# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_llxy-110_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2463462'
loop_
_audit_author_name
_audit_author_address
na
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2025-06-11 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H48 Co Mo12 N12 O62 P8'
_chemical_formula_sum            'C30 H48 Co Mo12 N12 O62 P8'
_chemical_formula_weight         3026.77

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'
Co Co 0.3494 0.9721 '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'

_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                   16.9079(8)
_cell_length_b                   24.1648(9)
_cell_length_c                   22.4364(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.053(2)
_cell_angle_gamma                90
_cell_volume                     9076.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_F_000             5836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.023
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47752
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.806
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_full        25.063
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8038
_reflns_number_gt                6442
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1005P)²+270.4288P] 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         8038
_refine_ls_number_parameters     514
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.2110
_refine_ls_wR_factor_gt          0.1981
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.023
_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 0.30527(6) 0.37895(4) 0.59512(4) 0.0337(3) Uani 1 1 d . . . . .
Mo2 Mo 0.16051(6) 0.29059(4) 0.63995(4) 0.0354(3) Uani 1 1 d . . . . .
Mo3 Mo 0.17815(6) 0.18478(4) 0.63793(4) 0.0354(3) Uani 1 1 d . . . . .
Mo4 Mo 0.34901(6) 0.12878(4) 0.58972(5) 0.0346(3) Uani 1 1 d . . . . .
Mo5 Mo 0.45668(6) 0.19403(4) 0.55679(5) 0.0419(3) Uani 1 1 d . . . . .
Mo6 Mo 0.43131(6) 0.33812(4) 0.55953(5) 0.0359(3) Uani 1 1 d . . . . .
Co1 Co 0.250000 0.250000 0.500000 0.0236(4) Uani 1 2 d S . P . .
P1 P 0.2292(3) 0.39956(14) 0.72215(16) 0.0547(10) Uani 1 1 d . . . . .
P2 P 0.2868(3) 0.08932(14) 0.71707(17) 0.0579(10) Uani 1 1 d . . . . .
P3 P 0.6037(3) 0.2798(2) 0.6057(4) 0.118(2) Uani 1 1 d D U . . .
P4 P 0.35753(19) 0.25404(12) 0.66262(14) 0.0381(7) Uani 1 1 d . . . . .
O1 O 0.1844(4) 0.3562(3) 0.5840(3) 0.0319(16) Uani 1 1 d . . . . .
O31 O 0.4036(7) 0.2548(4) 0.7268(4) 0.067(3) Uani 1 1 d . . . . .
H31 H 0.372211 0.250838 0.751191 0.101 Uiso 1 1 calc R U . . .
O2 O 0.2960(5) 0.3017(3) 0.6538(3) 0.0367(18) Uani 1 1 d . . . . .
O3 O 0.1826(6) 0.2368(3) 0.7036(4) 0.047(2) Uani 1 1 d . . . . .
O4 O 0.1852(4) 0.2413(3) 0.5755(3) 0.0262(15) Uani 1 1 d . . . . .
O5 O 0.2248(4) 0.1296(3) 0.5803(3) 0.0290(15) Uani 1 1 d . . . . .
O6 O 0.3146(5) 0.1982(3) 0.6517(3) 0.0377(18) Uani 1 1 d . . . . .
O7 O 0.4568(5) 0.1462(3) 0.6264(4) 0.053(2) Uani 1 1 d . . . . .
O8 O 0.3406(4) 0.1906(3) 0.5318(3) 0.0289(15) Uani 1 1 d . . . . .
O9 O 0.4537(4) 0.2688(3) 0.5084(4) 0.0391(18) Uani 1 1 d . . . . .
O10 O 0.4184(5) 0.2608(3) 0.6181(4) 0.0385(18) Uani 1 1 d . . . . .
O11 O 0.4154(5) 0.3773(3) 0.6311(4) 0.045(2) Uani 1 1 d . . . . .
O12 O 0.3174(4) 0.3221(3) 0.5346(3) 0.0272(15) Uani 1 1 d . . . . .
O13 O 0.2961(5) 0.4374(3) 0.5542(4) 0.047(2) Uani 1 1 d . . . . .
O14 O 0.0605(5) 0.2947(3) 0.6258(4) 0.047(2) Uani 1 1 d . . . . .
