#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:00:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179648 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/01/4510158.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_4510158
loop_
_publ_author_name
'Zhao, Jun-Wei'
'Zhang, Jing-Li'
'Li, Yan-Zhou'
'Cao, Jing'
'Chen, Li-Juan'
_publ_section_title
;
 Novel One-Dimensional Organic--Inorganic Polyoxometalate Hybrids
 Constructed from Heteropolymolybdate Units and Copper--Aminoacid
 Complexes
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1467
_journal_paper_doi               10.1021/cg500019g
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C36 H100 Cu3 Mo6 N24 O44 Te'
_chemical_formula_weight         2467.29
_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                89.3290(10)
_cell_angle_beta                 78.6080(10)
_cell_angle_gamma                82.3830(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9476(9)
_cell_length_b                   11.3888(9)
_cell_length_c                   16.2334(13)
_cell_measurement_reflns_used    6849
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.80
_cell_volume                     1966.4(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9972
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    2.191
_exptl_absorpt_correction_T_max  0.5791
_exptl_absorpt_correction_T_min  0.4526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1227
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.279
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6849
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+8.3056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                5797
_reflns_number_total             6849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500019g_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510158
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Te1 Te 0.0000 1.0000 0.5000 0.01720(11) Uani 1 2 d S
Mo1 Mo -0.08222(4) 0.79481(4) 0.39129(3) 0.02614(12) Uani 1 1 d .
Mo2 Mo 0.16920(4) 0.91851(4) 0.31481(3) 0.02428(12) Uani 1 1 d .
Mo3 Mo 0.25555(4) 1.11847(3) 0.42610(3) 0.02358(12) Uani 1 1 d .
O1W O 0.7989(7) 0.7361(6) -0.0668(4) 0.105(2) Uani 1 1 d .
O2W O 0.7354(6) 0.5550(5) 0.0825(3) 0.0851(18) Uani 1 1 d .
O3W O 0.4883(8) 0.6058(7) 0.0557(5) 0.121(3) Uiso 1 1 d .
O4W O -0.6306(7) 0.8545(7) 1.0892(5) 0.111(2) Uiso 1 1 d .
O1 O -0.2852(7) 0.9721(5) 0.0193(3) 0.095(2) Uani 1 1 d .
H1A H -0.3330 1.0284 0.0071 0.142 Uiso 1 1 calc R
O2 O -0.2827(4) 0.8486(3) 0.1251(2) 0.0487(11) Uani 1 1 d .
O3 O -0.3246(4) 0.6593(3) 0.2435(3) 0.0452(10) Uani 1 1 d .
O4 O -0.3752(7) 0.5067(4) 0.3227(3) 0.093(2) Uani 1 1 d .
H4A H -0.3335 0.4704 0.2810 0.139 Uiso 1 1 calc R
O5 O 0.0820(5) 0.8797(3) -0.0819(2) 0.0532(12) Uani 1 1 d .
O6 O 0.1691(5) 0.6921(4) -0.0968(3) 0.0689(16) Uani 1 1 d .
H6A H 0.1811 0.7110 -0.1463 0.103 Uiso 1 1 calc R
O7 O -0.0936(4) 0.6487(3) 0.4159(3) 0.0437(10) Uani 1 1 d .
O8 O -0.1293(4) 0.8172(4) 0.2971(2) 0.0412(10) Uani 1 1 d .
O9 O -0.0285(3) 0.9804(3) 0.38818(19) 0.0227(7) Uani 1 1 d .
O10 O 0.0978(3) 0.7765(3) 0.3559(2) 0.0275(8) Uani 1 1 d .
O11 O 0.1187(4) 0.9319(4) 0.2213(2) 0.0415(10) Uani 1 1 d .
O12 O 0.3220(3) 0.8513(3) 0.2910(2) 0.0384(9) Uani 1 1 d .
O13 O 0.1747(3) 0.9478(3) 0.4530(2) 0.0218(7) Uani 1 1 d .
O14 O 0.1941(3) 1.0801(3) 0.3260(2) 0.0272(8) Uani 1 1 d .
O15 O 0.4059(3) 1.0477(3) 0.3983(2) 0.0374(9) Uani 1 1 d .
O16 O 0.2612(4) 1.2644(3) 0.4006(2) 0.0372(9) Uani 1 1 d .
O17 O 0.2421(3) 1.1272(3) 0.5446(2) 0.0288(8) Uani 1 1 d .
