# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lxx137
_database_code_depnum_ccdc_archive 'CCDC 1407648'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         Cu(I)12Cl(trz)8[PW12O40]
_chemical_formula_sum            'C16 H16 Cl Cu12 N24 O40 P W12'
_chemical_formula_weight         4219.63

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'
W W -0.8490 6.8722 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.507(4)
_cell_length_b                   14.509(4)
_cell_length_c                   14.459(4)
_cell_angle_alpha                90
_cell_angle_beta                 121.212(7)
_cell_angle_gamma                90
_cell_volume                     3140.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3934
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.206

_exptl_crystal_description       block
_exptl_crystal_colour            dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not-measured
_exptl_crystal_density_diffrn    4.462
_exptl_crystal_F_000             3736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    26.006
_shelx_estimated_absorpt_T_min   0.047
_shelx_estimated_absorpt_T_max   0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11068
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         28.206
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3956
_reflns_number_gt                3326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+257.8971P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3956
_refine_ls_number_parameters     264
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.8715(10) 0.2275(9) 0.9682(11) 0.024(3) Uani 1 1 d . U . . .
C2 C 0.8559(13) 0.3138(11) 0.9810(14) 0.029(4) Uani 1 1 d . . . . .
H2 H 0.8366 0.3328 1.0270 0.034 Uiso 1 1 calc R U . . .
N6 N 0.8630(14) 0.0000 0.2917(16) 0.023(4) Uani 1 2 d S TU P . .
P1 P 0.5000 0.0000 0.5000 0.0132(14) Uani 1 4 d S TU P . .
W2 W 0.47631(5) 0.17290(4) 0.31514(5) 0.02002(18) Uani 1 1 d . . . . .
W1 W 0.64286(6) 0.0000 0.39261(7) 0.0168(2) Uani 1 2 d S T P . .
W4 W 0.33183(5) 0.17339(4) 0.41907(5) 0.02328(18) Uani 1 1 d . . . . .
W3 W 0.31074(7) 0.0000 0.23250(7) 0.0237(2) Uani 1 2 d S T P . .
Cu2 Cu 0.8676(2) 0.5000 0.9164(3) 0.0312(7) Uani 1 2 d S T P . .
Cu1 Cu 0.91857(17) 0.12203(14) 0.83281(18) 0.0315(5) Uani 1 1 d . . . . .
Cu3 Cu 0.87076(19) 0.12298(16) 0.04518(19) 0.0372(6) Uani 1 1 d . . . . .
O11 O 0.3038(10) 0.0896(10) 0.4978(11) 0.045(4) Uani 1 1 d . U . . .
O3 O 0.5558(10) -0.0901(9) 0.3081(10) 0.043(3) Uani 1 1 d . U . . .
O10 O 0.2764(12) 0.0913(12) 0.2992(13) 0.056(4) Uani 1 1 d . U . . .
O2 O 0.5506(13) -0.0570(12) 0.4627(13) 0.011(4) Uani 0.5 1 d . U P . .
O6 O 0.4688(11) 0.2545(8) 0.2282(10) 0.037(3) Uani 1 1 d . U . . .
Cu4 Cu 0.8768(2) 0.0000 0.4279(2) 0.0288(7) Uani 1 2 d S T P . .
Cl1 Cl 1.0000 0.0000 1.0000 0.037(2) Uani 1 4 d S T P . .
N1 N 0.8955(10) 0.2276(9) 0.8916(10) 0.020(3) Uani 1 1 d . U . . .
O12 O 0.2537(11) 0.2538(10) 0.3806(13) 0.047(4) Uani 1 1 d . U . . .
N5 N 0.8966(13) 0.0000 0.5680(15) 0.020(4) Uani 1 2 d S TU P . .
O4 O 0.7059(16) 0.0000 0.3366(17) 0.049(5) Uani 1 2 d S TU P . .
N7 N 0.8600(10) 0.0472(8) 0.1431(10) 0.022(3) Uani 1 1 d . U . . .
N2 N 0.9147(9) 0.0477(7) 0.7230(9) 0.015(2) Uani 1 1 d . U . . .
C4 C 0.8627(13) 0.0705(12) 0.2333(13) 0.028(4) Uani 1 1 d . . . . .
H4 H 0.8641 0.1315 0.2539 0.034 Uiso 1 1 calc R U . . .
C1 C 0.8916(14) 0.3144(11) 0.8637(15) 0.031(4) Uani 1 1 d . . . . .
H1 H 0.9020 0.3341 0.8100 0.037 Uiso 1 1 calc R U . . .
C3 C 0.9049(10) 0.0727(9) 0.6311(11) 0.016(3) Uani 1 1 d . U . . .
H3 H 0.9037 0.1338 0.6110 0.019 Uiso 1 1 calc R U . . .
N4 N 0.8712(11) 0.3713(10) 0.9197(11) 0.028(3) Uani 1 1 d . U . . .
O1 O 0.4341(13) 0.0646(12) 0.4047(13) 0.008(3) Uani 0.5 1 d . U P . .
O9 O 0.2230(13) 0.0000 0.1063(14) 0.030(4) Uani 1 2 d S TU P . .
O5 O 0.5726(10) 0.2169(9) 0.4446(11) 0.044(4) Uani 1 1 d . U . . .
O7 O 0.3863(11) 0.0896(11) 0.2249(12) 0.050(4) Uani 1 1 d . U . . .
O8 O 0.3993(11) 0.2194(11) 0.3588(12) 0.052(4) Uani 1 1 d . U . . .


_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
N3 C2 1.31(2) . ?
N3 N1 1.373(17) . ?
N3 Cu3 1.886(13) 1_556 ?
C2 N4 1.34(2) . ?
N6 C4 1.324(19) . ?
N6 C4 1.324(18) 6 ?
N6 Cu4 1.857(18) . ?
P1 O2 1.503(18) . ?
P1 O2 1.503(18) 6 ?
P1 O2 1.503(18) 2_656 ?
P1 O2 1.503(18) 5_656 ?
P1 O1 1.568(17) 6 ?
P1 O1 1.568(17) 2_656 ?
P1 O1 1.568(17) 5_656 ?
P1 O1 1.568(17) . ?
W2 O6 1.681(11) . ?
W2 O5 1.866(14) . ?
W2 O7 1.874(14) . ?
W2 O3 1.881(14) 6 ?
W2 O8 1.885(15) . ?
W2 O1 2.384(17) . ?
W2 O2 2.489(17) 6 ?
W1 O4 1.674(18) . ?
W1 O11 1.882(13) 2_656 ?
W1 O11 1.882(13) 5_656 ?
W1 O3 1.895(14) 6 ?
W1 O3 1.895(14) . ?
W1 O2 2.452(19) . ?
W1 O2 2.452(19) 6 ?
W4 O12 1.659(13) . ?
W4 O11 1.895(14) . ?
W4 O10 1.903(14) . ?
W4 O5 1.915(14) 2_656 ?
W4 O8 1.915(15) . ?
W4 O1 2.476(18) . ?
W4 O2 2.522(18) 5_656 ?
W3 O9 1.668(18) . ?
W3 O7 1.898(14) . ?
W3 O7 1.898(14) 6 ?
W3 O10 1.910(15) . ?
