#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:03:56 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045417.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_7045417
loop_
_publ_author_name
'Han, Zhangang'
'Xin, Xing'
'Zheng, Ran'
'Yu, Haitao'
_publ_section_title
;
 Influence of Pb element on the catalytic properties of
 {P₄Mo₆}-polyoxometalate for redox reactions.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3356
_journal_page_last               3365
_journal_paper_doi               10.1039/c7dt04772j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C39 H98 Co4 Mo24 N6 O134 P16 Pb2'
_chemical_formula_weight         6243.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-10-12 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.747(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.2490(6)
_cell_length_b                   21.8374(6)
_cell_length_c                   16.6022(5)
_cell_measurement_reflns_used    5798
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1538
_cell_measurement_theta_min      3.2459
_cell_volume                     8010.5(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14523
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.252
_exptl_absorpt_coefficient_mu    4.578
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_description       block
_exptl_crystal_F_000             5912
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.827
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       0.000053(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7045
_refine_ls_number_restraints     661
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0557P)²+108.1914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6270
_reflns_number_total             7045
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04772j1.cif
_cod_data_source_block           Co
_cod_depositor_comments
'Adding full bibliography for 7045414--7045417.cif.'
_cod_database_code               7045417
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Mo1 Mo 0.37471(3) 0.21908(3) -0.13127(4) 0.01736(16) Uani 1 1 d . . .
Mo2 Mo 0.28982(3) 0.09715(3) 0.10520(4) 0.01414(16) Uani 1 1 d . . .
Mo3 Mo 0.31178(3) 0.09268(3) -0.04409(4) 0.01482(16) Uani 1 1 d . . .
Mo4 Mo 0.32114(3) 0.23003(3) 0.21879(4) 0.01591(16) Uani 1 1 d . . .
Mo5 Mo 0.39992(3) 0.31681(3) -0.04626(4) 0.01817(17) Uani 1 1 d . . .
Mo6 Mo 0.36908(3) 0.32328(3) 0.15373(4) 0.01842(17) Uani 1 1 d . . .
P1 P 0.41021(8) 0.18724(8) 0.07102(11) 0.0130(4) Uani 1 1 d . . .
P2 P 0.43219(9) 0.07940(9) -0.14699(11) 0.0179(4) Uani 1 1 d . . .
P3 P 0.50278(10) 0.36227(12) 0.10258(15) 0.0362(6) Uani 1 1 d . . .
P4 P 0.37439(8) 0.09543(8) 0.28260(11) 0.0153(4) Uani 1 1 d . . .
Co1 Co 0.2500 0.2500 0.0000 0.0146(3) Uani 1 2 d S . P
Co2 Co 0.5000 0.02097(6) 0.2500 0.0142(3) Uani 1 2 d S T P
Pb1 Pb 0.5000 0.18345(2) 0.2500 0.02133(13) Uani 1 2 d S T P
O1 O 0.3244(2) 0.2690(2) -0.0656(3) 0.0179(11) Uani 1 1 d . . .
O2 O 0.4721(2) 0.1625(2) 0.1015(3) 0.0187(11) Uani 1 1 d . . .
O3 O 0.2960(2) 0.2750(2) 0.1164(3) 0.0171(10) Uani 1 1 d . . .
O4 O 0.4390(2) 0.0417(2) -0.2211(3) 0.0231(12) Uani 1 1 d . . .
O5 O 0.4412(2) 0.0928(2) 0.2718(3) 0.0179(11) Uani 1 1 d . . .
O6 O 0.2562(2) 0.1647(2) 0.1778(3) 0.0187(11) Uani 1 1 d . . .
O7 O 0.3865(2) 0.1633(2) -0.0146(3) 0.0157(10) Uani 1 1 d . . .
O8 O 0.3500(2) 0.0530(2) 0.0529(3) 0.0184(11) Uani 1 1 d . . .
