#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:03:56 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045416.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_7045416
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 H94 Cd4 Mo24 N6 O132 P16 Pb2'
_chemical_formula_weight         6421.16
_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                 96.517(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.7005(7)
_cell_length_b                   22.0511(6)
_cell_length_c                   16.6886(6)
_cell_measurement_reflns_used    7002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3074
_cell_measurement_theta_min      3.2043
_cell_volume                     8299.8(5)
_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_measured_fraction_theta_full 0.972
_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  0.0376
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14624
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         3.211
_exptl_absorpt_coefficient_mu    4.530
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_T_min  0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_description       block
_exptl_crystal_F_000             6036
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.661
_refine_diff_density_min         -2.209
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7284
_refine_ls_number_restraints     667
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0546
_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)+(0.0836P)²+162.6245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6419
_reflns_number_total             7284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04772j1.cif
_cod_data_source_block           Cd
_cod_depositor_comments
'Adding full bibliography for 7045414--7045417.cif.'
_cod_database_code               7045416
_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 0.37725(4) 0.21910(4) -0.12818(5) 0.0231(2) Uani 1 1 d . . .
Mo2 Mo 0.29176(3) 0.09671(3) 0.10876(5) 0.01487(19) Uani 1 1 d . . .
Mo3 Mo 0.31415(4) 0.09172(3) -0.04027(5) 0.01643(19) Uani 1 1 d . . .
Mo4 Mo 0.32005(4) 0.23101(4) 0.22229(5) 0.0188(2) Uani 1 1 d . . .
Mo5 Mo 0.40066(4) 0.31726(4) -0.04396(6) 0.0246(2) Uani 1 1 d . . .
Mo6 Mo 0.36773(4) 0.32359(4) 0.15706(6) 0.0244(2) Uani 1 1 d . . .
P1 P 0.40767(10) 0.18908(10) 0.07430(14) 0.0143(5) Uani 1 1 d . . .
P2 P 0.43282(12) 0.07996(12) -0.14191(15) 0.0241(6) Uani 1 1 d . . .
P3 P 0.49976(15) 0.36109(15) 0.1068(2) 0.0489(9) Uani 1 1 d . . .
P4 P 0.37447(10) 0.09907(11) 0.28507(14) 0.0163(5) Uani 1 1 d . . .
Cd1 Cd 0.2500 0.2500 0.0000 0.0167(2) Uani 1 2 d S . P
Cd2 Cd 0.5000 0.02175(4) 0.2500 0.0197(2) Uani 1 2 d S T P
Pb1 Pb 0.5000 0.18738(2) 0.2500 0.02705(17) Uani 1 2 d S T P
O1 O 0.3269(3) 0.2717(3) -0.0695(4) 0.0205(14) Uani 1 1 d . . .
O2 O 0.4687(3) 0.1657(3) 0.1038(4) 0.0199(14) Uani 1 1 d . . .
O3 O 0.2953(3) 0.2771(3) 0.1235(4) 0.0206(14) Uani 1 1 d . . .
O4 O 0.4349(3) 0.0448(4) -0.2190(5) 0.0365(19) Uani 1 1 d . . .
O5 O 0.4397(3) 0.1000(3) 0.2725(4) 0.0217(14) Uani 1 1 d . . .
O6 O 0.2577(3) 0.1655(3) 0.1782(4) 0.0199(14) Uani 1 1 d . . .
O7 O 0.3850(3) 0.1647(3) -0.0101(4) 0.0174(13) Uani 1 1 d . . .
O8 O 0.3521(3) 0.0546(3) 0.0571(4) 0.0178(13) Uani 1 1 d . . .
O9 O 0.2662(3) 0.1486(3) 0.0150(4) 0.0168(13) Uani 1 1 d . . .
O10 O 0.3080(3) 0.1544(3) -0.1360(4) 0.0213(14) Uani 1 1 d . . .
O11 O 0.4062(3) 0.2590(3) 0.0700(4) 0.0191(14) Uani 1 1 d . . .
O12 O 0.4659(3) 0.0385(3) 0.1099(4) 0.0278(16) Uani 1 1 d . . .
O13 O 0.3531(3) 0.1630(3) 0.2981(4) 0.0238(15) Uani 1 1 d . . .
