#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:26:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180079 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052558.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_7052558
loop_
_publ_author_name
'Zhang, Chun-Jing'
'Pang, Hai-Jun'
'Tang, Qun'
'Wang, Hui-Yuan'
'Chen, Ya-Guang'
_publ_section_title
;
 Three 3D octamolybdate-based hybrids with 1D--3D
 CuI/CuII-bis(triazole) motifs: influence of the amount of Et3N
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              190
_journal_paper_doi               10.1039/c0nj00542h
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C40 H64 Cu4 Mo8 N24 O26'
_chemical_formula_weight         2318.88
_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                112.112(5)
_cell_angle_beta                 100.830(4)
_cell_angle_gamma                98.902(4)
_cell_formula_units_Z            1
_cell_length_a                   10.850(1)
_cell_length_b                   12.843(1)
_cell_length_c                   14.740(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1810.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.1997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12072
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         4.27
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.570
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1132.0
_exptl_crystal_size_max          0.1122
_exptl_crystal_size_mid          0.1116
_exptl_crystal_size_min          0.1110
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.136
_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     492
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0596
_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)+(0.0105P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                2722
_reflns_number_total             6924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00542H.TXT
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7052558
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.33904(7) 0.47634(8) 0.50679(6) 0.0237(2) Uani 1 1 d . . .
Mo2 Mo 0.55385(9) 0.49439(11) 0.69746(8) 0.0654(4) Uani 1 1 d . . .
Mo3 Mo 0.63659(12) 0.27848(13) 0.53798(13) 0.0956(6) Uani 1 1 d . . .
Mo4 Mo 0.58080(10) 0.73655(10) 0.65107(8) 0.0681(4) Uani 1 1 d . . .
Cu1 Cu 0.99126(15) 0.37849(18) -0.47556(12) 0.0797(5) Uani 1 1 d . . .
Cu2 Cu 0.70332(18) 1.00680(18) 0.59679(13) 0.1022(7) Uani 1 1 d . A .
O1 O 0.5211(9) 0.1805(9) 0.5482(10) 0.141(5) Uani 1 1 d . . .
O2 O 0.7716(10) 0.2291(11) 0.5473(11) 0.170(6) Uani 1 1 d . . .
O3 O 0.6087(8) 0.8019(8) 0.7779(6) 0.115(4) Uani 1 1 d . . .
O4 O 0.6738(7) 0.4042(10) 0.6681(8) 0.115(4) Uani 1 1 d . . .
O5 O 0.4294(7) 0.7740(7) 0.6113(6) 0.080(3) Uani 1 1 d . . .
O6 O 0.6312(7) 0.5966(9) 0.8171(5) 0.106(3) Uani 1 1 d . . .
O7 O 0.5003(5) 0.4016(5) 0.5180(5) 0.0374(17) Uani 1 1 d . . .
O8 O 0.4391(5) 0.5804(6) 0.6459(4) 0.043(2) Uani 1 1 d . . .
O9 O 0.6907(7) 0.8235(6) 0.6222(6) 0.080(3) Uani 1 1 d . . .
O10 O 0.4350(6) 0.4007(8) 0.7098(6) 0.080(3) Uani 1 1 d . . .
O11 O 0.6742(5) 0.6112(6) 0.6363(4) 0.044(2) Uani 1 1 d . . .
O12 O 0.7479(5) 0.4249(7) 0.5101(5) 0.051(2) Uani 1 1 d . . .
O13 O 0.2359(6) 0.3839(6) 0.5297(4) 0.045(2) Uani 1 1 d . . .
N1 N 0.7637(15) 0.9562(12) 0.4864(11) 0.159(7) Uani 1 1 d D . .
N2 N 0.872(2) 0.850(2) 0.3813(16) 0.099(9) Uani 0.551(15) 1 d PD A 1
N2' N 0.766(2) 0.843(2) 0.3273(18) 0.069(7) Uiso 0.449(15) 1 d PD A 2
N3 N 0.946(2) 0.963(2) 0.4182(16) 0.096(8) Uani 0.551(15) 1 d PDU A 1
N3' N 0.736(3) 0.943(4) 0.317(3) 0.189(16) Uani 0.449(15) 1 d PDU A 2
N4 N 0.624(3) 1.2050(18) 0.8512(19) 0.216(13) Uani 1 1 d D . .
