#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:08:47 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/16/7041620.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_7041620
loop_
_publ_author_name
'Wang, Xiu-Li'
'Zhang, Rui'
'Wang, Xiang'
'Lin, Hong-Yan'
'Liu, Guo-Cheng'
'Zhang, Hui-Xiu'
_publ_section_title
;
 Three novel and various isopolymolybdate-based hybrids built from the
 carboxyl oxygen atoms of in situ ligands: substituent-tuned assembly,
 architectures and properties.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1965
_journal_page_last               1974
_journal_paper_doi               10.1039/c6dt04185j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C26 H20 Cu2 Mo8 N8 O31, 2(H2 O)'
_chemical_formula_sum            'C26 H23 Cu2 Mo8 N8 O33'
_chemical_formula_weight         1871.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-12-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2016-12-20 deposited with the CCDC.
2017-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                95.609(3)
_cell_angle_beta                 94.212(3)
_cell_angle_gamma                104.471(4)
_cell_formula_units_Z            2
_cell_length_a                   11.726(2)
_cell_length_b                   14.152(2)
_cell_length_c                   14.759(2)
_cell_measurement_reflns_used    2904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.389
_cell_volume                     2347.9(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.1167
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16580
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.397
_diffrn_reflns_theta_min         1.394
_exptl_absorpt_coefficient_mu    3.058
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.645
_exptl_crystal_description       block
_exptl_crystal_F_000             1786
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.452
_refine_diff_density_min         -2.714
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         11634
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0868P)²+0.0760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7476
_reflns_number_total             11634
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04185j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7041618--7041620.cif.'
_cod_database_code               7041620
_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.
;
_shelx_estimated_absorpt_t_max   0.657
_shelx_estimated_absorpt_t_min   0.594
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 C2, C3, C6, C11, C21, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C5, C7, C13, C17, C19, C20, O25, O28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, N4, N5, C16, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C2 \\sim C21 \\sim C3 \\sim C11 \\sim C6 \\sim C25: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C1 \\sim C5 \\sim C7 \\sim C13 \\sim C17 \\sim C19 \\sim C20 \\sim O25 \\sim
O28: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
N4 \\sim C4 \\sim C26 \\sim N5 \\sim C16: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(Cu1) = Uanis(Cu1A)
Uanis(O27A) = Uanis(O27)
4. Others
 Fixed Sof: Cu1(0.5) Cu1A(0.5) O27A(0.5) O27(0.5)
5.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C26(H26), C27(H27), C28(H28),
  C29(H29)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Mo0A Mo 0.37457(8) 0.39392(7) -0.17265(6) 0.0180(2) Uani 1 1 d . . . . .
C1 C 1.0031(9) -0.2407(7) 0.1161(7) 0.0152(16) Uani 1 1 d . U . . .
O1 O 0.5414(6) 0.4564(5) -0.0736(5) 0.0168(15) Uani 1 1 d . . . . .
O1W O 0.5752(11) 0.0030(9) 0.1584(8) 0.058(3) Uani 1 1 d . . . . .
H1WA H 0.5531 0.0547 0.1732 0.087 Uiso 1 1 d G . . A 1
H1WB H 0.6067 -0.0141 0.2057 0.087 Uiso 1 1 d G . . B 1
N1 N 0.7934(8) 0.0679(7) 0.0939(7) 0.027(2) Uani 1 1 d . . . . .
Cu2 Cu 0.82532(12) 0.39335(9) 0.70463(9) 0.0193(3) Uani 1 1 d . . . . .
Mo2 Mo 0.90534(8) 0.18173(7) 0.40763(6) 0.0174(2) Uani 1 1 d . . . . .
C2 C 0.4666(9) 0.7736(8) 0.5740(7) 0.0199(19) Uani 1 1 d . U . . .
H2 H 0.4260 0.8223 0.5753 0.024 Uiso 1 1 calc R . . . .
O2 O 0.2278(7) 0.3438(6) -0.2064(6) 0.034(2) Uani 1 1 d . . . . .
O2W O 0.3653(14) 0.0204(14) 0.2012(10) 0.090(5) Uani 1 1 d . . . . .
