#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180007 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/01/7030124.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_7030124
loop_
_publ_author_name
'Wu, Xiao-Yuan'
'Zhang, Qi-Kai'
'Kuang, Xiao-Fei'
'Yang, Wen-bin'
'Yu, Rong-Min'
'Lu, Can-Zhong'
_publ_section_title
;
 Two hybrid polyoxometalate-pillared metal-organic frameworks.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11783
_journal_page_last               11787
_journal_paper_doi               10.1039/c2dt30920c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C72 H60 Cu9 Mo24 N60 O86 P2, H2O'
_chemical_formula_sum            'C72 H62 Cu9 Mo24 N60 O87 P2'
_chemical_formula_weight         6096.18
_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                99.752(5)
_cell_angle_beta                 92.350(2)
_cell_angle_gamma                116.253(4)
_cell_formula_units_Z            1
_cell_length_a                   13.4510(17)
_cell_length_b                   14.8499(19)
_cell_length_c                   21.992(2)
_cell_measurement_reflns_used    8253
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0313
_cell_volume                     3849.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30390
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_T_max  0.6430
_exptl_absorpt_correction_T_min  0.5644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2909
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.888
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         17348
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0680
_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)+(0.1031P)²+8.3141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.2050
_reflns_number_gt                12836
_reflns_number_total             17348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30920c.txt
_cod_data_source_block           a_833801
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030124
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
P1 P 0.0000 0.5000 0.0000 0.0349(7) Uani 1 2 d S
P2 P 1.0000 0.0000 0.5000 0.0262(6) Uani 1 2 d S
Mo1 Mo 0.22458(7) 0.57122(6) 0.11861(4) 0.0437(2) Uani 1 1 d .
Mo2 Mo 0.00348(7) 0.37509(7) -0.15390(4) 0.0456(2) Uani 1 1 d .
Mo3 Mo -0.16965(8) 0.35532(8) 0.10194(5) 0.0534(3) Uani 1 1 d .
Mo4 Mo 0.05319(9) 0.30706(8) 0.04812(5) 0.0516(3) Uani 1 1 d .
Mo5 Mo 0.24273(8) 0.47257(7) -0.03900(5) 0.0530(3) Uani 1 1 d .
Mo6 Mo -0.19110(7) 0.23710(7) -0.05538(4) 0.0444(2) Uani 1 1 d .
Mo7 Mo 0.72205(6) -0.07919(6) 0.43130(4) 0.03344(18) Uani 1 1 d .
Mo8 Mo 1.19439(6) 0.26634(6) 0.53931(4) 0.03587(19) Uani 1 1 d .
Mo9 Mo 0.92432(7) 0.18346(6) 0.45497(4) 0.0375(2) Uani 1 1 d .
Mo10 Mo 1.08925(7) 0.12960(6) 0.66030(4) 0.0411(2) Uani 1 1 d .
Mo11 Mo 0.87061(7) -0.12913(7) 0.61827(4) 0.0441(2) Uani 1 1 d .
Mo12 Mo 0.82295(7) 0.07511(7) 0.58657(5) 0.0451(2) Uani 1 1 d .
Cu1 Cu 0.5000 0.0000 0.0000 0.0463(4) Uani 1 2 d S
Cu2 Cu 0.03181(9) 0.03724(9) 0.09416(5) 0.0348(3) Uani 1 1 d .
Cu3 Cu 0.56070(9) 0.42546(9) 0.54749(5) 0.0375(3) Uani 1 1 d .
Cu4 Cu 0.47768(9) 0.23401(8) 0.25242(5) 0.0350(3) Uani 1 1 d .
Cu5 Cu 0.93455(8) 0.43965(8) 0.40917(5) 0.0316(2) Uani 1 1 d .
N1 N 0.7434(6) 0.4890(6) 0.5399(3) 0.0314(15) Uani 1 1 d .
N2 N 0.7612(6) 0.4553(6) 0.4821(3) 0.0347(16) Uani 1 1 d .
N3 N 0.8636(5) 0.4703(5) 0.4824(3) 0.0282(14) Uani 1 1 d .
N4 N 0.9188(5) 0.5168(5) 0.5411(3) 0.0292(14) Uani 1 1 d .
C5 C 0.8427(7) 0.5270(6) 0.5748(3) 0.0279(16) Uani 1 1 d .
C6 C 0.8775(7) 0.5737(7) 0.6419(4) 0.0350(18) Uani 1 1 d .
N7 N 0.9828(6) 0.5924(6) 0.6608(3) 0.0346(16) Uani 1 1 d .
C8 C 1.0222(9) 0.6286(11) 0.7203(5) 0.061(3) Uani 1 1 d .
H8A H 1.0930 0.6376 0.7338 0.073 Uiso 1 1 calc R
C9 C 0.9613(11) 0.6537(13) 0.7632(5) 0.079(5) Uani 1 1 d .
H9A H 0.9924 0.6824 0.8046 0.095 Uiso 1 1 calc R
C10 C 0.8539(11) 0.6356(13) 0.7439(5) 0.078(5) Uani 1 1 d .
H10A H 0.8100 0.6484 0.7723 0.093 Uiso 1 1 calc R
C11 C 0.8127(9) 0.5978(9) 0.6810(5) 0.053(3) Uani 1 1 d .
H11A H 0.7427 0.5891 0.6660 0.064 Uiso 1 1 calc R
N12 N 0.4793(6) 0.3979(6) 0.4624(3) 0.0334(15) Uani 1 1 d .
N13 N 0.4477(6) 0.4452(6) 0.4246(4) 0.0391(17) Uani 1 1 d .
N14 N 0.4185(7) 0.3892(7) 0.3673(4) 0.0449(19) Uani 1 1 d .
N15 N 0.4305(7) 0.3042(6) 0.3669(4) 0.0408(18) Uani 1 1 d .
C16 C 0.4682(7) 0.3130(7) 0.4260(4) 0.0352(18) Uani 1 1 d .
C17 C 0.5034(8) 0.2463(7) 0.4533(4) 0.0377(19) Uani 1 1 d .
N18 N 0.5527(6) 0.2876(6) 0.5125(4) 0.0385(17) Uani 1 1 d .
C19 C 0.5966(9) 0.2381(9) 0.5408(5) 0.050(2) Uani 1 1 d .
H19A H 0.6309 0.2657 0.5818 0.060 Uiso 1 1 calc R
C20 C 0.5916(9) 0.1456(8) 0.5099(6) 0.053(3) Uani 1 1 d .
H20A H 0.6259 0.1137 0.5293 0.064 Uiso 1 1 calc R
C21 C 0.5358(10) 0.1021(9) 0.4506(6) 0.058(3) Uani 1 1 d .
H21A H 0.5293 0.0392 0.4301 0.070 Uiso 1 1 calc R
C22 C 0.4903(9) 0.1520(8) 0.4225(5) 0.045(2) Uani 1 1 d .
H22A H 0.4506 0.1230 0.3828 0.054 Uiso 1 1 calc R
N23 N 0.7822(7) 0.4673(7) 0.3276(4) 0.0428(18) Uani 1 1 d .
N24 N 0.7958(6) 0.3962(6) 0.3514(3) 0.0389(17) Uani 1 1 d .
N25 N 0.7090(6) 0.3046(6) 0.3366(3) 0.0385(17) Uani 1 1 d .
N26 N 0.6336(6) 0.3149(6) 0.3010(3) 0.0342(15) Uani 1 1 d .
N29 N 0.5142(6) 0.3763(6) 0.2366(3) 0.0374(16) Uani 1 1 d .
C27 C 0.6808(7) 0.4132(7) 0.2963(4) 0.0367(19) Uani 1 1 d .
C28 C 0.6178(8) 0.4498(8) 0.2591(5) 0.046(2) Uani 1 1 d .
