# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Enbo Wang'
_publ_contact_author_address     
;
Department of Chemistry
Institute of Polyoxometalate Chemistry
Renmin Street No. 5268
Changchun
Jilin
130024
CHINA
;

_publ_contact_author_email       WANGENBO@PUBLIC.CC.JL.CN

_publ_section_title              
;
An unusual polyoxometalate-encapsulating 3D
polyrotaxane framework formed by molecular squares threading on a
twofold interpenetrated diamondoid skeleton
;
loop_
_publ_author_name
'Enbo Wang'
'Chao Qin'
'Zhong-Min Su'
'Xin-long Wang'

data_eee
_database_code_depnum_ccdc_archive 'CCDC 298626'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H68 Cu3 Mo12 N24 O42 P'
_chemical_formula_weight         3314.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_symmetry_Int_Tables_number      118

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

_cell_length_a                   18.443(3)
_cell_length_b                   18.443(3)
_cell_length_c                   15.166(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5158.5(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    47840
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3220
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean 0.01
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47840
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.47
_reflns_number_total             5891
_reflns_number_gt                4925
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_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^)+(0.0484P)^2^+0.2766P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.44(2)
_refine_ls_number_reflns         5891
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Cu1 Cu 0.70713(6) 0.20713(6) 0.2500 0.1120(5) Uani 1 2 d S . .
Cu2 Cu 1.0000 1.0000 0.5000 0.0479(2) Uani 1 4 d S . .
Mo1 Mo 1.06683(2) 0.11943(2) 0.16499(3) 0.04773(11) Uani 1 1 d . . .
Mo2 Mo 0.93966(2) 0.184424(19) -0.00737(4) 0.05063(11) Uani 1 1 d . . .
Mo3 Mo 0.87551(3) 0.05693(2) 0.16365(3) 0.05488(13) Uani 1 1 d . . .
P1 P 1.0000 0.0000 0.0000 0.0359(4) Uani 1 4 d S . .
C1 C 0.6336(3) 0.1361(3) 0.6196(3) 0.0526(12) Uani 1 1 d . . .
C2 C 0.5642(3) 0.1512(3) 0.5971(4) 0.0653(15) Uani 1 1 d . . .
H2A H 0.5520 0.1978 0.5788 0.078 Uiso 1 1 calc R . .
C3 C 0.5113(3) 0.0983(3) 0.6010(4) 0.0600(13) Uani 1 1 d . . .
H3A H 0.4640 0.1097 0.5850 0.072 Uiso 1 1 calc R . .
C4 C 0.5279(3) 0.0284(3) 0.6286(3) 0.0491(11) Uani 1 1 d . . .
C5 C 0.5988(3) 0.0142(3) 0.6554(3) 0.0550(12) Uani 1 1 d . . .
H5A H 0.6110 -0.0313 0.6772 0.066 Uiso 1 1 calc R . .
C6 C 0.6512(3) 0.0678(3) 0.6496(3) 0.0585(13) Uani 1 1 d . . .
H6A H 0.6987 0.0576 0.6661 0.070 Uiso 1 1 calc R . .
C7 C 0.6927(3) 0.1917(3) 0.6064(4) 0.0656(15) Uani 1 1 d . . .
H7A H 0.6742 0.2398 0.6193 0.079 Uiso 1 1 calc R . .
H7B H 0.7327 0.1819 0.6461 0.079 Uiso 1 1 calc R . .
C8 C 0.7679(5) 0.1399(7) 0.4108(6) 0.125(3) Uani 1 1 d . . .
H8A H 0.7979 0.1105 0.3770 0.150 Uiso 1 1 calc R . .
C9 C 0.6918(4) 0.2160(4) 0.4438(5) 0.086(2) Uani 1 1 d . . .
H9A H 0.6550 0.2505 0.4436 0.103 Uiso 1 1 calc R . .
C10 C 0.6859(3) 0.9470(4) 0.3626(4) 0.0711(16) Uani 1 1 d . . .
C11 C 0.6958(3) 0.9606(4) 0.2738(5) 0.0795(19) Uani 1 1 d . . .
H11A H 0.7321 0.9366 0.2428 0.095 Uiso 1 1 calc R . .
C12 C 0.6512(3) 1.0102(3) 0.2312(4) 0.0693(16) Uani 1 1 d . . .
H12A H 0.6580 1.0182 0.1712 0.083 Uiso 1 1 calc R . .
C13 C 0.5983(3) 1.0475(3) 0.2735(4) 0.0605(13) Uani 1 1 d . . .