O15 O 0.0819(5) 0.1654(3) 0.6231(4) 0.052(2) Uani 1 1 d . . . . .
O16 O 0.3581(5) 0.0736(3) 0.5453(4) 0.045(2) Uani 1 1 d . . . . .
O17 O 0.4911(5) 0.1550(4) 0.5051(5) 0.060(3) Uani 1 1 d . . . . .
O18 O 0.4497(5) 0.3865(3) 0.5103(4) 0.047(2) Uani 1 1 d . . . . .
O19 O 0.2147(7) 0.1272(3) 0.7031(4) 0.057(3) Uani 1 1 d . . . . .
O20 O 0.2545(8) 0.0334(4) 0.7332(7) 0.100(5) Uani 1 1 d . . . . .
H20 H 0.291850 0.012506 0.744438 0.150 Uiso 1 1 calc R U . . .
O21 O 0.3378(6) 0.0845(3) 0.6667(4) 0.052(2) Uani 1 1 d . . . . .
O22 O 0.3429(11) 0.1123(7) 0.7722(6) 0.121(6) Uani 1 1 d . . . . .
O23 O 0.5657(5) 0.2227(4) 0.5981(6) 0.076(3) Uani 1 1 d . . . . .
O24 O 0.5467(5) 0.3273(4) 0.6004(5) 0.062(3) Uani 1 1 d . . . . .
O25 O 0.6575(11) 0.2834(8) 0.6681(11) 0.178(8) Uani 1 1 d . U . . .
O26 O 0.6575(12) 0.2878(8) 0.5588(12) 0.199(9) Uani 1 1 d . U . . .
H26 H 0.682820 0.316601 0.565522 0.299 Uiso 1 1 calc DR U . . .
O27 O 0.2812(6) 0.4134(3) 0.6745(4) 0.055(2) Uani 1 1 d . . . . .
O28 O 0.1743(6) 0.3499(3) 0.7067(4) 0.056(3) Uani 1 1 d . . . . .
O29 O 0.1778(8) 0.4486(4) 0.7347(6) 0.081(4) Uani 1 1 d . . . . .
O30 O 0.2838(8) 0.3877(5) 0.7824(5) 0.084(4) Uani 1 1 d . . . . .
C1 C 0.0051(8) 0.5084(4) 0.8524(6) 0.097(7) Uani 1 1 d G . . . .
H1 H 0.004826 0.546882 0.850286 0.117 Uiso 1 1 calc R U . . .
C2 C 0.0496(8) 0.4723(7) 0.8199(6) 0.111(8) Uani 1 1 d G . . . .
H2 H 0.083654 0.482836 0.792805 0.133 Uiso 1 1 calc R U . . .
N2 N 0.0330(8) 0.4171(5) 0.8361(6) 0.104(5) Uani 1 1 d G . . . .
C3 C -0.0218(8) 0.4192(4) 0.8785(6) 0.094(6) Uani 1 1 d G . . . .
H3 H -0.042722 0.388882 0.896592 0.112 Uiso 1 1 calc R U . . .
N1 N -0.0391(6) 0.4756(4) 0.8886(5) 0.074(4) Uani 1 1 d G . . . .
C4 C -0.0847(12) 0.4925(10) 0.9319(9) 0.099(7) Uani 1 1 d . . . . .
H4A H -0.112769 0.460879 0.945353 0.119 Uiso 1 1 calc R U . . .
H4B H -0.124184 0.519133 0.914425 0.119 Uiso 1 1 calc R U . . .
C5 C -0.0332(10) 0.5185(7) 0.9855(9) 0.083(5) Uani 1 1 d . . . . .
H5A H -0.010081 0.552416 0.972518 0.100 Uiso 1 1 calc R U . . .
H5B H -0.067038 0.528347 1.015441 0.100 Uiso 1 1 calc R U . . .
C6 C 0.7846(10) 0.3880(7) 0.5871(6) 0.130(9) Uani 1 1 d G . . . .
H6 H 0.786125 0.377448 0.627147 0.156 Uiso 1 1 calc R U . . .
N3 N 0.7504(9) 0.4374(6) 0.5607(7) 0.095(5) Uani 1 1 d G . . . .
C8 C 0.7608(11) 0.4375(7) 0.4990(6) 0.137(6) Uani 1 1 d G U . . .