N5 N 0.686(3) 1.1540(19) 0.8879(13) 0.179(10) Uani 1 1 d . . .
N6 N 0.6768(13) 1.0887(10) 0.7252(9) 0.102(4) Uani 1 1 d . . .
N7 N 1.1574(9) 0.6063(10) -0.1802(8) 0.086(4) Uani 1 1 d . . .
N8 N 1.0407(8) 0.4871(9) -0.3389(6) 0.066(3) Uani 1 1 d . . .
N9 N 1.0306(9) 0.6079(9) -0.1945(7) 0.060(3) Uani 1 1 d . . .
N10 N 0.9419(9) 0.2659(9) -0.6081(7) 0.069(3) Uani 1 1 d . . .
N11 N 0.9483(14) 0.1383(12) -0.7563(8) 0.113(4) Uani 1 1 d . . .
N12 N 0.8308(11) 0.1615(16) -0.7591(12) 0.140(7) Uani 1 1 d D . .
C1 C 0.7272(19) 0.132(2) -0.8576(12) 0.216(10) Uani 1 1 d DU . .
H1A H 0.6684 0.1820 -0.8456 0.260 Uiso 1 1 calc R . .
H1B H 0.7667 0.1392 -0.9094 0.260 Uiso 1 1 calc R . .
C2 C 0.659(2) 0.011(2) -0.8883(15) 0.250(11) Uani 1 1 d DU . .
H2A H 0.6209 0.0030 -0.8359 0.300 Uiso 1 1 calc R . .
H2B H 0.7175 -0.0398 -0.9014 0.300 Uiso 1 1 calc R . .
C3 C 0.7743(14) 0.8499(13) 0.4293(10) 0.104(5) Uani 1 1 d D A .
H3 H 0.7208 0.7820 0.4228 0.125 Uiso 1 1 calc R B 1
C4 C 0.878(3) 1.019(2) 0.4780(17) 0.114(12) Uani 0.551(15) 1 d PD A 1
H4 H 0.9055 1.0996 0.5142 0.137 Uiso 0.551(15) 1 calc PR A 1
C4' C 0.738(3) 1.005(5) 0.424(4) 0.24(3) Uani 0.449(15) 1 d PDU A 2
H4' H 0.7216 1.0781 0.4467 0.291 Uiso 0.449(15) 1 calc PR A 2
C5 C 0.5525(14) -0.0192(16) -0.9866(13) 0.141(7) Uani 1 1 d DU . .
H5A H 0.6020 -0.0132 -1.0335 0.170 Uiso 1 1 calc R . .
H5B H 0.5164 -0.1017 -1.0098 0.170 Uiso 1 1 calc R . .
C6 C 0.534(2) 1.2685(17) 0.903(2) 0.316(19) Uani 1 1 d D . .
H6A H 0.4510 1.2508 0.8555 0.379 Uiso 1 1 calc R . .
H6B H 0.5205 1.2469 0.9578 0.379 Uiso 1 1 calc R . .
C7 C 0.7239(19) 1.0835(17) 0.8157(19) 0.137(7) Uani 1 1 d . A .
H7 H 0.7768 1.0356 0.8245 0.165 Uiso 1 1 calc R . .
C8 C 0.5287(17) 1.4667(15) 1.0126(12) 0.147(8) Uani 1 1 d . . .
H8A H 0.4656 1.4161 1.0261 0.177 Uiso 1 1 calc R . .
H8B H 0.5929 1.5145 1.0769 0.177 Uiso 1 1 calc R . .
C9 C 0.5973(17) 1.3894(17) 0.9433(12) 0.134(7) Uani 1 1 d D . .
H9A H 0.6002 1.4110 0.8872 0.160 Uiso 1 1 calc R . .
H9B H 0.6858 1.4024 0.9812 0.160 Uiso 1 1 calc R . .
C10 C 0.6124(15) 1.1596(15) 0.7549(14) 0.118(6) Uani 1 1 d U A .
H10 H 0.5583 1.1792 0.7103 0.142 Uiso 1 1 calc R . .
C11 C 0.912(2) 0.7792(15) 0.2316(15) 0.183(10) Uani 1 1 d . . .
H11A H 0.9799 0.8492 0.2541 0.219 Uiso 1 1 calc R A 1
H11B H 0.8313 0.7968 0.2084 0.219 Uiso 1 1 calc R A 1
C12 C 0.9821(13) 0.6790(13) -0.1095(11) 0.109(5) Uani 1 1 d . . .