O18 O 0.0442(3) 1.1582(3) 0.4822(2) 0.0219(7) Uani 1 1 d .
Cu1 Cu -0.35298(7) 0.82955(6) 0.24321(4) 0.04037(19) Uani 1 1 d .
Cu2 Cu 0.0000 1.0000 0.0000 0.0327(2) Uani 1 2 d S
N1 N -0.7582(6) 1.5497(5) 0.3539(4) 0.0602(16) Uani 1 1 d .
H1B H -0.7798 1.4956 0.3891 0.072 Uiso 1 1 calc R
H1C H -0.7831 1.6231 0.3669 0.072 Uiso 1 1 calc R
N2 N -0.6502(6) 1.6013(4) 0.2239(4) 0.0558(15) Uani 1 1 d .
H2C H -0.6603 1.6606 0.2457 0.084 Uiso 1 1 calc R
N3 N -0.6492(5) 1.4064(4) 0.2609(4) 0.0506(14) Uani 1 1 d .
H3C H -0.6803 1.3572 0.2971 0.061 Uiso 1 1 calc R
N4 N -0.4108(8) 0.9984(5) 0.2369(4) 0.079(2) Uani 1 1 d .
H4B H -0.4871 1.0158 0.2702 0.095 Uiso 1 1 calc R
H4C H -0.3574 1.0405 0.2555 0.095 Uiso 1 1 calc R
N5 N -0.4267(4) 0.8183(4) 0.3625(3) 0.0305(10) Uani 1 1 d .
H5A H -0.3756 0.8432 0.3938 0.037 Uiso 1 1 calc R
H5B H -0.5012 0.8651 0.3746 0.037 Uiso 1 1 calc R
N6 N -0.7616(5) 0.8161(4) 0.6086(3) 0.0437(12) Uani 1 1 d .
H6B H -0.7901 0.8819 0.5883 0.052 Uiso 1 1 calc R
N7 N -0.8481(5) 0.9006(4) 0.7377(3) 0.0472(13) Uani 1 1 d .
H7A H -0.8706 0.9654 0.7138 0.057 Uiso 1 1 calc R
H7B H -0.8651 0.8960 0.7916 0.057 Uiso 1 1 calc R
N8 N -0.7476(5) 0.7108(4) 0.7307(3) 0.0457(13) Uani 1 1 d .
H8B H -0.7163 0.6633 0.6990 0.069 Uiso 1 1 calc R
N9 N -0.0001(5) 0.8679(4) 0.0802(3) 0.0383(11) Uani 1 1 d .
H9A H 0.0311 0.8885 0.1245 0.046 Uiso 1 1 calc R
H9B H -0.0795 0.8533 0.0991 0.046 Uiso 1 1 calc R
N10 N -0.0103(5) 0.4787(4) 0.2661(3) 0.0463(13) Uani 1 1 d .
H10C H -0.0543 0.5363 0.2968 0.056 Uiso 1 1 calc R
N11 N -0.0167(5) 0.3730(5) 0.3859(3) 0.0506(14) Uani 1 1 d .
H11C H -0.0552 0.4351 0.4141 0.061 Uiso 1 1 calc R
H11D H -0.0001 0.3081 0.4115 0.061 Uiso 1 1 calc R
N12 N 0.0760(5) 0.2841(4) 0.2569(3) 0.0483(13) Uani 1 1 d .
H12A H 0.1020 0.2383 0.2848 0.073 Uiso 1 1 calc R
C1 C -0.6861(6) 1.5197(5) 0.2792(4) 0.0443(15) Uani 1 1 d .
C2 C -0.5631(7) 1.3551(5) 0.1875(4) 0.0530(17) Uani 1 1 d .
H2A H -0.4844 1.3880 0.1807 0.064 Uiso 1 1 calc R
H2B H -0.5983 1.3731 0.1377 0.064 Uiso 1 1 calc R
C3 C -0.5405(7) 1.2253(5) 0.1979(5) 0.0551(18) Uani 1 1 d .
H3A H -0.6206 1.1953 0.2031 0.066 Uiso 1 1 calc R
H3B H -0.5129 1.2107 0.2507 0.066 Uiso 1 1 calc R
C4 C -0.4480(8) 1.1530(6) 0.1311(4) 0.0605(19) Uani 1 1 d .
