# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mn
_database_code_depnum_ccdc_archive 'CCDC 1579482'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H130 Mn4 Mo24 N10 O136 P16 Pb2'
_chemical_formula_weight         6660.07

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.248(4)
_cell_length_b                   13.889(4)
_cell_length_c                   23.386(6)
_cell_angle_alpha                93.433(4)
_cell_angle_beta                 98.979(4)
_cell_angle_gamma                99.678(4)
_cell_volume                     4173.6(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9733
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.36

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.653
_exptl_crystal_F_000             3198
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    4.310
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42038
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.802
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             14578
_reflns_number_gt                14331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+26.4577P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14578
_refine_ls_number_parameters     1279
_refine_ls_number_restraints     549
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.17001(3) 0.25726(3) 0.04335(2) 0.01737(10) Uani 1 1 d . . . . .
Mo2 Mo 0.58405(3) 0.25434(3) 0.47040(2) 0.01650(10) Uani 1 1 d . . . . .
Mo3 Mo 0.33793(3) 0.54169(3) 0.35724(2) 0.01482(9) Uani 1 1 d . . . . .
Mo4 Mo 0.29612(3) 0.05441(3) 0.04965(2) 0.01675(10) Uani 1 1 d . . . . .
Mo5 Mo 0.21897(3) -0.10210(3) 0.09398(2) 0.01753(10) Uani 1 1 d . . . . .
Mo6 Mo 0.52640(3) 0.54442(3) 0.34116(2) 0.01488(9) Uani 1 1 d . . . . .
Mo7 Mo -0.00572(3) 0.24937(3) 0.07968(2) 0.01750(10) Uani 1 1 d . . . . .
Mo8 Mo 0.67134(3) 0.38292(3) 0.40978(2) 0.01588(9) Uani 1 1 d . . . . .
Mo9 Mo 0.32449(3) 0.24507(3) 0.48944(2) 0.01757(10) Uani 1 1 d . . . . .
Mo10 Mo -0.01895(3) -0.11387(3) 0.14541(2) 0.01764(10) Uani 1 1 d . . . . .
Mo11 Mo 0.21992(3) 0.37242(3) 0.44498(2) 0.01643(10) Uani 1 1 d . . . . .
Mo12 Mo -0.11465(3) 0.03309(3) 0.13608(2) 0.01742(10) Uani 1 1 d . . . . .
P1 P 0.40543(9) 0.31839(9) 0.36249(5) 0.0136(2) Uani 1 1 d . . . . .
P2 P 0.65293(10) 0.40434(10) 0.27069(6) 0.0194(3) Uani 1 1 d . . . . .
P3 P -0.14330(10) 0.25050(11) 0.18255(6) 0.0224(3) Uani 1 1 d . . . . .
P4 P 0.11189(10) 0.39589(10) 0.31157(6) 0.0193(3) Uani 1 1 d . . . . .
P5 P 0.14972(9) 0.10694(9) 0.15176(5) 0.0143(2) Uani 1 1 d . . . . .
P6 P 0.41522(11) 0.27702(11) 0.10591(6) 0.0235(3) Uani 1 1 d . . . . .
P7 P 0.19393(11) -0.14178(10) 0.22750(6) 0.0209(3) Uani 1 1 d . . . . .
P8 P 0.40559(11) 0.05863(9) 0.42929(6) 0.0213(3) Uani 1 1 d . . . . .
Mn1 Mn 0.5000 0.5000 0.5000 0.0155(2) Uani 1 2 d S . P . .
Mn2 Mn 0.29823(7) 0.09517(6) 0.28875(3) 0.02145(17) Uani 1 1 d . . . . .
Mn3 Mn 0.0000 0.0000 0.0000 0.0173(2) Uani 1 2 d S . P . .
Pb1 Pb 0.26607(2) 0.32658(2) 0.22291(2) 0.02293(6) Uani 1 1 d . . . . .
O1 O 0.3577(3) 0.3894(3) 0.49400(15) 0.0180(7) Uani 1 1 d . . . . .
O2 O 0.4672(3) 0.5533(2) 0.41308(15) 0.0156(7) Uani 1 1 d . . . . .
O3 O 0.2586(3) 0.5222(3) 0.42924(15) 0.0182(7) Uani 1 1 d . . . . .
H3B H 0.2982 0.5529 0.4559 0.033(19) Uiso 1 1 d R . . . .
O4 O 0.1236(3) 0.3084(3) 0.27315(17) 0.0260(8) Uani 1 1 d . . . . .
O5 O 0.5093(3) 0.3852(2) 0.35851(15) 0.0154(7) Uani 1 1 d . . . . .
O6 O 0.5959(3) 0.3975(2) 0.47557(15) 0.0162(7) Uani 1 1 d . . . . .
O7 O 0.0395(3) 0.1627(3) 0.02288(15) 0.0178(7) Uani 1 1 d . . . . .
O8 O 0.2102(3) 0.1548(3) 0.20961(15) 0.0179(7) Uani 1 1 d . . . . .
O9 O -0.0591(3) -0.0411(3) 0.07793(15) 0.0180(7) Uani 1 1 d . . . . .
O10 O 0.0687(3) -0.1785(3) 0.09144(16) 0.0208(8) Uani 1 1 d . . . . .
H10B H 0.0465 -0.1760 0.0589 0.027(18) Uiso 1 1 d R . . . .
O11 O 0.5925(3) 0.4868(3) 0.27487(16) 0.0230(8) Uani 1 1 d . . . . .
O12 O 0.1580(3) -0.0295(3) 0.03146(15) 0.0177(7) Uani 1 1 d . . . . .
O13 O 0.3289(3) 0.6596(3) 0.35213(18) 0.0250(8) Uani 1 1 d . . . . .
O14 O 0.3259(3) 0.3838(2) 0.37454(15) 0.0157(7) Uani 1 1 d . . . . .
O15 O 0.3943(3) 0.4990(3) 0.29055(15) 0.0178(7) Uani 1 1 d . . . . .
O16 O 0.3376(3) 0.0009(3) 0.12168(15) 0.0201(7) Uani 1 1 d . . . . .
O17 O 0.0417(3) 0.1356(3) 0.14031(15) 0.0176(7) Uani 1 1 d . . . . .
O18 O 0.7358(3) 0.4376(3) 0.23230(18) 0.0318(9) Uani 1 1 d . . . . .
H18 H 0.7680 0.3932 0.2271 0.048 Uiso 1 1 calc R U . . .
O19 O 0.6619(3) 0.5285(3) 0.39619(16) 0.0183(7) Uani 1 1 d . . . . .
H19B H 0.6562 0.5532 0.4268 0.04(2) Uiso 1 1 d R . . . .
O20 O 0.2107(3) 0.1434(3) 0.10314(15) 0.0167(7) Uani 1 1 d . . . . .
O21 O 0.2178(3) -0.2304(3) 0.26303(18) 0.0301(9) Uani 1 1 d . . . . .
H21 H 0.2808 -0.2253 0.2728 0.045 Uiso 1 1 calc R U . . .
O22 O 0.0764(3) -0.1621(3) 0.21069(17) 0.0250(8) Uani 1 1 d . . . . .
O23 O 0.3635(3) 0.2550(3) 0.30572(16) 0.0199(7) Uani 1 1 d . . . . .
O24 O 0.2079(3) 0.2332(3) 0.42681(16) 0.0207(8) Uani 1 1 d . . . . .
O25 O 0.3618(3) 0.0083(3) 0.00170(18) 0.0280(9) Uani 1 1 d . . . . .
O26 O 0.4248(3) 0.2608(2) 0.41608(15) 0.0170(7) Uani 1 1 d . . . . .
O27 O 0.1352(3) -0.0052(3) 0.14739(15) 0.0169(7) Uani 1 1 d . . . . .
O28 O 0.3316(3) 0.1031(3) 0.46229(18) 0.0273(9) Uani 1 1 d . . . . .
O29 O 0.4796(3) 0.2541(3) 0.52837(15) 0.0202(7) Uani 1 1 d . . . . .
H29B H 0.4985 0.3005 0.5572 0.06(3) Uiso 1 1 d R . . . .
O30 O 0.7085(3) 0.3809(3) 0.32790(16) 0.0228(8) Uani 1 1 d . . . . .
O31 O 0.5626(3) 0.6619(3) 0.32993(18) 0.0270(9) Uani 1 1 d . . . . .
O32 O 0.5841(4) 0.3068(3) 0.2424(2) 0.0370(10) Uani 1 1 d . . . . .
O33 O 0.3828(3) 0.0575(3) 0.36496(17) 0.0301(9) Uani 1 1 d . . . . .
O34 O 0.1967(3) 0.4842(3) 0.30854(16) 0.0229(8) Uani 1 1 d . . . . .
O35 O -0.0555(3) 0.2988(3) 0.15330(16) 0.0241(8) Uani 1 1 d . . . . .
O36 O -0.1446(3) 0.3087(3) 0.23945(18) 0.0291(9) Uani 1 1 d . . . . .
O37 O 0.2347(3) 0.1551(3) -0.00346(16) 0.0208(8) Uani 1 1 d . . . . .
H37B H 0.1888 0.1287 -0.0263 0.031(19) Uiso 1 1 d R . . . .
O38 O 0.4147(3) 0.1733(3) 0.08000(17) 0.0242(8) Uani 1 1 d . . . . .