O9 O 0.2660(2) 0.1528(2) 0.0131(3) 0.0155(10) Uani 1 1 d . . .
O10 O 0.3041(2) 0.1548(2) -0.1405(3) 0.0185(11) Uani 1 1 d . . .
O11 O 0.4099(2) 0.2582(2) 0.0679(3) 0.0179(11) Uani 1 1 d . . .
O12 O 0.4647(2) 0.0336(2) 0.1193(3) 0.0203(11) Uani 1 1 d . . .
O13 O 0.3565(2) 0.1617(2) 0.2944(3) 0.0207(11) Uani 1 1 d . . .
O14 O 0.3568(2) 0.3650(2) 0.0404(3) 0.0195(11) Uani 1 1 d . . .
O15 O 0.4898(2) 0.0730(3) -0.0824(3) 0.0278(13) Uani 1 1 d . . .
O16 O 0.4023(2) 0.2654(2) 0.2365(3) 0.0208(11) Uani 1 1 d . . .
O17 O 0.2573(2) 0.0444(3) -0.0826(3) 0.0277(13) Uani 1 1 d . . .
O18 O 0.2300(2) 0.0500(2) 0.1017(3) 0.0236(12) Uani 1 1 d . . .
O19 O 0.4261(2) 0.1473(2) -0.1657(3) 0.0228(12) Uani 1 1 d . . .
O20 O 0.3633(3) 0.0636(2) 0.3640(3) 0.0262(12) Uani 1 1 d . . .
O21 O 0.2826(3) 0.2657(3) 0.2853(3) 0.0287(13) Uani 1 1 d . . .
O22 O 0.3635(2) 0.1690(2) 0.1300(3) 0.0152(10) Uani 1 1 d . . .
O23 O 0.3346(2) 0.0647(2) 0.2131(3) 0.0199(11) Uani 1 1 d . . .
O24 O 0.4507(2) 0.2558(2) -0.0876(3) 0.0223(11) Uani 1 1 d . . .
O25 O 0.3900(2) 0.3707(3) -0.1178(3) 0.0301(13) Uani 1 1 d . . .
O26 O 0.3777(2) 0.0549(2) -0.1075(3) 0.0215(11) Uani 1 1 d . . .
O27 O 0.3398(3) 0.3794(2) 0.2055(3) 0.0286(13) Uani 1 1 d . . .
O28 O 0.3583(3) 0.2502(3) -0.2234(3) 0.0316(13) Uani 1 1 d . . .
O29 O 0.4555(2) 0.3584(3) 0.1599(3) 0.0320(14) Uani 1 1 d . . .
O30 O 0.4784(2) 0.3539(3) 0.0141(3) 0.0293(13) Uani 1 1 d . . .
O31 O 0.5503(4) 0.3089(4) 0.1225(5) 0.071(3) Uani 1 1 d . . .
O32 O 0.5371(5) 0.4208(5) 0.1161(6) 0.092(3) Uani 1 1 d . . .
