# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_20150908_Koba_b
_database_code_depnum_ccdc_archive 'CCDC 1870335'
_audit_update_record             
;
2018-09-28 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H56 Ag2 Mo8 N6 O32'
_chemical_formula_moiety         'C32 H56 Ag2 Mo8 N6 O32'
_chemical_formula_weight         2020.07
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.5969(7)
_cell_length_b                   10.9992(12)
_cell_length_c                   14.5293(12)
_cell_angle_alpha                87.894(12)
_cell_angle_beta                 72.005(9)
_cell_angle_gamma                75.7836(10)
_cell_volume                     1412.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3732
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       fiber
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976.00
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.928

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            25493
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         3.096
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6479
_reflns_number_gt                5141
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0546
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6479
_refine_ls_number_parameters     365
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0316P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ag Ag -0.8971 1.1015
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ag1 Ag 1.00196(3) 0.03786(2) -0.10354(2) 0.01601(6) Uani 1 1 d . . . . .
Mo1 Mo 0.62787(3) 0.23269(2) -0.13368(2) 0.00886(6) Uani 1 1 d . . . . .
Mo2 Mo 0.66066(3) -0.11064(2) -0.00721(2) 0.00717(6) Uani 1 1 d . . . . .
Mo3 Mo 0.62821(3) -0.14006(2) 0.22434(2) 0.00882(6) Uani 1 1 d . . . . .
Mo4 Mo 0.61854(3) 0.16471(2) 0.08852(2) 0.00803(6) Uani 1 1 d . . . . .
O1 O 0.5589(3) 0.2476(2) 0.19638(17) 0.0123(4) Uani 1 1 d . . . . .
O2 O 0.5846(3) 0.2925(2) -0.00215(17) 0.0112(4) Uani 1 1 d . . . . .
O3 O 0.5698(3) -0.0424(2) 0.32416(18) 0.0155(5) Uani 1 1 d . . . . .
O4 O 0.8214(3) -0.1633(2) 0.18165(18) 0.0136(5) Uani 1 1 d . . . . .
O5 O 0.8208(3) 0.1778(2) -0.16673(18) 0.0143(5) Uani 1 1 d . . . . .
O6 O 0.6057(2) 0.0628(2) -0.03924(16) 0.0088(4) Uani 1 1 d . . . . .
O7 O 0.6021(2) -0.0027(2) 0.12719(16) 0.0097(4) Uani 1 1 d . . . . .
O8 O 0.6201(3) -0.2979(2) 0.27871(17) 0.0133(5) Uani 1 1 d . . . . .
O9 O 0.8146(3) 0.1326(2) 0.05147(18) 0.0130(5) Uani 1 1 d . . . . .
O10 O 0.6129(3) 0.1213(2) -0.23585(17) 0.0115(4) Uani 1 1 d . . . . .
O11 O 0.8522(3) -0.1378(2) -0.03437(17) 0.0127(4) Uani 1 1 d . . . . .
O12 O 0.6325(2) -0.1840(2) -0.10345(17) 0.0104(4) Uani 1 1 d . . . . .
O13 O 0.6002(3) 0.3741(2) -0.18569(18) 0.0154(5) Uani 1 1 d . . . . .
O14 O 0.6100(2) -0.2259(2) 0.09165(16) 0.0097(4) Uani 1 1 d . . . . .
O15 O -0.1223(4) 0.3695(4) 0.4640(3) 0.0464(9) Uani 1 1 d . . . . .
O16 O 0.1202(3) 0.3272(3) 0.3702(2) 0.0296(7) Uani 1 1 d . . . . .
N1 N 0.1614(3) 0.4959(3) 0.1458(2) 0.0132(5) Uani 1 1 d . . . . .
N2 N 0.1881(3) 0.5440(3) -0.0025(2) 0.0138(6) Uani 1 1 d . . . . .
N3 N 1.0973(4) -0.0913(4) -0.2468(3) 0.0307(8) Uani 1 1 d . . . . .
C1 C 0.2532(4) 0.4726(3) 0.0562(3) 0.0135(6) Uani 1 1 d . . . . .
H1 H 0.3495 0.4147 0.0368 0.016 Uiso 1 1 calc R U . . .
C2 C 0.0515(4) 0.6182(3) 0.0524(3) 0.0157(7) Uani 1 1 d . . . . .
H2 H -0.0171 0.6793 0.0291 0.019 Uiso 1 1 calc R U . . .
C3 C 0.0335(4) 0.5879(3) 0.1456(3) 0.0170(7) Uani 1 1 d . . . . .
H3 H -0.0504 0.6227 0.2003 0.020 Uiso 1 1 calc R U . . .
C4 C 0.2537(4) 0.5442(3) -0.1081(3) 0.0173(7) Uani 1 1 d . . . . .
H4A H 0.1841 0.6047 -0.1347 0.021 Uiso 1 1 calc R U . . .
H4B H 0.3502 0.5678 -0.1240 0.021 Uiso 1 1 calc R U . . .
H4C H 0.2707 0.4601 -0.1362 0.021 Uiso 1 1 calc R U . . .
C5 C 0.1935(4) 0.4400(3) 0.2328(3) 0.0150(6) Uani 1 1 d . . . . .
H5A H 0.1944 0.5069 0.2762 0.018 Uiso 1 1 calc R U . . .
H5B H 0.2947 0.3809 0.2139 0.018 Uiso 1 1 calc R U . . .
C6 C 0.0766(5) 0.3713(4) 0.2861(3) 0.0284(9) Uani 1 1 d . . . . .
H6A H -0.0260 0.4283 0.3051 0.034 Uiso 1 1 calc R U . . .
H6B H 0.0782 0.3002 0.2456 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0110(5) 0.3332(4) 0.4549(3) 0.0243(8) Uani 1 1 d . . . . .
C8 C 0.0774(5) 0.2857(4) 0.5344(3) 0.0271(8) Uani 1 1 d . . . . .
C9 C -0.0171(7) 0.2724(5) 0.6205(3) 0.0379(11) Uani 1 1 d . . . . .
H9A H -0.1228 0.2927 0.6302 0.045 Uiso 1 1 calc R U . . .
H9B H 0.0210 0.2426 0.6724 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2469(6) 0.2560(6) 0.5109(4) 0.0416(12) Uani 1 1 d . . . . .
H10A H 0.2939 0.1938 0.4567 0.050 Uiso 1 1 calc R U . . .
H10B H 0.2753 0.2221 0.5677 0.050 Uiso 1 1 calc R U . . .
H10C H 0.2816 0.3328 0.4930 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5075(4) -0.3319(3) 0.3592(2) 0.0164(7) Uani 1 1 d . . . . .
H11A H 0.4065 -0.3001 0.3508 0.020 Uiso 1 1 calc R U . . .
H11B H 0.5064 -0.2930 0.4199 0.020 Uiso 1 1 calc R U . . .
C12 C 0.5402(5) -0.4720(3) 0.3664(3) 0.0235(8) Uani 1 1 d . . . . .
H12A H 0.6409 -0.5035 0.3736 0.028 Uiso 1 1 calc R U . . .
H12B H 0.5368 -0.5101 0.3075 0.028 Uiso 1 1 calc R U . . .
H12C H 0.4644 -0.4937 0.4227 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7260(4) 0.0063(3) -0.2789(3) 0.0165(7) Uani 1 1 d . . . . .
H13A H 0.6774 -0.0647 -0.2708 0.020 Uiso 1 1 calc R U . . .
H13B H 0.8040 -0.0128 -0.2454 0.020 Uiso 1 1 calc R U . . .
C14 C 0.7996(5) 0.0216(4) -0.3855(3) 0.0311(10) Uani 1 1 d . . . . .
H14A H 0.8820 -0.0527 -0.4122 0.037 Uiso 1 1 calc R U . . .
H14B H 0.8402 0.0962 -0.3936 0.037 Uiso 1 1 calc R U . . .
H14C H 0.7243 0.0312 -0.4197 0.037 Uiso 1 1 calc R U . . .
C15 C 1.1994(4) -0.1340(4) -0.3111(3) 0.0217(8) Uani 1 1 d . . . . .
C16 C 1.3305(5) -0.1899(4) -0.3923(3) 0.0246(8) Uani 1 1 d . . . . .
H16A H 1.4121 -0.2365 -0.3681 0.030 Uiso 1 1 calc R U . . .
H16B H 1.3643 -0.1236 -0.4336 0.030 Uiso 1 1 calc R U . . .
H16C H 1.3035 -0.2473 -0.4301 0.030 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Ag1 N3 2.365(4) . ?
Ag1 O5 2.409(2) . ?
Ag1 O4 2.431(3) 2_755 ?
Ag1 O9 2.478(2) . ?
Ag1 O9 2.507(2) 2_755 ?
Ag1 Ag1 3.0836(6) 2_755 ?
Mo1 O13 1.702(2) . ?
Mo1 O5 1.716(2) . ?
Mo1 O2 1.930(2) . ?
Mo1 O10 2.019(2) . ?
Mo1 O14 2.192(2) 2_655 ?
Mo1 O6 2.291(2) . ?
Mo2 O11 1.707(2) . ?
Mo2 O12 1.762(2) . ?
Mo2 O14 1.909(2) . ?
Mo2 O6 1.930(2) . ?
Mo2 O7 2.169(2) . ?
Mo2 O6 2.359(2) 2_655 ?
Mo3 O3 1.699(2) . ?
Mo3 O4 1.719(2) . ?
Mo3 O8 1.890(2) . ?
Mo3 O7 2.053(2) . ?
Mo3 O10 2.226(2) 2_655 ?
Mo3 O14 2.250(2) . ?
Mo4 O1 1.706(2) . ?
Mo4 O9 1.737(2) . ?
Mo4 O2 1.929(2) . ?
Mo4 O7 1.934(2) . ?
Mo4 O6 2.254(2) . ?
Mo4 O12 2.308(2) 2_655 ?
O4 Ag1 2.431(3) 2_755 ?
O6 Mo2 2.359(2) 2_655 ?
O8 C11 1.436(4) . ?
O9 Ag1 2.507(2) 2_755 ?
O10 C13 1.460(4) . ?
O10 Mo3 2.226(2) 2_655 ?
O12 Mo4 2.308(2) 2_655 ?
O14 Mo1 2.192(2) 2_655 ?
O15 C7 1.209(5) . ?
O16 C7 1.339(5) . ?
O16 C6 1.441(5) . ?
N1 C1 1.321(5) . ?
N1 C3 1.386(4) . ?
N1 C5 1.470(4) . ?
N2 C1 1.332(4) . ?
N2 C2 1.377(4) . ?
N2 C4 1.467(5) . ?
N3 C15 1.137(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.352(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.505(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.504(6) . ?
C8 C9 1.326(6) . ?
C8 C10 1.507(7) . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.501(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.513(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.453(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
N3 Ag1 O5 91.25(10) . . ?
N3 Ag1 O4 87.87(12) . 2_755 ?
O5 Ag1 O4 87.19(8) . 2_755 ?
N3 Ag1 O9 156.08(11) . . ?
O5 Ag1 O9 81.03(8) . . ?
O4 Ag1 O9 114.10(8) 2_755 . ?
N3 Ag1 O9 81.76(10) . 2_755 ?
O5 Ag1 O9 171.64(8) . 2_755 ?
O4 Ag1 O9 97.07(8) 2_755 2_755 ?
O9 Ag1 O9 103.58(6) . 2_755 ?
N3 Ag1 Ag1 128.18(10) . 2_755 ?
O5 Ag1 Ag1 132.77(6) . 2_755 ?
O4 Ag1 Ag1 115.36(6) 2_755 2_755 ?
O9 Ag1 Ag1 52.21(5) . 2_755 ?