H12A H 1.0390 0.7565 -0.0764 0.130 Uiso 1 1 calc R . .
H12B H 0.8970 0.6856 -0.1380 0.130 Uiso 1 1 calc R . .
C13 C 0.9663(11) 0.5423(12) -0.2871(9) 0.070(4) Uani 1 1 d . . .
H13 H 0.8790 0.5347 -0.3140 0.084 Uiso 1 1 calc R . .
C14 C 0.9285(15) 0.7138(12) 0.0499(12) 0.130(6) Uani 1 1 d . . .
H14A H 0.9796 0.7923 0.0722 0.156 Uiso 1 1 calc R A .
H14B H 0.8393 0.7122 0.0227 0.156 Uiso 1 1 calc R . .
C15 C 0.9359(15) 0.6886(13) 0.1381(10) 0.129(7) Uani 1 1 d . A .
H15A H 1.0212 0.6768 0.1581 0.155 Uiso 1 1 calc R . .
H15B H 0.8734 0.6158 0.1180 0.155 Uiso 1 1 calc R . .
C16 C 0.9728(14) 0.6356(13) -0.0339(10) 0.101(5) Uani 1 1 d . A .
H16A H 1.0570 0.6268 -0.0060 0.122 Uiso 1 1 calc R . .
H16B H 0.9127 0.5597 -0.0655 0.122 Uiso 1 1 calc R . .
C17 C 0.905(3) 0.762(2) 0.309(2) 0.092(9) Uani 0.551(15) 1 d PU A 1
H17A H 0.9888 0.7535 0.3391 0.111 Uiso 0.551(15) 1 calc PR A 1
H17B H 0.8420 0.6893 0.2883 0.111 Uiso 0.551(15) 1 calc PR A 1
C17' C 0.797(3) 0.752(2) 0.248(2) 0.069(9) Uani 0.449(15) 1 d PU A 2
H17C H 0.7938 0.6856 0.2643 0.083 Uiso 0.449(15) 1 calc PR A 2
H17D H 0.7310 0.7285 0.1847 0.083 Uiso 0.449(15) 1 calc PR A 2
C18 C 1.0159(12) 0.2056(12) -0.6639(10) 0.085(5) Uani 1 1 d . . .
H18 H 1.1033 0.2121 -0.6386 0.102 Uiso 1 1 calc R . .
C19 C 1.1588(11) 0.5334(13) -0.2697(10) 0.083(5) Uani 1 1 d . . .
H19 H 1.2340 0.5146 -0.2849 0.099 Uiso 1 1 calc R . .
C20 C 0.8318(14) 0.2321(16) -0.6732(11) 0.103(6) Uani 1 1 d . . .
H20 H 0.7595 0.2577 -0.6581 0.124 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O13 Mo1 O12 104.8(3) . 2_666 ?
O13 Mo1 O11 101.9(3) . 2_666 ?
O12 Mo1 O11 96.4(3) 2_666 2_666 ?
O13 Mo1 O8 100.0(3) . . ?
O12 Mo1 O8 95.0(3) 2_666 . ?
O11 Mo1 O8 151.8(2) 2_666 . ?
O13 Mo1 O7 97.8(3) . . ?
O12 Mo1 O7 157.3(3) 2_666 . ?
O11 Mo1 O7 79.4(2) 2_666 . ?
O8 Mo1 O7 80.2(2) . . ?
O13 Mo1 O7 174.1(3) . 2_666 ?
O12 Mo1 O7 80.7(3) 2_666 2_666 ?
O11 Mo1 O7 79.0(2) 2_666 2_666 ?
O8 Mo1 O7 77.5(2) . 2_666 ?
O7 Mo1 O7 76.6(3) . 2_666 ?
O13 Mo1 Mo2 87.8(2) . . ?
O12 Mo1 Mo2 131.7(2) 2_666 . ?
O11 Mo1 Mo2 126.89(18) 2_666 . ?
O8 Mo1 Mo2 36.74(19) . . ?
O7 Mo1 Mo2 47.53(17) . . ?
O7 Mo1 Mo2 87.06(15) 2_666 . ?
O13 Mo1 Mo4 90.7(2) . 2_666 ?
