# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2061390'
loop_
_audit_author_name
_audit_author_address
'Robert Jankowski'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

_audit_creation_date             2020-12-09T21:23:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C44 H54 Mo3 N34 Nd4 O27, 9(H2 O)'
_chemical_formula_sum            'C44 H72 Mo3 N34 Nd4 O36'
_chemical_formula_weight         2518.13
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   47.022(2)
_cell_length_b                   9.0142(4)
_cell_length_c                   9.7443(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.4000(10)
_cell_angle_gamma                90
_cell_volume                     4062.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7666
_cell_measurement_theta_min      2.617
_cell_measurement_theta_max      25.68
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2456

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.887

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_number            21644
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.617
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_coverage         0.872
_reflns_number_total             7666
_reflns_number_gt                7099
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0126P)²+36.5844P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7666
_refine_ls_number_parameters     681
_refine_ls_number_restraints     239
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2841 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(8)
_refine_diff_density_max         1.333
_refine_diff_density_min         -2.687
_refine_diff_density_rms         0.19

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Nd1 Nd 0.20509(2) 0.45071(7) 0.20030(5) 0.00467(13) Uani 1 1 d . . . . .
Nd2 Nd 0.43364(2) 0.75623(8) 0.58405(8) 0.01984(19) Uani 1 1 d D . . . .
Mo1 Mo 0.32322(2) 0.45139(13) 0.49165(8) 0.00457(19) Uani 1 1 d . . . . .
Mo2 Mo 0.5 1.14834(17) 1 0.0143(4) Uani 1 2 d S T P . .
O3 O 0.1702(2) 0.2617(13) 0.0729(9) 0.018(2) Uani 1 1 d D . . . .
O5 O 0.23596(17) 0.2459(12) 0.1472(9) 0.0115(19) Uani 1 1 d . U . . .
O2S O 0.34323(17) 0.9472(13) 0.4166(8) 0.0163(17) Uani 1 1 d D . . . .
O6 O 0.2375(2) -0.3478(12) 0.1485(10) 0.014(2) Uani 1 1 d . U . . .
O2 O 0.15715(16) 0.4479(14) 0.2878(8) 0.0182(18) Uani 1 1 d D . . . .
O4 O 0.20419(16) 0.4504(12) -0.0595(7) 0.0108(16) Uani 1 1 d D U . . .
O7 O 0.40202(19) 0.9643(13) 0.4969(10) 0.027(2) Uani 1 1 d D . . . .
C12 C 0.2479(3) -0.1250(16) 0.2673(15) 0.011(3) Uani 1 1 d . . . . .
H12 H 0.256251 -0.177242 0.349423 0.013 Uiso 1 1 calc R U . . .
N9 N 0.2355(2) 0.1011(12) 0.1525(11) 0.006(2) Uani 1 1 d . U . . .
N1 N 0.25275(19) 0.4498(15) 0.3742(9) 0.0083(18) Uani 1 1 d . U . . .
O3S O 0.3945(2) 1.0748(14) 0.8546(11) 0.040(3) Uani 1 1 d D . . . .
N10 N 0.2365(2) -0.2032(12) 0.1514(11) 0.008(3) Uani 1 1 d . U . . .
N4 N 0.2974(2) 0.1545(14) 0.6209(11) 0.012(2) Uani 1 1 d . . . . .
C9 C 0.2233(3) 0.0242(15) 0.0370(14) 0.010(3) Uani 1 1 d D U . . .
H9 H 0.214137 0.075662 -0.044078 0.012 Uiso 1 1 calc R U . . .
C1 C 0.2773(2) 0.4514(19) 0.4181(10) 0.005(2) Uani 1 1 d . U . . .
C10 C 0.2243(3) -0.1267(15) 0.0373(15) 0.010(3) Uani 1 1 d . U . . .
H10 H 0.216119 -0.179285 -0.044862 0.012 Uiso 1 1 calc R U . . .
C4 C 0.3061(3) 0.2582(17) 0.5732(13) 0.008(3) Uani 1 1 d . U . . .
C8 C 0.3621(3) 0.3164(15) 0.5192(14) 0.012(3) Uani 1 1 d . . . . .
O1 O 0.1722(2) 0.6512(12) 0.0791(9) 0.016(2) Uani 1 1 d D . . . .
O12 O 0.3774(2) 0.1529(12) 0.1223(10) 0.027(2) Uani 1 1 d D . . . .
N7 N 0.3144(2) 0.2033(11) 0.2365(11) 0.009(3) Uani 1 1 d . U . . .
N12 N 0.3894(2) 0.2733(13) 0.1849(10) 0.015(2) Uani 1 1 d . U . . .
C3 C 0.3059(3) 0.6457(16) 0.5734(13) 0.007(3) Uani 1 1 d . . . . .
N3 N 0.2976(2) 0.7501(15) 0.6186(11) 0.012(2) Uani 1 1 d . . . . .
O8 O 0.4133(3) 0.7958(12) 0.7945(11) 0.041(3) Uani 1 1 d D . . . .
C6 C 0.3180(3) 0.6008(13) 0.3147(13) 0.004(3) Uani 1 1 d . U . . .
N8 N 0.3840(2) 0.2539(18) 0.5385(13) 0.022(3) Uani 1 1 d . . . . .
O4S O 0.5 1.1291(14) 0.5 0.015(3) Uani 1 2 d DS T P . .
N2 N 0.3810(3) 0.6636(14) 0.5285(13) 0.017(3) Uani 1 1 d . . . . .
O10 O 0.4618(2) 0.8937(11) 0.4383(10) 0.028(3) Uani 1 1 d D . . . .
N6 N 0.3149(3) 0.6942(12) 0.2312(12) 0.015(3) Uani 1 1 d . U . . .
O9 O 0.4314(2) 0.4777(10) 0.6197(9) 0.023(2) Uani 1 1 d D U . . .
O1S O 0.3998(2) 0.5659(12) 0.9355(10) 0.031(3) Uani 1 1 d D U . . .
C5 C 0.3362(2) 0.4550(18) 0.7145(11) 0.011(2) Uani 1 1 d . U . . .
N5 N 0.3424(3) 0.4540(18) 0.8340(10) 0.027(3) Uani 1 1 d . . . . .
O11 O 0.4269(2) 0.6494(11) 0.3512(9) 0.024(2) Uani 1 1 d . . . . .
C7 C 0.3177(3) 0.2951(15) 0.3183(15) 0.013(3) Uani 1 1 d . U . . .
N15 N 0.4618(3) 0.962(2) 0.7360(13) 0.045(4) Uani 1 1 d . . . . .
N11 N 0.4145(3) 0.5266(12) 0.2995(11) 0.017(3) Uani 1 1 d . U . . .
C21 C 0.4746(3) 1.0234(16) 0.8294(15) 0.024(3) Uani 1 1 d . U . . .
C11 C 0.2478(3) 0.0265(15) 0.2697(14) 0.009(3) Uani 1 1 d . U . . .
H11 H 0.256064 0.078858 0.351744 0.011 Uiso 1 1 calc R U . . .
N16 N 0.4528(3) 0.959(2) 1.1453(14) 0.045(4) Uani 1 1 d . . . . .
C2 C 0.3605(3) 0.5952(15) 0.5173(15) 0.012(3) Uani 1 1 d . . . . .
O5S O 0.3807(3) -0.1535(13) 0.1129(13) 0.047(3) Uani 1 1 d D U . . .
C24 C 0.5399(3) 1.2704(17) 1.0512(13) 0.022(3) Uani 1 1 d . . . . .
N18 N 0.5617(3) 1.3327(14) 1.0810(14) 0.033(3) Uani 1 1 d . . . . .
C14 C 0.3736(3) 0.3984(13) 0.1800(13) 0.011(3) Uani 1 1 d . . . . .
H14 H 0.353807 0.398664 0.135951 0.013 Uiso 1 1 calc R U . . .
N17 N 0.4965(3) 1.3553(15) 1.2792(13) 0.035(3) Uani 1 1 d . U . . .
C23 C 0.4971(3) 1.2857(15) 1.1783(14) 0.020(3) Uani 1 1 d . U . . .
C15 C 0.4298(3) 0.3996(17) 0.3051(16) 0.027(4) Uani 1 1 d . . . . .
H15 H 0.449467 0.397992 0.350561 0.033 Uiso 1 1 calc DR U . . .
C16 C 0.4171(3) 0.2730(18) 0.2453(15) 0.026(3) Uani 1 1 d . . . . .
H16 H 0.428137 0.184499 0.246976 0.031 Uiso 1 1 calc R U . . .
O15 O 0.4795(4) 0.6780(19) 0.6735(19) 0.020(5) Uani 0.5 1 d . . P A 1
O14 O 0.4843(4) 0.635(2) 0.5708(19) 0.019(4) Uani 0.5 1 d D U P A 2
C13 C 0.3863(3) 0.5251(16) 0.2396(13) 0.020(3) Uani 1 1 d . . . . .