W3 O10 1.910(15) 6 ?
W3 O1 2.484(18) . ?
W3 O1 2.484(18) 6 ?
Cu2 N4 1.868(14) 6_565 ?
Cu2 N4 1.868(14) . ?
Cu1 N2 1.892(11) . ?
Cu1 N1 1.895(13) . ?
Cu1 Cl1 2.727(2) . ?
Cu3 N7 1.877(12) . ?
Cu3 N3 1.886(13) 1_554 ?
O11 W1 1.882(13) 5_656 ?
O3 W2 1.881(14) 6 ?
O2 O2 1.65(3) 6 ?
O2 O1 1.76(3) 6 ?
O2 O1 1.80(2) 5_656 ?
O2 W2 2.489(17) 6 ?
O2 W4 2.522(18) 5_656 ?
Cu4 N5 1.868(18) . ?
Cl1 Cu1 2.727(2) 6 ?
Cl1 Cu1 2.727(3) 2_757 ?
Cl1 Cu1 2.727(2) 5_757 ?
N1 C1 1.31(2) . ?
N5 C3 1.353(17) . ?
N5 C3 1.353(17) 6 ?
N7 C4 1.32(2) . ?
N7 N7 1.37(2) 6 ?
N2 C3 1.300(17) . ?
N2 N2 1.38(2) 6 ?
C1 N4 1.33(2) . ?
O1 O2 1.76(3) 6 ?
O1 O2 1.80(2) 5_656 ?
O5 W4 1.915(14) 2_656 ?

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 N3 N1 106.6(12) . . ?
C2 N3 Cu3 128.2(11) . 1_556 ?
N1 N3 Cu3 125.1(10) . 1_556 ?
N3 C2 N4 111.9(14) . . ?
C4 N6 C4 101.2(19) . 6 ?
C4 N6 Cu4 129.2(10) . . ?
C4 N6 Cu4 129.2(10) 6 . ?
O2 P1 O2 66.8(14) . 6 ?
O2 P1 O2 113.2(14) . 2_656 ?
O2 P1 O2 180.0(11) 6 2_656 ?
O2 P1 O2 180.0 . 5_656 ?
O2 P1 O2 113.2(14) 6 5_656 ?
O2 P1 O2 66.8(14) 2_656 5_656 ?
O2 P1 O1 70.0(10) . 6 ?
O2 P1 O1 108.4(9) 6 6 ?
O2 P1 O1 71.6(9) 2_656 6 ?
O2 P1 O1 110.0(10) 5_656 6 ?
O2 P1 O1 110.0(10) . 2_656 ?
O2 P1 O1 71.6(9) 6 2_656 ?
O2 P1 O1 108.4(9) 2_656 2_656 ?
O2 P1 O1 70.0(10) 5_656 2_656 ?
O1 P1 O1 180.0 6 2_656 ?
O2 P1 O1 71.6(9) . 5_656 ?
O2 P1 O1 110.0(10) 6 5_656 ?
O2 P1 O1 70.0(10) 2_656 5_656 ?
O2 P1 O1 108.4(9) 5_656 5_656 ?
O1 P1 O1 106.6(13) 6 5_656 ?
O1 P1 O1 73.4(13) 2_656 5_656 ?
O2 P1 O1 108.4(9) . . ?
O2 P1 O1 70.0(10) 6 . ?
O2 P1 O1 110.0(10) 2_656 . ?
O2 P1 O1 71.6(9) 5_656 . ?
O1 P1 O1 73.4(13) 6 . ?
O1 P1 O1 106.6(13) 2_656 . ?
O1 P1 O1 180.0 5_656 . ?
O6 W2 O5 100.9(7) . . ?
O6 W2 O7 102.8(7) . . ?
O5 W2 O7 156.2(7) . . ?
O6 W2 O3 100.5(7) . 6 ?
O5 W2 O3 87.9(6) . 6 ?
O7 W2 O3 86.0(6) . 6 ?
O6 W2 O8 101.9(7) . . ?
O5 W2 O8 88.4(6) . . ?
O7 W2 O8 88.5(6) . . ?
O3 W2 O8 157.6(7) 6 . ?
O6 W2 O1 160.7(7) . . ?
O5 W2 O1 93.1(7) . . ?
O7 W2 O1 64.4(6) . . ?
O3 W2 O1 93.1(6) 6 . ?
O8 W2 O1 65.0(7) . . ?
O6 W2 O2 156.9(7) . 6 ?
O5 W2 O2 64.7(6) . 6 ?
O7 W2 O2 92.2(7) . 6 ?
O3 W2 O2 62.7(6) 6 6 ?
O8 W2 O2 95.8(7) . 6 ?
O1 W2 O2 42.3(7) . 6 ?
O4 W1 O11 104.1(8) . 2_656 ?
O4 W1 O11 104.1(8) . 5_656 ?
O11 W1 O11 87.5(9) 2_656 5_656 ?
O4 W1 O3 101.5(8) . 6 ?
O11 W1 O3 87.0(6) 2_656 6 ?
O11 W1 O3 154.4(7) 5_656 6 ?
O4 W1 O3 101.5(8) . . ?
O11 W1 O3 154.4(7) 2_656 . ?
O11 W1 O3 87.0(6) 5_656 . ?
O3 W1 O3 87.2(8) 6 . ?
O4 W1 O2 160.1(4) . . ?
O11 W1 O2 91.8(6) 2_656 . ?
O11 W1 O2 64.2(7) 5_656 . ?
O3 W1 O2 91.0(7) 6 . ?
O3 W1 O2 63.4(6) . . ?
O4 W1 O2 160.1(4) . 6 ?
O11 W1 O2 64.2(7) 2_656 6 ?
O11 W1 O2 91.8(6) 5_656 6 ?
O3 W1 O2 63.4(6) 6 6 ?
O3 W1 O2 91.0(7) . 6 ?
O2 W1 O2 39.4(8) . 6 ?
O12 W4 O11 103.1(7) . . ?
O12 W4 O10 101.1(8) . . ?
O11 W4 O10 88.7(6) . . ?
O12 W4 O5 104.0(7) . 2_656 ?
O11 W4 O5 87.3(6) . 2_656 ?
O10 W4 O5 154.9(8) . 2_656 ?
O12 W4 O8 101.4(8) . . ?
O11 W4 O8 155.4(8) . . ?
O10 W4 O8 87.0(6) . . ?
O5 W4 O8 86.4(6) 2_656 . ?
O12 W4 O1 157.9(6) . . ?
O11 W4 O1 93.7(6) . . ?
O10 W4 O1 64.8(7) . . ?
O5 W4 O1 90.7(7) 2_656 . ?
O8 W4 O1 62.6(7) . . ?
O12 W4 O2 159.9(7) . 5_656 ?
O11 W4 O2 62.5(6) . 5_656 ?
O10 W4 O2 92.9(7) . 5_656 ?
O5 W4 O2 63.4(6) 2_656 5_656 ?
O8 W4 O2 93.6(7) . 5_656 ?
O1 W4 O2 42.1(5) . 5_656 ?
O9 W3 O7 102.2(7) . . ?
O9 W3 O7 102.2(7) . 6 ?
O7 W3 O7 86.5(10) . 6 ?
O9 W3 O10 101.5(7) . . ?
