#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205636.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_7205636
loop_
_publ_author_name
'Du, Xiao-Di'
'Li, Cheng-Hui'
'Zhang, Yuan'
'Liu, Sheng'
'Ma, Yue'
'You, Xiao-Zeng'
_publ_section_title
;
 Coordination polymers based on the octamolybdate and flexible
 bis(triazole) ligands with different spacer lengths
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2350
_journal_paper_doi               10.1039/c0ce00517g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C20 H34 Cu Mo4 N12 O14'
_chemical_formula_sum            'C20 H34 Cu Mo4 N12 O14'
_chemical_formula_weight         1113.89
_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                99.980(2)
_cell_angle_beta                 105.142(2)
_cell_angle_gamma                111.649(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4369(16)
_cell_length_b                   12.8417(16)
_cell_length_c                   13.2691(17)
_cell_measurement_reflns_used    3034
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.48
_cell_volume                     1813.4(4)
_computing_cell_refinement       'SMART; Bruker, 2000'
_computing_data_collection       'SMART; Bruker, 2000'
_computing_data_reduction        'SAINT; Bruker, 2000'
_computing_molecular_graphics    'SHELXTL; Bruker, 2000'
_computing_publication_material  'SHELXTL; Bruker, 2000'
_computing_structure_refinement  'SHELXTL; Bruker, 2000'
_computing_structure_solution    'SHELXTL; Bruker, 2000'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker smart apex II CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9129
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.999
_exptl_absorpt_correction_T_max  0.6906
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.545
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6340
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0506
_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)+(0.0656P)²+3.7635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                5415
_reflns_number_total             6340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00517g.txt
_cod_data_source_block           91023cm
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7205636
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 0.26844(5) -0.18889(5) 0.05011(4) 0.02661(15) Uani 1 1 d . . .
Mo2 Mo 0.55984(5) -0.09056(5) 0.21602(4) 0.02567(15) Uani 1 1 d . . .
Mo3 Mo 0.51126(5) -0.12551(4) -0.07744(4) 0.02442(15) Uani 1 1 d . . .
Mo4 Mo 0.19913(6) -0.11097(6) -0.17850(5) 0.03934(18) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.5000 0.0000 0.0274(3) Uani 1 2 d S . .
Cu2 Cu 0.5000 0.0000 0.5000 0.0275(3) Uani 1 2 d S . .
N1 N -0.0678(6) 0.7035(5) 0.2322(5) 0.0374(14) Uani 1 1 d . . .
N2 N -0.0891(8) 0.6102(6) 0.2711(5) 0.059(2) Uani 1 1 d . . .
N3 N -0.0296(5) 0.5833(5) 0.1270(4) 0.0338(13) Uani 1 1 d . . .
N4 N 0.7197(6) -0.1304(5) 0.6731(4) 0.0360(13) Uani 1 1 d . . .
N5 N 0.7386(8) -0.1551(9) 0.5797(6) 0.075(3) Uani 1 1 d . . .
N6 N 0.6120(5) -0.0694(5) 0.5633(4) 0.0295(12) Uani 1 1 d . . .
N7 N 0.3079(6) 0.4952(7) 0.2054(7) 0.065(2) Uani 1 1 d . . .
N8 N 0.2228(7) 0.4151(7) 0.2331(7) 0.072(2) Uani 1 1 d . A .
N9 N 0.1299(5) 0.4751(5) 0.1039(4) 0.0296(12) Uani 1 1 d . . .
N10 N 0.7689(6) 0.3154(5) 0.5198(6) 0.0485(17) Uani 1 1 d . . .
N11 N 0.7798(8) 0.3404(7) 0.6245(6) 0.074(2) Uani 1 1 d . . .
N12 N 0.6440(5) 0.1557(5) 0.5350(5) 0.0338(13) Uani 1 1 d . . .
C1 C -0.0657(9) 0.5407(7) 0.2053(6) 0.056(2) Uani 1 1 d . . .
H1 H -0.0733 0.4675 0.2114 0.067 Uiso 1 1 calc R . .