H2WA H 0.3385 -0.0214 0.2371 0.135 Uiso 1 1 d G . . . .
H2WB H 0.3670 0.0777 0.2256 0.135 Uiso 1 1 d G . . . .
N2 N 0.8886(8) -0.4743(6) -0.2293(6) 0.022(2) Uani 1 1 d . . . . .
Mo3 Mo 0.60710(8) 0.32160(7) -0.10620(6) 0.0186(2) Uani 1 1 d . . . . .
C3 C 0.5909(9) 0.6868(7) 0.4986(7) 0.0160(18) Uani 1 1 d . U . . .
H3 H 0.6347 0.6788 0.4497 0.019 Uiso 1 1 calc R . . . .
O3 O 1.2687(7) 0.1328(6) 0.3408(6) 0.0298(19) Uani 1 1 d . . . . .
O3W O 0.4511(13) 0.1046(9) 0.0175(9) 0.070(4) Uani 1 1 d . . . . .
H3WA H 0.4652 0.0902 -0.0372 0.106 Uiso 1 1 d G . . . .
H3WB H 0.4883 0.1638 0.0362 0.106 Uiso 1 1 d G . . . .
N3 N 0.5426(7) 0.8241(6) 0.4336(6) 0.0161(18) Uani 1 1 d . . . . .
Mo4 Mo 1.12281(8) 0.09078(7) 0.35279(6) 0.0157(2) Uani 1 1 d . . . . .
C4 C 0.7493(12) 0.4519(10) 0.5228(8) 0.033(2) Uani 1 1 d . U . . .
H4 H 0.7897 0.4153 0.4878 0.040 Uiso 1 1 calc R . . . .
O4 O 0.6701(8) 0.3667(6) -0.1991(5) 0.031(2) Uani 1 1 d . . . . .
N4 N 0.7369(9) 0.4481(7) 0.6133(6) 0.0240(18) Uani 1 1 d . U . . .
Mo5 Mo 1.06798(8) 0.09526(6) 0.58213(6) 0.01326(19) Uani 1 1 d . . . . .
C5 C 0.9919(9) -0.3048(7) 0.0371(7) 0.0154(17) Uani 1 1 d . U . . .
H5 H 1.0223 -0.3595 0.0365 0.019 Uiso 1 1 calc R . . . .
O5 O 0.8301(7) 0.1311(6) 0.3027(5) 0.0234(17) Uani 1 1 d . . . . .
N5 N 0.6473(8) 0.5535(7) 0.5645(6) 0.0217(18) Uani 1 1 d . U . . .
N6 N 0.5614(10) 0.8730(8) 0.3014(7) 0.036(3) Uani 1 1 d . . . . .
Mo6 Mo 0.71861(8) 0.37180(7) 0.10756(6) 0.0178(2) Uani 1 1 d . . . . .
C6 C 0.5176(9) 0.6382(8) 0.6382(7) 0.0192(19) Uani 1 1 d . U . . .
H6 H 0.5115 0.5964 0.6834 0.023 Uiso 1 1 calc R . . . .
O6 O 0.6775(7) 0.0825(6) 0.6405(6) 0.0296(19) Uani 1 1 d . . . . .
N7 N 0.8567(7) -0.0567(6) 0.0413(6) 0.0174(18) Uani 1 1 d . . . . .
Mo7 Mo 0.55639(8) 0.59483(7) -0.06185(6) 0.0158(2) Uani 1 1 d . . . . .
C7 C 1.0708(8) -0.2577(7) 0.2007(7) 0.0141(16) Uani 1 1 d . U . . .
O7 O 0.4326(7) 0.4220(6) -0.2720(5) 0.0285(19) Uani 1 1 d . . . . .
N8 N 0.9265(8) -0.3451(6) -0.1260(6) 0.0178(18) Uani 1 1 d . . . . .
Mo8 Mo 0.80429(8) 0.15149(6) 0.60801(6) 0.01439(19) Uani 1 1 d . . . . .
C8 C 0.6067(10) 0.2733(9) 0.2770(8) 0.028(3) Uani 1 1 d . . . . .
O8 O 0.4661(6) 0.6899(5) -0.0323(5) 0.0197(16) Uani 1 1 d . . . . .
