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

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

data_ndbtc
_database_code_depnum_ccdc_archive 'CCDC 1572984'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;
_audit_creation_date             2017-09-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C54 H90 Mo12 N12 Nd3 O63, 8(C3 H7 N O), 3(C2 H8 N)'
_chemical_formula_sum            'C84 H170 Mo12 N23 Nd3 O71'
_chemical_formula_weight         4222.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.7841(13)
_cell_length_b                   18.6471(6)
_cell_length_c                   23.5985(7)
_cell_angle_alpha                90
_cell_angle_beta                 120.260(3)
_cell_angle_gamma                90
_cell_volume                     13601.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16836
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      28.8810
_cell_measurement_theta_min      4.1230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8348
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34634
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.330
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11925
_reflns_number_total             13229
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         13229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+157.6072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H12A(0.5) H12B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 N10(H10A,H10B), N12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C11(H11), C13(H13), C15(H15), C16(H16), C19(H19), C22(H22),
 C25(H25), C28(H28), C31(H31), C34(H34), C39(H39)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.32658(2) 0.750000 0.01140(7) Uani 1 2 d S T P . .
Nd2 Nd 0.29726(2) 1.00864(2) 0.74580(2) 0.01249(6) Uani 1 1 d . . . . .
Mo1 Mo 0.56906(2) 0.47682(2) 0.83186(2) 0.01080(8) Uani 1 1 d . . . . .
Mo2 Mo 0.47731(2) 0.47509(2) 0.82577(2) 0.01078(8) Uani 1 1 d . . . . .
Mo3 Mo 0.36701(2) 0.85974(2) 0.83050(2) 0.01110(8) Uani 1 1 d . . . . .
Mo4 Mo 0.41317(2) 1.00800(2) 0.83038(2) 0.01107(8) Uani 1 1 d . . . . .
Mo5 Mo 0.36392(2) 1.00561(2) 0.67300(2) 0.01161(8) Uani 1 1 d . . . . .
Mo6 Mo 0.31826(2) 0.85742(2) 0.67231(2) 0.01146(8) Uani 1 1 d . . . . .
O1 O 0.44780(10) 0.23826(17) 0.74658(15) 0.0193(7) Uani 1 1 d . . . . .
O2 O 0.53283(10) 0.26049(17) 0.85601(15) 0.0186(7) Uani 1 1 d . . . . .
O3 O 0.47257(9) 0.38159(16) 0.81755(14) 0.0142(6) Uani 1 1 d . . . . .
O4 O 0.57153(9) 0.38356(16) 0.82642(14) 0.0144(6) Uani 1 1 d . . . . .
O5 O 0.500000 0.4660(2) 0.750000 0.0122(8) Uani 1 2 d S T P . .
O6 O 0.42739(9) 0.50094(15) 0.74450(14) 0.0114(6) Uani 1 1 d . . . . .
O7 O 0.46113(10) 0.49379(16) 0.88065(15) 0.0170(6) Uani 1 1 d . . . . .
O8 O 0.53901(9) 0.47853(15) 0.87955(14) 0.0131(6) Uani 1 1 d . . . . .
O9 O 0.61983(10) 0.50069(16) 0.89213(15) 0.0171(6) Uani 1 1 d . . . . .
O10 O 0.55197(9) 0.59258(15) 0.82290(14) 0.0131(6) Uani 1 1 d . . . . .
O11 O 0.49039(9) 0.59304(15) 0.82593(14) 0.0138(6) Uani 1 1 d . . . . .
O12 O 0.62026(9) 0.82010(16) 0.82058(14) 0.0153(6) Uani 1 1 d . . . . .
O13 O 0.58744(9) 0.92369(16) 0.81876(15) 0.0151(6) Uani 1 1 d . . . . .
O14 O 0.42558(9) 0.82221(16) 0.83114(14) 0.0140(6) Uani 1 1 d . . . . .
O15 O 0.45789(9) 0.92546(16) 0.82984(14) 0.0138(6) Uani 1 1 d . . . . .
O16 O 0.45734(9) 1.05356(17) 0.88763(15) 0.0171(6) Uani 1 1 d . . . . .
O17 O 0.40736(9) 0.93350(16) 0.88147(14) 0.0146(6) Uani 1 1 d . . . . .
O18 O 0.37562(10) 0.79529(17) 0.88657(15) 0.0177(6) Uani 1 1 d . . . . .
O19 O 0.33985(9) 0.80505(15) 0.75131(13) 0.0111(6) Uani 1 1 d . . . . .
O20 O 0.29246(10) 0.79126(17) 0.61602(15) 0.0185(7) Uani 1 1 d . . . . .
O21 O 0.32690(9) 0.92916(16) 0.62150(14) 0.0150(6) Uani 1 1 d . . . . .
O22 O 0.37297(10) 1.04846(17) 0.61747(15) 0.0179(6) Uani 1 1 d . . . . .
O23 O 0.41375(9) 1.03668(15) 0.75247(14) 0.0128(6) Uani 1 1 d . . . . .
O24 O 0.36125(9) 0.93806(15) 0.75040(14) 0.0122(6) Uani 1 1 d . . . . .
O25 O 0.36939(9) 1.05936(16) 0.81977(15) 0.0163(6) Uani 1 1 d . . . . .
O26 O 0.32047(9) 0.90343(16) 0.81914(15) 0.0156(6) Uani 1 1 d . . . . .
O27 O 0.27579(9) 0.90172(16) 0.67448(14) 0.0150(6) Uani 1 1 d . . . . .
O28 O 0.32397(9) 1.05681(17) 0.67570(14) 0.0161(6) Uani 1 1 d . . . . .
O29 O 0.22986(10) 1.04335(17) 0.63913(16) 0.0212(7) Uani 1 1 d . . . . .
O30 O 0.22933(10) 0.96841(18) 0.74136(16) 0.0217(7) Uani 1 1 d . . . . .
O31 O 0.30091(10) 1.04343(17) 0.85027(15) 0.0201(7) Uani 1 1 d . . . . .
O32 O 0.28169(10) 1.13841(17) 0.74372(15) 0.0189(7) Uani 1 1 d . . . . .
O33 O 0.15847(13) 0.8110(3) 0.59886(19) 0.0462(11) Uani 1 1 d . . . . .
O34 O 0.19015(14) 0.7983(2) 0.9526(2) 0.0468(11) Uani 1 1 d . . . . .
