#------------------------------------------------------------------------------
#$Date: 2016-11-16 09:10:42 +0200 (Wed, 16 Nov 2016) $
#$Revision: 188512 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/71/7227118.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_7227118
loop_
_publ_author_name
'Wang, Xiuli'
'Sun, Junjun'
'Lin, Hongyan'
'Chang, Zhihan'
'Liu, Guocheng'
'Wang, Xiang'
_publ_section_title
;
 pH-tuned diverse structures and properties: Two Anderson-type
 polyoxometalate-based metal-organic complexes for selective
 photocatalysis and adsorption of organic dyes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA22836D
_journal_year                    2016
_chemical_formula_sum            'C28 H58 Cr2 Cu5 Mo12 N8 O64'
_chemical_formula_weight         3103.80
_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
_audit_update_record
;
2016-09-12 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                71.3780(10)
_cell_angle_beta                 85.0200(10)
_cell_angle_gamma                62.0560(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1850(5)
_cell_length_b                   12.6930(5)
_cell_length_c                   14.1440(6)
_cell_measurement_reflns_used    6563
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3045
_cell_measurement_theta_min      2.3427
_cell_volume                     1826.17(13)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13590
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    3.814
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1481
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.820
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0258
_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)+(0.0311P)²+2.1908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                7774
_reflns_number_total             9071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra22836d2.cif
_cod_data_source_block           4
_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/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7227118
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
Mo1 Mo -0.77994(3) 0.55118(3) 0.56275(2) 0.01432(6) Uani 1 1 d .
Cu1 Cu 0.0000 0.0000 1.0000 0.02216(14) Uani 1 2 d S
N1 N 0.1797(3) -0.0525(3) 0.9954(2) 0.0255(7) Uani 1 1 d .
O1 O -0.0173(2) 0.0308(2) 0.82332(18) 0.0210(5) Uani 1 1 d .
C1 C 0.5838(3) -0.5493(3) 1.2433(3) 0.0213(7) Uani 1 1 d .
H1A H 0.5567 -0.5158 1.2956 0.032 Uiso 1 1 calc R
Cr1 Cr -1.0000 0.5000 0.5000 0.00990(13) Uani 1 2 d S
O1W O -0.0355(3) 0.1790(3) 0.9748(2) 0.0345(7) Uani 1 1 d .
H1WA H -0.0504 0.2365 0.9999 0.041 Uiso 1 1 d R
H1WB H -0.0489 0.2125 0.9117 0.041 Uiso 1 1 d R
Mo2 Mo 0.00426(3) -0.06094(3) 0.75064(2) 0.01341(6) Uani 1 1 d .
N2 N 0.6347(3) -0.1723(4) 0.9346(3) 0.0339(8) Uani 1 1 d .
H2B H 0.5963 -0.1447 0.8768 0.041 Uiso 1 1 calc R
O2 O -0.6218(2) 0.4733(2) 0.5558(2) 0.0227(5) Uani 1 1 d .
C2 C -0.3969(4) 0.3090(4) 0.1677(3) 0.0238(8) Uani 1 1 d .
H2A H -0.4067 0.2403 0.1685 0.029 Uiso 1 1 calc R
Cu2 Cu -0.49256(4) 0.23982(4) 0.57792(3) 0.02322(10) Uani 1 1 d .
O2W O -0.5869(3) 0.2059(3) 0.6940(2) 0.0349(7) Uani 1 1 d .
H2WA H -0.6599 0.2263 0.6737 0.042 Uiso 1 1 d R
H2WB H -0.5896 0.2090 0.7534 0.042 Uiso 1 1 d R
Cr2 Cr 0.0000 0.0000 0.5000 0.01065(14) Uani 1 2 d S
Mo3 Mo -0.20849(3) -0.07506(3) 0.62782(2) 0.01364(6) Uani 1 1 d .
N3 N 0.7995(3) -0.4389(4) 1.0168(2) 0.0318(8) Uani 1 1 d .
H3B H 0.8284 -0.4643 1.0777 0.038 Uiso 1 1 calc R
O3 O -0.6678(2) 0.5031(2) 0.3257(2) 0.0243(6) Uani 1 1 d .
C3 C -0.3456(4) 0.3601(4) 0.0867(3) 0.0272(8) Uani 1 1 d .
H3A H -0.3247 0.3286 0.0331 0.041 Uiso 1 1 calc R
Cu3 Cu -0.51559(4) 0.28644(4) 0.36092(3) 0.01757(9) Uani 1 1 d .