O14 O 0.3568(3) 0.3636(3) 0.0426(4) 0.0261(16) Uani 1 1 d . . .
O15 O 0.4906(3) 0.0707(3) -0.0819(5) 0.0347(18) Uani 1 1 d . . .
O16 O 0.3992(3) 0.2654(3) 0.2387(4) 0.0253(15) Uani 1 1 d . . .
O17 O 0.2632(3) 0.0422(3) -0.0803(5) 0.0342(18) Uani 1 1 d . . .
O18 O 0.2350(3) 0.0485(3) 0.1081(5) 0.0298(16) Uani 1 1 d . . .
O19 O 0.4295(3) 0.1477(3) -0.1571(5) 0.0339(18) Uani 1 1 d . . .
O20 O 0.3664(3) 0.0654(3) 0.3667(4) 0.0297(16) Uani 1 1 d . . .
O21 O 0.2823(4) 0.2655(4) 0.2897(5) 0.0368(19) Uani 1 1 d . . .
O22 O 0.3618(3) 0.1705(3) 0.1324(4) 0.0155(13) Uani 1 1 d . . .
O23 O 0.3366(3) 0.0663(3) 0.2168(4) 0.0209(14) Uani 1 1 d . . .
O24 O 0.4509(3) 0.2551(3) -0.0814(5) 0.0327(18) Uani 1 1 d . . .
O25 O 0.3934(4) 0.3711(3) -0.1147(5) 0.041(2) Uani 1 1 d . . .
O26 O 0.3807(3) 0.0557(3) -0.1001(4) 0.0311(17) Uani 1 1 d . . .
O27 O 0.3410(4) 0.3803(3) 0.2084(5) 0.041(2) Uani 1 1 d . . .
O28 O 0.3640(4) 0.2474(4) -0.2216(5) 0.040(2) Uani 1 1 d . . .
O29 O 0.4524(3) 0.3569(3) 0.1627(5) 0.040(2) Uani 1 1 d . . .
O30 O 0.4764(3) 0.3539(4) 0.0195(5) 0.045(2) Uani 1 1 d . . .
O31 O 0.5451(5) 0.3061(5) 0.1242(7) 0.073(3) Uani 1 1 d . . .
O32 O 0.5335(6) 0.4194(6) 0.1222(10) 0.102(5) Uani 1 1 d . . .
N1 N 0.9475(6) 0.3060(9) 0.0876(11) 0.047(5) Uani 0.5 1 d G U P
C1 C 0.9189(7) 0.2988(9) 0.0101(10) 0.046(5) Uani 0.5 1 d G U P
C2 C 0.8639(6) 0.3257(8) -0.0111(7) 0.037(4) Uani 0.5 1 d G U P
C3 C 0.8375(6) 0.3596(8) 0.0453(9) 0.041(4) Uani 0.5 1 d G U P
C4 C 0.8662(7) 0.3668(8) 0.1228(8) 0.051(5) Uani 0.5 1 d G U P
C5 C 0.9211(7) 0.3400(9) 0.1440(8) 0.045(5) Uani 0.5 1 d G U P
C6 C 0.7867(12) 0.3999(11) 0.0296(16) 0.053(5) Uani 0.5 1 d D U P
C7 C 0.7312(13) 0.3604(14) 0.036(2) 0.084(7) Uani 0.5 1 d D U P
C8 C 0.7259(15) 0.2969(15) -0.004(2) 0.073(7) Uani 0.5 1 d D U P
C13 C 0.3995(15) 0.5051(9) 0.720(2) 0.159(12) Uani 0.5 1 d G U P
H13 H 0.4102 0.5451 0.7323 0.191 Uiso 0.5 1 calc R U P
C9 C 0.4409(12) 0.4651(11) 0.695(3) 0.167(12) Uani 0.5 1 d DG U P
H9 H 0.4793 0.4783 0.6899 0.201 Uiso 0.5 1 calc R U P
C10 C 0.4251(10) 0.4053(11) 0.6768(18) 0.142(11) Uani 0.5 1 d DG U P
C11 C 0.3678(9) 0.3856(9) 0.684(2) 0.138(11) Uani 0.5 1 d DG U P
H11 H 0.3571 0.3456 0.6721 0.166 Uiso 0.5 1 calc R U P
C12 C 0.3264(10) 0.4256(11) 0.710(2) 0.141(12) Uani 0.5 1 d G U P