O12 Mo1 Mo4 132.2(2) 2_666 2_666 ?
O11 Mo1 Mo4 35.87(19) 2_666 2_666 ?
O8 Mo1 Mo4 126.96(17) . 2_666 ?
O7 Mo1 Mo4 46.76(17) . 2_666 ?
O7 Mo1 Mo4 86.74(15) 2_666 2_666 ?
Mo2 Mo1 Mo4 92.98(5) . 2_666 ?
O6 Mo2 O10 106.3(4) . . ?
O6 Mo2 O4 102.4(4) . . ?
O10 Mo2 O4 101.2(4) . . ?
O6 Mo2 O8 100.9(4) . . ?
O10 Mo2 O8 97.2(3) . . ?
O4 Mo2 O8 144.7(3) . . ?
O6 Mo2 O7 158.2(3) . . ?
O10 Mo2 O7 95.4(3) . . ?
O4 Mo2 O7 74.9(3) . . ?
O8 Mo2 O7 73.6(2) . . ?
O6 Mo2 O11 87.5(3) . . ?
O10 Mo2 O11 163.6(3) . . ?
O4 Mo2 O11 84.0(3) . . ?
O8 Mo2 O11 70.9(2) . . ?
O7 Mo2 O11 70.70(19) . . ?
O6 Mo2 Mo1 136.5(3) . . ?
O10 Mo2 Mo1 85.4(2) . . ?
O4 Mo2 Mo1 116.5(3) . . ?
O8 Mo2 Mo1 35.54(18) . . ?
O7 Mo2 Mo1 41.67(14) . . ?
O11 Mo2 Mo1 78.37(15) . . ?
O2 Mo3 O1 105.4(5) . . ?
O2 Mo3 O4 101.9(5) . . ?
O1 Mo3 O4 100.7(5) . . ?
O2 Mo3 O5 102.2(5) . 2_666 ?
O1 Mo3 O5 96.1(5) . 2_666 ?
O4 Mo3 O5 145.7(3) . 2_666 ?
O2 Mo3 O12 88.5(4) . . ?
O1 Mo3 O12 165.7(3) . . ?
O4 Mo3 O12 79.3(3) . . ?
O5 Mo3 O12 77.2(3) 2_666 . ?
O2 Mo3 O7 158.7(4) . . ?
O1 Mo3 O7 95.9(3) . . ?
O4 Mo3 O7 73.9(2) . . ?
O5 Mo3 O7 74.8(2) 2_666 . ?
O12 Mo3 O7 70.19(19) . . ?
O2 Mo3 Mo4 133.4(5) . 2_666 ?
O1 Mo3 Mo4 86.0(4) . 2_666 ?
O4 Mo3 Mo4 120.5(2) . 2_666 ?
O5 Mo3 Mo4 31.26(17) 2_666 2_666 ?
O12 Mo3 Mo4 81.80(16) . 2_666 ?
O7 Mo3 Mo4 46.62(15) . 2_666 ?
O3 Mo4 O9 105.0(4) . . ?
O3 Mo4 O5 100.1(4) . . ?
O9 Mo4 O5 101.9(4) . . ?
O3 Mo4 O11 101.2(4) . . ?
O9 Mo4 O11 96.8(3) . . ?
O5 Mo4 O11 146.8(3) . . ?
O3 Mo4 O8 90.2(3) . . ?
O9 Mo4 O8 163.2(3) . . ?
O5 Mo4 O8 82.0(3) . . ?
O11 Mo4 O8 72.8(2) . . ?
O3 Mo4 O7 161.4(3) . 2_666 ?
O9 Mo4 O7 93.4(3) . 2_666 ?
O5 Mo4 O7 78.5(3) . 2_666 ?
O11 Mo4 O7 73.3(2) . 2_666 ?
O8 Mo4 O7 71.2(2) . 2_666 ?
O3 Mo4 Mo3 134.2(3) . 2_666 ?
O9 Mo4 Mo3 88.2(3) . 2_666 ?
O5 Mo4 Mo3 34.2(2) . 2_666 ?
O11 Mo4 Mo3 120.92(17) . 2_666 ?
O8 Mo4 Mo3 86.13(16) . 2_666 ?
O7 Mo4 Mo3 47.66(15) 2_666 2_666 ?
O3 Mo4 Mo1 135.9(3) . 2_666 ?