N1 N 0.9438(5) 0.3035(7) 0.0857(7) 0.036(4) Uani 0.5 1 d G U P
C1 C 0.9155(6) 0.3011(7) 0.0066(7) 0.044(4) Uani 0.5 1 d G U P
C2 C 0.8605(6) 0.3306(7) -0.0137(6) 0.043(4) Uani 0.5 1 d G U P
C3 C 0.8337(5) 0.3626(6) 0.0452(8) 0.044(4) Uani 0.5 1 d G U P
C4 C 0.8621(6) 0.3650(7) 0.1243(7) 0.055(4) Uani 0.5 1 d G U P
C5 C 0.9171(6) 0.3355(7) 0.1446(6) 0.050(4) Uani 0.5 1 d G U P
C6 C 0.7761(10) 0.3986(9) 0.0295(14) 0.058(5) Uani 0.5 1 d D U P
C7 C 0.7201(11) 0.3560(12) 0.0281(17) 0.085(6) Uani 0.5 1 d D U P
C8 C 0.7220(14) 0.2982(14) -0.0249(19) 0.093(7) Uani 0.5 1 d D U P
C13 C 0.3991(17) 0.4994(11) 0.715(2) 0.211(12) Uani 0.5 1 d G U P
H13 H 0.4101 0.5396 0.7277 0.254 Uiso 0.5 1 calc R U P
C9 C 0.4422(12) 0.4580(13) 0.694(2) 0.214(12) Uani 0.5 1 d DG U P
H9 H 0.4820 0.4706 0.6927 0.257 Uiso 0.5 1 calc R U P
C10 C 0.4257(10) 0.3979(13) 0.6750(18) 0.186(12) Uani 0.5 1 d DG U P
C11 C 0.3662(10) 0.3791(11) 0.677(2) 0.198(12) Uani 0.5 1 d DG U P
H11 H 0.3552 0.3388 0.6642 0.237 Uiso 0.5 1 calc R U P
C12 C 0.3232(10) 0.4204(14) 0.698(2) 0.190(12) Uani 0.5 1 d G U P
H12 H 0.2834 0.4078 0.6992 0.228 Uiso 0.5 1 calc R U P
N2 N 0.3396(15) 0.4806(14) 0.717(2) 0.207(12) Uani 0.5 1 d G U P
H2 H 0.3130 0.5062 0.7299 0.248 Uiso 0.5 1 calc R U P
C14 C 0.4816(15) 0.364(2) 0.684(2) 0.189(12) Uani 0.5 1 d D U P
H14A H 0.5135 0.3946 0.6843 0.226 Uiso 0.5 1 calc R U P
H14B H 0.4821 0.3408 0.6345 0.226 Uiso 0.5 1 calc R U P
C15 C 0.5000 0.3228(15) 0.7500 0.198(14) Uani 0.5 2 d DS TU P
H15A H 0.5334 0.2971 0.7380 0.237 Uiso 0.25 1 calc R U P
H15B H 0.4666 0.2971 0.7620 0.237 Uiso 0.25 1 calc R U P
N1' N 0.9414(7) 0.3140(9) 0.0605(13) 0.064(5) Uani 0.5 1 d G U P
C5' C 0.9072(9) 0.3006(9) 0.1231(9) 0.083(6) Uani 0.5 1 d G U P
C4' C 0.8539(8) 0.2673(10) 0.1074(9) 0.082(5) Uani 0.5 1 d G U P
C3' C 0.8347(7) 0.2475(9) 0.0291(11) 0.076(5) Uani 0.5 1 d G U P
C2' C 0.8689(9) 0.2609(10) -0.0336(8) 0.081(5) Uani 0.5 1 d G U P
C1' C 0.9222(8) 0.2941(10) -0.0179(11) 0.074(6) Uani 0.5 1 d G U P
O1W O 0.2687(8) 0.9446(8) 0.2235(9) 0.181(8) Uani 1 1 d . . .
O2W' O 0.6398(13) 0.4631(18) 0.1436(17) 0.185(17) Uani 0.5 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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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'
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
O28 Mo1 O24 105.2(3) . .
O28 Mo1 O1 101.7(2) . .
O24 Mo1 O1 95.3(2) . .
O28 Mo1 O19 97.1(2) . .
O24 Mo1 O19 86.0(2) . .
O1 Mo1 O19 160.1(2) . .
O28 Mo1 O10 97.1(2) . .
O24 Mo1 O10 156.7(2) . .
O1 Mo1 O10 86.6(2) . .
O19 Mo1 O10 84.6(2) . .
O28 Mo1 O7 170.1(2) . .
O24 Mo1 O7 83.92(19) . .
O1 Mo1 O7 80.95(18) . .
O19 Mo1 O7 79.43(19) . .
O10 Mo1 O7 73.44(17) . .