O35 O 0.51785(11) 0.78672(19) 1.00328(17) 0.0292(8) Uani 1 1 d . . . . .
O36 O 0.40381(11) 0.6291(2) 0.86112(17) 0.0297(8) Uani 1 1 d . . . . .
N1 N 0.39770(12) 0.2317(2) 0.77760(19) 0.0198(8) Uani 1 1 d . . . . .
N2 N 0.58559(12) 0.1978(2) 0.94047(18) 0.0160(8) Uani 1 1 d . . . . .
N3 N 0.15711(13) 1.0392(2) 0.5718(2) 0.0251(9) Uani 1 1 d . . . . .
N4 N 0.18072(13) 0.9408(2) 0.7721(2) 0.0242(9) Uani 1 1 d . . . . .
N5 N 0.30501(12) 1.0910(2) 0.94094(18) 0.0189(8) Uani 1 1 d . . . . .
N6 N 0.25459(12) 1.2452(2) 0.69370(18) 0.0183(8) Uani 1 1 d . . . . .
N7 N 0.16928(13) 0.8317(2) 0.51399(19) 0.0238(9) Uani 1 1 d . . . . .
N8 N 0.22967(15) 0.9001(3) 0.9957(2) 0.0341(11) Uani 1 1 d . . . . .
N9 N 0.55213(12) 0.8847(2) 0.99488(18) 0.0186(8) Uani 1 1 d . . . . .
N10 N 0.48192(13) 0.6546(2) 0.96969(19) 0.0268(9) Uani 1 1 d . . . . .
H10A H 0.460971 0.638843 0.931012 0.032 Uiso 1 1 calc R . . . .
H10B H 0.487248 0.700072 0.964628 0.032 Uiso 1 1 calc R . . . .
N11 N 0.35406(12) 0.6316(2) 0.75271(19) 0.0201(8) Uani 1 1 d . . . . .
N12 N 0.500000 1.0240(3) 0.750000 0.0214(12) Uani 1 2 d S T P . .
H12A H 0.479515 0.995880 0.748827 0.026 Uiso 0.5 1 calc R . . . .
H12B H 0.520484 0.995879 0.751173 0.026 Uiso 0.5 1 calc R . . . .
C1 C 0.43746(14) 0.2355(2) 0.7894(2) 0.0173(9) Uani 1 1 d . . . . .
H1 H 0.459575 0.236071 0.833064 0.021 Uiso 1 1 calc R . . . .
C2 C 0.38847(18) 0.2290(3) 0.8314(3) 0.0300(12) Uani 1 1 d . . . . .
H2A H 0.373597 0.185190 0.828839 0.045 Uiso 1 1 calc GR . . . .
H2B H 0.370644 0.269095 0.828134 0.045 Uiso 1 1 calc GR . . . .
H2C H 0.415130 0.230968 0.872635 0.045 Uiso 1 1 calc GR . . . .
C3 C 0.36149(16) 0.2298(3) 0.7108(3) 0.0370(13) Uani 1 1 d . . . . .
H3A H 0.371167 0.243730 0.681098 0.055 Uiso 1 1 calc GR . . . .
H3B H 0.339445 0.262304 0.706571 0.055 Uiso 1 1 calc GR . . . .
H3C H 0.349938 0.182032 0.700417 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.57133(14) 0.2443(2) 0.8922(2) 0.0165(9) Uani 1 1 d . . . . .
H4 H 0.591639 0.266610 0.884621 0.020 Uiso 1 1 calc R . . . .
C5 C 0.63155(15) 0.1805(3) 0.9796(2) 0.0244(10) Uani 1 1 d . . . . .
H5A H 0.636052 0.131636 0.971615 0.037 Uiso 1 1 calc GR . . . .
H5B H 0.641081 0.186602 1.025290 0.037 Uiso 1 1 calc GR . . . .
H5C H 0.647732 0.211791 0.967595 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.55674(16) 0.1593(3) 0.9560(2) 0.0249(11) Uani 1 1 d . . . . .
H6A H 0.563962 0.170113 1.000111 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.559712 0.108679 0.951857 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.527422 0.173500 0.926195 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.52182(12) 0.6231(2) 0.82637(19) 0.0106(8) Uani 1 1 d . . . . .
C8 C 0.59126(13) 0.8561(2) 0.82233(19) 0.0109(8) Uani 1 1 d . . . . .
C9 C 0.45580(13) 0.8582(2) 0.83261(19) 0.0108(8) Uani 1 1 d . . . . .
C10 C 0.49281(13) 0.8169(2) 0.83597(19) 0.0106(8) Uani 1 1 d . . . . .
C11 C 0.52577(13) 0.8528(2) 0.83433(19) 0.0118(8) Uani 1 1 d . . . . .
H11 H 0.527019 0.902566 0.837118 0.014 Uiso 1 1 calc R . . . .
C12 C 0.55715(12) 0.8156(2) 0.82856(19) 0.0107(8) Uani 1 1 d . . . . .
C13 C 0.55583(13) 0.7412(2) 0.82564(19) 0.0107(8) Uani 1 1 d . . . . .
H13 H 0.576403 0.716155 0.820481 0.013 Uiso 1 1 calc R . . . .
C14 C 0.52371(13) 0.7039(2) 0.83042(19) 0.0112(8) Uani 1 1 d . . . . .
C15 C 0.49193(13) 0.7418(2) 0.83531(19) 0.0104(8) Uani 1 1 d . . . . .
H15 H 0.470250 0.717353 0.838114 0.013 Uiso 1 1 calc R . . . .
C16 C 0.19531(15) 1.0097(3) 0.6109(2) 0.0229(10) Uani 1 1 d . . . . .
H16 H 0.196296 0.960456 0.617673 0.028 Uiso 1 1 calc R . . . .
C17 C 0.11763(16) 0.9960(3) 0.5431(3) 0.0299(12) Uani 1 1 d . . . . .
H17A H 0.125063 0.946422 0.553899 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.102166 1.001699 0.496329 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.099741 1.011522 0.560376 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.15155(17) 1.1160(3) 0.5588(3) 0.0355(13) Uani 1 1 d . . . . .
H18A H 0.135898 1.136067 0.578168 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.135676 1.124018 0.512253 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.179405 1.138501 0.577319 0.053 Uiso 1 1 calc GR . . . .
C19 C 0.22016(15) 0.9571(3) 0.7846(2) 0.0215(10) Uani 1 1 d . . . . .