O39 O 0.2447(3) -0.1509(3) 0.17314(17) 0.0263(8) Uani 1 1 d . . . . .
O40 O 0.5193(3) 0.1068(3) 0.45438(16) 0.0215(8) Uani 1 1 d . . . . .
O41 O -0.0445(3) -0.0176(3) 0.20255(16) 0.0228(8) Uani 1 1 d . . . . .
O42 O 0.6261(3) 0.2430(3) 0.39487(15) 0.0207(8) Uani 1 1 d . . . . .
O43 O -0.1354(3) 0.1447(3) 0.19379(16) 0.0247(8) Uani 1 1 d . . . . .
O44 O -0.1337(3) 0.1372(3) 0.07514(15) 0.0186(7) Uani 1 1 d . . . . .
H44A H -0.1464 0.1107 0.0445 0.017(16) Uiso 1 1 d R . . . .
O45 O 0.1099(3) 0.3712(3) 0.37398(16) 0.0236(8) Uani 1 1 d . . . . .
O46 O 0.3234(3) 0.3184(3) 0.07651(18) 0.0276(9) Uani 1 1 d . . . . .
O47 O 0.7940(3) 0.3999(3) 0.44505(18) 0.0269(8) Uani 1 1 d . . . . .
O48 O 0.1648(3) 0.1314(3) 0.32295(18) 0.0315(9) Uani 1 1 d . . . . .
H48A H 0.1792 0.1633 0.3541 0.028(18) Uiso 1 1 d R . . . .
O49 O 0.2358(4) -0.0490(3) 0.26466(19) 0.0339(10) Uani 1 1 d . . . . .
O50 O 0.1339(3) 0.3168(3) 0.11310(16) 0.0214(8) Uani 1 1 d . . . . .
O51 O 0.4196(3) 0.2833(4) 0.17078(19) 0.0373(10) Uani 1 1 d . . . . .
O52 O 0.2716(3) 0.2236(3) 0.54873(18) 0.0308(9) Uani 1 1 d . . . . .
O53 O 0.3966(3) -0.0519(3) 0.44161(19) 0.0322(10) Uani 1 1 d . . . . .
H53 H 0.4085 -0.0560 0.4768 0.048 Uiso 1 1 calc R U . . .
O54 O -0.0593(3) 0.3256(3) 0.03680(18) 0.0285(9) Uani 1 1 d . . . . .
O55 O 0.0092(3) 0.4331(3) 0.29022(18) 0.0279(9) Uani 1 1 d . . . . .
H55 H -0.0405 0.3892 0.2906 0.042 Uiso 1 1 calc R U . . .
O56 O 0.6881(3) 0.2406(3) 0.51734(17) 0.0265(8) Uani 1 1 d . . . . .
O57 O 0.4190(3) 0.0933(3) 0.23234(19) 0.0319(9) Uani 1 1 d . . . . .
H57A H 0.4027 0.0650 0.1973 0.10(4) Uiso 1 1 d R . . . .
H57B H 0.4362 0.1557 0.2177 0.09(4) Uiso 1 1 d R . . . .
O58 O -0.2384(3) -0.0260(3) 0.12532(18) 0.0285(9) Uani 1 1 d . . . . .
O59 O 0.1422(3) 0.3852(3) 0.49375(18) 0.0286(9) Uani 1 1 d . . . . .
O60 O -0.2495(3) 0.2521(3) 0.1428(2) 0.0370(10) Uani 1 1 d . . . . .
H60 H -0.2549 0.3090 0.1375 0.056 Uiso 1 1 calc R U . . .
O61 O -0.1192(3) -0.2067(3) 0.13951(19) 0.0307(9) Uani 1 1 d . . . . .
O62 O 0.5160(3) 0.3430(3) 0.0932(2) 0.0430(12) Uani 1 1 d . . . . .
H62 H 0.5672 0.3229 0.1090 0.064 Uiso 1 1 calc R U . . .
O63 O 0.1614(3) 0.3372(3) -0.00696(18) 0.0291(9) Uani 1 1 d . . . . .
O64 O 0.2661(3) -0.1870(3) 0.05715(19) 0.0306(9) Uani 1 1 d . . . . .
C1 C 0.6546(7) 1.0748(6) 0.2790(5) 0.060(2) Uani 1 1 d . . . . .
H1 H 0.6486 1.1277 0.2568 0.072 Uiso 1 1 calc R U . . .
C2 C 0.6843(6) 0.9926(5) 0.2559(4) 0.0459(17) Uani 1 1 d . . . . .
H2 H 0.6988 0.9902 0.2183 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6925(5) 0.9146(5) 0.2880(3) 0.0321(13) Uani 1 1 d . . . . .
C4 C 0.6696(6) 0.9219(6) 0.3436(3) 0.0485(18) Uani 1 1 d . . . . .
H4 H 0.6737 0.8700 0.3667 0.058 Uiso 1 1 calc R U . . .
C5 C 0.6409(7) 1.0054(8) 0.3646(4) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.6257 1.0104 0.4020 0.073 Uiso 1 1 calc R U . . .
C6 C 0.7251(6) 0.8233(5) 0.2646(3) 0.0399(15) Uani 1 1 d . . . . .
H6A H 0.6656 0.7703 0.2578 0.048 Uiso 1 1 calc R U . . .
H6B H 0.7470 0.8347 0.2276 0.048 Uiso 1 1 calc R U . . .
C7 C 0.8118(6) 0.7920(6) 0.3044(4) 0.0498(19) Uani 1 1 d . . . . .
H7A H 0.7951 0.7912 0.3433 0.060 Uiso 1 1 calc R U . . .
H7B H 0.8750 0.8394 0.3059 0.060 Uiso 1 1 calc R U . . .
C8 C 0.8301(6) 0.6916(5) 0.2848(4) 0.0504(19) Uani 1 1 d . . . . .
H8A H 0.7670 0.6439 0.2834 0.061 Uiso 1 1 calc R U . . .
H8B H 0.8472 0.6922 0.2460 0.061 Uiso 1 1 calc R U . . .
C9 C 0.9801(6) 0.5722(6) 0.4025(3) 0.0473(18) Uani 1 1 d . . . . .
H9 H 0.9677 0.5294 0.4308 0.057 Uiso 1 1 calc R U . . .
C10 C 0.8992(6) 0.5978(5) 0.3671(4) 0.0461(18) Uani 1 1 d . . . . .
H10 H 0.8314 0.5719 0.3709 0.055 Uiso 1 1 calc R U . . .
C11 C 0.9172(5) 0.6622(5) 0.3255(3) 0.0405(16) Uani 1 1 d . . . . .
C12 C 1.0177(6) 0.6998(7) 0.3224(5) 0.068(3) Uani 1 1 d . . . . .
H12 H 1.0324 0.7444 0.2954 0.082 Uiso 1 1 calc R U . . .
C13 C 1.0964(6) 0.6726(7) 0.3582(5) 0.072(3) Uani 1 1 d . . . . .
H13 H 1.1648 0.6990 0.3559 0.086 Uiso 1 1 calc R U . . .
C14 C -0.0070(12) 0.5447(9) 0.1705(5) 0.097(4) Uani 1 1 d . . . . .
H14 H -0.0475 0.5300 0.1989 0.116 Uiso 1 1 calc R U . . .
C15 C 0.0947(13) 0.5618(8) 0.1849(5) 0.108(6) Uani 1 1 d . . . . .
H15 H 0.1253 0.5640 0.2237 0.130 Uiso 1 1 calc R U . . .
C16 C 0.1570(9) 0.5765(9) 0.1419(8) 0.117(4) Uani 1 1 d D . . . .
C17 C 0.1055(8) 0.5772(7) 0.0853(5) 0.068(3) Uani 1 1 d . . . . .
H17 H 0.1427 0.5878 0.0550 0.082 Uiso 1 1 calc R U . . .
C18 C 0.0016(7) 0.5624(7) 0.0752(4) 0.063(2) Uani 1 1 d . . . . .
H18A H -0.0330 0.5624 0.0375 0.076 Uiso 1 1 calc R U . . .
C19 C 0.2677(9) 0.6049(9) 0.1649(7) 0.117(4) Uani 1 1 d D . . . .
N4 N 0.5309(13) 0.8909(13) 0.1283(11) 0.078(6) Uani 0.5 1 d . . P A 1
C20 C 0.3232(18) 0.5603(12) 0.1256(9) 0.071(6) Uani 0.5 1 d D . P B 1
C21 C 0.4504(16) 0.5920(15) 0.1551(11) 0.065(5) Uani 0.5 1 d . . P B 1
C22 C 0.4934(13) 0.8663(16) 0.1778(14) 0.084(8) Uani 0.5 1 d . . P A 1
C23 C 0.4724(12) 0.7717(14) 0.1871(10) 0.066(5) Uani 0.5 1 d . . P A 1
C25 C 0.5284(16) 0.7267(17) 0.0976(9) 0.070(5) Uani 0.5 1 d . . P A 1
N4' N 0.6204(19) 0.784(2) 0.0745(8) 0.102(9) Uani 0.5 1 d . . P A 2
C20' C 0.3449(19) 0.618(4) 0.181(2) 0.18(2) Uani 0.5 1 d . . P B 2
C21' C 0.4484(16) 0.638(2) 0.1902(9) 0.079(7) Uani 0.5 1 d . . P B 2
C22' C 0.6390(19) 0.701(3) 0.0899(11) 0.101(10) Uani 0.5 1 d . . P A 2
C23' C 0.5813(15) 0.6501(17) 0.1283(10) 0.074(6) Uani 0.5 1 d . . P A 2
C25' C 0.4907(14) 0.7854(15) 0.1324(9) 0.064(5) Uani 0.5 1 d . . P A 2
C24 C 0.4975(7) 0.6968(7) 0.1473(4) 0.058(2) Uani 1 1 d . . . . .
C26 C 0.5529(10) 0.8268(11) 0.0920(6) 0.086(4) Uani 1 1 d . . . . .
N5 N 0.0991(11) 0.8072(12) 0.6649(7) 0.054(4) Uani 0.5 1 d G U P C 1
C27 C 0.0955(13) 0.7716(10) 0.6076(10) 0.065(4) Uani 0.5 1 d G U P C 1
C28 C 0.0586(16) 0.8236(18) 0.5623(5) 0.084(5) Uani 0.5 1 d G U P C 1
C29 C 0.0253(15) 0.9112(17) 0.5743(9) 0.080(5) Uani 0.5 1 d DG U P C 1
C30 C 0.0290(13) 0.9469(9) 0.6315(12) 0.075(5) Uani 0.5 1 d G U P C 1
C31 C 0.0659(13) 0.8948(14) 0.6768(6) 0.054(5) Uani 0.5 1 d G U P C 1
C32 C -0.021(2) 0.9670(18) 0.5288(10) 0.100(6) Uani 0.5 1 d D U P C 1