O9 Ag1 Ag1 51.37(6) 2_755 2_755 ?
O13 Mo1 O5 104.36(12) . . ?
O13 Mo1 O2 98.42(11) . . ?
O5 Mo1 O2 100.84(10) . . ?
O13 Mo1 O10 100.35(11) . . ?
O5 Mo1 O10 92.01(10) . . ?
O2 Mo1 O10 153.83(10) . . ?
O13 Mo1 O14 94.91(10) . 2_655 ?
O5 Mo1 O14 158.20(10) . 2_655 ?
O2 Mo1 O14 86.08(9) . 2_655 ?
O10 Mo1 O14 74.31(9) . 2_655 ?
O13 Mo1 O6 165.84(10) . . ?
O5 Mo1 O6 88.88(10) . . ?
O2 Mo1 O6 73.74(9) . . ?
O10 Mo1 O6 83.92(9) . . ?
O14 Mo1 O6 73.10(8) 2_655 . ?
O11 Mo2 O12 105.06(11) . . ?
O11 Mo2 O14 103.14(10) . . ?
O12 Mo2 O14 99.59(10) . . ?
O11 Mo2 O6 101.89(10) . . ?
O12 Mo2 O6 99.92(10) . . ?
O14 Mo2 O6 142.82(9) . . ?
O11 Mo2 O7 96.86(10) . . ?
O12 Mo2 O7 158.07(9) . . ?
O14 Mo2 O7 75.55(9) . . ?
O6 Mo2 O7 74.55(9) . . ?
O11 Mo2 O6 175.89(10) . 2_655 ?
O12 Mo2 O6 78.98(9) . 2_655 ?
O14 Mo2 O6 76.67(8) . 2_655 ?
O6 Mo2 O6 76.43(10) . 2_655 ?
O7 Mo2 O6 79.09(8) . 2_655 ?
O3 Mo3 O4 105.67(12) . . ?
O3 Mo3 O8 102.40(11) . . ?
O4 Mo3 O8 98.42(10) . . ?
O3 Mo3 O7 96.60(10) . . ?
O4 Mo3 O7 90.86(10) . . ?
O8 Mo3 O7 155.66(10) . . ?
O3 Mo3 O10 88.88(10) . 2_655 ?
O4 Mo3 O10 163.79(10) . 2_655 ?
O8 Mo3 O10 85.06(9) . 2_655 ?
O7 Mo3 O10 80.20(9) . 2_655 ?
O3 Mo3 O14 156.25(9) . . ?
O4 Mo3 O14 95.00(10) . . ?
O8 Mo3 O14 85.66(9) . . ?
O7 Mo3 O14 71.08(8) . . ?
O10 Mo3 O14 69.37(8) 2_655 . ?
O1 Mo4 O9 105.75(11) . . ?
O1 Mo4 O2 103.27(10) . . ?
O9 Mo4 O2 97.63(11) . . ?
O1 Mo4 O7 103.08(11) . . ?
O9 Mo4 O7 96.91(10) . . ?
O2 Mo4 O7 145.02(10) . . ?
O1 Mo4 O6 158.98(10) . . ?
O9 Mo4 O6 95.22(10) . . ?
O2 Mo4 O6 74.63(9) . . ?
O7 Mo4 O6 72.50(9) . . ?
O1 Mo4 O12 87.69(10) . 2_655 ?
O9 Mo4 O12 166.55(10) . 2_655 ?
O2 Mo4 O12 78.21(9) . 2_655 ?
O7 Mo4 O12 80.30(9) . 2_655 ?
O6 Mo4 O12 71.36(8) . 2_655 ?
Mo4 O2 Mo1 115.63(11) . . ?
Mo3 O4 Ag1 136.27(12) . 2_755 ?
Mo1 O5 Ag1 137.01(13) . . ?
Mo2 O6 Mo4 102.12(9) . . ?
Mo2 O6 Mo1 155.21(12) . . ?
Mo4 O6 Mo1 91.88(8) . . ?
Mo2 O6 Mo2 103.57(10) . 2_655 ?
Mo4 O6 Mo2 95.78(8) . 2_655 ?
Mo1 O6 Mo2 95.13(7) . 2_655 ?
Mo4 O7 Mo3 146.97(12) . . ?
Mo4 O7 Mo2 105.11(10) . . ?
Mo3 O7 Mo2 102.47(9) . . ?
C11 O8 Mo3 130.1(2) . . ?
Mo4 O9 Ag1 130.01(12) . . ?
Mo4 O9 Ag1 128.69(12) . 2_755 ?
Ag1 O9 Ag1 76.42(6) . 2_755 ?
C13 O10 Mo1 124.43(19) . . ?
C13 O10 Mo3 119.7(2) . 2_655 ?
Mo1 O10 Mo3 110.24(10) . 2_655 ?
Mo2 O12 Mo4 113.86(11) . 2_655 ?
Mo2 O14 Mo1 113.43(10) . 2_655 ?
Mo2 O14 Mo3 104.38(10) . . ?
Mo1 O14 Mo3 103.31(9) 2_655 . ?
C7 O16 C6 118.1(3) . . ?
C1 N1 C3 109.0(3) . . ?
C1 N1 C5 125.7(3) . . ?
C3 N1 C5 125.2(3) . . ?
C1 N2 C2 108.8(3) . . ?
C1 N2 C4 125.1(3) . . ?
C2 N2 C4 126.1(3) . . ?
C15 N3 Ag1 146.8(3) . . ?
N1 C1 N2 108.5(3) . . ?
N1 C1 H1 125.7 . . ?
N2 C1 H1 125.7 . . ?
C3 C2 N2 107.1(3) . . ?
C3 C2 H2 126.5 . . ?
N2 C2 H2 126.5 . . ?
C2 C3 N1 106.6(3) . . ?
C2 C3 H3 126.7 . . ?
N1 C3 H3 126.7 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 111.0(3) . . ?
N1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
O16 C6 C5 104.1(3) . . ?
O16 C6 H6A 110.9 . . ?
C5 C6 H6A 110.9 . . ?
O16 C6 H6B 110.9 . . ?
C5 C6 H6B 110.9 . . ?
H6A C6 H6B 109.0 . . ?
O15 C7 O16 123.6(4) . . ?
O15 C7 C8 125.7(4) . . ?
O16 C7 C8 110.7(3) . . ?
C9 C8 C7 117.8(4) . . ?
C9 C8 C10 124.4(4) . . ?
C7 C8 C10 117.8(4) . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O8 C11 C12 110.4(3) . . ?
O8 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
O8 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O10 C13 C14 110.1(3) . . ?
O10 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
O10 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 179.2(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mo3 O4 Ag1 -70.1(2) . . . 2_755 ?
O8 Mo3 O4 Ag1 -175.62(17) . . . 2_755 ?
O7 Mo3 O4 Ag1 26.96(18) . . . 2_755 ?
O10 Mo3 O4 Ag1 83.0(4) 2_655 . . 2_755 ?
O14 Mo3 O4 Ag1 98.04(17) . . . 2_755 ?
O13 Mo1 O5 Ag1 153.63(17) . . . . ?
O2 Mo1 O5 Ag1 51.93(19) . . . . ?
O10 Mo1 O5 Ag1 -105.15(18) . . . . ?
O14 Mo1 O5 Ag1 -55.0(4) 2_655 . . . ?
O6 Mo1 O5 Ag1 -21.28(18) . . . . ?
O3 Mo3 O8 C11 42.5(3) . . . . ?
O4 Mo3 O8 C11 150.7(3) . . . . ?
O7 Mo3 O8 C11 -97.9(3) . . . . ?
O10 Mo3 O8 C11 -45.2(3) 2_655 . . . ?
O14 Mo3 O8 C11 -114.9(3) . . . . ?
O1 Mo4 O9 Ag1 -172.49(14) . . . . ?
O2 Mo4 O9 Ag1 -66.33(15) . . . . ?
O7 Mo4 O9 Ag1 81.78(15) . . . . ?
O6 Mo4 O9 Ag1 8.82(15) . . . . ?
O12 Mo4 O9 Ag1 4.7(5) 2_655 . . . ?
O1 Mo4 O9 Ag1 81.28(16) . . . 2_755 ?
O2 Mo4 O9 Ag1 -172.55(14) . . . 2_755 ?
O7 Mo4 O9 Ag1 -24.45(16) . . . 2_755 ?
O6 Mo4 O9 Ag1 -97.41(14) . . . 2_755 ?
O12 Mo4 O9 Ag1 -101.6(4) 2_655 . . 2_755 ?
O11 Mo2 O12 Mo4 179.90(11) . . . 2_655 ?
O14 Mo2 O12 Mo4 73.39(12) . . . 2_655 ?
O6 Mo2 O12 Mo4 -74.81(12) . . . 2_655 ?
O7 Mo2 O12 Mo4 -1.7(3) . . . 2_655 ?
O6 Mo2 O12 Mo4 -0.88(10) 2_655 . . 2_655 ?
C3 N1 C1 N2 -1.4(4) . . . . ?
C5 N1 C1 N2 -177.6(3) . . . . ?
C2 N2 C1 N1 1.8(4) . . . . ?
C4 N2 C1 N1 -179.2(3) . . . . ?
C1 N2 C2 C3 -1.5(4) . . . . ?
C4 N2 C2 C3 179.5(3) . . . . ?
N2 C2 C3 N1 0.6(4) . . . . ?
C1 N1 C3 C2 0.5(4) . . . . ?
C5 N1 C3 C2 176.6(3) . . . . ?
C1 N1 C5 C6 -121.6(4) . . . . ?
C3 N1 C5 C6 62.8(5) . . . . ?
C7 O16 C6 C5 139.7(4) . . . . ?
N1 C5 C6 O16 -177.7(3) . . . . ?
C6 O16 C7 O15 2.6(7) . . . . ?
C6 O16 C7 C8 -178.9(4) . . . . ?
O15 C7 C8 C9 5.9(7) . . . . ?
O16 C7 C8 C9 -172.5(4) . . . . ?
O15 C7 C8 C10 -174.3(5) . . . . ?
O16 C7 C8 C10 7.2(6) . . . . ?
Mo3 O8 C11 C12 172.0(2) . . . . ?
Mo1 O10 C13 C14 -114.6(3) . . . . ?
Mo3 O10 C13 C14 94.4(3) 2_655 . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_20150904_Koba_a
_database_code_depnum_ccdc_archive 'CCDC 1870336'
_audit_update_record             
;
2018-09-28 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H36 K2 Mo8 N6 O30'
_chemical_formula_moiety         'C24 H36 K2 Mo8 N6 O30'
_chemical_formula_weight         1734.29
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.822(3)
_cell_length_b                   10.107(4)
_cell_length_c                   12.444(4)
_cell_angle_alpha                85.67(3)
_cell_angle_beta                 86.14(3)
_cell_angle_gamma                78.71(3)
_cell_volume                     1206.2(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    936
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836.00
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.934

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            15617
_diffrn_reflns_av_unetI/netI     0.2175
_diffrn_reflns_av_R_equivalents  0.2095
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         3.225
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5482
_reflns_number_gt                2386
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1852
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1874
_refine_ls_wR_factor_gt          0.1257
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5482
_refine_ls_number_parameters     295
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0628P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.66
_refine_diff_density_min         -1.66
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
K K 0.2009 0.2494
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.16263(13) 0.89649(14) 0.68421(11) 0.0093(3) Uani 1 1 d . . . . .
Mo2 Mo 0.07312(13) 1.14725(14) 0.50736(11) 0.0095(3) Uani 1 1 d . . . . .
Mo3 Mo 0.27286(13) 0.70355(14) 0.48563(11) 0.0110(3) Uani 1 1 d . . . . .
Mo4 Mo 0.17954(13) 0.95468(14) 0.31116(11) 0.0099(3) Uani 1 1 d . . . . .