H12 H 0.2880 0.4124 0.7145 0.169 Uiso 0.5 1 calc R U P
N2 N 0.3423(14) 0.4853(11) 0.728(2) 0.162(12) Uani 0.5 1 d G U P
H2 H 0.3166 0.5101 0.7433 0.195 Uiso 0.5 1 calc R U P
C14 C 0.4792(15) 0.3703(19) 0.6810(18) 0.143(12) Uani 0.5 1 d D U P
H14A H 0.5108 0.3986 0.6738 0.172 Uiso 0.5 1 calc R U P
H14B H 0.4755 0.3439 0.6342 0.172 Uiso 0.5 1 calc R U P
C15 C 0.5000 0.3326(14) 0.7500 0.140(14) Uani 0.5 2 d DS TU P
H15A H 0.4680 0.3068 0.7636 0.168 Uiso 0.25 1 calc R U P
H15B H 0.5320 0.3068 0.7364 0.168 Uiso 0.25 1 calc R U P
N1' N 0.9418(7) 0.3056(10) 0.0708(13) 0.049(5) Uani 0.5 1 d G U P
C5' C 0.9039(8) 0.2918(10) 0.1281(9) 0.060(5) Uani 0.5 1 d G U P
C4' C 0.8510(8) 0.2615(10) 0.1052(10) 0.063(5) Uani 0.5 1 d G U P
C3' C 0.8360(7) 0.2449(10) 0.0252(11) 0.058(5) Uani 0.5 1 d G U P
C2' C 0.8739(9) 0.2587(11) -0.0321(9) 0.062(5) Uani 0.5 1 d G U P
C1' C 0.9268(8) 0.2890(11) -0.0092(11) 0.064(6) Uani 0.5 1 d G U P
O1W O 0.2746(11) 0.9463(12) 0.2249(15) 0.225(15) 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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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 106.2(4) . .
O28 Mo1 O1 101.0(3) . .
O24 Mo1 O1 94.7(3) . .
O28 Mo1 O19 96.5(3) . .
O24 Mo1 O19 85.1(3) . .
O1 Mo1 O19 161.8(3) . .
O28 Mo1 O10 98.1(4) . .
O24 Mo1 O10 154.7(3) . .
O1 Mo1 O10 87.6(3) . .
O19 Mo1 O10 85.0(3) . .
O28 Mo1 O7 169.0(3) . .
O24 Mo1 O7 83.6(3) . .
O1 Mo1 O7 82.7(2) . .
O19 Mo1 O7 79.2(3) . .
O10 Mo1 O7 71.6(2) . .
O28 Mo1 Mo5 101.4(3) . .
O24 Mo1 Mo5 47.6(2) . .
O1 Mo1 Mo5 48.33(19) . .
O19 Mo1 Mo5 132.4(2) . .
O10 Mo1 Mo5 134.35(18) . .
O7 Mo1 Mo5 88.84(16) . .
O18 Mo2 O8 106.0(3) . .
O18 Mo2 O9 101.9(3) . .
O8 Mo2 O9 94.9(3) . .
O18 Mo2 O23 95.8(3) . .
O8 Mo2 O23 86.0(3) . .
O9 Mo2 O23 161.2(2) . .
O18 Mo2 O6 97.5(3) . .
O8 Mo2 O6 155.8(3) . .
O9 Mo2 O6 85.7(2) . .
O23 Mo2 O6 85.9(3) . .
O18 Mo2 O22 168.2(3) . .
O8 Mo2 O22 84.5(2) . .
O9 Mo2 O22 81.9(2) . .
O23 Mo2 O22 79.5(2) . .
O6 Mo2 O22 71.5(2) . .
O18 Mo2 Mo3 101.6(3) . .
O8 Mo2 Mo3 47.79(18) . .
O9 Mo2 Mo3 48.44(17) . .
O23 Mo2 Mo3 133.43(19) . .
O6 Mo2 Mo3 132.91(18) . .
O22 Mo2 Mo3 89.26(16) . .
O17 Mo3 O8 106.3(3) . .
O17 Mo3 O9 102.1(3) . .
O8 Mo3 O9 95.4(3) . .
O17 Mo3 O26 93.9(4) . .
O8 Mo3 O26 87.9(3) . .