N5' N 0.0893(13) 0.853(2) 0.6834(5) 0.071(5) Uani 0.5 1 d G U P C 2
C27' C 0.1109(13) 0.7855(13) 0.6430(11) 0.073(6) Uani 0.5 1 d G U P C 2
C28' C 0.0897(15) 0.7975(11) 0.5840(9) 0.072(5) Uani 0.5 1 d G U P C 2
C29' C 0.0468(16) 0.8774(16) 0.5655(4) 0.079(5) Uani 0.5 1 d G U P C 2
C30' C 0.0252(14) 0.9451(10) 0.6060(10) 0.070(5) Uani 0.5 1 d G U P C 2
C31' C 0.0464(14) 0.9331(14) 0.6649(8) 0.069(5) Uani 0.5 1 d G U P C 2
C32' C 0.018(2) 0.866(2) 0.4988(11) 0.099(6) Uani 0.5 1 d . U P C 2
C33 C -0.051(2) 0.945(2) 0.4769(11) 0.103(6) Uani 0.5 1 d . U P . .
N1 N 0.6349(5) 1.0788(5) 0.3316(3) 0.0533(18) Uani 1 1 d . . . . .
H1A H 0.6173 1.1310 0.3455 0.064 Uiso 1 1 calc R U . . .
N2 N 1.0766(5) 0.6085(5) 0.3966(3) 0.0479(15) Uani 1 1 d . . . . .
H2A H 1.1275 0.5902 0.4181 0.058 Uiso 1 1 calc R U . . .
N3 N -0.0525(7) 0.5479(6) 0.1170(4) 0.071(2) Uani 1 1 d . . . . .
H3 H -0.1191 0.5402 0.1092 0.086 Uiso 1 1 calc R U . . .
O1W O 0.4097(4) 0.8526(4) 0.3215(3) 0.0582(15) Uani 1 1 d . . . . .
O2W O 0.6592(10) 0.3057(10) 0.0292(5) 0.062(3) Uani 0.5 1 d . . P . .
O3W O 0.7386(9) 0.4943(12) 0.1106(6) 0.074(4) Uani 0.5 1 d . . P . .
O4W O 0.3924(9) 0.4795(9) -0.0004(6) 0.065(3) Uani 0.5 1 d . . P . .
O5W O 0.1525(13) 0.9100(13) 0.3842(7) 0.094(5) Uani 0.5 1 d . . P . .
O6W O 0.5972(5) 0.0968(5) 0.1085(4) 0.088(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O63 1.670(4) . ?
Mo1 O50 1.946(4) . ?
Mo1 O7 1.961(4) . ?
Mo1 O46 2.074(4) . ?
Mo1 O37 2.113(4) . ?
Mo1 O20 2.249(3) . ?
Mo1 Mo7 2.5879(8) . ?
Mo2 O56 1.668(4) . ?
Mo2 O42 1.939(4) . ?
Mo2 O6 1.963(3) . ?
Mo2 O40 2.072(4) . ?
Mo2 O29 2.083(4) . ?
Mo2 O26 2.305(3) . ?
Mo2 Mo8 2.5801(7) . ?
Mo3 O13 1.672(4) . ?
Mo3 O15 1.934(4) . ?
Mo3 O2 1.962(3) . ?
Mo3 O34 2.040(4) . ?
Mo3 O3 2.127(4) . ?
Mo3 O14 2.238(3) . ?
Mo3 Mo6 2.5768(9) . ?
Mo4 O25 1.683(4) . ?
Mo4 O16 1.921(4) . ?
Mo4 O12 1.967(4) . ?
Mo4 O38 2.083(4) . ?
Mo4 O37 2.105(4) . ?
Mo4 O20 2.259(3) . ?
Mo4 Mo5 2.5883(8) . ?
Mo5 O64 1.678(4) . ?
Mo5 O16 1.937(4) . ?
Mo5 O12 1.972(3) . ?
Mo5 O39 2.009(4) . ?
Mo5 O10 2.083(4) . ?
Mo5 O27 2.310(3) . ?
Mo6 O31 1.670(4) . ?
Mo6 O15 1.938(3) . ?
Mo6 O2 1.969(3) . ?
Mo6 O11 2.079(4) . ?
Mo6 O19 2.091(4) . ?
Mo6 O5 2.253(3) . ?
Mo7 O54 1.669(4) . ?
Mo7 O50 1.946(4) . ?
Mo7 O7 1.967(4) . ?
Mo7 O35 2.058(4) . ?
Mo7 O44 2.086(4) . ?
Mo7 O17 2.285(4) . ?
Mo8 O47 1.675(4) . ?
Mo8 O42 1.929(4) . ?
Mo8 O6 1.980(3) . ?
Mo8 O30 2.050(4) . ?
Mo8 O19 2.087(4) . ?
Mo8 O5 2.296(3) . ?
Mo9 O52 1.669(4) . ?
Mo9 O24 1.933(4) . ?
Mo9 O1 1.972(4) . ?
Mo9 O28 2.058(4) . ?
Mo9 O29 2.093(4) . ?
Mo9 O26 2.327(4) . ?
Mo9 Mo11 2.5931(8) . ?
Mo10 O61 1.671(4) . ?
Mo10 O41 1.942(4) . ?
Mo10 O9 1.976(3) . ?
Mo10 O22 2.045(4) . ?
Mo10 O10 2.102(4) . ?
Mo10 O27 2.318(3) . ?
Mo10 Mo12 2.5804(8) . ?
Mo11 O59 1.673(4) . ?
Mo11 O24 1.929(4) . ?
Mo11 O1 1.968(4) . ?
Mo11 O45 2.029(4) . ?
Mo11 O3 2.125(4) . ?
Mo11 O14 2.321(3) . ?
Mo12 O58 1.679(4) . ?
Mo12 O41 1.917(4) . ?
Mo12 O9 1.963(3) . ?
Mo12 O43 2.076(4) . ?
Mo12 O44 2.108(4) . ?
Mo12 O17 2.292(3) . ?
P1 O23 1.521(4) . ?
P1 O26 1.538(4) . ?
P1 O5 1.544(4) . ?
P1 O14 1.549(4) . ?
P2 O30 1.504(4) . ?
P2 O11 1.510(4) . ?
P2 O32 1.548(4) . ?
P2 O18 1.553(4) . ?
P3 O36 1.519(4) . ?
P3 O35 1.521(4) . ?
P3 O43 1.525(4) . ?
P3 O60 1.565(4) . ?
P4 O4 1.511(4) . ?
P4 O45 1.522(4) . ?
P4 O34 1.531(4) . ?
P4 O55 1.556(4) . ?
P5 O8 1.513(4) . ?
P5 O27 1.533(4) . ?
P5 O17 1.537(4) . ?
P5 O20 1.555(4) . ?
P6 O51 1.506(5) . ?
P6 O46 1.518(4) . ?
P6 O38 1.528(4) . ?
P6 O62 1.567(4) . ?
P7 O49 1.483(4) . ?
P7 O22 1.519(4) . ?
P7 O39 1.536(4) . ?
P7 O21 1.574(4) . ?
P8 O33 1.486(4) . ?
P8 O28 1.523(4) . ?
P8 O40 1.549(4) . ?
P8 O53 1.568(4) . ?
Mn1 O6 2.168(3) 2_666 ?
Mn1 O6 2.168(3) . ?
Mn1 O1 2.202(4) . ?
Mn1 O1 2.202(4) 2_666 ?
Mn1 O2 2.209(3) . ?
Mn1 O2 2.209(3) 2_666 ?
Mn2 O49 2.043(4) . ?
Mn2 O33 2.096(4) . ?
Mn2 O48 2.171(4) . ?
Mn2 O57 2.230(4) . ?
Mn2 O23 2.230(4) . ?
Mn2 O8 2.304(4) . ?
Mn3 O9 2.163(3) 2 ?
Mn3 O9 2.163(3) . ?
Mn3 O12 2.222(3) 2 ?
Mn3 O12 2.222(3) . ?
Mn3 O7 2.245(4) . ?
Mn3 O7 2.245(4) 2 ?
Pb1 O4 2.361(4) . ?
Pb1 O8 2.363(3) . ?
Pb1 O23 2.507(4) . ?
Pb1 O51 2.662(5) . ?
O3 H3B 0.7974 . ?
O10 H10B 0.7771 . ?
O18 H18 0.8200 . ?
O19 H19B 0.7948 . ?
O21 H21 0.8200 . ?
O29 H29B 0.8804 . ?
O37 H37B 0.7677 . ?
O44 H44A 0.7662 . ?
O48 H48A 0.8086 . ?
O53 H53 0.8200 . ?
O55 H55 0.8200 . ?
O57 H57A 0.8670 . ?
O57 H57B 0.9561 . ?
O60 H60 0.8200 . ?
O62 H62 0.8200 . ?
C1 N1 1.297(12) . ?
C1 C2 1.376(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(10) . ?
C3 C6 1.506(9) . ?
C4 C5 1.367(11) . ?
C4 H4 0.9300 . ?
C5 N1 1.320(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.501(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.511(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C11 1.506(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.325(10) . ?
C9 C10 1.359(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(11) . ?
C12 C13 1.352(13) . ?
C12 H12 0.9300 . ?
C13 N2 1.325(11) . ?
C13 H13 0.9300 . ?
C14 N3 1.307(14) . ?
C14 C15 1.314(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.40(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(17) . ?
C16 C19 1.459(9) . ?
C17 C18 1.338(13) . ?
C17 H17 0.9300 . ?
C18 N3 1.304(13) . ?
C18 H18A 0.9300 . ?
C19 C20' 1.02(3) . ?
C19 C20 1.437(10) . ?
N4 C26 1.29(2) . ?
N4 C22 1.37(3) . ?
C20 C21 1.69(3) . ?
C21 C24 1.52(2) . ?
C22 C23 1.33(3) . ?
C23 C24 1.47(2) . ?
C25 C24 1.36(2) . ?
C25 C26 1.39(3) . ?
N4' C26 1.26(3) . ?
N4' C22' 1.28(4) . ?
C20' C21' 1.33(3) . ?
C21' C24 1.488(17) . ?
C22' C23' 1.41(3) . ?
C23' C24 1.49(2) . ?
C25' C24 1.31(2) . ?
C25' C26 1.43(2) . ?
N5 C27 1.3900 . ?
N5 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 C32 1.470(10) . ?
C30 C31 1.3900 . ?
C32 C33 1.22(3) . ?
C32 C33 1.45(3) 2_576 ?
C32 C32 1.78(4) 2_576 ?
N5' C27' 1.3900 . ?
N5' C31' 1.3900 . ?
C27' C28' 1.3900 . ?
C28' C29' 1.3900 . ?
C29' C30' 1.3900 . ?
C29' C32' 1.54(3) . ?
C30' C31' 1.3900 . ?
C32' C33 1.59(4) . ?
C33 C32 1.45(3) 2_576 ?
C33 C33 2.00(5) 2_576 ?
N1 H1A 0.8600 . ?
N2 H2A 0.8600 . ?
N3 H3 0.8600 . ?