K1 K 0.5000 1.0000 0.5000 0.0151(9) Uani 1 2 d S . P . .
K2 K 0.0000 1.0000 0.0000 0.0191(10) Uani 1 2 d S . P . .
O1 O 0.2284(10) 0.7636(11) 0.3376(8) 0.012(2) Uani 1 1 d . . . . .
O2 O 0.2131(10) 0.7210(12) 0.6360(9) 0.015(2) Uani 1 1 d . . . . .
O3 O 0.0467(11) 1.0828(11) 0.6586(8) 0.010(2) Uiso 1 1 d . . . . .
O4 O 0.1365(10) 0.9301(10) 0.4970(8) 0.009(2) Uiso 1 1 d . . . . .
O5 O 0.3372(11) 1.0026(12) 0.3206(9) 0.016(2) Uani 1 1 d . . . . .
O6 O 0.4297(11) 0.7548(12) 0.4880(9) 0.015(2) Uani 1 1 d . . . . .
O7 O 0.3226(12) 0.9447(14) 0.6749(10) 0.019(3) Uani 1 1 d . . . . .
O8 O 0.2348(12) 1.1847(12) 0.5086(10) 0.016(2) Uiso 1 1 d . . . . .
O9 O 0.0580(10) 1.1294(11) 0.3519(9) 0.011(2) Uani 1 1 d . . . . .
O10 O -0.0387(11) 1.3054(12) 0.5147(9) 0.015(2) Uani 1 1 d . . . . .
O11 O 0.1523(11) 0.9681(12) 0.1764(9) 0.016(2) Uani 1 1 d . . . . .
O12 O 0.3132(12) 0.5325(12) 0.4826(9) 0.016(2) Uani 1 1 d . . . . .
O13 O 0.1281(11) 0.8653(13) 0.8188(9) 0.018(3) Uani 1 1 d . . . . .
O14 O 0.4797(11) 0.6540(13) 0.8542(9) 0.020(2) Uani 1 1 d . . . . .
O15 O 0.3255(13) 0.5214(14) 0.8881(11) 0.029(3) Uani 1 1 d . . . . .
N1 N 0.7534(13) 0.6512(13) 0.7319(12) 0.018(3) Uani 1 1 d . . . . .
N2 N 0.9647(14) 0.5568(15) 0.7417(12) 0.023(3) Uani 1 1 d . . . . .
N3 N 0.2005(17) 1.1582(18) -0.0849(14) 0.031(4) Uani 1 1 d . . . . .
C1 C 0.8554(17) 0.5675(17) 0.6873(16) 0.021(4) Uani 1 1 d . . . . .
H1 H 0.8502 0.5215 0.6243 0.025 Uiso 1 1 calc R U . . .
C2 C 0.7964(18) 0.6966(17) 0.8232(14) 0.020(3) Uani 1 1 d . . . . .
H2 H 0.7435 0.7605 0.8694 0.024 Uiso 1 1 calc R U . . .
C3 C 0.935(2) 0.629(2) 0.8340(14) 0.034(5) Uani 1 1 d . . . . .
H3 H 0.9941 0.6313 0.8909 0.041 Uiso 1 1 calc R U . . .
C4 C 1.100(2) 0.459(2) 0.7225(17) 0.031(4) Uiso 1 1 d . . . . .
H4A H 1.1661 0.4715 0.7746 0.037 Uiso 1 1 calc R U . . .
H4B H 1.0834 0.3665 0.7312 0.037 Uiso 1 1 calc R U . . .
H4C H 1.1378 0.4768 0.6491 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6113(16) 0.6882(16) 0.6903(13) 0.015(3) Uiso 1 1 d . . . . .
H5A H 0.6162 0.6744 0.6121 0.019 Uiso 1 1 calc R U . . .
H5B H 0.5734 0.7850 0.7003 0.019 Uiso 1 1 calc R U . . .
C6 C 0.5153(15) 0.6018(16) 0.7499(12) 0.016(3) Uani 1 1 d . . . . .
H6A H 0.4305 0.6072 0.7098 0.019 Uiso 1 1 calc R U . . .
H6B H 0.5633 0.5061 0.7573 0.019 Uiso 1 1 calc R U . . .
C7 C 0.3742(17) 0.6114(15) 0.9116(14) 0.019(3) Uani 1 1 d . . . . .
C8 C 0.3381(16) 0.6899(16) 1.0135(12) 0.017(3) Uani 1 1 d . . . . .
C9 C 0.237(2) 0.654(2) 1.0807(15) 0.030(4) Uani 1 1 d . . . . .
H9A H 0.2039 0.7047 1.1414 0.037 Uiso 1 1 calc R U . . .
H9B H 0.1996 0.5773 1.0676 0.037 Uiso 1 1 calc R U . . .
C10 C 0.407(2) 0.807(2) 1.0238(16) 0.034(5) Uani 1 1 d . . . . .
H10A H 0.4766 0.8105 0.9642 0.041 Uiso 1 1 calc R U . . .
H10B H 0.3369 0.8905 1.0213 0.041 Uiso 1 1 calc R U . . .
H10C H 0.4518 0.7958 1.0926 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2810(19) 1.1817(18) -0.1545(15) 0.025(4) Uani 1 1 d . . . . .
C12 C 0.3747(17) 1.2173(19) -0.2395(14) 0.025(4) Uani 1 1 d . . . . .
H12A H 0.4467 1.1380 -0.2548 0.030 Uiso 1 1 calc R U . . .
H12B H 0.4183 1.2897 -0.2177 0.030 Uiso 1 1 calc R U . . .
H12C H 0.3234 1.2485 -0.3045 0.030 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.704(11) . ?
Mo1 O7 1.728(12) . ?
Mo1 O2 1.878(11) . ?
Mo1 O3 2.016(10) . ?
Mo1 O9 2.311(10) 2_576 ?
Mo1 O4 2.353(10) . ?
Mo2 O8 1.704(12) . ?
Mo2 O10 1.757(11) . ?
Mo2 O3 1.961(10) . ?
Mo2 O9 1.975(11) . ?
Mo2 O4 2.172(10) . ?
Mo2 O4 2.346(10) 2_576 ?
Mo3 O12 1.699(11) . ?
Mo3 O6 1.721(11) . ?
Mo3 O2 1.933(11) . ?
Mo3 O1 1.946(10) . ?
Mo3 O10 2.320(11) 2_576 ?
Mo3 O4 2.424(10) . ?
Mo3 K1 4.091(2) . ?
Mo4 O11 1.707(11) . ?
Mo4 O5 1.724(11) . ?
Mo4 O1 1.905(11) . ?
Mo4 O9 2.007(10) . ?
Mo4 O4 2.326(10) . ?
Mo4 O3 2.328(11) 2_576 ?
K1 O6 2.717(12) 2_676 ?
K1 O6 2.717(12) . ?
K1 O7 2.788(12) . ?
K1 O7 2.788(12) 2_676 ?
K1 O5 2.828(12) 2_676 ?
K1 O5 2.828(12) . ?
K1 O8 2.893(12) . ?
K1 O8 2.893(12) 2_676 ?
K1 Mo3 4.091(2) 2_676 ?
K2 O11 2.704(11) 2_575 ?
K2 O11 2.704(11) . ?
K2 O13 2.816(11) 2_576 ?
K2 O13 2.816(11) 1_554 ?
K2 N3 2.873(17) 2_575 ?
K2 N3 2.873(17) . ?
O3 Mo4 2.328(10) 2_576 ?
O4 Mo2 2.346(10) 2_576 ?
O9 Mo1 2.311(10) 2_576 ?
O10 Mo3 2.320(11) 2_576 ?
O13 K2 2.816(11) 1_556 ?
O14 C7 1.34(2) . ?
O14 C6 1.433(18) . ?
O15 C7 1.17(2) . ?
N1 C1 1.30(2) . ?
N1 C2 1.38(2) . ?
N1 C5 1.490(19) . ?
N2 C1 1.29(2) . ?
N2 C3 1.39(2) . ?
N2 C4 1.51(2) . ?
N3 C11 1.18(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.41(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.53(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.53(2) . ?
C8 C9 1.34(2) . ?
C8 C10 1.49(3) . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.43(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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 O7 105.1(6) . . ?
O13 Mo1 O2 102.0(5) . . ?
O7 Mo1 O2 100.4(5) . . ?
O13 Mo1 O3 101.3(5) . . ?
O7 Mo1 O3 96.9(5) . . ?
O2 Mo1 O3 146.1(5) . . ?
O13 Mo1 O9 90.6(5) . 2_576 ?
O7 Mo1 O9 162.7(5) . 2_576 ?
O2 Mo1 O9 83.0(4) . 2_576 ?
O3 Mo1 O9 72.5(4) . 2_576 ?
O13 Mo1 O4 161.6(4) . . ?
O7 Mo1 O4 93.1(5) . . ?
O2 Mo1 O4 76.7(4) . . ?
O3 Mo1 O4 73.5(4) . . ?
O9 Mo1 O4 71.1(4) 2_576 . ?
O8 Mo2 O10 103.7(5) . . ?
O8 Mo2 O3 100.3(5) . . ?
O10 Mo2 O3 97.4(4) . . ?
O8 Mo2 O9 101.3(5) . . ?
O10 Mo2 O9 96.7(4) . . ?
O3 Mo2 O9 150.5(5) . . ?
O8 Mo2 O4 97.8(5) . . ?
O10 Mo2 O4 158.6(5) . . ?
O3 Mo2 O4 78.7(4) . . ?
O9 Mo2 O4 78.7(4) . . ?
O8 Mo2 O4 173.4(5) . 2_576 ?
O10 Mo2 O4 82.9(5) . 2_576 ?
O3 Mo2 O4 79.0(4) . 2_576 ?
O9 Mo2 O4 77.2(4) . 2_576 ?
O4 Mo2 O4 75.7(4) . 2_576 ?
O12 Mo3 O6 105.4(6) . . ?
O12 Mo3 O2 100.3(5) . . ?
O6 Mo3 O2 98.6(5) . . ?
O12 Mo3 O1 103.4(5) . . ?
O6 Mo3 O1 99.2(5) . . ?
O2 Mo3 O1 145.2(4) . . ?
O12 Mo3 O10 89.7(5) . 2_576 ?
O6 Mo3 O10 164.9(5) . 2_576 ?
O2 Mo3 O10 77.7(4) . 2_576 ?
O1 Mo3 O10 77.4(4) . 2_576 ?
O12 Mo3 O4 160.4(5) . . ?
O6 Mo3 O4 94.1(5) . . ?
O2 Mo3 O4 74.0(4) . . ?
O1 Mo3 O4 75.1(4) . . ?
O10 Mo3 O4 70.9(4) 2_576 . ?
O12 Mo3 K1 134.3(4) . . ?
O6 Mo3 K1 29.0(4) . . ?
O2 Mo3 K1 90.1(4) . . ?
O1 Mo3 K1 91.2(3) . . ?
O10 Mo3 K1 135.9(3) 2_576 . ?
O4 Mo3 K1 65.1(2) . . ?
O11 Mo4 O5 105.1(5) . . ?
O11 Mo4 O1 101.4(5) . . ?
O5 Mo4 O1 101.6(5) . . ?
O11 Mo4 O9 98.5(5) . . ?
O5 Mo4 O9 97.2(5) . . ?
O1 Mo4 O9 147.9(4) . . ?
O11 Mo4 O4 160.2(5) . . ?
O5 Mo4 O4 94.3(4) . . ?
O1 Mo4 O4 78.3(4) . . ?
O9 Mo4 O4 74.5(4) . . ?
O11 Mo4 O3 87.6(5) . 2_576 ?
O5 Mo4 O3 164.8(4) . 2_576 ?
