# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


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#                                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 
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data_112511
_database_code_depnum_ccdc_archive 'CCDC 894119'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Cu2 Mo4 N8 O13'
_chemical_formula_sum            'C28 H28 Cu2 Mo4 N8 O13'
_chemical_formula_weight         1195.42

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'
Mo Mo -1.6832 0.6857 '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                   23.571(5)
_cell_length_b                   14.997(3)
_cell_length_c                   20.221(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.55(3)
_cell_angle_gamma                90.00
_cell_volume                     7134(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    26839
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4656
_exptl_absorpt_coefficient_mu    2.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4974
_exptl_absorpt_correction_T_max  0.6508
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32603
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8120
_reflns_number_gt                6559
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
A command of 'delu 0.001 cu1 o13'
is used to restrain the Cu1---O13 band.
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^)+(0.0178P)^2^+14.2618P] 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         8120
_refine_ls_number_parameters     496
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.57958(17) 0.3779(3) 0.67296(19) 0.0373(9) Uani 1 1 d . . .
C2 C 0.5684(2) 0.3032(3) 0.7089(2) 0.0564(13) Uani 1 1 d . . .
H2 H 0.5516 0.2538 0.6877 0.068 Uiso 1 1 calc R . .
C3 C 0.5818(2) 0.3004(3) 0.7771(2) 0.0608(15) Uani 1 1 d . . .
H3 H 0.5745 0.2493 0.8011 0.073 Uiso 1 1 calc R . .
C4 C 0.6059(2) 0.3735(3) 0.8084(2) 0.0472(11) Uani 1 1 d . . .
H4 H 0.6144 0.3720 0.8539 0.057 Uiso 1 1 calc R . .
C5 C 0.61781(16) 0.4493(3) 0.77317(19) 0.0359(9) Uani 1 1 d . . .
C6 C 0.60456(16) 0.4512(3) 0.70502(19) 0.0361(9) Uani 1 1 d . . .
H6 H 0.6125 0.5020 0.6808 0.043 Uiso 1 1 calc R . .
C7 C 0.64318(17) 0.5291(3) 0.8091(2) 0.0422(11) Uani 1 1 d . . .
H7A H 0.6726 0.5095 0.8416 0.051 Uiso 1 1 calc R . .
H7B H 0.6606 0.5679 0.7778 0.051 Uiso 1 1 calc R . .
C8 C 0.5828(2) 0.5680(4) 0.9051(2) 0.0551(14) Uani 1 1 d . . .
H8 H 0.5998 0.5316 0.9379 0.066 Uiso 1 1 calc R . .
C9 C 0.5372(2) 0.6199(4) 0.9109(2) 0.0513(13) Uani 1 1 d . . .
H9 H 0.5168 0.6248 0.9486 0.062 Uiso 1 1 calc R . .
C10 C 0.5638(2) 0.6362(3) 0.8138(2) 0.0498(12) Uani 1 1 d . . .
H10 H 0.5656 0.6549 0.7701 0.060 Uiso 1 1 calc R . .
C11 C 0.5625(2) 0.3826(3) 0.5996(2) 0.0479(11) Uani 1 1 d . . .
H11A H 0.5231 0.4010 0.5938 0.057 Uiso 1 1 calc R . .
H11B H 0.5855 0.4275 0.5793 0.057 Uiso 1 1 calc R . .
C12 C 0.61908(17) 0.2609(4) 0.5469(2) 0.0463(12) Uani 1 1 d . . .
H12 H 0.6554 0.2846 0.5547 0.056 Uiso 1 1 calc R . .
C13 C 0.60549(17) 0.1846(3) 0.5151(2) 0.0470(12) Uani 1 1 d . . .
H13 H 0.6312 0.1460 0.4968 0.056 Uiso 1 1 calc R . .
C14 C 0.52776(16) 0.2414(3) 0.54499(19) 0.0384(10) Uani 1 1 d . . .
H14 H 0.4896 0.2504 0.5520 0.046 Uiso 1 1 calc R . .
C15 C 0.25175(15) 0.7462(3) 0.66575(17) 0.0288(8) Uani 1 1 d . . .