C30 C 0.4497(9) 0.3980(9) 0.1994(5) 0.051(3) Uani 1 1 d .
H30A H 0.3779 0.3476 0.1829 0.061 Uiso 1 1 calc R
C31 C 0.4885(10) 0.4949(10) 0.1849(7) 0.068(4) Uani 1 1 d .
H31A H 0.4424 0.5097 0.1601 0.082 Uiso 1 1 calc R
C32 C 0.5955(14) 0.5679(12) 0.2079(8) 0.090(5) Uani 1 1 d .
H32A H 0.6238 0.6319 0.1973 0.108 Uiso 1 1 calc R
C33 C 0.6610(12) 0.5464(10) 0.2469(7) 0.073(4) Uani 1 1 d .
H33A H 0.7327 0.5960 0.2644 0.087 Uiso 1 1 calc R
N34 N 0.3139(6) 0.1570(6) 0.2163(3) 0.0350(16) Uani 1 1 d .
N35 N 0.2379(6) 0.1702(6) 0.1839(3) 0.0371(16) Uani 1 1 d .
N36 N 0.1533(6) 0.0775(7) 0.1626(4) 0.0404(18) Uani 1 1 d .
N37 N 0.1714(6) 0.0039(6) 0.1819(4) 0.0405(18) Uani 1 1 d .
C38 C 0.2723(7) 0.0548(7) 0.2146(4) 0.0353(19) Uani 1 1 d .
C39 C 0.3417(7) 0.0162(7) 0.2404(4) 0.0349(18) Uani 1 1 d .
N40 N 0.4454(6) 0.0898(6) 0.2644(3) 0.0373(16) Uani 1 1 d .
C41 C 0.5218(8) 0.0615(8) 0.2858(5) 0.044(2) Uani 1 1 d .
H41A H 0.5938 0.1114 0.3024 0.053 Uiso 1 1 calc R
C42 C 0.4933(9) -0.0396(9) 0.2828(5) 0.049(2) Uani 1 1 d .
H42A H 0.5461 -0.0579 0.2975 0.059 Uiso 1 1 calc R
C43 C 0.3867(10) -0.1152(9) 0.2583(5) 0.053(3) Uani 1 1 d .
H43A H 0.3676 -0.1840 0.2563 0.064 Uiso 1 1 calc R
C44 C 0.3098(9) -0.0868(8) 0.2369(5) 0.048(2) Uani 1 1 d .
H44A H 0.2375 -0.1360 0.2203 0.058 Uiso 1 1 calc R
N45 N 0.5027(7) 0.2391(7) 0.1143(4) 0.047(2) Uani 1 1 d .
N46 N 0.5136(7) 0.1922(6) 0.1577(4) 0.0407(17) Uani 1 1 d .
N47 N 0.5189(7) 0.1074(7) 0.1347(4) 0.048(2) Uani 1 1 d .
N48 N 0.5126(7) 0.0987(6) 0.0731(4) 0.0438(19) Uani 1 1 d .
C49 C 0.5037(7) 0.1810(7) 0.0614(4) 0.038(2) Uani 1 1 d .
C50 C 0.4915(8) 0.1908(8) -0.0032(5) 0.048(2) Uani 1 1 d .
N51 N 0.4965(7) 0.1125(6) -0.0432(4) 0.0422(18) Uani 1 1 d .
C52 C 0.4888(9) 0.1142(9) -0.1037(5) 0.054(3) Uani 1 1 d .
H52A H 0.4968 0.0647 -0.1323 0.065 Uiso 1 1 calc R
C53 C 0.4688(10) 0.1897(9) -0.1248(5) 0.055(3) Uani 1 1 d .
H53A H 0.4608 0.1888 -0.1671 0.066 Uiso 1 1 calc R
C54 C 0.4612(11) 0.2657(10) -0.0817(6) 0.064(3) Uani 1 1 d .
H54A H 0.4476 0.3157 -0.0955 0.077 Uiso 1 1 calc R
C55 C 0.4730(10) 0.2680(9) -0.0207(5) 0.054(3) Uani 1 1 d .
H55A H 0.4690 0.3190 0.0086 0.065 Uiso 1 1 calc R
N56 N -0.0942(6) 0.0077(5) 0.0311(3) 0.0311(14) Uani 1 1 d .
N57 N -0.1286(5) -0.0259(5) -0.0307(3) 0.0304(14) Uani 1 1 d .
N58 N -0.2284(6) -0.0317(6) -0.0420(4) 0.0401(17) Uani 1 1 d .
N59 N -0.2620(6) -0.0042(6) 0.0110(4) 0.0390(17) Uani 1 1 d .
C60 C -0.1777(7) 0.0218(6) 0.0551(4) 0.0300(16) Uani 1 1 d .
C61 C -0.1656(7) 0.0548(7) 0.1223(4) 0.0366(19) Uani 1 1 d .
N62 N -0.0731(6) 0.0575(6) 0.1516(3) 0.0401(18) Uani 1 1 d .
C63 C -0.0557(10) 0.0814(10) 0.2139(4) 0.057(3) Uani 1 1 d .
H63A H 0.0088 0.0862 0.2345 0.068 Uiso 1 1 calc R
C64 C -0.1320(11) 0.0994(12) 0.2488(6) 0.073(4) Uani 1 1 d .
H64A H -0.1218 0.1103 0.2920 0.088 Uiso 1 1 calc R
C65 C -0.2210(9) 0.1008(11) 0.2188(6) 0.069(4) Uani 1 1 d .
H65A H -0.2691 0.1178 0.2418 0.082 Uiso 1 1 calc R
C66 C -0.2420(8) 0.0769(9) 0.1532(5) 0.048(2) Uani 1 1 d .
H66A H -0.3038 0.0760 0.1320 0.058 Uiso 1 1 calc R
O1 O -0.0960(10) 0.5224(9) -0.0251(6) 0.036(3) Uani 0.50 1 d P
O2 O 0.0669(9) 0.4945(8) -0.0543(5) 0.029(2) Uani 0.50 1 d P
O3 O -0.0602(10) 0.3885(9) 0.0138(5) 0.033(3) Uani 0.50 1 d P
O4 O 0.0669(10) 0.5748(9) 0.0540(6) 0.038(3) Uani 0.50 1 d P
O5 O 0.3342(7) 0.6074(8) 0.1716(5) 0.077(3) Uani 1 1 d .
O6 O 0.2902(10) 0.5420(7) 0.0416(5) 0.095(3) Uani 1 1 d U
O7A O 0.1789(13) 0.4308(11) 0.1192(7) 0.042(3) Uani 0.50 1 d PU
O7B O 0.1283(12) 0.4300(11) 0.1017(7) 0.044(3) Uani 0.50 1 d PU
O8 O 0.1256(7) 0.5917(6) 0.1647(5) 0.064(2) Uani 1 1 d .
O9 O 0.2617(7) 0.6979(6) 0.0920(5) 0.064(2) Uani 1 1 d .
O10 O -0.0020(11) 0.3210(9) -0.2270(4) 0.091(3) Uani 1 1 d .
O11 O -0.0856(7) 0.4780(7) 0.1561(7) 0.110(5) Uani 1 1 d .
O12 O 0.1300(7) 0.3871(7) -0.1135(6) 0.087(3) Uani 1 1 d .
O13 O -0.0934(7) 0.2671(6) -0.1221(4) 0.060(2) Uani 1 1 d .
O14 O -0.2370(9) 0.2575(10) 0.0211(5) 0.094(3) Uani 1 1 d U
O15 O -0.2481(7) 0.2890(7) 0.1503(4) 0.063(2) Uani 1 1 d .
