#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:56:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179162 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/23/4312335.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4312335
loop_
_publ_author_name
'Vaddypally Shivaiah'
'M. Nagaraju'
'Samar K. Das'
_publ_section_title
;
 Formation of a Spiral-Shaped Inorganic-Organic Hybrid Chain,
 [CuII(2,2'-bipy)(H2O)2Al(OH)6Mo6O18]nn-: Influence of Intra- and
 Interchain Supramolecular Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6604
_journal_page_last               6606
_journal_paper_doi               10.1021/ic034581f
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C20 H38 Al Cl Cu2 Mo6 N4 O32'
_chemical_formula_weight         1611.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.191(8)
_cell_angle_beta                 106.693(9)
_cell_angle_gamma                93.916(13)
_cell_formula_units_Z            2
_cell_length_a                   11.2253(18)
_cell_length_b                   14.5194(17)
_cell_length_c                   15.2672(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.64
_cell_measurement_theta_min      9.39
_cell_volume                     2162.6(5)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        wingx
_computing_molecular_graphics    'Diamond 2'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius Mach3 four-circle'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7597
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.834
_exptl_absorpt_correction_T_max  0.4642
_exptl_absorpt_correction_T_min  0.2998
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         7597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.154
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0263P)²+4.0607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                6757
_reflns_number_total             7597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034581fsi20030806_023946.cif
_cod_data_source_block           compd1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+4.0607P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+4.0607P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4312335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.30432(3) 0.57638(2) 0.13472(2) 0.02005(8) Uani 1 d . . .
Mo3 Mo 0.15188(3) 0.35948(2) 0.10353(2) 0.01964(8) Uani 1 d . . .
Mo2 Mo -0.15684(3) 0.28425(2) -0.02687(2) 0.01840(8) Uani 1 d . . .
O4 O 0.3675(3) 0.6020(2) 0.2595(2) 0.0341(7) Uani 1 d . . .
O2 O 0.1525(2) 0.54698(19) -0.01412(19) 0.0169(5) Uani 1 d . . .
O1 O -0.0175(2) 0.63829(19) 0.04100(19) 0.0169(5) Uani 1 d . . .
O3 O 0.1070(2) 0.51690(19) 0.12710(19) 0.0172(5) Uani 1 d . . .
O6 O -0.2789(3) 0.2703(2) 0.0148(2) 0.0301(6) Uani 1 d . . .
O7 O -0.1329(3) 0.1644(2) -0.0833(2) 0.0289(6) Uani 1 d . . .
O5 O 0.4307(3) 0.5983(2) 0.0998(2) 0.0368(7) Uani 1 d . . .
Mo4 Mo 0.33053(3) 0.67614(2) 0.55475(2) 0.01876(8) Uani 1 d . . .
Mo5 Mo 0.62352(3) 0.73948(2) 0.56380(2) 0.02205(8) Uani 1 d . . .
Mo6 Mo 0.20218(3) 0.43557(2) 0.48831(2) 0.02115(8) Uani 1 d . . .
O8 O 0.2260(3) 0.3928(2) 0.2283(2) 0.0377(7) Uani 1 d . . .
Al2 Al 0.5000 0.5000 0.5000 0.0156(3) Uani 1 d S . .
Al1 Al 0.0000 0.5000 0.0000 0.0143(3) Uani 1 d S . .
Cu1 Cu -0.28697(5) 0.26323(4) 0.18972(4) 0.02687(11) Uani 1 d . . .
O9 O 0.5015(2) 0.74361(19) 0.63135(18) 0.0237(6) Uani 1 d . . .
O10 O 0.4534(2) 0.60445(19) 0.4598(2) 0.0173(5) Uani 1 d . . .
O11 O 0.5961(2) 0.45446(18) 0.41302(19) 0.0185(5) Uani 1 d . . .
O12 O 0.2096(2) 0.55305(19) 0.45917(19) 0.0228(5) Uani 1 d . . .
Cu2 Cu -0.14959(5) 0.08720(4) -0.37289(4) 0.03297(12) Uani 1 d . . .
O13 O 0.3506(2) 0.40437(19) 0.4106(2) 0.0181(5) Uani 1 d . . .
O14 O -0.0226(2) 0.33350(19) 0.10050(18) 0.0226(5) Uani 1 d . . .