C9 C 0.9299(11) -0.3915(9) -0.2716(8) 0.031(3) Uani 1 1 d . . . . .
H9 H 0.9406 -0.3909 -0.3334 0.037 Uiso 1 1 calc R . . . .
O9 O 0.4424(7) 0.2848(5) -0.1548(5) 0.0206(16) Uani 1 1 d . . . . .
C10 C 0.6024(11) 0.9557(9) 0.3645(8) 0.028(3) Uani 1 1 d . . . . .
H10 H 0.6330 1.0198 0.3521 0.034 Uiso 1 1 calc R . . . .
O10 O 0.3777(6) 0.5288(5) -0.1226(5) 0.0185(15) Uani 1 1 d . . . . .
C11 C 0.5831(9) 0.6261(8) 0.5657(7) 0.0185(19) Uani 1 1 d . U . . .
O11 O 0.8916(6) 0.0420(5) 0.6148(5) 0.0182(15) Uani 1 1 d . . . . .
C12 C 0.7990(10) 0.0700(9) 0.0036(9) 0.029(3) Uani 1 1 d . . . . .
H12 H 0.7792 0.1171 -0.0296 0.035 Uiso 1 1 calc R . . . .
O12 O 0.7404(7) 0.3913(6) -0.0123(5) 0.0226(17) Uani 1 1 d . . . . .
C13 C 0.9015(9) -0.1415(7) 0.0395(7) 0.0160(18) Uani 1 1 d . U . . .
O13 O 0.6328(7) 0.3431(6) 0.2292(5) 0.0270(19) Uani 1 1 d . . . . .
C14 C 0.8270(11) -0.0098(9) 0.1141(9) 0.033(3) Uani 1 1 d . . . . .
H14 H 0.8296 -0.0294 0.1724 0.039 Uiso 1 1 calc R . . . .
O14 O 0.6688(6) 0.6324(5) 0.0252(5) 0.0220(16) Uani 1 1 d . . . . .
C15 C 0.8863(9) -0.4457(7) -0.1417(7) 0.018(2) Uani 1 1 d . . . . .
H15 H 0.8615 -0.4870 -0.0978 0.021 Uiso 1 1 calc R . . . .
O15 O 0.6193(7) 0.6314(6) -0.1553(5) 0.0292(19) Uani 1 1 d . . . . .
C16 C 0.6751(10) 0.5099(8) 0.6355(7) 0.022(2) Uani 1 1 d . U . . .
H16 H 0.6530 0.5221 0.6939 0.026 Uiso 1 1 calc R . . . .
O16 O 0.7776(6) 0.1256(5) 0.4819(5) 0.0155(15) Uani 1 1 d . . . . .
C17 C 0.9589(9) -0.1595(8) 0.1182(7) 0.0167(18) Uani 1 1 d . U . . .
H17 H 0.9676 -0.1171 0.1720 0.020 Uiso 1 1 calc R . . . .
O17 O 1.1786(6) 0.1273(6) 0.5090(5) 0.0190(16) Uani 1 1 d . . . . .
C18 C 0.5291(12) 0.7943(9) 0.3446(8) 0.031(3) Uani 1 1 d . . . . .
H18 H 0.5018 0.7297 0.3173 0.038 Uiso 1 1 calc R . . . .
O18 O 0.9593(6) 0.0446(5) 0.4311(5) 0.0146(14) Uani 1 1 d . . . . .
C19 C 0.9343(9) -0.2854(7) -0.0407(7) 0.0159(18) Uani 1 1 d . U . . .
O19 O 1.0671(6) 0.2064(5) 0.3818(5) 0.0210(16) Uani 1 1 d . . . . .
C20 C 0.8863(9) -0.2054(7) -0.0407(7) 0.0165(18) Uani 1 1 d . U . . .
H20 H 0.8449 -0.1947 -0.0933 0.020 Uiso 1 1 calc R . . . .
O20 O 0.6265(8) 0.2065(6) -0.1088(6) 0.036(2) Uani 1 1 d . . . . .
C21 C 0.5320(9) 0.7604(8) 0.5051(7) 0.0175(18) Uani 1 1 d . U . . .