H8 H 0.743893 0.464998 0.471141 0.164 Uiso 1 1 calc R U . . .
C7 C 0.8014(11) 0.3881(8) 0.4873(7) 0.137(6) Uani 1 1 d G U . . .
H7 H 0.815837 0.377588 0.450395 0.164 Uiso 1 1 calc R U . . .
N4 N 0.8162(9) 0.3575(6) 0.5418(9) 0.150(10) Uani 1 1 d G . . . .
C9 C 0.7062(15) 0.4803(9) 0.5893(11) 0.106(7) Uani 1 1 d . . . . .
H9A H 0.718665 0.477271 0.632741 0.128 Uiso 1 1 calc R U . . .
H9B H 0.722964 0.516597 0.577614 0.128 Uiso 1 1 calc R U . . .
C10 C 0.6223(15) 0.4747(11) 0.5723(11) 0.119(8) Uani 1 1 d . . . . .
H10A H 0.606683 0.436617 0.577823 0.143 Uiso 1 1 calc R U . . .
H10B H 0.608536 0.483931 0.530031 0.143 Uiso 1 1 calc R U . . .
C11 C 0.5804(16) 0.5104(12) 0.6078(15) 0.154(7) Uani 1 1 d D U . . .
H11A H 0.594681 0.501069 0.650012 0.185 Uiso 1 1 calc R U . . .
H11B H 0.596766 0.548360 0.602404 0.185 Uiso 1 1 calc R U . . .
C12 C 0.4967(16) 0.5065(12) 0.5924(15) 0.155(7) Uani 1 1 d D U . . .
H12A H 0.482060 0.467644 0.591009 0.186 Uiso 1 1 calc R U . . .
H12B H 0.482223 0.521450 0.552276 0.186 Uiso 1 1 calc R U . . .
C14 C 0.377(3) 0.549(3) 0.7086(17) 0.3621(7) Uani 1 1 d G . . . .
H14 H 0.353386 0.544340 0.743322 0.435 Uiso 1 1 calc R U . . .
C15 C 0.429(3) 0.5110(16) 0.685(3) 0.3621(7) Uani 1 1 d G U . . .
H15 H 0.445238 0.477026 0.702083 0.435 Uiso 1 1 calc R U . . .
N5 N 0.451(2) 0.534(3) 0.632(3) 0.3621(7) Uani 1 1 d G U . . .
C13 C 0.413(3) 0.586(2) 0.622(2) 0.3621(7) Uani 1 1 d G U . . .
H13 H 0.417266 0.610118 0.590191 0.435 Uiso 1 1 calc R U . . .
N6 N 0.367(3) 0.5955(19) 0.670(3) 0.3621(7) Uani 1 1 d G U . . .


_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 O13 1.680(8) . ?
Mo1 O11 1.924(8) . ?
Mo1 O12 1.963(6) . ?
Mo1 O27 2.058(8) . ?
Mo1 O1 2.098(7) . ?
Mo1 O2 2.302(7) . ?
Mo1 Mo6 2.5747(15) . ?
Mo2 O14 1.680(9) . ?
Mo2 O3 1.928(8) . ?
Mo2 O4 1.963(7) . ?
Mo2 O28 2.062(8) . ?
Mo2 O1 2.096(7) . ?
Mo2 O2 2.284(8) . ?
Mo2 Mo3 2.5752(13) . ?
Mo3 O15 1.682(9) . ?
Mo3 O3 1.931(8) . ?
Mo3 O4 1.973(7) . ?
Mo3 O19 2.050(8) . ?
Mo3 O5 2.088(7) . ?
Mo3 O6 2.307(8) . ?
Mo4 O16 1.686(8) . ?
Mo4 O7 1.938(8) . ?
Mo4 O8 1.972(7) . ?
Mo4 O21 2.062(8) . ?
Mo4 O5 2.080(7) . ?
Mo4 O6 2.305(8) . ?
Mo4 Mo5 2.5928(15) . ?
Mo5 O17 1.662(10) . ?
Mo5 O7 1.941(9) . ?
Mo5 O8 1.966(7) . ?
Mo5 O23 2.063(9) . ?
Mo5 O9 2.105(8) . ?
Mo5 O10 2.272(8) . ?
Mo6 O18 1.667(8) . ?