O1 Mo4 O3 83.6(4) . 2_576 ?
O9 Mo4 O3 72.3(4) . 2_576 ?
O4 Mo4 O3 72.7(4) . 2_576 ?
O6 K1 O6 180.0 2_676 . ?
O6 K1 O7 110.9(4) 2_676 . ?
O6 K1 O7 69.1(4) . . ?
O6 K1 O7 69.1(4) 2_676 2_676 ?
O6 K1 O7 110.9(4) . 2_676 ?
O7 K1 O7 180.0 . 2_676 ?
O6 K1 O5 69.6(3) 2_676 2_676 ?
O6 K1 O5 110.4(3) . 2_676 ?
O7 K1 O5 76.8(3) . 2_676 ?
O7 K1 O5 103.2(3) 2_676 2_676 ?
O6 K1 O5 110.4(3) 2_676 . ?
O6 K1 O5 69.6(3) . . ?
O7 K1 O5 103.2(3) . . ?
O7 K1 O5 76.8(3) 2_676 . ?
O5 K1 O5 180.0 2_676 . ?
O6 K1 O8 76.4(3) 2_676 . ?
O6 K1 O8 103.6(3) . . ?
O7 K1 O8 66.0(4) . . ?
O7 K1 O8 114.0(4) 2_676 . ?
O5 K1 O8 114.9(3) 2_676 . ?
O5 K1 O8 65.1(3) . . ?
O6 K1 O8 103.6(3) 2_676 2_676 ?
O6 K1 O8 76.4(3) . 2_676 ?
O7 K1 O8 114.0(4) . 2_676 ?
O7 K1 O8 66.0(4) 2_676 2_676 ?
O5 K1 O8 65.1(3) 2_676 2_676 ?
O5 K1 O8 114.9(3) . 2_676 ?
O8 K1 O8 180.0 . 2_676 ?
O6 K1 Mo3 162.1(2) 2_676 . ?
O6 K1 Mo3 17.9(2) . . ?
O7 K1 Mo3 60.3(3) . . ?
O7 K1 Mo3 119.7(3) 2_676 . ?
O5 K1 Mo3 119.4(2) 2_676 . ?
O5 K1 Mo3 60.6(2) . . ?
O8 K1 Mo3 85.7(3) . . ?
O8 K1 Mo3 94.3(3) 2_676 . ?
O6 K1 Mo3 17.9(2) 2_676 2_676 ?
O6 K1 Mo3 162.1(2) . 2_676 ?
O7 K1 Mo3 119.7(3) . 2_676 ?
O7 K1 Mo3 60.3(3) 2_676 2_676 ?
O5 K1 Mo3 60.6(2) 2_676 2_676 ?
O5 K1 Mo3 119.4(2) . 2_676 ?
O8 K1 Mo3 94.3(3) . 2_676 ?
O8 K1 Mo3 85.7(3) 2_676 2_676 ?
Mo3 K1 Mo3 180.0 . 2_676 ?
O11 K2 O11 180.0(4) 2_575 . ?
O11 K2 O13 115.8(3) 2_575 2_576 ?
O11 K2 O13 64.2(3) . 2_576 ?
O11 K2 O13 64.2(3) 2_575 1_554 ?
O11 K2 O13 115.8(3) . 1_554 ?
O13 K2 O13 180.0 2_576 1_554 ?
O11 K2 N3 83.1(4) 2_575 2_575 ?
O11 K2 N3 96.9(4) . 2_575 ?
O13 K2 N3 75.7(4) 2_576 2_575 ?
O13 K2 N3 104.3(4) 1_554 2_575 ?
O11 K2 N3 96.9(4) 2_575 . ?
O11 K2 N3 83.1(4) . . ?
O13 K2 N3 104.3(4) 2_576 . ?
O13 K2 N3 75.7(4) 1_554 . ?
N3 K2 N3 180.0 2_575 . ?
Mo4 O1 Mo3 114.8(5) . . ?
Mo1 O2 Mo3 117.5(6) . . ?
Mo2 O3 Mo1 109.8(5) . . ?
Mo2 O3 Mo4 108.8(5) . 2_576 ?
Mo1 O3 Mo4 102.8(4) . 2_576 ?
Mo2 O4 Mo4 91.6(4) . . ?
Mo2 O4 Mo2 104.3(4) . 2_576 ?
Mo4 O4 Mo2 96.8(4) . 2_576 ?
Mo2 O4 Mo1 91.8(4) . . ?
Mo4 O4 Mo1 163.6(4) . . ?
Mo2 O4 Mo1 97.8(4) 2_576 . ?
Mo2 O4 Mo3 163.6(5) . . ?
Mo4 O4 Mo3 86.1(3) . . ?
Mo2 O4 Mo3 92.1(4) 2_576 . ?
Mo1 O4 Mo3 86.0(3) . . ?
Mo4 O5 K1 131.0(5) . . ?
Mo3 O6 K1 133.1(6) . . ?
Mo1 O7 K1 132.8(6) . . ?
Mo2 O8 K1 127.9(6) . . ?
Mo2 O9 Mo4 108.3(5) . . ?
Mo2 O9 Mo1 111.2(5) . 2_576 ?
Mo4 O9 Mo1 103.7(4) . 2_576 ?
Mo2 O10 Mo3 114.1(6) . 2_576 ?
Mo4 O11 K2 155.9(6) . . ?
Mo1 O13 K2 140.2(6) . 1_556 ?
C7 O14 C6 116.7(13) . . ?
C1 N1 C2 109.8(15) . . ?
C1 N1 C5 124.1(15) . . ?
C2 N1 C5 126.0(14) . . ?
C1 N2 C3 111.0(15) . . ?
C1 N2 C4 125.6(16) . . ?
C3 N2 C4 122.4(15) . . ?
C11 N3 K2 149.1(15) . . ?
N2 C1 N1 109.5(17) . . ?
N2 C1 H1 125.3 . . ?
N1 C1 H1 125.3 . . ?
N1 C2 C3 105.8(16) . . ?
N1 C2 H2 127.1 . . ?
C3 C2 H2 127.1 . . ?
N2 C3 C2 103.5(15) . . ?
N2 C3 H3 128.2 . . ?
C2 C3 H3 128.2 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 110.4(13) . . ?
N1 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
O14 C6 C5 107.0(13) . . ?
O14 C6 H6A 110.3 . . ?
C5 C6 H6A 110.3 . . ?
O14 C6 H6B 110.3 . . ?
C5 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
O15 C7 O14 123.3(16) . . ?
O15 C7 C8 126.7(16) . . ?
O14 C7 C8 109.8(13) . . ?
C9 C8 C10 125.9(16) . . ?
C9 C8 C7 116.1(16) . . ?
C10 C8 C7 117.7(14) . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 177(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O13 Mo1 O2 Mo3 -176.6(6) . . . . ?
O7 Mo1 O2 Mo3 -68.6(7) . . . . ?
O3 Mo1 O2 Mo3 50.9(10) . . . . ?
O9 Mo1 O2 Mo3 94.3(6) 2_576 . . . ?
O4 Mo1 O2 Mo3 22.2(5) . . . . ?
O11 Mo4 O5 K1 -174.2(7) . . . . ?
O1 Mo4 O5 K1 -68.9(7) . . . . ?
O9 Mo4 O5 K1 84.9(7) . . . . ?
O4 Mo4 O5 K1 10.1(7) . . . . ?
O3 Mo4 O5 K1 40(2) 2_576 . . . ?
O12 Mo3 O6 K1 -177.7(7) . . . . ?
O2 Mo3 O6 K1 -74.3(8) . . . . ?
O1 Mo3 O6 K1 75.6(8) . . . . ?
O10 Mo3 O6 K1 0(2) 2_576 . . . ?
O4 Mo3 O6 K1 0.0(7) . . . . ?
O13 Mo1 O7 K1 174.0(8) . . . . ?
O2 Mo1 O7 K1 68.4(9) . . . . ?
O3 Mo1 O7 K1 -82.3(8) . . . . ?
O9 Mo1 O7 K1 -32(2) 2_576 . . . ?
O4 Mo1 O7 K1 -8.6(8) . . . . ?
O10 Mo2 O8 K1 179.9(6) . . . . ?
O3 Mo2 O8 K1 79.6(7) . . . . ?
O9 Mo2 O8 K1 -80.3(7) . . . . ?
O4 Mo2 O8 K1 -0.3(7) . . . . ?
O8 Mo2 O10 Mo3 179.8(6) . . . 2_576 ?
O3 Mo2 O10 Mo3 -77.6(6) . . . 2_576 ?
O9 Mo2 O10 Mo3 76.4(6) . . . 2_576 ?
O4 Mo2 O10 Mo3 0.3(15) . . . 2_576 ?
O4 Mo2 O10 Mo3 0.3(5) 2_576 . . 2_576 ?
O5 Mo4 O11 K2 -155.7(15) . . . . ?
O1 Mo4 O11 K2 98.8(16) . . . . ?
O9 Mo4 O11 K2 -55.8(16) . . . . ?
O4 Mo4 O11 K2 12(3) . . . . ?
O3 Mo4 O11 K2 15.8(16) 2_576 . . . ?
O7 Mo1 O13 K2 89.7(9) . . . 1_556 ?
O2 Mo1 O13 K2 -165.8(8) . . . 1_556 ?
O3 Mo1 O13 K2 -10.6(9) . . . 1_556 ?
O9 Mo1 O13 K2 -82.9(9) 2_576 . . 1_556 ?
O4 Mo1 O13 K2 -82.0(19) . . . 1_556 ?
C3 N2 C1 N1 5(2) . . . . ?
C4 N2 C1 N1 173.5(16) . . . . ?
C2 N1 C1 N2 -1.5(19) . . . . ?
C5 N1 C1 N2 179.8(14) . . . . ?
C1 N1 C2 C3 -2.2(18) . . . . ?
C5 N1 C2 C3 176.4(15) . . . . ?
C1 N2 C3 C2 -6(2) . . . . ?
C4 N2 C3 C2 -175.1(16) . . . . ?
N1 C2 C3 N2 4.8(19) . . . . ?
C1 N1 C5 C6 96.4(18) . . . . ?
C2 N1 C5 C6 -82.1(18) . . . . ?
C7 O14 C6 C5 166.7(13) . . . . ?
N1 C5 C6 O14 75.9(15) . . . . ?
C6 O14 C7 O15 12(2) . . . . ?
C6 O14 C7 C8 -172.9(12) . . . . ?
O15 C7 C8 C9 -2(3) . . . . ?
O14 C7 C8 C9 -177.5(15) . . . . ?
O15 C7 C8 C10 -176.3(18) . . . . ?
O14 C7 C8 C10 8(2) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_150210
_database_code_depnum_ccdc_archive 'CCDC 1870337'
_audit_update_record             
;
2018-09-28 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H45 Mo8 N6 Na O32'
_chemical_formula_moiety         'C30 H45 Mo8 N6 Na O32'
_chemical_formula_weight         1792.22
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.4487(7)
_cell_length_b                   14.0216(8)
_cell_length_c                   17.0849(9)
_cell_angle_alpha                112.2762(14)
_cell_angle_beta                 93.2135(15)
_cell_angle_gamma                105.0974(15)
_cell_volume                     2624.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22201
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    193
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1740.00
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.907

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      193
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            41831
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11944
_reflns_number_gt                9043
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1602
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11944
_refine_ls_number_parameters     700
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0396P)²+40.1161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.90
_refine_diff_density_min         -3.88
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Na Na 0.0362 0.0249
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.39963(6) 1.03461(6) 0.44787(4) 0.02520(16) Uani 1 1 d . . . . .
Mo2 Mo 0.30896(6) 0.83588(6) 0.50067(5) 0.02825(17) Uani 1 1 d . . . . .