H13 H 0.375191 0.613154 0.238641 0.024 Uiso 1 1 calc R U . . .
C22 C 0.4691(4) 1.0199(16) 1.0929(16) 0.026(4) Uani 1 1 d . . . . .
O13 O 0.4576(4) 0.621(2) 0.815(2) 0.025(5) Uani 0.5 1 d . U P A .
N14 N 0.4939(5) 0.672(2) 0.798(2) 0.016(5) Uani 0.5 1 d . . P . .
C19 C 0.5225(5) 0.654(3) 0.821(2) 0.010(5) Uani 0.5 1 d D U P A .
C20 C 0.5391(5) 0.641(3) 0.946(3) 0.012(5) Uani 0.5 1 d D U P . .
C18 C 0.4979(6) 0.671(3) 1.045(2) 0.017(6) Uani 0.5 1 d D U P . .
N13 N 0.4732(6) 0.650(3) 0.942(3) 0.017(6) Uani 0.5 1 d . U P A .
C17 C 0.4816(6) 0.674(3) 0.911(3) 0.013(7) Uani 0.5 1 d D U P A .
H2A H 0.1380(5) 0.455(17) 0.265(9) 0.015 Uiso 1 1 d D U . . .
H2B H 0.1620(18) 0.478(13) 0.376(5) 0.015 Uiso 1 1 d D U . . .
H1B H 0.1576(18) 0.589(11) 0.051(11) 0.015 Uiso 1 1 d D U . . .
H1A H 0.168(2) 0.700(11) 0.153(8) 0.015 Uiso 1 1 d D U . . .
H4A H 0.202(2) 0.542(5) -0.093(12) 0.015 Uiso 1 1 d D U . . .
H4B H 0.1882(14) 0.401(9) -0.097(10) 0.015 Uiso 1 1 d D U . . .
H3A H 0.1702(13) 0.164(4) 0.085(10) 0.015 Uiso 1 1 d D U . . .
H3B H 0.1545(11) 0.284(10) 0.009(8) 0.015 Uiso 1 1 d D U . . .
H2D H 0.336(2) 1.027(8) 0.368(12) 0.015 Uiso 1 1 d D U . . .
H2C H 0.331(2) 0.874(8) 0.392(12) 0.015 Uiso 1 1 d D U . . .
H7A H 0.3832(9) 0.941(13) 0.476(12) 0.015 Uiso 1 1 d D U . . .
H7B H 0.403(2) 1.050(8) 0.543(12) 0.015 Uiso 1 1 d D U . . .
H10A H 0.4767(19) 0.956(12) 0.460(9) 0.015 Uiso 1 1 d D U . . .
H10B H 0.458(2) 0.890(13) 0.346(3) 0.015 Uiso 1 1 d D U . . .
H9B H 0.425(3) 0.386(7) 0.592(8) 0.015 Uiso 1 1 d D U . . .
H9A H 0.430(3) 0.481(4) 0.711(4) 0.015 Uiso 1 1 d D U . . .
H8A H 0.402(2) 0.728(8) 0.826(12) 0.015 Uiso 1 1 d D U . . .
H8B H 0.405(2) 0.884(6) 0.808(14) 0.015 Uiso 1 1 d D U . . .
H3C H 0.406(2) 1.148(11) 0.834(10) 0.015 Uiso 1 1 d D U . . .
H3D H 0.397(3) 1.071(13) 0.949(3) 0.015 Uiso 1 1 d D U . . .
H14A H 0.5 0.635(19) 0.5 0.015 Uiso 1 2 d DS U P . .
H14B H 0.485(3) 0.527(4) 0.574(9) 0.015 Uiso 0.5 1 d D U P . .
H19 H 0.535(4) 0.68(2) 0.757(14) 0.015 Uiso 0.5 1 d D U P . .
H20 H 0.5585(12) 0.63(3) 0.95(2) 0.015 Uiso 0.5 1 d D U P . .
H18 H 0.486(4) 0.66(3) 1.112(16) 0.015 Uiso 0.5 1 d D U P . .
H17 H 0.4631(13) 0.71(2) 0.89(3) 0.015 Uiso 0.5 1 d D U P . .
H5A H 0.3981(14) -0.146(4) 0.089(13) 0.015 Uiso 1 1 d D U . . .
H5B H 0.3767(16) -0.060(3) 0.142(9) 0.015 Uiso 1 1 d D U . . .
H1C H 0.400(2) 0.562(13) 1.026(3) 0.015 Uiso 1 1 d D U . . .
H1D H 0.3842(17) 0.517(12) 0.891(9) 0.015 Uiso 1 1 d D U . . .
H4D H 0.5194(7) 1.13(2) 0.52(3) 0.015 Uiso 0.5 1 d D U P . .
H4C H 0.495(4) 1.204(17) 0.55(2) 0.015 Uiso 0.5 1 d D U P . .



#----------------------------------------------------------------------------#
#                   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
Nd1 O5 2.461(10) . ?
Nd1 O6 2.480(10) 1_565 ?
Nd1 O4 2.524(7) . ?
Nd1 O1 2.528(10) . ?
Nd1 O3 2.528(10) . ?
Nd1 N3 2.546(12) 4_546 ?
Nd1 N4 2.549(12) 4_556 ?
Nd1 O2 2.550(8) . ?
Nd1 N1 2.554(9) . ?
Nd2 O15 2.29(2) . ?
Nd2 O11 2.433(9) . ?
Nd2 O8 2.440(11) . ?
Nd2 O10 2.445(10) . ?
Nd2 O7 2.448(11) . ?
Nd2 O9 2.539(9) . ?
Nd2 N2 2.574(12) . ?
Nd2 N15 2.582(14) . ?
Nd2 O13 2.629(19) . ?
Nd2 O14 2.643(17) . ?
Mo1 C4 2.131(15) . ?
Mo1 C3 2.145(14) . ?
Mo1 C5 2.147(10) . ?
Mo1 C1 2.151(10) . ?
Mo1 C2 2.159(14) . ?
Mo1 C6 2.167(13) . ?
Mo1 C8 2.173(15) . ?
Mo1 C7 2.179(14) . ?
Mo2 C24 2.155(16) 2_657 ?
Mo2 C24 2.155(16) . ?
Mo2 C23 2.158(14) . ?
Mo2 C23 2.158(14) 2_657 ?
Mo2 C21 2.177(14) . ?
Mo2 C21 2.177(14) 2_657 ?
Mo2 C22 2.179(15) . ?
Mo2 C22 2.179(15) 2_657 ?
O3 H3A 0.89(3) . ?
O3 H3B 0.90(3) . ?
O5 N9 1.306(15) . ?
O2S H2D 0.896(15) . ?
O2S H2C 0.896(15) . ?
O6 N10 1.304(15) . ?
O2 H2A 0.889(15) . ?
O2 H2B 0.887(15) . ?
O4 H4A 0.89(3) . ?
O4 H4B 0.90(3) . ?
O7 H7A 0.90(3) . ?
O7 H7B 0.89(3) . ?
C12 N10 1.357(17) . ?
C12 C11 1.366(14) . ?
C12 H12 0.95 . ?
N9 C9 1.357(16) . ?
N9 C11 1.360(17) . ?
N1 C1 1.155(13) . ?
O3S H3C 0.89(3) . ?
O3S H3D 0.90(3) . ?
N10 C10 1.346(17) . ?
N4 C4 1.152(18) . ?
C9 C10 1.361(14) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C8 N8 1.156(18) . ?
O1 H1B 0.89(3) . ?
O1 H1A 0.90(3) . ?
O12 N12 1.321(14) . ?
N7 C7 1.140(16) . ?
N12 C16 1.329(17) . ?
N12 C14 1.348(16) . ?
C3 N3 1.137(18) . ?
O8 H8A 0.91(3) . ?
O8 H8B 0.91(3) . ?
C6 N6 1.162(16) . ?
O4S H4D 0.90(3) . ?
O4S H4C 0.90(3) . ?
O4S H4D 0.90(3) 2_656 ?
O4S H4C 0.90(3) 2_656 ?
N2 C2 1.133(17) . ?
O10 H10A 0.90(3) . ?
O10 H10B 0.89(3) . ?
O9 H9B 0.91(3) . ?
O9 H9A 0.90(3) . ?
O1S H1C 0.88(3) . ?
O1S H1D 0.89(3) . ?
C5 N5 1.148(13) . ?
O11 N11 1.309(14) . ?
N15 C21 1.142(18) . ?
N11 C13 1.347(18) . ?
N11 C15 1.349(17) . ?
C11 H11 0.95 . ?
N16 C22 1.132(18) . ?
O5S H5A 0.89(3) . ?
O5S H5B 0.92(2) . ?
C24 N18 1.160(19) . ?
C14 C13 1.370(18) . ?
C14 H14 0.95 . ?
N17 C23 1.171(18) . ?
C15 C16 1.37(2) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
O15 N14 1.28(3) . ?