O7 W3 O10 88.0(6) . . ?
O7 W3 O10 156.3(8) 6 . ?
O9 W3 O10 101.5(7) . 6 ?
O7 W3 O10 156.3(8) . 6 ?
O7 W3 O10 88.0(6) 6 6 ?
O10 W3 O10 87.9(10) . 6 ?
O9 W3 O1 157.8(4) . . ?
O7 W3 O1 61.9(6) . . ?
O7 W3 O1 92.7(7) 6 . ?
O10 W3 O1 64.5(7) . . ?
O10 W3 O1 95.4(7) 6 . ?
O9 W3 O1 157.8(4) . 6 ?
O7 W3 O1 92.7(7) . 6 ?
O7 W3 O1 61.9(6) 6 6 ?
O10 W3 O1 95.4(7) . 6 ?
O10 W3 O1 64.5(7) 6 6 ?
O1 W3 O1 44.3(8) . 6 ?
N4 Cu2 N4 176.6(11) 6_565 . ?
N2 Cu1 N1 156.2(5) . . ?
N2 Cu1 Cl1 98.6(3) . . ?
N1 Cu1 Cl1 105.2(4) . . ?
N7 Cu3 N3 161.9(6) . 1_554 ?
W1 O11 W4 141.2(9) 5_656 . ?
W2 O3 W1 140.9(8) 6 . ?
W4 O10 W3 138.5(10) . . ?
P1 O2 O2 56.6(7) . 6 ?
P1 O2 O1 56.8(9) . 6 ?
O2 O2 O1 93.6(8) 6 6 ?
P1 O2 O1 55.9(8) . 5_656 ?
O2 O2 O1 93.5(8) 6 5_656 ?
O1 O2 O1 89.9(12) 6 5_656 ?
P1 O2 W1 126.9(10) . . ?
O2 O2 W1 70.3(4) 6 . ?
O1 O2 W1 132.3(10) 6 . ?
O1 O2 W1 134.1(11) 5_656 . ?
P1 O2 W2 122.4(11) . 6 ?
O2 O2 W2 132.5(4) 6 6 ?
O1 O2 W2 65.7(8) 6 6 ?
O1 O2 W2 126.6(11) 5_656 6 ?
W1 O2 W2 92.2(6) . 6 ?
P1 O2 W4 123.4(9) . 5_656 ?
O2 O2 W4 132.0(4) 6 5_656 ?
O1 O2 W4 128.1(11) 6 5_656 ?
O1 O2 W4 67.5(8) 5_656 5_656 ?
W1 O2 W4 91.5(7) . 5_656 ?
W2 O2 W4 90.5(6) 6 5_656 ?
N6 Cu4 N5 177.2(9) . . ?
Cu1 Cl1 Cu1 180.0 6 2_757 ?
Cu1 Cl1 Cu1 99.05(8) 6 5_757 ?
Cu1 Cl1 Cu1 80.95(8) 2_757 5_757 ?
Cu1 Cl1 Cu1 80.95(8) 6 . ?
Cu1 Cl1 Cu1 99.05(8) 2_757 . ?
Cu1 Cl1 Cu1 180.0 5_757 . ?
C1 N1 N3 105.0(12) . . ?
C1 N1 Cu1 128.8(11) . . ?
N3 N1 Cu1 125.9(10) . . ?
C3 N5 C3 102.5(16) . 6 ?
C3 N5 Cu4 128.8(8) . . ?
C3 N5 Cu4 128.8(8) 6 . ?
C4 N7 N7 104.8(9) . 6 ?
C4 N7 Cu3 128.8(11) . . ?
N7 N7 Cu3 125.8(4) 6 . ?
C3 N2 N2 106.2(8) . 6 ?
C3 N2 Cu1 128.8(9) . . ?
N2 N2 Cu1 124.8(3) 6 . ?
N6 C4 N7 114.6(15) . . ?
N1 C1 N4 113.3(14) . . ?
N2 C3 N5 112.5(12) . . ?
C1 N4 C2 103.0(13) . . ?
C1 N4 Cu2 128.4(12) . . ?
C2 N4 Cu2 128.5(11) . . ?
P1 O1 O2 53.3(8) . 6 ?
P1 O1 O2 52.5(8) . 5_656 ?
O2 O1 O2 89.6(12) 6 5_656 ?
P1 O1 W2 125.3(10) . . ?
O2 O1 W2 72.0(8) 6 . ?
O2 O1 W2 134.7(11) 5_656 . ?
P1 O1 W4 122.8(9) . . ?
O2 O1 W4 135.2(11) 6 . ?
O2 O1 W4 70.3(8) 5_656 . ?
W2 O1 W4 93.8(6) . . ?
P1 O1 W3 121.1(9) . . ?
O2 O1 W3 130.1(10) 6 . ?
O2 O1 W3 128.1(11) 5_656 . ?
W2 O1 W3 93.3(5) . . ?
W4 O1 W3 91.9(6) . . ?
W2 O5 W4 140.6(8) . 2_656 ?
W2 O7 W3 139.5(8) . . ?
W2 O8 W4 138.1(10) . . ?

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
N1 N3 C2 N4 -2(2) . . . . ?
Cu3 N3 C2 N4 173.5(13) 1_556 . . . ?
O12 W4 O11 W1 -155.2(13) . . . 5_656 ?
O10 W4 O11 W1 103.7(14) . . . 5_656 ?
O5 W4 O11 W1 -51.5(13) 2_656 . . 5_656 ?
O8 W4 O11 W1 24(2) . . . 5_656 ?
O1 W4 O11 W1 39.0(14) . . . 5_656 ?
O2 W4 O11 W1 9.8(11) 5_656 . . 5_656 ?
O4 W1 O3 W2 155.7(13) . . . 6 ?
O11 W1 O3 W2 -26(2) 2_656 . . 6 ?
O11 W1 O3 W2 51.9(13) 5_656 . . 6 ?
O3 W1 O3 W2 -103.1(11) 6 . . 6 ?
O2 W1 O3 W2 -10.6(12) . . . 6 ?
O2 W1 O3 W2 -39.9(13) 6 . . 6 ?
O2 P1 O2 O2 180.000(5) 2_656 . . 6 ?
O1 P1 O2 O2 121.4(8) 6 . . 6 ?
O1 P1 O2 O2 -58.6(8) 2_656 . . 6 ?
O1 P1 O2 O2 -122.3(8) 5_656 . . 6 ?
O1 P1 O2 O2 57.7(8) . . . 6 ?
O2 P1 O2 O1 -121.4(8) 6 . . 6 ?
O2 P1 O2 O1 58.6(8) 2_656 . . 6 ?
O1 P1 O2 O1 180.000(2) 2_656 . . 6 ?
O1 P1 O2 O1 116.2(13) 5_656 . . 6 ?
O1 P1 O2 O1 -63.8(13) . . . 6 ?
O2 P1 O2 O1 122.3(8) 6 . . 5_656 ?
O2 P1 O2 O1 -57.7(8) 2_656 . . 5_656 ?
O1 P1 O2 O1 -116.2(13) 6 . . 5_656 ?
O1 P1 O2 O1 63.8(13) 2_656 . . 5_656 ?
O1 P1 O2 O1 180.000(7) . . . 5_656 ?