O28 Mo1 Mo5 100.0(2) . .
O24 Mo1 Mo5 47.81(15) . .
O1 Mo1 Mo5 49.08(14) . .
O19 Mo1 Mo5 133.45(15) . .
O10 Mo1 Mo5 134.85(13) . .
O7 Mo1 Mo5 88.94(12) . .
O18 Mo2 O8 105.5(2) . .
O18 Mo2 O9 102.2(2) . .
O8 Mo2 O9 95.6(2) . .
O18 Mo2 O23 96.8(2) . .
O8 Mo2 O23 85.9(2) . .
O9 Mo2 O23 159.76(19) . .
O18 Mo2 O6 96.7(2) . .
O8 Mo2 O6 156.9(2) . .
O9 Mo2 O6 86.02(19) . .
O23 Mo2 O6 84.9(2) . .
O18 Mo2 O22 169.3(2) . .
O8 Mo2 O22 84.39(19) . .
O9 Mo2 O22 80.69(18) . .
O23 Mo2 O22 79.36(18) . .
O6 Mo2 O22 73.06(18) . .
O18 Mo2 Mo3 100.51(18) . .
O8 Mo2 Mo3 48.14(14) . .
O9 Mo2 Mo3 49.09(14) . .
O23 Mo2 Mo3 133.71(15) . .
O6 Mo2 Mo3 134.29(14) . .
O22 Mo2 Mo3 89.21(12) . .
O17 Mo3 O8 105.3(2) . .
O17 Mo3 O9 102.2(2) . .
O8 Mo3 O9 95.7(2) . .
O17 Mo3 O26 94.5(2) . .
O8 Mo3 O26 88.7(2) . .
O9 Mo3 O26 160.9(2) . .
O17 Mo3 O10 97.2(2) . .
O8 Mo3 O10 156.4(2) . .
O9 Mo3 O10 86.37(19) . .
O26 Mo3 O10 82.4(2) . .
O17 Mo3 O7 170.0(2) . .
O8 Mo3 O7 83.41(19) . .
O9 Mo3 O7 81.48(18) . .
O26 Mo3 O7 80.58(19) . .
O10 Mo3 O7 73.59(18) . .
O17 Mo3 Mo2 100.35(19) . .
O8 Mo3 Mo2 48.14(14) . .
O9 Mo3 Mo2 49.20(14) . .
O26 Mo3 Mo2 136.63(14) . .
O10 Mo3 Mo2 134.65(13) . .
O7 Mo3 Mo2 89.07(12) . .
O21 Mo4 O16 104.7(2) . .
O21 Mo4 O3 102.7(2) . .
O16 Mo4 O3 95.4(2) . .
O21 Mo4 O13 97.2(2) . .
O16 Mo4 O13 85.1(2) . .
O3 Mo4 O13 159.22(19) . .
O21 Mo4 O6 98.4(2) . .
O16 Mo4 O6 155.7(2) . .
O3 Mo4 O6 86.8(2) . .
O13 Mo4 O6 84.4(2) . .
O21 Mo4 O22 171.0(2) . .
O16 Mo4 O22 83.28(19) . .
O3 Mo4 O22 80.31(18) . .
O13 Mo4 O22 79.13(18) . .
O6 Mo4 O22 73.19(18) . .
O21 Mo4 Mo6 100.2(2) . .
O16 Mo4 Mo6 48.22(14) . .
O3 Mo4 Mo6 48.92(14) . .
O13 Mo4 Mo6 132.91(15) . .
O6 Mo4 Mo6 134.75(14) . .
O22 Mo4 Mo6 88.19(12) . .
O25 Mo5 O24 105.6(3) . .
O25 Mo5 O1 102.6(2) . .
O24 Mo5 O1 95.7(2) . .
O25 Mo5 O30 95.8(2) . .
O24 Mo5 O30 87.0(2) . .