O15 O 0.2419(2) 0.70039(19) 0.14896(18) 0.0229(5) Uani 1 d . . .
O16 O 0.2771(2) 0.43034(19) 0.07567(19) 0.0224(5) Uani 1 d . . .
O17 O 0.2677(3) 0.7112(2) 0.6494(2) 0.0269(6) Uani 1 d . . .
O18 O 0.7063(3) 0.66002(19) 0.4746(2) 0.0257(6) Uani 1 d . . .
O19 O 0.0779(3) 0.3575(2) 0.3858(2) 0.0368(7) Uani 1 d . . .
O20 O 0.2814(3) 0.7472(2) 0.4893(2) 0.0295(6) Uani 1 d . . .
O21 O 0.1732(3) 0.2408(2) 0.0444(2) 0.0390(7) Uani 1 d . . .
O22 O 0.5687(3) 0.8110(2) 0.5014(2) 0.0376(7) Uani 1 d . . .
O23 O 0.1468(3) 0.4747(2) 0.5868(2) 0.0353(7) Uani 1 d . . .
O24 O -0.1432(4) 0.3733(3) 0.2373(3) 0.0411(9) Uani 1 d . . .
O25 O 0.7503(3) 0.8168(2) 0.6663(2) 0.0374(7) Uani 1 d . . .
O26 O -0.4037(4) 0.3593(3) 0.1848(4) 0.0449(9) Uani 1 d . . .
N1 N -0.1918(3) 0.1510(3) 0.1641(2) 0.0277(7) Uani 1 d . . .
N2 N -0.4279(3) 0.1492(3) 0.1481(2) 0.0279(7) Uani 1 d . . .
C1 C -0.5451(4) 0.1585(4) 0.1496(3) 0.0378(10) Uani 1 d . . .
H1 H -0.5686 0.2227 0.1627 0.045 Uiso 1 calc R . .
C2 C -0.0699(4) 0.1592(4) 0.1702(3) 0.0379(10) Uani 1 d . . .
H2 H -0.0196 0.2245 0.1936 0.046 Uiso 1 calc R . .
C3 C -0.2622(4) 0.0587(3) 0.1334(3) 0.0324(9) Uani 1 d . . .
C4 C -0.3944(4) 0.0583(3) 0.1299(3) 0.0307(9) Uani 1 d . . .
C5 C -0.6327(5) 0.0766(4) 0.1325(4) 0.0499(14) Uani 1 d . . .
H5 H -0.7153 0.0846 0.1345 0.060 Uiso 1 calc R . .
C6 C -0.5989(6) -0.0165(4) 0.1125(4) 0.0560(15) Uani 1 d . . .
H6 H -0.6583 -0.0738 0.0997 0.067 Uiso 1 calc R . .
C7 C -0.4789(5) -0.0260(4) 0.1112(3) 0.0454(12) Uani 1 d . . .
H7 H -0.4541 -0.0898 0.0975 0.054 Uiso 1 calc R . .
C8 C -0.0160(5) 0.0753(5) 0.1435(4) 0.0518(13) Uani 1 d . . .
H8 H 0.0704 0.0829 0.1476 0.062 Uiso 1 calc R . .
C9 C -0.2104(5) -0.0276(4) 0.1069(4) 0.0483(13) Uani 1 d . . .
H9 H -0.2605 -0.0925 0.0859 0.058 Uiso 1 calc R . .
N3 N -0.0602(3) -0.0256(3) -0.4199(3) 0.0298(8) Uani 1 d . . .
O27 O -0.2570(4) 0.1873(3) -0.3418(3) 0.0508(10) Uani 1 d . . .
N4 N -0.2801(3) 0.0024(3) -0.5088(3) 0.0316(8) Uani 1 d . . .
C10 C -0.2501(4) -0.0848(3) -0.5609(3) 0.0283(9) Uani 1 d . . .
C11 C -0.1300(4) -0.1040(3) -0.5067(3) 0.0260(8) Uani 1 d . . .
C12 C -0.0911(4) -0.1958(3) -0.5386(3) 0.0331(9) Uani 1 d . . .
H12 H -0.1419 -0.2507 -0.5997 0.040 Uiso 1 calc R . .
C13 C 0.0212(5) -0.2068(4) -0.4813(4) 0.0412(11) Uani 1 d . . .