O21 O 0.9884(6) 0.2020(5) 0.5596(5) 0.0164(15) Uani 1 1 d . . . . .
O22 O 0.8426(7) 0.4463(6) 0.1652(6) 0.035(2) Uani 1 1 d . . . . .
O23 O 1.1390(7) 0.1318(6) 0.6873(5) 0.0252(18) Uani 1 1 d . . . . .
O24 O 1.0594(7) 0.0601(6) 0.2442(5) 0.0274(19) Uani 1 1 d . . . . .
O25 O 1.0908(7) -0.3397(5) 0.2028(5) 0.0239(16) Uani 1 1 d . U . . .
C25 C 0.4608(10) 0.7136(8) 0.6428(8) 0.022(2) Uani 1 1 d . U . . .
C26 C 0.6946(11) 0.5164(9) 0.4919(8) 0.031(2) Uani 1 1 d . U . . .
H26 H 0.6898 0.5328 0.4325 0.037 Uiso 1 1 calc R . . . .
O26 O 0.7909(8) 0.2713(6) 0.6228(5) 0.0285(19) Uani 1 1 d . . . . .
C27 C 0.5894(10) 0.9257(8) 0.4465(8) 0.023(2) Uani 1 1 d . . . . .
H27 H 0.6082 0.9654 0.5024 0.028 Uiso 1 1 calc R . . . .
C28 C 0.8376(10) -0.0063(9) -0.0317(8) 0.026(3) Uani 1 1 d . . . . .
H28 H 0.8491 -0.0218 -0.0925 0.031 Uiso 1 1 calc R . . . .
O28 O 1.1011(7) -0.1842(5) 0.2616(5) 0.0232(16) Uani 1 1 d . U . . .
C29 C 0.9525(11) -0.3109(8) -0.2086(7) 0.027(3) Uani 1 1 d . . . . .
H29 H 0.9800 -0.2457 -0.2189 0.033 Uiso 1 1 calc R . . . .
O29 O 0.8944(8) 0.2988(6) 0.4216(6) 0.032(2) Uani 1 1 d . . . . .
O30 O 0.7368(8) 0.2526(6) 0.1085(5) 0.030(2) Uani 1 1 d . . . . .
Cu1 Cu 0.7398(4) 0.1533(3) 0.1904(3) 0.0309(9) Uani 0.5 1 d . . P C 1
Cu1A Cu 0.6925(4) 0.1315(3) 0.1577(3) 0.0309(9) Uani 0.5 1 d . . P C 2
O27A O 0.607(2) 0.182(2) 0.250(2) 0.035(6) Uani 0.5 1 d . . P C 2
O27 O 0.653(2) 0.204(2) 0.277(2) 0.035(6) Uani 0.5 1 d . . P C 1
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'
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
O1 Mo0A O14 70.5(3) . 2_665
O2 Mo0A O1 157.5(3) . .
O2 Mo0A O9 106.2(4) . .
O2 Mo0A O10 102.4(4) . .
O2 Mo0A O14 87.2(3) . 2_665
O7 Mo0A O1 98.8(3) . .
O7 Mo0A O2 103.4(4) . .
O7 Mo0A O9 97.6(3) . .
O7 Mo0A O10 97.1(3) . .
O7 Mo0A O14 169.4(3) . 2_665
O9 Mo0A O1 73.8(3) . .
O9 Mo0A O10 143.6(3) . .
O9 Mo0A O14 79.2(3) . 2_665
O10 Mo0A O1 71.1(3) . .
O10 Mo0A O14 80.3(3) . 2_665
C5 C1 C7 119.0(8) . .
C17 C1 C5 121.8(9) . .
C17 C1 C7 119.1(9) . .
Mo0A O1 Mo7 94.2(2) . 2_665
Mo3 O1 Mo0A 92.0(3) . .
Mo3 O1 Mo7 97.1(2) . 2_665
Mo7 O1 Mo0A 103.2(3) . .
Mo7 O1 Mo3 153.6(4) . .
Mo7 O1 Mo7 103.1(3) . 2_665
C12 N1 Cu1 132.7(7) . .
C12 N1 Cu1A 121.0(7) . .