O16 O 0.2592(7) 0.5833(7) -0.0710(6) 0.093(4) Uani 1 1 d .
O17 O -0.0594(8) 0.3124(10) 0.0997(4) 0.087(3) Uani 1 1 d U
O18 O 0.1554(10) 0.3471(7) -0.0062(4) 0.093(4) Uani 1 1 d .
O19 O 0.0787(6) 0.2209(5) 0.0757(4) 0.0507(18) Uani 1 1 d .
O20 O -0.0665(8) 0.2255(10) -0.0140(4) 0.093(4) Uani 1 1 d .
O21 O 0.3478(7) 0.4502(6) -0.0586(4) 0.063(2) Uani 1 1 d .
O22 O -0.2791(7) 0.1164(6) -0.0858(5) 0.067(2) Uani 1 1 d .
O23 O 1.0380(9) -0.0179(8) 0.4332(5) 0.026(2) Uani 0.50 1 d P
O24 O 0.9548(8) -0.1064(8) 0.5189(5) 0.026(2) Uani 0.50 1 d P
O25 O 0.9069(9) 0.0296(9) 0.4924(5) 0.030(2) Uani 0.50 1 d P
O26 O 1.0982(9) 0.0796(8) 0.5449(5) 0.025(2) Uani 0.50 1 d P
O27 O 1.2043(8) 0.1014(6) 0.6407(4) 0.067(3) Uani 1 1 d .
O28 O 0.5966(6) -0.1108(8) 0.3965(4) 0.075(3) Uani 1 1 d .
O29 O 0.7204(8) -0.0213(6) 0.5107(4) 0.074(3) Uani 1 1 d .
O30 O 0.8031(8) 0.0655(5) 0.4184(4) 0.074(3) Uani 1 1 d .
O31 O 1.2916(8) 0.1999(7) 0.5525(4) 0.066(2) Uani 1 1 d .
O32 O 1.0712(7) 0.2767(9) 0.5107(3) 0.081(3) Uani 1 1 d .
O33 O 1.2132(7) 0.2259(10) 0.4513(4) 0.086(3) Uani 1 1 d .
O34 O 1.1504(7) 0.2437(6) 0.6166(4) 0.061(2) Uani 1 1 d .
O35 O 1.2916(6) 0.3872(5) 0.5569(5) 0.063(2) Uani 1 1 d .
O36 O 0.8699(8) 0.1709(6) 0.5351(4) 0.073(3) Uani 1 1 d .
O37 O 1.0116(7) 0.1707(10) 0.3947(4) 0.093(4) Uani 1 1 d .
O38 O 0.8911(7) 0.2712(5) 0.4360(4) 0.056(2) Uani 1 1 d .
O39 O 0.9519(8) 0.1436(7) 0.6420(6) 0.089(3) Uani 1 1 d U
O40 O 0.9964(7) -0.0031(7) 0.6655(6) 0.086(3) Uani 1 1 d U
O41 O 1.1287(8) 0.1922(7) 0.7323(4) 0.069(2) Uani 1 1 d .
O42 O 0.7952(7) -0.0512(7) 0.6117(6) 0.087(3) Uani 1 1 d U
O43 O 0.8204(6) -0.1859(6) 0.6758(3) 0.0499(18) Uani 1 1 d .
O44 O 0.7327(7) 0.1042(7) 0.6234(4) 0.062(2) Uani 1 1 d .
OW1 O -0.0440(7) -0.1335(6) 0.1094(4) 0.065(2) Uani 1 1 d .
HW1A H -0.0128 -0.1651 0.0885 0.097 Uiso 1 1 d R
HW1B H -0.1138 -0.1637 0.0971 0.097 Uiso 1 1 d R
OW2 O 0.5293(13) 0.3904(9) 0.6318(5) 0.121(5) Uani 1 1 d .
HW2A H 0.5645 0.4444 0.6600 0.181 Uiso 1 1 d R
HW2B H 0.5506 0.3459 0.6371 0.181 Uiso 1 1 d R
OW3 O 1.0058(8) 0.6127(6) 0.3828(4) 0.066(2) Uani 1 1 d .
HW3A H 0.9516 0.6194 0.3666 0.079 Uiso 1 1 d R
HW3B H 1.0376 0.6587 0.4157 0.099 Uiso 1 1 d R
OW4 O 0.187(3) 0.651(2) 0.3112(15) 0.058(8) Uiso 0.25 1 d P
OW5 O 0.631(2) 0.3439(19) 0.7038(11) 0.037(5) Uiso 0.25 1 d P
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'
P P 0.1023 0.0942 '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
O4 P1 O4 180.0(10) . 2_565
O4 P1 O2 66.7(6) . 2_565
O4 P1 O2 113.3(6) 2_565 2_565
O4 P1 O2 113.3(6) . .
O4 P1 O2 66.7(6) 2_565 .
O2 P1 O2 180.0(5) 2_565 .
O4 P1 O1 68.4(7) . 2_565
O4 P1 O1 111.6(7) 2_565 2_565
O2 P1 O1 106.6(6) 2_565 2_565
O2 P1 O1 73.4(6) . 2_565
O4 P1 O1 111.6(7) . .
O4 P1 O1 68.4(7) 2_565 .
O2 P1 O1 73.4(6) 2_565 .
O2 P1 O1 106.6(6) . .
O1 P1 O1 180.0(9) 2_565 .
O4 P1 O3 68.0(6) . 2_565
O4 P1 O3 112.0(6) 2_565 2_565
O2 P1 O3 106.9(6) 2_565 2_565
O2 P1 O3 73.1(6) . 2_565
O1 P1 O3 105.8(6) 2_565 2_565
O1 P1 O3 74.2(6) . 2_565
O4 P1 O3 112.0(6) . .
O4 P1 O3 68.0(6) 2_565 .
O2 P1 O3 73.1(6) 2_565 .
O2 P1 O3 106.9(6) . .
O1 P1 O3 74.2(6) 2_565 .
O1 P1 O3 105.8(6) . .
O3 P1 O3 180.0(8) 2_565 .
O26 P2 O26 180.0(8) . 2_756
O26 P2 O25 67.0(6) . 2_756
O26 P2 O25 113.0(6) 2_756 2_756
O26 P2 O25 113.0(6) . .
O26 P2 O25 67.0(6) 2_756 .
O25 P2 O25 180.0(9) 2_756 .
O26 P2 O24 111.0(5) . .
O26 P2 O24 69.0(5) 2_756 .
O25 P2 O24 69.7(6) 2_756 .
O25 P2 O24 110.3(6) . .
O26 P2 O24 69.0(5) . 2_756
O26 P2 O24 111.0(5) 2_756 2_756
O25 P2 O24 110.3(6) 2_756 2_756
O25 P2 O24 69.7(6) . 2_756
O24 P2 O24 180.0(7) . 2_756
O26 P2 O23 70.2(5) . 2_756
O26 P2 O23 109.8(6) 2_756 2_756
O25 P2 O23 107.6(6) 2_756 2_756
O25 P2 O23 72.4(6) . 2_756
O24 P2 O23 75.2(5) . 2_756
O24 P2 O23 104.8(5) 2_756 2_756
O26 P2 O23 109.8(6) . .
O26 P2 O23 70.2(5) 2_756 .
O25 P2 O23 72.4(6) 2_756 .
O25 P2 O23 107.6(6) . .
O24 P2 O23 104.8(5) . .
O24 P2 O23 75.2(5) 2_756 .
O23 P2 O23 180.0(3) 2_756 .
O5 Mo1 O7B 113.9(6) . .
O5 Mo1 O8 102.5(5) . .
O7B Mo1 O8 89.0(5) . .
O5 Mo1 O9 100.6(4) . .
O7B Mo1 O9 144.9(5) . .
O8 Mo1 O9 89.9(3) . .