O9 Mo4 Mo1 85.3(2) . 2_666 ?
O5 Mo4 Mo1 119.9(3) . 2_666 ?
O11 Mo4 Mo1 34.78(16) . 2_666 ?
O8 Mo4 Mo1 78.71(14) . 2_666 ?
O7 Mo4 Mo1 41.44(14) 2_666 2_666 ?
Mo3 Mo4 Mo1 87.92(5) 2_666 2_666 ?
N10 Cu1 N8 177.3(5) . . ?
N1 Cu2 N6 166.2(6) . . ?
Mo2 O4 Mo3 119.6(4) . . ?
Mo4 O5 Mo3 114.5(3) . 2_666 ?
Mo1 O7 Mo1 103.4(2) . 2_666 ?
Mo1 O7 Mo4 91.8(2) . 2_666 ?
Mo1 O7 Mo4 97.6(2) 2_666 2_666 ?
Mo1 O7 Mo2 90.8(2) . . ?
Mo1 O7 Mo2 98.0(2) 2_666 . ?
Mo4 O7 Mo2 163.0(3) 2_666 . ?
Mo1 O7 Mo3 163.2(3) . . ?
Mo1 O7 Mo3 93.35(19) 2_666 . ?
Mo4 O7 Mo3 85.7(2) 2_666 . ?
Mo2 O7 Mo3 87.0(2) . . ?
Mo1 O8 Mo2 107.7(3) . . ?
Mo1 O8 Mo4 111.6(3) . . ?
Mo2 O8 Mo4 104.3(2) . . ?
Mo1 O11 Mo4 109.4(3) 2_666 . ?
Mo1 O11 Mo2 110.2(3) 2_666 . ?
Mo4 O11 Mo2 102.2(2) . . ?
Mo1 O12 Mo3 115.7(3) 2_666 . ?
C4' N1 C3 106(3) . . ?
C4' N1 C4 67.5(14) . . ?
C3 N1 C4 96.6(14) . . ?
C4' N1 Cu2 115(3) . . ?
C3 N1 Cu2 130.8(11) . . ?
C4 N1 Cu2 122.9(13) . . ?
C3 N2 N3 108.8(17) . . ?
C3 N2 C17 132(2) . . ?
N3 N2 C17 119.2(19) . . ?
N3' N2' C17' 123(3) . . ?
N3' N2' C3 112(2) . . ?
C17' N2' C3 125(2) . . ?
C4 N3 N2 100(2) . . ?
N2' N3' C4' 95(3) . . ?
N5 N4 C10 107.7(17) . . ?
N5 N4 C6 121(3) . . ?
C10 N4 C6 126(3) . . ?
N4 N5 C7 106.6(19) . . ?
C10 N6 C7 97.7(13) . . ?
C10 N6 Cu2 133.0(14) . . ?
C7 N6 Cu2 129.2(15) . . ?
C19 N7 N9 101.9(10) . . ?
C13 N8 C19 101.9(10) . . ?
C13 N8 Cu1 127.2(8) . . ?
C19 N8 Cu1 130.8(8) . . ?
C13 N9 N7 110.7(9) . . ?
C13 N9 C12 128.3(10) . . ?
N7 N9 C12 121.0(10) . . ?
C20 N10 C18 102.5(11) . . ?
C20 N10 Cu1 128.2(11) . . ?
C18 N10 Cu1 129.2(9) . . ?
C18 N11 N12 103.4(11) . . ?
C20 N12 N11 109.4(12) . . ?
C20 N12 C1 124.8(17) . . ?
N11 N12 C1 124.0(16) . . ?
C2 C1 N12 104.4(16) . . ?
C1 C2 C5 104.7(17) . . ?
N1 C3 N2 114.0(15) . . ?
N1 C3 N2' 107.1(15) . . ?
N2 C3 N2' 51.4(10) . . ?
N3 C4 N1 120(2) . . ?
N1 C4' N3' 119(5) . . ?
C5 C5 C2 137(2) 2_653 . ?
C9 C6 N4 105.4(15) . . ?
N5 C7 N6 111.4(18) . . ?
N5 C7 C10 72.8(14) . . ?
N6 C7 C10 38.6(7) . . ?
C8 C8 C9 121.6(17) 2_687 . ?
C6 C9 C8 112.5(13) . . ?
N6 C10 N4 116.1(17) . . ?