Mo6 O11 1.916(8) . ?
Mo6 O12 1.968(7) . ?
Mo6 O24 2.053(8) . ?
Mo6 O9 2.093(8) . ?
Mo6 O10 2.312(8) . ?
Co1 O8 2.147(6) . ?
Co1 O8 2.148(6) 7_556 ?
Co1 O4 2.152(7) 7_556 ?
Co1 O4 2.152(7) . ?
Co1 O12 2.165(6) 7_556 ?
Co1 O12 2.165(6) . ?
P1 O27 1.513(10) . ?
P1 O29 1.518(11) . ?
P1 O28 1.528(9) . ?
P1 O30 1.552(12) . ?
P2 O21 1.519(10) . ?
P2 O20 1.520(11) . ?
P2 O19 1.521(11) . ?
P2 O22 1.552(13) . ?
P3 O24 1.493(11) . ?
P3 O26 1.496(14) . ?
P3 O23 1.522(11) . ?
P3 O25 1.560(19) . ?
P4 O6 1.535(8) . ?
P4 O31 1.538(9) . ?
P4 O10 1.540(9) . ?
P4 O2 1.546(8) . ?
O31 H31 0.8200 . ?
O20 H20 0.8200 . ?
O26 H26 0.8200 . ?
C1 C2 1.4200 . ?
C1 N1 1.4200 . ?
C1 H1 0.9300 . ?
C2 N2 1.4200 . ?
C2 H2 0.9300 . ?
N2 C3 1.4200 . ?
C3 N1 1.4200 . ?
C3 H3 0.9300 . ?
N1 C4 1.38(2) . ?
C4 C5 1.52(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C5 1.51(4) 5_567 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.4200 . ?
C6 N3 1.4200 . ?
C6 H6 0.9300 . ?
N3 C8 1.4200 . ?
N3 C9 1.48(2) . ?
C8 C7 1.4200 . ?
C8 H8 0.9300 . ?
C7 N4 1.4200 . ?
C7 H7 0.9300 . ?
C9 C10 1.42(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.43(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.412(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N5 1.42(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C15 1.4200 . ?
C14 N6 1.4200 . ?
C14 H14 0.9300 . ?
C15 N5 1.4200 . ?
C15 H15 0.9300 . ?
N5 C13 1.4200 . ?
C13 N6 1.4200 . ?
C13 H13 0.9300 . ?

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
O13 Mo1 O11 104.9(4) . . ?
O13 Mo1 O12 102.8(4) . . ?
O11 Mo1 O12 95.0(3) . . ?
O13 Mo1 O27 96.8(4) . . ?
O11 Mo1 O27 86.7(4) . . ?
O12 Mo1 O27 159.2(3) . . ?
O13 Mo1 O1 98.1(4) . . ?
O11 Mo1 O1 156.1(3) . . ?
O12 Mo1 O1 85.9(3) . . ?
O27 Mo1 O1 84.3(3) . . ?
O13 Mo1 O2 170.3(4) . . ?
O11 Mo1 O2 83.3(3) . . ?
O12 Mo1 O2 81.4(3) . . ?
O27 Mo1 O2 78.2(3) . . ?
O1 Mo1 O2 73.3(3) . . ?
O13 Mo1 Mo6 99.8(3) . . ?
O11 Mo1 Mo6 47.8(2) . . ?
O12 Mo1 Mo6 49.2(2) . . ?
O27 Mo1 Mo6 134.1(3) . . ?
O1 Mo1 Mo6 134.24(19) . . ?
O2 Mo1 Mo6 89.5(2) . . ?
O14 Mo2 O3 105.4(4) . . ?
O14 Mo2 O4 102.1(4) . . ?
O3 Mo2 O4 95.7(3) . . ?
O14 Mo2 O28 96.0(4) . . ?
O3 Mo2 O28 86.5(4) . . ?
O4 Mo2 O28 160.5(3) . . ?
O14 Mo2 O1 96.6(4) . . ?
O3 Mo2 O1 156.9(4) . . ?
O4 Mo2 O1 86.5(3) . . ?
O28 Mo2 O1 84.2(3) . . ?
O14 Mo2 O2 169.4(3) . . ?
O3 Mo2 O2 83.8(3) . . ?
O4 Mo2 O2 81.9(3) . . ?