H19 H 0.242157 0.960113 0.828156 0.026 Uiso 1 1 calc R . . . .
C20 C 0.17152(18) 0.9339(3) 0.8249(3) 0.0338(13) Uani 1 1 d . . . . .
H20A H 0.197895 0.938524 0.866259 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.158840 0.887855 0.822508 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.151707 0.970933 0.821087 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.14465(16) 0.9365(3) 0.7047(3) 0.0303(12) Uani 1 1 d . . . . .
H21A H 0.134706 0.983935 0.688261 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.121473 0.909510 0.703727 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.154050 0.913098 0.677783 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.29497(14) 1.0936(3) 0.8789(2) 0.0177(9) Uani 1 1 d . . . . .
H22 H 0.282777 1.135599 0.855492 0.021 Uiso 1 1 calc R . . . .
C23 C 0.29710(18) 1.1513(3) 0.9729(3) 0.0289(11) Uani 1 1 d . . . . .
H23A H 0.324138 1.173293 1.003446 0.043 Uiso 1 1 calc GR . . . .
H23B H 0.282959 1.134515 0.995757 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.278983 1.185827 0.940355 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.32818(18) 1.0295(3) 0.9816(3) 0.0296(11) Uani 1 1 d . . . . .
H24A H 0.309659 1.003813 0.993020 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.353393 1.045798 1.020849 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.336780 0.998427 0.957771 0.044 Uiso 1 1 calc GR . . . .
C25 C 0.26591(14) 1.1777(3) 0.6946(2) 0.0192(10) Uani 1 1 d . . . . .
H25 H 0.261756 1.158145 0.655611 0.023 Uiso 1 1 calc R . . . .
C26 C 0.23627(17) 1.2871(3) 0.6335(2) 0.0271(11) Uani 1 1 d . . . . .
H26A H 0.257142 1.321623 0.636709 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.210803 1.311507 0.627100 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.228778 1.255753 0.597040 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.26166(15) 1.2810(3) 0.7530(2) 0.0224(10) Uani 1 1 d . . . . .
H27A H 0.273893 1.247657 0.788893 0.034 Uiso 1 1 calc GR . . . .
H27B H 0.234575 1.298469 0.746639 0.034 Uiso 1 1 calc GR . . . .
H27C H 0.281183 1.320461 0.762646 0.034 Uiso 1 1 calc GR . . . .
C28 C 0.18269(16) 0.8215(3) 0.5770(2) 0.0241(10) Uani 1 1 d . . . . .
H28 H 0.212315 0.822303 0.606505 0.029 Uiso 1 1 calc R . . . .
C29 C 0.1990(2) 0.8403(4) 0.4905(3) 0.0451(16) Uani 1 1 d . . . . .
H29A H 0.227979 0.843598 0.527144 0.068 Uiso 1 1 calc GR . . . .
H29B H 0.192123 0.883282 0.464755 0.068 Uiso 1 1 calc GR . . . .
H29C H 0.196883 0.799772 0.463948 0.068 Uiso 1 1 calc GR . . . .
C30 C 0.12452(19) 0.8255(3) 0.4644(3) 0.0404(14) Uani 1 1 d . . . . .
H30A H 0.120114 0.781695 0.440462 0.061 Uiso 1 1 calc GR . . . .
H30B H 0.116463 0.865471 0.434852 0.061 Uiso 1 1 calc GR . . . .
H30C H 0.107052 0.825234 0.484672 0.061 Uiso 1 1 calc GR . . . .
C31 C 0.19280(18) 0.8628(3) 0.9622(3) 0.0350(13) Uani 1 1 d . . . . .
H31 H 0.167022 0.888394 0.944707 0.042 Uiso 1 1 calc R . . . .
C32 C 0.22924(19) 0.9777(3) 1.0005(3) 0.0356(13) Uani 1 1 d . . . . .
H32A H 0.238979 0.998705 0.973099 0.053 Uiso 1 1 calc GR . . . .
H32B H 0.248109 0.991973 1.045204 0.053 Uiso 1 1 calc GR . . . .
H32C H 0.200339 0.993589 0.986414 0.053 Uiso 1 1 calc GR . . . .
C33 C 0.27083(17) 0.8656(3) 1.0222(3) 0.0317(12) Uani 1 1 d . . . . .
H33A H 0.267534 0.815132 1.026310 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.290414 0.885376 1.064631 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.282155 0.873264 0.993478 0.048 Uiso 1 1 calc GR . . . .
C34 C 0.39410(15) 0.6271(3) 0.8026(2) 0.0222(10) Uani 1 1 d . . . . .
H34 H 0.416356 0.622042 0.793414 0.027 Uiso 1 1 calc R . . . .
C35 C 0.34550(18) 0.6321(3) 0.6861(2) 0.0292(11) Uani 1 1 d . . . . .
H35A H 0.336762 0.679388 0.667980 0.044 Uiso 1 1 calc GR . . . .
H35B H 0.322812 0.598647 0.660285 0.044 Uiso 1 1 calc GR . . . .
H35C H 0.371243 0.618736 0.685578 0.044 Uiso 1 1 calc GR . . . .
C36 C 0.31837(15) 0.6448(3) 0.7636(3) 0.0291(12) Uani 1 1 d . . . . .
H36A H 0.305128 0.600033 0.763602 0.044 Uiso 1 1 calc GR . . . .
H36B H 0.297429 0.674886 0.729205 0.044 Uiso 1 1 calc GR . . . .
H36C H 0.328845 0.668207 0.805097 0.044 Uiso 1 1 calc GR . . . .
C37 C 0.46646(18) 0.6518(3) 1.0173(3) 0.0318(12) Uani 1 1 d . . . . .
H37A H 0.440705 0.680206 1.001270 0.048 Uiso 1 1 calc GR . . . .
H37B H 0.488450 0.670385 1.058784 0.048 Uiso 1 1 calc GR . . . .
H37C H 0.460214 0.603032 1.022616 0.048 Uiso 1 1 calc GR . . . .
C38 C 0.52101(17) 0.6121(3) 0.9893(3) 0.0308(12) Uani 1 1 d . . . . .
H38A H 0.527424 0.611993 0.954417 0.046 Uiso 1 1 calc GR . . . .
H38B H 0.516404 0.563841 0.998504 0.046 Uiso 1 1 calc GR . . . .
H38C H 0.544835 0.632778 1.027916 0.046 Uiso 1 1 calc GR . . . .