C2 C -0.0320(6) 0.6865(6) 0.1477(6) 0.0363(16) Uani 1 1 d . . .
H2 H -0.0115 0.7396 0.1085 0.044 Uiso 1 1 calc R . .
C3 C -0.0901(8) 0.8014(7) 0.2792(6) 0.049(2) Uani 1 1 d . . .
H3A H -0.1759 0.7719 0.2740 0.058 Uiso 1 1 calc R . .
H3B H -0.0770 0.8559 0.2364 0.058 Uiso 1 1 calc R . .
C4 C -0.0088(9) 0.8663(8) 0.3963(7) 0.061(2) Uani 1 1 d . . .
H4A H 0.0772 0.8962 0.4022 0.073 Uiso 1 1 calc R . .
H4B H -0.0224 0.8127 0.4399 0.073 Uiso 1 1 calc R . .
C5 C -0.0351(8) 0.9678(7) 0.4408(6) 0.051(2) Uani 1 1 d . . .
H5A H -0.0164 1.0231 0.3994 0.061 Uiso 1 1 calc R . .
H5B H -0.1229 0.9378 0.4286 0.061 Uiso 1 1 calc R . .
C6 C 0.6729(9) -0.1184(9) 0.5156(7) 0.065(3) Uani 1 1 d . . .
H6 H 0.6679 -0.1251 0.4434 0.077 Uiso 1 1 calc R . .
C7 C 0.6457(7) -0.0800(6) 0.6616(6) 0.0373(16) Uani 1 1 d . . .
H7 H 0.6198 -0.0545 0.7168 0.045 Uiso 1 1 calc R . .
C8 C 0.7841(8) -0.1528(7) 0.7703(6) 0.0449(19) Uani 1 1 d . . .
H8A H 0.8218 -0.2030 0.7494 0.054 Uiso 1 1 calc R . .
H8B H 0.7251 -0.1933 0.8019 0.054 Uiso 1 1 calc R . .
C9 C 0.8831(7) -0.0385(7) 0.8544(5) 0.0412(18) Uani 1 1 d . . .
H9A H 0.8456 0.0133 0.8712 0.049 Uiso 1 1 calc R . .
H9B H 0.9441 -0.0004 0.8235 0.049 Uiso 1 1 calc R . .
C10 C 0.9476(7) -0.0568(6) 0.9596(6) 0.0408(17) Uani 1 1 d . . .
H10A H 0.8876 -0.0898 0.9932 0.049 Uiso 1 1 calc R . .
H10B H 0.9802 -0.1128 0.9422 0.049 Uiso 1 1 calc R . .
C11 C 0.1185(7) 0.4064(7) 0.1705(7) 0.050(2) Uani 1 1 d . A .
H11 H 0.0423 0.3570 0.1714 0.060 Uiso 1 1 calc R . .
C12 C 0.2499(7) 0.5286(7) 0.1281(7) 0.0462(19) Uani 1 1 d . A .
H12 H 0.2888 0.5825 0.0955 0.055 Uiso 1 1 calc R . .
C13 C 0.4421(14) 0.5643(14) 0.2867(15) 0.059(4) Uani 0.566(10) 1 d PU A 1
H13A H 0.4931 0.6159 0.2551 0.070 Uiso 0.566(10) 1 calc PR A 1
H13B H 0.4450 0.6113 0.3538 0.070 Uiso 0.566(10) 1 calc PR A 1
C13' C 0.4403(18) 0.4997(18) 0.231(2) 0.059(4) Uani 0.434(10) 1 d PU A 2
H13C H 0.4362 0.4223 0.2057 0.070 Uiso 0.434(10) 1 calc PR A 2
H13D H 0.4889 0.5524 0.1987 0.070 Uiso 0.434(10) 1 calc PR A 2
C14 C 0.4855(14) 0.4754(15) 0.3083(15) 0.061(4) Uani 0.566(10) 1 d PU A 1
H14A H 0.4785 0.4260 0.2404 0.073 Uiso 0.566(10) 1 calc PR A 1
H14B H 0.4363 0.4261 0.3425 0.073 Uiso 0.566(10) 1 calc PR A 1
C14' C 0.4923(19) 0.547(2) 0.3564(19) 0.061(4) Uani 0.434(10) 1 d PU A 2
H14C H 0.4395 0.4977 0.3881 0.073 Uiso 0.434(10) 1 calc PR A 2
H14D H 0.5023 0.6268 0.3813 0.073 Uiso 0.434(10) 1 calc PR A 2
C15 C 0.6224(12) 0.5422(11) 0.3855(11) 0.096(4) Uani 1 1 d U . .