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
_geom_angle_publ_flag
O63 Mo1 O50 106.99(19) . . ?
O63 Mo1 O7 103.89(18) . . ?
O50 Mo1 O7 95.22(15) . . ?
O63 Mo1 O46 92.80(18) . . ?
O50 Mo1 O46 87.15(16) . . ?
O7 Mo1 O46 161.58(15) . . ?
O63 Mo1 O37 97.55(18) . . ?
O50 Mo1 O37 154.44(15) . . ?
O7 Mo1 O37 85.53(15) . . ?
O46 Mo1 O37 84.57(16) . . ?
O63 Mo1 O20 168.01(17) . . ?
O50 Mo1 O20 82.56(14) . . ?
O7 Mo1 O20 81.97(14) . . ?
O46 Mo1 O20 80.23(14) . . ?
O37 Mo1 O20 72.22(13) . . ?
O63 Mo1 Mo7 102.00(14) . . ?
O50 Mo1 Mo7 48.33(11) . . ?
O7 Mo1 Mo7 48.89(10) . . ?
O46 Mo1 Mo7 135.39(12) . . ?
O37 Mo1 Mo7 133.40(10) . . ?
O20 Mo1 Mo7 89.75(9) . . ?
O56 Mo2 O42 104.54(18) . . ?
O56 Mo2 O6 101.77(17) . . ?
O42 Mo2 O6 95.70(15) . . ?
O56 Mo2 O40 96.61(17) . . ?
O42 Mo2 O40 86.40(15) . . ?
O6 Mo2 O40 160.30(14) . . ?
O56 Mo2 O29 98.30(18) . . ?
O42 Mo2 O29 155.99(15) . . ?
O6 Mo2 O29 86.71(14) . . ?
O40 Mo2 O29 83.67(15) . . ?
O56 Mo2 O26 170.63(17) . . ?
O42 Mo2 O26 83.36(14) . . ?
O6 Mo2 O26 82.13(13) . . ?
O40 Mo2 O26 78.65(13) . . ?
O29 Mo2 O26 73.28(13) . . ?
O56 Mo2 Mo8 99.43(14) . . ?
O42 Mo2 Mo8 47.99(11) . . ?
O6 Mo2 Mo8 49.41(10) . . ?
O40 Mo2 Mo8 134.11(11) . . ?
O29 Mo2 Mo8 135.13(10) . . ?
O26 Mo2 Mo8 89.58(9) . . ?
O13 Mo3 O15 107.22(18) . . ?
O13 Mo3 O2 101.18(17) . . ?
O15 Mo3 O2 95.69(14) . . ?
O13 Mo3 O34 96.73(17) . . ?
O15 Mo3 O34 85.22(15) . . ?
O2 Mo3 O34 160.90(15) . . ?
O13 Mo3 O3 96.32(17) . . ?
O15 Mo3 O3 155.29(14) . . ?
O2 Mo3 O3 86.83(14) . . ?
O34 Mo3 O3 84.63(15) . . ?
O13 Mo3 O14 168.94(16) . . ?
O15 Mo3 O14 82.93(14) . . ?
O2 Mo3 O14 81.74(13) . . ?
O34 Mo3 O14 79.43(14) . . ?
O3 Mo3 O14 73.09(13) . . ?
O13 Mo3 Mo6 100.71(13) . . ?
O15 Mo3 Mo6 48.34(10) . . ?
O2 Mo3 Mo6 49.16(10) . . ?
O34 Mo3 Mo6 133.36(11) . . ?
O3 Mo3 Mo6 134.98(10) . . ?
O14 Mo3 Mo6 89.29(9) . . ?
O25 Mo4 O16 105.86(18) . . ?
O25 Mo4 O12 103.12(17) . . ?
O16 Mo4 O12 95.47(15) . . ?
O25 Mo4 O38 93.96(18) . . ?
O16 Mo4 O38 86.17(15) . . ?
O12 Mo4 O38 161.63(15) . . ?
O25 Mo4 O37 96.98(18) . . ?
O16 Mo4 O37 155.66(15) . . ?
O12 Mo4 O37 87.27(15) . . ?
O38 Mo4 O37 83.95(15) . . ?
O25 Mo4 O20 168.16(17) . . ?
O16 Mo4 O20 84.31(14) . . ?
O12 Mo4 O20 81.50(14) . . ?
O38 Mo4 O20 80.46(14) . . ?
O37 Mo4 O20 72.16(13) . . ?
O25 Mo4 Mo5 101.61(15) . . ?
O16 Mo4 Mo5 48.13(11) . . ?
O12 Mo4 Mo5 49.00(10) . . ?
O38 Mo4 Mo5 134.11(11) . . ?
O37 Mo4 Mo5 135.21(10) . . ?
O20 Mo4 Mo5 89.67(9) . . ?
O64 Mo5 O16 104.85(19) . . ?
O64 Mo5 O12 102.50(18) . . ?
O16 Mo5 O12 94.82(15) . . ?
O64 Mo5 O39 98.22(19) . . ?
O16 Mo5 O39 86.44(16) . . ?
O12 Mo5 O39 158.15(15) . . ?
O64 Mo5 O10 98.96(18) . . ?
O16 Mo5 O10 155.29(15) . . ?
O12 Mo5 O10 86.28(15) . . ?
O39 Mo5 O10 83.71(15) . . ?
O64 Mo5 O27 171.14(17) . . ?
O16 Mo5 O27 82.99(14) . . ?
O12 Mo5 O27 80.61(14) . . ?
O39 Mo5 O27 77.89(14) . . ?
O10 Mo5 O27 72.82(13) . . ?
O64 Mo5 Mo4 100.34(15) . . ?
O16 Mo5 Mo4 47.61(11) . . ?
O12 Mo5 Mo4 48.84(10) . . ?
O39 Mo5 Mo4 133.47(12) . . ?
O10 Mo5 Mo4 133.96(10) . . ?
O27 Mo5 Mo4 87.97(9) . . ?
O31 Mo6 O15 106.23(18) . . ?
O31 Mo6 O2 102.87(17) . . ?
O15 Mo6 O2 95.35(14) . . ?
O31 Mo6 O11 96.00(18) . . ?
O15 Mo6 O11 85.93(15) . . ?
O2 Mo6 O11 159.87(14) . . ?
O31 Mo6 O19 97.65(17) . . ?
O15 Mo6 O19 155.38(14) . . ?
O2 Mo6 O19 84.94(14) . . ?
O11 Mo6 O19 85.67(15) . . ?
O31 Mo6 O5 169.35(16) . . ?
O15 Mo6 O5 82.58(14) . . ?
O2 Mo6 O5 81.84(13) . . ?
O11 Mo6 O5 78.40(14) . . ?
O19 Mo6 O5 73.06(13) . . ?
O31 Mo6 Mo3 101.24(14) . . ?
O15 Mo6 Mo3 48.23(10) . . ?
O2 Mo6 Mo3 48.92(10) . . ?
O11 Mo6 Mo3 133.85(11) . . ?
O19 Mo6 Mo3 132.87(10) . . ?
O5 Mo6 Mo3 89.08(9) . . ?
O54 Mo7 O50 106.83(18) . . ?
O54 Mo7 O7 101.55(18) . . ?
O50 Mo7 O7 95.04(15) . . ?
O54 Mo7 O35 95.22(18) . . ?
O50 Mo7 O35 88.36(15) . . ?
O7 Mo7 O35 161.08(15) . . ?
O54 Mo7 O44 99.71(18) . . ?
O50 Mo7 O44 152.81(15) . . ?
O7 Mo7 O44 85.22(14) . . ?
O35 Mo7 O44 83.36(15) . . ?
O54 Mo7 O17 171.03(17) . . ?
O50 Mo7 O17 81.06(14) . . ?
O7 Mo7 O17 81.64(14) . . ?
O35 Mo7 O17 80.51(14) . . ?
O44 Mo7 O17 72.06(13) . . ?
O54 Mo7 Mo1 100.07(15) . . ?
O50 Mo7 Mo1 48.33(11) . . ?
O7 Mo7 Mo1 48.69(10) . . ?
O35 Mo7 Mo1 136.58(11) . . ?
O44 Mo7 Mo1 132.57(10) . . ?
O17 Mo7 Mo1 88.36(9) . . ?
O47 Mo8 O42 106.14(18) . . ?
O47 Mo8 O6 100.73(17) . . ?
O42 Mo8 O6 95.48(15) . . ?
O47 Mo8 O30 95.80(18) . . ?
O42 Mo8 O30 86.96(15) . . ?
O6 Mo8 O30 161.87(14) . . ?
O47 Mo8 O19 98.82(17) . . ?
O42 Mo8 O19 153.82(15) . . ?
O6 Mo8 O19 87.37(14) . . ?
O30 Mo8 O19 82.75(15) . . ?
O47 Mo8 O5 170.93(17) . . ?
O42 Mo8 O5 82.50(14) . . ?
O6 Mo8 O5 80.80(13) . . ?
O30 Mo8 O5 81.71(14) . . ?
O19 Mo8 O5 72.25(13) . . ?
O47 Mo8 Mo2 99.85(14) . . ?
O42 Mo8 Mo2 48.32(11) . . ?
O6 Mo8 Mo2 48.86(10) . . ?
O30 Mo8 Mo2 135.12(11) . . ?
O19 Mo8 Mo2 134.83(10) . . ?
O5 Mo8 Mo2 87.91(9) . . ?
O52 Mo9 O24 104.98(19) . . ?
O52 Mo9 O1 103.16(18) . . ?
O24 Mo9 O1 94.98(15) . . ?
O52 Mo9 O28 98.75(19) . . ?
O24 Mo9 O28 85.83(16) . . ?
O1 Mo9 O28 157.04(15) . . ?
O52 Mo9 O29 97.19(18) . . ?
O24 Mo9 O29 157.13(15) . . ?
O1 Mo9 O29 85.21(14) . . ?
O28 Mo9 O29 85.33(15) . . ?
O52 Mo9 O26 168.58(17) . . ?
O24 Mo9 O26 84.76(14) . . ?
O1 Mo9 O26 81.52(13) . . ?
O28 Mo9 O26 75.70(14) . . ?
O29 Mo9 O26 72.62(13) . . ?
O52 Mo9 Mo11 101.18(15) . . ?
O24 Mo9 Mo11 47.77(11) . . ?
O1 Mo9 Mo11 48.78(10) . . ?
O28 Mo9 Mo11 132.79(11) . . ?
O29 Mo9 Mo11 133.14(10) . . ?
O26 Mo9 Mo11 89.76(9) . . ?
O61 Mo10 O41 105.19(19) . . ?
O61 Mo10 O9 102.62(18) . . ?
O41 Mo10 O9 94.88(15) . . ?
O61 Mo10 O22 97.48(18) . . ?
O41 Mo10 O22 87.95(16) . . ?
O9 Mo10 O22 158.17(15) . . ?
O61 Mo10 O10 98.18(18) . . ?
O41 Mo10 O10 156.03(15) . . ?
O9 Mo10 O10 85.00(14) . . ?
O22 Mo10 O10 83.76(15) . . ?
O61 Mo10 O27 170.03(17) . . ?
O41 Mo10 O27 84.04(14) . . ?
O9 Mo10 O27 79.93(13) . . ?
O22 Mo10 O27 78.84(14) . . ?
O10 Mo10 O27 72.30(13) . . ?
O61 Mo10 Mo12 100.82(15) . . ?
O41 Mo10 Mo12 47.61(11) . . ?
O9 Mo10 Mo12 48.85(10) . . ?
O22 Mo10 Mo12 134.97(12) . . ?
O10 Mo10 Mo12 132.83(10) . . ?
O27 Mo10 Mo12 88.14(9) . . ?
O59 Mo11 O24 106.15(19) . . ?
O59 Mo11 O1 102.53(18) . . ?
O24 Mo11 O1 95.22(15) . . ?
O59 Mo11 O45 95.80(18) . . ?
O24 Mo11 O45 87.58(16) . . ?
O1 Mo11 O45 159.85(15) . . ?
O59 Mo11 O3 98.45(18) . . ?
O24 Mo11 O3 154.14(15) . . ?
O1 Mo11 O3 86.96(14) . . ?
O45 Mo11 O3 82.08(15) . . ?
O59 Mo11 O14 169.68(17) . . ?
O24 Mo11 O14 83.62(14) . . ?
O1 Mo11 O14 79.42(13) . . ?
O45 Mo11 O14 81.08(14) . . ?
O3 Mo11 O14 71.43(13) . . ?
O59 Mo11 Mo9 101.61(15) . . ?
O24 Mo11 Mo9 47.88(11) . . ?
O1 Mo11 Mo9 48.90(10) . . ?
O45 Mo11 Mo9 135.07(12) . . ?
O3 Mo11 Mo9 134.40(10) . . ?
O14 Mo11 Mo9 87.35(8) . . ?
O58 Mo12 O41 106.28(18) . . ?
O58 Mo12 O9 100.54(18) . . ?
O41 Mo12 O9 96.11(15) . . ?
O58 Mo12 O43 95.72(18) . . ?
O41 Mo12 O43 86.25(16) . . ?
O9 Mo12 O43 162.16(15) . . ?
O58 Mo12 O44 97.69(17) . . ?
O41 Mo12 O44 154.60(15) . . ?
O9 Mo12 O44 87.51(14) . . ?
O43 Mo12 O44 83.07(15) . . ?
O58 Mo12 O17 169.00(17) . . ?
O41 Mo12 O17 84.08(15) . . ?
O9 Mo12 O17 81.63(14) . . ?
O43 Mo12 O17 81.04(14) . . ?
O44 Mo12 O17 71.54(13) . . ?
O58 Mo12 Mo10 100.10(15) . . ?
O41 Mo12 Mo10 48.44(11) . . ?
O9 Mo12 Mo10 49.29(10) . . ?
O43 Mo12 Mo10 134.54(11) . . ?
O44 Mo12 Mo10 135.50(10) . . ?
O17 Mo12 Mo10 89.51(9) . . ?
O23 P1 O26 114.6(2) . . ?
O23 P1 O5 110.5(2) . . ?
O26 P1 O5 107.14(19) . . ?
O23 P1 O14 109.0(2) . . ?
O26 P1 O14 106.7(2) . . ?
O5 P1 O14 108.68(19) . . ?
O30 P2 O11 114.7(2) . . ?
O30 P2 O32 105.9(2) . . ?
O11 P2 O32 112.9(2) . . ?
O30 P2 O18 108.0(2) . . ?
O11 P2 O18 106.3(2) . . ?
O32 P2 O18 108.9(3) . . ?
O36 P3 O35 110.4(2) . . ?
O36 P3 O43 109.5(2) . . ?
O35 P3 O43 112.2(2) . . ?
O36 P3 O60 106.4(2) . . ?