C16 C 0.27127(16) 0.7292(3) 0.60366(18) 0.0361(9) Uani 1 1 d . . .
H16 H 0.2946 0.7705 0.5843 0.043 Uiso 1 1 calc R . .
C17 C 0.25630(17) 0.6515(3) 0.57031(17) 0.0369(10) Uani 1 1 d . . .
H17 H 0.2693 0.6409 0.5285 0.044 Uiso 1 1 calc R . .
C18 C 0.22211(16) 0.5898(3) 0.59887(17) 0.0318(9) Uani 1 1 d . . .
H18 H 0.2118 0.5379 0.5760 0.038 Uiso 1 1 calc R . .
C19 C 0.20286(14) 0.6043(3) 0.66153(16) 0.0262(8) Uani 1 1 d . . .
C20 C 0.21773(15) 0.6829(3) 0.69402(17) 0.0286(8) Uani 1 1 d . . .
H20 H 0.2046 0.6935 0.7358 0.034 Uiso 1 1 calc R . .
C21 C 0.26720(17) 0.8309(3) 0.7027(2) 0.0376(10) Uani 1 1 d . . .
H21A H 0.2565 0.8816 0.6750 0.045 Uiso 1 1 calc R . .
H21B H 0.2458 0.8341 0.7421 0.045 Uiso 1 1 calc R . .
C22 C 0.36862(18) 0.8827(3) 0.69018(19) 0.0393(10) Uani 1 1 d . . .
H22 H 0.3624 0.9185 0.6528 0.047 Uiso 1 1 calc R . .
C23 C 0.41903(18) 0.8668(3) 0.7237(2) 0.0421(10) Uani 1 1 d . . .
H23 H 0.4538 0.8903 0.7131 0.051 Uiso 1 1 calc R . .
C24 C 0.35543(18) 0.7936(3) 0.77342(18) 0.0355(9) Uani 1 1 d . . .
H24 H 0.3376 0.7574 0.8032 0.043 Uiso 1 1 calc R . .
C25 C 0.16886(15) 0.5342(3) 0.69529(17) 0.0305(8) Uani 1 1 d . . .
H25A H 0.1880 0.4772 0.6922 0.037 Uiso 1 1 calc R . .
H25B H 0.1681 0.5491 0.7419 0.037 Uiso 1 1 calc R . .
C26 C 0.06274(16) 0.5657(3) 0.68920(17) 0.0330(9) Uani 1 1 d . . .
H26 H 0.0616 0.6060 0.7240 0.040 Uiso 1 1 calc R . .
C27 C 0.01781(16) 0.5360(3) 0.65007(18) 0.0348(9) Uani 1 1 d . . .
H27 H -0.0199 0.5529 0.6536 0.042 Uiso 1 1 calc R . .
C28 C 0.09261(16) 0.4724(3) 0.61662(17) 0.0315(9) Uani 1 1 d . . .
H28 H 0.1167 0.4372 0.5929 0.038 Uiso 1 1 calc R . .
Cu1 Cu 0.46657(2) 0.74766(4) 0.83096(3) 0.04585(15) Uani 1 1 d U . .
Cu2 Cu -0.00362(2) 0.40875(4) 0.53905(3) 0.04723(15) Uani 1 1 d . . .
Mo1 Mo 0.254314(12) 0.68208(2) 1.075041(13) 0.02012(7) Uani 1 1 d . . .
Mo2 Mo 0.140429(12) 0.62723(2) 0.931321(14) 0.02577(8) Uani 1 1 d . . .
Mo3 Mo 0.274278(13) 0.56622(2) 0.907608(14) 0.02542(8) Uani 1 1 d . . .
Mo4 Mo 0.381550(12) 0.69198(2) 0.972356(14) 0.02507(8) Uani 1 1 d . . .
N1 N 0.52538(15) 0.6646(3) 0.85297(16) 0.0406(9) Uani 1 1 d . . .
N2 N 0.59960(13) 0.5786(2) 0.84254(15) 0.0337(7) Uani 1 1 d . . .
N3 N 0.54740(13) 0.1722(3) 0.51375(15) 0.0382(8) Uani 1 1 d . . .