Mo3 Mo 0.56177(7) 0.91819(6) 0.33300(5) 0.02981(18) Uani 1 1 d . . . . .
Mo4 Mo 0.47477(7) 0.71655(6) 0.38707(5) 0.03321(19) Uani 1 1 d . . . . .
Mo5 Mo 0.12536(6) 0.49179(7) 0.04548(5) 0.03248(19) Uani 1 1 d . . . . .
Mo6 Mo -0.05791(7) 0.53832(10) 0.16531(5) 0.0529(3) Uani 1 1 d . . . . .
Mo7 Mo 0.13822(11) 0.70361(9) 0.00977(7) 0.0673(4) Uani 1 1 d . . . . .
Mo8 Mo -0.04920(14) 0.75070(11) 0.12986(7) 0.0956(6) Uani 1 1 d . . . . .
Na1 Na 0.2350(3) 0.7609(3) 0.2534(2) 0.0415(9) Uani 1 1 d . . . . .
O1 O 0.3984(5) 1.1686(5) 0.4920(4) 0.0334(14) Uani 1 1 d . . . . .
O2 O 0.5322(5) 1.0599(5) 0.3935(3) 0.0276(12) Uani 1 1 d . . . . .
O3 O 0.3239(5) 0.9926(5) 0.5328(3) 0.0279(12) Uani 1 1 d . . . . .
O4 O 0.2968(5) 0.9696(5) 0.3604(4) 0.0341(14) Uani 1 1 d . . . . .
O5 O 0.4533(5) 0.8983(4) 0.4378(3) 0.0268(12) Uani 1 1 d . . . . .
O6 O 0.6663(6) 0.9551(6) 0.2817(4) 0.0445(16) Uani 1 1 d . . . . .
O7 O 0.2370(5) 0.8171(5) 0.5785(4) 0.0379(15) Uani 1 1 d . . . . .
O8 O 0.2088(5) 0.7870(5) 0.4113(4) 0.0363(14) Uani 1 1 d . . . . .
O9 O 0.3840(5) 0.7293(5) 0.4763(4) 0.0341(14) Uani 1 1 d . . . . .
O10 O 0.5881(5) 0.7959(5) 0.3441(4) 0.0349(14) Uani 1 1 d . . . . .
O11 O 0.4429(6) 0.8577(5) 0.2569(4) 0.0392(15) Uani 1 1 d . . . . .
O12 O 0.3682(6) 0.6683(6) 0.3023(4) 0.0444(16) Uani 1 1 d . . . . .
O13 O 0.5209(7) 0.6098(6) 0.3791(5) 0.0496(18) Uani 1 1 d . . . . .
O14 O 0.1670(8) 0.3786(8) -0.0080(5) 0.075(3) Uani 1 1 d . . . . .
O15 O 0.0094(6) 0.4263(5) 0.0956(4) 0.0446(17) Uani 1 1 d . . . . .
O16 O 0.1721(6) 0.5610(7) -0.0328(4) 0.0507(19) Uani 1 1 d . . . . .
O17 O 0.2302(5) 0.5712(6) 0.1313(4) 0.0433(17) Uani 1 1 d . . . . .
O18 O 0.0240(5) 0.5968(5) 0.0680(3) 0.0281(12) Uani 1 1 d . . . . .
O19 O -0.1462(8) 0.4674(11) 0.2095(5) 0.117(5) Uani 1 1 d . . . . .
O20 O 0.1971(11) 0.7523(10) -0.0595(7) 0.132(6) Uani 1 1 d . . . . .
O21 O 0.2357(8) 0.7636(7) 0.1014(5) 0.075(3) Uani 1 1 d . . . . .
O22 O 0.0274(10) 0.7742(6) 0.0413(6) 0.095(4) Uani 1 1 d . . . . .
O23 O -0.1294(8) 0.6378(9) 0.1685(5) 0.083(3) Uani 1 1 d . . . . .
O24 O 0.0575(6) 0.6155(6) 0.2428(4) 0.0469(18) Uani 1 1 d . . . . .
O25 O 0.0591(10) 0.8187(8) 0.2156(6) 0.102(4) Uani 1 1 d . . . . .
O26 O -0.1351(15) 0.8278(13) 0.1438(7) 0.198(10) Uani 1 1 d . . . . .
O27 O 0.4036(12) 0.1189(9) -0.0085(12) 0.141(7) Uani 1 1 d . . . . .
O28 O 0.4837(15) 0.0930(10) 0.0979(12) 0.185(9) Uani 1 1 d . . . . .
O29 O -0.1122(6) 0.6132(6) 0.4769(5) 0.0477(17) Uani 1 1 d . . . . .
O30 O -0.2707(7) 0.5045(7) 0.4897(6) 0.069(2) Uani 1 1 d . . . . .
O31 O 0.3007(6) 0.2929(6) 0.3062(4) 0.0457(17) Uani 1 1 d . . . . .
O32 O 0.1360(7) 0.1938(8) 0.3203(6) 0.068(2) Uani 1 1 d . . . . .
N1 N 0.5003(10) 0.3343(10) -0.0022(8) 0.074(3) Uani 1 1 d . . . . .
N2 N 0.5366(9) 0.4888(9) 0.1097(7) 0.066(3) Uani 1 1 d . . . . .
N3 N -0.0754(6) 0.8128(6) 0.4650(5) 0.0368(18) Uani 1 1 d . . . . .
N4 N -0.0053(7) 0.9371(7) 0.5913(6) 0.047(2) Uani 1 1 d . . . . .
N5 N 0.5413(7) 0.3277(6) 0.3357(5) 0.0381(18) Uani 1 1 d . . . . .
N6 N 0.6490(7) 0.2498(7) 0.2582(5) 0.0422(19) Uani 1 1 d . . . . .
C1 C 0.5874(13) 0.4225(12) 0.0546(9) 0.073(4) Uani 1 1 d . . . . .
H1 H 0.6662 0.4343 0.0551 0.087 Uiso 1 1 calc R U . . .
C2 C 0.4258(12) 0.4494(14) 0.0901(11) 0.079(4) Uani 1 1 d . . . . .
H2 H 0.3739 0.4826 0.1196 0.095 Uiso 1 1 calc R U . . .
C3 C 0.3968(13) 0.3486(14) 0.0170(12) 0.088(5) Uani 1 1 d . . . . .
H3 H 0.3234 0.3017 -0.0120 0.106 Uiso 1 1 calc R U . . .
C4 C 0.586(2) 0.5966(14) 0.1656(19) 0.27(2) Uani 1 1 d . . . . .
H4A H 0.5536 0.6423 0.1463 0.324 Uiso 1 1 calc R U . . .
H4B H 0.6676 0.6168 0.1663 0.324 Uiso 1 1 calc R U . . .
H4C H 0.5713 0.6068 0.2235 0.324 Uiso 1 1 calc R U . . .
C5 C 0.4953(18) 0.2423(11) -0.0790(9) 0.110(7) Uani 1 1 d . . . . .
H5A H 0.5561 0.2607 -0.1106 0.133 Uiso 1 1 calc R U . . .
H5B H 0.4214 0.2158 -0.1172 0.133 Uiso 1 1 calc R U . . .
C6 C 0.5111(14) 0.1569(11) -0.0479(15) 0.126(9) Uani 1 1 d . . . . .
H6A H 0.5801 0.1879 -0.0037 0.151 Uiso 1 1 calc R U . . .
H6B H 0.5197 0.0942 -0.0965 0.151 Uiso 1 1 calc R U . . .
C7 C 0.401(2) 0.0865(13) 0.0540(18) 0.151(12) Uani 1 1 d . . . . .
C8 C 0.279(2) 0.0449(13) 0.0718(15) 0.128(9) Uani 1 1 d . . . . .
C9 C 0.267(3) 0.0237(15) 0.1430(15) 0.160(12) Uani 1 1 d . . . . .
H9A H 0.1934 -0.0027 0.1539 0.192 Uiso 1 1 calc R U . . .
H9B H 0.3316 0.0353 0.1816 0.192 Uiso 1 1 calc R U . . .
C10 C 0.1869(19) 0.0297(15) 0.0109(13) 0.130(8) Uani 1 1 d . . . . .
H10A H 0.1945 -0.0173 -0.0466 0.156 Uiso 1 1 calc R U . . .
H10B H 0.1865 0.1000 0.0119 0.156 Uiso 1 1 calc R U . . .
H10C H 0.1160 -0.0039 0.0255 0.156 Uiso 1 1 calc R U . . .
C11 C 0.0037(8) 0.8472(8) 0.5323(6) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.0585 0.8128 0.5376 0.051 Uiso 1 1 calc R U . . .
C12 C -0.0949(9) 0.9592(9) 0.5617(8) 0.054(3) Uani 1 1 d . . . . .
H12 H -0.1210 1.0188 0.5919 0.065 Uiso 1 1 calc R U . . .
C13 C -0.1413(8) 0.8821(9) 0.4815(8) 0.048(3) Uani 1 1 d . . . . .
H13 H -0.2049 0.8766 0.4448 0.057 Uiso 1 1 calc R U . . .
C14 C 0.0652(11) 0.9988(10) 0.6763(8) 0.067(4) Uani 1 1 d . . . . .
H14A H 0.1264 0.9680 0.6806 0.081 Uiso 1 1 calc R U . . .
H14B H 0.0192 0.9952 0.7204 0.081 Uiso 1 1 calc R U . . .
H14C H 0.0974 1.0744 0.6849 0.081 Uiso 1 1 calc R U . . .
C15 C -0.0987(8) 0.7102(8) 0.3899(7) 0.045(2) Uani 1 1 d . . . . .
H15A H -0.0268 0.6950 0.3772 0.053 Uiso 1 1 calc R U . . .
H15B H -0.1352 0.7157 0.3394 0.053 Uiso 1 1 calc R U . . .
C16 C -0.1753(9) 0.6184(8) 0.4058(7) 0.048(3) Uani 1 1 d . . . . .
H16A H -0.2467 0.6333 0.4207 0.057 Uiso 1 1 calc R U . . .
H16B H -0.1933 0.5494 0.3543 0.057 Uiso 1 1 calc R U . . .
C17 C -0.1715(9) 0.5521(8) 0.5149(7) 0.046(2) Uani 1 1 d . . . . .
C18 C -0.0994(10) 0.5536(8) 0.5873(7) 0.048(3) Uani 1 1 d . . . . .
C19 C -0.1490(12) 0.4900(10) 0.6254(9) 0.072(4) Uani 1 1 d . . . . .
H19A H -0.2260 0.4476 0.6055 0.087 Uiso 1 1 calc R U . . .
H19B H -0.1070 0.4875 0.6724 0.087 Uiso 1 1 calc R U . . .
C20 C 0.0207(9) 0.6217(10) 0.6131(8) 0.058(3) Uani 1 1 d . . . . .
H20A H 0.0247 0.6982 0.6358 0.069 Uiso 1 1 calc R U . . .
H20B H 0.0587 0.6044 0.5631 0.069 Uiso 1 1 calc R U . . .
H20C H 0.0581 0.6072 0.6576 0.069 Uiso 1 1 calc R U . . .
C21 C 0.5904(9) 0.2511(9) 0.3199(7) 0.047(3) Uani 1 1 d . . . . .
H21 H 0.5844 0.2043 0.3487 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6343(11) 0.3266(9) 0.2318(8) 0.058(3) Uani 1 1 d . . . . .
H22 H 0.6664 0.3427 0.1874 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5676(12) 0.3744(10) 0.2786(8) 0.065(4) Uani 1 1 d . . . . .
H23 H 0.5424 0.4307 0.2739 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7142(11) 0.1754(12) 0.2203(8) 0.064(3) Uani 1 1 d . . . . .