C14 N1 C12 106.4(10) . .
C14 N1 Cu1 120.8(8) . .
C14 N1 Cu1A 127.4(8) . .
N2 Cu2 O4 89.0(4) 1_566 1_556
N2 Cu2 N4 89.5(4) 1_566 .
N4 Cu2 O4 93.6(3) . 1_556
O25 Cu2 N2 90.0(3) 2_756 1_566
O25 Cu2 O4 84.8(3) 2_756 1_556
O25 Cu2 N4 178.3(4) 2_756 .
O26 Cu2 N2 167.4(4) . 1_566
O26 Cu2 O4 103.5(3) . 1_556
O26 Cu2 N4 89.0(3) . .
O26 Cu2 O25 91.8(3) . 2_756
O5 Mo2 O16 96.7(3) . .
O5 Mo2 O18 92.9(3) . .
O5 Mo2 O19 102.2(3) . .
O5 Mo2 O21 162.9(3) . .
O16 Mo2 O18 82.2(3) . .
O16 Mo2 O21 72.6(3) . .
O18 Mo2 O21 72.8(2) . .
O19 Mo2 O16 150.6(3) . .
O19 Mo2 O18 74.5(3) . .
O19 Mo2 O21 83.3(3) . .
O29 Mo2 O5 105.8(4) . .
O29 Mo2 O16 97.5(3) . .
O29 Mo2 O18 161.2(4) . .
O29 Mo2 O19 98.8(4) . .
O29 Mo2 O21 89.2(3) . .
C21 C2 C25 118.9(9) . .
C9 N2 Cu2 123.8(8) . 1_544
C15 N2 Cu2 127.9(7) . 1_544
C15 N2 C9 107.8(9) . .
O1 Mo3 O8 73.2(2) . 2_665
O4 Mo3 O1 91.8(3) . .
O4 Mo3 O8 162.9(3) . 2_665
O4 Mo3 O9 99.6(4) . .
O4 Mo3 O12 97.1(4) . .
O9 Mo3 O1 74.6(3) . .
O9 Mo3 O8 84.5(3) . 2_665
O9 Mo3 O12 152.7(3) . .
O12 Mo3 O1 83.5(3) . .
O12 Mo3 O8 73.6(3) . 2_665
O20 Mo3 O1 162.7(3) . .
O20 Mo3 O4 104.9(4) . .
O20 Mo3 O8 90.9(3) . 2_665
O20 Mo3 O9 97.5(4) . .
O20 Mo3 O12 98.8(4) . .
C11 C3 C21 118.5(9) . .
C18 N3 C21 125.3(9) . .
C18 N3 C27 108.3(9) . .
C27 N3 C21 125.5(9) . .
O3 Mo4 O11 103.7(3) . 2_756
O3 Mo4 O17 85.7(3) . .
O3 Mo4 O18 156.0(3) . .
O3 Mo4 O19 105.7(4) . .
O11 Mo4 O17 80.4(3) 2_756 .
O11 Mo4 O18 70.5(3) 2_756 .
O18 Mo4 O17 70.5(2) . .
O19 Mo4 O11 141.9(3) . 2_756
O19 Mo4 O17 78.2(3) . .
O19 Mo4 O18 72.8(3) . .
O24 Mo4 O3 103.7(4) . .
O24 Mo4 O11 98.0(3) . 2_756
O24 Mo4 O17 170.6(3) . .
O24 Mo4 O18 100.2(3) . .
O24 Mo4 O19 98.1(3) . .
C26 C4 N4 109.4(10) . .
Mo3 O4 Cu2 152.0(4) . 1_554
C4 N4 Cu2 129.3(7) . .
C16 N4 Cu2 123.0(7) . .
C16 N4 C4 105.7(9) . .
O11 Mo5 O18 78.1(3) . .
O17 Mo5 O11 155.3(3) . .
O17 Mo5 O18 100.9(3) . 2_756
O17 Mo5 O18 77.3(3) . .
O17 Mo5 O21 96.9(3) . .
O18 Mo5 O11 75.2(3) 2_756 .
O18 Mo5 O18 76.9(3) 2_756 .