N4 N 0.56950(14) 0.2972(3) 0.56556(15) 0.0369(8) Uani 1 1 d . . .
N5 N 0.41082(14) 0.8101(2) 0.77615(15) 0.0375(8) Uani 1 1 d . . .
N6 N 0.32838(13) 0.8358(2) 0.72209(14) 0.0316(7) Uani 1 1 d . . .
N7 N 0.11001(12) 0.5246(2) 0.66744(13) 0.0272(7) Uani 1 1 d . . .
N8 N 0.03689(13) 0.4770(2) 0.60422(14) 0.0327(8) Uani 1 1 d . . .
O1 O 0.25654(11) 0.61808(19) 1.14447(11) 0.0348(6) Uani 1 1 d . . .
O2 O 0.27648(10) 0.79280(18) 1.09639(11) 0.0279(6) Uani 1 1 d . . .
O3 O 0.18279(10) 0.68469(18) 1.04016(11) 0.0295(6) Uani 1 1 d . . .
O4 O 0.08982(11) 0.5707(2) 0.97065(12) 0.0412(7) Uani 1 1 d . . .
O5 O 0.11593(10) 0.74657(19) 0.94393(11) 0.0290(6) Uani 1 1 d . . .
O6 O 0.12250(11) 0.6105(2) 0.84941(11) 0.0351(6) Uani 1 1 d . . .
O7 O 0.20368(10) 0.54929(18) 0.94805(11) 0.0288(6) Uani 1 1 d . . .
O8 O 0.25529(12) 0.5479(2) 0.82634(12) 0.0388(7) Uani 1 1 d . . .
O9 O 0.30884(12) 0.4715(2) 0.93342(13) 0.0423(7) Uani 1 1 d . . .
O10 O 0.33530(10) 0.64934(18) 0.89824(10) 0.0275(6) Uani 1 1 d . . .
O11 O 0.29912(10) 0.63499(18) 1.01544(11) 0.0285(6) Uani 1 1 d . . .
O12 O 0.41943(11) 0.6004(2) 0.99628(13) 0.0382(7) Uani 1 1 d . . .
O13 O 0.42848(10) 0.7551(2) 0.93055(13) 0.0355(6) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.041(2) 0.030(3) 0.040(2) -0.0003(18) -0.0024(16) 0.0010(19)
C2 0.086(4) 0.030(3) 0.050(3) 0.001(2) -0.013(2) -0.012(3)
C3 0.102(4) 0.031(3) 0.048(3) 0.012(2) -0.008(3) -0.006(3)
C4 0.059(3) 0.044(3) 0.038(2) -0.001(2) -0.0030(18) 0.005(2)
C5 0.028(2) 0.035(3) 0.045(2) -0.0072(19) 0.0021(15) 0.0050(18)
C6 0.033(2) 0.030(2) 0.046(2) -0.0012(18) 0.0069(16) -0.0011(18)
C7 0.035(2) 0.039(3) 0.053(2) -0.018(2) 0.0034(17) 0.0036(19)
C8 0.071(3) 0.065(4) 0.029(2) 0.005(2) 0.0016(19) 0.034(3)
C9 0.059(3) 0.064(4) 0.031(2) 0.000(2) 0.0090(18) 0.023(3)
C10 0.061(3) 0.052(3) 0.038(2) 0.018(2) 0.0171(19) 0.021(3)
C11 0.057(3) 0.039(3) 0.045(2) 0.000(2) -0.0090(19) 0.001(2)
C12 0.027(2) 0.062(4) 0.050(2) -0.009(2) -0.0001(17) -0.008(2)
C13 0.029(2) 0.061(3) 0.050(2) -0.011(2) -0.0052(17) 0.002(2)
C14 0.025(2) 0.049(3) 0.040(2) 0.003(2) -0.0053(15) -0.0062(19)
C15 0.0271(19) 0.027(2) 0.0318(18) 0.0024(16) -0.0052(13) 0.0014(16)
C16 0.036(2) 0.040(3) 0.032(2) 0.0076(18) 0.0028(15) -0.0066(19)
C17 0.039(2) 0.050(3) 0.0224(18) -0.0004(17) 0.0042(14) 0.000(2)
C18 0.036(2) 0.028(2) 0.0307(19) -0.0079(16) -0.0057(14) 0.0040(17)
C19 0.0196(17) 0.029(2) 0.0299(18) 0.0012(15) -0.0006(12) 0.0023(15)
C20 0.0262(19) 0.032(2) 0.0271(17) -0.0008(16) 0.0013(13) 0.0049(16)