C14 C 0.5886(3) 1.0336(4) 0.3645(4) 0.0694(16) Uani 1 1 d . . .
H14A H 0.5523 1.0580 0.3950 0.083 Uiso 1 1 calc R . .
C15 C 0.6313(4) 0.9854(4) 0.4086(5) 0.085(2) Uani 1 1 d . . .
H15A H 0.6245 0.9777 0.4687 0.102 Uiso 1 1 calc R . .
C16 C 0.7320(4) 0.8909(4) 0.4087(6) 0.087(2) Uani 1 1 d . . .
H16A H 0.7017 0.8621 0.4475 0.104 Uiso 1 1 calc R . .
H16B H 0.7531 0.8587 0.3651 0.104 Uiso 1 1 calc R . .
C17 C 0.8478(4) 0.9644(4) 0.5687(5) 0.086(2) Uani 1 1 d . . .
H17A H 0.8597 0.9784 0.6258 0.103 Uiso 1 1 calc R . .
C18 C 0.8564(3) 0.9414(3) 0.4346(4) 0.0642(14) Uani 1 1 d . . .
H18A H 0.8737 0.9349 0.3775 0.077 Uiso 1 1 calc R . .
N1 N 0.7180(2) 0.1885(3) 0.5143(3) 0.0620(11) Uani 1 1 d . . .
N2 N 0.7671(3) 0.1356(4) 0.4962(5) 0.109(2) Uani 1 1 d . . .
N3 N 0.7218(4) 0.1906(4) 0.3722(4) 0.0860(17) Uani 1 1 d . . .
N4 N 0.7908(3) 0.9250(3) 0.4608(4) 0.0665(13) Uani 1 1 d . . .
N5 N 0.7844(4) 0.9394(4) 0.5471(5) 0.101(2) Uani 1 1 d . . .
N6 N 0.8946(2) 0.9684(2) 0.5007(4) 0.0580(9) Uani 1 1 d . . .
O1 O 1.06460(16) 0.02135(16) 0.05767(19) 0.0414(7) Uani 1 1 d . . .
O2 O 1.15495(19) 0.12572(17) 0.0984(2) 0.0517(8) Uani 1 1 d . . .
O3 O 1.0822(2) 0.1811(2) 0.2441(3) 0.0679(11) Uani 1 1 d . . .
O4 O 1.01802(18) 0.17147(16) 0.0758(2) 0.0491(8) Uani 1 1 d . . .
O5 O 0.9736(2) 0.08275(19) 0.1966(2) 0.0560(9) Uani 1 1 d . . .
O6 O 0.9110(2) 0.26895(17) 0.0127(3) 0.0676(10) Uani 1 1 d . . .
O7 O 0.88435(17) 0.12787(17) 0.0741(2) 0.0502(8) Uani 1 1 d . . .
O8 O 0.8259(2) 0.1015(2) 0.2389(3) 0.0763(12) Uani 1 1 d . . .
O9 O 0.80020(18) 0.01073(19) 0.0970(2) 0.0531(8) Uani 1 1 d . . .
O10 O 0.8913(2) -0.03486(19) 0.2215(2) 0.0538(8) Uani 1 1 d . . .