O18 Mo5 O21 142.1(3) 2_756 .
O21 Mo5 O11 74.7(3) . .
O21 Mo5 O18 74.7(3) . .
O23 Mo5 O11 100.4(3) . .
O23 Mo5 O17 104.2(4) . .
O23 Mo5 O18 178.0(3) . .
O23 Mo5 O18 104.1(3) . 2_756
O23 Mo5 O21 103.6(3) . .
C19 C5 C1 118.1(9) . .
Mo2 O5 Cu1 146.5(5) . .
C16 N5 C11 126.0(9) . .
C16 N5 C26 106.7(9) . .
C26 N5 C11 127.3(9) . .
C18 N6 C10 109.6(10) . .
O10 Mo6 O8 69.6(3) 2_665 2_665
O10 Mo6 O13 74.9(3) 2_665 .
O12 Mo6 O8 76.3(3) . 2_665
O12 Mo6 O10 93.4(3) . 2_665
O12 Mo6 O13 160.7(3) . .
O13 Mo6 O8 85.1(3) . 2_665
O22 Mo6 O8 164.1(3) . 2_665
O22 Mo6 O10 94.7(4) . 2_665
O22 Mo6 O12 102.7(4) . .
O22 Mo6 O13 93.7(4) . .
O22 Mo6 O30 105.2(4) . .
O30 Mo6 O8 90.5(4) . 2_665
O30 Mo6 O10 152.2(3) . 2_665
O30 Mo6 O12 100.8(3) . .
O30 Mo6 O13 84.5(3) . .
C11 C6 C25 119.4(9) . .
C14 N7 C13 126.3(9) . .
C14 N7 C28 106.6(9) . .
C28 N7 C13 127.1(9) . .
O1 Mo7 O1 76.9(3) . 2_665
O1 Mo7 O8 140.9(3) . .
O1 Mo7 O10 75.1(3) . .
O8 Mo7 O1 74.7(3) . 2_665
O8 Mo7 O10 73.6(3) . .
O10 Mo7 O1 79.2(2) . 2_665
O14 Mo7 O1 99.4(3) . .
O14 Mo7 O1 76.7(3) . 2_665
O14 Mo7 O8 99.6(3) . .
O14 Mo7 O10 155.9(3) . .
O15 Mo7 O1 104.2(4) . .
O15 Mo7 O1 178.0(3) . 2_665
O15 Mo7 O8 103.6(3) . .
O15 Mo7 O10 99.4(3) . .
O15 Mo7 O14 104.6(4) . .
O25 C7 C1 117.7(9) . .
O25 C7 O28 128.2(9) . .
O28 C7 C1 114.1(8) . .
C15 N8 C19 126.5(9) . .
C15 N8 C29 107.8(9) . .
C29 N8 C19 125.6(9) . .
O6 Mo8 O11 93.8(3) . .
O6 Mo8 O16 101.7(4) . .
O6 Mo8 O21 163.5(3) . .
O6 Mo8 O26 104.9(4) . .
O6 Mo8 O28 96.5(4) . 2_756
O11 Mo8 O21 70.1(3) . .
O11 Mo8 O28 75.9(3) . 2_756
O16 Mo8 O11 91.5(3) . .
O16 Mo8 O21 75.9(3) . .
O16 Mo8 O28 158.6(3) . 2_756
O26 Mo8 O11 155.4(3) . .
O26 Mo8 O16 100.1(3) . .
O26 Mo8 O21 91.6(3) . .
O26 Mo8 O28 86.0(3) . 2_756
O28 Mo8 O21 83.4(3) 2_756 .
O13 C8 C25 118.0(10) . 2_666
O13 C8 O27A 124.4(19) . .
O27A C8 C25 115.3(19) . 2_666
O27 C8 O13 125.6(19) . .
O27 C8 C25 114(2) . 2_666
Mo3 O8 Mo6 91.4(3) 2_665 2_665
Mo7 O8 Mo3 113.2(3) . 2_665
Mo7 O8 Mo6 107.0(3) . 2_665
C29 C9 N2 109.1(10) . .
Mo3 O9 Mo0A 115.0(4) . .
C27 C10 N6 106.5(11) . .