H24A H 0.6756 0.1244 0.1620 0.076 Uiso 1 1 calc R U . . .
H24B H 0.7208 0.1353 0.2555 0.076 Uiso 1 1 calc R U . . .
H24C H 0.7898 0.2168 0.2180 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4730(9) 0.3588(9) 0.4033(6) 0.043(2) Uani 1 1 d . . . . .
H25A H 0.4695 0.4327 0.4151 0.051 Uiso 1 1 calc R U . . .
H25B H 0.5097 0.3601 0.4568 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3552(8) 0.2818(9) 0.3777(6) 0.044(2) Uani 1 1 d . . . . .
H26A H 0.3573 0.2066 0.3607 0.053 Uiso 1 1 calc R U . . .
H26B H 0.3135 0.2995 0.4263 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1878(10) 0.2426(10) 0.2834(7) 0.050(3) Uani 1 1 d . . . . .
C28 C 0.1417(11) 0.2528(11) 0.2056(8) 0.062(3) Uani 1 1 d . . . . .
C29 C 0.0316(13) 0.2028(15) 0.1730(10) 0.093(5) Uani 1 1 d . . . . .
H29A H -0.0013 0.2099 0.1247 0.112 Uiso 1 1 calc R U . . .
H29B H -0.0136 0.1602 0.1981 0.112 Uiso 1 1 calc R U . . .
C30 C 0.2170(14) 0.3196(13) 0.1710(9) 0.085(5) Uani 1 1 d . . . . .
H30A H 0.2812 0.2921 0.1564 0.101 Uiso 1 1 calc R U . . .
H30B H 0.2446 0.3945 0.2141 0.101 Uiso 1 1 calc R U . . .
H30C H 0.1758 0.3171 0.1194 0.101 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, 2002)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2002)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2002)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O4 1.688(6) . ?
Mo1 O1 1.744(6) . ?
Mo1 O2 1.957(6) . ?
Mo1 O3 1.964(6) . ?
Mo1 O5 2.135(5) . ?
Mo1 O5 2.315(5) 2_676 ?
Mo1 Mo2 3.1990(11) . ?
Mo1 Mo3 3.2128(10) . ?
Mo2 O8 1.703(6) . ?
Mo2 O7 1.707(6) . ?
Mo2 O9 1.891(6) . ?
Mo2 O3 2.006(6) . ?
Mo2 O5 2.293(6) . ?
Mo2 O2 2.325(6) 2_676 ?
Mo3 O6 1.688(7) . ?
Mo3 O11 1.701(6) . ?
Mo3 O10 1.902(6) . ?
Mo3 O2 2.005(5) . ?
Mo3 O3 2.319(6) 2_676 ?
Mo3 O5 2.358(6) . ?
Mo4 O12 1.699(7) . ?
Mo4 O13 1.701(7) . ?
Mo4 O10 1.920(6) . ?
Mo4 O9 1.930(6) . ?
Mo4 O1 2.268(6) 2_676 ?
Mo4 O5 2.454(5) . ?
Mo5 O17 1.699(6) . ?
Mo5 O14 1.733(7) . ?
Mo5 O15 1.926(7) . ?
Mo5 O16 1.961(7) . ?
Mo5 O18 2.122(5) . ?
Mo5 O18 2.308(5) 2_565 ?
Mo5 Mo6 3.1794(11) . ?
Mo5 Mo7 3.2180(14) . ?
Mo6 O19 1.691(9) . ?
Mo6 O24 1.696(7) . ?
Mo6 O23 1.827(9) . ?
Mo6 O15 1.992(8) . ?
Mo6 O18 2.294(6) . ?
Mo6 O16 2.302(7) 2_565 ?
Mo7 O20 1.690(10) . ?
Mo7 O21 1.699(8) . ?
Mo7 O22 1.887(11) . ?
Mo7 O16 2.019(9) . ?
Mo7 O15 2.310(6) 2_565 ?
Mo7 O18 2.331(6) . ?
Mo8 O26 1.675(10) . ?
Mo8 O25 1.709(9) . ?
Mo8 O22 1.919(13) . ?
Mo8 O23 1.995(12) . ?
Mo8 O14 2.277(8) 2_565 ?
Mo8 O18 2.451(5) . ?
Na1 O24 2.529(8) . ?
Na1 O11 2.575(8) . ?
Na1 O21 2.613(9) . ?
Na1 O12 2.630(8) . ?
Na1 O8 2.633(7) . ?
Na1 O25 2.653(10) . ?
Na1 O4 2.667(7) . ?
Na1 O17 2.669(8) . ?
O1 Mo4 2.268(6) 2_676 ?
O2 Mo2 2.325(6) 2_676 ?
O3 Mo3 2.319(6) 2_676 ?
O5 Mo1 2.315(5) 2_676 ?
O14 Mo8 2.277(8) 2_565 ?
O15 Mo7 2.310(6) 2_565 ?
O16 Mo6 2.302(7) 2_565 ?
O18 Mo5 2.308(5) 2_565 ?
O27 C7 1.31(3) . ?
O27 C6 1.59(2) . ?
O28 C7 1.21(2) . ?
O29 C17 1.358(13) . ?
O29 C16 1.444(13) . ?
O30 C17 1.204(13) . ?
O31 C27 1.356(13) . ?
O31 C26 1.444(11) . ?
O32 C27 1.195(13) . ?
N1 C1 1.385(17) . ?
N1 C3 1.393(17) . ?
N1 C5 1.434(16) . ?
N2 C2 1.316(17) . ?
N2 C1 1.364(17) . ?
N2 C4 1.390(18) . ?
N3 C11 1.315(13) . ?
N3 C13 1.390(12) . ?
N3 C15 1.463(12) . ?
N4 C11 1.321(12) . ?
N4 C12 1.354(14) . ?
N4 C14 1.462(14) . ?
N5 C21 1.320(12) . ?
N5 C23 1.377(13) . ?
N5 C25 1.473(12) . ?
N6 C21 1.312(13) . ?
N6 C22 1.364(14) . ?
N6 C24 1.469(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.43(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.53(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.56(4) . ?
C8 C9 1.36(3) . ?
C8 C10 1.42(3) . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C12 C13 1.357(16) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.515(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.477(15) . ?
C18 C19 1.341(17) . ?
C18 C20 1.485(15) . ?
C19 H19A 0.9500 . ?
C19 H19B 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C22 C23 1.318(16) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.501(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.488(15) . ?
C28 C29 1.342(19) . ?
C28 C30 1.459(19) . ?
C29 H29A 0.9500 . ?
C29 H29B 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
O4 Mo1 O1 106.1(3) . . ?
O4 Mo1 O2 100.2(3) . . ?
O1 Mo1 O2 96.3(3) . . ?
O4 Mo1 O3 101.4(3) . . ?
O1 Mo1 O3 96.1(3) . . ?
O2 Mo1 O3 151.0(2) . . ?
O4 Mo1 O5 96.9(3) . . ?
O1 Mo1 O5 156.9(3) . . ?
O2 Mo1 O5 79.8(2) . . ?
O3 Mo1 O5 78.6(2) . . ?
O4 Mo1 O5 172.1(2) . 2_676 ?
O1 Mo1 O5 81.7(2) . 2_676 ?
O2 Mo1 O5 77.9(2) . 2_676 ?
O3 Mo1 O5 78.1(2) . 2_676 ?
O5 Mo1 O5 75.2(2) . 2_676 ?
O4 Mo1 Mo2 88.5(2) . . ?
O1 Mo1 Mo2 132.9(2) . . ?
O2 Mo1 Mo2 125.49(16) . . ?
O3 Mo1 Mo2 36.76(16) . . ?
O5 Mo1 Mo2 45.73(16) . . ?
O5 Mo1 Mo2 86.50(14) 2_676 . ?
O4 Mo1 Mo3 87.9(2) . . ?
O1 Mo1 Mo3 132.6(2) . . ?
O2 Mo1 Mo3 36.33(16) . . ?
O3 Mo1 Mo3 125.79(16) . . ?
O5 Mo1 Mo3 47.21(15) . . ?
O5 Mo1 Mo3 86.14(13) 2_676 . ?
Mo2 Mo1 Mo3 91.43(3) . . ?
O8 Mo2 O7 105.3(3) . . ?
O8 Mo2 O9 103.4(3) . . ?
O7 Mo2 O9 101.8(3) . . ?
O8 Mo2 O3 96.1(3) . . ?
O7 Mo2 O3 98.8(3) . . ?
O9 Mo2 O3 146.6(3) . . ?
O8 Mo2 O5 94.3(3) . . ?
O7 Mo2 O5 159.9(3) . . ?
O9 Mo2 O5 77.6(2) . . ?
O3 Mo2 O5 74.1(2) . . ?
O8 Mo2 O2 163.1(3) . 2_676 ?
O7 Mo2 O2 88.4(3) . 2_676 ?
O9 Mo2 O2 83.1(2) . 2_676 ?
O3 Mo2 O2 71.5(2) . 2_676 ?
O5 Mo2 O2 71.6(2) . 2_676 ?
O8 Mo2 Mo1 83.9(2) . . ?
O7 Mo2 Mo1 134.7(2) . . ?
O9 Mo2 Mo1 119.39(19) . . ?
O3 Mo2 Mo1 35.87(16) . . ?
O5 Mo2 Mo1 41.81(13) . . ?
O2 Mo2 Mo1 79.30(14) 2_676 . ?
O6 Mo3 O11 105.0(3) . . ?
O6 Mo3 O10 102.5(3) . . ?
O11 Mo3 O10 100.9(3) . . ?
O6 Mo3 O2 100.5(3) . . ?
O11 Mo3 O2 97.2(3) . . ?
O10 Mo3 O2 145.8(2) . . ?
O6 Mo3 O3 93.7(3) . 2_676 ?
O11 Mo3 O3 159.8(3) . 2_676 ?
O10 Mo3 O3 81.8(2) . 2_676 ?
O2 Mo3 O3 71.7(2) . 2_676 ?
O6 Mo3 O5 164.4(3) . . ?
O11 Mo3 O5 90.1(3) . . ?
O10 Mo3 O5 77.7(2) . . ?
O2 Mo3 O5 73.5(2) . . ?
O3 Mo3 O5 70.8(2) 2_676 . ?
O6 Mo3 Mo1 135.5(2) . . ?
O11 Mo3 Mo1 82.8(2) . . ?
O10 Mo3 Mo1 119.28(18) . . ?
O2 Mo3 Mo1 35.33(17) . . ?
O3 Mo3 Mo1 78.60(14) 2_676 . ?
O5 Mo3 Mo1 41.63(13) . . ?
O12 Mo4 O13 105.8(3) . . ?
O12 Mo4 O10 97.8(3) . . ?
O13 Mo4 O10 102.3(3) . . ?
O12 Mo4 O9 98.0(3) . . ?
O13 Mo4 O9 103.7(3) . . ?
O10 Mo4 O9 144.4(2) . . ?
O12 Mo4 O1 161.1(3) . 2_676 ?
O13 Mo4 O1 93.1(3) . 2_676 ?
O10 Mo4 O1 77.7(2) . 2_676 ?
O9 Mo4 O1 77.1(2) . 2_676 ?
O12 Mo4 O5 91.8(3) . . ?
O13 Mo4 O5 162.4(3) . . ?
O10 Mo4 O5 74.9(2) . . ?
O9 Mo4 O5 72.9(2) . . ?
O1 Mo4 O5 69.33(19) 2_676 . ?
O17 Mo5 O14 104.7(3) . . ?
O17 Mo5 O15 102.6(3) . . ?
O14 Mo5 O15 97.7(4) . . ?
O17 Mo5 O16 99.4(3) . . ?
O14 Mo5 O16 95.2(4) . . ?