O14 H14A 1.098(15) . ?
O14 H14B 0.98(3) . ?
C13 H13 0.95 . ?
O13 N13 1.34(3) . ?
O13 C17 1.41(3) . ?
O13 N14 1.80(3) . ?
O13 H17 1.1(2) . ?
N14 C19 1.33(3) . ?
N14 C17 1.34(4) . ?
N14 C18 1.51(3) 2_657 ?
N14 N13 1.85(3) . ?
N14 H18 1.2(2) 2_657 ?
C19 C20 1.33(3) . ?
C19 C18 1.77(3) 2_657 ?
C19 H19 0.95(3) . ?
C19 H18 0.84(4) 2_657 ?
C20 N13 1.33(4) 2_657 ?
C20 C18 1.78(3) 2_657 ?
C20 C17 1.86(4) 2_657 ?
C20 H20 0.92(3) . ?
C20 H18 1.2(2) 2_657 ?
C18 C18 0.92(4) 2_657 ?
C18 C17 0.98(3) 2_657 ?
C18 N13 1.35(4) 2_657 ?
C18 C17 1.38(4) . ?
C18 N13 1.40(4) . ?
C18 H18 0.93(3) . ?
N13 C17 0.58(3) . ?
N13 H17 0.86(13) . ?
C17 H17 0.92(3) . ?

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
O5 Nd1 O6 95.7(2) . 1_565 ?
O5 Nd1 O4 72.1(3) . . ?
O6 Nd1 O4 72.3(3) 1_565 . ?
O5 Nd1 O1 140.6(3) . . ?
O6 Nd1 O1 74.2(3) 1_565 . ?
O4 Nd1 O1 68.5(3) . . ?
O5 Nd1 O3 75.3(3) . . ?
O6 Nd1 O3 139.5(3) 1_565 . ?
O4 Nd1 O3 67.3(3) . . ?
O1 Nd1 O3 88.0(3) . . ?
O5 Nd1 N3 73.6(3) . 4_546 ?
O6 Nd1 N3 140.4(3) 1_565 4_546 ?
O4 Nd1 N3 134.5(4) . 4_546 ?
O1 Nd1 N3 136.8(3) . 4_546 ?
O3 Nd1 N3 75.7(3) . 4_546 ?
O5 Nd1 N4 141.8(3) . 4_556 ?
O6 Nd1 N4 73.6(3) 1_565 4_556 ?
O4 Nd1 N4 133.8(4) . 4_556 ?
O1 Nd1 N4 72.8(3) . 4_556 ?
O3 Nd1 N4 135.7(3) . 4_556 ?
N3 Nd1 N4 91.4(3) 4_546 4_556 ?
O5 Nd1 O2 130.8(3) . . ?
O6 Nd1 O2 133.5(4) 1_565 . ?
O4 Nd1 O2 118.7(2) . . ?
O1 Nd1 O2 70.2(3) . . ?
O3 Nd1 O2 67.9(3) . . ?
N3 Nd1 O2 66.6(3) 4_546 . ?
N4 Nd1 O2 68.0(3) 4_556 . ?
O5 Nd1 N1 69.9(3) . . ?
O6 Nd1 N1 68.9(3) 1_565 . ?
O4 Nd1 N1 121.3(2) . . ?
O1 Nd1 N1 134.5(4) . . ?
O3 Nd1 N1 137.5(4) . . ?
N3 Nd1 N1 71.7(3) 4_546 . ?
N4 Nd1 N1 72.1(4) 4_556 . ?
O2 Nd1 N1 120.1(3) . . ?
O15 Nd2 O11 100.9(5) . . ?
O15 Nd2 O8 102.1(6) . . ?
O11 Nd2 O8 146.8(3) . . ?
O15 Nd2 O10 78.8(5) . . ?
O11 Nd2 O10 69.6(3) . . ?
O8 Nd2 O10 138.5(4) . . ?
O15 Nd2 O7 147.2(5) . . ?
O11 Nd2 O7 90.6(3) . . ?
O8 Nd2 O7 82.8(4) . . ?
O10 Nd2 O7 76.6(3) . . ?
O15 Nd2 O9 72.7(5) . . ?
O11 Nd2 O9 74.6(3) . . ?
O8 Nd2 O9 89.8(3) . . ?
O10 Nd2 O9 128.4(3) . . ?
O7 Nd2 O9 140.1(3) . . ?
O15 Nd2 N2 141.7(5) . . ?
O11 Nd2 N2 73.6(3) . . ?
O8 Nd2 N2 73.6(4) . . ?
O10 Nd2 N2 130.0(4) . . ?
O7 Nd2 N2 71.1(4) . . ?
O9 Nd2 N2 69.2(4) . . ?
O15 Nd2 N15 69.6(6) . . ?
O11 Nd2 N15 141.8(3) . . ?
O8 Nd2 N15 69.6(4) . . ?
O10 Nd2 N15 72.2(4) . . ?
O7 Nd2 N15 82.3(5) . . ?
O9 Nd2 N15 131.3(5) . . ?
N2 Nd2 N15 136.6(4) . . ?
O15 Nd2 O13 45.6(6) . . ?
O11 Nd2 O13 125.3(5) . . ?
O8 Nd2 O13 61.4(5) . . ?
O10 Nd2 O13 122.6(5) . . ?
O7 Nd2 O13 142.5(5) . . ?
O9 Nd2 O13 56.3(5) . . ?
N2 Nd2 O13 106.1(5) . . ?
N15 Nd2 O13 75.3(6) . . ?
O11 Nd2 O14 76.0(5) . . ?
O8 Nd2 O14 126.4(5) . . ?
O10 Nd2 O14 66.1(5) . . ?
O7 Nd2 O14 142.7(4) . . ?
O9 Nd2 O14 70.1(5) . . ?
N2 Nd2 O14 134.1(5) . . ?
N15 Nd2 O14 87.2(6) . . ?
O13 Nd2 O14 66.3(6) . . ?
C4 Mo1 C3 109.5(4) . . ?
C4 Mo1 C5 72.1(5) . . ?
C3 Mo1 C5 70.7(5) . . ?
C4 Mo1 C1 72.6(5) . . ?
C3 Mo1 C1 72.4(5) . . ?
C5 Mo1 C1 114.9(4) . . ?
C4 Mo1 C2 143.2(5) . . ?
C3 Mo1 C2 79.8(5) . . ?
C5 Mo1 C2 78.3(5) . . ?
C1 Mo1 C2 141.7(6) . . ?
C4 Mo1 C6 144.0(5) . . ?
C3 Mo1 C6 78.0(5) . . ?
C5 Mo1 C6 140.0(5) . . ?
C1 Mo1 C6 76.9(5) . . ?
C2 Mo1 C6 72.0(5) . . ?
C4 Mo1 C8 82.1(5) . . ?
C3 Mo1 C8 141.2(5) . . ?
C5 Mo1 C8 78.7(5) . . ?
C1 Mo1 C8 144.5(6) . . ?
C2 Mo1 C8 71.0(4) . . ?
C6 Mo1 C8 114.7(5) . . ?
C4 Mo1 C7 76.2(5) . . ?
C3 Mo1 C7 144.7(5) . . ?
C5 Mo1 C7 140.0(5) . . ?
C1 Mo1 C7 76.8(5) . . ?
C2 Mo1 C7 117.2(5) . . ?
C6 Mo1 C7 78.7(4) . . ?
C8 Mo1 C7 73.3(5) . . ?
C24 Mo2 C24 118.6(8) 2_657 . ?
C24 Mo2 C23 73.4(5) 2_657 . ?
C24 Mo2 C23 72.5(5) . . ?
C24 Mo2 C23 72.5(5) 2_657 2_657 ?
C24 Mo2 C23 73.4(5) . 2_657 ?
C23 Mo2 C23 110.0(7) . 2_657 ?
C24 Mo2 C21 75.7(6) 2_657 . ?
C24 Mo2 C21 140.8(5) . . ?
C23 Mo2 C21 143.7(5) . . ?
C23 Mo2 C21 77.7(5) 2_657 . ?
C24 Mo2 C21 140.9(5) 2_657 2_657 ?
C24 Mo2 C21 75.7(6) . 2_657 ?
C23 Mo2 C21 77.7(5) . 2_657 ?
C23 Mo2 C21 143.7(5) 2_657 2_657 ?
C21 Mo2 C21 117.7(8) . 2_657 ?
C24 Mo2 C22 75.5(5) 2_657 . ?
C24 Mo2 C22 142.5(6) . . ?
C23 Mo2 C22 80.0(6) . . ?
C23 Mo2 C22 141.6(6) 2_657 . ?
C21 Mo2 C22 74.2(6) . . ?
C21 Mo2 C22 73.9(6) 2_657 . ?
C24 Mo2 C22 142.5(6) 2_657 2_657 ?
C24 Mo2 C22 75.5(5) . 2_657 ?
C23 Mo2 C22 141.6(6) . 2_657 ?