O35 P3 O60 109.0(3) . . ?
O43 P3 O60 109.1(2) . . ?
O4 P4 O45 111.6(2) . . ?
O4 P4 O34 111.1(2) . . ?
O45 P4 O34 111.4(2) . . ?
O4 P4 O55 111.7(2) . . ?
O45 P4 O55 107.0(2) . . ?
O34 P4 O55 103.7(2) . . ?
O8 P5 O27 113.2(2) . . ?
O8 P5 O17 110.7(2) . . ?
O27 P5 O17 108.1(2) . . ?
O8 P5 O20 108.3(2) . . ?
O27 P5 O20 107.7(2) . . ?
O17 P5 O20 108.7(2) . . ?
O51 P6 O46 110.6(3) . . ?
O51 P6 O38 112.8(3) . . ?
O46 P6 O38 111.6(2) . . ?
O51 P6 O62 107.7(3) . . ?
O46 P6 O62 107.1(3) . . ?
O38 P6 O62 106.8(2) . . ?
O49 P7 O22 114.0(3) . . ?
O49 P7 O39 113.4(3) . . ?
O22 P7 O39 110.2(2) . . ?
O49 P7 O21 108.9(2) . . ?
O22 P7 O21 103.9(2) . . ?
O39 P7 O21 105.7(2) . . ?
O33 P8 O28 115.8(2) . . ?
O33 P8 O40 112.2(2) . . ?
O28 P8 O40 109.9(2) . . ?
O33 P8 O53 105.0(2) . . ?
O28 P8 O53 107.8(2) . . ?
O40 P8 O53 105.5(2) . . ?
O6 Mn1 O6 180.0 2_666 . ?
O6 Mn1 O1 84.53(13) 2_666 . ?
O6 Mn1 O1 95.47(13) . . ?
O6 Mn1 O1 95.47(13) 2_666 2_666 ?
O6 Mn1 O1 84.53(13) . 2_666 ?
O1 Mn1 O1 180.00(15) . 2_666 ?
O6 Mn1 O2 84.14(13) 2_666 . ?
O6 Mn1 O2 95.86(13) . . ?
O1 Mn1 O2 98.26(12) . . ?
O1 Mn1 O2 81.74(12) 2_666 . ?
O6 Mn1 O2 95.86(13) 2_666 2_666 ?
O6 Mn1 O2 84.14(13) . 2_666 ?
O1 Mn1 O2 81.74(12) . 2_666 ?
O1 Mn1 O2 98.26(12) 2_666 2_666 ?
O2 Mn1 O2 180.00(17) . 2_666 ?
O49 Mn2 O33 90.71(16) . . ?
O49 Mn2 O48 95.98(18) . . ?
O33 Mn2 O48 99.45(17) . . ?
O49 Mn2 O57 92.28(18) . . ?
O33 Mn2 O57 98.03(17) . . ?
O48 Mn2 O57 160.54(17) . . ?
O49 Mn2 O23 174.30(16) . . ?
O33 Mn2 O23 94.46(15) . . ?
O48 Mn2 O23 85.53(15) . . ?
O57 Mn2 O23 84.65(15) . . ?
O49 Mn2 O8 95.65(15) . . ?
O33 Mn2 O8 173.48(14) . . ?
O48 Mn2 O8 78.51(15) . . ?
O57 Mn2 O8 83.18(15) . . ?
O23 Mn2 O8 79.24(13) . . ?
O9 Mn3 O9 180.0 2 . ?
O9 Mn3 O12 94.21(13) 2 2 ?
O9 Mn3 O12 85.80(13) . 2 ?
O9 Mn3 O12 85.80(13) 2 . ?
O9 Mn3 O12 94.20(13) . . ?
O12 Mn3 O12 180.0 2 . ?
O9 Mn3 O7 81.84(13) 2 . ?
O9 Mn3 O7 98.16(13) . . ?
O12 Mn3 O7 84.02(13) 2 . ?
O12 Mn3 O7 95.98(13) . . ?
O9 Mn3 O7 98.16(13) 2 2 ?
O9 Mn3 O7 81.84(13) . 2 ?
O12 Mn3 O7 95.98(13) 2 2 ?
O12 Mn3 O7 84.02(13) . 2 ?
O7 Mn3 O7 180.00(5) . 2 ?
O4 Pb1 O8 79.12(13) . . ?
O4 Pb1 O23 87.46(13) . . ?
O8 Pb1 O23 72.78(12) . . ?
O4 Pb1 O51 160.79(15) . . ?
O8 Pb1 O51 82.52(14) . . ?
O23 Pb1 O51 81.73(13) . . ?
Mo11 O1 Mo9 82.32(13) . . ?
Mo11 O1 Mn1 132.60(17) . . ?
Mo9 O1 Mn1 135.70(18) . . ?
Mo3 O2 Mo6 81.92(13) . . ?
Mo3 O2 Mn1 131.76(17) . . ?
Mo6 O2 Mn1 134.98(17) . . ?
Mo11 O3 Mo3 112.68(16) . . ?
Mo11 O3 H3B 111.4 . . ?
Mo3 O3 H3B 104.1 . . ?
P4 O4 Pb1 117.4(2) . . ?
P1 O5 Mo6 124.68(19) . . ?
P1 O5 Mo8 128.22(19) . . ?
Mo6 O5 Mo8 100.39(13) . . ?
Mo2 O6 Mo8 81.74(13) . . ?
Mo2 O6 Mn1 135.18(18) . . ?
Mo8 O6 Mn1 133.89(17) . . ?
Mo1 O7 Mo7 82.41(13) . . ?
Mo1 O7 Mn3 134.12(17) . . ?
Mo7 O7 Mn3 132.13(18) . . ?
P5 O8 Mn2 133.2(2) . . ?
P5 O8 Pb1 120.13(19) . . ?
Mn2 O8 Pb1 105.13(14) . . ?
Mo12 O9 Mo10 81.86(13) . . ?
Mo12 O9 Mn3 131.99(18) . . ?
Mo10 O9 Mn3 137.69(18) . . ?
Mo5 O10 Mo10 114.86(16) . . ?
Mo5 O10 H10B 99.4 . . ?
Mo10 O10 H10B 110.7 . . ?
P2 O11 Mo6 133.0(2) . . ?
Mo4 O12 Mo5 82.17(13) . . ?
Mo4 O12 Mn3 133.19(18) . . ?
Mo5 O12 Mn3 135.05(18) . . ?
P1 O14 Mo3 124.96(19) . . ?
P1 O14 Mo11 128.39(19) . . ?
Mo3 O14 Mo11 101.82(13) . . ?
Mo3 O15 Mo6 83.44(14) . . ?
Mo4 O16 Mo5 84.26(14) . . ?
P5 O17 Mo7 125.6(2) . . ?
P5 O17 Mo12 126.4(2) . . ?
Mo7 O17 Mo12 100.88(13) . . ?
P2 O18 H18 109.5 . . ?
Mo8 O19 Mo6 113.54(16) . . ?
Mo8 O19 H19B 105.4 . . ?
Mo6 O19 H19B 104.0 . . ?
P5 O20 Mo1 125.24(19) . . ?
P5 O20 Mo4 126.6(2) . . ?
Mo1 O20 Mo4 102.17(14) . . ?
P7 O21 H21 109.5 . . ?
P7 O22 Mo10 130.9(2) . . ?
P1 O23 Mn2 130.8(2) . . ?
P1 O23 Pb1 119.12(19) . . ?
Mn2 O23 Pb1 102.77(14) . . ?
Mo11 O24 Mo9 84.35(14) . . ?
P1 O26 Mo2 126.3(2) . . ?
P1 O26 Mo9 126.0(2) . . ?
Mo2 O26 Mo9 98.83(13) . . ?
P5 O27 Mo5 126.6(2) . . ?
P5 O27 Mo10 126.6(2) . . ?
Mo5 O27 Mo10 99.31(13) . . ?
P8 O28 Mo9 132.8(2) . . ?
Mo2 O29 Mo9 114.78(16) . . ?
Mo2 O29 H29B 114.4 . . ?
Mo9 O29 H29B 112.0 . . ?
P2 O30 Mo8 132.4(2) . . ?
P8 O33 Mn2 151.4(3) . . ?
P4 O34 Mo3 134.9(2) . . ?
P3 O35 Mo7 128.9(2) . . ?
Mo4 O37 Mo1 112.52(16) . . ?
Mo4 O37 H37B 110.6 . . ?
Mo1 O37 H37B 103.8 . . ?
P6 O38 Mo4 132.9(2) . . ?
P7 O39 Mo5 133.3(2) . . ?
P8 O40 Mo2 128.9(2) . . ?
Mo12 O41 Mo10 83.95(15) . . ?
Mo8 O42 Mo2 83.70(14) . . ?
P3 O43 Mo12 128.3(2) . . ?
Mo7 O44 Mo12 114.64(16) . . ?
Mo7 O44 H44A 109.2 . . ?
Mo12 O44 H44A 108.9 . . ?
P4 O45 Mo11 134.6(2) . . ?
P6 O46 Mo1 133.5(2) . . ?
Mn2 O48 H48A 114.1 . . ?
P7 O49 Mn2 160.4(3) . . ?
Mo1 O50 Mo7 83.34(14) . . ?
P6 O51 Pb1 123.6(2) . . ?
P8 O53 H53 109.5 . . ?
P4 O55 H55 109.5 . . ?
Mn2 O57 H57A 120.4 . . ?
Mn2 O57 H57B 111.0 . . ?
H57A O57 H57B 90.7 . . ?
P3 O60 H60 109.5 . . ?
P6 O62 H62 109.5 . . ?
N1 C1 C2 120.0(8) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 117.4(6) . . ?
C2 C3 C6 122.1(6) . . ?
C4 C3 C6 120.4(6) . . ?
C5 C4 C3 120.0(8) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 119.8(8) . . ?
N1 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C3 113.7(6) . . ?
C7 C6 H6A 108.8 . . ?
C3 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C3 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C8 112.2(6) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C11 C8 C7 111.0(7) . . ?
C11 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C11 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 C10 119.7(7) . . ?
N2 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 120.3(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 117.7(7) . . ?
C12 C11 C8 120.1(7) . . ?
C10 C11 C8 122.2(7) . . ?
C13 C12 C11 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N2 C13 C12 120.5(7) . . ?
N2 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
N3 C14 C15 121.5(12) . . ?
N3 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 120.0(10) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 116.6(11) . . ?
C17 C16 C19 128.8(16) . . ?
C15 C16 C19 113.8(14) . . ?
C18 C17 C16 118.9(12) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N3 C18 C17 121.8(9) . . ?
N3 C18 H18A 119.1 . . ?
C17 C18 H18A 119.1 . . ?
C20' C19 C16 175(3) . . ?
C20 C19 C16 107.6(17) . . ?
C26 N4 C22 122.7(17) . . ?
C19 C20 C21 105.9(14) . . ?
C24 C21 C20 113.7(14) . . ?
C23 C22 N4 119(2) . . ?
C22 C23 C24 120(2) . . ?
C24 C25 C26 118.9(19) . . ?
C26 N4' C22' 124.3(19) . . ?
C19 C20' C21' 167(4) . . ?
C20' C21' C24 116.8(19) . . ?
N4' C22' C23' 120(3) . . ?
C22' C23' C24 116(2) . . ?
C24 C25' C26 119.0(19) . . ?
C25 C24 C23 117.0(15) . . ?
C25' C24 C21' 130.9(17) . . ?
C25' C24 C23' 117.8(14) . . ?
C21' C24 C23' 110.2(16) . . ?
C25 C24 C21 124.3(15) . . ?
C23 C24 C21 115.0(13) . . ?
N4 C26 C25 121.4(16) . . ?
N4' C26 C25' 121.4(17) . . ?
C27 N5 C31 120.0 . . ?
C28 C27 N5 120.0 . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 C32 117(2) . . ?
C28 C29 C32 123(2) . . ?
C29 C30 C31 120.0 . . ?
C30 C31 N5 120.0 . . ?
C33 C32 C33 97(2) . 2_576 ?
C33 C32 C29 131(3) . . ?
C33 C32 C29 110.2(19) 2_576 . ?
C33 C32 C32 53.8(16) . 2_576 ?
C33 C32 C32 42.8(14) 2_576 2_576 ?
C29 C32 C32 137(3) . 2_576 ?
C27' N5' C31' 120.0 . . ?
C28' C27' N5' 120.0 . . ?
C27' C28' C29' 120.0 . . ?
C30' C29' C28' 120.0 . . ?
C30' C29' C32' 130(2) . . ?
C28' C29' C32' 110(2) . . ?
C29' C30' C31' 120.0 . . ?
C30' C31' N5' 120.0 . . ?
C29' C32' C33 111(2) . . ?
C32 C33 C32 83(2) . 2_576 ?
C32 C33 C33 46.1(15) . 2_576 ?
C32 C33 C33 37.3(12) 2_576 2_576 ?
C32' C33 C33 92.0(19) . 2_576 ?
C1 N1 C5 122.4(7) . . ?
C1 N1 H1A 118.8 . . ?
C5 N1 H1A 118.8 . . ?
C9 N2 C13 121.3(7) . . ?
C9 N2 H2A 119.3 . . ?
C13 N2 H2A 119.3 . . ?
C18 N3 C14 121.0(11) . . ?
C18 N3 H3 119.5 . . ?
C14 N3 H3 119.5 . . ?