H13 H 0.0478 -0.2700 -0.5009 0.049 Uiso 1 calc R . .
C14 C 0.0944(5) -0.1252(4) -0.3953(4) 0.0429(11) Uani 1 d . . .
H14 H 0.1743 -0.1304 -0.3562 0.051 Uiso 1 calc R . .
C15 C 0.0515(4) -0.0356(4) -0.3660(3) 0.0393(11) Uani 1 d . . .
H15 H 0.1025 0.0205 -0.3060 0.047 Uiso 1 calc R . .
C16 C -0.3913(5) 0.0234(4) -0.5510(4) 0.0426(11) Uani 1 d . . .
H16 H -0.4145 0.0840 -0.5139 0.051 Uiso 1 calc R . .
C17 C -0.4729(5) -0.0394(4) -0.6455(4) 0.0510(13) Uani 1 d . . .
H17 H -0.5508 -0.0223 -0.6735 0.061 Uiso 1 calc R . .
C18 C -0.3272(5) -0.1502(4) -0.6567(3) 0.0422(11) Uani 1 d . . .
H18 H -0.3025 -0.2103 -0.6931 0.051 Uiso 1 calc R . .
C19 C -0.4398(5) -0.1272(4) -0.6987(4) 0.0502(13) Uani 1 d . . .
H19 H -0.4946 -0.1719 -0.7643 0.060 Uiso 1 calc R . .
C20 C -0.0861(5) -0.0183(4) 0.1114(4) 0.0584(16) Uani 1 d . . .
H20 H -0.0496 -0.0768 0.0921 0.070 Uiso 1 calc R . .
O28 O -0.2163(3) 0.0232(3) -0.2813(3) 0.0340(7) Uani 1 d . . .
O29 O 0.0601(5) 0.5877(4) 0.2983(3) 0.0508(10) Uani 1 d . . .
O30 O -0.5563(4) 0.3126(4) 0.0006(4) 0.0579(11) Uani 1 d . . .
O31 O 0.6351(4) 0.5750(4) 0.2706(3) 0.0540(10) Uani 1 d . . .
O32 O 0.1909(6) 0.4225(5) -0.1798(4) 0.109(2) Uani 1 d . . .
Cl1 Cl 0.02752(14) 0.19934(10) -0.24940(11) 0.0618(4) Uani 1 d . . .
H29A H 0.015(10) 0.605(8) 0.297(8) 0.14(5) Uiso 1 d . . .
H29B H 0.099(6) 0.576(4) 0.342(5) 0.054(18) Uiso 1 d . . .
H30A H -0.606(6) 0.339(4) 0.009(4) 0.048(18) Uiso 1 d . . .
H30B H -0.518(9) 0.349(7) -0.018(7) 0.13(4) Uiso 1 d . . .
H1 H -0.025(4) 0.670(3) 0.093(4) 0.030(13) Uiso 1 d . . .
H11 H 0.567(4) 0.447(3) 0.349(4) 0.038(13) Uiso 1 d . . .
H10 H 0.423(4) 0.597(3) 0.411(3) 0.023(13) Uiso 1 d . . .
H3 H 0.091(4) 0.538(4) 0.174(4) 0.032(14) Uiso 1 d . . .
H24A H -0.121(9) 0.392(7) 0.282(7) 0.11(4) Uiso 1 d . . .
H24B H -0.098(6) 0.373(5) 0.210(5) 0.06(2) Uiso 1 d . . .
H26A H -0.447(6) 0.349(5) 0.126(5) 0.06(2) Uiso 1 d . . .
H26B H -0.366(5) 0.405(4) 0.210(4) 0.029(17) Uiso 1 d . . .
H28A H -0.217(5) -0.033(4) -0.288(4) 0.044(16) Uiso 1 d . . .
H28B H -0.190(4) 0.055(4) -0.220(4) 0.030(13) Uiso 1 d . . .
H27A H -0.270(8) 0.221(7) -0.371(7) 0.13(3) Uiso 1 d . . .
H27B H -0.233(7) 0.223(6) -0.283(6) 0.10(3) Uiso 1 d . . .
H2 H 0.164(5) 0.514(4) -0.060(4) 0.040(15) Uiso 1 d . . .