O5 Mo1 O7A 91.2(6) . .
O7B Mo1 O7A 23.3(5) . .
O8 Mo1 O7A 99.5(5) . .
O9 Mo1 O7A 163.1(5) . .
O5 Mo1 O6 99.2(5) . .
O7B Mo1 O6 86.0(5) . .
O8 Mo1 O6 157.9(5) . .
O9 Mo1 O6 82.1(4) . .
O7A Mo1 O6 84.1(5) . .
O5 Mo1 O1 158.2(5) . 2_565
O7B Mo1 O1 55.2(5) . 2_565
O8 Mo1 O1 96.5(4) . 2_565
O9 Mo1 O1 90.1(4) . 2_565
O7A Mo1 O1 74.9(6) . 2_565
O6 Mo1 O1 63.2(5) . 2_565
O10 Mo2 O12 105.5(6) . .
O10 Mo2 O13 103.0(5) . .
O12 Mo2 O13 96.1(4) . .
O10 Mo2 O11 101.2(6) . 2_565
O12 Mo2 O11 87.9(4) . 2_565
O13 Mo2 O11 153.4(5) . 2_565
O10 Mo2 O8 98.6(5) . 2_565
O12 Mo2 O8 154.6(5) . 2_565
O13 Mo2 O8 85.8(3) . 2_565
O11 Mo2 O8 79.8(3) 2_565 2_565
O10 Mo2 O2 161.7(5) . .
O12 Mo2 O2 65.8(5) . .
O13 Mo2 O2 94.1(4) . .
O11 Mo2 O2 63.6(5) 2_565 .
O8 Mo2 O2 88.8(4) 2_565 .
O15 Mo3 O11 99.6(5) . .
O15 Mo3 O17 101.3(5) . .
O11 Mo3 O17 95.9(5) . .
O15 Mo3 O16 102.5(5) . 2_565
O11 Mo3 O16 88.1(4) . 2_565
O17 Mo3 O16 154.9(5) . 2_565
O15 Mo3 O14 101.5(5) . .
O11 Mo3 O14 158.1(5) . .
O17 Mo3 O14 85.8(4) . .
O16 Mo3 O14 81.7(5) 2_565 .
O15 Mo3 O3 158.1(4) . .
O11 Mo3 O3 98.4(5) . .
O17 Mo3 O3 64.5(4) . .
O16 Mo3 O3 90.4(5) 2_565 .
O14 Mo3 O3 62.6(4) . .
O15 Mo3 O2 157.8(4) . 2_565
O11 Mo3 O2 63.8(5) . 2_565
O17 Mo3 O2 95.3(5) . 2_565
O16 Mo3 O2 64.3(4) 2_565 2_565
O14 Mo3 O2 94.3(5) . 2_565
O3 Mo3 O2 44.0(4) . 2_565
O19 Mo4 O18 102.7(5) . .
O19 Mo4 O20 102.6(4) . .
O18 Mo4 O20 94.3(5) . .
O19 Mo4 O7B 108.5(5) . .
O18 Mo4 O7B 91.3(6) . .
O20 Mo4 O7B 146.4(6) . .
O19 Mo4 O17 99.6(4) . .
O18 Mo4 O17 157.2(5) . .
O20 Mo4 O17 85.6(4) . .
O7B Mo4 O17 77.0(6) . .
O19 Mo4 O7A 90.9(5) . .
O18 Mo4 O7A 87.2(5) . .
O20 Mo4 O7A 165.8(5) . .
O7B Mo4 O7A 19.4(5) . .
O17 Mo4 O7A 87.6(5) . .
O19 Mo4 O1 156.6(4) . 2_565
O18 Mo4 O1 66.1(4) . 2_565
O20 Mo4 O1 98.9(5) . 2_565
O7B Mo4 O1 53.8(6) . 2_565
O17 Mo4 O1 91.3(5) . 2_565
O7A Mo4 O1 68.7(5) . 2_565
O19 Mo4 O3 157.3(4) . .
O18 Mo4 O3 96.6(5) . .
O20 Mo4 O3 63.7(4) . .
O7B Mo4 O3 82.8(5) . .
O17 Mo4 O3 62.9(4) . .
O7A Mo4 O3 102.1(5) . .
O1 Mo4 O3 44.9(4) 2_565 .
O21 Mo5 O6 102.9(5) . .
O21 Mo5 O16 105.5(5) . .
O6 Mo5 O16 95.9(5) . .
O21 Mo5 O18 99.1(5) . .
O6 Mo5 O18 87.3(4) . .
O16 Mo5 O18 153.8(5) . .
O21 Mo5 O12 99.8(5) . .
O6 Mo5 O12 155.6(5) . .
O16 Mo5 O12 86.4(4) . .
O18 Mo5 O12 80.4(4) . .
O21 Mo5 O1 157.4(4) . 2_565
O6 Mo5 O1 63.4(5) . 2_565
O16 Mo5 O1 94.2(5) . 2_565
O18 Mo5 O1 64.0(4) . 2_565
O12 Mo5 O1 92.2(4) . 2_565
O22 Mo6 O14 102.6(5) . .
O22 Mo6 O9 99.6(4) . 2_565
O14 Mo6 O9 94.6(4) . 2_565
O22 Mo6 O20 102.5(5) . .
O14 Mo6 O20 88.7(4) . .
O9 Mo6 O20 156.4(5) 2_565 .
O22 Mo6 O13 99.3(4) . .
O14 Mo6 O13 157.8(5) . .
O9 Mo6 O13 85.8(3) 2_565 .
O20 Mo6 O13 82.6(4) . .
O22 Mo6 O3 162.8(4) . .
O14 Mo6 O3 66.5(5) . .
O9 Mo6 O3 94.6(4) 2_565 .
O20 Mo6 O3 65.2(5) . .
O13 Mo6 O3 91.2(4) . .
O28 Mo7 O31 103.2(5) . 2_756
O28 Mo7 O29 103.4(5) . .
O31 Mo7 O29 96.5(4) 2_756 .
O28 Mo7 O27 100.5(5) . 2_756
O31 Mo7 O27 88.1(3) 2_756 2_756
O29 Mo7 O27 153.8(4) . 2_756
O28 Mo7 O30 99.2(4) . .
O31 Mo7 O30 156.3(4) 2_756 .
O29 Mo7 O30 85.9(3) . .
O27 Mo7 O30 80.0(3) 2_756 .
O28 Mo7 O26 160.7(5) . 2_756
O31 Mo7 O26 66.2(4) 2_756 2_756
O29 Mo7 O26 94.0(4) . 2_756
O27 Mo7 O26 64.3(4) 2_756 2_756
O30 Mo7 O26 90.1(4) . 2_756
O28 Mo7 O25 158.5(5) . .
O31 Mo7 O25 96.3(4) 2_756 .
O29 Mo7 O25 64.8(4) . .
O27 Mo7 O25 89.1(4) 2_756 .
O30 Mo7 O25 63.4(4) . .
O26 Mo7 O25 39.5(4) 2_756 .
O35 Mo8 O32 102.8(5) . .
O35 Mo8 O34 101.9(4) . .
O32 Mo8 O34 95.5(4) . .
O35 Mo8 O33 100.9(5) . .
O32 Mo8 O33 88.3(3) . .
O34 Mo8 O33 155.4(4) . .
O35 Mo8 O31 98.3(4) . .
O32 Mo8 O31 157.8(5) . .
O34 Mo8 O31 86.8(3) . .
O33 Mo8 O31 80.9(4) . .
O35 Mo8 O24 160.7(4) . 2_756
O32 Mo8 O24 65.9(4) . 2_756
O34 Mo8 O24 95.0(4) . 2_756
O33 Mo8 O24 64.5(4) . 2_756
O31 Mo8 O24 91.9(4) . 2_756
O35 Mo8 O26 157.2(4) . .