H15A H 0.6714 0.5926 0.3519 0.116 Uiso 1 1 calc R A 1
H15B H 0.6294 0.5905 0.4540 0.116 Uiso 1 1 calc R A 1
C16 C 0.6647(11) 0.4547(11) 0.4047(10) 0.091(4) Uani 1 1 d . A .
H16A H 0.6536 0.4062 0.3346 0.109 Uiso 1 1 calc R . .
H16B H 0.6124 0.4045 0.4362 0.109 Uiso 1 1 calc R . .
C17 C 0.7968(8) 0.5008(7) 0.4781(7) 0.054(2) Uani 1 1 d . . .
H17A H 0.8058 0.5366 0.5523 0.065 Uiso 1 1 calc R A .
H17B H 0.8492 0.5610 0.4544 0.065 Uiso 1 1 calc R . .
C18 C 0.8381(10) 0.4048(8) 0.4767(10) 0.073(3) Uani 1 1 d . A .
H18A H 0.8272 0.3680 0.4022 0.088 Uiso 1 1 calc R . .
H18B H 0.9255 0.4385 0.5202 0.088 Uiso 1 1 calc R . .
C19 C 0.7033(9) 0.2398(7) 0.6292(7) 0.067(3) Uani 1 1 d . . .
H19 H 0.6920 0.2289 0.6938 0.080 Uiso 1 1 calc R . .
C20 C 0.6884(8) 0.2064(7) 0.4694(7) 0.053(2) Uani 1 1 d . . .
H20 H 0.6659 0.1697 0.3953 0.064 Uiso 1 1 calc R . .
O1 O 0.1598(4) -0.3299(4) -0.0160(4) 0.0372(11) Uani 1 1 d . . .
O2 O 0.2341(4) -0.1529(4) 0.1620(4) 0.0377(11) Uani 1 1 d . . .
O3 O 0.5145(4) -0.0605(4) 0.3244(4) 0.0337(10) Uani 1 1 d . . .
O4 O 0.6410(4) -0.1665(4) 0.2519(4) 0.0380(11) Uani 1 1 d . . .
O5 O 0.5304(6) -0.2280(5) -0.1592(5) 0.0647(17) Uani 1 1 d . . .
O6 O 0.1187(6) -0.0332(6) -0.2083(5) 0.0692(19) Uani 1 1 d . . .
O7 O 0.1038(5) -0.2515(6) -0.2537(5) 0.0631(17) Uani 1 1 d . . .
O8 O 0.4086(4) -0.2157(4) 0.1139(3) 0.0292(10) Uani 1 1 d . . .
O9 O 0.2048(4) -0.1058(4) -0.0341(4) 0.0351(11) Uani 1 1 d . . .
O10 O 0.6075(4) -0.0910(5) 0.0604(4) 0.0410(12) Uani 1 1 d . . .
O11 O 0.6870(4) 0.0645(4) 0.2492(3) 0.0319(10) Uani 1 1 d . . .
O12 O 0.3535(4) -0.1796(4) -0.0892(4) 0.0376(11) Uani 1 1 d . . .
O13 O 0.5563(4) 0.0036(4) -0.1207(4) 0.0436(12) Uani 1 1 d . . .
O14 O 0.6202(15) 0.4544(15) 0.0728(13) 0.096(5) Uani 0.50 1 d P . .
H14E H 0.6087 0.4105 0.1138 0.143 Uiso 0.50 1 d PR . .
H14F H 0.6255 0.5207 0.1038 0.143 Uiso 0.50 1 d PR . .