H4D H -0.4819 1.1548 0.0801 0.073 Uiso 1 1 calc R
H4E H -0.3711 1.1891 0.1189 0.073 Uiso 1 1 calc R
C5 C -0.4178(9) 1.0299(7) 0.1539(4) 0.073(3) Uani 1 1 d .
H5C H -0.4956 0.9992 0.1489 0.088 Uiso 1 1 calc R
C6 C -0.3216(7) 0.9452(6) 0.0930(4) 0.0554(18) Uani 1 1 d .
C7 C -0.3757(7) 0.6124(5) 0.3117(4) 0.0481(16) Uani 1 1 d .
C8 C -0.4446(9) 0.6965(5) 0.3822(4) 0.072(3) Uani 1 1 d D
H8A H -0.5304 0.6983 0.3725 0.087 Uiso 1 1 calc R
C9 C -0.4629(11) 0.6541(8) 0.4664(5) 0.108(3) Uani 1 1 d DU
H9C H -0.3817 0.6396 0.4827 0.130 Uiso 1 1 calc R
H9D H -0.4951 0.5787 0.4670 0.130 Uiso 1 1 calc R
C10 C -0.5512(9) 0.7353(7) 0.5319(5) 0.085(3) Uani 1 1 d .
H10A H -0.5231 0.7222 0.5848 0.102 Uiso 1 1 calc R
H10B H -0.5406 0.8162 0.5160 0.102 Uiso 1 1 calc R
C11 C -0.6908(7) 0.7262(6) 0.5484(4) 0.0549(19) Uani 1 1 d .
H11A H -0.7208 0.7353 0.4960 0.066 Uiso 1 1 calc R
H11B H -0.7050 0.6482 0.5699 0.066 Uiso 1 1 calc R
C12 C -0.7866(5) 0.8069(5) 0.6912(4) 0.0362(13) Uani 1 1 d .
C13 C 0.1109(6) 0.7772(5) -0.0528(4) 0.0446(15) Uani 1 1 d .
C14 C 0.0742(9) 0.7634(6) 0.0407(4) 0.077(3) Uani 1 1 d .
H14A H 0.1544 0.7731 0.0562 0.093 Uiso 1 1 calc R
C15 C 0.0636(9) 0.6477(6) 0.0691(4) 0.070(2) Uani 1 1 d .
H15A H 0.1443 0.6003 0.0492 0.084 Uiso 1 1 calc R
H15B H 0.0035 0.6170 0.0413 0.084 Uiso 1 1 calc R
C16 C 0.0265(7) 0.6254(5) 0.1596(4) 0.0517(17) Uani 1 1 d .
H16A H 0.0830 0.6583 0.1893 0.062 Uiso 1 1 calc R
H16B H -0.0577 0.6658 0.1801 0.062 Uiso 1 1 calc R
C17 C 0.0286(8) 0.4988(6) 0.1782(4) 0.063(2) Uani 1 1 d .
H17A H -0.0266 0.4653 0.1476 0.076 Uiso 1 1 calc R
H17B H 0.1132 0.4585 0.1590 0.076 Uiso 1 1 calc R
C18 C 0.0170(6) 0.3774(5) 0.3029(4) 0.0400(14) Uani 1 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'
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'
Te Te -0.5308 1.6751 '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
O9 Te1 O9 180.000(1) . 2_576
O9 Te1 O13 94.12(14) . 2_576
O9 Te1 O13 85.88(13) 2_576 2_576
O9 Te1 O13 85.88(13) . .
O9 Te1 O13 94.12(14) 2_576 .
O13 Te1 O13 180.000(1) 2_576 .
O9 Te1 O18 85.21(14) . 2_576
O9 Te1 O18 94.79(14) 2_576 2_576
O13 Te1 O18 85.41(13) 2_576 2_576
O13 Te1 O18 94.59(13) . 2_576
O9 Te1 O18 94.79(14) . .
O9 Te1 O18 85.21(14) 2_576 .
O13 Te1 O18 94.59(13) 2_576 .
O13 Te1 O18 85.41(13) . .
O18 Te1 O18 180.000(1) 2_576 .
O9 Te1 Mo1 42.69(10) . .
O9 Te1 Mo1 137.31(10) 2_576 .
O13 Te1 Mo1 89.95(9) 2_576 .
O13 Te1 Mo1 90.05(9) . .
O18 Te1 Mo1 42.52(9) 2_576 .