_refine_diff_density_max         1.560
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.137

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ni
_database_code_depnum_ccdc_archive 'CCDC 1579483'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_Ni                  
;
PROBLEM: Short Inter D...A Contact  O2W    ..  O32     ..       2.46 Ang.
RESPONSE: The short inter contact is asbribed to the diordered water molecules.
;
# Added during the CSD deposition process: Thursday 12 October 2017 04:50 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H98 Mo24 N6 Ni4 O134 P16 Pb2'
_chemical_formula_weight         6242.45

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

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'

_cell_length_a                   22.1924(8)
_cell_length_b                   21.7343(7)
_cell_length_c                   16.5637(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.612(3)
_cell_angle_gamma                90
_cell_volume                     7936.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7522
_cell_measurement_theta_min      2.8111
_cell_measurement_theta_max      29.1624

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.608
_exptl_crystal_F_000             5920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    4.678
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14553
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.817
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             6963
_reflns_number_gt                6198
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+155.0109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6963
_refine_ls_number_parameters     580
_refine_ls_number_restraints     667
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.37458(3) 0.21896(3) -0.13165(4) 0.01630(16) Uani 1 1 d . . . . .
Mo2 Mo 0.28981(3) 0.09736(3) 0.10543(4) 0.01306(16) Uani 1 1 d . . . . .
Mo3 Mo 0.31205(3) 0.09269(3) -0.04393(4) 0.01376(16) Uani 1 1 d . . . . .
Mo4 Mo 0.32067(3) 0.23050(3) 0.21830(4) 0.01537(16) Uani 1 1 d . . . . .
Mo5 Mo 0.39982(3) 0.31696(3) -0.04678(4) 0.01762(17) Uani 1 1 d . . . . .
Mo6 Mo 0.36866(3) 0.32397(3) 0.15293(4) 0.01762(17) Uani 1 1 d . . . . .
P1 P 0.41055(9) 0.18733(8) 0.07101(11) 0.0120(4) Uani 1 1 d . . . . .
P2 P 0.43245(9) 0.07877(9) -0.14828(12) 0.0173(4) Uani 1 1 d . . . . .
P3 P 0.50272(11) 0.36336(13) 0.10184(16) 0.0366(6) Uani 1 1 d . . . . .
P4 P 0.37438(9) 0.09592(9) 0.28304(11) 0.0140(4) Uani 1 1 d . . . . .
Ni1 Ni 0.2500 0.2500 0.0000 0.0134(3) Uani 1 2 d S . P . .
Ni2 Ni 0.5000 0.02312(6) 0.2500 0.0135(3) Uani 1 2 d S T P . .
Pb1 Pb 0.5000 0.18456(2) 0.2500 0.02052(13) Uani 1 2 d S T P . .
O1 O 0.3240(2) 0.2686(2) -0.0656(3) 0.0164(11) Uani 1 1 d . . . . .
O2 O 0.4723(2) 0.1622(2) 0.1016(3) 0.0186(11) Uani 1 1 d . . . . .
O3 O 0.2959(2) 0.2747(2) 0.1150(3) 0.0167(11) Uani 1 1 d . . . . .
O4 O 0.4394(2) 0.0405(3) -0.2222(3) 0.0217(12) Uani 1 1 d . . . . .
O5 O 0.4415(2) 0.0936(2) 0.2720(3) 0.0166(11) Uani 1 1 d . . . . .
O6 O 0.2557(2) 0.1648(2) 0.1781(3) 0.0180(11) Uani 1 1 d . . . . .
O7 O 0.3874(2) 0.1627(2) -0.0143(3) 0.0141(11) Uani 1 1 d . . . . .
O8 O 0.3499(2) 0.0527(2) 0.0537(3) 0.0159(11) Uani 1 1 d . . . . .
O9 O 0.2664(2) 0.1534(2) 0.0132(3) 0.0145(11) Uani 1 1 d . . . . .
O10 O 0.3040(2) 0.1544(2) -0.1410(3) 0.0184(11) Uani 1 1 d . . . . .
O11 O 0.4105(2) 0.2587(2) 0.0677(3) 0.0155(11) Uani 1 1 d . . . . .
O12 O 0.4647(2) 0.0341(2) 0.1244(3) 0.0203(12) Uani 1 1 d . . . . .
O13 O 0.3562(3) 0.1623(3) 0.2950(3) 0.0208(12) Uani 1 1 d . . . . .
O14 O 0.3566(2) 0.3656(2) 0.0394(3) 0.0208(12) Uani 1 1 d . . . . .
O15 O 0.4904(3) 0.0730(3) -0.0837(4) 0.0271(13) Uani 1 1 d . . . . .
O16 O 0.4021(3) 0.2664(2) 0.2363(3) 0.0216(12) Uani 1 1 d . . . . .
O17 O 0.2576(3) 0.0441(3) -0.0821(3) 0.0247(13) Uani 1 1 d . . . . .
O18 O 0.2300(2) 0.0500(3) 0.1016(3) 0.0238(13) Uani 1 1 d . . . . .
O19 O 0.4261(3) 0.1472(3) -0.1668(3) 0.0234(13) Uani 1 1 d . . . . .
O20 O 0.3631(3) 0.0638(3) 0.3643(3) 0.0271(14) Uani 1 1 d . . . . .
O21 O 0.2818(3) 0.2667(3) 0.2846(4) 0.0295(14) Uani 1 1 d . . . . .
O22 O 0.3643(2) 0.1692(2) 0.1301(3) 0.0136(11) Uani 1 1 d . . . . .
O23 O 0.3347(2) 0.0643(2) 0.2132(3) 0.0185(12) Uani 1 1 d . . . . .
O24 O 0.4510(2) 0.2558(2) -0.0889(3) 0.0209(12) Uani 1 1 d . . . . .
O25 O 0.3894(3) 0.3707(3) -0.1186(4) 0.0304(14) Uani 1 1 d . . . . .
O26 O 0.3779(2) 0.0542(2) -0.1077(3) 0.0197(12) Uani 1 1 d . . . . .
O27 O 0.3387(3) 0.3804(3) 0.2047(4) 0.0292(14) Uani 1 1 d . . . . .
O28 O 0.3584(3) 0.2503(3) -0.2233(4) 0.0298(14) Uani 1 1 d . . . . .
O29 O 0.4551(3) 0.3593(3) 0.1590(4) 0.0302(14) Uani 1 1 d . . . . .
O30 O 0.4787(3) 0.3541(3) 0.0131(4) 0.0274(14) Uani 1 1 d . . . . .
O31 O 0.5504(4) 0.3094(5) 0.1222(5) 0.071(3) Uani 1 1 d . . . . .
O32 O 0.5366(5) 0.4226(5) 0.1148(6) 0.094(4) Uani 1 1 d . . . . .
N1 N 0.9431(5) 0.3045(7) 0.0858(8) 0.040(4) Uani 0.5 1 d G U P . .
C1 C 0.9144(7) 0.3023(7) 0.0067(7) 0.044(4) Uani 0.5 1 d G U P . .
C2 C 0.8593(6) 0.3322(8) -0.0130(6) 0.047(4) Uani 0.5 1 d G U P . .
C3 C 0.8329(5) 0.3643(7) 0.0464(8) 0.049(4) Uani 0.5 1 d G U P . .
C4 C 0.8615(6) 0.3664(8) 0.1256(8) 0.058(5) Uani 0.5 1 d G U P . .
C5 C 0.9166(6) 0.3365(8) 0.1453(6) 0.051(5) Uani 0.5 1 d G U P . .
C6 C 0.7770(10) 0.3994(10) 0.0292(15) 0.058(5) Uani 0.5 1 d D U P . .
C7 C 0.7190(11) 0.3590(13) 0.0277(19) 0.086(6) Uani 0.5 1 d D U P . .
C8 C 0.7213(14) 0.2992(14) -0.0223(19) 0.087(7) Uani 0.5 1 d D U P . .
C13 C 0.4037(17) 0.5011(10) 0.730(2) 0.196(13) Uani 0.5 1 d G U P . .
H13 H 0.4145 0.5402 0.7488 0.236 Uiso 0.5 1 calc R U P . .
C9 C 0.4476(12) 0.4616(12) 0.706(2) 0.202(13) Uani 0.5 1 d DG U P . .
H9 H 0.4878 0.4744 0.7089 0.243 Uiso 0.5 1 calc R U P . .
C10 C 0.4315(11) 0.4032(12) 0.6769(18) 0.177(12) Uani 0.5 1 d DG U P . .
C11 C 0.3714(11) 0.3841(11) 0.672(2) 0.187(12) Uani 0.5 1 d DG U P . .
H11 H 0.3606 0.3450 0.6528 0.224 Uiso 0.5 1 calc R U P . .
C12 C 0.3274(10) 0.4236(13) 0.696(2) 0.185(13) Uani 0.5 1 d G U P . .
H12 H 0.2872 0.4108 0.6927 0.222 Uiso 0.5 1 calc R U P . .
N2 N 0.3436(15) 0.4820(13) 0.725(2) 0.199(13) Uani 0.5 1 d G U P . .
H2 H 0.3164 0.5065 0.7395 0.238 Uiso 0.5 1 calc R U P . .
C14 C 0.4814(18) 0.3607(19) 0.6813(17) 0.179(13) Uani 0.5 1 d D U P . .
H14A H 0.5167 0.3848 0.6720 0.215 Uiso 0.5 1 calc R U P . .
H14B H 0.4733 0.3336 0.6348 0.215 Uiso 0.5 1 calc R U P . .
C15 C 0.5000 0.3216(14) 0.7500 0.187(15) Uani 0.5 2 d DS TU P . .
H15A H 0.5334 0.2955 0.7384 0.224 Uiso 0.25 1 calc R U P . .
H15B H 0.4666 0.2955 0.7616 0.224 Uiso 0.25 1 calc R U P . .
N1' N 0.9403(8) 0.3128(9) 0.0570(13) 0.067(6) Uani 0.5 1 d G U P . .
C5' C 0.9077(9) 0.2983(10) 0.1212(10) 0.083(6) Uani 0.5 1 d G U P . .
C4' C 0.8549(9) 0.2636(11) 0.1073(9) 0.081(5) Uani 0.5 1 d G U P . .
C3' C 0.8347(8) 0.2434(10) 0.0292(11) 0.075(5) Uani 0.5 1 d G U P . .
C2' C 0.8673(9) 0.2579(10) -0.0350(9) 0.078(5) Uani 0.5 1 d G U P . .
C1' C 0.9201(9) 0.2926(10) -0.0211(11) 0.072(6) Uani 0.5 1 d G U P . .
O1W O 0.2709(9) 0.9423(9) 0.2205(12) 0.210(11) Uani 1 1 d . . . . .
O2W O 0.6403(15) 0.463(2) 0.146(2) 0.23(3) Uani 0.5 1 d . . P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O28 1.664(6) . ?
Mo1 O24 1.935(5) . ?
Mo1 O1 1.976(5) . ?
Mo1 O19 2.058(5) . ?
Mo1 O10 2.095(5) . ?
Mo1 O7 2.286(5) . ?
Mo1 Mo5 2.5779(9) . ?
Mo2 O18 1.676(5) . ?
Mo2 O8 1.928(5) . ?
Mo2 O9 1.977(5) . ?
Mo2 O23 2.070(5) . ?
Mo2 O6 2.093(5) . ?
Mo2 O22 2.276(5) . ?
Mo2 Mo3 2.5798(9) . ?
Mo3 O17 1.674(5) . ?
Mo3 O8 1.940(5) . ?
Mo3 O9 1.972(5) . ?
Mo3 O26 2.074(5) . ?
Mo3 O10 2.085(5) . ?
Mo3 O7 2.273(5) . ?
Mo4 O21 1.669(6) . ?
Mo4 O16 1.959(6) . ?
Mo4 O3 1.984(5) . ?
Mo4 O13 2.050(5) . ?
Mo4 O6 2.084(5) . ?
Mo4 O22 2.275(5) . ?
Mo4 Mo6 2.5884(10) . ?
Mo5 O25 1.664(6) . ?
Mo5 O24 1.931(5) . ?
Mo5 O1 1.977(5) . ?
Mo5 O30 2.073(6) . ?
Mo5 O14 2.096(5) . ?
Mo5 O11 2.269(5) . ?
Mo6 O27 1.677(6) . ?
Mo6 O16 1.945(5) . ?
Mo6 O3 1.979(5) . ?
Mo6 O29 2.058(6) . ?
Mo6 O14 2.076(6) . ?
Mo6 O11 2.273(5) . ?
P1 O2 1.508(5) . ?
P1 O7 1.543(5) . ?
P1 O22 1.548(5) . ?
P1 O11 1.553(5) . ?
P2 O4 1.502(6) . ?
P2 O19 1.521(6) . ?
P2 O26 1.547(6) . ?
P2 O15 1.581(6) . ?
P3 O32 1.494(9) . ?
P3 O29 1.500(7) . ?
P3 O30 1.519(6) . ?
P3 O31 1.589(8) . ?
P4 O13 1.517(6) . ?
P4 O5 1.522(5) . ?
P4 O23 1.535(5) . ?
P4 O20 1.561(6) . ?
Ni1 O1 2.110(5) . ?
Ni1 O1 2.110(5) 7 ?
Ni1 O3 2.123(5) 7 ?
Ni1 O3 2.123(5) . ?
Ni1 O9 2.137(5) . ?
Ni1 O9 2.137(5) 7 ?
Ni2 O4 2.020(5) 6_556 ?
Ni2 O4 2.020(5) 5_655 ?
Ni2 O5 2.067(5) 2_655 ?
Ni2 O5 2.067(5) . ?
Ni2 O12 2.150(5) . ?
Ni2 O12 2.150(5) 2_655 ?
Pb1 O5 2.417(5) . ?
Pb1 O5 2.417(5) 2_655 ?
Pb1 O2 2.512(5) 2_655 ?
Pb1 O2 2.512(5) . ?
O4 Ni2 2.020(5) 5_655 ?
N1 N1' 0.51(2) . ?
N1 C5' 1.04(3) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
N1 C1' 1.80(2) . ?
C1 C1' 0.53(2) . ?
C1 N1' 0.98(2) . ?
C1 C2 1.3900 . ?
C1 C2' 1.53(3) . ?
C1 C5' 1.921(19) . ?
C2 C3 1.3900 . ?
C2 C1' 1.62(3) . ?
C2 C2' 1.67(3) . ?
C3 C4 1.3900 . ?
C3 C6 1.46(2) . ?
C4 C5 1.3900 . ?
C4 C5' 1.81(3) . ?
C5 C5' 0.93(3) . ?
C5 N1' 1.69(3) . ?
C6 C7 1.555(10) . ?
C7 C8 1.544(10) . ?
C8 C3' 1.55(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 1.437(10) . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 N2 1.3900 . ?
C12 H12 0.9300 . ?
N2 H2 0.8600 . ?
C14 C15 1.443(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C14 1.443(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 1.55(3) 7_655 ?
C2' C1' 1.3900 . ?