C23 Mo2 C22 80.0(6) 2_657 2_657 ?
C21 Mo2 C22 73.9(6) . 2_657 ?
C21 Mo2 C22 74.2(6) 2_657 2_657 ?
C22 Mo2 C22 115.8(7) . 2_657 ?
Nd1 O3 H3A 128(6) . . ?
Nd1 O3 H3B 125(6) . . ?
H3A O3 H3B 107(4) . . ?
N9 O5 Nd1 136.6(7) . . ?
H2D O2S H2C 106(2) . . ?
N10 O6 Nd1 134.6(8) . 1_545 ?
Nd1 O2 H2A 146(6) . . ?
Nd1 O2 H2B 103(6) . . ?
H2A O2 H2B 107(2) . . ?
Nd1 O4 H4A 111(8) . . ?
Nd1 O4 H4B 106(6) . . ?
H4A O4 H4B 107(4) . . ?
Nd2 O7 H7A 114(8) . . ?
Nd2 O7 H7B 121(8) . . ?
H7A O7 H7B 107(4) . . ?
N10 C12 C11 122.1(15) . . ?
N10 C12 H12 119 . . ?
C11 C12 H12 119 . . ?
O5 N9 C9 119.0(10) . . ?
O5 N9 C11 121.3(11) . . ?
C9 N9 C11 119.7(11) . . ?
C1 N1 Nd1 160.6(8) . . ?
H3C O3S H3D 105(4) . . ?
O6 N10 C10 120.4(11) . . ?
O6 N10 C12 121.8(11) . . ?
C10 N10 C12 117.8(12) . . ?
C4 N4 Nd1 157.6(10) . 4_546 ?
N9 C9 C10 120.0(14) . . ?
N9 C9 H9 120 . . ?
C10 C9 H9 120 . . ?
N1 C1 Mo1 177.6(10) . . ?
N10 C10 C9 121.6(15) . . ?
N10 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
N4 C4 Mo1 178.0(12) . . ?
N8 C8 Mo1 174.8(13) . . ?
Nd1 O1 H1B 94(9) . . ?
Nd1 O1 H1A 100(8) . . ?
H1B O1 H1A 106(4) . . ?
O12 N12 C16 120.4(12) . . ?
O12 N12 C14 118.9(11) . . ?
C16 N12 C14 120.6(12) . . ?
N3 C3 Mo1 177.7(11) . . ?
C3 N3 Nd1 156.9(10) . 4_556 ?
Nd2 O8 H8A 122(7) . . ?
Nd2 O8 H8B 120(8) . . ?
H8A O8 H8B 104(4) . . ?
N6 C6 Mo1 171.8(11) . . ?
H4D O4S H4C 105(5) . . ?
H4D O4S H4D 178(10) . 2_656 ?
H4C O4S H4D 76(10) . 2_656 ?
H4D O4S H4C 76(10) . 2_656 ?
H4C O4S H4C 83(10) . 2_656 ?
H4D O4S H4C 105(5) 2_656 2_656 ?
C2 N2 Nd2 165.0(12) . . ?
Nd2 O10 H10A 132(6) . . ?
Nd2 O10 H10B 122(6) . . ?
H10A O10 H10B 106(4) . . ?
Nd2 O9 H9B 152(7) . . ?
Nd2 O9 H9A 97(2) . . ?
H9B O9 H9A 104(4) . . ?
H1C O1S H1D 108(5) . . ?
N5 C5 Mo1 177.9(13) . . ?
N11 O11 Nd2 131.9(7) . . ?
N7 C7 Mo1 173.5(12) . . ?
C21 N15 Nd2 161.7(15) . . ?
O11 N11 C13 120.7(12) . . ?
O11 N11 C15 120.3(11) . . ?
C13 N11 C15 119.0(12) . . ?
N15 C21 Mo2 177.1(14) . . ?
N9 C11 C12 118.9(15) . . ?
N9 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N2 C2 Mo1 175.8(12) . . ?
H5A O5S H5B 105(4) . . ?
N18 C24 Mo2 178.0(14) . . ?
N12 C14 C13 119.0(12) . . ?
N12 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N17 C23 Mo2 176.5(13) . . ?
N11 C15 C16 120.1(14) . . ?
N11 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
N12 C16 C15 120.3(14) . . ?
N12 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N14 O15 Nd2 132.6(16) . . ?
Nd2 O14 H14A 138(6) . . ?
Nd2 O14 H14B 116(9) . . ?
H14A O14 H14B 90(3) . . ?
N11 C13 C14 120.9(13) . . ?
N11 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
N16 C22 Mo2 176.5(15) . . ?
N13 O13 C17 23.9(14) . . ?
N13 O13 N14 70.5(16) . . ?
C17 O13 N14 47.2(15) . . ?
N13 O13 Nd2 140.7(17) . . ?
C17 O13 Nd2 125.2(16) . . ?
N14 O13 Nd2 94.0(10) . . ?
N13 O13 H17 40(7) . . ?
C17 O13 H17 40.8(19) . . ?
N14 O13 H17 75(6) . . ?
Nd2 O13 H17 102(9) . . ?
O15 N14 C19 121(2) . . ?
O15 N14 C17 123(2) . . ?
C19 N14 C17 116(2) . . ?
O15 N14 C18 163(2) . 2_657 ?
C19 N14 C18 76.6(19) . 2_657 ?
C17 N14 C18 39.8(15) . 2_657 ?
O15 N14 O13 75.5(15) . . ?
C19 N14 O13 154(2) . . ?
C17 N14 O13 50.9(15) . . ?
C18 N14 O13 88.7(16) 2_657 . ?
O15 N14 N13 117.3(19) . . ?
C19 N14 N13 120.9(19) . . ?
C17 N14 N13 9.2(17) . . ?
C18 N14 N13 46.0(15) 2_657 . ?
O13 N14 N13 43.1(11) . . ?
O15 N14 H18 159(3) . 2_657 ?
C19 N14 H18 39(2) . 2_657 ?
C17 N14 H18 78(3) . 2_657 ?
C18 N14 H18 37.9(19) 2_657 2_657 ?
O13 N14 H18 123(6) . 2_657 ?
N13 N14 H18 83(3) . 2_657 ?
C20 C19 N14 125(2) . . ?
C20 C19 C18 68.4(16) . 2_657 ?
N14 C19 C18 56.3(16) . 2_657 ?
C20 C19 H19 107(10) . . ?
N14 C19 H19 126(10) . . ?
C18 C19 H19 162(10) 2_657 . ?
C20 C19 H18 66(10) . 2_657 ?
N14 C19 H18 59(10) . 2_657 ?
C18 C19 H18 3(10) 2_657 2_657 ?
H19 C19 H18 162(10) . 2_657 ?
C19 C20 N13 119(2) . 2_657 ?
C19 C20 C18 67.7(17) . 2_657 ?
N13 C20 C18 51.2(15) 2_657 2_657 ?
C19 C20 C17 112(2) . 2_657 ?
N13 C20 C17 8.4(16) 2_657 2_657 ?
C18 C20 C17 44.7(14) 2_657 2_657 ?
C19 C20 H20 115(10) . . ?
N13 C20 H20 126(10) 2_657 . ?
C18 C20 H20 177(10) 2_657 . ?
C17 C20 H20 132(10) 2_657 . ?
C19 C20 H18 38(3) . 2_657 ?
N13 C20 H18 81(4) 2_657 2_657 ?
C18 C20 H18 30(3) 2_657 2_657 ?
C17 C20 H18 74(4) 2_657 2_657 ?
H20 C20 H18 153(10) . 2_657 ?
C18 C18 C17 93(4) 2_657 2_657 ?
C18 C18 N13 73(3) 2_657 2_657 ?
C17 C18 N13 22(2) 2_657 2_657 ?
C18 C18 C17 45(3) 2_657 . ?
C17 C18 C17 138(3) 2_657 . ?
N13 C18 C17 118(2) 2_657 . ?
C18 C18 N13 68(3) 2_657 . ?
C17 C18 N13 160(3) 2_657 . ?
N13 C18 N13 138(2) 2_657 . ?
C17 C18 N13 23.9(14) . . ?
C18 C18 N14 153(5) 2_657 2_657 ?
C17 C18 N14 60(2) 2_657 2_657 ?
N13 C18 N14 80(2) 2_657 2_657 ?
C17 C18 N14 161(3) . 2_657 ?
N13 C18 N14 139(2) . 2_657 ?
C18 C18 C19 159(5) 2_657 2_657 ?
C17 C18 C19 107(3) 2_657 2_657 ?
N13 C18 C19 126(2) 2_657 2_657 ?
C17 C18 C19 115(3) . 2_657 ?
N13 C18 C19 92(2) . 2_657 ?
N14 C18 C19 47.1(13) 2_657 2_657 ?
C18 C18 C20 115(4) 2_657 2_657 ?
C17 C18 C20 151(3) 2_657 2_657 ?