O18 Te1 Mo1 137.48(9) . .
O9 Te1 Mo1 137.31(10) . 2_576
O9 Te1 Mo1 42.69(10) 2_576 2_576
O13 Te1 Mo1 90.04(9) 2_576 2_576
O13 Te1 Mo1 89.95(9) . 2_576
O18 Te1 Mo1 137.48(9) 2_576 2_576
O18 Te1 Mo1 42.52(9) . 2_576
Mo1 Te1 Mo1 180.000(12) . 2_576
O9 Te1 Mo3 89.20(10) . 2_576
O9 Te1 Mo3 90.80(10) 2_576 2_576
O13 Te1 Mo3 41.86(9) 2_576 2_576
O13 Te1 Mo3 138.14(9) . 2_576
O18 Te1 Mo3 43.56(9) 2_576 2_576
O18 Te1 Mo3 136.44(9) . 2_576
Mo1 Te1 Mo3 60.057(11) . 2_576
Mo1 Te1 Mo3 119.943(11) 2_576 2_576
O9 Te1 Mo3 90.80(10) . .
O9 Te1 Mo3 89.20(10) 2_576 .
O13 Te1 Mo3 138.14(9) 2_576 .
O13 Te1 Mo3 41.86(9) . .
O18 Te1 Mo3 136.44(9) 2_576 .
O18 Te1 Mo3 43.56(9) . .
Mo1 Te1 Mo3 119.943(11) . .
Mo1 Te1 Mo3 60.057(11) 2_576 .
Mo3 Te1 Mo3 180.0 2_576 .
O9 Te1 Mo2 137.17(10) . 2_576
O9 Te1 Mo2 42.83(10) 2_576 2_576
O13 Te1 Mo2 43.06(9) 2_576 2_576
O13 Te1 Mo2 136.94(9) . 2_576
O18 Te1 Mo2 89.80(9) 2_576 2_576
O18 Te1 Mo2 90.20(9) . 2_576
Mo1 Te1 Mo2 119.889(11) . 2_576
Mo1 Te1 Mo2 60.111(11) 2_576 2_576
Mo3 Te1 Mo2 59.855(11) 2_576 2_576
Mo3 Te1 Mo2 120.145(11) . 2_576
O9 Te1 Mo2 42.83(10) . .
O9 Te1 Mo2 137.17(10) 2_576 .
O13 Te1 Mo2 136.94(9) 2_576 .
O13 Te1 Mo2 43.06(9) . .
O18 Te1 Mo2 90.20(9) 2_576 .
O18 Te1 Mo2 89.80(9) . .
Mo1 Te1 Mo2 60.111(11) . .
Mo1 Te1 Mo2 119.889(11) 2_576 .
Mo3 Te1 Mo2 120.145(11) 2_576 .
Mo3 Te1 Mo2 59.855(11) . .
Mo2 Te1 Mo2 180.0 2_576 .
O8 Mo1 O7 106.4(2) . .
O8 Mo1 O10 101.28(17) . .
O7 Mo1 O10 96.55(17) . .
O8 Mo1 O17 92.95(17) . 2_576
O7 Mo1 O17 101.17(17) . 2_576
O10 Mo1 O17 153.11(14) . 2_576
O8 Mo1 O18 157.65(15) . 2_576
O7 Mo1 O18 94.07(16) . 2_576
O10 Mo1 O18 84.71(13) . 2_576
O17 Mo1 O18 74.07(13) 2_576 2_576
O8 Mo1 O9 90.32(16) . .
O7 Mo1 O9 162.34(17) . .
O10 Mo1 O9 74.26(12) . .
O17 Mo1 O9 83.05(13) 2_576 .
O18 Mo1 O9 70.40(11) 2_576 .
O8 Mo1 Te1 124.66(14) . .
O7 Mo1 Te1 128.85(15) . .
O10 Mo1 Te1 76.92(10) . .
O17 Mo1 Te1 76.23(10) 2_576 .
O18 Mo1 Te1 35.30(8) 2_576 .
O9 Mo1 Te1 35.11(8) . .
O8 Mo1 Mo3 124.44(13) . 2_576
O7 Mo1 Mo3 90.97(13) . 2_576
O10 Mo1 Mo3 129.21(10) . 2_576
O17 Mo1 Mo3 31.49(10) 2_576 2_576
O18 Mo1 Mo3 44.60(8) 2_576 2_576
O9 Mo1 Mo3 83.78(8) . 2_576
Te1 Mo1 Mo3 60.101(11) . 2_576
O8 Mo1 Mo2 88.96(14) . .