C39 C 0.51826(15) 0.8505(3) 0.9900(2) 0.0221(10) Uani 1 1 d . . . . .
H39 H 0.492860 0.876574 0.975468 0.027 Uiso 1 1 calc R . . . .
C40 C 0.55078(17) 0.9604(2) 0.9799(2) 0.0241(10) Uani 1 1 d . . . . .
H40A H 0.521813 0.977967 0.962486 0.036 Uiso 1 1 calc GR . . . .
H40B H 0.559730 0.967082 0.948185 0.036 Uiso 1 1 calc GR . . . .
H40C H 0.569918 0.986216 1.019266 0.036 Uiso 1 1 calc GR . . . .
C41 C 0.59331(16) 0.8487(3) 1.0193(3) 0.0302(12) Uani 1 1 d . . . . .
H41A H 0.614299 0.869803 1.060249 0.045 Uiso 1 1 calc GR . . . .
H41B H 0.602836 0.853753 0.988032 0.045 Uiso 1 1 calc GR . . . .
H41C H 0.590087 0.798778 1.025695 0.045 Uiso 1 1 calc GR . . . .
C42 C 0.51893(17) 1.0683(3) 0.8104(2) 0.0272(11) Uani 1 1 d . . . . .
H42A H 0.496982 1.098921 0.809285 0.041 Uiso 1 1 calc GR . . . .
H42B H 0.541934 1.097196 0.812898 0.041 Uiso 1 1 calc GR . . . .
H42C H 0.530130 1.037635 0.848139 0.041 Uiso 1 1 calc GR . . . .


_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 Mo1 3.5884(4) . ?
Nd1 Mo1 3.5883(4) 2_656 ?
Nd1 Mo2 3.6038(4) 2_656 ?
Nd1 O1 2.461(3) 2_656 ?
Nd1 O1 2.461(3) . ?
Nd1 O2 2.489(3) 2_656 ?
Nd1 O2 2.489(3) . ?
Nd1 O3 2.477(3) . ?
Nd1 O3 2.477(3) 2_656 ?
Nd1 O4 2.506(3) 2_656 ?
Nd1 O4 2.506(3) . ?
Nd1 O5 2.600(4) . ?
Nd2 Mo4 3.5837(4) . ?
Nd2 Mo5 3.5740(4) . ?
Nd2 Mo6 3.5829(4) . ?
Nd2 O24 2.596(3) . ?
Nd2 O25 2.462(3) . ?
Nd2 O26 2.467(3) . ?
Nd2 O27 2.469(3) . ?
Nd2 O28 2.459(3) . ?
Nd2 O29 2.540(3) . ?
Nd2 O30 2.495(3) . ?
Nd2 O31 2.488(3) . ?
Nd2 O32 2.478(3) . ?
Mo1 Mo2 3.2134(5) . ?
Mo1 O4 1.749(3) . ?
Mo1 O5 2.2513(5) . ?
Mo1 O6 1.923(3) 2_656 ?
Mo1 O8 1.909(3) . ?
Mo1 O9 1.708(3) . ?
Mo1 O10 2.224(3) . ?
Mo2 O3 1.753(3) . ?
Mo2 O5 2.3126(5) . ?
Mo2 O6 1.910(3) . ?
Mo2 O7 1.700(3) . ?
Mo2 O8 1.914(3) . ?
Mo2 O11 2.248(3) . ?
Mo3 O14 2.203(3) . ?
Mo3 O17 1.917(3) . ?
Mo3 O18 1.697(3) . ?
Mo3 O19 1.910(3) . ?
Mo3 O24 2.315(3) . ?
Mo3 O26 1.749(3) . ?
Mo4 Mo5 3.2099(5) . ?
Mo4 O15 2.225(3) . ?
Mo4 O16 1.701(3) . ?
Mo4 O17 1.918(3) . ?
Mo4 O23 1.925(3) . ?
Mo4 O24 2.276(3) . ?
Mo4 O25 1.743(3) . ?
Mo5 Mo6 3.2060(5) . ?
Mo5 O13 2.250(3) 2_656 ?
Mo5 O21 1.908(3) . ?
Mo5 O22 1.700(3) . ?
Mo5 O23 1.914(3) . ?
Mo5 O24 2.260(3) . ?
Mo5 O28 1.747(3) . ?
Mo6 O12 2.231(3) 2_656 ?
Mo6 O19 1.890(3) . ?
Mo6 O20 1.704(3) . ?
Mo6 O21 1.923(3) . ?
Mo6 O24 2.273(3) . ?
Mo6 O27 1.753(3) . ?
O1 C1 1.241(5) . ?
O2 C4 1.238(5) . ?
O10 C7 1.259(5) . ?
O11 C7 1.252(5) . ?
O12 C8 1.254(5) . ?
O13 C8 1.265(5) . ?
O14 C9 1.259(5) . ?
O15 C9 1.259(5) . ?
O29 C16 1.239(6) . ?
O30 C19 1.237(6) . ?
O31 C22 1.233(5) . ?
O32 C25 1.240(6) . ?
O33 C28 1.227(6) . ?
O34 C31 1.218(7) . ?
O35 C39 1.233(6) . ?
O36 C34 1.243(6) . ?
N1 C1 1.307(6) . ?
N1 C2 1.466(6) . ?
N1 C3 1.452(7) . ?
N2 C4 1.312(6) . ?
N2 C5 1.460(6) . ?
N2 C6 1.448(6) . ?
N3 C16 1.323(6) . ?
N3 C17 1.462(6) . ?
N3 C18 1.458(7) . ?
N4 C19 1.324(6) . ?
N4 C20 1.447(6) . ?
N4 C21 1.461(7) . ?
N5 C22 1.322(6) . ?
N5 C23 1.459(6) . ?
N5 C24 1.456(6) . ?
N6 C25 1.319(6) . ?
N6 C26 1.456(6) . ?
N6 C27 1.453(6) . ?
N7 C28 1.326(6) . ?
N7 C29 1.435(7) . ?
N7 C30 1.435(7) . ?
N8 C31 1.341(7) . ?
N8 C32 1.451(7) . ?
N8 C33 1.430(7) . ?
N9 C39 1.322(6) . ?
N9 C40 1.449(6) . ?
N9 C41 1.449(6) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N10 C37 1.482(6) . ?
N10 C38 1.465(7) . ?
N11 C34 1.322(6) . ?
N11 C35 1.443(6) . ?