N13 C18 C20 161(2) 2_657 2_657 ?
C17 C18 C20 71(2) . 2_657 ?
N13 C18 C20 47.7(17) . 2_657 ?
N14 C18 C20 91.1(16) 2_657 2_657 ?
C19 C18 C20 43.9(13) 2_657 2_657 ?
C18 C18 H18 156(10) 2_657 . ?
C17 C18 H18 110(10) 2_657 . ?
N13 C18 H18 128(10) 2_657 . ?
C17 C18 H18 112(10) . . ?
N13 C18 H18 89(10) . . ?
N14 C18 H18 50(10) 2_657 . ?
C19 C18 H18 3(10) 2_657 . ?
C20 C18 H18 41(10) 2_657 . ?
C17 N13 C20 152(6) . 2_657 ?
C17 N13 O13 85(4) . . ?
C20 N13 O13 120(2) 2_657 . ?
C17 N13 C18 40(4) . 2_657 ?
C20 N13 C18 120(2) 2_657 2_657 ?
O13 N13 C18 119(2) . 2_657 ?
C17 N13 C18 76(4) . . ?
C20 N13 C18 81.0(19) 2_657 . ?
O13 N13 C18 158(3) . . ?
C18 N13 C18 39.2(19) 2_657 . ?
C17 N13 N14 22(4) . . ?
C20 N13 N14 173(2) 2_657 . ?
O13 N13 N14 66.5(16) . . ?
C18 N13 N14 53.6(16) 2_657 . ?
C18 N13 N14 92.6(19) . . ?
C17 N13 H17 77(10) . . ?
C20 N13 H17 106(10) 2_657 . ?
O13 N13 H17 53(10) . . ?
C18 N13 H17 114(10) 2_657 . ?
C18 N13 H17 131(10) . . ?
N14 N13 H17 76(10) . . ?
N13 C17 C18 118(5) . 2_657 ?
N13 C17 N14 149(6) . . ?
C18 C17 N14 80(3) 2_657 . ?
N13 C17 C18 80(4) . . ?
C18 C17 C18 42(3) 2_657 . ?
N14 C17 C18 122(3) . . ?
N13 C17 O13 71(4) . . ?
C18 C17 O13 152(3) 2_657 . ?
N14 C17 O13 82(2) . . ?
C18 C17 O13 149(3) . . ?
N13 C17 C20 20(4) . 2_657 ?
C18 C17 C20 106(3) 2_657 2_657 ?
N14 C17 C20 168(3) . 2_657 ?
C18 C17 C20 64.5(17) . 2_657 ?
O13 C17 C20 89(2) . 2_657 ?
N13 C17 H17 65(10) . . ?
C18 C17 H17 159(10) 2_657 . ?
N14 C17 H17 108(10) . . ?
C18 C17 H17 126(10) . . ?
O13 C17 H17 49(10) . . ?
C20 C17 H17 70(10) 2_657 . ?
N13 C17 H18 144(8) . 2_657 ?
C18 C17 H18 34(7) 2_657 2_657 ?
N14 C17 H18 46(7) . 2_657 ?
C18 C17 H18 76(7) . 2_657 ?
O13 C17 H18 123(8) . 2_657 ?
C20 C17 H18 138(6) 2_657 2_657 ?
H17 C17 H18 151(10) . 2_657 ?


# END of CIF
_exptl_crystal_preparation       'Magnetic properties,Luminescent,SHG-active'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2061391'
loop_
_audit_author_name
_audit_author_address
'Robert Jankowski'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

_audit_creation_date             2020-12-09T22:44:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C44 H54 Mo3 N34 Nd4 O27, 9(H2 O)'
_chemical_formula_sum            'C44 H72 Mo3 N34 Nd4 O36'
_chemical_formula_weight         2518.13
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   47.052(3)
_cell_length_b                   9.0064(5)
_cell_length_c                   9.7326(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.309(2)
_cell_angle_gamma                90
_cell_volume                     4057.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7958
_cell_measurement_theta_min      2.619
_cell_measurement_theta_max      26.02
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2456

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_T_max  0.7453

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_number            20832
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.619
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_coverage         0.868
_reflns_number_total             7958
_reflns_number_gt                7224
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+37.4940P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7958
_refine_ls_number_parameters     683
_refine_ls_number_restraints     342
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2887 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(8)
_refine_diff_density_max         1.258
_refine_diff_density_min         -2.863
_refine_diff_density_rms         0.187

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Nd1 Nd 0.79478(2) 0.54908(7) 0.79952(5) 0.00497(13) Uani 1 1 d . U . . .
Nd2 Nd 0.56647(2) 0.24395(7) 0.41575(8) 0.01894(18) Uani 1 1 d D . . . .
Mo1 Mo 0.67684(2) 0.54837(13) 0.50872(8) 0.00434(18) Uani 1 1 d . U . . .
Mo2 Mo 0.5 -0.14790(16) 0 0.0146(3) Uani 1 2 d S TU P . .
O3 O 0.82979(18) 0.7374(13) 0.9261(9) 0.017(2) Uani 1 1 d D U . . .
O5 O 0.76402(16) 0.7547(11) 0.8521(8) 0.0095(16) Uani 1 1 d . U . . .
O2S O 0.65678(16) 0.0508(12) 0.5847(8) 0.0154(16) Uani 1 1 d D . . . .
O6 O 0.76223(19) 1.3475(11) 0.8520(9) 0.013(2) Uani 1 1 d . U . . .
O2 O 0.84279(16) 0.5526(13) 0.7097(8) 0.0191(16) Uani 1 1 d D U . . .
O4 O 0.79584(16) 0.5490(12) 1.0586(7) 0.0119(15) Uani 1 1 d D U . . .
O7 O 0.59789(18) 0.0354(12) 0.5036(9) 0.024(2) Uani 1 1 d D . . . .
C12 C 0.7518(3) 1.1251(14) 0.7312(14) 0.009(3) Uani 1 1 d . . . . .
H12 H 0.74291 1.176557 0.649529 0.01 Uiso 1 1 calc R U . . .
N9 N 0.7643(2) 0.8989(11) 0.8474(10) 0.006(2) Uani 1 1 d . U . . .
N1 N 0.74727(18) 0.5487(14) 0.6239(8) 0.0096(15) Uani 1 1 d . U . . .
O3S O 0.6054(2) -0.0729(15) 0.1448(10) 0.046(3) Uani 1 1 d D . . . .
N10 N 0.7637(2) 1.2036(11) 0.8466(11) 0.009(2) Uani 1 1 d . U . . .
N4 N 0.7024(2) 0.8485(13) 0.3789(10) 0.011(2) Uani 1 1 d . . . . .
C9 C 0.7764(3) 0.9760(14) 0.9635(13) 0.006(2) Uani 1 1 d . U . . .
H9 H 0.7851 0.924451 1.045525 0.007 Uiso 1 1 calc R U . . .
C1 C 0.7226(2) 0.5499(18) 0.5815(9) 0.0059(19) Uani 1 1 d . U . . .
C10 C 0.7761(3) 1.1249(14) 0.9617(14) 0.011(3) Uani 1 1 d . U . . .
H10 H 0.784839 1.1773 1.043158 0.013 Uiso 1 1 calc R U . . .
C4 C 0.6939(2) 0.7460(17) 0.4263(12) 0.007(2) Uani 1 1 d . U . . .
C8 C 0.6378(3) 0.6830(14) 0.4803(14) 0.012(3) Uani 1 1 d . U . . .
O1 O 0.82771(18) 0.3483(11) 0.9196(9) 0.015(2) Uani 1 1 d D . . . .
O12 O 0.6226(2) 0.8475(11) 0.8787(10) 0.027(2) Uani 1 1 d . . . . .
N7 N 0.6858(2) 0.7955(11) 0.7642(11) 0.009(2) Uani 1 1 d . U . . .
N12 N 0.6108(2) 0.7284(12) 0.8167(10) 0.014(2) Uani 1 1 d . U . . .
C3 C 0.6940(3) 0.3559(15) 0.4269(12) 0.006(3) Uani 1 1 d . U . . .
N3 N 0.7022(2) 0.2501(14) 0.3803(10) 0.011(2) Uani 1 1 d . U . . .
O8 O 0.5869(3) 0.2038(12) 0.2062(10) 0.041(3) Uani 1 1 d D . . . .
C6 C 0.6821(3) 0.3992(13) 0.6869(13) 0.006(3) Uani 1 1 d . U . . .
N8 N 0.6162(2) 0.7460(16) 0.4630(12) 0.020(3) Uani 1 1 d . . . . .
O4S O 0.5 -0.1297(14) 0.5 0.015(3) Uani 1 2 d DS TU P . .
N2 N 0.6189(2) 0.3360(13) 0.4714(11) 0.013(2) Uani 1 1 d . U . . .
O10 O 0.5382(2) 0.1083(10) 0.5628(10) 0.026(2) Uani 1 1 d D . . . .
