 N2 C29 C30 60.3(10) . . . . ?
C25 N2 C29 C30 -179.8(9) . . . . ?
C29 N2 C31 C32 -61.5(11) . . . . ?
C27 N2 C31 C32 177.6(9) . . . . ?
C25 N2 C31 C32 56.8(11) . . . . ?

_diffrn_measured_fraction_theta_max    0.992
_diffrn_reflns_theta_full              28.28
_diffrn_measured_fraction_theta_full   0.992
_refine_diff_density_max    0.724
_refine_diff_density_min   -0.862
_refine_diff_density_rms    0.162
#========================================================