O28 Mo2 O2 79.1(3) . . ?
O1 Mo2 O2 73.7(3) . . ?
O14 Mo2 Mo3 99.9(3) . . ?
O3 Mo2 Mo3 48.2(2) . . ?
O4 Mo2 Mo3 49.30(19) . . ?
O28 Mo2 Mo3 134.5(3) . . ?
O1 Mo2 Mo3 135.0(2) . . ?
O2 Mo2 Mo3 90.15(18) . . ?
O15 Mo3 O3 105.4(4) . . ?
O15 Mo3 O4 101.8(4) . . ?
O3 Mo3 O4 95.2(3) . . ?
O15 Mo3 O19 98.0(4) . . ?
O3 Mo3 O19 85.6(4) . . ?
O4 Mo3 O19 159.2(4) . . ?
O15 Mo3 O5 98.0(4) . . ?
O3 Mo3 O5 155.6(4) . . ?
O4 Mo3 O5 86.4(3) . . ?
O19 Mo3 O5 84.6(3) . . ?
O15 Mo3 O6 171.0(3) . . ?
O3 Mo3 O6 82.8(3) . . ?
O4 Mo3 O6 80.7(3) . . ?
O19 Mo3 O6 78.7(3) . . ?
O5 Mo3 O6 73.4(3) . . ?
O15 Mo3 Mo2 99.7(3) . . ?
O3 Mo3 Mo2 48.1(2) . . ?
O4 Mo3 Mo2 48.97(19) . . ?
O19 Mo3 Mo2 133.3(3) . . ?
O5 Mo3 Mo2 134.43(19) . . ?
O6 Mo3 Mo2 88.51(18) . . ?
O16 Mo4 O7 105.3(4) . . ?
O16 Mo4 O8 102.3(4) . . ?
O7 Mo4 O8 95.2(3) . . ?
O16 Mo4 O21 96.4(4) . . ?
O7 Mo4 O21 87.1(4) . . ?
O8 Mo4 O21 159.7(3) . . ?
O16 Mo4 O5 97.0(3) . . ?
O7 Mo4 O5 156.5(4) . . ?
O8 Mo4 O5 87.0(3) . . ?
O21 Mo4 O5 83.1(3) . . ?
O16 Mo4 O6 170.0(4) . . ?
O7 Mo4 O6 83.6(3) . . ?
O8 Mo4 O6 81.1(3) . . ?
O21 Mo4 O6 79.2(3) . . ?
O5 Mo4 O6 73.6(3) . . ?
O16 Mo4 Mo5 100.7(3) . . ?
O7 Mo4 Mo5 48.1(3) . . ?
O8 Mo4 Mo5 48.7(2) . . ?
O21 Mo4 Mo5 134.8(3) . . ?
O5 Mo4 Mo5 134.77(19) . . ?
O6 Mo4 Mo5 88.6(2) . . ?
O17 Mo5 O7 105.2(4) . . ?
O17 Mo5 O8 102.1(4) . . ?
O7 Mo5 O8 95.3(3) . . ?
O17 Mo5 O23 97.2(5) . . ?
O7 Mo5 O23 86.5(4) . . ?
O8 Mo5 O23 159.4(4) . . ?
O17 Mo5 O9 96.5(4) . . ?
O7 Mo5 O9 157.3(4) . . ?
O8 Mo5 O9 86.5(3) . . ?
O23 Mo5 O9 84.2(4) . . ?
O17 Mo5 O10 169.3(4) . . ?
O7 Mo5 O10 84.5(3) . . ?
O8 Mo5 O10 81.1(3) . . ?
O23 Mo5 O10 78.6(4) . . ?
O9 Mo5 O10 73.4(3) . . ?
O17 Mo5 Mo4 100.5(3) . . ?
O7 Mo5 Mo4 48.0(2) . . ?
O8 Mo5 Mo4 48.92(19) . . ?
O23 Mo5 Mo4 134.0(3) . . ?
O9 Mo5 Mo4 134.6(2) . . ?
O10 Mo5 Mo4 89.3(2) . . ?
O18 Mo6 O11 105.6(4) . . ?
O18 Mo6 O12 102.5(4) . . ?
O11 Mo6 O12 95.1(3) . . ?
O18 Mo6 O24 97.6(4) . . ?