O1 Mo5 O30 159.8(2) . .
O25 Mo5 O14 95.8(2) . .
O24 Mo5 O14 157.6(2) . .
O1 Mo5 O14 85.8(2) . .
O30 Mo5 O14 84.3(2) . .
O25 Mo5 O11 168.9(2) . .
O24 Mo5 O11 84.5(2) . .
O1 Mo5 O11 80.56(19) . .
O30 Mo5 O11 79.81(19) . .
O14 Mo5 O11 73.68(18) . .
O25 Mo5 Mo1 101.1(2) . .
O24 Mo5 Mo1 48.09(16) . .
O1 Mo5 Mo1 49.28(14) . .
O30 Mo5 Mo1 134.70(17) . .
O14 Mo5 Mo1 134.39(14) . .
O11 Mo5 Mo1 89.10(12) . .
O27 Mo6 O16 104.6(2) . .
O27 Mo6 O3 101.3(2) . .
O16 Mo6 O3 96.1(2) . .
O27 Mo6 O29 96.9(3) . .
O16 Mo6 O29 86.1(2) . .
O3 Mo6 O29 160.5(2) . .
O27 Mo6 O14 97.3(2) . .
O16 Mo6 O14 157.1(2) . .
O3 Mo6 O14 86.2(2) . .
O29 Mo6 O14 84.6(2) . .
O27 Mo6 O11 171.0(2) . .
O16 Mo6 O11 83.69(19) . .
O3 Mo6 O11 81.06(19) . .
O29 Mo6 O11 79.9(2) . .
O14 Mo6 O11 74.12(18) . .
O27 Mo6 Mo4 99.0(2) . .
O16 Mo6 Mo4 48.50(15) . .
O3 Mo6 Mo4 49.29(14) . .
O29 Mo6 Mo4 134.30(17) . .
O14 Mo6 Mo4 134.74(14) . .
O11 Mo6 Mo4 89.11(12) . .
O2 P1 O7 112.6(3) . .
O2 P1 O11 111.6(3) . .
O7 P1 O11 107.9(3) . .
O2 P1 O22 110.3(3) . .
O7 P1 O22 108.1(3) . .
O11 P1 O22 106.0(3) . .
O4 P2 O19 112.5(3) . .
O4 P2 O26 108.6(3) . .
O19 P2 O26 111.7(3) . .
O4 P2 O15 110.8(3) . .
O19 P2 O15 105.7(3) . .
O26 P2 O15 107.4(3) . .
O32 P3 O29 109.7(5) . .
O32 P3 O30 111.6(5) . .
O29 P3 O30 114.2(3) . .
O32 P3 O31 106.3(6) . .
O29 P3 O31 109.1(4) . .
O30 P3 O31 105.6(4) . .
O5 P4 O13 109.1(3) . .
O5 P4 O23 112.5(3) . .
O13 P4 O23 112.2(3) . .
O5 P4 O20 109.9(3) . .
O13 P4 O20 104.0(3) . .
O23 P4 O20 108.8(3) . .
O1 Co1 O1 180.0 . 7
O1 Co1 O3 95.40(19) . .
O1 Co1 O3 84.60(19) 7 .
O1 Co1 O3 84.61(19) . 7
O1 Co1 O3 95.39(19) 7 7
O3 Co1 O3 180.0 . 7
O1 Co1 O9 83.41(18) . 7
O1 Co1 O9 96.59(18) 7 7
O3 Co1 O9 84.03(18) . 7
O3 Co1 O9 95.97(18) 7 7
O1 Co1 O9 96.59(18) . .
O1 Co1 O9 83.41(18) 7 .
O3 Co1 O9 95.97(18) . .
O3 Co1 O9 84.03(18) 7 .
O9 Co1 O9 180.0 7 .
O4 Co2 O4 94.9(3) 6_556 5_655
O4 Co2 O5 173.7(2) 6_556 2_655
O4 Co2 O5 90.9(2) 5_655 2_655
O4 Co2 O5 90.9(2) 6_556 .