O3W O -0.3693(3) 0.2395(3) 0.6681(2) 0.0322(7) Uani 1 1 d .
H3WA H -0.3077 0.1665 0.6904 0.039 Uiso 1 1 d R
H3WB H -0.3386 0.2770 0.6173 0.039 Uiso 1 1 d R
Mo4 Mo -0.82668(3) 0.58101(3) 0.32608(2) 0.01456(6) Uani 1 1 d .
O4 O -0.3660(2) 0.0232(2) 0.61029(19) 0.0234(5) Uani 1 1 d .
N4 N -0.4334(3) 0.3536(3) 0.2449(2) 0.0183(6) Uani 1 1 d .
C4 C 0.2290(4) -0.0038(4) 0.9158(3) 0.0282(9) Uani 1 1 d .
H4A H 0.1773 0.0560 0.8593 0.034 Uiso 1 1 calc R
O4W O -0.6190(2) 0.2784(2) 0.2646(2) 0.0258(6) Uani 1 1 d .
H4WA H -0.6803 0.2626 0.2760 0.031 Uiso 1 1 d R
H4WB H -0.6412 0.3447 0.2146 0.031 Uiso 1 1 d R
Mo5 Mo -0.20814(3) -0.02336(3) 0.38254(2) 0.01319(6) Uani 1 1 d .
O5 O -0.4093(2) 0.2794(2) 0.46109(18) 0.0207(5) Uani 1 1 d .
H55 H -0.3891 0.3378 0.4494 0.025 Uiso 1 1 d R
C5 C 0.3565(4) -0.0411(4) 0.9162(3) 0.0308(9) Uani 1 1 d .
H5A H 0.3900 -0.0083 0.8598 0.037 Uiso 1 1 calc R
Mo6 Mo -0.95244(3) 0.46644(3) 0.73762(2) 0.01635(7) Uani 1 1 d .
O6 O -0.6040(2) 0.2437(2) 0.48135(19) 0.0215(5) Uani 1 1 d .
H34 H -0.6734 0.3229 0.4421 0.026 Uiso 1 1 d R
C6 C 0.4324(4) -0.1274(4) 1.0016(3) 0.0256(8) Uani 1 1 d .
O7 O 0.0015(2) -0.0863(2) 0.40417(16) 0.0126(4) Uani 1 1 d .
C7 C 0.3801(4) -0.1755(4) 1.0824(3) 0.0316(9) Uani 1 1 d .
H7A H 0.4294 -0.2327 1.1408 0.038 Uiso 1 1 calc R
C8 C 0.2551(4) -0.1393(4) 1.0772(3) 0.0317(9) Uani 1 1 d .
H8A H 0.2215 -0.1756 1.1314 0.038 Uiso 1 1 calc R
O8 O -0.8346(2) 0.6623(2) 0.42607(18) 0.0180(5) Uani 1 1 d .
O9 O -0.1771(2) -0.1420(2) 0.51705(17) 0.0161(5) Uani 1 1 d .
C9 C 0.5696(4) -0.1689(4) 1.0150(3) 0.0280(8) Uani 1 1 d .
O10 O -0.1819(2) 0.0652(2) 0.48960(16) 0.0131(4) Uani 1 1 d .
C10 C 0.7696(4) -0.2219(4) 0.9418(3) 0.0322(9) Uani 1 1 d .
H10A H 0.7946 -0.2171 1.0030 0.039 Uiso 1 1 calc R
H10B H 0.7927 -0.1699 0.8860 0.039 Uiso 1 1 calc R
O11 O -0.1702(2) 0.0080(2) 0.70539(17) 0.0164(5) Uani 1 1 d .
C11 C 0.8383(4) -0.3557(4) 0.9415(3) 0.0323(9) Uani 1 1 d .
H11A H 0.8246 -0.3582 0.8759 0.039 Uiso 1 1 calc R
H11B H 0.9269 -0.3865 0.9536 0.039 Uiso 1 1 calc R
C12 C 0.7225(4) -0.4778(4) 0.9974(3) 0.0282(9) Uani 1 1 d .
O12 O -0.8039(2) 0.6654(2) 0.6129(2) 0.0235(6) Uani 1 1 d .
O13 O -0.1914(2) -0.2091(2) 0.71663(18) 0.0240(6) Uani 1 1 d .
C13 C 0.6743(3) -0.5415(4) 1.0866(3) 0.0233(8) Uani 1 1 d .