C21 0.037(2) 0.028(2) 0.046(2) -0.0010(18) -0.0043(17) -0.0005(18)
C22 0.047(2) 0.030(3) 0.040(2) 0.0079(18) -0.0047(17) -0.006(2)
C23 0.044(3) 0.036(3) 0.046(2) -0.001(2) 0.0023(17) -0.008(2)
C24 0.046(2) 0.030(2) 0.0308(19) -0.0008(16) 0.0030(15) 0.0046(19)
C25 0.0265(19) 0.032(2) 0.0327(19) 0.0018(16) -0.0039(14) -0.0021(16)
C26 0.036(2) 0.031(2) 0.0316(19) -0.0064(17) 0.0017(14) 0.0014(18)
C27 0.026(2) 0.038(3) 0.040(2) 0.0005(18) 0.0036(15) 0.0035(17)
C28 0.035(2) 0.033(2) 0.0276(18) -0.0059(16) 0.0032(14) -0.0025(17)
Cu1 0.0461(3) 0.0469(4) 0.0437(3) -0.0019(3) -0.0043(2) 0.0179(3)
Cu2 0.0473(3) 0.0513(4) 0.0413(3) -0.0064(3) -0.0117(2) -0.0150(3)
Mo1 0.01903(14) 0.02253(17) 0.01897(13) 0.00140(12) 0.00264(9) -0.00056(12)
Mo2 0.02166(15) 0.0311(2) 0.02438(15) -0.00051(13) 0.00050(10) -0.00474(13)
Mo3 0.02723(16) 0.02371(19) 0.02545(15) -0.00291(13) 0.00263(11) -0.00008(13)
Mo4 0.01896(15) 0.0326(2) 0.02394(14) -0.00087(13) 0.00356(10) 0.00150(13)
N1 0.043(2) 0.042(2) 0.0370(18) 0.0018(16) 0.0054(14) 0.0157(17)
N2 0.0334(18) 0.030(2) 0.0376(17) -0.0024(14) 0.0017(13) 0.0035(15)
N3 0.0300(18) 0.046(2) 0.0373(18) -0.0019(16) -0.0106(13) -0.0043(16)
N4 0.0336(19) 0.042(2) 0.0343(17) -0.0030(15) -0.0052(13) -0.0018(16)
N5 0.042(2) 0.035(2) 0.0346(17) -0.0024(15) -0.0022(13) 0.0065(16)
N6 0.0390(19) 0.0229(19) 0.0320(16) -0.0032(13) -0.0055(13) -0.0021(14)
N7 0.0271(16) 0.0262(19) 0.0283(15) -0.0025(13) 0.0007(11) -0.0029(13)
N8 0.0302(17) 0.037(2) 0.0304(16) -0.0014(14) -0.0002(12) -0.0035(15)
O1 0.0425(16) 0.0368(18) 0.0254(13) 0.0095(12) 0.0031(10) 0.0013(13)
O2 0.0237(13) 0.0287(16) 0.0315(13) -0.0038(11) 0.0028(9) -0.0030(11)
O3 0.0215(13) 0.0326(16) 0.0346(13) -0.0019(11) 0.0021(9) 0.0011(11)
O4 0.0322(15) 0.054(2) 0.0377(14) 0.0054(14) 0.0040(11) -0.0129(14)
O5 0.0236(13) 0.0393(17) 0.0238(12) -0.0009(11) -0.0009(9) 0.0017(12)
O6 0.0382(15) 0.0409(18) 0.0258(12) -0.0031(12) -0.0003(10) -0.0033(13)
O7 0.0287(14) 0.0224(15) 0.0351(13) 0.0033(11) 0.0015(10) -0.0033(11)
O8 0.0462(17) 0.0371(18) 0.0327(14) -0.0105(12) -0.0014(11) -0.0016(14)
O9 0.0425(17) 0.0357(19) 0.0492(16) 0.0057(14) 0.0068(12) 0.0080(14)
O10 0.0270(13) 0.0324(16) 0.0236(12) -0.0011(10) 0.0046(9) -0.0023(11)
O11 0.0214(12) 0.0348(17) 0.0303(12) -0.0025(11) 0.0080(9) -0.0011(11)
O12 0.0315(15) 0.0413(19) 0.0422(15) 0.0043(13) 0.0049(11) 0.0080(13)
O13 0.0251(14) 0.0371(18) 0.0444(11) 0.0023(13) 0.0012(9) -0.0033(12)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.372(6) . ?