O4 Co2 O5 173.7(2) 5_655 .
O5 Co2 O5 83.4(3) 2_655 .
O4 Co2 O12 91.27(19) 6_556 2_655
O4 Co2 O12 98.30(19) 5_655 2_655
O5 Co2 O12 85.41(19) 2_655 2_655
O5 Co2 O12 84.04(19) . 2_655
O4 Co2 O12 98.30(19) 6_556 .
O4 Co2 O12 91.27(19) 5_655 .
O5 Co2 O12 84.04(19) 2_655 .
O5 Co2 O12 85.41(19) . .
O12 Co2 O12 165.9(3) 2_655 .
O5 Pb1 O5 70.4(2) . 2_655
O5 Pb1 O2 77.32(16) . 2_655
O5 Pb1 O2 85.54(17) 2_655 2_655
O5 Pb1 O2 85.54(17) . .
O5 Pb1 O2 77.32(16) 2_655 .
O2 Pb1 O2 159.0(2) 2_655 .
Mo5 O1 Mo1 81.63(19) . .
Mo5 O1 Co1 136.0(3) . .
Mo1 O1 Co1 134.4(2) . .
P1 O2 Pb1 111.9(3) . .
Mo6 O3 Mo4 81.79(17) . .
Mo6 O3 Co1 134.9(3) . .
Mo4 O3 Co1 134.5(3) . .
P2 O4 Co2 134.4(3) . 5_655
P4 O5 Co2 133.4(3) . .
P4 O5 Pb1 122.6(3) . .
Co2 O5 Pb1 103.06(19) . .
Mo4 O6 Mo2 112.9(2) . .
P1 O7 Mo1 126.4(3) . .
P1 O7 Mo3 126.0(3) . .
Mo1 O7 Mo3 99.82(18) . .
Mo3 O8 Mo2 83.72(19) . .
Mo3 O9 Mo2 81.71(18) . .
Mo3 O9 Co1 133.9(2) . .
Mo2 O9 Co1 135.1(2) . .
Mo3 O10 Mo1 112.7(2) . .
P1 O11 Mo6 127.1(3) . .
P1 O11 Mo5 126.1(3) . .
Mo6 O11 Mo5 99.41(18) . .
P4 O13 Mo4 134.7(3) . .
Mo6 O14 Mo5 112.2(2) . .
Mo6 O16 Mo4 83.28(19) . .
P2 O19 Mo1 136.5(3) . .
P1 O22 Mo2 125.6(3) . .
P1 O22 Mo4 127.9(3) . .
Mo2 O22 Mo4 100.20(18) . .
P4 O23 Mo2 133.0(3) . .
Mo5 O24 Mo1 84.1(2) . .
P2 O26 Mo3 135.8(3) . .
P3 O29 Mo6 135.1(3) . .
P3 O30 Mo5 134.5(3) . .
C5' N1 C1 104.6(10) . .
C5' N1 C5 38.2(12) . .
C1 N1 C5 120.0 . .
C5' N1 C1' 114.9(15) . .
C1 N1 C1' 11.7(8) . .
C5 N1 C1' 131.5(9) . .
N1' C1 C2 117.7(15) . .
N1' C1 N1 15.5(13) . .
C2 C1 N1 120.0 . .
N1' C1 C2' 148(2) . .
C2 C1 C2' 67.0(12) . .
N1 C1 C2' 132.4(11) . .
N1' C1 C5' 42.6(7) . .
C2 C1 C5' 93.4(7) . .
N1 C1 C5' 32.2(7) . .
C2' C1 C5' 107.6(12) . .
C1 C2 C3 120.0 . .
C1 C2 C2' 58.6(11) . .
C3 C2 C2' 134.8(11) . .
C1 C2 C1' 16.5(8) . .