H13 H 0.324(4) 0.395(3) 0.359(3) 0.006(10) Uiso 1 d . . .
H31A H 0.639(10) 0.634(8) 0.280(8) 0.16(5) Uiso 1 d . . .
H32A H 0.728(6) 0.585(5) 0.165(5) 0.07(2) Uiso 1 d . . .
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'
Al Al 0.0645 0.0514 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 Mo1 O4 105.23(15) . . ?
O5 Mo1 O16 97.25(13) . . ?
O4 Mo1 O16 100.66(12) . . ?
O5 Mo1 O15 99.70(13) . . ?
O4 Mo1 O15 98.15(12) . . ?
O16 Mo1 O15 150.32(10) . . ?
O5 Mo1 O3 161.49(13) . . ?
O4 Mo1 O3 92.09(12) . . ?
O16 Mo1 O3 72.71(10) . . ?
O15 Mo1 O3 83.91(10) . . ?
O5 Mo1 O2 96.07(12) . . ?
O4 Mo1 O2 157.93(12) . . ?
O16 Mo1 O2 81.97(10) . . ?
O15 Mo1 O2 72.18(10) . . ?
O3 Mo1 O2 67.56(9) . . ?
O21 Mo3 O8 105.65(15) . . ?
O21 Mo3 O16 97.76(13) . . ?
O8 Mo3 O16 100.19(13) . . ?
O21 Mo3 O14 101.62(13) . . ?
O8 Mo3 O14 97.81(13) . . ?
O16 Mo3 O14 148.83(10) . . ?
O21 Mo3 O3 159.61(13) . . ?
O8 Mo3 O3 93.85(13) . . ?
O16 Mo3 O3 72.46(10) . . ?
O14 Mo3 O3 81.15(10) . . ?
O21 Mo3 O1 93.96(13) . 2_565 ?
O8 Mo3 O1 159.34(13) . 2_565 ?
O16 Mo3 O1 83.18(10) . 2_565 ?
O14 Mo3 O1 71.39(9) . 2_565 ?
O3 Mo3 O1 67.54(9) . 2_565 ?
O6 Mo2 O7 105.19(14) . . ?
O6 Mo2 O14 97.37(12) . . ?
O7 Mo2 O14 100.82(12) . . ?
O6 Mo2 O15 101.74(12) . 2_565 ?
O7 Mo2 O15 97.00(12) . 2_565 ?
O14 Mo2 O15 149.39(11) . 2_565 ?
O6 Mo2 O2 93.52(12) . 2_565 ?
O7 Mo2 O2 160.08(11) . 2_565 ?
O14 Mo2 O2 83.17(10) . 2_565 ?
O15 Mo2 O2 72.05(10) 2_565 2_565 ?
O6 Mo2 O1 159.23(12) . 2_565 ?
O7 Mo2 O1 94.53(11) . 2_565 ?
O14 Mo2 O1 72.08(10) . 2_565 ?
O15 Mo2 O1 81.91(10) 2_565 2_565 ?
O2 Mo2 O1 67.91(9) 2_565 2_565 ?
Al1 O2 Mo1 103.73(11) . . ?
Al1 O2 Mo2 104.21(11) . 2_565 ?
Mo1 O2 Mo2 93.06(9) . 2_565 ?
Al1 O1 Mo2 103.45(11) . 2_565 ?
Al1 O1 Mo3 103.17(11) . 2_565 ?
Mo2 O1 Mo3 92.61(9) 2_565 2_565 ?
Al1 O3 Mo1 104.51(11) . . ?
Al1 O3 Mo3 104.49(11) . . ?
Mo1 O3 Mo3 91.68(9) . . ?
O20 Mo4 O17 106.05(13) . . ?
O20 Mo4 O9 101.88(13) . . ?
O17 Mo4 O9 98.93(12) . . ?
O20 Mo4 O12 95.82(12) . . ?
O17 Mo4 O12 100.04(12) . . ?
O9 Mo4 O12 149.27(11) . . ?
O20 Mo4 O11 158.76(11) . 2_666 ?
O17 Mo4 O11 93.78(11) . 2_666 ?
O9 Mo4 O11 82.03(10) . 2_666 ?
O12 Mo4 O11 72.81(10) . 2_666 ?
O20 Mo4 O10 92.68(11) . . ?
O17 Mo4 O10 160.80(11) . . ?