O32 Mo8 O26 97.8(4) . .
O34 Mo8 O26 66.2(3) . .
O33 Mo8 O26 89.3(4) . .
O31 Mo8 O26 62.9(4) . .
O24 Mo8 O26 41.0(3) 2_756 .
O38 Mo9 O30 101.8(4) . .
O38 Mo9 O37 102.4(5) . .
O30 Mo9 O37 93.6(4) . .
O38 Mo9 O36 101.6(4) . .
O30 Mo9 O36 90.2(3) . .
O37 Mo9 O36 154.4(5) . .
O38 Mo9 O32 99.8(4) . .
O30 Mo9 O32 158.0(5) . .
O37 Mo9 O32 85.8(3) . .
O36 Mo9 O32 81.4(4) . .
O38 Mo9 O24 157.9(4) . 2_756
O30 Mo9 O24 97.3(4) . 2_756
O37 Mo9 O24 65.1(4) . 2_756
O36 Mo9 O24 89.3(4) . 2_756
O32 Mo9 O24 62.5(4) . 2_756
O38 Mo9 O25 160.1(4) . .
O30 Mo9 O25 65.3(4) . .
O37 Mo9 O25 93.8(5) . .
O36 Mo9 O25 64.9(4) . .
O32 Mo9 O25 92.8(4) . .
O24 Mo9 O25 41.6(3) 2_756 .
O41 Mo10 O27 103.6(5) . .
O41 Mo10 O40 104.5(5) . .
O27 Mo10 O40 93.5(4) . .
O41 Mo10 O34 100.5(4) . .
O27 Mo10 O34 88.4(3) . .
O40 Mo10 O34 153.7(4) . .
O41 Mo10 O39 100.3(5) . .
O27 Mo10 O39 155.2(5) . .
O40 Mo10 O39 86.8(4) . .
O34 Mo10 O39 80.9(4) . .
O41 Mo10 O23 158.2(4) . 2_756
O27 Mo10 O23 95.4(4) . 2_756
O40 Mo10 O23 63.3(4) . 2_756
O34 Mo10 O23 90.4(4) . 2_756
O39 Mo10 O23 62.6(4) . 2_756
O43 Mo11 O33 103.6(4) . 2_756
O43 Mo11 O42 103.7(4) . .
O33 Mo11 O42 92.9(5) 2_756 .
O43 Mo11 O37 99.0(4) . 2_756
O33 Mo11 O37 88.5(4) 2_756 2_756
O42 Mo11 O37 156.2(5) . 2_756
O43 Mo11 O40 99.5(4) . .
O33 Mo11 O40 156.2(5) 2_756 .
O42 Mo11 O40 87.4(4) . .
O37 Mo11 O40 82.0(4) 2_756 .
O43 Mo11 O23 156.0(4) . 2_756
O33 Mo11 O23 97.7(4) 2_756 2_756
O42 Mo11 O23 63.9(4) . 2_756
O37 Mo11 O23 92.3(4) 2_756 2_756
O40 Mo11 O23 61.2(4) . 2_756
O43 Mo11 O24 157.2(4) . .
O33 Mo11 O24 64.2(4) 2_756 .
O42 Mo11 O24 96.4(4) . .
O37 Mo11 O24 63.0(4) 2_756 .
O40 Mo11 O24 92.0(4) . .
O23 Mo11 O24 45.4(4) 2_756 .
O44 Mo12 O39 103.1(5) . .
O44 Mo12 O36 101.5(4) . .
O39 Mo12 O36 94.4(4) . .
O44 Mo12 O42 100.6(5) . .
O39 Mo12 O42 90.0(4) . .
O36 Mo12 O42 155.9(5) . .
O44 Mo12 O29 99.0(4) . .
O39 Mo12 O29 157.6(5) . .
O36 Mo12 O29 84.6(3) . .
O42 Mo12 O29 82.5(4) . .
O44 Mo12 O23 160.2(4) . 2_756
O39 Mo12 O23 65.2(5) . 2_756
O36 Mo12 O23 95.6(4) . 2_756
O42 Mo12 O23 64.9(4) . 2_756
O29 Mo12 O23 92.6(4) . 2_756
N48 Cu1 N48 180.0(6) . 2_655
N48 Cu1 N51 81.3(3) . .
N48 Cu1 N51 98.7(3) 2_655 .
N48 Cu1 N51 98.7(3) . 2_655
N48 Cu1 N51 81.3(3) 2_655 2_655
N51 Cu1 N51 180.0(6) . 2_655
N57 Cu2 N36 91.4(3) 2 .
N57 Cu2 N56 93.5(3) 2 .
N36 Cu2 N56 173.8(3) . .
N57 Cu2 N62 172.8(3) 2 .
N36 Cu2 N62 93.9(3) . .
N56 Cu2 N62 80.9(3) . .
N57 Cu2 OW1 97.9(3) 2 .
N36 Cu2 OW1 89.1(3) . .
N56 Cu2 OW1 94.0(3) . .
N62 Cu2 OW1 87.0(3) . .
N13 Cu3 N12 93.3(3) 2_666 .
N13 Cu3 N18 173.4(3) 2_666 .
N12 Cu3 N18 80.9(3) . .
N13 Cu3 OW2 90.1(4) 2_666 .
N12 Cu3 OW2 139.9(5) . .
N18 Cu3 OW2 92.2(4) . .
N13 Cu3 N1 99.4(3) 2_666 .
N12 Cu3 N1 108.1(3) . .
N18 Cu3 N1 85.6(3) . .
OW2 Cu3 N1 110.7(5) . .
N34 Cu4 N26 171.5(3) . .
N34 Cu4 N29 99.9(3) . .
N26 Cu4 N29 80.6(3) . .
N34 Cu4 N40 80.9(3) . .
N26 Cu4 N40 99.0(3) . .
N29 Cu4 N40 176.9(3) . .
N34 Cu4 N46 86.4(3) . .
N26 Cu4 N46 102.1(3) . .
N29 Cu4 N46 88.8(3) . .
N40 Cu4 N46 88.3(3) . .
N4 Cu5 N24 173.9(3) 2_766 .
N4 Cu5 N3 94.3(3) 2_766 .
N24 Cu5 N3 91.6(3) . .
N4 Cu5 N7 81.1(3) 2_766 2_766
N24 Cu5 N7 93.1(3) . 2_766
N3 Cu5 N7 175.1(3) . 2_766
C5 N1 N2 104.5(6) . .
C5 N1 Cu3 141.4(6) . .
N2 N1 Cu3 111.1(5) . .
N3 N2 N1 110.4(7) . .
N2 N3 N4 108.8(6) . .
N2 N3 Cu5 126.5(6) . .
N4 N3 Cu5 124.6(5) . .
C5 N4 N3 105.2(6) . .
C5 N4 Cu5 113.9(5) . 2_766
N3 N4 Cu5 140.7(5) . 2_766
N4 C5 N1 111.2(7) . .
N4 C5 C6 117.9(7) . .
N1 C5 C6 130.9(7) . .
N7 C6 C11 122.7(8) . .
N7 C6 C5 112.5(7) . .
C11 C6 C5 124.7(8) . .
C8 N7 C6 118.8(8) . .
C8 N7 Cu5 126.8(7) . 2_766
C6 N7 Cu5 114.4(6) . 2_766
N7 C8 C9 122.0(10) . .
N7 C8 H8A 119.0 . .
C9 C8 H8A 119.0 . .
C10 C9 C8 119.2(10) . .
C10 C9 H9A 120.4 . .
C8 C9 H9A 120.4 . .
C9 C10 C11 118.6(10) . .