O14 O 0.0315(2) -0.2017(2) 0.83629(18) 0.0218(5) Uani 1 1 d .
C14 C 0.6399(4) -0.4967(4) 1.1678(3) 0.0244(8) Uani 1 1 d .
H14A H 0.6544 -0.4323 1.1711 0.029 Uiso 1 1 calc R
O15 O -0.3662(2) 0.0670(2) 0.37517(19) 0.0207(5) Uani 1 1 d .
O16 O -0.8772(3) 0.7105(2) 0.2232(2) 0.0301(6) Uani 1 1 d .
O17 O -0.8715(2) 0.4776(2) 0.28198(17) 0.0161(5) Uani 1 1 d .
O18 O -0.8212(2) 0.4473(2) 0.48051(16) 0.0116(4) Uani 1 1 d .
O19 O -0.7920(2) 0.4258(2) 0.67652(17) 0.0167(5) Uani 1 1 d .
O20 O -0.9871(2) 0.6020(2) 0.57394(17) 0.0132(4) Uani 1 1 d .
O21 O -0.9759(2) 0.3748(2) 0.63132(16) 0.0129(4) Uani 1 1 d .
O22 O -0.1828(2) -0.1291(2) 0.32187(19) 0.0229(5) Uani 1 1 d .
O23 O -0.9518(2) 0.5705(3) 0.7882(2) 0.0298(6) Uani 1 1 d .
O24 O 0.6852(3) -0.4605(3) 0.9128(2) 0.0438(8) Uani 1 1 d .
O25 O -0.9104(3) 0.3313(3) 0.8350(2) 0.0330(7) Uani 1 1 d .
O26 O 0.1705(2) -0.0976(2) 0.71513(17) 0.0168(5) Uani 1 1 d .
O27 O -0.0035(2) -0.1292(2) 0.62182(16) 0.0135(4) Uani 1 1 d .
O43 O 0.6148(3) -0.1985(3) 1.0996(2) 0.0399(8) 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'
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'
Cr Cr 0.3209 0.6236 '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
O12 Mo1 O2 105.22(12) . .
O12 Mo1 O19 101.80(12) . .
O2 Mo1 O19 97.43(11) . .
O12 Mo1 O8 95.95(11) . .
O2 Mo1 O8 101.35(12) . .
O19 Mo1 O8 149.72(10) . .
O12 Mo1 O18 159.39(10) . .
O2 Mo1 O18 94.33(10) . .
O19 Mo1 O18 81.68(9) . .
O8 Mo1 O18 73.46(9) . .
O12 Mo1 O20 89.40(10) . .
O2 Mo1 O20 163.85(10) . .
O19 Mo1 O20 72.40(9) . .
O8 Mo1 O20 83.55(9) . .
O18 Mo1 O20 72.13(8) . .
N1 Cu1 N1 180.0 . 2_557
N1 Cu1 O1W 89.88(13) . 2_557
N1 Cu1 O1W 90.12(13) 2_557 2_557
N1 Cu1 O1W 90.12(13) . .
N1 Cu1 O1W 89.88(13) 2_557 .
O1W Cu1 O1W 179.998(1) 2_557 .
N1 Cu1 O1 89.51(11) . 2_557
N1 Cu1 O1 90.49(11) 2_557 2_557
O1W Cu1 O1 92.26(10) 2_557 2_557
O1W Cu1 O1 87.74(10) . 2_557
N1 Cu1 O1 90.49(11) . .
N1 Cu1 O1 89.51(11) 2_557 .
O1W Cu1 O1 87.74(10) 2_557 .
O1W Cu1 O1 92.26(10) . .
O1 Cu1 O1 180.00(14) 2_557 .
C4 N1 C8 119.1(3) . .
C4 N1 Cu1 122.9(3) . .
C8 N1 Cu1 118.0(3) . .
Mo2 O1 Cu1 136.38(13) . .
N4 C1 C14 123.0(3) 1_646 .
O21 Cr1 O21 180.0 . 2_366
O21 Cr1 O20 85.82(9) . .
O21 Cr1 O20 94.18(9) 2_366 .
O21 Cr1 O20 94.18(9) . 2_366
O21 Cr1 O20 85.82(9) 2_366 2_366
O20 Cr1 O20 180.0 . 2_366
O21 Cr1 O18 96.47(9) . .
O21 Cr1 O18 83.53(9) 2_366 .
O20 Cr1 O18 85.34(9) . .