N6 N 0.6854(2) 0.3060(12) 0.7699(12) 0.015(3) Uani 1 1 d . U . . .
O9 O 0.56927(18) 0.5229(10) 0.3816(8) 0.018(2) Uani 1 1 d D U . . .
O1S O 0.6005(2) 0.4343(10) 0.0661(10) 0.026(2) Uani 1 1 d D U . . .
C5 C 0.6638(2) 0.5454(17) 0.2853(10) 0.012(2) Uani 1 1 d . U . . .
N5 N 0.6580(2) 0.5476(17) 0.1663(9) 0.025(2) Uani 1 1 d . . . . .
O11 O 0.5729(2) 0.3505(10) 0.6498(9) 0.022(2) Uani 1 1 d . . . . .
C7 C 0.6822(3) 0.7035(13) 0.6814(13) 0.009(3) Uani 1 1 d . U . . .
N15 N 0.5382(3) 0.040(2) 0.2644(12) 0.041(3) Uani 1 1 d . U . . .
N11 N 0.5856(2) 0.4751(12) 0.7012(11) 0.015(2) Uani 1 1 d . U . . .
C21 C 0.5249(3) -0.0208(15) 0.1714(14) 0.024(3) Uani 1 1 d . U . . .
C11 C 0.7523(3) 0.9739(14) 0.7308(14) 0.008(2) Uani 1 1 d . U . . .
H11 H 0.74433 0.920938 0.648465 0.01 Uiso 1 1 calc R U . . .
N16 N 0.5470(3) 0.043(2) -0.1450(12) 0.042(3) Uani 1 1 d . U . . .
C2 C 0.6397(3) 0.4060(14) 0.4832(14) 0.011(3) Uani 1 1 d . . . . .
O5S O 0.6193(3) 1.1515(14) 0.8882(12) 0.049(3) Uani 1 1 d D U . . .
C24 C 0.4599(3) -0.2697(18) -0.0517(14) 0.024(3) Uani 1 1 d . U . . .
N18 N 0.4382(3) -0.3333(13) -0.0816(12) 0.036(3) Uani 1 1 d . . . . .
C14 C 0.6264(3) 0.6020(13) 0.8203(12) 0.012(3) Uani 1 1 d . . . . .
H14 H 0.646135 0.60162 0.863817 0.014 Uiso 1 1 calc R U . . .
N17 N 0.5035(3) -0.3551(14) -0.2763(13) 0.037(3) Uani 1 1 d . U . . .
C23 C 0.5030(3) -0.2845(15) -0.1775(14) 0.022(3) Uani 1 1 d . U . . .
C15 C 0.5701(3) 0.6009(14) 0.6940(14) 0.022(3) Uani 1 1 d . U . . .
H15 H 0.550578 0.602353 0.646973 0.026 Uiso 1 1 calc DR U . . .
C16 C 0.5828(3) 0.7280(16) 0.7556(14) 0.023(3) Uani 1 1 d . . . . .
H16 H 0.571737 0.816154 0.754961 0.027 Uiso 1 1 calc R U . . .
O15 O 0.5212(4) 0.3237(19) 0.3244(18) 0.018(4) Uani 0.5 1 d D U P A 1
O14 O 0.5161(4) 0.364(2) 0.424(2) 0.024(4) Uani 0.5 1 d D U P A 2
C13 C 0.6138(3) 0.4739(15) 0.7615(13) 0.018(3) Uani 1 1 d . . . . .
H13 H 0.624784 0.38526 0.763252 0.022 Uiso 1 1 calc R U . . .
C22 C 0.5304(3) -0.0202(15) -0.0944(15) 0.028(4) Uani 1 1 d . . . . .
O13 O 0.5432(4) 0.375(2) 0.1830(19) 0.025(4) Uani 0.5 1 d . U P A .
N14 N 0.5064(4) 0.330(2) 0.200(2) 0.012(4) Uani 0.5 1 d . U P . .
C19 C 0.4778(5) 0.349(3) 0.184(2) 0.009(5) Uani 0.5 1 d D U P A .
C20 C 0.4610(5) 0.360(3) 0.056(2) 0.010(5) Uani 0.5 1 d D U P . .
C18 C 0.5013(6) 0.326(2) -0.045(2) 0.009(5) Uani 0.5 1 d D U P . .
N13 N 0.5269(5) 0.353(2) 0.061(2) 0.005(4) Uani 0.5 1 d . U P A .
C17 C 0.5178(6) 0.319(3) 0.087(3) 0.016(7) Uani 0.5 1 d D U P A .
H2C H 0.6702(18) -0.019(8) 0.613(12) 0.02 Uiso 1 1 d D U . . .
H2D H 0.663(2) 0.133(7) 0.632(12) 0.02 Uiso 1 1 d D U . . .
H1B H 0.832(2) 0.298(11) 0.846(8) 0.02 Uiso 1 1 d D U . . .
H1A H 0.8439(14) 0.394(12) 0.958(11) 0.02 Uiso 1 1 d D U . . .
H1C H 0.592(2) 0.418(10) -0.022(5) 0.02 Uiso 1 1 d D U . . .
H1D H 0.600(2) 0.532(4) 0.080(10) 0.02 Uiso 1 1 d D U . . .
H4C H 0.497(4) -0.190(19) 0.562(16) 0.02 Uiso 0.5 1 d D U P . .
H4D H 0.5172(15) -0.10(2) 0.51(2) 0.02 Uiso 0.5 1 d D U P . .
H4B H 0.800(3) 0.458(6) 1.092(13) 0.02 Uiso 1 1 d D U . . .
H4A H 0.806(2) 0.618(10) 1.113(11) 0.02 Uiso 1 1 d D U . . .
H14A H 0.5066(14) 0.450(7) 0.393(6) 0.02 Uiso 0.5 1 d D U P . .
H14B H 0.521(2) 0.378(7) 0.517(4) 0.02 Uiso 0.5 1 d D U P . .
H3B H 0.841(2) 0.702(10) 1.003(7) 0.02 Uiso 1 1 d D U . . .
H3A H 0.836(2) 0.829(6) 0.914(11) 0.02 Uiso 1 1 d D U . . .
H5A H 0.6324(15) 1.144(15) 0.830(9) 0.02 Uiso 1 1 d D U . . .
H5B H 0.6020(9) 1.144(14) 0.833(9) 0.02 Uiso 1 1 d D U . . .
H3D H 0.592(2) -0.137(12) 0.167(10) 0.02 Uiso 1 1 d D U . . .
H3C H 0.602(2) -0.071(13) 0.051(3) 0.02 Uiso 1 1 d D U . . .
H9B H 0.5554(15) 0.554(4) 0.424(8) 0.02 Uiso 1 1 d D U . . .
H9A H 0.5639(19) 0.525(4) 0.291(3) 0.02 Uiso 1 1 d D U . . .
H8A H 0.597(2) 0.269(8) 0.170(12) 0.02 Uiso 1 1 d D U . . .
H8B H 0.592(3) 0.115(5) 0.187(13) 0.02 Uiso 1 1 d D U . . .
H10B H 0.5515(17) 0.067(12) 0.627(9) 0.02 Uiso 1 1 d D U . . .
H10A H 0.5244(18) 0.041(10) 0.536(11) 0.02 Uiso 1 1 d D U . . .
H7B H 0.6162(10) 0.068(11) 0.524(12) 0.02 Uiso 1 1 d D U . . .
H7A H 0.599(2) -0.056(6) 0.469(12) 0.02 Uiso 1 1 d D U . . .
H19 H 0.469(4) 0.318(16) 0.257(14) 0.02 Uiso 0.5 1 d D U P . .
H20 H 0.4416(12) 0.38(3) 0.05(2) 0.02 Uiso 0.5 1 d D U P . .
H18 H 0.514(4) 0.34(3) -0.108(14) 0.02 Uiso 0.5 1 d D U P . .
H17 H 0.5370(13) 0.29(3) 0.10(3) 0.02 Uiso 0.5 1 d D U P . .
H2B H 0.8609(8) 0.522(11) 0.713(11) 0.02 Uiso 1 1 d D U . . .
H2A H 0.8339(18) 0.482(9) 0.750(12) 0.02 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   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
Nd1 O5 2.460(9) . ?
Nd1 O6 2.486(9) 1_545 ?
Nd1 O4 2.513(7) . ?
Nd1 N4 2.525(11) 4_646 ?
Nd1 O3 2.526(10) . ?
Nd1 O1 2.528(9) . ?
Nd1 N3 2.540(11) 4_656 ?
Nd1 N1 2.559(8) . ?
Nd1 O2 2.565(7) . ?
Nd2 O15 2.271(17) . ?
Nd2 O8 2.431(10) . ?
Nd2 O11 2.440(8) . ?
Nd2 O10 2.448(9) . ?
Nd2 O7 2.448(10) . ?
Nd2 O9 2.541(9) . ?
Nd2 N2 2.565(11) . ?
Nd2 N15 2.571(15) . ?