O7 Mo1 Mo2 128.79(14) . .
O10 Mo1 Mo2 32.27(10) . .
O17 Mo1 Mo2 127.06(10) 2_576 .
O18 Mo1 Mo2 84.86(8) 2_576 .
O9 Mo1 Mo2 44.02(8) . .
Te1 Mo1 Mo2 60.111(11) . .
Mo3 Mo1 Mo2 120.190(16) 2_576 .
O11 Mo2 O12 106.03(19) . .
O11 Mo2 O14 97.15(17) . .
O12 Mo2 O14 100.77(17) . .
O11 Mo2 O10 99.22(18) . .
O12 Mo2 O10 95.59(16) . .
O14 Mo2 O10 152.65(14) . .
O11 Mo2 O9 91.33(16) . .
O12 Mo2 O9 161.01(16) . .
O14 Mo2 O9 84.28(13) . .
O10 Mo2 O9 73.61(12) . .
O11 Mo2 O13 159.78(15) . .
O12 Mo2 O13 93.50(16) . .
O14 Mo2 O13 73.57(13) . .
O10 Mo2 O13 83.75(13) . .
O9 Mo2 O13 70.18(11) . .
O11 Mo2 Mo3 129.76(14) . .
O12 Mo2 Mo3 89.51(13) . .
O14 Mo2 Mo3 32.61(10) . .
O10 Mo2 Mo3 127.05(10) . .
O9 Mo2 Mo3 85.05(8) . .
O13 Mo2 Mo3 43.30(8) . .
O11 Mo2 Te1 125.82(14) . .
O12 Mo2 Te1 128.14(14) . .
O14 Mo2 Te1 76.23(10) . .
O10 Mo2 Te1 76.42(9) . .
O9 Mo2 Te1 34.97(8) . .
O13 Mo2 Te1 35.21(8) . .
Mo3 Mo2 Te1 60.035(11) . .
O11 Mo2 Mo1 88.09(15) . .
O12 Mo2 Mo1 127.50(13) . .
O14 Mo2 Mo1 127.91(10) . .
O10 Mo2 Mo1 31.92(10) . .
O9 Mo2 Mo1 43.69(8) . .
O13 Mo2 Mo1 84.03(8) . .
Mo3 Mo2 Mo1 119.791(16) . .
Te1 Mo2 Mo1 59.778(10) . .
O15 Mo3 O16 106.63(18) . .
O15 Mo3 O17 99.43(17) . .
O16 Mo3 O17 100.56(17) . .
O15 Mo3 O14 98.54(17) . .
O16 Mo3 O14 94.13(16) . .
O17 Mo3 O14 152.40(15) . .
O15 Mo3 O13 92.87(15) . .
O16 Mo3 O13 158.57(16) . .
O17 Mo3 O13 84.50(13) . .
O14 Mo3 O13 73.82(13) . .
O15 Mo3 O18 162.32(15) . .
O16 Mo3 O18 90.83(15) . .
O17 Mo3 O18 74.04(13) . .
O14 Mo3 O18 82.57(13) . .
O13 Mo3 O18 70.38(11) . .
O15 Mo3 Mo2 87.71(13) . .
O16 Mo3 Mo2 125.98(14) . .
O17 Mo3 Mo2 128.73(11) . .
O14 Mo3 Mo2 31.86(9) . .
O13 Mo3 Mo2 44.30(8) . .
O18 Mo3 Mo2 84.08(8) . .
O15 Mo3 Mo1 131.91(14) . 2_576
O16 Mo3 Mo1 88.64(12) . 2_576
O17 Mo3 Mo1 32.48(10) . 2_576
O14 Mo3 Mo1 126.16(10) . 2_576
O13 Mo3 Mo1 84.66(8) . 2_576
O18 Mo3 Mo1 43.60(8) . 2_576
Mo2 Mo3 Mo1 119.929(16) . 2_576
O15 Mo3 Te1 127.65(13) . .
O16 Mo3 Te1 125.57(13) . .
O17 Mo3 Te1 76.58(11) . .
O14 Mo3 Te1 75.86(10) . .
O13 Mo3 Te1 35.03(8) . .