N11 C36 1.444(6) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N12 C42 1.484(6) . ?
N12 C42 1.484(6) 2_656 ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C14 1.508(6) . ?
C8 C12 1.505(5) . ?
C9 C10 1.499(6) . ?
C10 C11 1.373(6) . ?
C10 C15 1.402(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(6) . ?
C12 C13 1.388(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.396(6) . ?
C14 C15 1.392(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
Mo1 Nd1 Mo1 77.345(13) 2_656 . ?
Mo1 Nd1 Mo2 53.073(9) 2_656 2_656 ?
Mo1 Nd1 Mo2 53.198(9) . 2_656 ?
O1 Nd1 Mo1 147.74(7) . . ?
O1 Nd1 Mo1 101.50(8) 2_656 . ?
O1 Nd1 Mo1 101.50(7) . 2_656 ?
O1 Nd1 Mo1 147.74(7) 2_656 2_656 ?
O1 Nd1 Mo2 148.76(7) . 2_656 ?
O1 Nd1 Mo2 99.99(7) 2_656 2_656 ?
O1 Nd1 O1 95.98(15) 2_656 . ?
O1 Nd1 O2 70.59(10) . . ?
O1 Nd1 O2 70.71(10) . 2_656 ?
O1 Nd1 O2 70.58(10) 2_656 2_656 ?
O1 Nd1 O2 70.71(10) 2_656 . ?
O1 Nd1 O3 75.98(10) 2_656 2_656 ?
O1 Nd1 O3 142.80(10) 2_656 . ?
O1 Nd1 O3 142.80(10) . 2_656 ?
O1 Nd1 O3 75.98(10) . . ?
O1 Nd1 O4 142.23(10) 2_656 2_656 ?
O1 Nd1 O4 142.22(10) . . ?
O1 Nd1 O4 77.12(10) . 2_656 ?
O1 Nd1 O4 77.12(10) 2_656 . ?
O1 Nd1 O5 132.01(7) 2_656 . ?
O1 Nd1 O5 132.01(7) . . ?
O2 Nd1 Mo1 140.88(7) . 2_656 ?
O2 Nd1 Mo1 140.88(7) 2_656 . ?
O2 Nd1 Mo1 89.84(7) 2_656 2_656 ?
O2 Nd1 Mo1 89.84(7) . . ?
O2 Nd1 Mo2 140.25(7) . 2_656 ?
O2 Nd1 Mo2 89.54(7) 2_656 2_656 ?
O2 Nd1 O2 120.65(15) . 2_656 ?
O2 Nd1 O4 72.12(10) . . ?
O2 Nd1 O4 136.62(9) . 2_656 ?
O2 Nd1 O4 72.12(10) 2_656 2_656 ?
O2 Nd1 O4 136.62(9) 2_656 . ?
O2 Nd1 O5 119.68(7) . . ?
O2 Nd1 O5 119.68(7) 2_656 . ?
O3 Nd1 Mo1 73.68(7) . . ?
O3 Nd1 Mo1 68.55(7) . 2_656 ?
O3 Nd1 Mo1 68.55(7) 2_656 . ?
O3 Nd1 Mo1 73.68(7) 2_656 2_656 ?
O3 Nd1 Mo2 25.97(7) 2_656 2_656 ?
O3 Nd1 Mo2 105.22(7) . 2_656 ?
O3 Nd1 O2 72.39(10) . . ?
O3 Nd1 O2 72.39(10) 2_656 2_656 ?
O3 Nd1 O2 135.45(10) . 2_656 ?
O3 Nd1 O2 135.44(10) 2_656 . ?
O3 Nd1 O3 131.07(14) . 2_656 ?
O3 Nd1 O4 72.26(9) . 2_656 ?
O3 Nd1 O4 87.34(9) 2_656 2_656 ?
O3 Nd1 O4 72.26(9) 2_656 . ?
O3 Nd1 O4 87.34(9) . . ?
O3 Nd1 O5 65.53(7) 2_656 . ?
O3 Nd1 O5 65.53(7) . . ?
O4 Nd1 Mo1 26.49(7) 2_656 2_656 ?
O4 Nd1 Mo1 103.47(7) 2_656 . ?
O4 Nd1 Mo1 103.47(7) . 2_656 ?
O4 Nd1 Mo1 26.49(7) . . ?
O4 Nd1 Mo2 73.79(7) 2_656 2_656 ?
O4 Nd1 Mo2 68.13(7) . 2_656 ?
O4 Nd1 O4 129.83(14) 2_656 . ?
O4 Nd1 O5 64.91(7) 2_656 . ?
O4 Nd1 O5 64.91(7) . . ?
O5 Nd1 Mo1 38.672(7) . 2_656 ?
O5 Nd1 Mo1 38.673(7) . . ?
O5 Nd1 Mo2 39.790(6) . 2_656 ?
Mo5 Nd2 Mo4 53.289(9) . . ?
Mo5 Nd2 Mo6 53.225(9) . . ?
Mo6 Nd2 Mo4 78.507(9) . . ?
O24 Nd2 Mo4 39.28(6) . . ?
O24 Nd2 Mo5 39.07(6) . . ?
O24 Nd2 Mo6 39.23(6) . . ?
O25 Nd2 Mo4 25.97(7) . . ?
O25 Nd2 Mo5 68.40(7) . . ?
O25 Nd2 Mo6 104.17(7) . . ?
O25 Nd2 O24 65.02(9) . . ?
O25 Nd2 O26 86.91(10) . . ?
O25 Nd2 O27 130.43(9) . . ?
O25 Nd2 O29 137.50(10) . . ?
O25 Nd2 O30 142.77(10) . . ?
O25 Nd2 O31 71.61(10) . . ?
O25 Nd2 O32 77.52(10) . . ?
O26 Nd2 Mo4 73.78(7) . . ?
O26 Nd2 Mo5 104.74(7) . . ?
O26 Nd2 Mo6 68.60(7) . . ?
O26 Nd2 O24 65.76(9) . . ?
O26 Nd2 O27 73.45(10) . . ?
O26 Nd2 O29 135.53(10) . . ?
O26 Nd2 O30 76.51(10) . . ?
O26 Nd2 O31 71.41(10) . . ?
O26 Nd2 O32 141.57(10) . . ?
O27 Nd2 Mo4 104.61(7) . . ?
O27 Nd2 Mo5 73.35(7) . . ?
O27 Nd2 Mo6 26.31(6) . . ?