C9 C10 H10A 120.7 . .
C11 C10 H10A 120.7 . .
C6 C11 C10 118.4(10) . .
C6 C11 H11A 120.8 . .
C10 C11 H11A 120.8 . .
C16 N12 N13 104.7(7) . .
C16 N12 Cu3 113.0(6) . .
N13 N12 Cu3 140.9(6) . .
N14 N13 N12 109.6(7) . .
N14 N13 Cu3 126.0(6) . 2_666
N12 N13 Cu3 124.2(6) . 2_666
N13 N14 N15 108.9(7) . .
C16 N15 N14 104.5(8) . .
N12 C16 N15 112.3(8) . .
N12 C16 C17 118.0(8) . .
N15 C16 C17 129.6(8) . .
N18 C17 C22 122.3(9) . .
N18 C17 C16 112.8(8) . .
C22 C17 C16 124.9(9) . .
C19 N18 C17 118.4(9) . .
C19 N18 Cu3 126.5(7) . .
C17 N18 Cu3 114.9(6) . .
N18 C19 C20 121.0(10) . .
N18 C19 H19A 119.5 . .
C20 C19 H19A 119.5 . .
C21 C20 C19 119.6(10) . .
C21 C20 H20A 120.2 . .
C19 C20 H20A 120.2 . .
C22 C21 C20 119.0(11) . .
C22 C21 H21A 120.5 . .
C20 C21 H21A 120.5 . .
C21 C22 C17 119.4(11) . .
C21 C22 H22A 120.3 . .
C17 C22 H22A 120.3 . .
C27 N23 N24 101.5(8) . .
N25 N24 N23 113.7(7) . .
N25 N24 Cu5 127.6(6) . .
N23 N24 Cu5 118.4(6) . .
N24 N25 N26 105.8(7) . .
N25 N26 C27 105.8(7) . .
N25 N26 Cu4 142.1(6) . .
C27 N26 Cu4 112.1(6) . .
C28 N29 C30 118.3(9) . .
C28 N29 Cu4 115.5(6) . .
C30 N29 Cu4 125.6(7) . .
N23 C27 N26 113.2(8) . .
N23 C27 C28 127.6(9) . .
N26 C27 C28 119.3(8) . .
N29 C28 C33 123.5(10) . .
N29 C28 C27 112.2(8) . .
C33 C28 C27 124.3(10) . .
N29 C30 C31 121.2(10) . .
N29 C30 H30A 119.4 . .
C31 C30 H30A 119.4 . .
C32 C31 C30 119.0(11) . .
C32 C31 H31A 120.5 . .
C30 C31 H31A 120.5 . .
C31 C32 C33 119.8(13) . .
C31 C32 H32A 120.1 . .
C33 C32 H32A 120.1 . .
C28 C33 C32 118.1(13) . .
C28 C33 H33A 120.9 . .
C32 C33 H33A 120.9 . .
N35 N34 C38 107.4(7) . .
N35 N34 Cu4 140.0(6) . .
C38 N34 Cu4 111.3(5) . .
N34 N35 N36 106.5(7) . .
N35 N36 N37 111.7(7) . .
N35 N36 Cu2 127.3(6) . .
N37 N36 Cu2 119.1(6) . .
C38 N37 N36 104.0(8) . .
N37 C38 N34 110.2(8) . .
N37 C38 C39 129.6(9) . .
N34 C38 C39 119.8(8) . .
N40 C39 C44 122.3(8) . .
N40 C39 C38 113.6(8) . .
C44 C39 C38 124.0(8) . .
C39 N40 C41 118.9(8) . .
C39 N40 Cu4 114.2(6) . .
C41 N40 Cu4 126.2(7) . .
C42 C41 N40 120.4(9) . .
C42 C41 H41A 119.8 . .
N40 C41 H41A 119.8 . .
C41 C42 C43 120.8(10) . .
C41 C42 H42A 119.6 . .
C43 C42 H42A 119.6 . .
C44 C43 C42 118.8(10) . .
C44 C43 H43A 120.6 . .
C42 C43 H43A 120.6 . .
C43 C44 C39 118.8(10) . .
C43 C44 H44A 120.6 . .
C39 C44 H44A 120.6 . .
N46 N45 C49 104.6(8) . .
N47 N46 N45 112.3(8) . .
N47 N46 Cu4 125.5(6) . .
N45 N46 Cu4 120.0(6) . .
N46 N47 N48 106.7(8) . .
N47 N48 C49 106.4(8) . .
N47 N48 Cu1 138.6(7) . .
C49 N48 Cu1 114.7(7) . .
N45 C49 N48 110.0(8) . .
N45 C49 C50 130.9(9) . .
N48 C49 C50 118.9(9) . .
N51 C50 C55 125.1(10) . .
N51 C50 C49 111.2(10) . .
C55 C50 C49 123.7(10) . .
C52 N51 C50 116.8(10) . .
C52 N51 Cu1 129.5(8) . .
C50 N51 Cu1 113.4(7) . .
N51 C52 C53 121.0(11) . .
N51 C52 H52A 119.5 . .
C53 C52 H52A 119.5 . .
C54 C53 C52 119.3(11) . .
C54 C53 H53A 120.4 . .
C52 C53 H53A 120.4 . .
C55 C54 C53 120.8(13) . .
C55 C54 H54A 119.6 . .
C53 C54 H54A 119.6 . .
C54 C55 C50 116.8(12) . .
C54 C55 H55A 121.6 . .
C50 C55 H55A 121.6 . .
C60 N56 N57 104.9(6) . .
C60 N56 Cu2 113.9(5) . .
N57 N56 Cu2 141.1(6) . .
N58 N57 N56 108.6(7) . .
N58 N57 Cu2 125.8(6) . 2
N56 N57 Cu2 124.6(5) . 2
N57 N58 N59 110.0(7) . .
C60 N59 N58 105.3(7) . .
N59 C60 N56 111.1(7) . .
N59 C60 C61 131.4(8) . .
N56 C60 C61 117.3(7) . .
N62 C61 C66 123.6(9) . .
N62 C61 C60 112.6(8) . .
C66 C61 C60 123.7(9) . .
C63 N62 C61 118.4(9) . .
C63 N62 Cu2 126.8(7) . .
C61 N62 Cu2 114.6(6) . .
N62 C63 C64 121.6(10) . .
N62 C63 H63A 119.2 . .
C64 C63 H63A 119.2 . .
C65 C64 C63 119.0(11) . .
C65 C64 H64A 120.5 . .
C63 C64 H64A 120.5 . .
C64 C65 C66 121.1(11) . .
C64 C65 H65A 119.5 . .
C66 C65 H65A 119.5 . .
C61 C66 C65 116.1(10) . .
C61 C66 H66A 121.9 . .
C65 C66 H66A 121.9 . .
P1 O1 O4 51.8(6) . 2_565
P1 O1 Mo1 125.8(6) . 2_565
O4 O1 Mo1 74.1(6) 2_565 2_565
P1 O1 Mo4 120.7(6) . 2_565
O4 O1 Mo4 135.8(8) 2_565 2_565
Mo1 O1 Mo4 94.0(4) 2_565 2_565
P1 O1 Mo5 122.2(7) . 2_565
O4 O1 Mo5 131.2(7) 2_565 2_565
Mo1 O1 Mo5 94.4(4) 2_565 2_565
Mo4 O1 Mo5 91.3(4) 2_565 2_565
P1 O2 O4 53.4(6) . 2_565
P1 O2 Mo2 128.5(6) . .
O4 O2 Mo2 75.3(6) 2_565 .
P1 O2 Mo3 121.9(6) . 2_565
O4 O2 Mo3 130.8(7) 2_565 2_565
Mo2 O2 Mo3 93.0(4) . 2_565
P1 O3 O4 51.8(6) . 2_565
P1 O3 Mo6 127.1(6) . .