O9 Mo3 O26 162.1(3) . .
O17 Mo3 O10 98.2(3) . .
O8 Mo3 O10 154.3(3) . .
O9 Mo3 O10 86.8(3) . .
O26 Mo3 O10 82.8(3) . .
O17 Mo3 O7 169.2(3) . .
O8 Mo3 O7 83.0(2) . .
O9 Mo3 O7 82.0(2) . .
O26 Mo3 O7 80.9(3) . .
O10 Mo3 O7 71.9(2) . .
O17 Mo3 Mo2 102.0(3) . .
O8 Mo3 Mo2 47.89(18) . .
O9 Mo3 Mo2 48.87(18) . .
O26 Mo3 Mo2 135.6(2) . .
O10 Mo3 Mo2 134.09(18) . .
O7 Mo3 Mo2 88.22(16) . .
O21 Mo4 O16 105.3(4) . .
O21 Mo4 O3 102.1(3) . .
O16 Mo4 O3 95.0(3) . .
O21 Mo4 O13 95.5(3) . .
O16 Mo4 O13 86.1(3) . .
O3 Mo4 O13 161.3(3) . .
O21 Mo4 O6 99.9(3) . .
O16 Mo4 O6 153.7(3) . .
O3 Mo4 O6 86.9(3) . .
O13 Mo4 O6 84.1(3) . .
O21 Mo4 O22 170.7(3) . .
O16 Mo4 O22 82.8(3) . .
O3 Mo4 O22 81.5(2) . .
O13 Mo4 O22 80.2(2) . .
O6 Mo4 O22 71.5(2) . .
O21 Mo4 Mo6 101.1(3) . .
O16 Mo4 Mo6 47.99(19) . .
O3 Mo4 Mo6 48.42(19) . .
O13 Mo4 Mo6 133.7(2) . .
O6 Mo4 Mo6 133.56(18) . .
O22 Mo4 Mo6 87.70(16) . .
O25 Mo5 O24 106.9(4) . .
O25 Mo5 O1 101.4(3) . .
O24 Mo5 O1 95.0(3) . .
O25 Mo5 O30 95.4(4) . .
O24 Mo5 O30 87.5(4) . .
O1 Mo5 O30 161.5(3) . .
O25 Mo5 O14 97.0(4) . .
O24 Mo5 O14 155.1(3) . .
O1 Mo5 O14 86.5(3) . .
O30 Mo5 O14 83.7(3) . .
O25 Mo5 O11 168.4(4) . .
O24 Mo5 O11 83.8(3) . .
O1 Mo5 O11 81.8(3) . .
O30 Mo5 O11 80.2(3) . .
O14 Mo5 O11 71.9(2) . .
O25 Mo5 Mo1 102.2(3) . .
O24 Mo5 Mo1 47.7(2) . .
O1 Mo5 Mo1 48.58(19) . .
O30 Mo5 Mo1 134.8(3) . .
O14 Mo5 Mo1 133.62(18) . .
O11 Mo5 Mo1 88.29(16) . .
O27 Mo6 O16 105.1(3) . .
O27 Mo6 O3 101.3(4) . .
O16 Mo6 O3 94.9(3) . .
O27 Mo6 O29 95.8(4) . .
O16 Mo6 O29 86.3(3) . .
O3 Mo6 O29 161.9(3) . .
O27 Mo6 O14 98.1(3) . .
O16 Mo6 O14 155.8(3) . .
O3 Mo6 O14 87.2(3) . .
O29 Mo6 O14 84.5(3) . .
O27 Mo6 O11 169.8(3) . .
O16 Mo6 O11 84.1(3) . .
O3 Mo6 O11 82.0(2) . .
O29 Mo6 O11 80.1(3) . .
O14 Mo6 O11 72.3(2) . .
O27 Mo6 Mo4 100.4(3) . .
O16 Mo6 Mo4 47.8(2) . .
O3 Mo6 Mo4 48.44(19) . .
O29 Mo6 Mo4 133.9(2) . .
O14 Mo6 Mo4 134.42(18) . .
O11 Mo6 Mo4 89.06(15) . .
O2 P1 O7 112.2(4) . .
O2 P1 O11 111.8(4) . .
O7 P1 O11 107.6(4) . .
O2 P1 O22 111.2(4) . .