O11 O 1.0000 1.0000 0.3534(4) 0.0951(18) 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
Cu1 0.1390(8) 0.1390(8) 0.0580(7) 0.0007(6) -0.0007(6) -0.0559(10)
Cu2 0.0519(3) 0.0519(3) 0.0400(5) 0.000 0.000 0.000
Mo1 0.0595(3) 0.0420(2) 0.0416(2) -0.00549(19) -0.0057(2) 0.00061(17)
Mo2 0.0563(2) 0.03789(19) 0.0576(2) 0.0027(2) -0.0067(2) 0.00423(15)
Mo3 0.0576(3) 0.0463(2) 0.0607(3) -0.0044(2) 0.0186(2) 0.00536(18)
P1 0.0357(5) 0.0357(5) 0.0362(9) 0.000 0.000 0.000
C1 0.055(3) 0.059(3) 0.044(2) -0.008(2) -0.002(2) 0.007(2)
C2 0.064(3) 0.052(3) 0.081(4) -0.002(3) -0.012(3) 0.004(3)
C3 0.063(3) 0.051(3) 0.066(3) 0.001(2) -0.013(3) 0.011(2)
C4 0.050(3) 0.054(3) 0.044(2) -0.004(2) -0.001(2) 0.009(2)
C5 0.057(3) 0.059(3) 0.049(3) 0.009(2) -0.002(2) 0.014(2)
C6 0.044(3) 0.072(4) 0.059(3) -0.001(3) -0.006(2) 0.007(2)
C7 0.063(4) 0.067(4) 0.067(3) -0.013(3) -0.001(3) -0.001(3)
C8 0.103(7) 0.181(10) 0.091(6) -0.018(7) 0.023(5) 0.042(7)
C9 0.102(6) 0.073(4) 0.083(5) 0.011(4) 0.014(4) 0.013(4)
C10 0.051(3) 0.085(4) 0.078(4) 0.000(3) -0.004(3) -0.009(3)
C11 0.062(4) 0.091(5) 0.086(5) -0.004(4) 0.015(3) -0.006(3)
C12 0.071(4) 0.076(4) 0.062(3) 0.008(3) 0.017(3) 0.003(3)
C13 0.054(3) 0.067(3) 0.060(3) -0.003(3) 0.004(3) -0.010(2)
C14 0.057(3) 0.093(5) 0.059(3) -0.010(3) 0.005(3) 0.007(3)
C15 0.079(5) 0.111(6) 0.066(4) 0.001(4) -0.004(3) -0.012(4)
C16 0.067(4) 0.078(4) 0.115(6) 0.011(4) -0.026(4) -0.011(3)
C17 0.095(5) 0.103(6) 0.060(4) -0.011(4) 0.017(4) 0.001(4)
C18 0.056(3) 0.075(4) 0.062(3) 0.008(3) 0.000(3) -0.011(3)
N1 0.059(2) 0.069(3) 0.058(3) -0.015(2) 0.002(2) -0.001(2)
N2 0.093(4) 0.166(6) 0.069(3) -0.005(5) 0.019(4) 0.037(4)
N3 0.095(4) 0.099(5) 0.064(3) -0.012(3) -0.004(3) -0.013(3)
N4 0.058(3) 0.076(3) 0.065(3) -0.005(3) -0.003(2) -0.002(2)
N5 0.067(4) 0.129(6) 0.106(5) -0.020(4) 0.021(4) -0.022(3)
N6 0.057(2) 0.064(2) 0.053(2) -0.002(3) 0.004(3) -0.0012(18)
O1 0.0421(16) 0.0414(17) 0.0406(16) -0.0021(13) -0.0042(13) -0.0007(12)
O2 0.0489(19) 0.0511(19) 0.0552(19) -0.0056(16) -0.0085(16) -0.0034(15)
O3 0.085(3) 0.059(2) 0.059(2) -0.0192(19) -0.007(2) 0.009(2)
O4 0.0542(19) 0.0392(17) 0.0539(19) -0.0033(15) -0.0013(16) 0.0016(15)
O5 0.063(2) 0.057(2) 0.0482(19) -0.0035(16) 0.0093(17) 0.0082(18)
O6 0.075(2) 0.0448(18) 0.083(3) -0.001(2) -0.014(2) 0.0105(15)
O7 0.0463(18) 0.0427(18) 0.062(2) 0.0012(16) -0.0003(16) 0.0014(13)
O8 0.076(3) 0.073(3) 0.080(3) -0.015(2) 0.028(2) 0.009(2)
O9 0.0450(19) 0.054(2) 0.060(2) -0.0007(16) 0.0114(16) 0.0038(15)
O10 0.068(2) 0.0512(19) 0.0418(18) 0.0022(15) 0.0098(16) -0.0019(17)
O11 0.122(6) 0.101(6) 0.063(3) 0.000 0.000 -0.015(5)

_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
Cu1 N3 1.898(6) . ?
Cu1 N3 1.898(6) 4_545 ?
Cu2 N6 2.029(4) 8_576 ?
Cu2 N6 2.029(4) . ?
Cu2 N6 2.029(4) 2_775 ?
Cu2 N6 2.029(4) 7_756 ?
Cu2 O11 2.223(6) . ?
Cu2 O11 2.223(6) 7_756 ?
Mo1 O3 1.677(4) . ?
Mo1 O4 1.886(3) . ?
Mo1 O5 1.909(4) . ?
Mo1 O2 1.917(4) . ?
Mo1 O10 1.940(3) 2_755 ?
Mo1 O1 2.434(3) . ?
Mo2 O6 1.674(3) . ?
Mo2 O9 1.909(3) 8_665 ?
Mo2 O2 1.912(3) 7_645 ?
Mo2 O7 1.912(3) . ?
Mo2 O4 1.934(3) . ?
Mo2 O1 2.446(3) 7_645 ?