O15 Mo5 O16 150.6(3) . . ?
O17 Mo5 O18 97.7(3) . . ?
O14 Mo5 O18 157.5(3) . . ?
O15 Mo5 O18 78.7(3) . . ?
O16 Mo5 O18 79.3(3) . . ?
O17 Mo5 O18 172.8(3) . 2_565 ?
O14 Mo5 O18 82.2(3) . 2_565 ?
O15 Mo5 O18 78.1(2) . 2_565 ?
O16 Mo5 O18 77.6(2) . 2_565 ?
O18 Mo5 O18 75.3(2) . 2_565 ?
O17 Mo5 Mo6 90.0(2) . . ?
O14 Mo5 Mo6 134.1(4) . . ?
O15 Mo5 Mo6 36.4(2) . . ?
O16 Mo5 Mo6 125.4(2) . . ?
O18 Mo5 Mo6 46.14(16) . . ?
O18 Mo5 Mo6 86.50(14) 2_565 . ?
O17 Mo5 Mo7 87.9(3) . . ?
O14 Mo5 Mo7 131.8(3) . . ?
O15 Mo5 Mo7 125.1(2) . . ?
O16 Mo5 Mo7 36.7(2) . . ?
O18 Mo5 Mo7 46.37(16) . . ?
O18 Mo5 Mo7 85.86(15) 2_565 . ?
Mo6 Mo5 Mo7 91.06(4) . . ?
O19 Mo6 O24 105.4(4) . . ?
O19 Mo6 O23 100.0(6) . . ?
O24 Mo6 O23 101.7(4) . . ?
O19 Mo6 O15 100.2(5) . . ?
O24 Mo6 O15 97.0(3) . . ?
O23 Mo6 O15 147.6(3) . . ?
O19 Mo6 O18 162.5(3) . . ?
O24 Mo6 O18 91.7(3) . . ?
O23 Mo6 O18 79.8(3) . . ?
O15 Mo6 O18 73.3(2) . . ?
O19 Mo6 O16 90.9(3) . 2_565 ?
O24 Mo6 O16 161.7(3) . 2_565 ?
O23 Mo6 O16 83.0(3) . 2_565 ?
O15 Mo6 O16 71.6(3) . 2_565 ?
O18 Mo6 O16 71.6(2) . 2_565 ?
O19 Mo6 Mo5 135.1(5) . . ?
O24 Mo6 Mo5 83.3(2) . . ?
O23 Mo6 Mo5 121.6(3) . . ?
O15 Mo6 Mo5 35.05(19) . . ?
O18 Mo6 Mo5 41.82(14) . . ?
O16 Mo6 Mo5 79.20(16) 2_565 . ?
O20 Mo7 O21 105.7(4) . . ?
O20 Mo7 O22 103.2(7) . . ?
O21 Mo7 O22 102.3(5) . . ?
O20 Mo7 O16 99.1(6) . . ?
O21 Mo7 O16 95.7(4) . . ?
O22 Mo7 O16 146.2(4) . . ?
O20 Mo7 O15 92.7(4) . 2_565 ?
O21 Mo7 O15 159.0(3) . 2_565 ?
O22 Mo7 O15 82.8(3) . 2_565 ?
O16 Mo7 O15 71.0(3) . 2_565 ?
O20 Mo7 O18 163.1(4) . . ?
O21 Mo7 O18 90.2(3) . . ?
O22 Mo7 O18 78.2(4) . . ?
O16 Mo7 O18 73.3(2) . . ?
O15 Mo7 O18 70.7(2) 2_565 . ?
O20 Mo7 Mo5 134.3(6) . . ?
O21 Mo7 Mo5 81.8(3) . . ?
O22 Mo7 Mo5 119.4(3) . . ?
O16 Mo7 Mo5 35.45(18) . . ?
O15 Mo7 Mo5 77.99(17) 2_565 . ?
O18 Mo7 Mo5 41.20(13) . . ?
O26 Mo8 O25 106.1(5) . . ?
O26 Mo8 O22 102.8(8) . . ?
O25 Mo8 O22 100.0(6) . . ?
O26 Mo8 O23 102.5(8) . . ?
O25 Mo8 O23 97.0(5) . . ?
O22 Mo8 O23 144.1(3) . . ?
O26 Mo8 O14 91.0(4) . 2_565 ?
O25 Mo8 O14 162.8(3) . 2_565 ?
O22 Mo8 O14 77.6(4) . 2_565 ?
O23 Mo8 O14 76.9(4) . 2_565 ?
O26 Mo8 O18 160.3(5) . . ?
O25 Mo8 O18 93.6(3) . . ?
O22 Mo8 O18 74.7(3) . . ?
O23 Mo8 O18 72.9(3) . . ?
O14 Mo8 O18 69.3(2) 2_565 . ?
O24 Na1 O11 161.2(3) . . ?
O24 Na1 O21 106.9(3) . . ?
O11 Na1 O21 76.2(3) . . ?
O24 Na1 O12 93.1(3) . . ?
O11 Na1 O12 69.8(2) . . ?
O21 Na1 O12 118.4(3) . . ?
O24 Na1 O8 72.9(2) . . ?
O11 Na1 O8 108.1(2) . . ?
O21 Na1 O8 167.7(3) . . ?
O12 Na1 O8 73.7(2) . . ?
O24 Na1 O25 72.1(3) . . ?
O11 Na1 O25 125.4(4) . . ?
O21 Na1 O25 71.5(4) . . ?
O12 Na1 O25 164.6(4) . . ?
O8 Na1 O25 97.2(3) . . ?
O24 Na1 O4 127.0(3) . . ?
O11 Na1 O4 68.2(2) . . ?
O21 Na1 O4 103.9(3) . . ?
O12 Na1 O4 108.6(2) . . ?
O8 Na1 O4 68.3(2) . . ?
O25 Na1 O4 78.4(2) . . ?
O24 Na1 O17 70.0(2) . . ?
O11 Na1 O17 95.3(2) . . ?
O21 Na1 O17 67.0(3) . . ?
O12 Na1 O17 66.9(2) . . ?
O8 Na1 O17 122.9(3) . . ?
O25 Na1 O17 110.2(3) . . ?
O4 Na1 O17 163.1(3) . . ?
Mo1 O1 Mo4 117.0(3) . 2_676 ?
Mo1 O2 Mo3 108.3(3) . . ?
Mo1 O2 Mo2 109.2(2) . 2_676 ?
Mo3 O2 Mo2 104.3(2) . 2_676 ?
Mo1 O3 Mo2 107.4(3) . . ?
Mo1 O3 Mo3 110.6(3) . 2_676 ?
Mo2 O3 Mo3 104.4(2) . 2_676 ?
Mo1 O4 Na1 127.5(3) . . ?
Mo1 O5 Mo2 92.5(2) . . ?
Mo1 O5 Mo1 104.8(2) . 2_676 ?
Mo2 O5 Mo1 98.7(2) . 2_676 ?
Mo1 O5 Mo3 91.2(2) . . ?
Mo2 O5 Mo3 161.4(3) . . ?
Mo1 O5 Mo3 98.0(2) 2_676 . ?
Mo1 O5 Mo4 163.2(3) . . ?
Mo2 O5 Mo4 86.59(19) . . ?
Mo1 O5 Mo4 91.97(18) 2_676 . ?
Mo3 O5 Mo4 84.70(17) . . ?
Mo2 O8 Na1 129.1(3) . . ?
Mo2 O9 Mo4 117.0(3) . . ?
Mo3 O10 Mo4 116.1(3) . . ?
Mo3 O11 Na1 134.7(3) . . ?
Mo4 O12 Na1 131.9(4) . . ?
Mo5 O14 Mo8 116.5(3) . 2_565 ?
Mo5 O15 Mo6 108.5(3) . . ?
Mo5 O15 Mo7 110.6(3) . 2_565 ?
Mo6 O15 Mo7 104.8(3) . 2_565 ?
Mo5 O16 Mo7 107.9(3) . . ?
Mo5 O16 Mo6 109.6(3) . 2_565 ?
Mo7 O16 Mo6 104.2(3) . 2_565 ?
Mo5 O17 Na1 125.9(3) . . ?
Mo5 O18 Mo6 92.0(2) . . ?
Mo5 O18 Mo5 104.7(2) . 2_565 ?
Mo6 O18 Mo5 98.6(2) . 2_565 ?
Mo5 O18 Mo7 92.4(2) . . ?
Mo6 O18 Mo7 161.5(3) . . ?
Mo5 O18 Mo7 97.5(2) 2_565 . ?
Mo5 O18 Mo8 163.4(3) . . ?
Mo6 O18 Mo8 85.84(19) . . ?
Mo5 O18 Mo8 91.93(19) 2_565 . ?
Mo7 O18 Mo8 84.77(19) . . ?
Mo7 O21 Na1 133.5(4) . . ?
Mo7 O22 Mo8 115.8(4) . . ?
Mo6 O23 Mo8 115.5(4) . . ?
Mo6 O24 Na1 133.6(4) . . ?
Mo8 O25 Na1 129.0(4) . . ?
C7 O27 C6 127.4(18) . . ?
C17 O29 C16 116.2(8) . . ?
C27 O31 C26 115.3(8) . . ?
C1 N1 C3 109.7(12) . . ?
C1 N1 C5 134.0(14) . . ?
C3 N1 C5 115.9(14) . . ?
C2 N2 C1 111.7(13) . . ?
C2 N2 C4 119.2(16) . . ?
C1 N2 C4 127.1(14) . . ?
C11 N3 C13 109.1(9) . . ?
C11 N3 C15 124.8(9) . . ?
C13 N3 C15 125.6(9) . . ?
C11 N4 C12 108.4(9) . . ?
C11 N4 C14 125.7(10) . . ?
C12 N4 C14 125.7(10) . . ?
C21 N5 C23 107.4(9) . . ?
C21 N5 C25 126.1(9) . . ?
C23 N5 C25 126.5(9) . . ?
C21 N6 C22 108.0(9) . . ?
C21 N6 C24 126.6(9) . . ?
C22 N6 C24 125.3(9) . . ?
N2 C1 N1 105.8(12) . . ?
N2 C1 H1 127.1 . . ?
N1 C1 H1 127.1 . . ?
N2 C2 C3 108.4(12) . . ?
N2 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
N1 C3 C2 104.5(13) . . ?
N1 C3 H3 127.8 . . ?
C2 C3 H3 127.8 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 104.8(13) . . ?
N1 C5 H5A 110.8 . . ?
C6 C5 H5A 110.8 . . ?
N1 C5 H5B 110.8 . . ?
C6 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
C5 C6 O27 108.9(14) . . ?
C5 C6 H6A 109.9 . . ?
O27 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
O27 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O28 C7 O27 124(3) . . ?
O28 C7 C8 122(3) . . ?
O27 C7 C8 114.3(19) . . ?
C9 C8 C10 123(3) . . ?
C9 C8 C7 119(2) . . ?
C10 C8 C7 117(2) . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 N4 109.0(9) . . ?
N3 C11 H11 125.5 . . ?
N4 C11 H11 125.5 . . ?
N4 C12 C13 108.6(9) . . ?
N4 C12 H12 125.7 . . ?
C13 C12 H12 125.7 . . ?
C12 C13 N3 104.8(9) . . ?
C12 C13 H13 127.6 . . ?
N3 C13 H13 127.6 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 110.7(8) . . ?
N3 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O29 C16 C15 105.2(8) . . ?
O29 C16 H16A 110.7 . . ?
C15 C16 H16A 110.7 . . ?
O29 C16 H16B 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
O30 C17 O29 121.4(10) . . ?
O30 C17 C18 126.8(11) . . ?
O29 C17 C18 111.7(9) . . ?
C19 C18 C17 116.1(11) . . ?