O18 Mo3 Te1 35.35(7) . .
Mo2 Mo3 Te1 60.110(11) . .
Mo1 Mo3 Te1 59.842(11) 2_576 .
C6 O1 H1A 109.5 . .
C6 O2 Cu1 115.7(4) . .
C7 O3 Cu1 114.7(3) . .
C7 O4 H4A 109.5 . .
C13 O5 Cu2 115.8(4) . .
C13 O6 H6A 109.5 . .
Te1 O9 Mo1 102.21(14) . .
Te1 O9 Mo2 102.20(14) . .
Mo1 O9 Mo2 92.28(11) . .
Mo1 O10 Mo2 115.81(16) . .
Te1 O13 Mo3 103.11(13) . .
Te1 O13 Mo2 101.73(14) . .
Mo3 O13 Mo2 92.40(12) . .
Mo2 O14 Mo3 115.53(16) . .
Mo3 O17 Mo1 116.03(17) . 2_576
Te1 O18 Mo1 102.18(13) . 2_576
Te1 O18 Mo3 101.09(13) . .
Mo1 O18 Mo3 91.80(12) 2_576 .
O3 Cu1 O2 96.97(17) . .
O3 Cu1 N4 169.4(3) . .
O2 Cu1 N4 82.6(2) . .
O3 Cu1 N5 85.72(17) . .
O2 Cu1 N5 177.28(17) . .
N4 Cu1 N5 94.7(2) . .
O5 Cu2 O5 180.000(1) . 2_575
O5 Cu2 N9 95.81(17) . 2_575
O5 Cu2 N9 84.19(17) 2_575 2_575
O5 Cu2 N9 84.19(17) . .
O5 Cu2 N9 95.81(17) 2_575 .
N9 Cu2 N9 180.0(2) 2_575 .
C1 N1 H1B 120.0 . .
C1 N1 H1C 120.0 . .
H1B N1 H1C 120.0 . .
C1 N2 H2C 109.5 . .
C1 N3 C2 127.8(6) . .
C1 N3 H3C 116.1 . .
C2 N3 H3C 116.1 . .
C5 N4 Cu1 110.6(4) . .
C5 N4 H4B 109.5 . .
Cu1 N4 H4B 109.5 . .
C5 N4 H4C 109.5 . .
Cu1 N4 H4C 109.5 . .
H4B N4 H4C 108.1 . .
C8 N5 Cu1 109.5(3) . .
C8 N5 H5A 109.8 . .
Cu1 N5 H5A 109.8 . .
C8 N5 H5B 109.8 . .
Cu1 N5 H5B 109.8 . .
H5A N5 H5B 108.2 . .
C12 N6 C11 126.6(5) . .
C12 N6 H6B 116.7 . .
C11 N6 H6B 116.7 . .
C12 N7 H7A 120.0 . .
C12 N7 H7B 120.0 . .
H7A N7 H7B 120.0 . .
C12 N8 H8B 109.5 . .
C14 N9 Cu2 110.7(4) . .
C14 N9 H9A 109.5 . .
Cu2 N9 H9A 109.5 . .
C14 N9 H9B 109.5 . .
Cu2 N9 H9B 109.5 . .
H9A N9 H9B 108.1 . .
C18 N10 C17 124.1(5) . .
C18 N10 H10C 117.9 . .
C17 N10 H10C 117.9 . .
C18 N11 H11C 120.0 . .
C18 N11 H11D 120.0 . .
H11C N11 H11D 120.0 . .
C18 N12 H12A 109.5 . .
N3 C1 N2 120.0(6) . .
N3 C1 N1 118.7(6) . .
N2 C1 N1 121.3(6) . .
N3 C2 C3 108.7(5) . .
N3 C2 H2A 110.0 . .
C3 C2 H2A 110.0 . .
N3 C2 H2B 110.0 . .
C3 C2 H2B 110.0 . .
H2A C2 H2B 108.3 . .
C2 C3 C4 118.5(6) . .
C2 C3 H3A 107.7 . .
C4 C3 H3A 107.7 . .
C2 C3 H3B 107.7 . .
C4 C3 H3B 107.7 . .
H3A C3 H3B 107.1 . .
C5 C4 C3 113.8(6) . .
C5 C4 H4D 108.8 . .
C3 C4 H4D 108.8 . .
C5 C4 H4E 108.8 . .
C3 C4 H4E 108.8 . .