Mo3 O8 1.678(4) . ?
Mo3 O7 1.893(3) . ?
Mo3 O9 1.918(4) . ?
Mo3 O10 1.929(4) . ?
Mo3 O5 1.937(4) . ?
Mo3 O1 2.426(3) 2_755 ?
P1 O1 1.530(3) 7_645 ?
P1 O1 1.530(3) . ?
P1 O1 1.530(3) 8_665 ?
P1 O1 1.530(3) 2_755 ?
C1 C2 1.353(7) . ?
C1 C6 1.378(7) . ?
C1 C7 1.510(8) . ?
C2 C3 1.381(8) . ?
C3 C4 1.390(7) . ?
C4 C5 1.395(7) . ?
C4 C4 1.469(10) 2_655 ?
C5 C6 1.385(8) . ?
C7 N1 1.474(7) . ?
C8 N2 1.297(12) . ?
C8 N3 1.393(12) . ?
C9 N1 1.277(8) . ?
C9 N3 1.306(9) . ?
C10 C11 1.382(9) . ?
C10 C15 1.414(9) . ?
C10 C16 1.510(9) . ?
C11 C12 1.391(9) . ?
C12 C13 1.355(8) . ?
C13 C14 1.415(8) . ?
C13 C13 1.506(12) 4_455 ?
C14 C15 1.363(9) . ?
C16 N4 1.482(8) . ?
C17 N5 1.299(10) . ?
C17 N6 1.346(8) . ?
C18 N4 1.309(8) . ?
C18 N6 1.324(8) . ?
N1 N2 1.358(7) . ?
N4 N5 1.339(7) . ?
O1 Mo3 2.426(3) 2_755 ?
O1 Mo2 2.446(3) 8_665 ?
O2 Mo2 1.912(3) 8_665 ?
O9 Mo2 1.909(3) 7_645 ?
O10 Mo1 1.940(3) 2_755 ?

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
N3 Cu1 N3 178.6(4) . 4_545 ?
N6 Cu2 N6 90.002(4) 8_576 . ?
N6 Cu2 N6 90.002(4) 8_576 2_775 ?
N6 Cu2 N6 179.4(3) . 2_775 ?
N6 Cu2 N6 179.4(3) 8_576 7_756 ?
N6 Cu2 N6 90.002(3) . 7_756 ?
N6 Cu2 N6 90.002(3) 2_775 7_756 ?
N6 Cu2 O11 89.68(15) 8_576 . ?
N6 Cu2 O11 90.32(15) . . ?
N6 Cu2 O11 90.32(15) 2_775 . ?
N6 Cu2 O11 89.68(15) 7_756 . ?
N6 Cu2 O11 90.32(15) 8_576 7_756 ?
N6 Cu2 O11 89.68(15) . 7_756 ?
N6 Cu2 O11 89.68(15) 2_775 7_756 ?
N6 Cu2 O11 90.32(15) 7_756 7_756 ?
O11 Cu2 O11 180.000(1) . 7_756 ?
O3 Mo1 O4 104.40(17) . . ?
O3 Mo1 O5 102.30(19) . . ?
O4 Mo1 O5 86.02(15) . . ?
O3 Mo1 O2 101.10(18) . . ?
O4 Mo1 O2 89.78(15) . . ?
O5 Mo1 O2 156.55(14) . . ?
O3 Mo1 O10 99.28(17) . 2_755 ?
O4 Mo1 O10 156.29(14) . 2_755 ?
O5 Mo1 O10 87.87(15) . 2_755 ?
O2 Mo1 O10 86.77(16) . 2_755 ?
O3 Mo1 O1 170.11(16) . . ?
O4 Mo1 O1 83.73(12) . . ?
O5 Mo1 O1 83.65(13) . . ?
O2 Mo1 O1 72.95(12) . . ?
O10 Mo1 O1 72.82(12) 2_755 . ?
O6 Mo2 O9 102.01(18) . 8_665 ?
O6 Mo2 O2 101.36(17) . 7_645 ?
O9 Mo2 O2 87.79(15) 8_665 7_645 ?
O6 Mo2 O7 102.82(18) . . ?
O9 Mo2 O7 155.14(14) 8_665 . ?
O2 Mo2 O7 88.56(15) 7_645 . ?
O6 Mo2 O4 103.43(17) . . ?
O9 Mo2 O4 88.28(14) 8_665 . ?
O2 Mo2 O4 155.18(14) 7_645 . ?
O7 Mo2 O4 84.81(15) . . ?