O2 P1 O2 W1 -0.5(15) 6 . . . ?
O2 P1 O2 W1 179.5(15) 2_656 . . . ?
O1 P1 O2 W1 120.9(13) 6 . . . ?
O1 P1 O2 W1 -59.1(13) 2_656 . . . ?
O1 P1 O2 W1 -122.9(14) 5_656 . . . ?
O1 P1 O2 W1 57.1(14) . . . . ?
O2 P1 O2 W2 -122.7(8) 6 . . 6 ?
O2 P1 O2 W2 57.3(8) 2_656 . . 6 ?
O1 P1 O2 W2 -1.2(9) 6 . . 6 ?
O1 P1 O2 W2 178.8(9) 2_656 . . 6 ?
O1 P1 O2 W2 115.0(12) 5_656 . . 6 ?
O1 P1 O2 W2 -65.0(12) . . . 6 ?
O2 P1 O2 W4 121.7(8) 6 . . 5_656 ?
O2 P1 O2 W4 -58.3(8) 2_656 . . 5_656 ?
O1 P1 O2 W4 -116.9(13) 6 . . 5_656 ?
O1 P1 O2 W4 63.1(13) 2_656 . . 5_656 ?
O1 P1 O2 W4 -0.7(10) 5_656 . . 5_656 ?
O1 P1 O2 W4 179.3(10) . . . 5_656 ?
C2 N3 N1 C1 -1(2) . . . . ?
Cu3 N3 N1 C1 -176.4(13) 1_556 . . . ?
C2 N3 N1 Cu1 -175.7(13) . . . . ?
Cu3 N3 N1 Cu1 9(2) 1_556 . . . ?
N2 Cu1 N1 C1 -35(3) . . . . ?
Cl1 Cu1 N1 C1 149.9(16) . . . . ?
N2 Cu1 N1 N3 139.0(14) . . . . ?
Cl1 Cu1 N1 N3 -36.1(14) . . . . ?
N3 Cu3 N7 C4 -20(3) 1_554 . . . ?
N3 Cu3 N7 N7 169.4(19) 1_554 . . 6 ?
N1 Cu1 N2 C3 24(2) . . . . ?
Cl1 Cu1 N2 C3 -160.3(13) . . . . ?
N1 Cu1 N2 N2 -149.8(13) . . . 6 ?
Cl1 Cu1 N2 N2 25.4(3) . . . 6 ?
C4 N6 C4 N7 1(3) 6 . . . ?
Cu4 N6 C4 N7 173.8(14) . . . . ?
N7 N7 C4 N6 -1.0(19) 6 . . . ?
Cu3 N7 C4 N6 -172.8(14) . . . . ?
N3 N1 C1 N4 3(2) . . . . ?
Cu1 N1 C1 N4 178.1(13) . . . . ?
N2 N2 C3 N5 1.1(16) 6 . . . ?
Cu1 N2 C3 N5 -174.0(13) . . . . ?
C3 N5 C3 N2 -2(2) 6 . . . ?
Cu4 N5 C3 N2 177.3(13) . . . . ?
N1 C1 N4 C2 -4(2) . . . . ?
N1 C1 N4 Cu2 174.4(13) . . . . ?
N3 C2 N4 C1 4(2) . . . . ?
N3 C2 N4 Cu2 -174.8(13) . . . . ?
O2 P1 O1 O2 -55.8(13) . . . 6 ?
O2 P1 O1 O2 180.000(3) 2_656 . . 6 ?
O2 P1 O1 O2 124.2(13) 5_656 . . 6 ?
O1 P1 O1 O2 -117.3(8) 6 . . 6 ?
O1 P1 O1 O2 62.7(8) 2_656 . . 6 ?
O2 P1 O1 O2 180.001(5) . . . 5_656 ?
O2 P1 O1 O2 -124.2(13) 6 . . 5_656 ?
O2 P1 O1 O2 55.8(13) 2_656 . . 5_656 ?
O1 P1 O1 O2 118.4(9) 6 . . 5_656 ?
O1 P1 O1 O2 -61.6(9) 2_656 . . 5_656 ?
O2 P1 O1 W2 -57.1(13) . . . . ?
O2 P1 O1 W2 -1.3(10) 6 . . . ?
O2 P1 O1 W2 178.7(10) 2_656 . . . ?
O2 P1 O1 W2 122.9(13) 5_656 . . . ?
O1 P1 O1 W2 -118.7(9) 6 . . . ?
O1 P1 O1 W2 61.3(9) 2_656 . . . ?
O2 P1 O1 W4 179.3(10) . . . . ?
O2 P1 O1 W4 -124.9(13) 6 . . . ?
O2 P1 O1 W4 55.1(13) 2_656 . . . ?
O2 P1 O1 W4 -0.7(10) 5_656 . . . ?
O1 P1 O1 W4 117.8(8) 6 . . . ?
O1 P1 O1 W4 -62.2(8) 2_656 . . . ?
O2 P1 O1 W3 63.5(13) . . . . ?
O2 P1 O1 W3 119.3(12) 6 . . . ?
O2 P1 O1 W3 -60.7(12) 2_656 . . . ?
O2 P1 O1 W3 -116.5(13) 5_656 . . . ?
O1 P1 O1 W3 1.9(14) 6 . . . ?
O1 P1 O1 W3 -178.1(14) 2_656 . . . ?
O6 W2 O5 W4 -150.7(14) . . . 2_656 ?
O7 W2 O5 W4 25(2) . . . 2_656 ?
O3 W2 O5 W4 -50.4(14) 6 . . 2_656 ?
O8 W2 O5 W4 107.5(14) . . . 2_656 ?
O1 W2 O5 W4 42.6(14) . . . 2_656 ?
O2 W2 O5 W4 10.2(12) 6 . . 2_656 ?
O6 W2 O7 W3 -154.3(14) . . . . ?
O5 W2 O7 W3 30(3) . . . . ?
O3 W2 O7 W3 105.8(15) 6 . . . ?
O8 W2 O7 W3 -52.4(15) . . . . ?
O1 W2 O7 W3 10.4(13) . . . . ?
O2 W2 O7 W3 43.4(15) 6 . . . ?
O9 W3 O7 W2 153.2(14) . . . . ?
O7 W3 O7 W2 -105.1(12) 6 . . . ?
O10 W3 O7 W2 51.8(15) . . . . ?
O10 W3 O7 W2 -28(3) 6 . . . ?
O1 W3 O7 W2 -10.2(13) . . . . ?
O1 W3 O7 W2 -43.5(15) 6 . . . ?
O6 W2 O8 W4 157.7(13) . . . . ?
O5 W2 O8 W4 -101.5(13) . . . . ?
O7 W2 O8 W4 55.0(14) . . . . ?
O3 W2 O8 W4 -21(2) 6 . . . ?
O1 W2 O8 W4 -7.3(11) . . . . ?
O2 W2 O8 W4 -37.1(13) 6 . . . ?