O7 P1 O22 107.5(3) . .
O11 P1 O22 106.2(4) . .
O4 P2 O19 111.7(5) . .
O4 P2 O26 108.0(5) . .
O19 P2 O26 113.1(4) . .
O4 P2 O15 111.9(4) . .
O19 P2 O15 104.9(5) . .
O26 P2 O15 107.2(4) . .
O30 P3 O32 111.9(7) . .
O30 P3 O29 113.3(5) . .
O32 P3 O29 109.5(8) . .
O30 P3 O31 104.2(6) . .
O32 P3 O31 108.2(7) . .
O29 P3 O31 109.4(6) . .
O13 P4 O5 109.9(4) . .
O13 P4 O23 112.6(4) . .
O5 P4 O23 112.2(4) . .
O13 P4 O20 104.0(4) . .
O5 P4 O20 109.6(4) . .
O23 P4 O20 108.0(4) . .
O1 Cd1 O1 180.0 . 7
O1 Cd1 O9 98.1(2) . .
O1 Cd1 O9 81.9(2) 7 .
O1 Cd1 O9 81.9(2) . 7
O1 Cd1 O9 98.1(2) 7 7
O9 Cd1 O9 180.0 . 7
O1 Cd1 O3 96.5(2) . .
O1 Cd1 O3 83.5(2) 7 .
O9 Cd1 O3 96.2(2) . .
O9 Cd1 O3 83.8(2) 7 .
O1 Cd1 O3 83.5(2) . 7
O1 Cd1 O3 96.5(2) 7 7
O9 Cd1 O3 83.8(2) . 7
O9 Cd1 O3 96.2(2) 7 7
O3 Cd1 O3 180.0 . 7
O4 Cd2 O4 95.7(5) 6_556 5_655
O4 Cd2 O5 92.0(3) 6_556 .
O4 Cd2 O5 172.0(3) 5_655 .
O4 Cd2 O5 172.0(3) 6_556 2_655
O4 Cd2 O5 92.0(3) 5_655 2_655
O5 Cd2 O5 80.5(3) . 2_655
O4 Cd2 O12 100.4(3) 6_556 .
O4 Cd2 O12 91.4(3) 5_655 .
O5 Cd2 O12 84.9(2) . .
O5 Cd2 O12 81.7(2) 2_655 .
O4 Cd2 O12 91.4(3) 6_556 2_655
O4 Cd2 O12 100.4(3) 5_655 2_655
O5 Cd2 O12 81.7(2) . 2_655
O5 Cd2 O12 84.9(2) 2_655 2_655
O12 Cd2 O12 162.4(3) . 2_655
O5 Pb1 O5 74.3(3) 2_655 .
O5 Pb1 O2 84.0(2) 2_655 2_655
O5 Pb1 O2 78.4(2) . 2_655
O5 Pb1 O2 78.4(2) 2_655 .
O5 Pb1 O2 84.0(2) . .
O2 Pb1 O2 158.0(3) 2_655 .
Mo5 O1 Mo1 83.1(2) . .
Mo5 O1 Cd1 133.6(3) . .
Mo1 O1 Cd1 131.3(3) . .
P1 O2 Pb1 113.6(4) . .
Mo6 O3 Mo4 83.1(2) . .
Mo6 O3 Cd1 132.3(3) . .
Mo4 O3 Cd1 132.9(3) . .
P2 O4 Cd2 129.4(4) . 5_655
P4 O5 Cd2 129.1(4) . .
P4 O5 Pb1 127.6(4) . .
Cd2 O5 Pb1 102.6(2) . .
Mo4 O6 Mo2 114.4(3) . .
P1 O7 Mo3 126.8(4) . .
P1 O7 Mo1 126.0(3) . .
Mo3 O7 Mo1 101.3(2) . .
Mo3 O8 Mo2 84.3(2) . .
Mo3 O9 Mo2 82.7(2) . .
Mo3 O9 Cd1 132.0(3) . .
Mo2 O9 Cd1 133.4(3) . .
Mo3 O10 Mo1 114.3(3) . .
P1 O11 Mo6 127.1(4) . .
P1 O11 Mo5 126.8(4) . .
Mo6 O11 Mo5 100.9(2) . .
P4 O13 Mo4 133.9(4) . .
Mo6 O14 Mo5 113.8(3) . .