O11 Mo6 O24 85.7(4) . . ?
O12 Mo6 O24 158.9(3) . . ?
O18 Mo6 O9 97.7(4) . . ?
O11 Mo6 O9 155.8(3) . . ?
O12 Mo6 O9 86.1(3) . . ?
O24 Mo6 O9 84.8(4) . . ?
O18 Mo6 O10 169.9(4) . . ?
O11 Mo6 O10 83.5(3) . . ?
O12 Mo6 O10 80.6(3) . . ?
O24 Mo6 O10 78.6(3) . . ?
O9 Mo6 O10 72.7(3) . . ?
O18 Mo6 Mo1 100.1(3) . . ?
O11 Mo6 Mo1 48.0(3) . . ?
O12 Mo6 Mo1 49.00(19) . . ?
O24 Mo6 Mo1 133.3(3) . . ?
O9 Mo6 Mo1 134.2(2) . . ?
O10 Mo6 Mo1 89.2(2) . . ?
O8 Co1 O8 180.0(3) . 7_556 ?
O8 Co1 O4 84.7(3) . 7_556 ?
O8 Co1 O4 95.3(3) 7_556 7_556 ?
O8 Co1 O4 95.3(3) . . ?
O8 Co1 O4 84.7(3) 7_556 . ?
O4 Co1 O4 180.0(4) 7_556 . ?
O8 Co1 O12 84.0(3) . 7_556 ?
O8 Co1 O12 96.0(3) 7_556 7_556 ?
O4 Co1 O12 95.5(3) 7_556 7_556 ?
O4 Co1 O12 84.5(3) . 7_556 ?
O8 Co1 O12 96.0(3) . . ?
O8 Co1 O12 84.0(3) 7_556 . ?
O4 Co1 O12 84.5(3) 7_556 . ?
O4 Co1 O12 95.5(3) . . ?
O12 Co1 O12 180.0 7_556 . ?
O27 P1 O29 111.2(6) . . ?
O27 P1 O28 114.1(5) . . ?
O29 P1 O28 108.0(6) . . ?
O27 P1 O30 108.8(7) . . ?
O29 P1 O30 105.6(7) . . ?
O28 P1 O30 108.7(6) . . ?
O21 P2 O20 111.7(7) . . ?
O21 P2 O19 114.4(5) . . ?
O20 P2 O19 106.2(7) . . ?
O21 P2 O22 105.8(8) . . ?
O20 P2 O22 109.1(8) . . ?
O19 P2 O22 109.5(8) . . ?
O24 P3 O26 107.2(11) . . ?
O24 P3 O23 115.5(5) . . ?
O26 P3 O23 109.0(12) . . ?
O24 P3 O25 108.5(10) . . ?
O26 P3 O25 106.7(14) . . ?
O23 P3 O25 109.6(9) . . ?
O6 P4 O31 109.1(5) . . ?
O6 P4 O10 109.5(4) . . ?
O31 P4 O10 108.0(6) . . ?
O6 P4 O2 109.8(4) . . ?
O31 P4 O2 110.8(5) . . ?
O10 P4 O2 109.7(4) . . ?
Mo2 O1 Mo1 113.2(3) . . ?
P4 O31 H31 109.5 . . ?
P4 O2 Mo2 125.0(4) . . ?
P4 O2 Mo1 125.4(5) . . ?
Mo2 O2 Mo1 99.5(3) . . ?
Mo2 O3 Mo3 83.7(3) . . ?
Mo2 O4 Mo3 81.7(3) . . ?
Mo2 O4 Co1 134.9(3) . . ?
Mo3 O4 Co1 135.6(3) . . ?
Mo4 O5 Mo3 114.0(3) . . ?
P4 O6 Mo4 125.6(5) . . ?
P4 O6 Mo3 125.9(4) . . ?
Mo4 O6 Mo3 98.6(3) . . ?
Mo4 O7 Mo5 83.9(3) . . ?
Mo5 O8 Mo4 82.4(2) . . ?
Mo5 O8 Co1 134.7(3) . . ?
Mo4 O8 Co1 135.0(4) . . ?
Mo6 O9 Mo5 113.5(4) . . ?
P4 O10 Mo5 126.2(4) . . ?
P4 O10 Mo6 125.4(4) . . ?