_refine_diff_density_max         3.330
_refine_diff_density_min         -3.574
_refine_diff_density_rms         0.571

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_y
_database_code_depnum_ccdc_archive 'CCDC 1409593'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         Cu(I)12Cl(trz)8[PMo12O40]
_chemical_formula_sum            'C16 H16 Cl Cu12 Mo12 N24 O40 P'
_chemical_formula_weight         3164.71

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'
Cl Cl 0.1484 0.1585 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.436(2)
_cell_length_b                   14.520(2)
_cell_length_c                   14.457(3)
_cell_angle_alpha                90
_cell_angle_beta                 121.431(4)
_cell_angle_gamma                90
_cell_volume                     3123.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3934
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.424

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not-measured
_exptl_crystal_density_diffrn    3.365
_exptl_crystal_F_000             2968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    6.482
_shelx_estimated_absorpt_T_min   0.247
_shelx_estimated_absorpt_T_max   0.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11565
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.960
_diffrn_reflns_theta_max         28.424
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4072
_reflns_number_gt                3271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+67.7684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4072
_refine_ls_number_parameters     264
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.35996(6) 1.0000 0.11161(8) 0.0278(2) Uani 1 2 d S T P . .
Mo2 Mo 0.52421(5) 0.82457(5) 0.18298(5) 0.03136(17) Uani 1 1 d . . . . .
Mo3 Mo 0.32838(5) 0.82920(5) -0.08212(5) 0.03461(18) Uani 1 1 d . . . . .
Mo4 Mo 0.31089(6) 1.0000 -0.26988(7) 0.0369(3) Uani 1 2 d S T P . .
P1 P 0.5000 1.0000 0.0000 0.0147(6) Uani 1 4 d S T P . .
Cu1 Cu 0.12988(8) 0.12270(9) 0.45565(8) 0.0426(3) Uani 1 1 d . . . . .
Cu2 Cu 0.08255(7) 0.12194(8) 0.66829(8) 0.0374(3) Uani 1 1 d . . . . .
Cu3 Cu 0.12990(11) 0.5000 0.58189(13) 0.0379(3) Uani 1 2 d S T P . .
Cu4 Cu 0.12438(10) 0.0000 0.07326(10) 0.0349(3) Uani 1 2 d S T P . .
C1 C 0.1399(5) 0.0725(6) 0.2692(6) 0.0339(18) Uani 1 1 d . . . . .
H1 H 0.1399 0.1335 0.2496 0.041 Uiso 1 1 calc R U . . .
C2 C 0.1410(6) 0.3134(6) 0.5159(6) 0.0334(18) Uani 1 1 d . . . . .
H2 H 0.1579 0.3321 0.4675 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1051(5) 0.3132(6) 0.6345(6) 0.0315(17) Uani 1 1 d . . . . .
H3 H 0.0920 0.3324 0.6861 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0948(5) 0.0722(5) 0.8699(5) 0.0234(14) Uani 1 1 d . . . . .
H4 H 0.0969 0.1332 0.8906 0.028 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0000 0.0000 0.5000 0.0422(10) Uani 1 4 d S T P . .
N1 N 0.1415(4) 0.0472(5) 0.3574(5) 0.0310(14) Uani 1 1 d . . . . .
N2 N 0.1383(6) 0.0000 0.2108(7) 0.029(2) Uani 1 2 d S T P . .
N3 N 0.1277(4) 0.2268(5) 0.5311(5) 0.0288(14) Uani 1 1 d . . . . .
N4 N 0.1043(4) 0.2268(5) 0.6083(5) 0.0294(14) Uani 1 1 d . . . . .
N5 N 0.1271(4) 0.3718(5) 0.5788(5) 0.0297(14) Uani 1 1 d . . . . .
N6 N 0.0849(4) 0.0472(4) 0.7768(4) 0.0239(12) Uani 1 1 d . . . . .
N7 N 0.1015(6) 0.0000 0.9316(7) 0.0264(19) Uani 1 2 d S T P . .
O1 O 0.5672(5) 0.9341(6) 0.0943(6) 0.0151(17) Uani 0.5 1 d . . P . .
O2 O 0.4499(6) 1.0557(6) 0.0378(7) 0.0175(18) Uani 0.5 1 d . . P . .
O3 O 0.3025(5) 1.0892(5) -0.0022(5) 0.058(2) Uani 1 1 d . . . . .
O4 O 0.2966(7) 1.0000 0.1651(8) 0.069(4) Uani 1 2 d S T P . .
O5 O 0.4446(5) 0.9092(4) 0.1934(5) 0.054(2) Uani 1 1 d . . . . .
O6 O 0.6169(5) 0.9091(6) 0.2780(6) 0.071(2) Uani 1 1 d . U . . .
O7 O 0.5341(5) 0.7454(4) 0.2709(5) 0.0460(16) Uani 1 1 d . . . . .
O8 O 0.6015(5) 0.7806(6) 0.1406(6) 0.072(2) Uani 1 1 d . U . . .
O9 O 0.4250(5) 0.7813(4) 0.0546(5) 0.0513(18) Uani 1 1 d . . . . .
O10 O 0.2501(5) 0.7502(5) -0.1189(6) 0.058(2) Uani 1 1 d . . . . .
O11 O 0.2759(5) 0.9098(6) -0.2012(6) 0.071(2) Uani 1 1 d . U . . .
O12 O 0.2208(5) 1.0000 -0.3953(6) 0.042(2) Uani 1 2 d S T P . .


_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 O4 1.646(9) . ?
Mo1 O5 1.869(6) 6_575 ?
Mo1 O5 1.869(6) . ?
Mo1 O3 1.916(6) 6_575 ?
Mo1 O3 1.916(6) . ?
Mo1 O2 2.449(9) . ?
Mo1 O2 2.449(9) 6_575 ?
Mo2 O7 1.654(6) . ?
Mo2 O8 1.861(7) . ?
Mo2 O9 1.866(6) . ?
Mo2 O5 1.918(7) . ?
Mo2 O6 1.921(7) . ?
Mo2 O1 2.395(8) . ?
Mo2 O2 2.505(9) 6_575 ?
Mo3 O10 1.644(6) . ?
Mo3 O3 1.866(7) 6_575 ?
Mo3 O11 1.879(7) . ?
Mo3 O9 1.938(6) . ?
Mo3 O8 1.946(7) 2_655 ?
Mo3 O1 2.450(9) 2_655 ?
Mo4 O12 1.668(7) . ?
Mo4 O6 1.870(7) 5_675 ?
Mo4 O6 1.870(7) 2_655 ?
Mo4 O11 1.924(7) 6_575 ?
Mo4 O11 1.924(7) . ?
Mo4 O1 2.499(8) 5_675 ?
Mo4 O1 2.499(8) 2_655 ?
P1 O2 1.487(8) . ?
P1 O2 1.487(8) 6_575 ?
P1 O2 1.487(8) 2_655 ?
P1 O2 1.487(8) 5_675 ?
P1 O1 1.575(8) . ?
P1 O1 1.575(8) 6_575 ?
P1 O1 1.575(8) 2_655 ?
P1 O1 1.575(8) 5_675 ?
Cu1 N3 1.876(7) . ?
Cu1 N1 1.887(6) . ?
Cu2 N4 1.886(7) . ?
Cu2 N6 1.891(6) . ?
Cu2 Cl1 2.7338(12) . ?
Cu3 N5 1.862(7) 6_565 ?
Cu3 N5 1.862(7) . ?
Cu4 N7 1.872(8) 1_554 ?