O15 O 0.3451(19) 0.3256(14) 0.9576(12) 0.129(8) Uani 0.50 1 d P . .
H15C H 0.3952 0.3415 1.0217 0.194 Uiso 0.50 1 d PR . .
H15D H 0.3050 0.3667 0.9591 0.194 Uiso 0.50 1 d PR . .
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
O2 Mo1 O1 103.2(2) . . ?
O2 Mo1 O9 99.5(2) . . ?
O1 Mo1 O9 101.5(2) . . ?
O2 Mo1 O8 100.0(2) . . ?
O1 Mo1 O8 100.1(2) . . ?
O9 Mo1 O8 146.57(19) . . ?
O2 Mo1 O12 163.2(2) . . ?
O1 Mo1 O12 93.3(2) . . ?
O9 Mo1 O12 73.52(18) . . ?
O8 Mo1 O12 80.08(17) . . ?
O2 Mo1 O13 88.1(2) . 2_655 ?
O1 Mo1 O13 167.8(2) . 2_655 ?
O9 Mo1 O13 80.75(18) . 2_655 ?
O8 Mo1 O13 73.09(17) . 2_655 ?
O12 Mo1 O13 75.80(18) . 2_655 ?
O4 Mo2 O3 104.2(2) . . ?
O4 Mo2 O8 100.1(2) . . ?
O3 Mo2 O8 100.2(2) . . ?
O4 Mo2 O11 102.8(2) . . ?
O3 Mo2 O11 96.2(2) . . ?
O8 Mo2 O11 147.55(18) . . ?
O4 Mo2 O10 90.6(2) . . ?
O3 Mo2 O10 164.5(2) . . ?
O8 Mo2 O10 81.31(18) . . ?
O11 Mo2 O10 75.73(18) . . ?
O4 Mo2 O13 165.6(2) . 2_655 ?
O3 Mo2 O13 89.6(2) . 2_655 ?
O8 Mo2 O13 72.91(17) . 2_655 ?
O11 Mo2 O13 79.44(17) . 2_655 ?
O10 Mo2 O13 76.00(18) . 2_655 ?
O5 Mo3 O12 109.3(3) . . ?
O5 Mo3 O10 109.8(3) . . ?
O12 Mo3 O10 110.3(2) . . ?
O5 Mo3 O13 107.9(3) . . ?
O12 Mo3 O13 110.5(2) . . ?
O10 Mo3 O13 109.0(2) . . ?
O6 Mo4 O7 106.1(3) . . ?
O6 Mo4 O11 101.9(2) . 2_655 ?
O7 Mo4 O11 103.3(2) . 2_655 ?
O6 Mo4 O9 100.6(2) . . ?
O7 Mo4 O9 104.9(2) . . ?
O11 Mo4 O9 137.0(2) 2_655 . ?
O6 Mo4 O12 164.5(3) . . ?
O7 Mo4 O12 88.5(2) . . ?
O11 Mo4 O12 79.10(17) 2_655 . ?
O9 Mo4 O12 69.98(17) . . ?
N9 Cu1 N9 180.0 . 2_565 ?
N9 Cu1 N3 90.5(2) . . ?
N9 Cu1 N3 89.5(2) 2_565 . ?
N9 Cu1 N3 89.5(2) . 2_565 ?
N9 Cu1 N3 90.5(2) 2_565 2_565 ?
N3 Cu1 N3 180.00(19) . 2_565 ?
N9 Cu1 O1 89.91(19) . 2 ?
N9 Cu1 O1 90.09(19) 2_565 2 ?
N3 Cu1 O1 81.5(2) . 2 ?
N3 Cu1 O1 98.5(2) 2_565 2 ?
N9 Cu1 O1 90.09(19) . 1_565 ?
N9 Cu1 O1 89.91(19) 2_565 1_565 ?
N3 Cu1 O1 98.5(2) . 1_565 ?
N3 Cu1 O1 81.5(2) 2_565 1_565 ?
O1 Cu1 O1 180.0(2) 2 1_565 ?
N6 Cu2 N6 180.0(3) . 2_656 ?
N6 Cu2 N12 88.3(2) . 2_656 ?