N6 C10 C7 43.7(9) . . ?
N4 C10 C7 72.6(13) . . ?
C17 C11 C17' 60.2(15) . . ?
C17 C11 C15 122(2) . . ?
C17' C11 C15 115.2(18) . . ?
C16 C12 N9 115.6(12) . . ?
N9 C13 N8 110.9(10) . . ?
C15 C14 C16 116.7(12) . . ?
C14 C15 C11 117.1(14) . . ?
C12 C16 C14 112.1(12) . . ?
C11 C17 N2 113(2) . . ?
C11 C17' N2' 116(2) . . ?
N11 C18 N10 111.3(12) . . ?
N7 C19 N8 114.3(10) . . ?
N12 C20 N10 113.4(14) . . ?
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 O13 1.676(7) . ?
Mo1 O12 1.755(6) 2_666 ?
Mo1 O11 1.945(5) 2_666 ?
Mo1 O8 1.955(6) . ?
Mo1 O7 2.130(6) . ?
Mo1 O7 2.336(6) 2_666 ?
Mo1 Mo2 3.2039(16) . ?
Mo1 Mo4 3.2175(15) 2_666 ?
Mo2 O6 1.702(8) . ?
Mo2 O10 1.708(7) . ?
Mo2 O4 1.877(8) . ?
Mo2 O8 2.012(6) . ?
Mo2 O7 2.364(6) . ?
Mo2 O11 2.371(7) . ?
Mo3 O2 1.686(8) . ?
Mo3 O1 1.703(9) . ?
Mo3 O4 1.904(11) . ?
Mo3 O5 1.988(8) 2_666 ?
Mo3 O12 2.287(7) . ?
Mo3 O7 2.385(6) . ?
Mo3 Mo4 3.217(2) 2_666 ?
Mo4 O3 1.679(8) . ?
Mo4 O9 1.728(7) . ?
Mo4 O5 1.835(7) . ?
Mo4 O11 1.998(6) . ?
Mo4 O8 2.298(7) . ?
Mo4 O7 2.345(6) 2_666 ?
Mo4 Mo3 3.217(2) 2_666 ?
Mo4 Mo1 3.2175(15) 2_666 ?
Cu1 N10 1.854(9) . ?
Cu1 N8 1.881(9) . ?
Cu2 N1 1.798(11) . ?
Cu2 N6 1.890(9) . ?
O5 Mo3 1.988(8) 2_666 ?
O7 Mo1 2.336(6) 2_666 ?
O7 Mo4 2.345(6) 2_666 ?
O11 Mo1 1.945(5) 2_666 ?
O12 Mo1 1.755(6) 2_666 ?
N1 C4' 1.311(10) . ?
N1 C3 1.344(16) . ?
N1 C4 1.43(3) . ?
N2 C3 1.378(19) . ?
N2 N3 1.39(3) . ?
N2 C17 1.39(3) . ?
N2' N3' 1.43(4) . ?
N2' C17' 1.45(3) . ?
N2' C3 1.46(2) . ?
N3 C4 1.32(2) . ?
N3' C4' 1.47(6) . ?
N4 N5 1.20(2) . ?
N4 C10 1.29(2) . ?
N4 C6 1.508(10) . ?
N5 C7 1.30(2) . ?
N6 C10 1.234(15) . ?
N6 C7 1.367(19) . ?
N7 C19 1.302(13) . ?
N7 N9 1.358(10) . ?
N8 C13 1.318(11) . ?
N8 C19 1.361(13) . ?
N9 C13 1.286(13) . ?
N9 C12 1.489(13) . ?
N10 C20 1.277(14) . ?
N10 C18 1.371(12) . ?
N11 C18 1.298(14) . ?
N11 N12 1.349(14) . ?
N12 C20 1.246(17) . ?
N12 C1 1.534(10) . ?
C1 C2 1.468(10) . ?
C2 C5 1.547(10) . ?
C5 C5 1.36(2) 2_653 ?
C6 C9 1.435(10) . ?
C7 C10 1.96(2) . ?
C8 C8 1.26(2) 2_687 ?
C8 C9 1.528(16) . ?
C11 C17 1.25(3) . ?
C11 C17' 1.33(3) . ?
C11 C15 1.531(16) . ?
C12 C16 1.434(16) . ?
C14 C15 1.444(17) . ?
C14 C16 1.485(14) . ?