O9 Mo4 O10 72.56(10) . . ?
O12 Mo4 O10 81.77(10) . . ?
O11 Mo4 O10 68.33(9) 2_666 . ?
O22 Mo5 O25 106.07(15) . . ?
O22 Mo5 O9 99.76(13) . . ?
O25 Mo5 O9 97.83(13) . . ?
O22 Mo5 O18 97.98(13) . . ?
O25 Mo5 O18 101.62(13) . . ?
O9 Mo5 O18 148.82(11) . . ?
O22 Mo5 O13 157.84(13) . 2_666 ?
O25 Mo5 O13 95.28(12) . 2_666 ?
O9 Mo5 O13 82.78(10) . 2_666 ?
O18 Mo5 O13 71.42(10) . 2_666 ?
O22 Mo5 O10 92.64(13) . . ?
O25 Mo5 O10 159.98(13) . . ?
O9 Mo5 O10 71.47(10) . . ?
O18 Mo5 O10 82.32(10) . . ?
O13 Mo5 O10 67.11(9) 2_666 . ?
O19 Mo6 O23 106.49(15) . . ?
O19 Mo6 O12 98.98(13) . . ?
O23 Mo6 O12 101.83(13) . . ?
O19 Mo6 O18 102.09(13) . 2_666 ?
O23 Mo6 O18 96.08(13) . 2_666 ?
O12 Mo6 O18 147.11(11) . 2_666 ?
O19 Mo6 O13 95.49(13) . . ?
O23 Mo6 O13 156.73(13) . . ?
O12 Mo6 O13 81.73(10) . . ?
O18 Mo6 O13 71.41(10) 2_666 . ?
O19 Mo6 O11 159.83(12) . 2_666 ?
O23 Mo6 O11 92.77(12) . 2_666 ?
O12 Mo6 O11 70.60(9) . 2_666 ?
O18 Mo6 O11 81.27(10) 2_666 2_666 ?
O13 Mo6 O11 66.45(9) . 2_666 ?
O13 Al2 O13 180.0 . 2_666 ?
O13 Al2 O10 85.03(11) . 2_666 ?
O13 Al2 O10 94.97(11) 2_666 2_666 ?
O13 Al2 O10 94.97(11) . . ?
O13 Al2 O10 85.03(11) 2_666 . ?
O10 Al2 O10 180.0 2_666 . ?
O13 Al2 O11 94.92(11) . . ?
O13 Al2 O11 85.08(11) 2_666 . ?
O10 Al2 O11 85.40(10) 2_666 . ?
O10 Al2 O11 94.60(11) . . ?
O13 Al2 O11 85.08(11) . 2_666 ?
O13 Al2 O11 94.92(11) 2_666 2_666 ?
O10 Al2 O11 94.60(10) 2_666 2_666 ?
O10 Al2 O11 85.40(10) . 2_666 ?
O11 Al2 O11 180.0 . 2_666 ?
O3 Al1 O3 180.0 . 2_565 ?
O3 Al1 O2 84.20(11) . . ?
O3 Al1 O2 95.80(11) 2_565 . ?
O3 Al1 O2 95.80(11) . 2_565 ?
O3 Al1 O2 84.20(11) 2_565 2_565 ?
O2 Al1 O2 180.0 . 2_565 ?
O3 Al1 O1 84.78(11) . 2_565 ?
O3 Al1 O1 95.22(11) 2_565 2_565 ?
O2 Al1 O1 95.61(11) . 2_565 ?
O2 Al1 O1 84.39(11) 2_565 2_565 ?
O3 Al1 O1 95.22(11) . . ?
O3 Al1 O1 84.78(11) 2_565 . ?
O2 Al1 O1 84.39(11) . . ?
O2 Al1 O1 95.61(11) 2_565 . ?
O1 Al1 O1 180.0 2_565 . ?
O24 Cu1 N2 176.52(16) . . ?
O24 Cu1 O26 89.71(19) . . ?
N2 Cu1 O26 92.49(17) . . ?
O24 Cu1 N1 96.85(16) . . ?
N2 Cu1 N1 81.47(14) . . ?
O26 Cu1 N1 167.87(17) . . ?
O24 Cu1 O17 91.34(14) . 2_566 ?
N2 Cu1 O17 85.83(12) . 2_566 ?