C1 C6 1.388(6) . ?
C1 C11 1.515(5) . ?
C2 C3 1.395(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(5) . ?
C5 C7 1.504(6) . ?
C6 H6 0.9300 . ?
C7 N2 1.466(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.336(6) . ?
C8 N2 1.359(5) . ?
C8 H8 0.9300 . ?
C9 N1 1.363(5) . ?
C9 H9 0.9300 . ?
C10 N1 1.310(5) . ?
C10 N2 1.319(5) . ?
C10 H10 0.9300 . ?
C11 N4 1.468(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.343(6) . ?
C12 N4 1.363(5) . ?
C12 H12 0.9300 . ?
C13 N3 1.380(5) . ?
C13 H13 0.9300 . ?
C14 N3 1.314(6) . ?
C14 N4 1.338(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(5) . ?
C15 C20 1.389(5) . ?
C15 C21 1.506(5) . ?
C16 C17 1.381(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(5) . ?
C19 C25 1.510(5) . ?
C20 H20 0.9300 . ?
C21 N6 1.473(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.353(6) . ?
C22 N6 1.373(5) . ?
C22 H22 0.9300 . ?
C23 N5 1.381(5) . ?
C23 H23 0.9300 . ?
C24 N5 1.327(5) . ?
C24 N6 1.343(5) . ?
C24 H24 0.9300 . ?
C25 N7 1.472(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.357(5) . ?
C26 N7 1.369(5) . ?
C26 H26 0.9300 . ?
C27 N8 1.378(5) . ?
C27 H27 0.9300 . ?
C28 N8 1.324(5) . ?
C28 N7 1.336(4) . ?
C28 H28 0.9300 . ?
Cu1 N1 1.896(3) . ?
Cu1 N5 1.911(3) . ?
Cu1 O13 2.258(3) . ?
Cu2 N8 1.881(3) . ?
Cu2 N3 1.882(3) 7_556 ?
Mo1 O1 1.699(2) . ?
Mo1 O2 1.786(3) . ?
Mo1 O3 1.787(2) . ?
Mo1 O11 1.796(2) . ?
Mo2 O4 1.701(3) . ?
Mo2 O6 1.702(2) . ?
Mo2 O5 1.903(3) . ?
Mo2 O7 1.908(3) . ?
Mo2 O2 2.393(2) 7_567 ?
Mo2 O3 2.512(2) . ?
Mo3 O8 1.698(2) . ?
Mo3 O9 1.703(3) . ?
Mo3 O7 1.916(2) . ?
Mo3 O10 1.921(3) . ?
Mo3 O2 2.428(3) 7_567 ?
Mo3 O11 2.450(2) . ?
Mo4 O12 1.692(3) . ?
Mo4 O13 1.718(3) . ?
Mo4 O10 1.908(2) . ?
Mo4 O5 1.925(2) 7_567 ?
Mo4 O11 2.340(2) . ?
Mo4 O3 2.395(3) 7_567 ?
N3 Cu2 1.882(3) 7_556 ?
O2 Mo2 2.393(2) 7_567 ?
O2 Mo3 2.428(3) 7_567 ?
O3 Mo4 2.395(3) 7_567 ?
O5 Mo4 1.925(2) 7_567 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.3(4) . . ?
C2 C1 C11 120.6(4) . . ?