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
_geom_angle_publ_flag
O28 Mo1 O24 104.6(3) . . ?
O28 Mo1 O1 101.9(3) . . ?
O24 Mo1 O1 95.8(2) . . ?
O28 Mo1 O19 96.9(3) . . ?
O24 Mo1 O19 85.7(2) . . ?
O1 Mo1 O19 160.1(2) . . ?
O28 Mo1 O10 97.2(3) . . ?
O24 Mo1 O10 157.0(2) . . ?
O1 Mo1 O10 86.5(2) . . ?
O19 Mo1 O10 84.6(2) . . ?
O28 Mo1 O7 170.6(3) . . ?
O24 Mo1 O7 83.8(2) . . ?
O1 Mo1 O7 81.0(2) . . ?
O19 Mo1 O7 79.4(2) . . ?
O10 Mo1 O7 73.93(19) . . ?
O28 Mo1 Mo5 99.8(2) . . ?
O24 Mo1 Mo5 48.11(16) . . ?
O1 Mo1 Mo5 49.32(15) . . ?
O19 Mo1 Mo5 133.47(17) . . ?
O10 Mo1 Mo5 134.99(15) . . ?
O7 Mo1 Mo5 88.86(13) . . ?
O18 Mo2 O8 105.0(3) . . ?
O18 Mo2 O9 102.3(2) . . ?
O8 Mo2 O9 95.8(2) . . ?
O18 Mo2 O23 96.9(2) . . ?
O8 Mo2 O23 85.4(2) . . ?
O9 Mo2 O23 159.8(2) . . ?
O18 Mo2 O6 96.6(3) . . ?
O8 Mo2 O6 157.3(2) . . ?
O9 Mo2 O6 86.1(2) . . ?
O23 Mo2 O6 85.3(2) . . ?
O18 Mo2 O22 169.8(2) . . ?
O8 Mo2 O22 84.2(2) . . ?
O9 Mo2 O22 80.61(19) . . ?
O23 Mo2 O22 79.41(19) . . ?
O6 Mo2 O22 73.75(19) . . ?
O18 Mo2 Mo3 100.2(2) . . ?
O8 Mo2 Mo3 48.35(15) . . ?
O9 Mo2 Mo3 49.12(14) . . ?
O23 Mo2 Mo3 133.39(15) . . ?
O6 Mo2 Mo3 134.52(15) . . ?
O22 Mo2 Mo3 89.08(13) . . ?
O17 Mo3 O8 104.9(3) . . ?
O17 Mo3 O9 102.4(2) . . ?
O8 Mo3 O9 95.6(2) . . ?
O17 Mo3 O26 94.2(2) . . ?
O8 Mo3 O26 88.9(2) . . ?
O9 Mo3 O26 161.0(2) . . ?
O17 Mo3 O10 96.9(2) . . ?
O8 Mo3 O10 157.1(2) . . ?
O9 Mo3 O10 86.3(2) . . ?
O26 Mo3 O10 82.5(2) . . ?
O17 Mo3 O7 170.3(2) . . ?
O8 Mo3 O7 83.3(2) . . ?
O9 Mo3 O7 81.59(19) . . ?
O26 Mo3 O7 80.6(2) . . ?
O10 Mo3 O7 74.39(19) . . ?
O17 Mo3 Mo2 100.2(2) . . ?
O8 Mo3 Mo2 47.98(15) . . ?
O9 Mo3 Mo2 49.28(14) . . ?
O26 Mo3 Mo2 136.69(15) . . ?
O10 Mo3 Mo2 134.82(15) . . ?
O7 Mo3 Mo2 89.08(13) . . ?
O21 Mo4 O16 104.5(3) . . ?
O21 Mo4 O3 103.1(3) . . ?
O16 Mo4 O3 95.6(2) . . ?
O21 Mo4 O13 97.2(3) . . ?
O16 Mo4 O13 84.9(2) . . ?
O3 Mo4 O13 158.9(2) . . ?
O21 Mo4 O6 98.1(3) . . ?
O16 Mo4 O6 156.1(2) . . ?
O3 Mo4 O6 86.8(2) . . ?
O13 Mo4 O6 84.6(2) . . ?
O21 Mo4 O22 171.5(3) . . ?
O16 Mo4 O22 83.0(2) . . ?
O3 Mo4 O22 79.98(19) . . ?
O13 Mo4 O22 79.16(19) . . ?
O6 Mo4 O22 73.96(19) . . ?
O21 Mo4 Mo6 100.1(2) . . ?
O16 Mo4 Mo6 48.24(16) . . ?
O3 Mo4 Mo6 49.12(15) . . ?
O13 Mo4 Mo6 132.77(16) . . ?
O6 Mo4 Mo6 135.03(15) . . ?
O22 Mo4 Mo6 88.00(13) . . ?
O25 Mo5 O24 105.3(3) . . ?
O25 Mo5 O1 102.4(3) . . ?
O24 Mo5 O1 95.9(2) . . ?
O25 Mo5 O30 96.2(3) . . ?
O24 Mo5 O30 86.6(2) . . ?
O1 Mo5 O30 159.8(2) . . ?
O25 Mo5 O14 95.5(3) . . ?
O24 Mo5 O14 158.2(2) . . ?
O1 Mo5 O14 85.8(2) . . ?
O30 Mo5 O14 84.6(2) . . ?
O25 Mo5 O11 168.9(3) . . ?
O24 Mo5 O11 84.8(2) . . ?
O1 Mo5 O11 80.8(2) . . ?
O30 Mo5 O11 79.5(2) . . ?
O14 Mo5 O11 74.00(19) . . ?
O25 Mo5 Mo1 100.7(2) . . ?
O24 Mo5 Mo1 48.25(16) . . ?
O1 Mo5 Mo1 49.29(15) . . ?
O30 Mo5 Mo1 134.50(18) . . ?
O14 Mo5 Mo1 134.48(15) . . ?
O11 Mo5 Mo1 89.42(13) . . ?
O27 Mo6 O16 104.4(3) . . ?
O27 Mo6 O3 101.6(3) . . ?
O16 Mo6 O3 96.2(2) . . ?
O27 Mo6 O29 97.2(3) . . ?
O16 Mo6 O29 85.9(2) . . ?
O3 Mo6 O29 160.0(2) . . ?
O27 Mo6 O14 97.3(3) . . ?
O16 Mo6 O14 157.2(2) . . ?
O3 Mo6 O14 86.1(2) . . ?
O29 Mo6 O14 84.5(2) . . ?
O27 Mo6 O11 171.1(2) . . ?
O16 Mo6 O11 83.7(2) . . ?
O3 Mo6 O11 80.9(2) . . ?
O29 Mo6 O11 79.6(2) . . ?
O14 Mo6 O11 74.27(19) . . ?
O27 Mo6 Mo4 98.8(2) . . ?
O16 Mo6 Mo4 48.70(17) . . ?
O3 Mo6 Mo4 49.32(15) . . ?
O29 Mo6 Mo4 134.33(18) . . ?
O14 Mo6 Mo4 134.80(15) . . ?
O11 Mo6 Mo4 89.27(13) . . ?
O2 P1 O7 112.1(3) . . ?
O2 P1 O22 109.8(3) . . ?
O7 P1 O22 108.4(3) . . ?
O2 P1 O11 111.8(3) . . ?
O7 P1 O11 108.3(3) . . ?
O22 P1 O11 106.2(3) . . ?
O4 P2 O19 113.1(3) . . ?
O4 P2 O26 108.8(3) . . ?
O19 P2 O26 111.5(3) . . ?
O4 P2 O15 110.9(3) . . ?
O19 P2 O15 105.3(3) . . ?
O26 P2 O15 107.2(3) . . ?
O32 P3 O29 109.8(5) . . ?
O32 P3 O30 111.6(5) . . ?
O29 P3 O30 114.2(3) . . ?
O32 P3 O31 107.1(7) . . ?
O29 P3 O31 108.9(4) . . ?
O30 P3 O31 105.0(4) . . ?
O13 P4 O5 109.0(3) . . ?
O13 P4 O23 112.7(3) . . ?
O5 P4 O23 112.3(3) . . ?
O13 P4 O20 104.0(3) . . ?
O5 P4 O20 110.1(3) . . ?
O23 P4 O20 108.3(3) . . ?
O1 Ni1 O1 180.0 . 7 ?
O1 Ni1 O3 84.7(2) . 7 ?
O1 Ni1 O3 95.3(2) 7 7 ?
O1 Ni1 O3 95.3(2) . . ?
O1 Ni1 O3 84.7(2) 7 . ?
O3 Ni1 O3 180.0 7 . ?
O1 Ni1 O9 96.19(19) . . ?
O1 Ni1 O9 83.81(19) 7 . ?
O3 Ni1 O9 84.36(19) 7 . ?
O3 Ni1 O9 95.64(19) . . ?
O1 Ni1 O9 83.81(19) . 7 ?
O1 Ni1 O9 96.18(19) 7 7 ?
O3 Ni1 O9 95.64(19) 7 7 ?
O3 Ni1 O9 84.36(19) . 7 ?
O9 Ni1 O9 180.0 . 7 ?
O4 Ni2 O4 93.5(3) 6_556 5_655 ?
O4 Ni2 O5 175.0(2) 6_556 2_655 ?
O4 Ni2 O5 91.1(2) 5_655 2_655 ?
O4 Ni2 O5 91.1(2) 6_556 . ?
O4 Ni2 O5 175.0(2) 5_655 . ?
O5 Ni2 O5 84.4(3) 2_655 . ?
O4 Ni2 O12 96.8(2) 6_556 . ?
O4 Ni2 O12 91.9(2) 5_655 . ?
O5 Ni2 O12 85.0(2) 2_655 . ?
O5 Ni2 O12 85.6(2) . . ?
O4 Ni2 O12 91.9(2) 6_556 2_655 ?
O4 Ni2 O12 96.8(2) 5_655 2_655 ?
O5 Ni2 O12 85.6(2) 2_655 2_655 ?
O5 Ni2 O12 85.0(2) . 2_655 ?
O12 Ni2 O12 167.3(3) . 2_655 ?
O5 Pb1 O5 70.1(2) . 2_655 ?
O5 Pb1 O2 76.65(17) . 2_655 ?
O5 Pb1 O2 85.10(17) 2_655 2_655 ?
O5 Pb1 O2 85.10(17) . . ?
O5 Pb1 O2 76.65(17) 2_655 . ?
O2 Pb1 O2 157.7(2) 2_655 . ?
Mo1 O1 Mo5 81.4(2) . . ?
Mo1 O1 Ni1 134.9(3) . . ?
Mo5 O1 Ni1 136.0(3) . . ?
P1 O2 Pb1 111.7(3) . . ?
Mo6 O3 Mo4 81.56(19) . . ?
Mo6 O3 Ni1 135.4(3) . . ?
Mo4 O3 Ni1 135.1(3) . . ?
P2 O4 Ni2 134.3(3) . 5_655 ?
P4 O5 Ni2 133.6(3) . . ?
P4 O5 Pb1 122.7(3) . . ?
Ni2 O5 Pb1 102.7(2) . . ?
Mo4 O6 Mo2 112.4(2) . . ?
P1 O7 Mo3 126.1(3) . . ?
P1 O7 Mo1 126.1(3) . . ?
Mo3 O7 Mo1 99.11(19) . . ?
Mo2 O8 Mo3 83.7(2) . . ?
Mo3 O9 Mo2 81.60(19) . . ?
Mo3 O9 Ni1 134.4(3) . . ?
Mo2 O9 Ni1 135.3(2) . . ?
Mo3 O10 Mo1 112.2(2) . . ?
P1 O11 Mo5 125.9(3) . . ?
P1 O11 Mo6 126.9(3) . . ?
Mo5 O11 Mo6 99.22(19) . . ?
P4 O13 Mo4 134.1(3) . . ?
Mo6 O14 Mo5 112.0(2) . . ?
Mo6 O16 Mo4 83.1(2) . . ?
P2 O19 Mo1 136.5(3) . . ?
P1 O22 Mo4 128.2(3) . . ?
P1 O22 Mo2 125.6(3) . . ?
Mo4 O22 Mo2 99.38(19) . . ?
P4 O23 Mo2 132.2(3) . . ?
Mo5 O24 Mo1 83.6(2) . . ?
P2 O26 Mo3 135.6(3) . . ?
P3 O29 Mo6 135.3(4) . . ?
P3 O30 Mo5 134.2(4) . . ?
N1' N1 C5' 124(3) . . ?
N1' N1 C1 30(3) . . ?
C5' N1 C1 103.5(11) . . ?
N1' N1 C5 118(3) . . ?
C5' N1 C5 42.2(14) . . ?
C1 N1 C5 120.0 . . ?
N1' N1 C1' 30(2) . . ?
C5' N1 C1' 112.8(16) . . ?
C1 N1 C1' 12.3(9) . . ?
C5 N1 C1' 132.2(9) . . ?
C1' C1 N1' 130(4) . . ?
C1' C1 N1 134(3) . . ?
N1' C1 N1 14.9(15) . . ?
C1' C1 C2 106(3) . . ?
N1' C1 C2 120.2(16) . . ?
N1 C1 C2 120.0 . . ?
C1' C1 C2' 65(3) . . ?
N1' C1 C2' 146(2) . . ?
N1 C1 C2' 131.5(12) . . ?
C2 C1 C2' 69.6(12) . . ?
C1' C1 C5' 152(4) . . ?
N1' C1 C5' 43.8(8) . . ?
N1 C1 C5' 31.8(8) . . ?
C2 C1 C5' 95.0(8) . . ?
C2' C1 C5' 106.9(12) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C1' 138.5(8) . . ?
C1 C2 C1' 18.5(8) . . ?
C3 C2 C2' 134.7(11) . . ?
C1 C2 C2' 59.1(11) . . ?
C1' C2 C2' 50.0(8) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6 122.9(14) . . ?
C4 C3 C6 117.0(14) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C5' 30.6(8) . . ?
C3 C4 C5' 97.7(6) . . ?
C5' C5 C4 100.2(16) . . ?
C5' C5 N1 48.5(16) . . ?
C4 C5 N1 120.0 . . ?
C5' C5 N1' 55.3(13) . . ?
C4 C5 N1' 107.0(8) . . ?
N1 C5 N1' 15.4(9) . . ?
C3 C6 C7 113.0(19) . . ?
C8 C7 C6 114(2) . . ?
C7 C8 C3' 118(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 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C14 123(3) . . ?
C9 C10 C14 114(3) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 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 124.6(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 108(4) . 2_656 ?
C14 C15 H15A 110.1 . . ?
C14 C15 H15A 110.1 2_656 . ?
C14 C15 H15B 110.1 . . ?
C14 C15 H15B 110.1 2_656 . ?
H15A C15 H15B 108.5 . . ?
N1 N1' C1 135(4) . . ?
N1 N1' C5' 38(3) . . ?
C1 N1' C5' 106.9(13) . . ?
N1 N1' C1' 139(3) . . ?
C1 N1' C1' 17.0(13) . . ?
C5' N1' C1' 120.0 . . ?
N1 N1' C5 46(3) . . ?
C1 N1' C5 126.5(19) . . ?
C5' N1' C5 33.5(11) . . ?
C1' N1' C5 143.4(10) . . ?
C5 C5' N1 89(2) . . ?
C5 C5' N1' 91(2) . . ?
N1 C5' N1' 17.7(13) . . ?
C5 C5' C4' 133(2) . . ?
N1 C5' C4' 130.8(14) . . ?
N1' C5' C4' 120.0 . . ?
C5 C5' C4 49.2(13) . . ?
N1 C5' C4 112.6(19) . . ?
N1' C5' C4 101.1(12) . . ?
C4' C5' C4 88.9(12) . . ?
C5 C5' C1 110.1(19) . . ?
N1 C5' C1 44.7(7) . . ?
N1' C5' C1 29.3(8) . . ?
C4' C5' C1 91.2(8) . . ?
C4 C5' C1 96.4(11) . . ?
C3' C4' C5' 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C2' C3' C8 124.4(17) . 7_655 ?
C4' C3' C8 115.4(17) . 7_655 ?
C1' C2' C3' 120.0 . . ?
C1' C2' C1 20.4(8) . . ?
C3' C2' C1 100.8(7) . . ?
C1' C2' C2 63.1(10) . . ?
C3' C2' C2 88.6(10) . . ?
C1 C2' C2 51.3(8) . . ?
C1 C1' C2' 94(3) . . ?
C1 C1' N1' 33(3) . . ?
C2' C1' N1' 120.0 . . ?
C1 C1' C2 56(3) . . ?
C2' C1' C2 66.9(10) . . ?
N1' C1' C2 86.4(9) . . ?
C1 C1' N1 33(2) . . ?
C2' C1' N1 112.1(8) . . ?
N1' C1' N1 10.7(9) . . ?
C2 C1' N1 89.2(10) . . ?