O4 O3 Mo6 75.5(6) 2_565 .
P1 O3 Mo3 120.8(6) . .
O4 O3 Mo3 137.8(7) 2_565 .
Mo6 O3 Mo3 94.3(4) . .
P1 O3 Mo4 119.9(6) . .
O4 O3 Mo4 128.6(8) 2_565 .
Mo6 O3 Mo4 94.0(4) . .
Mo3 O3 Mo4 92.4(4) . .
P1 O4 O2 59.9(6) . 2_565
P1 O4 O3 60.3(6) . 2_565
O2 O4 O3 98.1(9) 2_565 2_565
P1 O4 O1 59.9(7) . 2_565
O2 O4 O1 97.3(8) 2_565 2_565
O3 O4 O1 96.2(9) 2_565 2_565
Mo5 O6 Mo1 138.9(7) . .
Mo1 O7A Mo4 122.2(8) . .
Mo1 O7B Mo4 151.5(9) . .
Mo1 O8 Mo2 138.5(5) . 2_565
Mo6 O9 Mo1 139.6(5) 2_565 .
Mo3 O11 Mo2 138.7(7) . 2_565
Mo2 O12 Mo5 140.3(6) . .
Mo2 O13 Mo6 141.0(5) . .
Mo6 O14 Mo3 136.1(7) . .
Mo5 O16 Mo3 140.5(5) . 2_565
Mo3 O17 Mo4 140.2(6) . .
Mo4 O18 Mo5 137.9(5) . .
Mo4 O20 Mo6 136.7(7) . .
P2 O23 O26 52.3(5) . 2_756
P2 O23 Mo12 123.7(5) . 2_756
O26 O23 Mo12 132.0(6) 2_756 2_756
P2 O23 Mo10 124.4(6) . 2_756
O26 O23 Mo10 72.2(5) 2_756 2_756
Mo12 O23 Mo10 94.5(4) 2_756 2_756
P2 O23 Mo11 119.6(6) . 2_756
O26 O23 Mo11 132.8(6) 2_756 2_756
Mo12 O23 Mo11 92.9(3) 2_756 2_756
Mo10 O23 Mo11 93.6(3) 2_756 2_756
P2 O24 O26 53.7(5) . 2_756
P2 O24 O25 53.9(5) . 2_756
O26 O24 O25 92.0(7) 2_756 2_756
P2 O24 Mo8 126.2(6) . 2_756
O26 O24 Mo8 72.6(5) 2_756 2_756
O25 O24 Mo8 133.7(7) 2_756 2_756
P2 O24 Mo9 123.3(5) . 2_756
O26 O24 Mo9 140.0(7) 2_756 2_756
O25 O24 Mo9 69.5(5) 2_756 2_756
Mo8 O24 Mo9 94.5(4) 2_756 2_756
P2 O24 Mo11 119.6(6) . .
O26 O24 Mo11 125.7(6) 2_756 .
O25 O24 Mo11 129.5(6) 2_756 .
Mo8 O24 Mo11 92.7(3) 2_756 .
Mo9 O24 Mo11 91.8(3) 2_756 .
P2 O25 O26 56.0(5) . 2_756
P2 O25 O24 56.5(5) . 2_756
O26 O25 O24 95.0(7) 2_756 2_756
P2 O25 Mo7 126.0(6) . .
O26 O25 Mo7 70.2(5) 2_756 .
O24 O25 Mo7 139.6(7) 2_756 .
P2 O25 Mo9 125.2(6) . .
O26 O25 Mo9 131.3(7) 2_756 .
O24 O25 Mo9 68.9(5) 2_756 .
Mo7 O25 Mo9 92.5(4) . .
P2 O26 O25 57.0(5) . 2_756
P2 O26 O24 57.3(5) . 2_756
O25 O26 O24 96.0(7) 2_756 2_756
P2 O26 O23 57.5(5) . 2_756
O25 O26 O23 93.5(7) 2_756 2_756
O24 O26 O23 90.8(7) 2_756 2_756
P2 O26 Mo7 127.1(6) . 2_756
O25 O26 Mo7 70.3(5) 2_756 2_756
O24 O26 Mo7 130.7(6) 2_756 2_756
O23 O26 Mo7 135.7(6) 2_756 2_756
P2 O26 Mo8 123.6(5) . .
O25 O26 Mo8 137.5(6) 2_756 .
O24 O26 Mo8 66.4(5) 2_756 .
O23 O26 Mo8 123.6(6) 2_756 .
Mo7 O26 Mo8 91.6(4) 2_756 .
Mo10 O27 Mo7 140.3(5) . 2_756
Mo7 O29 Mo12 141.5(6) . .
Mo9 O30 Mo7 137.8(6) . .
Mo7 O31 Mo8 138.6(5) 2_756 .
Mo8 O32 Mo9 136.7(6) . .
Mo11 O33 Mo8 137.8(5) 2_756 .
Mo8 O34 Mo10 138.8(5) . .
Mo12 O36 Mo9 139.0(5) . .
Mo9 O37 Mo11 139.9(6) . 2_756
Mo12 O39 Mo10 137.0(7) . .
Mo10 O40 Mo11 141.6(6) . .
Mo11 O42 Mo12 137.7(6) . .
Cu2 OW1 HW1A 109.5 . .
Cu2 OW1 HW1B 109.1 . .
HW1A OW1 HW1B 109.5 . .
Cu3 OW2 HW2A 109.3 . .
Cu3 OW2 HW2B 109.7 . .
HW2A OW2 HW2B 109.5 . .
HW3A OW3 HW3B 109.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O4 1.427(13) .
P1 O4 1.427(13) 2_565
P1 O2 1.538(11) 2_565
P1 O2 1.538(11) .
P1 O1 1.571(12) 2_565
P1 O1 1.571(12) .
P1 O3 1.579(12) 2_565
P1 O3 1.579(12) .
P2 O26 1.495(11) .
P2 O26 1.495(11) 2_756
P2 O25 1.511(11) 2_756
P2 O25 1.511(11) .
P2 O24 1.559(11) .
P2 O24 1.559(11) 2_756
P2 O23 1.594(11) 2_756
P2 O23 1.594(11) .
Mo1 O5 1.663(9) .
Mo1 O7B 1.872(15) .
Mo1 O8 1.805(8) .
Mo1 O9 1.922(7) .
Mo1 O7A 1.898(14) .
Mo1 O6 2.012(10) .
Mo1 O1 2.400(13) 2_565
Mo2 O10 1.655(9) .
Mo2 O12 1.809(9) .
Mo2 O13 1.835(8) .
Mo2 O11 1.972(9) 2_565
Mo2 O8 2.019(8) 2_565
Mo2 O2 2.420(12) .
Mo3 O15 1.656(8) .
Mo3 O11 1.829(12) .
Mo3 O17 1.854(9) .
Mo3 O16 1.965(8) 2_565
Mo3 O14 1.981(11) .
Mo3 O3 2.467(12) .
Mo3 O2 2.483(10) 2_565
Mo4 O19 1.661(7) .
Mo4 O18 1.823(9) .
Mo4 O20 1.860(10) .
Mo4 O7B 1.812(15) .
Mo4 O17 1.951(9) .
Mo4 O7A 2.177(15) .
Mo4 O1 2.484(12) 2_565
Mo4 O3 2.491(11) .
Mo5 O21 1.646(7) .
Mo5 O6 1.822(11) .
Mo5 O16 1.825(8) .
Mo5 O18 1.990(9) .
Mo5 O12 1.996(10) .
Mo5 O1 2.493(12) 2_565
Mo6 O22 1.647(8) .
Mo6 O14 1.838(10) .