Nd2 O13 2.616(18) . ?
Nd2 O14 2.622(17) . ?
Mo1 C3 2.127(13) . ?
Mo1 C1 2.143(10) . ?
Mo1 C2 2.147(13) . ?
Mo1 C5 2.152(10) . ?
Mo1 C4 2.164(14) . ?
Mo1 C7 2.165(13) . ?
Mo1 C6 2.172(12) . ?
Mo1 C8 2.178(13) . ?
Mo2 C23 2.146(13) 2_655 ?
Mo2 C23 2.146(13) . ?
Mo2 C24 2.162(15) 2_655 ?
Mo2 C24 2.162(15) . ?
Mo2 C22 2.165(14) 2_655 ?
Mo2 C22 2.166(14) . ?
Mo2 C21 2.183(14) . ?
Mo2 C21 2.183(14) 2_655 ?
O5 N9 1.299(14) . ?
O6 N10 1.299(15) . ?
C12 N10 1.360(16) . ?
C12 C11 1.362(13) . ?
N9 C11 1.354(15) . ?
N9 C9 1.362(15) . ?
N1 C1 1.160(12) . ?
N10 C10 1.366(16) . ?
N4 C4 1.138(17) . ?
C9 C10 1.341(13) . ?
C8 N8 1.150(17) . ?
O12 N12 1.305(14) . ?
N7 C7 1.147(15) . ?
N12 C16 1.344(15) . ?
N12 C14 1.350(15) . ?
C3 N3 1.151(17) . ?
C6 N6 1.156(15) . ?
N2 C2 1.153(16) . ?
C5 N5 1.141(13) . ?
O11 N11 1.325(13) . ?
N15 C21 1.145(17) . ?
N11 C15 1.342(15) . ?
N11 C13 1.351(16) . ?
N16 C22 1.145(18) . ?
C24 N18 1.161(18) . ?
C14 C13 1.375(16) . ?
N17 C23 1.156(17) . ?
C15 C16 1.379(19) . ?
O15 N14 1.29(2) . ?
O13 N13 1.31(3) . ?
O13 C17 1.47(3) . ?
O13 N14 1.82(3) . ?
N14 C17 1.30(3) . ?
N14 C19 1.34(3) . ?
N14 C18 1.48(3) 2_655 ?
N14 N13 1.81(3) . ?
C19 C20 1.36(3) . ?
C19 C18 1.82(3) 2_655 ?
C20 N13 1.36(3) 2_655 ?
C20 C18 1.82(3) 2_655 ?
C20 C17 1.89(4) 2_655 ?
C18 C18 0.91(4) 2_655 ?
C18 C17 0.92(3) 2_655 ?
C18 N13 1.33(3) 2_655 ?
C18 C17 1.38(4) . ?
C18 N13 1.46(3) . ?
N13 C17 0.62(3) . ?

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
O5 Nd1 O6 95.7(2) . 1_545 ?
O5 Nd1 O4 72.4(3) . . ?
O6 Nd1 O4 72.3(3) 1_545 . ?
O5 Nd1 N4 141.8(3) . 4_646 ?
O6 Nd1 N4 74.2(3) 1_545 4_646 ?
O4 Nd1 N4 134.1(3) . 4_646 ?
O5 Nd1 O3 75.5(3) . . ?
O6 Nd1 O3 139.6(3) 1_545 . ?
O4 Nd1 O3 67.5(3) . . ?
N4 Nd1 O3 134.9(3) 4_646 . ?
O5 Nd1 O1 141.0(3) . . ?
O6 Nd1 O1 74.4(3) 1_545 . ?
O4 Nd1 O1 68.6(3) . . ?
N4 Nd1 O1 72.8(3) 4_646 . ?
O3 Nd1 O1 87.9(3) . . ?
O5 Nd1 N3 73.4(3) . 4_656 ?
O6 Nd1 N3 140.7(3) 1_545 4_656 ?
O4 Nd1 N3 134.3(4) . 4_656 ?
N4 Nd1 N3 91.1(3) 4_646 4_656 ?
O3 Nd1 N3 75.3(3) . 4_656 ?
O1 Nd1 N3 136.4(3) . 4_656 ?
O5 Nd1 N1 70.4(3) . . ?
O6 Nd1 N1 68.9(3) 1_545 . ?
O4 Nd1 N1 121.9(2) . . ?
N4 Nd1 N1 71.7(3) 4_646 . ?
O3 Nd1 N1 137.9(4) . . ?
O1 Nd1 N1 134.2(4) . . ?
N3 Nd1 N1 72.0(3) 4_656 . ?
O5 Nd1 O2 130.4(3) . . ?
O6 Nd1 O2 133.8(3) 1_545 . ?
O4 Nd1 O2 118.8(2) . . ?
N4 Nd1 O2 67.5(3) 4_646 . ?
O3 Nd1 O2 67.7(3) . . ?
O1 Nd1 O2 70.2(3) . . ?
N3 Nd1 O2 66.1(3) 4_656 . ?
N1 Nd1 O2 119.3(3) . . ?
O15 Nd2 O8 101.7(5) . . ?
O15 Nd2 O11 101.1(5) . . ?
O8 Nd2 O11 147.1(3) . . ?
O15 Nd2 O10 79.5(5) . . ?
O8 Nd2 O10 138.9(3) . . ?
O11 Nd2 O10 68.9(3) . . ?
O15 Nd2 O7 147.6(5) . . ?
O8 Nd2 O7 82.8(4) . . ?
O11 Nd2 O7 90.5(3) . . ?
O10 Nd2 O7 76.7(3) . . ?
O15 Nd2 O9 72.7(5) . . ?
O8 Nd2 O9 90.0(3) . . ?
O11 Nd2 O9 74.5(3) . . ?
O10 Nd2 O9 128.1(3) . . ?
O7 Nd2 O9 139.6(3) . . ?
O15 Nd2 N2 141.1(5) . . ?
O8 Nd2 N2 73.5(4) . . ?
O11 Nd2 N2 73.8(3) . . ?
O10 Nd2 N2 129.8(3) . . ?
O7 Nd2 N2 71.1(3) . . ?
O9 Nd2 N2 68.7(3) . . ?
O15 Nd2 N15 69.5(6) . . ?
O8 Nd2 N15 69.8(3) . . ?
O11 Nd2 N15 141.4(3) . . ?
O10 Nd2 N15 72.5(4) . . ?
O7 Nd2 N15 82.5(4) . . ?
O9 Nd2 N15 131.7(4) . . ?
N2 Nd2 N15 136.9(4) . . ?
O15 Nd2 O13 45.6(6) . . ?
O8 Nd2 O13 60.5(5) . . ?
O11 Nd2 O13 126.4(5) . . ?
O10 Nd2 O13 123.1(5) . . ?
O7 Nd2 O13 141.5(5) . . ?
O9 Nd2 O13 57.5(5) . . ?
N2 Nd2 O13 105.9(5) . . ?
N15 Nd2 O13 74.6(5) . . ?
O8 Nd2 O14 125.7(5) . . ?
O11 Nd2 O14 76.7(5) . . ?
O10 Nd2 O14 66.3(5) . . ?
O7 Nd2 O14 143.0(5) . . ?
O9 Nd2 O14 70.3(5) . . ?
N2 Nd2 O14 134.4(5) . . ?
N15 Nd2 O14 86.4(5) . . ?
O13 Nd2 O14 66.4(6) . . ?
C3 Mo1 C1 72.7(5) . . ?
C3 Mo1 C2 80.0(5) . . ?
C1 Mo1 C2 142.3(5) . . ?
C3 Mo1 C5 70.8(5) . . ?
C1 Mo1 C5 115.0(4) . . ?
C2 Mo1 C5 78.2(5) . . ?
C3 Mo1 C4 109.9(4) . . ?
C1 Mo1 C4 72.6(5) . . ?
C2 Mo1 C4 142.8(5) . . ?
C5 Mo1 C4 72.2(5) . . ?
C3 Mo1 C7 144.8(5) . . ?
C1 Mo1 C7 76.6(5) . . ?
C2 Mo1 C7 117.1(5) . . ?
C5 Mo1 C7 139.9(5) . . ?
C4 Mo1 C7 76.0(5) . . ?
C3 Mo1 C6 78.4(5) . . ?
C1 Mo1 C6 77.1(5) . . ?
C2 Mo1 C6 72.3(5) . . ?
C5 Mo1 C6 140.3(5) . . ?
C4 Mo1 C6 143.9(4) . . ?
C7 Mo1 C6 78.4(3) . . ?
C3 Mo1 C8 140.8(5) . . ?
C1 Mo1 C8 144.5(5) . . ?
C2 Mo1 C8 70.5(4) . . ?
C5 Mo1 C8 78.2(5) . . ?
C4 Mo1 C8 81.6(5) . . ?
C7 Mo1 C8 73.6(5) . . ?
C6 Mo1 C8 114.7(5) . . ?