C3 C2 C1' 136.3(9) . .
C2' C2 C1' 52.0(8) . .
C4 C3 C2 120.0 . .
C4 C3 C6 115.3(12) . .
C2 C3 C6 124.7(12) . .
C3 C4 C5 120.0 . .
C3 C4 C5' 99.1(6) . .
C5 C4 C5' 29.5(7) . .
C5' C5 C4 97.9(17) . .
C5' C5 N1 51.1(16) . .
C4 C5 N1 120.0 . .
C5' C5 N1' 58.8(15) . .
C4 C5 N1' 107.4(8) . .
N1 C5 N1' 15.8(9) . .
C3 C6 C7 110.9(17) . .
C8 C7 C6 115(2) . .
C7 C8 C3' 117(3) . 7_655
C9 C13 N2 120.0 . .
C9 C13 H13 120.0 . .
N2 C13 H13 120.0 . .
C13 C9 C10 120.0 . .
C13 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 C14 131(2) . .
C9 C10 C14 105(3) . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 N2 120.0 . .
C11 C12 H12 120.0 . .
N2 C12 H12 120.0 . .
C12 N2 C13 120.0 . .
C12 N2 H2 120.0 . .
C13 N2 H2 120.0 . .
C10 C14 C15 124.4(13) . .
C10 C14 H14A 106.2 . .
C15 C14 H14A 106.2 . .
C10 C14 H14B 106.2 . .
C15 C14 H14B 106.2 . .
H14A C14 H14B 106.4 . .
C14 C15 C14 102(5) . 2_656
C14 C15 H15A 111.3 . .
C14 C15 H15A 111.3 2_656 .
C14 C15 H15B 111.3 . .
C14 C15 H15B 111.3 2_656 .
H15A C15 H15B 109.2 . .
C1 N1' C5' 106.8(11) . .
C1 N1' C1' 15.5(11) . .
C5' N1' C1' 120.0 . .
C1 N1' C5 127.4(17) . .
C5' N1' C5 31.9(10) . .
C1' N1' C5 142.9(10) . .
C5 C5' N1 91(2) . .
C5 C5' N1' 89(2) . .
N1 C5' N1' 17.0(12) . .
C5 C5' C4' 135(2) . .
N1 C5' C4' 127.4(13) . .
N1' C5' C4' 120.0 . .
C5 C5' C4 52.7(14) . .
N1 C5' C4 115.8(17) . .
N1' C5' C4 101.9(12) . .
C4' C5' C4 86.7(12) . .
C5 C5' C1 110.8(18) . .
N1 C5' C1 43.2(7) . .
N1' C5' C1 30.6(7) . .
C4' C5' C1 89.7(7) . .
C4 C5' C1 97.3(10) . .
C3' C4' C5' 120.0 . .
C4' C3' C2' 120.0 . .
C4' C3' C8 112.8(16) . 7_655
C2' C3' C8 126.6(16) . 7_655
C3' C2' C1' 120.0 . .
C3' C2' C1 101.9(7) . .
C1' C2' C1 19.0(8) . .
C3' C2' C2 87.6(9) . .
C1' C2' C2 64.9(10) . .
C1 C2' C2 54.4(9) . .
C2' C1' N1' 120.0 . .
C2' C1' C2 63.2(10) . .
N1' C1' C2 88.5(9) . .
C2' C1' N1 112.1(8) . .
N1' C1' N1 11.7(9) . .
C2 C1' N1 92.1(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O28 1.674(5) .
Mo1 O24 1.933(5) .
Mo1 O1 1.979(5) .
Mo1 O19 2.060(5) .
Mo1 O10 2.099(5) .
Mo1 O7 2.278(5) .
Mo1 Mo5 2.5836(9) .
Mo2 O18 1.677(5) .
Mo2 O8 1.936(5) .
Mo2 O9 1.977(5) .
Mo2 O23 2.069(5) .