O27 Nd2 O24 65.42(9) . . ?
O27 Nd2 O29 73.52(10) . . ?
O27 Nd2 O30 76.50(10) . . ?
O27 Nd2 O31 136.79(10) . . ?
O27 Nd2 O32 141.77(10) . . ?
O28 Nd2 Mo4 69.08(7) . . ?
O28 Nd2 Mo5 26.22(7) . . ?
O28 Nd2 Mo6 73.41(7) . . ?
O28 Nd2 O24 65.15(9) . . ?
O28 Nd2 O25 73.31(10) . . ?
O28 Nd2 O26 130.90(9) . . ?
O28 Nd2 O27 85.95(10) . . ?
O28 Nd2 O29 74.77(10) . . ?
O28 Nd2 O30 141.44(10) . . ?
O28 Nd2 O31 136.63(10) . . ?
O28 Nd2 O32 77.86(10) . . ?
O29 Nd2 Mo4 143.82(7) . . ?
O29 Nd2 Mo5 93.34(7) . . ?
O29 Nd2 Mo6 92.69(7) . . ?
O29 Nd2 O24 123.21(9) . . ?
O30 Nd2 Mo4 148.43(8) . . ?
O30 Nd2 Mo5 147.90(7) . . ?
O30 Nd2 Mo6 100.41(8) . . ?
O30 Nd2 O24 132.04(10) . . ?
O30 Nd2 O29 67.45(11) . . ?
O31 Nd2 Mo4 88.91(7) . . ?
O31 Nd2 Mo5 139.98(7) . . ?
O31 Nd2 Mo6 139.97(8) . . ?
O31 Nd2 O24 119.08(10) . . ?
O31 Nd2 O29 117.70(10) . . ?
O31 Nd2 O30 71.55(10) . . ?
O32 Nd2 Mo4 101.53(7) . . ?
O32 Nd2 Mo5 101.76(7) . . ?
O32 Nd2 Mo6 149.19(7) . . ?
O32 Nd2 O24 132.90(10) . . ?
O32 Nd2 O29 68.89(10) . . ?
O32 Nd2 O30 95.06(10) . . ?
O32 Nd2 O31 70.37(10) . . ?
Mo2 Mo1 Nd1 63.710(9) . . ?
O4 Mo1 Nd1 39.72(10) . . ?
O4 Mo1 Mo2 94.29(9) . . ?
O4 Mo1 O5 85.54(14) . . ?
O4 Mo1 O6 97.71(13) . 2_656 ?
O4 Mo1 O8 97.12(13) . . ?
O4 Mo1 O10 168.34(12) . . ?
O5 Mo1 Nd1 46.20(10) . . ?
O5 Mo1 Mo2 46.024(12) . . ?
O6 Mo1 Nd1 91.77(8) 2_656 . ?
O6 Mo1 Mo2 120.59(8) 2_656 . ?
O6 Mo1 O5 77.23(9) 2_656 . ?
O6 Mo1 O10 80.14(11) 2_656 . ?
O8 Mo1 Nd1 83.72(9) . . ?
O8 Mo1 Mo2 32.86(9) . . ?
O8 Mo1 O5 78.84(9) . . ?
O8 Mo1 O6 150.64(12) . 2_656 ?
O8 Mo1 O10 80.23(11) . . ?
O9 Mo1 Nd1 143.78(10) . . ?
O9 Mo1 Mo2 132.37(10) . . ?
O9 Mo1 O4 104.38(14) . . ?
O9 Mo1 O5 170.02(15) . . ?
O9 Mo1 O6 100.06(13) . 2_656 ?
O9 Mo1 O8 100.58(13) . . ?
O9 Mo1 O10 87.27(13) . . ?
O10 Mo1 Nd1 128.65(8) . . ?
O10 Mo1 Mo2 77.27(7) . . ?
O10 Mo1 O5 82.80(13) . . ?
Mo1 Mo2 Nd1 63.215(9) . . ?
O3 Mo2 Nd1 38.22(9) . . ?
O3 Mo2 Mo1 93.13(9) . . ?
O3 Mo2 O5 83.91(14) . . ?
O3 Mo2 O6 98.66(13) . . ?
O3 Mo2 O8 96.98(13) . . ?
O3 Mo2 O11 168.99(12) . . ?
O5 Mo2 Nd1 46.02(10) . . ?
O5 Mo2 Mo1 44.472(13) . . ?
O6 Mo2 Nd1 91.51(9) . . ?
O6 Mo2 Mo1 117.38(8) . . ?
O6 Mo2 O5 75.95(9) . . ?
O6 Mo2 O8 147.12(12) . . ?
O6 Mo2 O11 80.99(11) . . ?
O7 Mo2 Nd1 141.63(10) . . ?
O7 Mo2 Mo1 134.14(11) . . ?
O7 Mo2 O3 103.72(14) . . ?
O7 Mo2 O5 172.35(15) . . ?
O7 Mo2 O6 102.00(13) . . ?
O7 Mo2 O8 102.10(14) . . ?
O7 Mo2 O11 87.06(13) . . ?
O8 Mo2 Nd1 83.21(9) . . ?
O8 Mo2 Mo1 32.76(9) . . ?
O8 Mo2 O5 77.18(9) . . ?
O8 Mo2 O11 78.26(11) . . ?
O11 Mo2 Nd1 130.82(7) . . ?
O11 Mo2 Mo1 77.46(7) . . ?
O11 Mo2 O5 85.34(12) . . ?
O14 Mo3 Nd2 129.88(8) . . ?
O14 Mo3 O24 84.18(10) . . ?
O17 Mo3 Nd2 83.51(9) . . ?
O17 Mo3 O14 79.06(12) . . ?
O17 Mo3 O24 77.78(11) . . ?
O18 Mo3 Nd2 141.59(10) . . ?
O18 Mo3 O14 88.36(13) . . ?
O18 Mo3 O17 103.63(14) . . ?
O18 Mo3 O19 100.83(14) . . ?
O18 Mo3 O24 172.02(12) . . ?
O18 Mo3 O26 103.55(14) . . ?
O19 Mo3 Nd2 90.00(9) . . ?
O19 Mo3 O14 81.38(11) . . ?
O19 Mo3 O17 148.02(12) . . ?
O19 Mo3 O24 75.27(11) . . ?
O24 Mo3 Nd2 46.12(7) . . ?
O26 Mo3 Nd2 38.17(10) . . ?