N6 Cu2 N12 91.7(2) 2_656 2_656 ?
N6 Cu2 N12 91.7(2) . . ?
N6 Cu2 N12 88.3(2) 2_656 . ?
N12 Cu2 N12 180.0(5) 2_656 . ?
N6 Cu2 O3 90.08(18) . 2_656 ?
N6 Cu2 O3 89.92(18) 2_656 2_656 ?
N12 Cu2 O3 89.92(19) 2_656 2_656 ?
N12 Cu2 O3 90.08(19) . 2_656 ?
N6 Cu2 O3 89.92(18) . . ?
N6 Cu2 O3 90.08(18) 2_656 . ?
N12 Cu2 O3 90.08(19) 2_656 . ?
N12 Cu2 O3 89.92(19) . . ?
O3 Cu2 O3 180.0 2_656 . ?
C2 N1 N2 110.0(5) . . ?
C2 N1 C3 129.0(6) . . ?
N2 N1 C3 121.0(6) . . ?
C1 N2 N1 102.5(6) . . ?
C2 N3 C1 102.4(6) . . ?
C2 N3 Cu1 129.1(5) . . ?
C1 N3 Cu1 128.1(5) . . ?
C7 N4 N5 108.7(6) . . ?
C7 N4 C8 129.8(6) . . ?
N5 N4 C8 121.3(6) . . ?
C6 N5 N4 104.1(7) . . ?
C7 N6 C6 101.3(6) . . ?
C7 N6 Cu2 129.4(5) . . ?
C6 N6 Cu2 129.3(5) . . ?
C12 N7 N8 109.1(6) . . ?
C12 N7 C13 127.1(8) . . ?
N8 N7 C13 119.5(9) . . ?
C12 N7 C13' 127.5(11) . . ?
N8 N7 C13' 119.1(10) . . ?
C13 N7 C13' 37.5(9) . . ?
C11 N8 N7 103.1(6) . . ?
C12 N9 C11 103.1(6) . . ?
C12 N9 Cu1 127.2(5) . . ?
C11 N9 Cu1 129.6(5) . . ?
C20 N10 N11 109.1(6) . . ?
C20 N10 C18 129.8(8) . . ?
N11 N10 C18 121.1(7) . . ?
C19 N11 N10 102.2(7) . . ?
C20 N12 C19 102.4(7) . . ?
C20 N12 Cu2 129.3(5) . . ?
C19 N12 Cu2 127.5(6) . . ?
N2 C1 N3 114.9(7) . . ?
N3 C2 N1 110.2(6) . . ?
N1 C3 C4 113.6(7) . . ?
C3 C4 C5 111.4(7) . . ?
C5 C5 C4 115.1(9) 2_576 . ?
N5 C6 N6 113.8(7) . . ?
N4 C7 N6 112.1(6) . . ?
N4 C8 C9 110.5(6) . . ?
C8 C9 C10 112.4(6) . . ?
C10 C10 C9 112.2(8) 2_757 . ?
N8 C11 N9 114.3(7) . . ?
N9 C12 N7 110.4(7) . . ?
C14 C13 N7 105.8(12) . . ?
C14' C13' N7 100.9(16) . . ?
C13 C14 C15 107.1(13) . . ?
C13' C14' C15 102.1(17) . . ?
C16 C15 C14 106.7(11) . . ?
C16 C15 C14' 135.1(13) . . ?
C14 C15 C14' 36.6(9) . . ?
C15 C16 C17 115.6(10) . . ?
C16 C17 C18 111.3(9) . . ?
N10 C18 C17 112.2(7) . . ?
N11 C19 N12 114.6(8) . . ?
N12 C20 N10 111.7(7) . . ?
Mo1 O1 Cu1 144.8(3) . 1_545 ?
Mo2 O3 Cu2 167.0(3) . . ?
Mo2 O8 Mo1 121.3(2) . . ?
Mo4 O9 Mo1 125.2(2) . . ?
Mo3 O10 Mo2 130.4(2) . . ?
Mo4 O11 Mo2 126.4(2) 2_655 . ?