O26 Cu1 O17 93.69(14) . 2_566 ?
N1 Cu1 O17 96.33(11) . 2_566 ?
Mo4 O9 Mo5 119.41(13) . . ?
Al2 O10 Mo4 102.94(11) . . ?
Al2 O10 Mo5 103.04(12) . . ?
Mo4 O10 Mo5 91.13(9) . . ?
Al2 O11 Mo4 103.32(11) . 2_666 ?
Al2 O11 Mo6 102.03(10) . 2_666 ?
Mo4 O11 Mo6 91.17(9) 2_666 2_666 ?
Mo6 O12 Mo4 119.79(13) . . ?
O27 Cu2 N3 172.56(17) . . ?
O27 Cu2 N4 91.78(16) . . ?
N3 Cu2 N4 80.90(14) . . ?
O27 Cu2 O28 87.32(15) . . ?
N3 Cu2 O28 92.58(13) . . ?
N4 Cu2 O28 99.76(13) . . ?
O27 Cu2 Cl1 91.84(14) . . ?
N3 Cu2 Cl1 95.53(11) . . ?
N4 Cu2 Cl1 161.52(11) . . ?
O28 Cu2 Cl1 98.50(10) . . ?
Al2 O13 Mo6 106.42(12) . . ?
Al2 O13 Mo5 104.78(12) . 2_666 ?
Mo6 O13 Mo5 92.83(10) . 2_666 ?
Mo2 O14 Mo3 118.23(12) . . ?
Mo1 O15 Mo2 117.42(12) . 2_565 ?
Mo3 O16 Mo1 116.76(12) . . ?
Mo4 O17 Cu1 148.52(15) . 2_566 ?
Mo5 O18 Mo6 117.62(13) . 2_666 ?
C2 N1 C3 119.2(4) . . ?
C2 N1 Cu1 126.3(3) . . ?
C3 N1 Cu1 114.4(3) . . ?
C1 N2 C4 119.4(4) . . ?
C1 N2 Cu1 125.2(3) . . ?
C4 N2 Cu1 114.8(3) . . ?
N2 C1 C5 121.4(5) . . ?
N1 C2 C8 121.5(5) . . ?
N1 C3 C9 120.8(4) . . ?
N1 C3 C4 114.8(4) . . ?
C9 C3 C4 124.4(4) . . ?
N2 C4 C7 121.5(4) . . ?
N2 C4 C3 114.2(4) . . ?
C7 C4 C3 124.4(4) . . ?
C6 C5 C1 119.2(5) . . ?
C7 C6 C5 119.5(5) . . ?
C6 C7 C4 119.1(5) . . ?
C20 C8 C2 120.0(5) . . ?
C20 C9 C3 119.3(5) . . ?
C15 N3 C11 119.1(4) . . ?
C15 N3 Cu2 125.5(3) . . ?
C11 N3 Cu2 114.5(3) . . ?
C10 N4 C16 118.1(4) . . ?
C10 N4 Cu2 114.5(3) . . ?
C16 N4 Cu2 127.4(3) . . ?
N4 C10 C18 122.0(4) . . ?
N4 C10 C11 114.3(4) . . ?
C18 C10 C11 123.7(4) . . ?
N3 C11 C12 121.1(4) . . ?
N3 C11 C10 114.8(4) . . ?
C12 C11 C10 124.0(4) . . ?
C13 C12 C11 119.5(4) . . ?
C14 C13 C12 118.9(4) . . ?
C13 C14 C15 119.6(5) . . ?
N3 C15 C14 121.7(4) . . ?
N4 C16 C17 122.6(5) . . ?
C19 C17 C16 118.6(5) . . ?
C19 C18 C10 119.1(5) . . ?
C18 C19 C17 119.6(5) . . ?
C8 C20 C9 119.1(5) . . ?
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 O5 1.702(3) . ?
Mo1 O4 1.710(3) . ?
Mo1 O16 1.927(3) . ?
Mo1 O15 1.935(3) . ?
Mo1 O3 2.276(3) . ?
Mo1 O2 2.279(3) . ?
Mo3 O21 1.688(3) . ?
Mo3 O8 1.701(3) . ?
Mo3 O16 1.921(3) . ?
Mo3 O14 1.953(3) . ?