Cu4 N2 1.873(9) . ?
C1 N1 1.313(9) . ?
C1 N2 1.341(9) . ?
C1 H1 0.9300 . ?
C2 N3 1.317(10) . ?
C2 N5 1.354(10) . ?
C2 H2 0.9300 . ?
C3 N4 1.307(10) . ?
C3 N5 1.358(10) . ?
C3 H3 0.9300 . ?
C4 N6 1.315(8) . ?
C4 N7 1.341(8) . ?
C4 H4 0.9300 . ?
Cl1 Cu2 2.7338(12) 5_556 ?
Cl1 Cu2 2.7338(12) 6 ?
Cl1 Cu2 2.7338(12) 2_556 ?
N1 N1 1.370(13) 6 ?
N2 C1 1.342(9) 6 ?
N3 N4 1.373(8) . ?
N6 N6 1.370(12) 6 ?
N7 C4 1.341(8) 6 ?
N7 Cu4 1.872(8) 1_556 ?
O1 O2 1.769(12) 6_575 ?
O1 O2 1.779(11) 5_675 ?
O1 Mo3 2.450(9) 2_655 ?
O1 Mo4 2.499(8) 5_675 ?
O2 O2 1.616(18) 6_575 ?
O2 O1 1.769(12) 6_575 ?
O2 O1 1.779(11) 5_675 ?
O2 Mo2 2.505(9) 6_575 ?
O3 Mo3 1.866(7) 6_575 ?
O6 Mo4 1.870(7) 5_675 ?
O8 Mo3 1.946(7) 2_655 ?

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
O4 Mo1 O5 101.8(4) . 6_575 ?
O4 Mo1 O5 101.8(4) . . ?
O5 Mo1 O5 89.7(4) 6_575 . ?
O4 Mo1 O3 103.0(4) . 6_575 ?
O5 Mo1 O3 155.1(4) 6_575 6_575 ?
O5 Mo1 O3 87.3(3) . 6_575 ?
O4 Mo1 O3 103.0(4) . . ?
O5 Mo1 O3 87.3(3) 6_575 . ?
O5 Mo1 O3 155.1(4) . . ?
O3 Mo1 O3 85.1(4) 6_575 . ?
O4 Mo1 O2 160.7(2) . . ?
O5 Mo1 O2 64.5(3) 6_575 . ?
O5 Mo1 O2 92.0(3) . . ?
O3 Mo1 O2 90.9(3) 6_575 . ?
O3 Mo1 O2 64.5(3) . . ?
O4 Mo1 O2 160.7(2) . 6_575 ?
O5 Mo1 O2 92.0(3) 6_575 6_575 ?
O5 Mo1 O2 64.5(3) . 6_575 ?
O3 Mo1 O2 64.5(3) 6_575 6_575 ?
O3 Mo1 O2 90.9(3) . 6_575 ?
O2 Mo1 O2 38.5(4) . 6_575 ?
O7 Mo2 O8 102.2(4) . . ?
O7 Mo2 O9 101.6(3) . . ?
O8 Mo2 O9 90.7(3) . . ?
O7 Mo2 O5 100.1(3) . . ?
O8 Mo2 O5 157.6(4) . . ?
O9 Mo2 O5 87.7(3) . . ?
O7 Mo2 O6 100.5(4) . . ?
O8 Mo2 O6 88.4(3) . . ?
O9 Mo2 O6 157.5(4) . . ?
O5 Mo2 O6 84.7(3) . . ?
O7 Mo2 O1 159.4(3) . . ?
O8 Mo2 O1 64.5(4) . . ?
O9 Mo2 O1 94.5(3) . . ?
O5 Mo2 O1 93.3(3) . . ?
O6 Mo2 O1 65.0(3) . . ?
O7 Mo2 O2 158.0(3) . 6_575 ?
O8 Mo2 O2 96.3(4) . 6_575 ?
O9 Mo2 O2 66.1(3) . 6_575 ?
O5 Mo2 O2 62.7(3) . 6_575 ?
O6 Mo2 O2 91.7(4) . 6_575 ?
O1 Mo2 O2 42.3(3) . 6_575 ?
O10 Mo3 O3 102.5(4) . 6_575 ?
O10 Mo3 O11 102.3(4) . . ?
O3 Mo3 O11 90.7(3) 6_575 . ?
O10 Mo3 O9 102.3(4) . . ?
O3 Mo3 O9 87.6(3) 6_575 . ?
O11 Mo3 O9 155.1(4) . . ?
O10 Mo3 O8 102.1(4) . 2_655 ?
O3 Mo3 O8 155.3(4) 6_575 2_655 ?
O11 Mo3 O8 86.8(3) . 2_655 ?
O9 Mo3 O8 84.5(3) . 2_655 ?
O10 Mo3 O1 158.9(3) . 2_655 ?
O3 Mo3 O1 94.5(3) 6_575 2_655 ?
O11 Mo3 O1 64.6(3) . 2_655 ?
O9 Mo3 O1 90.8(3) . 2_655 ?
O8 Mo3 O1 62.3(3) 2_655 2_655 ?
O12 Mo4 O6 102.4(3) . 5_675 ?
O12 Mo4 O6 102.4(3) . 2_655 ?
O6 Mo4 O6 89.8(5) 5_675 2_655 ?
O12 Mo4 O11 100.9(3) . 6_575 ?
O6 Mo4 O11 87.5(3) 5_675 6_575 ?
O6 Mo4 O11 156.6(4) 2_655 6_575 ?
O12 Mo4 O11 100.9(3) . . ?
O6 Mo4 O11 156.6(4) 5_675 . ?
O6 Mo4 O11 87.5(3) 2_655 . ?
O11 Mo4 O11 85.8(5) 6_575 . ?
O12 Mo4 O1 157.4(2) . 5_675 ?
O6 Mo4 O1 63.2(3) 5_675 5_675 ?
O6 Mo4 O1 95.2(3) 2_655 5_675 ?
O11 Mo4 O1 63.0(3) 6_575 5_675 ?
O11 Mo4 O1 93.9(3) . 5_675 ?
O12 Mo4 O1 157.4(2) . 2_655 ?
O6 Mo4 O1 95.2(3) 5_675 2_655 ?
O6 Mo4 O1 63.2(3) 2_655 2_655 ?
O11 Mo4 O1 93.9(3) 6_575 2_655 ?
O11 Mo4 O1 63.0(3) . 2_655 ?
O1 Mo4 O1 45.0(4) 5_675 2_655 ?
O2 P1 O2 65.8(7) . 6_575 ?
O2 P1 O2 114.2(7) . 2_655 ?
O2 P1 O2 180.0(5) 6_575 2_655 ?
O2 P1 O2 180.0 . 5_675 ?
O2 P1 O2 114.2(7) 6_575 5_675 ?
O2 P1 O2 65.8(7) 2_655 5_675 ?
O2 P1 O1 109.0(4) . . ?
O2 P1 O1 70.5(5) 6_575 . ?
O2 P1 O1 109.5(5) 2_655 . ?
O2 P1 O1 71.0(4) 5_675 . ?
O2 P1 O1 70.5(5) . 6_575 ?
O2 P1 O1 109.0(4) 6_575 6_575 ?
O2 P1 O1 71.0(4) 2_655 6_575 ?