O26 Mo3 O14 168.05(13) . . ?
O26 Mo3 O17 96.90(13) . . ?
O26 Mo3 O19 97.07(13) . . ?
O26 Mo3 O24 83.97(12) . . ?
Mo5 Mo4 Nd2 63.200(10) . . ?
O15 Mo4 Nd2 129.28(8) . . ?
O15 Mo4 Mo5 87.76(8) . . ?
O15 Mo4 O24 83.56(10) . . ?
O16 Mo4 Nd2 142.39(10) . . ?
O16 Mo4 Mo5 132.42(11) . . ?
O16 Mo4 O15 88.10(13) . . ?
O16 Mo4 O17 102.37(14) . . ?
O16 Mo4 O23 99.60(14) . . ?
O16 Mo4 O24 171.23(12) . . ?
O16 Mo4 O25 104.35(14) . . ?
O17 Mo4 Nd2 83.74(9) . . ?
O17 Mo4 Mo5 123.16(9) . . ?
O17 Mo4 O15 78.97(11) . . ?
O17 Mo4 O23 149.13(12) . . ?
O17 Mo4 O24 78.73(11) . . ?
O23 Mo4 Nd2 91.93(8) . . ?
O23 Mo4 Mo5 33.15(9) . . ?
O23 Mo4 O15 80.37(11) . . ?
O23 Mo4 O24 76.37(11) . . ?
O24 Mo4 Nd2 46.22(7) . . ?
O24 Mo4 Mo5 44.75(7) . . ?
O25 Mo4 Nd2 38.20(10) . . ?
O25 Mo4 Mo5 84.94(10) . . ?
O25 Mo4 O15 167.46(12) . . ?
O25 Mo4 O17 96.55(13) . . ?
O25 Mo4 O23 98.73(13) . . ?
O25 Mo4 O24 84.08(12) . . ?
Mo4 Mo5 Nd2 63.511(10) . . ?
Mo6 Mo5 Nd2 63.530(10) . . ?
Mo6 Mo5 Mo4 89.948(13) . . ?
O13 Mo5 Nd2 130.09(8) 2_656 . ?
O13 Mo5 Mo4 87.69(8) 2_656 . ?
O13 Mo5 Mo6 77.60(8) 2_656 . ?
O13 Mo5 O24 84.13(10) 2_656 . ?
O21 Mo5 Nd2 84.30(9) . . ?
O21 Mo5 Mo4 123.19(9) . . ?
O21 Mo5 Mo6 33.33(9) . . ?
O21 Mo5 O13 78.83(12) . 2_656 ?
O21 Mo5 O23 148.79(12) . . ?
O21 Mo5 O24 78.46(11) . . ?
O22 Mo5 Nd2 142.74(10) . . ?
O22 Mo5 Mo4 132.74(11) . . ?
O22 Mo5 Mo6 134.10(11) . . ?
O22 Mo5 O13 86.91(13) . 2_656 ?
O22 Mo5 O21 101.60(14) . . ?
O22 Mo5 O23 99.65(14) . . ?
O22 Mo5 O24 170.85(13) . . ?
O22 Mo5 O28 104.40(14) . . ?
O23 Mo5 Nd2 92.42(8) . . ?
O23 Mo5 Mo4 33.37(8) . . ?
O23 Mo5 Mo6 119.13(9) . . ?
O23 Mo5 O13 79.78(11) . 2_656 ?
O23 Mo5 O24 76.99(11) . . ?
O24 Mo5 Nd2 46.38(7) . . ?
O24 Mo5 Mo4 45.16(7) . . ?
O24 Mo5 Mo6 45.15(7) . . ?
O28 Mo5 Nd2 38.47(10) . . ?
O28 Mo5 Mo4 86.13(10) . . ?
O28 Mo5 Mo6 92.69(10) . . ?
O28 Mo5 O13 168.50(13) . 2_656 ?
O28 Mo5 O21 96.50(14) . . ?
O28 Mo5 O23 100.05(13) . . ?
O28 Mo5 O24 84.63(12) . . ?
Mo5 Mo6 Nd2 63.245(10) . . ?
O12 Mo6 Nd2 130.41(8) 2_656 . ?
O12 Mo6 Mo5 77.75(8) 2_656 . ?
O12 Mo6 O24 84.63(10) 2_656 . ?
O19 Mo6 Nd2 90.60(9) . . ?
O19 Mo6 Mo5 119.10(8) . . ?
O19 Mo6 O12 82.37(11) . 2_656 ?
O19 Mo6 O21 149.34(12) . . ?
O19 Mo6 O24 76.65(11) . . ?
O20 Mo6 Nd2 141.61(10) . . ?
O20 Mo6 Mo5 134.63(11) . . ?
O20 Mo6 O12 87.66(13) . 2_656 ?
O20 Mo6 O19 100.74(14) . . ?
O20 Mo6 O21 102.23(14) . . ?
O20 Mo6 O24 172.13(12) . . ?
O20 Mo6 O27 103.11(14) . . ?
O21 Mo6 Nd2 83.86(9) . . ?
O21 Mo6 Mo5 33.05(9) . . ?
O21 Mo6 O12 78.56(12) . 2_656 ?
O21 Mo6 O24 77.84(11) . . ?
O24 Mo6 Nd2 46.23(7) . . ?
O24 Mo6 Mo5 44.82(7) . . ?
O27 Mo6 Nd2 38.61(10) . . ?
O27 Mo6 Mo5 92.34(10) . . ?
O27 Mo6 O12 168.83(13) . 2_656 ?
O27 Mo6 O19 98.28(13) . . ?
O27 Mo6 O21 96.00(13) . . ?
O27 Mo6 O24 84.67(12) . . ?
C1 O1 Nd1 122.3(3) . . ?
C4 O2 Nd1 127.7(3) . . ?
Mo2 O3 Nd1 115.82(13) . . ?
Mo1 O4 Nd1 113.79(14) . . ?
Mo1 O5 Nd1 95.13(10) . . ?
Mo1 O5 Nd1 95.13(10) 2_656 . ?
Mo1 O5 Mo1 169.7(2) 2_656 . ?
Mo1 O5 Mo2 89.75(2) 2_656 . ?
Mo1 O5 Mo2 89.50(2) 2_656 2_656 ?
Mo1 O5 Mo2 89.75(2) . 2_656 ?
Mo1 O5 Mo2 89.50(2) . . ?
Mo2 O5 Nd1 94.19(10) 2_656 . ?