Mo4 O16 Mo6 84.2(3) . .
P2 O19 Mo1 137.1(5) . .
P1 O22 Mo2 125.7(3) . .
P1 O22 Mo4 127.7(3) . .
Mo2 O22 Mo4 101.3(2) . .
P4 O23 Mo2 132.2(4) . .
Mo5 O24 Mo1 84.7(3) . .
P2 O26 Mo3 136.9(4) . .
P3 O29 Mo6 136.6(5) . .
P3 O30 Mo5 135.8(5) . .
C5' N1 C1 98.8(10) . .
C5' N1 C5 50.6(13) . .
C1 N1 C5 120.0 . .
C5' N1 C1' 107.6(16) . .
C1 N1 C1' 12.8(10) . .
C5 N1 C1' 132.8(10) . .
N1' C1 N1 1.4(19) . .
N1' C1 C2 119.8(14) . .
N1 C1 C2 120.0 . .
N1' C1 C2' 139(3) . .
N1 C1 C2' 137.7(14) . .
C2 C1 C2' 65.2(13) . .
C1 C2 C3 120.0 . .
C1 C2 C2' 59.9(13) . .
C3 C2 C2' 139.1(13) . .
C1 C2 C1' 14.0(10) . .
C3 C2 C1' 134.0(10) . .
C2' C2 C1' 51.7(9) . .
C1 C2 C3' 81.4(10) . .
C3 C2 C3' 95.7(10) . .
C2' C2 C3' 43.7(7) . .
C1' C2 C3' 82.0(11) . .
C4 C3 C2 120.0 . .
C4 C3 C6 112.0(15) . .
C2 C3 C6 126.9(15) . .
C5 C4 C3 120.0 . .
C5 C4 C5' 38.2(9) . .
C3 C4 C5' 96.1(7) . .
C5' C5 C4 93.5(13) . .
C5' C5 N1 60.5(15) . .
C4 C5 N1 120.0 . .
C5' C5 N1' 59.6(12) . .
C4 C5 N1' 110.5(9) . .
N1 C5 N1' 9.5(10) . .
C3 C6 C7 106(2) . .
C6 C7 C8 120(3) . .
C7 C8 C3' 127(3) . 7_655
C9 C13 N2 120.0 . .
C9 C13 H13 120.0 . .
N2 C13 H13 120.0 . .
C10 C9 C13 120.0 . .
C10 C9 H9 120.0 . .
C13 C9 H9 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 C14 107(3) . .
C11 C10 C14 129(2) . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
N2 C12 C11 120.0 . .
N2 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 N2 C13 120.0 . .
C12 N2 H2 120.0 . .
C13 N2 H2 120.0 . .
C10 C14 C15 122.8(13) . .
C10 C14 H14A 106.6 . .
C15 C14 H14A 106.6 . .
C10 C14 H14B 106.6 . .
C15 C14 H14B 106.6 . .
H14A C14 H14B 106.6 . .
C14 C15 C14 110(5) 2_656 .
C14 C15 H15A 109.6 2_656 .
C14 C15 H15A 109.6 . .
C14 C15 H15B 109.6 2_656 .
C14 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
C1 N1' C5' 109.8(13) . .
C1 N1' C1' 15.5(13) . .
C5' N1' C1' 120.0 . .
C1 N1' C5 130(2) . .
C5' N1' C5 45.6(13) . .
C1' N1' C5 145.2(12) . .
C5 C5' N1 68.9(17) . .
C5 C5' N1' 74.8(17) . .
N1 C5' N1' 12.0(12) . .
C5 C5' C4' 140.1(17) . .
N1 C5' C4' 131.3(13) . .
N1' C5' C4' 120.0 . .
C5 C5' C4 48.3(10) . .
N1 C5' C4 97.9(17) . .
N1' C5' C4 95.3(12) . .
C4' C5' C4 92.0(11) . .
C3' C4' C5' 120.0 . .
C4' C3' C2' 120.0 . .
C4' C3' C8 116.9(17) . 7_655
C2' C3' C8 122.8(17) . 7_655
C4' C3' C2 90.3(8) . .
C2' C3' C2 50.1(9) . .
C8 C3' C2 135.0(17) 7_655 .
C1' C2' C3' 120.0 . .
C1' C2' C1 17.6(9) . .