O2 P1 O1 109.5(5) 5_675 6_575 ?
O1 P1 O1 74.8(7) . 6_575 ?
O2 P1 O1 109.5(5) . 2_655 ?
O2 P1 O1 71.0(4) 6_575 2_655 ?
O2 P1 O1 109.0(4) 2_655 2_655 ?
O2 P1 O1 70.5(5) 5_675 2_655 ?
O1 P1 O1 105.2(7) . 2_655 ?
O1 P1 O1 180.0 6_575 2_655 ?
O2 P1 O1 71.0(4) . 5_675 ?
O2 P1 O1 109.5(5) 6_575 5_675 ?
O2 P1 O1 70.5(5) 2_655 5_675 ?
O2 P1 O1 109.0(4) 5_675 5_675 ?
O1 P1 O1 180.0 . 5_675 ?
O1 P1 O1 105.2(7) 6_575 5_675 ?
O1 P1 O1 74.8(7) 2_655 5_675 ?
N3 Cu1 N1 161.6(3) . . ?
N4 Cu2 N6 157.3(3) . . ?
N4 Cu2 Cl1 104.62(19) . . ?
N6 Cu2 Cl1 98.06(18) . . ?
N5 Cu3 N5 177.2(4) 6_565 . ?
N7 Cu4 N2 175.9(4) 1_554 . ?
N1 C1 N2 112.0(8) . . ?
N1 C1 H1 124.0 . . ?
N2 C1 H1 124.0 . . ?
N3 C2 N5 112.2(6) . . ?
N3 C2 H2 123.9 . . ?
N5 C2 H2 123.9 . . ?
N4 C3 N5 113.1(6) . . ?
N4 C3 H3 123.4 . . ?
N5 C3 H3 123.4 . . ?
N6 C4 N7 112.6(6) . . ?
N6 C4 H4 123.7 . . ?
N7 C4 H4 123.7 . . ?
Cu2 Cl1 Cu2 180.00(5) . 5_556 ?
Cu2 Cl1 Cu2 80.73(4) . 6 ?
Cu2 Cl1 Cu2 99.27(4) 5_556 6 ?
Cu2 Cl1 Cu2 99.27(4) . 2_556 ?
Cu2 Cl1 Cu2 80.73(4) 5_556 2_556 ?
Cu2 Cl1 Cu2 180.0 6 2_556 ?
C1 N1 N1 106.3(5) . 6 ?
C1 N1 Cu1 127.7(6) . . ?
N1 N1 Cu1 125.5(2) 6 . ?
C1 N2 C1 103.4(9) . 6 ?
C1 N2 Cu4 128.1(4) . . ?
C1 N2 Cu4 128.1(4) 6 . ?
C2 N3 N4 106.7(6) . . ?
C2 N3 Cu1 127.8(5) . . ?
N4 N3 Cu1 125.3(5) . . ?
C3 N4 N3 105.8(6) . . ?
C3 N4 Cu2 128.0(5) . . ?
N3 N4 Cu2 126.1(5) . . ?
C2 N5 C3 102.1(6) . . ?
C2 N5 Cu3 129.2(5) . . ?
C3 N5 Cu3 128.6(5) . . ?
C4 N6 N6 106.0(4) . 6 ?
C4 N6 Cu2 128.7(5) . . ?
N6 N6 Cu2 125.03(18) 6 . ?
C4 N7 C4 102.8(8) 6 . ?
C4 N7 Cu4 128.5(4) 6 1_556 ?
C4 N7 Cu4 128.5(4) . 1_556 ?
P1 O1 O2 52.4(4) . 6_575 ?
P1 O1 O2 52.2(4) . 5_675 ?
O2 O1 O2 89.5(5) 6_575 5_675 ?
P1 O1 Mo2 124.6(4) . . ?
O2 O1 Mo2 72.2(4) 6_575 . ?
O2 O1 Mo2 134.9(6) 5_675 . ?
P1 O1 Mo3 124.1(4) . 2_655 ?
O2 O1 Mo3 137.9(6) 6_575 2_655 ?
O2 O1 Mo3 71.9(4) 5_675 2_655 ?
Mo2 O1 Mo3 94.4(3) . 2_655 ?
P1 O1 Mo4 120.1(5) . 5_675 ?
O2 O1 Mo4 127.1(5) 6_575 5_675 ?
O2 O1 Mo4 129.5(5) 5_675 5_675 ?
Mo2 O1 Mo4 92.8(3) . 5_675 ?
Mo3 O1 Mo4 92.3(3) 2_655 5_675 ?
P1 O2 O2 57.1(4) . 6_575 ?
P1 O2 O1 57.1(4) . 6_575 ?
O2 O2 O1 94.8(4) 6_575 6_575 ?
P1 O2 O1 56.8(4) . 5_675 ?
O2 O2 O1 94.8(4) 6_575 5_675 ?
O1 O2 O1 89.7(5) 6_575 5_675 ?
P1 O2 Mo1 127.8(5) . . ?
O2 O2 Mo1 70.7(2) 6_575 . ?
O1 O2 Mo1 132.4(5) 6_575 . ?
O1 O2 Mo1 135.1(5) 5_675 . ?
P1 O2 Mo2 122.6(5) . 6_575 ?
O2 O2 Mo2 134.0(2) 6_575 6_575 ?
O1 O2 Mo2 65.6(4) 6_575 6_575 ?
O1 O2 Mo2 124.5(6) 5_675 6_575 ?
Mo1 O2 Mo2 91.9(3) . 6_575 ?
Mo3 O3 Mo1 140.7(4) 6_575 . ?
Mo1 O5 Mo2 140.1(4) . . ?
Mo4 O6 Mo2 138.5(4) 5_675 . ?
Mo2 O8 Mo3 138.2(5) . 2_655 ?
Mo2 O9 Mo3 139.1(4) . . ?
Mo3 O11 Mo4 139.7(4) . . ?

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
N2 C1 N1 N1 0.4(8) . . . 6 ?
N2 C1 N1 Cu1 -171.9(6) . . . . ?
N3 Cu1 N1 C1 -18.1(14) . . . . ?
N3 Cu1 N1 N1 171.0(8) . . . 6 ?
N1 C1 N2 C1 -0.6(12) . . . 6 ?
N1 C1 N2 Cu4 173.4(6) . . . . ?
N5 C2 N3 N4 -0.3(9) . . . . ?
N5 C2 N3 Cu1 174.9(5) . . . . ?
N1 Cu1 N3 C2 2.0(14) . . . . ?
N1 Cu1 N3 N4 176.4(7) . . . . ?
N5 C3 N4 N3 0.5(9) . . . . ?
N5 C3 N4 Cu2 177.2(5) . . . . ?
C2 N3 N4 C3 -0.1(9) . . . . ?
Cu1 N3 N4 C3 -175.4(6) . . . . ?
C2 N3 N4 Cu2 -176.8(6) . . . . ?
Cu1 N3 N4 Cu2 7.8(9) . . . . ?
N6 Cu2 N4 C3 -34.7(12) . . . . ?
Cl1 Cu2 N4 C3 147.7(7) . . . . ?
N6 Cu2 N4 N3 141.3(7) . . . . ?
Cl1 Cu2 N4 N3 -36.3(6) . . . . ?