C6 C1 C11 120.0(4) . . ?
C1 C2 C3 120.5(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 C7 119.5(4) . . ?
C6 C5 C7 121.3(4) . . ?
C1 C6 C5 120.5(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N2 C7 C5 110.9(3) . . ?
N2 C7 H7A 109.5 . . ?
C5 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 N2 107.2(4) . . ?
C9 C8 H8 126.4 . . ?
N2 C8 H8 126.4 . . ?
C8 C9 N1 109.6(4) . . ?
C8 C9 H9 125.2 . . ?
N1 C9 H9 125.2 . . ?
N1 C10 N2 113.2(4) . . ?
N1 C10 H10 123.4 . . ?
N2 C10 H10 123.4 . . ?
N4 C11 C1 112.9(4) . . ?
N4 C11 H11A 109.0 . . ?
C1 C11 H11A 109.0 . . ?
N4 C11 H11B 109.0 . . ?
C1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 N4 106.8(4) . . ?
C13 C12 H12 126.6 . . ?
N4 C12 H12 126.6 . . ?
C12 C13 N3 109.3(4) . . ?
C12 C13 H13 125.3 . . ?
N3 C13 H13 125.3 . . ?
N3 C14 N4 111.7(4) . . ?
N3 C14 H14 124.2 . . ?
N4 C14 H14 124.2 . . ?
C16 C15 C20 118.6(4) . . ?
C16 C15 C21 121.4(4) . . ?
C20 C15 C21 120.0(3) . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 C25 120.3(3) . . ?
C18 C19 C25 121.1(3) . . ?
C19 C20 C15 121.5(3) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
N6 C21 C15 112.2(3) . . ?
N6 C21 H21A 109.2 . . ?
C15 C21 H21A 109.2 . . ?
N6 C21 H21B 109.2 . . ?
C15 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 N6 106.5(4) . . ?
C23 C22 H22 126.7 . . ?
N6 C22 H22 126.7 . . ?
C22 C23 N5 109.5(4) . . ?
C22 C23 H23 125.3 . . ?
N5 C23 H23 125.3 . . ?
N5 C24 N6 111.3(4) . . ?
N5 C24 H24 124.4 . . ?
N6 C24 H24 124.4 . . ?
N7 C25 C19 114.1(3) . . ?
N7 C25 H25A 108.7 . . ?
C19 C25 H25A 108.7 . . ?
N7 C25 H25B 108.7 . . ?
C19 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C27 C26 N7 106.6(3) . . ?
C27 C26 H26 126.7 . . ?
N7 C26 H26 126.7 . . ?
C26 C27 N8 109.1(3) . . ?
C26 C27 H27 125.4 . . ?
N8 C27 H27 125.4 . . ?
N8 C28 N7 111.7(3) . . ?
N8 C28 H28 124.2 . . ?
N7 C28 H28 124.2 . . ?
N1 Cu1 N5 157.60(14) . . ?
N1 Cu1 O13 98.54(12) . . ?
N5 Cu1 O13 101.30(12) . . ?
N8 Cu2 N3 170.01(15) . 7_556 ?
O1 Mo1 O2 109.39(12) . . ?
O1 Mo1 O3 108.59(12) . . ?
O2 Mo1 O3 109.26(12) . . ?
O1 Mo1 O11 110.06(13) . . ?
O2 Mo1 O11 110.64(11) . . ?
O3 Mo1 O11 108.86(11) . . ?
O4 Mo2 O6 104.03(13) . . ?
O4 Mo2 O5 100.32(13) . . ?
O6 Mo2 O5 102.10(12) . . ?
O4 Mo2 O7 100.04(13) . . ?
O6 Mo2 O7 103.09(12) . . ?
O5 Mo2 O7 142.44(10) . . ?
O4 Mo2 O2 165.37(10) . 7_567 ?
O6 Mo2 O2 90.20(11) . 7_567 ?
O5 Mo2 O2 79.60(10) . 7_567 ?
O7 Mo2 O2 72.94(10) . 7_567 ?
O4 Mo2 O3 90.79(11) . . ?
O6 Mo2 O3 164.60(11) . . ?