O20 Cr1 O18 94.66(9) 2_366 .
O21 Cr1 O18 83.53(9) . 2_366
O21 Cr1 O18 96.47(9) 2_366 2_366
O20 Cr1 O18 94.66(9) . 2_366
O20 Cr1 O18 85.34(9) 2_366 2_366
O18 Cr1 O18 179.999(2) . 2_366
O14 Mo2 O1 103.02(12) . .
O14 Mo2 O26 100.02(11) . .
O1 Mo2 O26 100.15(11) . .
O14 Mo2 O11 101.55(11) . .
O1 Mo2 O11 98.16(11) . .
O26 Mo2 O11 147.63(10) . .
O14 Mo2 O27 91.56(10) . .
O1 Mo2 O27 163.56(10) . .
O26 Mo2 O27 84.48(9) . .
O11 Mo2 O27 71.13(9) . .
O14 Mo2 O7 159.27(10) . 2_556
O1 Mo2 O7 96.85(10) . 2_556
O26 Mo2 O7 70.34(9) . 2_556
O11 Mo2 O7 81.18(9) . 2_556
O27 Mo2 O7 69.68(8) . 2_556
C9 N2 C10 121.7(3) . .
N4 C2 C3 123.1(4) . .
O5 Cu2 O2W 176.90(11) . .
O5 Cu2 O6 83.38(10) . .
O2W Cu2 O6 94.40(11) . .
O5 Cu2 O3W 91.90(11) . .
O2W Cu2 O3W 90.31(12) . .
O6 Cu2 O3W 175.28(11) . .
O5 Cu2 O4 92.24(10) . .
O2W Cu2 O4 89.97(11) . .
O6 Cu2 O4 91.25(10) . .
O3W Cu2 O4 89.00(10) . .
O5 Cu2 Cu3 40.92(7) . .
O2W Cu2 Cu3 136.80(9) . .
O6 Cu2 Cu3 42.46(7) . .
O3W Cu2 Cu3 132.82(9) . .
O4 Cu2 Cu3 92.63(7) . .
O10 Cr2 O10 179.999(1) 2_556 .
O10 Cr2 O27 95.48(9) 2_556 .
O10 Cr2 O27 84.52(9) . .
O10 Cr2 O27 84.52(9) 2_556 2_556
O10 Cr2 O27 95.48(9) . 2_556
O27 Cr2 O27 180.0 . 2_556
O10 Cr2 O7 84.86(9) 2_556 2_556
O10 Cr2 O7 95.14(9) . 2_556
O27 Cr2 O7 83.91(9) . 2_556
O27 Cr2 O7 96.09(9) 2_556 2_556
O10 Cr2 O7 95.14(9) 2_556 .
O10 Cr2 O7 84.85(9) . .
O27 Cr2 O7 96.09(9) . .
O27 Cr2 O7 83.92(9) 2_556 .
O7 Cr2 O7 180.00(13) 2_556 .
O13 Mo3 O4 105.17(13) . .
O13 Mo3 O9 95.35(11) . .
O4 Mo3 O9 102.53(11) . .
O13 Mo3 O11 102.04(11) . .
O4 Mo3 O11 96.30(11) . .
O9 Mo3 O11 150.02(10) . .
O13 Mo3 O27 96.53(11) . .
O4 Mo3 O27 157.06(11) . .
O9 Mo3 O27 82.42(9) . .
O11 Mo3 O27 71.57(9) . .
O13 Mo3 O10 162.91(11) . .
O4 Mo3 O10 88.96(10) . .
O9 Mo3 O10 71.82(9) . .
O11 Mo3 O10 85.55(9) . .
O27 Mo3 O10 71.11(8) . .
C12 N3 C11 124.4(3) . .
Mo4 O3 Cu3 134.56(14) . .
C13 C3 C2 119.0(4) 1_464 .
O5 Cu3 O4W 175.23(11) . .
O5 Cu3 O6 81.92(10) . .
O4W Cu3 O6 95.98(11) . .
O5 Cu3 N4 93.77(11) . .
O4W Cu3 N4 88.88(11) . .
O6 Cu3 N4 171.17(11) . .
O5 Cu3 O3 97.73(10) . .
O4W Cu3 O3 86.48(10) . .
O6 Cu3 O3 88.85(9) . .
N4 Cu3 O3 84.08(10) . .
O5 Cu3 Cu2 39.92(8) . .
O4W Cu3 Cu2 137.86(8) . .