Mo6 O9 1.869(7) 2_565
Mo6 O20 1.962(8) .
Mo6 O13 1.984(8) .
Mo6 O3 2.365(11) .
Mo7 O28 1.651(8) .
Mo7 O31 1.818(7) 2_756
Mo7 O29 1.817(8) .
Mo7 O27 1.958(8) 2_756
Mo7 O30 2.012(7) .
Mo7 O26 2.455(10) 2_756
Mo7 O25 2.457(12) .
Mo8 O35 1.652(7) .
Mo8 O32 1.826(8) .
Mo8 O34 1.859(7) .
Mo8 O33 1.987(8) .
Mo8 O31 1.993(8) .
Mo8 O24 2.419(10) 2_756
Mo8 O26 2.517(11) .
Mo9 O38 1.659(7) .
Mo9 O30 1.806(8) .
Mo9 O37 1.847(8) .
Mo9 O36 1.943(7) .
Mo9 O32 2.032(8) .
Mo9 O24 2.465(11) 2_756
Mo9 O25 2.476(11) .
Mo10 O41 1.627(8) .
Mo10 O27 1.823(8) .
Mo10 O40 1.835(9) .
Mo10 O34 1.963(7) .
Mo10 O39 1.981(9) .
Mo10 O23 2.440(11) 2_756
Mo11 O43 1.641(6) .
Mo11 O33 1.833(9) 2_756
Mo11 O42 1.863(9) .
Mo11 O37 1.953(9) 2_756
Mo11 O40 1.960(10) .
Mo11 O23 2.477(10) 2_756
Mo11 O24 2.508(10) .
Mo12 O44 1.656(7) .
Mo12 O39 1.838(10) .
Mo12 O36 1.874(8) .
Mo12 O42 1.927(8) .
Mo12 O29 1.997(9) .
Mo12 O23 2.399(10) 2_756
Cu1 N48 1.929(8) .
Cu1 N48 1.929(8) 2_655
Cu1 N51 2.073(8) .
Cu1 N51 2.073(8) 2_655
Cu2 N57 1.984(7) 2
Cu2 N36 1.980(8) .
Cu2 N56 1.983(7) .
Cu2 N62 2.017(8) .
Cu2 OW1 2.369(8) .
Cu3 N13 1.970(8) 2_666
Cu3 N12 2.010(7) .
Cu3 N18 2.014(8) .
Cu3 OW2 2.021(9) .
Cu3 N1 2.235(7) .
Cu4 N34 2.029(7) .
Cu4 N26 2.034(7) .
Cu4 N29 2.043(8) .
Cu4 N40 2.055(8) .
Cu4 N46 2.206(8) .
Cu5 N4 1.990(7) 2_766
Cu5 N24 1.993(7) .
Cu5 N3 1.994(7) .
Cu5 N7 2.047(7) 2_766
N1 C5 1.340(10) .
N1 N2 1.355(10) .
N2 N3 1.295(9) .
N3 N4 1.364(9) .
N4 C5 1.334(10) .
N4 Cu5 1.990(7) 2_766
C5 C6 1.479(11) .
C6 N7 1.350(11) .
C6 C11 1.363(13) .
N7 C8 1.316(12) .
N7 Cu5 2.047(7) 2_766
C8 C9 1.385(15) .
C8 H8A 0.9300 .
C9 C10 1.382(16) .
C9 H9A 0.9300 .
C10 C11 1.390(14) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
N12 C16 1.318(11) .
N12 N13 1.341(10) .
N13 N14 1.322(11) .
N13 Cu3 1.970(8) 2_666
N14 N15 1.340(11) .
N15 C16 1.340(12) .
C16 C17 1.469(13) .
C17 N18 1.344(12) .
C17 C22 1.379(13) .
N18 C19 1.336(12) .
C19 C20 1.399(16) .
C19 H19A 0.9300 .
C20 C21 1.373(17) .
C20 H20A 0.9300 .
C21 C22 1.353(14) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
N23 C27 1.322(12) .
N23 N24 1.332(11) .
N24 N25 1.316(11) .
N25 N26 1.334(10) .
N26 C27 1.333(11) .
N29 C28 1.339(12) .
N29 C30 1.345(11) .
C27 C28 1.478(13) .
C28 C33 1.368(16) .
C30 C31 1.395(16) .
C30 H30A 0.9300 .
C31 C32 1.37(2) .
C31 H31A 0.9300 .
C32 C33 1.376(18) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
N34 N35 1.324(10) .
N34 C38 1.359(12) .
N35 N36 1.327(11) .
N36 N37 1.348(11) .
N37 C38 1.327(11) .
C38 C39 1.434(12) .
C39 N40 1.348(11) .
C39 C44 1.380(14) .
N40 C41 1.365(11) .
C41 C42 1.363(15) .
C41 H41A 0.9300 .
C42 C43 1.384(16) .
C42 H42A 0.9300 .
C43 C44 1.373(15) .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
N45 N46 1.311(12) .
N45 C49 1.331(12) .
N46 N47 1.309(12) .
N47 N48 1.334(11) .
N48 C49 1.344(12) .
C49 C50 1.463(14) .
C50 N51 1.364(13) .
C50 C55 1.385(16) .
N51 C52 1.335(13) .
C52 C53 1.407(16) .
C52 H52A 0.9300 .
C53 C54 1.390(17) .
C53 H53A 0.9300 .
C54 C55 1.337(17) .
C54 H54A 0.9300 .
C55 H55A 0.9300 .
N56 C60 1.342(10) .
N56 N57 1.351(10) .
N57 N58 1.316(10) .
N57 Cu2 1.984(7) 2
N58 N59 1.333(11) .
N59 C60 1.331(11) .
C60 C61 1.454(12) .
C61 N62 1.358(11) .
C61 C66 1.381(13) .
N62 C63 1.341(12) .
C63 C64 1.397(15) .
C63 H63A 0.9300 .
C64 C65 1.353(17) .
C64 H64A 0.9300 .
C65 C66 1.412(16) .
C65 H65A 0.9300 .
C66 H66A 0.9300 .
O1 O4 1.689(17) 2_565
O1 Mo1 2.400(13) 2_565
O1 Mo4 2.484(12) 2_565
O1 Mo5 2.493(12) 2_565
O2 O4 1.632(16) 2_565
O2 Mo3 2.483(10) 2_565
O3 O4 1.685(17) 2_565
O4 O2 1.632(16) 2_565
O4 O3 1.685(17) 2_565
O4 O1 1.689(17) 2_565
O8 Mo2 2.019(8) 2_565
O9 Mo6 1.869(7) 2_565
O11 Mo2 1.972(9) 2_565
O16 Mo3 1.965(8) 2_565
O23 O26 1.779(15) 2_756
O23 Mo12 2.399(10) 2_756
O23 Mo10 2.440(11) 2_756
O23 Mo11 2.477(10) 2_756
O24 O26 1.731(14) 2_756
O24 O25 1.754(15) 2_756
O24 Mo8 2.419(10) 2_756
O24 Mo9 2.465(11) 2_756
O25 O26 1.660(15) 2_756
O25 O24 1.754(15) 2_756
O26 O25 1.660(15) 2_756
O26 O24 1.731(14) 2_756
O26 O23 1.779(15) 2_756
O26 Mo7 2.455(10) 2_756
O27 Mo7 1.958(8) 2_756
O31 Mo7 1.818(7) 2_756
O33 Mo11 1.833(9) 2_756
O37 Mo11 1.953(9) 2_756
OW1 HW1A 0.8500 .
OW1 HW1B 0.8499 .
OW2 HW2A 0.8500 .
OW2 HW2B 0.8501 .
OW3 HW3A 0.8500 .
OW3 HW3B 0.8499 .