Mo0A O10 Mo6 144.9(4) . 2_665
Mo0A O10 Mo7 105.9(3) . .
Mo6 O10 Mo7 109.2(3) 2_665 .
C3 C11 N5 120.3(9) . .
C3 C11 C6 120.5(9) . .
C6 C11 N5 119.2(9) . .
Mo4 O11 Mo5 106.7(3) 2_756 .
Mo4 O11 Mo8 143.8(4) 2_756 .
Mo8 O11 Mo5 109.3(3) . .
N1 C12 C28 109.9(10) . .
Mo6 O12 Mo3 116.5(4) . .
C17 C13 N7 119.2(9) . .
C17 C13 C20 120.7(9) . .
C20 C13 N7 120.1(9) . .
C8 O13 Mo6 137.4(7) . .
N1 C14 N7 111.5(10) . .
Mo7 O14 Mo0A 118.5(4) . 2_665
N2 C15 N8 109.1(9) . .
N4 C16 N5 111.6(10) . .
Mo8 O16 Mo2 118.9(4) . .
C1 C17 C13 119.1(10) . .
Mo5 O17 Mo4 117.3(4) . .
N6 C18 N3 107.9(11) . .
Mo2 O18 Mo4 91.5(2) . .
Mo2 O18 Mo5 100.1(3) . .
Mo4 O18 Mo5 95.0(2) . .
Mo5 O18 Mo2 152.0(4) 2_756 .
Mo5 O18 Mo4 101.7(3) 2_756 .
Mo5 O18 Mo5 103.1(3) 2_756 .
C5 C19 N8 120.8(9) . .
C5 C19 C20 121.7(10) . .
C20 C19 N8 117.4(9) . .
Mo2 O19 Mo4 115.3(4) . .
C19 C20 C13 118.5(9) . .
C2 C21 C3 122.6(9) . .
C2 C21 N3 120.0(9) . .
C3 C21 N3 117.4(9) . .
Mo5 O21 Mo2 110.8(3) . .
Mo5 O21 Mo8 105.3(3) . .
Mo8 O21 Mo2 90.7(2) . .
C7 O25 Cu2 131.9(7) . 2_756
C2 C25 C6 120.1(10) . .
C2 C25 C8 121.6(9) . 2_666
C6 C25 C8 118.3(9) . 2_666
C4 C26 N5 106.5(10) . .
Mo8 O26 Cu2 146.0(4) . .
C10 C27 N3 107.6(10) . .
C12 C28 N7 105.6(10) . .
C7 O28 Mo8 136.2(6) . 2_756
C9 C29 N8 106.2(10) . .
Mo6 O30 Cu1 141.4(5) . .
Mo6 O30 Cu1A 146.6(5) . .
O5 Cu1 N1 100.9(4) . .
O30 Cu1 N1 91.8(4) . .
O30 Cu1 O5 141.1(4) . .
O27 Cu1 N1 164.5(9) . .
O27 Cu1 O5 82.4(10) . .
O27 Cu1 O30 95.0(11) . .
N1 Cu1A O1W 90.5(5) . .
N1 Cu1A O27A 164.6(11) . .
O30 Cu1A O1W 148.7(5) . .
O30 Cu1A N1 97.0(4) . .
O30 Cu1A O27A 93.7(11) . .
O27A Cu1A O1W 86.0(10) . .
C8 O27A Cu1A 130(2) . .
C8 O27 Cu1 131(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo0A O1 2.282(7) .
Mo0A O2 1.705(8) .
Mo0A O7 1.701(8) .
Mo0A O9 1.936(7) .
Mo0A O10 1.969(7) .
Mo0A O14 2.314(7) 2_665
C1 C5 1.382(14) .
C1 C7 1.502(13) .
C1 C17 1.374(13) .
O1 Mo3 2.252(7) .
O1 Mo7 1.913(7) .
O1 Mo7 2.458(7) 2_665
O1W Cu1A 1.989(13) .
N1 C12 1.342(15) .
N1 C14 1.310(13) .
N1 Cu1 2.015(10) .
N1 Cu1A 1.904(10) .
Cu2 N2 1.962(9) 1_566
Cu2 O4 2.369(8) 1_556
Cu2 N4 1.973(9) .