O6 Cu3 Cu2 42.01(7) . .
N4 Cu3 Cu2 133.17(8) . .
O3 Cu3 Cu2 94.20(7) . .
O16 Mo4 O3 106.42(13) . .
O16 Mo4 O17 100.09(12) . .
O3 Mo4 O17 100.52(11) . .
O16 Mo4 O8 98.19(12) . .
O3 Mo4 O8 97.54(11) . .
O17 Mo4 O8 149.42(10) . .
O16 Mo4 O21 92.39(11) . 2_366
O3 Mo4 O21 161.02(10) . 2_366
O17 Mo4 O21 72.97(9) . 2_366
O8 Mo4 O21 81.98(9) . 2_366
O16 Mo4 O18 160.92(12) . .
O3 Mo4 O18 91.38(10) . .
O17 Mo4 O18 82.92(9) . .
O8 Mo4 O18 72.13(9) . .
O21 Mo4 O18 70.32(8) 2_366 .
Mo3 O4 Cu2 134.90(14) . .
C2 N4 C1 117.5(3) . 1_464
C2 N4 Cu3 124.1(3) . .
C1 N4 Cu3 118.3(2) 1_464 .
N1 C4 C5 121.3(4) . .
O15 Mo5 O22 105.77(12) . .
O15 Mo5 O26 97.86(11) . 2_556
O22 Mo5 O26 102.31(12) . 2_556
O15 Mo5 O9 101.55(11) . .
O22 Mo5 O9 95.68(11) . .
O26 Mo5 O9 148.78(10) 2_556 .
O15 Mo5 O10 90.95(10) . .
O22 Mo5 O10 161.32(10) . .
O26 Mo5 O10 83.13(9) 2_556 .
O9 Mo5 O10 72.39(9) . .
O15 Mo5 O7 160.09(10) . .
O22 Mo5 O7 93.17(10) . .
O26 Mo5 O7 71.58(9) 2_556 .
O9 Mo5 O7 82.23(9) . .
O10 Mo5 O7 71.39(8) . .
Cu2 O5 Cu3 99.16(11) . .
C6 C5 C4 119.0(4) . .
O23 Mo6 O25 104.92(14) . .
O23 Mo6 O17 102.19(11) . 2_366
O25 Mo6 O17 100.68(12) . 2_366
O23 Mo6 O19 97.51(12) . .
O25 Mo6 O19 99.60(12) . .
O17 Mo6 O19 146.88(9) 2_366 .
O23 Mo6 O21 164.05(11) . .
O25 Mo6 O21 90.92(12) . .
O17 Mo6 O21 72.46(9) 2_366 .
O19 Mo6 O21 81.32(9) . .
O23 Mo6 O20 93.68(12) . .
O25 Mo6 O20 160.20(12) . .
O17 Mo6 O20 81.54(9) 2_366 .
O19 Mo6 O20 70.79(9) . .
O21 Mo6 O20 70.83(8) . .
Cu2 O6 Cu3 95.53(11) . .
C7 C6 C5 118.8(4) . .
C7 C6 C9 116.5(3) . .
C5 C6 C9 124.6(4) . .
Cr2 O7 Mo5 100.95(9) . .
Cr2 O7 Mo2 101.43(9) . 2_556
Mo5 O7 Mo2 91.84(7) . 2_556
C8 C7 C6 120.0(4) . .
N1 C8 C7 121.7(4) . .
Mo1 O8 Mo4 115.75(11) . .
Mo3 O9 Mo5 117.19(11) . .
O43 C9 N2 123.9(4) . .
O43 C9 C6 118.1(4) . .
N2 C9 C6 117.9(4) . .
Cr2 O10 Mo5 102.80(9) . .
Cr2 O10 Mo3 101.55(9) . .
Mo5 O10 Mo3 92.98(8) . .
N2 C10 C11 112.5(3) . .
Mo3 O11 Mo2 117.53(11) . .
N3 C11 C10 113.0(4) . .
O24 C12 N3 124.7(4) . .
O24 C12 C13 119.1(4) . .
N3 C12 C13 116.1(3) . .
C3 C13 C14 118.3(4) 1_646 .
C3 C13 C12 120.8(3) 1_646 .
C14 C13 C12 120.7(4) . .
C1 C14 C13 118.9(4) . .
Mo4 O17 Mo6 116.55(11) . 2_366
Cr1 O18 Mo1 101.99(9) . .
Cr1 O18 Mo4 102.54(9) . .