H4D C4 H4E 107.7 . .
N4 C5 C4 121.4(6) . .
N4 C5 C6 109.2(6) . .
C4 C5 C6 120.0(6) . .
N4 C5 H5C 100.2 . .
C4 C5 H5C 100.2 . .
C6 C5 H5C 100.2 . .
O1 C6 O2 124.0(6) . .
O1 C6 C5 121.2(6) . .
O2 C6 C5 114.8(6) . .
O4 C7 O3 124.9(6) . .
O4 C7 C8 118.3(6) . .
O3 C7 C8 116.8(5) . .
C9 C8 N5 122.3(7) . .
C9 C8 C7 118.6(6) . .
N5 C8 C7 111.6(5) . .
C9 C8 H8A 99.2 . .
N5 C8 H8A 99.2 . .
C7 C8 H8A 99.2 . .
C8 C9 C10 115.9(8) . .
C8 C9 H9C 108.3 . .
C10 C9 H9C 108.3 . .
C8 C9 H9D 108.3 . .
C10 C9 H9D 108.3 . .
H9C C9 H9D 107.4 . .
C11 C10 C9 119.2(8) . .
C11 C10 H10A 107.5 . .
C9 C10 H10A 107.5 . .
C11 C10 H10B 107.5 . .
C9 C10 H10B 107.5 . .
H10A C10 H10B 107.0 . .
N6 C11 C10 111.5(6) . .
N6 C11 H11A 109.3 . .
C10 C11 H11A 109.3 . .
N6 C11 H11B 109.3 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
N6 C12 N8 122.9(5) . .
N6 C12 N7 118.8(5) . .
N8 C12 N7 118.1(5) . .
O6 C13 O5 123.7(6) . .
O6 C13 C14 119.6(5) . .
O5 C13 C14 116.7(5) . .
C15 C14 N9 124.9(6) . .
C15 C14 C13 116.2(6) . .
N9 C14 C13 111.6(5) . .
C15 C14 H14A 99.0 . .
N9 C14 H14A 99.0 . .
C13 C14 H14A 99.0 . .
C14 C15 C16 120.2(6) . .
C14 C15 H15A 107.3 . .
C16 C15 H15A 107.3 . .
C14 C15 H15B 107.3 . .
C16 C15 H15B 107.3 . .
H15A C15 H15B 106.9 . .
C17 C16 C15 112.7(5) . .
C17 C16 H16A 109.1 . .
C15 C16 H16A 109.1 . .
C17 C16 H16B 109.1 . .
C15 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
N10 C17 C16 112.0(5) . .
N10 C17 H17A 109.2 . .
C16 C17 H17A 109.2 . .
N10 C17 H17B 109.2 . .
C16 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
N10 C18 N12 119.8(6) . .
N10 C18 N11 118.1(5) . .
N12 C18 N11 122.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 O9 1.922(3) .
Te1 O9 1.922(3) 2_576
Te1 O13 1.930(3) 2_576
Te1 O13 1.930(3) .
Te1 O18 1.931(3) 2_576
Te1 O18 1.931(3) .
Te1 Mo1 3.2661(4) .
Te1 Mo1 3.2661(4) 2_576
Te1 Mo3 3.2747(5) 2_576
Te1 Mo3 3.2747(5) .
Te1 Mo2 3.2771(4) 2_576
Te1 Mo2 3.2771(4) .
Mo1 O8 1.714(4) .
Mo1 O7 1.721(4) .
Mo1 O10 1.925(3) .
Mo1 O17 1.956(3) 2_576
Mo1 O18 2.258(3) 2_576
Mo1 O9 2.266(3) .
Mo1 Mo3 3.2732(6) 2_576
Mo1 Mo2 3.2771(6) .
Mo2 O11 1.714(4) .
Mo2 O12 1.716(4) .
Mo2 O14 1.912(3) .
Mo2 O10 1.943(3) .
Mo2 O9 2.279(3) .
Mo2 O13 2.285(3) .
Mo2 Mo3 3.2687(6) .
Mo3 O15 1.711(3) .
Mo3 O16 1.714(4) .
Mo3 O17 1.903(3) .
Mo3 O14 1.952(3) .
Mo3 O13 2.244(3) .
Mo3 O18 2.299(3) .
Mo3 Mo1 3.2732(6) 2_576
O1 C6 1.232(8) .
O1 H1A 0.8200 .