Mo3 O3 2.291(2) . ?
Mo3 O1 2.301(2) 2_565 ?
Mo2 O6 1.698(3) . ?
Mo2 O7 1.705(3) . ?
Mo2 O14 1.919(3) . ?
Mo2 O15 1.938(3) 2_565 ?
Mo2 O2 2.282(3) 2_565 ?
Mo2 O1 2.295(2) 2_565 ?
O2 Al1 1.899(2) . ?
O2 Mo2 2.282(3) 2_565 ?
O1 Al1 1.907(2) . ?
O1 Mo2 2.295(2) 2_565 ?
O1 Mo3 2.301(2) 2_565 ?
O3 Al1 1.878(2) . ?
Mo4 O20 1.705(3) . ?
Mo4 O17 1.710(3) . ?
Mo4 O9 1.897(3) . ?
Mo4 O12 1.931(3) . ?
Mo4 O11 2.281(2) 2_666 ?
Mo4 O10 2.301(3) . ?
Mo5 O22 1.691(3) . ?
Mo5 O25 1.706(3) . ?
Mo5 O9 1.929(3) . ?
Mo5 O18 1.933(3) . ?
Mo5 O13 2.288(3) 2_666 ?
Mo5 O10 2.325(3) . ?
Mo6 O19 1.694(3) . ?
Mo6 O23 1.706(3) . ?
Mo6 O12 1.921(3) . ?
Mo6 O18 1.938(3) 2_666 ?
Mo6 O13 2.284(3) . ?
Mo6 O11 2.383(3) 2_666 ?
Al2 O13 1.881(3) . ?
Al2 O13 1.881(3) 2_666 ?
Al2 O10 1.891(3) 2_666 ?
Al2 O10 1.891(3) . ?
Al2 O11 1.903(2) . ?
Al2 O11 1.903(2) 2_666 ?
Al1 O3 1.878(2) 2_565 ?
Al1 O2 1.899(2) 2_565 ?
Al1 O1 1.907(2) 2_565 ?
Cu1 O24 1.945(3) . ?
Cu1 N2 1.980(3) . ?
Cu1 O26 1.986(4) . ?
Cu1 N1 1.986(3) . ?
Cu1 O17 2.283(3) 2_566 ?
O11 Mo4 2.281(2) 2_666 ?
O11 Mo6 2.383(3) 2_666 ?
Cu2 O27 1.960(4) . ?
Cu2 N3 1.989(3) . ?
Cu2 N4 2.011(4) . ?
Cu2 O28 2.206(3) . ?
Cu2 Cl1 2.2899(16) . ?
O13 Mo5 2.288(3) 2_666 ?
O15 Mo2 1.938(3) 2_565 ?
O17 Cu1 2.283(3) 2_566 ?
O18 Mo6 1.938(3) 2_666 ?
N1 C2 1.338(5) . ?
N1 C3 1.344(5) . ?
N2 C1 1.337(6) . ?
N2 C4 1.346(5) . ?
C1 C5 1.380(7) . ?
C2 C8 1.372(7) . ?
C3 C9 1.387(6) . ?
C3 C4 1.470(6) . ?
C4 C7 1.379(6) . ?
C5 C6 1.375(8) . ?
C6 C7 1.368(8) . ?
C8 C20 1.355(8) . ?
C9 C20 1.372(8) . ?
N3 C15 1.338(6) . ?
N3 C11 1.345(5) . ?
N4 C10 1.342(5) . ?
N4 C16 1.343(6) . ?
C10 C18 1.379(6) . ?
C10 C11 1.471(6) . ?
C11 C12 1.384(6) . ?
C12 C13 1.371(6) . ?
C13 C14 1.369(7) . ?
C14 C15 1.375(7) . ?
C16 C17 1.373(7) . ?
C17 C19 1.372(8) . ?
C18 C19 1.368(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O24 H24B O14 0.74(7) 2.00(7) 2.711(5) 161(7) .
O24 H24A O23 0.59(9) 2.31(9) 2.772(5) 137(11) 2_566
O24 H24A O19 0.59(9) 2.55(9) 2.931(5) 126(11) .
O10 H10 O4 0.69(4) 2.25(5) 2.916(4) 165(5) .
O13 H13 O8 0.71(4) 1.97(4) 2.667(4) 167(4) .