Mo1 O18 Mo4 94.11(8) . .
Mo1 O19 Mo6 118.80(11) . .
Cr1 O20 Mo1 100.53(9) . .
Cr1 O20 Mo6 100.57(9) . .
Mo1 O20 Mo6 92.59(8) . .
Cr1 O21 Mo4 103.59(9) . 2_366
Cr1 O21 Mo6 102.76(9) . .
Mo4 O21 Mo6 91.90(8) 2_366 .
Mo2 O26 Mo5 122.36(12) . 2_556
Cr2 O27 Mo3 102.81(9) . .
Cr2 O27 Mo2 104.87(10) . .
Mo3 O27 Mo2 94.91(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O12 1.708(2) .
Mo1 O2 1.716(2) .
Mo1 O19 1.920(2) .
Mo1 O8 1.942(2) .
Mo1 O18 2.247(2) .
Mo1 O20 2.298(2) .
Cu1 N1 1.969(3) .
Cu1 N1 1.969(3) 2_557
Cu1 O1W 2.016(3) 2_557
Cu1 O1W 2.016(3) .
Cu1 O1 2.415(2) 2_557
Cu1 O1 2.415(2) .
N1 C4 1.340(5) .
N1 C8 1.349(5) .
O1 Mo2 1.707(2) .
C1 N4 1.336(5) 1_646
C1 C14 1.378(5) .
Cr1 O21 1.958(2) .
Cr1 O21 1.958(2) 2_366
Cr1 O20 1.969(2) .
Cr1 O20 1.969(2) 2_366
Cr1 O18 1.979(2) .
Cr1 O18 1.979(2) 2_366
Mo2 O14 1.703(2) .
Mo2 O26 1.913(2) .
Mo2 O11 1.957(2) .
Mo2 O27 2.279(2) .
Mo2 O7 2.363(2) 2_556
N2 C9 1.329(5) .
N2 C10 1.459(5) .
C2 N4 1.335(5) .
C2 C3 1.380(5) .
Cu2 O5 1.915(3) .
Cu2 O2W 1.971(3) .
Cu2 O6 1.981(3) .
Cu2 O3W 2.051(3) .
Cu2 O4 2.344(3) .
Cu2 Cu3 2.9467(6) .
Cr2 O10 1.970(2) 2_556
Cr2 O10 1.970(2) .
Cr2 O27 1.977(2) .
Cr2 O27 1.977(2) 2_556
Cr2 O7 1.991(2) 2_556
Cr2 O7 1.991(2) .
Mo3 O13 1.692(2) .
Mo3 O4 1.715(2) .
Mo3 O9 1.941(2) .
Mo3 O11 1.955(2) .
Mo3 O27 2.261(2) .
Mo3 O10 2.303(2) .
N3 C12 1.329(5) .
N3 C11 1.461(5) .
O3 Mo4 1.713(2) .
O3 Cu3 2.399(3) .
C3 C13 1.378(6) 1_464
Cu3 O5 1.955(2) .
Cu3 O4W 1.991(3) .
Cu3 O6 1.998(3) .
Cu3 N4 2.011(3) .
Mo4 O16 1.696(3) .
Mo4 O17 1.914(2) .
Mo4 O8 1.973(2) .
Mo4 O21 2.272(2) 2_366
Mo4 O18 2.282(2) .
N4 C1 1.337(5) 1_464
C4 C5 1.396(6) .
Mo5 O15 1.710(2) .
Mo5 O22 1.713(2) .
Mo5 O26 1.916(2) 2_556
Mo5 O9 1.947(2) .
Mo5 O10 2.273(2) .
Mo5 O7 2.307(2) .
C5 C6 1.384(5) .
Mo6 O23 1.694(3) .
Mo6 O25 1.700(3) .
Mo6 O17 1.933(2) 2_366
Mo6 O19 1.970(2) .
Mo6 O21 2.280(2) .
Mo6 O20 2.333(2) .
C6 C7 1.371(6) .
C6 C9 1.508(5) .
O7 Mo2 2.363(2) 2_556
C7 C8 1.371(5) .
C9 O43 1.229(5) .
C10 C11 1.503(6) .
C12 O24 1.233(5) .
C12 C13 1.502(5) .
C13 C3 1.378(6) 1_646
C13 C14 1.388(5) .
O17 Mo6 1.933(2) 2_366
O21 Mo4 2.272(2) 2_366
O26 Mo5 1.916(2) 2_556