C23 Mo2 C23 110.0(7) 2_655 . ?
C23 Mo2 C24 72.6(5) 2_655 2_655 ?
C23 Mo2 C24 73.5(5) . 2_655 ?
C23 Mo2 C24 73.5(5) 2_655 . ?
C23 Mo2 C24 72.6(5) . . ?
C24 Mo2 C24 119.0(8) 2_655 . ?
C23 Mo2 C22 79.6(6) 2_655 2_655 ?
C23 Mo2 C22 142.1(5) . 2_655 ?
C24 Mo2 C22 141.8(5) 2_655 2_655 ?
C24 Mo2 C22 75.7(5) . 2_655 ?
C23 Mo2 C22 142.1(5) 2_655 . ?
C23 Mo2 C22 79.6(6) . . ?
C24 Mo2 C22 75.7(5) 2_655 . ?
C24 Mo2 C22 141.9(5) . . ?
C22 Mo2 C22 115.8(8) 2_655 . ?
C23 Mo2 C21 77.8(5) 2_655 . ?
C23 Mo2 C21 144.4(5) . . ?
C24 Mo2 C21 76.2(5) 2_655 . ?
C24 Mo2 C21 140.4(5) . . ?
C22 Mo2 C21 72.7(5) 2_655 . ?
C22 Mo2 C21 75.0(5) . . ?
C23 Mo2 C21 144.4(5) 2_655 2_655 ?
C23 Mo2 C21 77.8(5) . 2_655 ?
C24 Mo2 C21 140.4(5) 2_655 2_655 ?
C24 Mo2 C21 76.2(5) . 2_655 ?
C22 Mo2 C21 75.0(5) 2_655 2_655 ?
C22 Mo2 C21 72.7(5) . 2_655 ?
C21 Mo2 C21 116.7(8) . 2_655 ?
N9 O5 Nd1 137.3(6) . . ?
N10 O6 Nd1 133.0(7) . 1_565 ?
N10 C12 C11 121.2(14) . . ?
O5 N9 C11 121.5(10) . . ?
O5 N9 C9 119.1(10) . . ?
C11 N9 C9 119.4(11) . . ?
C1 N1 Nd1 159.4(8) . . ?
O6 N10 C12 122.4(11) . . ?
O6 N10 C10 120.2(11) . . ?
C12 N10 C10 117.4(11) . . ?
C4 N4 Nd1 157.6(9) . 4_656 ?
C10 C9 N9 119.8(13) . . ?
N1 C1 Mo1 178.2(10) . . ?
C9 C10 N10 122.1(14) . . ?
N4 C4 Mo1 177.9(11) . . ?
N8 C8 Mo1 175.7(12) . . ?
O12 N12 C16 120.5(11) . . ?
O12 N12 C14 119.9(10) . . ?
C16 N12 C14 119.6(11) . . ?
N3 C3 Mo1 177.2(11) . . ?
C3 N3 Nd1 157.7(9) . 4_646 ?
N6 C6 Mo1 171.4(10) . . ?
C2 N2 Nd2 164.8(10) . . ?
N5 C5 Mo1 176.6(12) . . ?
N11 O11 Nd2 131.1(7) . . ?
N7 C7 Mo1 173.5(10) . . ?
C21 N15 Nd2 161.6(14) . . ?
O11 N11 C15 119.5(10) . . ?
O11 N11 C13 119.8(11) . . ?
C15 N11 C13 120.7(11) . . ?
N15 C21 Mo2 176.9(15) . . ?
N9 C11 C12 120.1(14) . . ?
N2 C2 Mo1 176.3(11) . . ?
N18 C24 Mo2 178.7(14) . . ?
N12 C14 C13 120.3(12) . . ?
N17 C23 Mo2 177.0(12) . . ?
N11 C15 C16 119.2(13) . . ?
N12 C16 C15 120.6(13) . . ?
N14 O15 Nd2 133.9(14) . . ?
N11 C13 C14 119.4(12) . . ?
N16 C22 Mo2 177.7(14) . . ?
N13 O13 C17 25.0(12) . . ?
N13 O13 N14 68.5(14) . . ?
C17 O13 N14 45.3(13) . . ?
N13 O13 Nd2 143.3(15) . . ?
C17 O13 Nd2 123.9(15) . . ?
N14 O13 Nd2 94.4(10) . . ?
O15 N14 C17 124(2) . . ?
O15 N14 C19 118.6(19) . . ?
C17 N14 C19 118(2) . . ?
O15 N14 C18 161(2) . 2_655 ?
C17 N14 C18 37.8(14) . 2_655 ?
C19 N14 C18 80.1(18) . 2_655 ?
O15 N14 N13 116.0(16) . . ?
C17 N14 N13 13.6(15) . . ?
C19 N14 N13 123.9(18) . . ?
C18 N14 N13 46.3(13) 2_655 . ?
O15 N14 O13 74.3(13) . . ?
C17 N14 O13 53.2(15) . . ?
C19 N14 O13 156.3(19) . . ?
C18 N14 O13 88.7(15) 2_655 . ?
N13 N14 O13 42.4(10) . . ?
N14 C19 C20 122(2) . . ?
N14 C19 C18 53.5(14) . 2_655 ?
C20 C19 C18 68.4(14) . 2_655 ?
N13 C20 C19 120(2) 2_655 . ?
N13 C20 C18 52.2(13) 2_655 2_655 ?
C19 C20 C18 67.8(14) . 2_655 ?
N13 C20 C17 11.5(13) 2_655 2_655 ?
C19 C20 C17 111.2(19) . 2_655 ?
C18 C20 C17 43.6(13) 2_655 2_655 ?
C18 C18 C17 98(4) 2_655 2_655 ?
C18 C18 N13 79(3) 2_655 2_655 ?
C17 C18 N13 24(2) 2_655 2_655 ?
C18 C18 C17 41(3) 2_655 . ?
C17 C18 C17 139(3) 2_655 . ?
N13 C18 C17 120(2) 2_655 . ?
C18 C18 N13 63(3) 2_655 . ?
C17 C18 N13 161(3) 2_655 . ?
N13 C18 N13 137.0(18) 2_655 . ?
C17 C18 N13 25.1(12) . . ?
C18 C18 N14 159(4) 2_655 2_655 ?
C17 C18 N14 60(2) 2_655 2_655 ?
N13 C18 N14 79.9(18) 2_655 2_655 ?
C17 C18 N14 160(2) . 2_655 ?
N13 C18 N14 137(2) . 2_655 ?
C18 C18 C19 154(4) 2_655 2_655 ?
C17 C18 C19 107(3) 2_655 2_655 ?
N13 C18 C19 123.8(19) 2_655 2_655 ?
C17 C18 C19 114(2) . 2_655 ?
N13 C18 C19 90.9(18) . 2_655 ?
N14 C18 C19 46.4(12) 2_655 2_655 ?
C18 C18 C20 111(4) 2_655 2_655 ?
C17 C18 C20 150(3) 2_655 2_655 ?
N13 C18 C20 158(2) 2_655 2_655 ?
C17 C18 C20 70.7(19) . 2_655 ?
N13 C18 C20 47.2(14) . 2_655 ?
N14 C18 C20 90.1(15) 2_655 2_655 ?
C19 C18 C20 43.8(11) 2_655 2_655 ?
C17 N13 O13 92(4) . . ?
C17 N13 C18 38(3) . 2_655 ?
O13 N13 C18 123(2) . 2_655 ?
C17 N13 C20 143(4) . 2_655 ?
O13 N13 C20 119(2) . 2_655 ?
C18 N13 C20 118.3(19) 2_655 2_655 ?
C17 N13 C18 70(3) . . ?
O13 N13 C18 160(2) . . ?
C18 N13 C18 37.6(17) 2_655 . ?
C20 N13 C18 80.6(15) 2_655 . ?
C17 N13 N14 29(3) . . ?
O13 N13 N14 69.1(14) . . ?
C18 N13 N14 53.8(14) 2_655 . ?
C20 N13 N14 171.7(19) 2_655 . ?
C18 N13 N14 91.4(16) . . ?
N13 C17 C18 118(5) . 2_655 ?
N13 C17 N14 137(5) . . ?
C18 C17 N14 82(2) 2_655 . ?
N13 C17 C18 84(4) . . ?
C18 C17 C18 41(3) 2_655 . ?
N14 C17 C18 122(2) . . ?
N13 C17 O13 63(3) . . ?
C18 C17 O13 151(3) 2_655 . ?
N14 C17 O13 81.5(19) . . ?
C18 C17 O13 146(3) . . ?
N13 C17 C20 26(3) . 2_655 ?
C18 C17 C20 105(3) 2_655 2_655 ?
N14 C17 C20 162(2) . 2_655 ?
C18 C17 C20 65.6(16) . 2_655 ?
O13 C17 C20 85.3(18) . 2_655 ?


# END of CIF
_exptl_crystal_preparation       'Magnetic properties,Luminescent,SHG-active'