Cu2 O25 1.946(7) 2_756
Cu2 O26 1.943(8) .
Mo2 O5 1.719(8) .
Mo2 O16 1.974(7) .
Mo2 O18 2.236(6) .
Mo2 O19 1.915(7) .
Mo2 O21 2.340(7) .
Mo2 O29 1.688(8) .
C2 C21 1.344(14) .
C2 C25 1.381(14) .
N2 Cu2 1.962(9) 1_544
N2 C9 1.379(14) .
N2 C15 1.321(13) .
Mo3 O4 1.708(7) .
Mo3 O8 2.279(7) 2_665
Mo3 O9 1.933(8) .
Mo3 O12 1.995(8) .
Mo3 O20 1.698(8) .
C3 C11 1.366(13) .
C3 C21 1.386(13) .
O3 Mo4 1.694(8) .
N3 C18 1.326(14) .
N3 C21 1.446(12) .
N3 C27 1.394(14) .
Mo4 O11 1.954(7) 2_756
Mo4 O17 2.321(7) .
Mo4 O18 2.299(7) .
Mo4 O19 1.930(7) .
Mo4 O24 1.684(8) .
C4 N4 1.359(14) .
C4 C26 1.335(15) .
O4 Cu2 2.369(8) 1_554
N4 C16 1.302(13) .
Mo5 O11 2.125(7) .
Mo5 O17 1.750(7) .
Mo5 O18 2.433(7) .
Mo5 O18 1.912(7) 2_756
Mo5 O21 2.005(7) .
Mo5 O23 1.677(8) .
C5 C19 1.375(13) .
O5 Cu1 1.994(8) .
N5 C11 1.418(12) .
N5 C16 1.327(12) .
N5 C26 1.361(13) .
N6 C10 1.382(16) .
N6 C18 1.324(15) .
Mo6 O8 2.281(7) 2_665
Mo6 O10 2.018(7) 2_665
Mo6 O12 1.842(7) .
Mo6 O13 2.146(7) .
Mo6 O22 1.681(9) .
Mo6 O30 1.754(7) .
C6 C11 1.384(14) .
C6 C25 1.391(14) .
O6 Mo8 1.693(8) .
N7 C13 1.423(12) .
N7 C14 1.322(14) .
N7 C28 1.385(13) .
Mo7 O1 2.458(7) 2_665
Mo7 O8 1.946(7) .
Mo7 O10 2.156(7) .
Mo7 O14 1.714(8) .
Mo7 O15 1.678(7) .
C7 O25 1.243(11) .
C7 O28 1.266(12) .
N8 C15 1.373(13) .
N8 C19 1.430(13) .
N8 C29 1.382(13) .
Mo8 O11 2.065(7) .
Mo8 O16 1.849(7) .
Mo8 O21 2.289(7) .
Mo8 O26 1.736(7) .
Mo8 O28 2.099(7) 2_756
C8 O13 1.258(13) .
C8 C25 1.494(14) 2_666
C8 O27A 1.32(4) .
C8 O27 1.23(4) .
O8 Mo3 2.279(7) 2_665
O8 Mo6 2.281(7) 2_665
C9 C29 1.357(16) .
C10 C27 1.327(15) .
O10 Mo6 2.018(7) 2_665
O11 Mo4 1.954(7) 2_756
C12 C28 1.345(15) .
C13 C17 1.376(13) .
C13 C20 1.390(14) .
O14 Mo0A 2.315(7) 2_665
O18 Mo5 1.912(7) 2_756
C19 C20 1.384(13) .
O25 Cu2 1.946(7) 2_756
C25 C8 1.494(14) 2_666
O28 Mo8 2.099(7) 2_756
O30 Cu1 1.946(8) .
O30 Cu1A 1.894(9) .
Cu1 O27 1.89(4) .
Cu1A O27A 1.93(4) .
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
O2W H2WA O6 0.85 2.08 2.882(17) 157.4 2_656
O3W H3WA O1W 0.85 2.07 2.832(19) 149.8 2_655
O3W H3WB O8 0.85 2.01 2.807(14) 155.2 2_665