O6 Mo2 O1 172.29(17) . 7_645 ?
O9 Mo2 O1 73.17(13) 8_665 7_645 ?
O2 Mo2 O1 72.75(12) 7_645 7_645 ?
O7 Mo2 O1 82.27(12) . 7_645 ?
O4 Mo2 O1 82.66(11) . 7_645 ?
O8 Mo3 O7 101.30(19) . . ?
O8 Mo3 O9 100.4(2) . . ?
O7 Mo3 O9 89.50(15) . . ?
O8 Mo3 O10 101.7(2) . . ?
O7 Mo3 O10 156.94(14) . . ?
O9 Mo3 O10 87.64(16) . . ?
O8 Mo3 O5 102.3(2) . . ?
O7 Mo3 O5 86.26(15) . . ?
O9 Mo3 O5 157.23(14) . . ?
O10 Mo3 O5 87.58(15) . . ?
O8 Mo3 O1 172.01(17) . 2_755 ?
O7 Mo3 O1 84.07(12) . 2_755 ?
O9 Mo3 O1 73.51(12) . 2_755 ?
O10 Mo3 O1 73.18(12) . 2_755 ?
O5 Mo3 O1 83.80(13) . 2_755 ?
O1 P1 O1 109.08(11) 7_645 . ?
O1 P1 O1 110.2(2) 7_645 8_665 ?
O1 P1 O1 109.08(11) . 8_665 ?
O1 P1 O1 109.08(11) 7_645 2_755 ?
O1 P1 O1 110.2(2) . 2_755 ?
O1 P1 O1 109.08(11) 8_665 2_755 ?
C2 C1 C6 119.6(5) . . ?
C2 C1 C7 120.6(5) . . ?
C6 C1 C7 119.6(5) . . ?
C1 C2 C3 120.8(6) . . ?
C2 C3 C4 120.8(5) . . ?
C3 C4 C5 117.9(5) . . ?
C3 C4 C4 120.5(6) . 2_655 ?
C5 C4 C4 121.6(5) . 2_655 ?
C6 C5 C4 120.1(5) . . ?
C1 C6 C5 120.6(5) . . ?
N1 C7 C1 109.1(4) . . ?
N2 C8 N3 117.0(8) . . ?
N1 C9 N3 113.1(7) . . ?
C11 C10 C15 119.0(6) . . ?
C11 C10 C16 120.0(7) . . ?
C15 C10 C16 121.0(7) . . ?
C10 C11 C12 119.6(6) . . ?
C13 C12 C11 122.6(6) . . ?
C12 C13 C14 117.5(6) . . ?
C12 C13 C13 122.6(6) . 4_455 ?
C14 C13 C13 119.7(6) . 4_455 ?
C15 C14 C13 121.6(6) . . ?
C14 C15 C10 119.7(6) . . ?
N4 C16 C10 111.6(6) . . ?
N5 C17 N6 113.8(7) . . ?
N4 C18 N6 110.4(5) . . ?
C9 N1 N2 111.6(6) . . ?
C9 N1 C7 131.1(5) . . ?
N2 N1 C7 115.5(5) . . ?
C8 N2 N1 99.5(7) . . ?
C9 N3 C8 98.6(6) . . ?
C9 N3 Cu1 134.0(6) . . ?
C8 N3 Cu1 127.3(6) . . ?
C18 N4 N5 109.4(6) . . ?
C18 N4 C16 127.7(6) . . ?
N5 N4 C16 122.7(6) . . ?
C17 N5 N4 103.8(6) . . ?
C18 N6 C17 102.6(5) . . ?
C18 N6 Cu2 127.9(4) . . ?
C17 N6 Cu2 129.4(5) . . ?
P1 O1 Mo3 125.46(16) . 2_755 ?
P1 O1 Mo1 125.94(16) . . ?
Mo3 O1 Mo1 89.52(10) 2_755 . ?
P1 O1 Mo2 126.95(16) . 8_665 ?
Mo3 O1 Mo2 88.29(10) 2_755 8_665 ?
Mo1 O1 Mo2 88.56(10) . 8_665 ?
Mo2 O2 Mo1 125.68(17) 8_665 . ?
Mo1 O4 Mo2 152.53(19) . . ?
Mo1 O5 Mo3 149.7(2) . . ?
Mo3 O7 Mo2 152.47(18) . . ?
Mo2 O9 Mo3 124.94(18) 7_645 . ?
Mo3 O10 Mo1 124.37(17) . 2_755 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.071

# Attachment 'B709563E_ccdc_298626_cif.txt'