N3 C2 N5 C3 0.6(9) . . . . ?
N3 C2 N5 Cu3 -175.8(6) . . . . ?
N4 C3 N5 C2 -0.6(9) . . . . ?
N4 C3 N5 Cu3 175.7(6) . . . . ?
N7 C4 N6 N6 0.1(7) . . . 6 ?
N7 C4 N6 Cu2 -174.2(6) . . . . ?
N4 Cu2 N6 C4 21.8(11) . . . . ?
Cl1 Cu2 N6 C4 -160.6(6) . . . . ?
N4 Cu2 N6 N6 -151.5(6) . . . 6 ?
Cl1 Cu2 N6 N6 26.08(16) . . . 6 ?
N6 C4 N7 C4 -0.2(11) . . . 6 ?
N6 C4 N7 Cu4 175.2(6) . . . 1_556 ?
O2 P1 O1 O2 54.4(7) . . . 6_575 ?
O2 P1 O1 O2 180.000(0) 2_655 . . 6_575 ?
O2 P1 O1 O2 -125.6(7) 5_675 . . 6_575 ?
O1 P1 O1 O2 117.1(4) 6_575 . . 6_575 ?
O1 P1 O1 O2 -62.9(4) 2_655 . . 6_575 ?
O2 P1 O1 O2 180.000(2) . . . 5_675 ?
O2 P1 O1 O2 125.6(7) 6_575 . . 5_675 ?
O2 P1 O1 O2 -54.4(7) 2_655 . . 5_675 ?
O1 P1 O1 O2 -117.4(4) 6_575 . . 5_675 ?
O1 P1 O1 O2 62.6(4) 2_655 . . 5_675 ?
O2 P1 O1 Mo2 56.6(7) . . . . ?
O2 P1 O1 Mo2 2.2(5) 6_575 . . . ?
O2 P1 O1 Mo2 -177.8(5) 2_655 . . . ?
O2 P1 O1 Mo2 -123.4(7) 5_675 . . . ?
O1 P1 O1 Mo2 119.2(4) 6_575 . . . ?
O1 P1 O1 Mo2 -60.8(4) 2_655 . . . ?
O2 P1 O1 Mo3 -178.0(5) . . . 2_655 ?
O2 P1 O1 Mo3 127.6(7) 6_575 . . 2_655 ?
O2 P1 O1 Mo3 -52.4(7) 2_655 . . 2_655 ?
O2 P1 O1 Mo3 2.0(5) 5_675 . . 2_655 ?
O1 P1 O1 Mo3 -115.3(4) 6_575 . . 2_655 ?
O1 P1 O1 Mo3 64.7(4) 2_655 . . 2_655 ?
O2 P1 O1 Mo4 -61.3(6) . . . 5_675 ?
O2 P1 O1 Mo4 -115.7(6) 6_575 . . 5_675 ?
O2 P1 O1 Mo4 64.3(6) 2_655 . . 5_675 ?
O2 P1 O1 Mo4 118.7(6) 5_675 . . 5_675 ?
O1 P1 O1 Mo4 1.3(6) 6_575 . . 5_675 ?
O1 P1 O1 Mo4 -178.7(6) 2_655 . . 5_675 ?
O2 P1 O2 O2 180.000(2) 2_655 . . 6_575 ?
O1 P1 O2 O2 -57.2(4) . . . 6_575 ?
O1 P1 O2 O2 -122.6(4) 6_575 . . 6_575 ?
O1 P1 O2 O2 57.4(4) 2_655 . . 6_575 ?
O1 P1 O2 O2 122.8(4) 5_675 . . 6_575 ?
O2 P1 O2 O1 122.6(4) 6_575 . . 6_575 ?
O2 P1 O2 O1 -57.4(4) 2_655 . . 6_575 ?
O1 P1 O2 O1 65.4(7) . . . 6_575 ?
O1 P1 O2 O1 180.000(1) 2_655 . . 6_575 ?
O1 P1 O2 O1 -114.6(7) 5_675 . . 6_575 ?
O2 P1 O2 O1 -122.8(4) 6_575 . . 5_675 ?
O2 P1 O2 O1 57.2(4) 2_655 . . 5_675 ?
O1 P1 O2 O1 180.001(2) . . . 5_675 ?
O1 P1 O2 O1 114.6(7) 6_575 . . 5_675 ?
O1 P1 O2 O1 -65.4(7) 2_655 . . 5_675 ?
O2 P1 O2 Mo1 1.6(7) 6_575 . . . ?
O2 P1 O2 Mo1 -178.4(7) 2_655 . . . ?
O1 P1 O2 Mo1 -55.6(7) . . . . ?
O1 P1 O2 Mo1 -121.0(6) 6_575 . . . ?
O1 P1 O2 Mo1 59.0(6) 2_655 . . . ?
O1 P1 O2 Mo1 124.4(7) 5_675 . . . ?
O2 P1 O2 Mo2 124.6(4) 6_575 . . 6_575 ?
O2 P1 O2 Mo2 -55.4(4) 2_655 . . 6_575 ?
O1 P1 O2 Mo2 67.4(6) . . . 6_575 ?
O1 P1 O2 Mo2 2.0(5) 6_575 . . 6_575 ?
O1 P1 O2 Mo2 -178.0(5) 2_655 . . 6_575 ?
O1 P1 O2 Mo2 -112.6(6) 5_675 . . 6_575 ?
O4 Mo1 O5 Mo2 155.3(6) . . . . ?
O5 Mo1 O5 Mo2 -102.7(5) 6_575 . . . ?
O3 Mo1 O5 Mo2 52.6(6) 6_575 . . . ?
O3 Mo1 O5 Mo2 -19.7(11) . . . . ?
O2 Mo1 O5 Mo2 -38.2(6) . . . . ?
O2 Mo1 O5 Mo2 -10.3(5) 6_575 . . . ?
O7 Mo2 O8 Mo3 -155.2(6) . . . 2_655 ?
O9 Mo2 O8 Mo3 102.8(6) . . . 2_655 ?
O5 Mo2 O8 Mo3 17.1(12) . . . 2_655 ?
O6 Mo2 O8 Mo3 -54.7(6) . . . 2_655 ?
O1 Mo2 O8 Mo3 8.2(5) . . . 2_655 ?
O2 Mo2 O8 Mo3 36.8(6) 6_575 . . 2_655 ?
O7 Mo2 O9 Mo3 152.1(6) . . . . ?
O8 Mo2 O9 Mo3 -105.3(7) . . . . ?
O5 Mo2 O9 Mo3 52.3(6) . . . . ?
O6 Mo2 O9 Mo3 -17.9(12) . . . . ?
O1 Mo2 O9 Mo3 -40.8(6) . . . . ?
O2 Mo2 O9 Mo3 -8.7(6) 6_575 . . . ?
O10 Mo3 O11 Mo4 -156.3(7) . . . . ?
O3 Mo3 O11 Mo4 100.8(8) 6_575 . . . ?
O9 Mo3 O11 Mo4 14.8(13) . . . . ?
O8 Mo3 O11 Mo4 -54.6(8) 2_655 . . . ?
O1 Mo3 O11 Mo4 6.2(6) 2_655 . . . ?

_refine_diff_density_max         1.650
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.224