C3' C2' C1 104.7(9) . .
C1' C2' C2 67.8(11) . .
C3' C2' C2 86.2(10) . .
C1 C2' C2 54.9(10) . .
C2' C1' N1' 120.0 . .
C2' C1' C2 60.5(11) . .
N1' C1' C2 90.4(10) . .
C2' C1' N1 120.8(10) . .
N1' C1' N1 3.0(11) . .
C2 C1' N1 93.2(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O28 1.675(7) .
Mo1 O24 1.933(8) .
Mo1 O1 1.966(6) .
Mo1 O19 2.061(7) .
Mo1 O10 2.115(7) .
Mo1 O7 2.295(6) .
Mo1 Mo5 2.6025(13) .
Mo2 O18 1.670(7) .
Mo2 O8 1.936(6) .
Mo2 O9 1.972(6) .
Mo2 O23 2.078(6) .
Mo2 O6 2.109(6) .
Mo2 O22 2.279(6) .
Mo2 Mo3 2.5968(11) .
Mo3 O17 1.674(7) .
Mo3 O8 1.933(6) .
Mo3 O9 1.959(6) .
Mo3 O26 2.062(7) .
Mo3 O10 2.106(6) .
Mo3 O7 2.291(6) .
Mo4 O21 1.672(7) .
Mo4 O16 1.942(7) .
Mo4 O3 1.964(7) .
Mo4 O13 2.049(7) .
Mo4 O6 2.096(6) .
Mo4 O22 2.292(6) .
Mo4 Mo6 2.6060(13) .
Mo5 O25 1.670(8) .
Mo5 O24 1.931(7) .
Mo5 O1 1.958(6) .
Mo5 O30 2.076(7) .
Mo5 O14 2.109(7) .
Mo5 O11 2.287(6) .
Mo6 O27 1.669(8) .
Mo6 O16 1.947(6) .
Mo6 O3 1.963(6) .
Mo6 O29 2.049(8) .
Mo6 O14 2.094(7) .
Mo6 O11 2.279(6) .
P1 O2 1.508(6) .
P1 O7 1.541(7) .
P1 O11 1.543(6) .
P1 O22 1.555(7) .
P2 O4 1.507(7) .
P2 O19 1.515(7) .
P2 O26 1.536(8) .
P2 O15 1.570(7) .
P3 O30 1.502(9) .
P3 O32 1.504(11) .
P3 O29 1.505(10) .
P3 O31 1.595(10) .
P4 O13 1.515(7) .
P4 O5 1.519(7) .
P4 O23 1.530(7) .
P4 O20 1.581(7) .
Cd1 O1 2.254(7) .
Cd1 O1 2.254(7) 7
Cd1 O9 2.275(6) .
Cd1 O9 2.275(6) 7
Cd1 O3 2.277(6) .
Cd1 O3 2.277(6) 7
Cd2 O4 2.186(7) 6_556
Cd2 O4 2.186(7) 5_655
Cd2 O5 2.261(6) .
Cd2 O5 2.261(6) 2_655
Cd2 O12 2.407(7) .
Cd2 O12 2.407(7) 2_655
Pb1 O5 2.417(6) 2_655
Pb1 O5 2.417(6) .
Pb1 O2 2.509(7) 2_655
Pb1 O2 2.509(7) .
O4 Cd2 2.186(7) 5_655
N1 C5' 1.30(3) .
N1 C1 1.3900 .
N1 C5 1.3900 .
N1 C1' 1.67(3) .
C1 N1' 1.10(3) .
C1 C2 1.3900 .
C1 C2' 1.47(3) .
C2 C3 1.3900 .
C2 C2' 1.54(3) .
C2 C1' 1.64(3) .
C2 C3' 2.01(3) .
C3 C4 1.3900 .
C3 C6 1.46(3) .
C4 C5 1.3900 .
C4 C5' 1.86(3) .
C5 C5' 1.15(3) .
C5 N1' 1.55(3) .
C6 C7 1.547(10) .
C7 C8 1.552(10) .
C8 C3' 1.68(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 1.446(10) .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 N2 1.3900 .
C12 H12 0.9300 .
N2 H2 0.8600 .
C14 C15 1.454(10) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C14 1.454(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 1.68(4) 7_655
C2' C1' 1.3900 .