C19 C18 C20 123.9(11) . . ?
C17 C18 C20 120.1(10) . . ?
C18 C19 H19A 120.0 . . ?
C18 C19 H19B 120.0 . . ?
H19A C19 H19B 120.0 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 N5 109.3(9) . . ?
N6 C21 H21 125.3 . . ?
N5 C21 H21 125.3 . . ?
C23 C22 N6 107.9(10) . . ?
C23 C22 H22 126.1 . . ?
N6 C22 H22 126.1 . . ?
C22 C23 N5 107.3(10) . . ?
C22 C23 H23 126.3 . . ?
N5 C23 H23 126.3 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 111.7(8) . . ?
N5 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N5 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
O31 C26 C25 107.1(8) . . ?
O31 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
O31 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
O32 C27 O31 122.8(10) . . ?
O32 C27 C28 126.3(12) . . ?
O31 C27 C28 110.9(10) . . ?
C29 C28 C30 123.5(13) . . ?
C29 C28 C27 117.8(13) . . ?
C30 C28 C27 118.6(12) . . ?
C28 C29 H29A 120.0 . . ?
C28 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Mo1 O1 Mo4 179.5(3) . . . 2_676 ?
O2 Mo1 O1 Mo4 -78.0(3) . . . 2_676 ?
O3 Mo1 O1 Mo4 75.8(3) . . . 2_676 ?
O5 Mo1 O1 Mo4 0.6(9) . . . 2_676 ?
O5 Mo1 O1 Mo4 -1.2(3) 2_676 . . 2_676 ?
Mo2 Mo1 O1 Mo4 76.1(4) . . . 2_676 ?
Mo3 Mo1 O1 Mo4 -78.1(4) . . . 2_676 ?
O1 Mo1 O4 Na1 -179.1(4) . . . . ?
O2 Mo1 O4 Na1 81.2(4) . . . . ?
O3 Mo1 O4 Na1 -79.3(4) . . . . ?
O5 Mo1 O4 Na1 0.4(4) . . . . ?
Mo2 Mo1 O4 Na1 -44.6(3) . . . . ?
Mo3 Mo1 O4 Na1 46.9(3) . . . . ?
O7 Mo2 O8 Na1 -173.3(4) . . . . ?
O9 Mo2 O8 Na1 -66.8(4) . . . . ?
O3 Mo2 O8 Na1 85.8(4) . . . . ?
O5 Mo2 O8 Na1 11.4(4) . . . . ?
O2 Mo2 O8 Na1 43.8(11) 2_676 . . . ?
Mo1 Mo2 O8 Na1 52.0(4) . . . . ?
O8 Mo2 O9 Mo4 69.1(4) . . . . ?
O7 Mo2 O9 Mo4 178.1(3) . . . . ?
O3 Mo2 O9 Mo4 -54.8(6) . . . . ?
O5 Mo2 O9 Mo4 -22.4(3) . . . . ?
O2 Mo2 O9 Mo4 -95.0(3) 2_676 . . . ?
Mo1 Mo2 O9 Mo4 -21.5(4) . . . . ?
O6 Mo3 O11 Na1 176.3(5) . . . . ?
O10 Mo3 O11 Na1 70.1(5) . . . . ?
O2 Mo3 O11 Na1 -80.8(5) . . . . ?
O3 Mo3 O11 Na1 -25.8(11) 2_676 . . . ?
O5 Mo3 O11 Na1 -7.4(5) . . . . ?
Mo1 Mo3 O11 Na1 -48.5(4) . . . . ?
O13 Mo4 O12 Na1 178.7(5) . . . . ?
O10 Mo4 O12 Na1 -76.1(5) . . . . ?
O9 Mo4 O12 Na1 71.9(5) . . . . ?
O1 Mo4 O12 Na1 -1.4(13) 2_676 . . . ?
O5 Mo4 O12 Na1 -1.1(5) . . . . ?
O17 Mo5 O14 Mo8 -179.5(5) . . . 2_565 ?
O15 Mo5 O14 Mo8 75.2(5) . . . 2_565 ?
O16 Mo5 O14 Mo8 -78.3(5) . . . 2_565 ?
O18 Mo5 O14 Mo8 -3.9(14) . . . 2_565 ?
O18 Mo5 O14 Mo8 -1.7(5) 2_565 . . 2_565 ?
Mo6 Mo5 O14 Mo8 75.7(6) . . . 2_565 ?
Mo7 Mo5 O14 Mo8 -78.9(7) . . . 2_565 ?
O14 Mo5 O17 Na1 -177.9(5) . . . . ?
O15 Mo5 O17 Na1 -76.3(5) . . . . ?
O16 Mo5 O17 Na1 84.1(4) . . . . ?
O18 Mo5 O17 Na1 3.8(4) . . . . ?
Mo6 Mo5 O17 Na1 -41.9(4) . . . . ?
Mo7 Mo5 O17 Na1 49.2(4) . . . . ?
O20 Mo7 O21 Na1 175.5(8) . . . . ?
O22 Mo7 O21 Na1 67.8(8) . . . . ?
O16 Mo7 O21 Na1 -83.4(7) . . . . ?
O15 Mo7 O21 Na1 -34.3(17) 2_565 . . . ?
O18 Mo7 O21 Na1 -10.2(7) . . . . ?
Mo5 Mo7 O21 Na1 -50.7(7) . . . . ?
O20 Mo7 O22 Mo8 -173.9(5) . . . . ?
O21 Mo7 O22 Mo8 -64.3(5) . . . . ?
O16 Mo7 O22 Mo8 56.2(7) . . . . ?
O15 Mo7 O22 Mo8 95.0(5) 2_565 . . . ?
O18 Mo7 O22 Mo8 23.3(4) . . . . ?
Mo5 Mo7 O22 Mo8 23.2(5) . . . . ?
O19 Mo6 O23 Mo8 175.6(4) . . . . ?
O24 Mo6 O23 Mo8 67.3(5) . . . . ?
O15 Mo6 O23 Mo8 -56.6(9) . . . . ?
O18 Mo6 O23 Mo8 -22.3(4) . . . . ?
O16 Mo6 O23 Mo8 -94.7(4) 2_565 . . . ?
Mo5 Mo6 O23 Mo8 -22.0(5) . . . . ?
O19 Mo6 O24 Na1 -175.0(7) . . . . ?
O23 Mo6 O24 Na1 -71.0(6) . . . . ?
O15 Mo6 O24 Na1 82.3(5) . . . . ?
O18 Mo6 O24 Na1 8.9(5) . . . . ?
O16 Mo6 O24 Na1 32.3(14) 2_565 . . . ?
Mo5 Mo6 O24 Na1 50.0(5) . . . . ?
O26 Mo8 O25 Na1 178.5(10) . . . . ?
O22 Mo8 O25 Na1 -74.9(8) . . . . ?
O23 Mo8 O25 Na1 73.4(8) . . . . ?
O14 Mo8 O25 Na1 5(2) 2_565 . . . ?
O18 Mo8 O25 Na1 0.2(8) . . . . ?
C2 N2 C1 N1 -1.3(17) . . . . ?
C4 N2 C1 N1 -165(2) . . . . ?
C3 N1 C1 N2 1.6(17) . . . . ?
C5 N1 C1 N2 173.1(16) . . . . ?
C1 N2 C2 C3 0.5(18) . . . . ?
C4 N2 C2 C3 165(2) . . . . ?
C1 N1 C3 C2 -1.3(18) . . . . ?
C5 N1 C3 C2 -174.5(13) . . . . ?
N2 C2 C3 N1 0.5(18) . . . . ?
C1 N1 C5 C6 88.1(19) . . . . ?
C3 N1 C5 C6 -100.8(17) . . . . ?
N1 C5 C6 O27 67.7(18) . . . . ?
C7 O27 C6 C5 -148.7(17) . . . . ?
C6 O27 C7 O28 9(3) . . . . ?
C6 O27 C7 C8 -174.8(13) . . . . ?
O28 C7 C8 C9 6(3) . . . . ?
O27 C7 C8 C9 -170.7(17) . . . . ?
O28 C7 C8 C10 -173.6(18) . . . . ?
O27 C7 C8 C10 10(2) . . . . ?
C13 N3 C11 N4 -1.6(11) . . . . ?
C15 N3 C11 N4 -174.0(9) . . . . ?
C12 N4 C11 N3 1.7(12) . . . . ?
C14 N4 C11 N3 178.3(9) . . . . ?
C11 N4 C12 C13 -1.2(13) . . . . ?
C14 N4 C12 C13 -177.8(10) . . . . ?
N4 C12 C13 N3 0.2(12) . . . . ?
C11 N3 C13 C12 0.8(11) . . . . ?
C15 N3 C13 C12 173.2(9) . . . . ?
C11 N3 C15 C16 83.9(12) . . . . ?
C13 N3 C15 C16 -87.3(12) . . . . ?
C17 O29 C16 C15 166.8(8) . . . . ?
N3 C15 C16 O29 -62.4(10) . . . . ?
C16 O29 C17 O30 0.7(15) . . . . ?
C16 O29 C17 C18 -179.2(8) . . . . ?
O30 C17 C18 C19 4.2(18) . . . . ?
O29 C17 C18 C19 -175.9(10) . . . . ?
O30 C17 C18 C20 -176.6(11) . . . . ?
O29 C17 C18 C20 3.3(14) . . . . ?
C22 N6 C21 N5 -1.7(13) . . . . ?
C24 N6 C21 N5 -178.6(10) . . . . ?
C23 N5 C21 N6 2.1(13) . . . . ?
C25 N5 C21 N6 -176.7(9) . . . . ?
C21 N6 C22 C23 0.6(14) . . . . ?
C24 N6 C22 C23 177.6(12) . . . . ?
N6 C22 C23 N5 0.6(15) . . . . ?
C21 N5 C23 C22 -1.7(15) . . . . ?
C25 N5 C23 C22 177.1(10) . . . . ?
C21 N5 C25 C26 -79.2(12) . . . . ?
C23 N5 C25 C26 102.3(12) . . . . ?
C27 O31 C26 C25 -169.6(9) . . . . ?
N5 C25 C26 O31 -66.1(10) . . . . ?
C26 O31 C27 O32 1.2(16) . . . . ?
C26 O31 C27 C28 -176.1(9) . . . . ?
O32 C27 C28 C29 0(2) . . . . ?
O31 C27 C28 C29 177.1(12) . . . . ?
O32 C27 C28 C30 177.6(13) . . . . ?
O31 C27 C28 C30 -5.2(16) . . . . ?

# start Validation Reply Form
_vrf_PLAT971_ALERT_2_A_150210    
;
PROBLEM: Check Calcd Resid. Dens. 0.40A From Mo8 3.80 eA-3
RESPONSE: There is no twin law detected for this structure.  The chemical 
components including molecular structures are supported by infrared spectra 
and CHN elemental analysis.  Therefore, all atoms are assigned accurately 
and no model error is included.  The larger residual density and atomic 
displacement parameters are observed only near the ab plane of the unit 
cell.  A kind of molecular misfit may occur around the ab plane at the 
measured temperature, which might be a reason of the large residual density 
around one metal atom.
;
_150210                          
;
PROBLEM: Check Calcd Resid. Dens. 1.02A From Mo8 -3.72 eA-3
RESPONSE: There is no twin law detected for this structure.  The chemical 
components including molecular structures are supported by infrared spectra 
and CHN elemental analysis.  Therefore, all atoms are assigned accurately 
and no model error is included.  The larger residual density and atomic 
displacement parameters are observed only near the ab plane of the unit 
cell.  A kind of molecular misfit may occur around the ab plane at the 
measured temperature, which might be a reason of the large residual density 
around one metal atom.
;
# end Validation Reply Form

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