O5 Mo2 O3 70.57(9) . . ?
O7 Mo2 O3 77.94(9) . . ?
O2 Mo2 O3 75.31(8) 7_567 . ?
O8 Mo3 O9 104.73(14) . . ?
O8 Mo3 O7 101.99(12) . . ?
O9 Mo3 O7 99.80(12) . . ?
O8 Mo3 O10 99.41(12) . . ?
O9 Mo3 O10 102.97(13) . . ?
O7 Mo3 O10 143.44(11) . . ?
O8 Mo3 O2 90.49(12) . 7_567 ?
O9 Mo3 O2 164.08(11) . 7_567 ?
O7 Mo3 O2 71.97(10) . 7_567 ?
O10 Mo3 O2 78.59(10) . 7_567 ?
O8 Mo3 O11 164.39(12) . . ?
O9 Mo3 O11 89.70(12) . . ?
O7 Mo3 O11 80.91(9) . . ?
O10 Mo3 O11 71.06(9) . . ?
O2 Mo3 O11 75.71(8) 7_567 . ?
O12 Mo4 O13 104.10(13) . . ?
O12 Mo4 O10 102.61(13) . . ?
O13 Mo4 O10 98.76(11) . . ?
O12 Mo4 O5 98.63(12) . 7_567 ?
O13 Mo4 O5 100.54(12) . 7_567 ?
O10 Mo4 O5 146.73(10) . 7_567 ?
O12 Mo4 O11 91.88(11) . . ?
O13 Mo4 O11 163.64(11) . . ?
O10 Mo4 O11 73.90(9) . . ?
O5 Mo4 O11 80.13(10) 7_567 . ?
O12 Mo4 O3 167.48(11) . 7_567 ?
O13 Mo4 O3 86.85(11) . 7_567 ?
O10 Mo4 O3 81.29(10) . 7_567 ?
O5 Mo4 O3 73.03(10) 7_567 7_567 ?
O11 Mo4 O3 77.67(9) . 7_567 ?
C10 N1 C9 104.3(4) . . ?
C10 N1 Cu1 126.4(3) . . ?
C9 N1 Cu1 129.3(3) . . ?
C10 N2 C8 105.7(3) . . ?
C10 N2 C7 125.2(3) . . ?
C8 N2 C7 128.6(4) . . ?
C14 N3 C13 105.2(4) . . ?
C14 N3 Cu2 125.8(3) . 7_556 ?
C13 N3 Cu2 127.3(3) . 7_556 ?
C14 N4 C12 106.9(4) . . ?
C14 N4 C11 126.2(4) . . ?
C12 N4 C11 126.9(4) . . ?
C24 N5 C23 105.5(3) . . ?
C24 N5 Cu1 124.9(3) . . ?
C23 N5 Cu1 128.5(3) . . ?
C24 N6 C22 107.2(3) . . ?
C24 N6 C21 126.3(3) . . ?
C22 N6 C21 126.5(3) . . ?
C28 N7 C26 107.1(3) . . ?
C28 N7 C25 126.1(3) . . ?
C26 N7 C25 126.9(3) . . ?
C28 N8 C27 105.5(3) . . ?
C28 N8 Cu2 124.0(3) . . ?
C27 N8 Cu2 130.4(3) . . ?
Mo1 O2 Mo2 129.87(12) . 7_567 ?
Mo1 O2 Mo3 131.71(12) . 7_567 ?
Mo2 O2 Mo3 87.97(9) 7_567 7_567 ?
Mo1 O3 Mo4 129.37(14) . 7_567 ?
Mo1 O3 Mo2 130.72(12) . . ?
Mo4 O3 Mo2 87.57(8) 7_567 . ?
Mo2 O5 Mo4 125.11(12) . 7_567 ?
Mo2 O7 Mo3 122.20(13) . . ?
Mo4 O10 Mo3 122.33(12) . . ?
Mo1 O11 Mo4 129.99(14) . . ?
Mo1 O11 Mo3 130.15(12) . . ?
Mo4 O11 Mo3 88.89(8) . . ?
Mo4 O13 Cu1 135.66(15) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.114