Mo2 O6 2.096(5) .
Mo2 O22 2.271(5) .
Mo2 Mo3 2.5839(8) .
Mo3 O17 1.676(5) .
Mo3 O8 1.936(5) .
Mo3 O9 1.973(5) .
Mo3 O26 2.074(5) .
Mo3 O10 2.090(5) .
Mo3 O7 2.278(5) .
Mo4 O21 1.669(5) .
Mo4 O16 1.955(5) .
Mo4 O3 1.986(5) .
Mo4 O13 2.045(5) .
Mo4 O6 2.087(5) .
Mo4 O22 2.273(5) .
Mo4 Mo6 2.5927(9) .
Mo5 O25 1.668(5) .
Mo5 O24 1.924(5) .
Mo5 O1 1.973(5) .
Mo5 O30 2.073(5) .
Mo5 O14 2.103(5) .
Mo5 O11 2.276(5) .
Mo6 O27 1.673(5) .
Mo6 O16 1.947(5) .
Mo6 O3 1.975(5) .
Mo6 O29 2.061(6) .
Mo6 O14 2.079(5) .
Mo6 O11 2.276(5) .
P1 O2 1.510(5) .
P1 O7 1.548(5) .
P1 O11 1.551(5) .
P1 O22 1.561(5) .
P2 O4 1.502(5) .
P2 O19 1.519(5) .
P2 O26 1.540(5) .
P2 O15 1.578(5) .
P3 O32 1.492(8) .
P3 O29 1.502(6) .
P3 O30 1.516(6) .
P3 O31 1.581(8) .
P4 O5 1.519(5) .
P4 O13 1.521(5) .
P4 O23 1.525(5) .
P4 O20 1.565(5) .
Co1 O1 2.126(5) .
Co1 O1 2.126(5) 7
Co1 O3 2.149(5) .
Co1 O3 2.149(5) 7
Co1 O9 2.158(5) 7
Co1 O9 2.158(5) .
Co2 O4 2.025(5) 6_556
Co2 O4 2.025(5) 5_655
Co2 O5 2.101(5) 2_655
Co2 O5 2.101(5) .
Co2 O12 2.236(5) 2_655
Co2 O12 2.236(5) .
Pb1 O5 2.424(5) .
Pb1 O5 2.424(5) 2_655
Pb1 O2 2.513(5) 2_655
Pb1 O2 2.513(5) .
O4 Co2 2.025(5) 5_655
N1 C5' 1.08(2) .
N1 C1 1.3900 .
N1 C5 1.3900 .
N1 C1' 1.74(2) .
C1 N1' 1.04(2) .
C1 C2 1.3900 .
C1 C2' 1.46(3) .
C1 C5' 1.965(19) .
C2 C3 1.3900 .
C2 C2' 1.57(3) .
C2 C1' 1.60(3) .
C3 C4 1.3900 .
C3 C6 1.50(2) .
C4 C5 1.3900 .
C4 C5' 1.73(3) .
C5 C5' 0.86(2) .
C5 N1' 1.63(3) .
C6 C7 1.553(10) .
C7 C8 1.542(10) .
C8 C3' 1.60(5) 7_655
C13 C9 1.3900 .
C13 N2 1.3900 .
C13 H13 0.9300 .
C9 C10 1.3900 .
C9 H9 0.9300 .
C10 C11 1.3900 .
C10 C14 1.435(10) .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 N2 1.3900 .
C12 H12 0.9300 .
N2 H2 0.8600 .
C14 C15 1.445(10) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C14 1.445(10) 2_656
C15 H15A 0.9700 .
C15 H15B 0.9700 .
N1' C5' 1.3900 .
N1' C1' 1.3900 .
C5' C4' 1.3900 .
C4' C3' 1.3900 .
C3' C2' 1.3900 .
C3' C8 1.60(3) 7_655
C2' C1' 1.3900 .