_refine_diff_density_max         2.016
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.206

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cd
_database_code_depnum_ccdc_archive 'CCDC 1579485'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H94 Cd4 Mo24 N6 O132 P16 Pb2'
_chemical_formula_weight         6421.16

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   22.7005(7)
_cell_length_b                   22.0511(6)
_cell_length_c                   16.6886(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.517(3)
_cell_angle_gamma                90
_cell_volume                     8299.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7002
_cell_measurement_theta_min      3.2043
_cell_measurement_theta_max      29.3074

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_F_000             6036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    4.530
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.235
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14624
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.211
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             7284
_reflns_number_gt                6419
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²+162.6245P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7284
_refine_ls_number_parameters     571
_refine_ls_number_restraints     667
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1507
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 . ?

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
_geom_angle_publ_flag
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) . . ?

_refine_diff_density_max         2.661
_refine_diff_density_min         -2.209
_refine_diff_density_rms         0.271

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co
_database_code_depnum_ccdc_archive 'CCDC 1579484'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_Co                  
;
PROBLEM: Short Inter D...A Contact  O2W'   ..  O32     ..       2.46 Ang.
RESPONSE: The short inter contact is asbribed to the diordered water molecules.
;
# Added during the CSD deposition process: Thursday 12 October 2017 04:50 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H98 Co4 Mo24 N6 O134 P16 Pb2'
_chemical_formula_weight         6243.33

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   22.2490(6)
_cell_length_b                   21.8374(6)
_cell_length_c                   16.6022(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.747(3)
_cell_angle_gamma                90
_cell_volume                     8010.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5798
_cell_measurement_theta_min      3.2459
_cell_measurement_theta_max      29.1538

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_F_000             5912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    4.578
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            14523
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.252
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             7045
_reflns_number_gt                6270
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+108.1914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000053(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7045
_refine_ls_number_parameters     581
_refine_ls_number_restraints     661
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 . ?

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
_geom_angle_publ_flag
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) . . ?

_refine_diff_density_max         1.827
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.192

_shelxl_version_number           2014-3