Mo3 O12 Mo1 129.0(2) . . ?
Mo3 O12 Mo4 127.0(2) . . ?
Mo1 O12 Mo4 87.23(15) . . ?
Mo3 O13 Mo1 134.2(3) . 2_655 ?
Mo3 O13 Mo2 132.3(2) . 2_655 ?
Mo1 O13 Mo2 88.88(16) 2_655 2_655 ?
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 O2 1.686(5) . ?
Mo1 O1 1.702(4) . ?
Mo1 O9 1.894(4) . ?
Mo1 O8 1.909(4) . ?
Mo1 O12 2.357(4) . ?
Mo1 O13 2.372(5) 2_655 ?
Mo2 O4 1.684(5) . ?
Mo2 O3 1.711(4) . ?
Mo2 O8 1.908(4) . ?
Mo2 O11 1.916(4) . ?
Mo2 O10 2.292(4) . ?
Mo2 O13 2.380(5) 2_655 ?
Mo3 O5 1.683(5) . ?
Mo3 O12 1.776(5) . ?
Mo3 O10 1.777(5) . ?
Mo3 O13 1.789(5) . ?
Mo4 O6 1.679(6) . ?
Mo4 O7 1.684(6) . ?
Mo4 O11 1.872(4) 2_655 ?
Mo4 O9 1.888(4) . ?
Mo4 O12 2.507(5) . ?
Cu1 N9 1.996(5) . ?
Cu1 N9 1.996(5) 2_565 ?
Cu1 N3 2.028(5) . ?
Cu1 N3 2.028(5) 2_565 ?
Cu1 O1 2.439(4) 2 ?
Cu1 O1 2.439(4) 1_565 ?
Cu2 N6 2.000(5) . ?
Cu2 N6 2.000(5) 2_656 ?
Cu2 N12 2.006(5) 2_656 ?
Cu2 N12 2.006(5) . ?
Cu2 O3 2.400(4) 2_656 ?
Cu2 O3 2.400(4) . ?
N1 C2 1.323(8) . ?
N1 N2 1.351(8) . ?
N1 C3 1.456(8) . ?
N2 C1 1.303(9) . ?
N3 C2 1.319(8) . ?
N3 C1 1.356(9) . ?
N4 C7 1.299(9) . ?
N4 N5 1.329(9) . ?
N4 C8 1.464(8) . ?
N5 C6 1.293(10) . ?
N6 C7 1.310(8) . ?
N6 C6 1.355(9) . ?
N7 C12 1.324(10) . ?
N7 N8 1.358(9) . ?
N7 C13 1.540(16) . ?
N7 C13' 1.57(2) . ?
N8 C11 1.297(11) . ?
N9 C12 1.311(9) . ?
N9 C11 1.350(9) . ?
N10 C20 1.304(9) . ?
N10 N11 1.329(10) . ?
N10 C18 1.463(10) . ?
N11 C19 1.315(11) . ?
N12 C20 1.292(9) . ?
N12 C19 1.318(9) . ?
C3 C4 1.497(11) . ?
C4 C5 1.517(10) . ?
C5 C5 1.488(14) 2_576 ?
C8 C9 1.515(10) . ?
C9 C10 1.522(9) . ?
C10 C10 1.518(15) 2_757 ?
C13 C14 1.47(2) . ?
C13' C14' 1.53(3) . ?
C14 C15 1.546(19) . ?
C14' C15 1.59(2) . ?
C15 C16 1.439(16) . ?
C16 C17 1.499(13) . ?
C17 C18 1.500(12) . ?
O1 Cu1 2.439(4) 1_545 ?
O11 Mo4 1.872(4) 2_655 ?
O13 Mo1 2.372(5) 2_655 ?
O13 Mo2 2.380(5) 2_655 ?
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
O14 H14E O5 0.85 2.62 3.396(16) 151.6 2_655
O14 H14F O15 0.85 2.21 2.81(2) 128.3 2_666
O15 H15C O14 0.85 2.46 3.00(3) 121.8 1_556
O15 H15D O14 0.85 2.30 2.81(2) 119.2 2_666