Mo5 O10 Mo6 99.9(3) . . ?
Mo6 O11 Mo1 84.2(3) . . ?
Mo1 O12 Mo6 81.8(2) . . ?
Mo1 O12 Co1 135.3(4) . . ?
Mo6 O12 Co1 134.9(3) . . ?
P2 O19 Mo3 135.1(6) . . ?
P2 O20 H20 109.5 . . ?
P2 O21 Mo4 135.4(5) . . ?
P3 O23 Mo5 133.7(6) . . ?
P3 O24 Mo6 134.2(6) . . ?
P3 O26 H26 109.5 . . ?
P1 O27 Mo1 136.6(5) . . ?
P1 O28 Mo2 135.5(5) . . ?
C2 C1 N1 108.0 . . ?
C2 C1 H1 126.0 . . ?
N1 C1 H1 126.0 . . ?
N2 C2 C1 108.0 . . ?
N2 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
C2 N2 C3 108.0 . . ?
N2 C3 N1 108.0 . . ?
N2 C3 H3 126.0 . . ?
N1 C3 H3 126.0 . . ?
C4 N1 C3 122.8(13) . . ?
C4 N1 C1 128.8(13) . . ?
C3 N1 C1 108.0 . . ?
N1 C4 C5 111.4(17) . . ?
N1 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C5 C4 114(2) 5_567 . ?
C5 C5 H5A 108.8 5_567 . ?
C4 C5 H5A 108.8 . . ?
C5 C5 H5B 108.8 5_567 . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 N3 108.0 . . ?
N4 C6 H6 126.0 . . ?
N3 C6 H6 126.0 . . ?
C8 N3 C6 108.0 . . ?
C8 N3 C9 124.3(15) . . ?
C6 N3 C9 127.6(15) . . ?
C7 C8 N3 108.0 . . ?
C7 C8 H8 126.0 . . ?
N3 C8 H8 126.0 . . ?
C8 C7 N4 108.0 . . ?
C8 C7 H7 126.0 . . ?
N4 C7 H7 126.0 . . ?
C6 N4 C7 108.0 . . ?
C10 C9 N3 111.3(18) . . ?
C10 C9 H9A 109.4 . . ?
N3 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N3 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 110(2) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 112(3) . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 N5 115(3) . . ?
C11 C12 H12A 108.4 . . ?
N5 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
N5 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C15 C14 N6 108.0 . . ?
C15 C14 H14 126.0 . . ?
N6 C14 H14 126.0 . . ?
C14 C15 N5 108.0 . . ?
C14 C15 H15 126.0 . . ?
N5 C15 H15 126.0 . . ?
C12 N5 C15 125(7) . . ?
C12 N5 C13 127(7) . . ?
C15 N5 C13 108.0 . . ?
N6 C13 N5 108.0 . . ?
N6 C13 H13 126.0 . . ?
N5 C13 H13 126.0 . . ?
C13 N6 C14 108.0 . . ?

_refine_diff_density_max         2.787
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.317



# start Validation Reply Form
_vrf_PLAT220_llxy-110_a_sq       
;
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        7.6 Ratio 
RESPONSE: The molecules in the crystal are not packed very tightly, 
owing to the presence of a lot of disordered solvent molecules. 
Consequently, high thermal motion of some atoms in the molecules is expected.
;
_vrf_PLAT230_llxy-110_a_sq       
;
PROBLEM: Hirshfeld Test Diff for    N5       --C12      .       14.7 s.u.  
RESPONSE: Relevant atom sites were checked, and they were found 
to be in accordance with the performed chemistry.
;
_vrf_PLAT234_llxy-110_a_sq       
;
PROBLEM: Large Hirshfeld Difference C1       --C2       .       0.26 Ang.  
RESPONSE: Relevant atom sites were checked, and they were found 
to be in accordance with the performed chemistry.
;
_vrf_PLAT241_llxy-110_a_sq       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         N5 Check 
RESPONSE: This may be due to disorder of solvent molecules.
;
_vrf_PLAT242_llxy-110_a_sq       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C12 Check 
RESPONSE: This may be due to disorder of solvent molecules.
;
_vrf_PLAT342_llxy-110_a_sq       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03737 Ang.  
RESPONSE: This may be due to disorder of solvent molecules.
;
# end Validation Reply Form