O2 C6 1.270(8) .
O2 Cu1 1.941(4) .
O3 C7 1.283(7) .
O3 Cu1 1.923(4) .
O4 C7 1.213(7) .
O4 H4A 0.8200 .
O5 C13 1.278(7) .
O5 Cu2 1.922(4) .
O6 C13 1.237(7) .
O6 H6A 0.8200 .
O17 Mo1 1.956(3) 2_576
O18 Mo1 2.258(3) 2_576
Cu1 N4 1.951(5) .
Cu1 N5 1.955(4) .
Cu2 O5 1.922(4) 2_575
Cu2 N9 1.977(4) 2_575
Cu2 N9 1.977(4) .
N1 C1 1.330(8) .
N1 H1B 0.8600 .
N1 H1C 0.8600 .
N2 C1 1.327(8) .
N2 H2C 0.7500 .
N3 C1 1.319(7) .
N3 C2 1.441(8) .
N3 H3C 0.8600 .
N4 C5 1.405(9) .
N4 H4B 0.9000 .
N4 H4C 0.9000 .
N5 C8 1.451(8) .
N5 H5A 0.9000 .
N5 H5B 0.9000 .
N6 C12 1.321(7) .
N6 C11 1.455(8) .
N6 H6B 0.8600 .
N7 C12 1.338(7) .
N7 H7A 0.8600 .
N7 H7B 0.8600 .
N8 C12 1.326(7) .
N8 H8B 0.7500 .
N9 C14 1.430(7) .
N9 H9A 0.9000 .
N9 H9B 0.9000 .
N10 C18 1.320(7) .
N10 C17 1.431(8) .
N10 H10C 0.8600 .
N11 C18 1.327(8) .
N11 H11C 0.8600 .
N11 H11D 0.8600 .
N12 C18 1.324(8) .
N12 H12A 0.7500 .
C2 C3 1.480(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.499(9) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.458(9) .
C4 H4D 0.9700 .
C4 H4E 0.9700 .
C5 C6 1.535(9) .
C5 H5C 0.9800 .
C7 C8 1.513(8) .
C8 C9 1.428(8) .
C8 H8A 0.9800 .
C9 C10 1.517(11) .
C9 H9C 0.9700 .
C9 H9D 0.9700 .
C10 C11 1.516(12) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C13 C14 1.503(9) .
C14 C15 1.403(9) .
C14 H14A 0.9800 .
C15 C16 1.472(9) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.468(8) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
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
O1 H1A O4W 0.82 2.11 2.816(9) 144.7 2_476
O4 H4A N8 0.82 2.13 2.721(6) 128.9 2_466
O6 H6A N8 0.82 1.99 2.784(7) 161.3 1_654
N1 H1B O16 0.86 2.62 3.317(7) 138.6 1_455
N1 H1C O10 0.86 2.06 2.839(6) 149.4 1_465
N2 H2C O12 0.75 2.27 3.016(6) 170.8 1_465
N3 H3C O16 0.86 2.02 2.860(6) 166.9 1_455
N4 H4B O15 0.90 2.18 2.977(7) 146.7 1_455
N4 H4C N7 0.90 2.45 3.296(10) 155.8 2_476
N5 H5A O17 0.90 1.99 2.881(6) 170.0 2_576
N5 H5B O15 0.90 2.19 2.977(5) 145.2 1_455
N5 H5B O12 0.90 2.60 3.167(6) 122.1 1_455
N6 H6B O9 0.86 2.33 3.033(6) 138.8 2_476
N6 H6B O13 0.86 2.40 3.074(6) 135.6 1_455
N7 H7A O9 0.86 2.20 2.895(6) 137.3 2_476
N7 H7A O8 0.86 2.48 3.242(6) 148.1 2_476
N7 H7B O5 0.86 2.03 2.892(7) 175.4 1_456
N8 H8B O4 0.75 2.06 2.721(6) 147.4 2_466
N9 H9A O11 0.90 2.09 2.990(6) 175.1 .
N9 H9B O2 0.90 2.19 3.073(7) 167.0 .
N10 H10C O7 0.86 2.27 3.044(6) 149.9 .
N11 H11C O7 0.86 2.41 3.159(6) 145.4 .
N11 H11D O18 0.86 2.10 2.960(6) 175.1 1_545
N12 H12A O14 0.75 2.11 2.835(6) 161.6 1_545