Mo2 O5 Nd1 94.19(10) . . ?
Mo2 O5 Mo2 171.6(2) 2_656 . ?
Mo2 O6 Mo1 114.32(14) . 2_656 ?
Mo1 O8 Mo2 114.38(14) . . ?
C7 O10 Mo1 129.6(3) . . ?
C7 O11 Mo2 128.6(3) . . ?
C8 O12 Mo6 129.1(3) . 2_656 ?
C8 O13 Mo5 128.1(3) . 2_656 ?
C9 O14 Mo3 129.2(3) . . ?
C9 O15 Mo4 128.8(3) . . ?
Mo3 O17 Mo4 114.29(14) . . ?
Mo6 O19 Mo3 116.28(15) . . ?
Mo5 O21 Mo6 113.63(14) . . ?
Mo5 O23 Mo4 113.48(14) . . ?
Mo3 O24 Nd2 93.87(9) . . ?
Mo4 O24 Nd2 94.49(10) . . ?
Mo4 O24 Mo3 89.13(10) . . ?
Mo5 O24 Nd2 94.54(10) . . ?
Mo5 O24 Mo3 171.58(14) . . ?
Mo5 O24 Mo4 90.09(10) . . ?
Mo5 O24 Mo6 90.03(10) . . ?
Mo6 O24 Nd2 94.54(10) . . ?
Mo6 O24 Mo3 89.42(10) . . ?
Mo6 O24 Mo4 170.93(14) . . ?
Mo4 O25 Nd2 115.84(14) . . ?
Mo3 O26 Nd2 115.85(14) . . ?
Mo6 O27 Nd2 115.08(14) . . ?
Mo5 O28 Nd2 115.31(14) . . ?
C16 O29 Nd2 126.6(3) . . ?
C19 O30 Nd2 132.4(3) . . ?
C22 O31 Nd2 143.4(3) . . ?
C25 O32 Nd2 126.0(3) . . ?
C1 N1 C2 120.9(4) . . ?
C1 N1 C3 120.9(4) . . ?
C3 N1 C2 118.3(4) . . ?
C4 N2 C5 121.1(4) . . ?
C4 N2 C6 122.1(4) . . ?
C6 N2 C5 116.7(4) . . ?
C16 N3 C17 120.8(4) . . ?
C16 N3 C18 122.6(4) . . ?
C18 N3 C17 116.5(4) . . ?
C19 N4 C20 120.6(4) . . ?
C19 N4 C21 120.8(4) . . ?
C20 N4 C21 118.3(4) . . ?
C22 N5 C23 121.9(4) . . ?
C22 N5 C24 120.4(4) . . ?
C24 N5 C23 117.5(4) . . ?
C25 N6 C26 120.8(4) . . ?
C25 N6 C27 121.3(4) . . ?
C27 N6 C26 117.9(4) . . ?
C28 N7 C29 122.0(4) . . ?
C28 N7 C30 121.8(5) . . ?
C30 N7 C29 115.7(5) . . ?
C31 N8 C32 121.1(5) . . ?
C31 N8 C33 121.0(5) . . ?
C33 N8 C32 117.6(5) . . ?
C39 N9 C40 122.1(4) . . ?
C39 N9 C41 121.0(4) . . ?
C41 N9 C40 116.8(4) . . ?
H10A N10 H10B 107.7 . . ?
C37 N10 H10A 108.8 . . ?
C37 N10 H10B 108.8 . . ?
C38 N10 H10A 108.8 . . ?
C38 N10 H10B 108.8 . . ?
C38 N10 C37 113.8(4) . . ?
C34 N11 C35 120.7(4) . . ?
C34 N11 C36 120.7(4) . . ?
C35 N11 C36 118.1(4) . . ?
H12A N12 H12B 107.9 . . ?
C42 N12 H12A 109.2 2_656 . ?
C42 N12 H12A 109.2 . . ?
C42 N12 H12B 109.2 2_656 . ?
C42 N12 H12B 109.2 . . ?
C42 N12 C42 112.2(5) . 2_656 ?
O1 C1 N1 124.6(4) . . ?
O1 C1 H1 117.7 . . ?
N1 C1 H1 117.7 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 N2 124.8(4) . . ?
O2 C4 H4 117.6 . . ?
N2 C4 H4 117.6 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O10 C7 C14 116.3(3) . . ?
O11 C7 O10 126.3(4) . . ?
O11 C7 C14 117.4(4) . . ?
O12 C8 O13 126.5(4) . . ?
O12 C8 C12 117.4(4) . . ?
O13 C8 C12 116.2(3) . . ?
O14 C9 O15 127.0(4) . . ?
O14 C9 C10 116.8(4) . . ?
O15 C9 C10 116.1(3) . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 C15 120.1(4) . . ?
C15 C10 C9 119.9(4) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C8 119.7(4) . . ?
C11 C12 C13 119.8(4) . . ?
C13 C12 C8 120.4(4) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C7 120.3(4) . . ?
C15 C14 C7 119.9(4) . . ?
C15 C14 C13 119.6(4) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 C10 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
O29 C16 N3 124.4(5) . . ?
O29 C16 H16 117.8 . . ?
N3 C16 H16 117.8 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O30 C19 N4 123.5(5) . . ?
O30 C19 H19 118.2 . . ?
N4 C19 H19 118.2 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O31 C22 N5 123.5(4) . . ?
O31 C22 H22 118.2 . . ?
N5 C22 H22 118.2 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O32 C25 N6 124.8(4) . . ?
O32 C25 H25 117.6 . . ?
N6 C25 H25 117.6 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O33 C28 N7 124.1(5) . . ?
O33 C28 H28 117.9 . . ?
N7 C28 H28 117.9 . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O34 C31 N8 125.6(6) . . ?
O34 C31 H31 117.2 . . ?
N8 C31 H31 117.2 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O36 C34 N11 124.0(4) . . ?
O36 C34 H34 118.0 . . ?
N11 C34 H34 118.0 . . ?
N11 C35 H35A 109.5 . . ?
N11 C35 H35B 109.5 . . ?
N11 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N11 C36 H36A 109.5 . . ?
N11 C36 H36B 109.5 . . ?
N11 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N10 C37 H37A 109.5 . . ?
N10 C37 H37B 109.5 . . ?
N10 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O35 C39 N9 124.8(5) . . ?
O35 C39 H39 117.6 . . ?
N9 C39 H39 117.6 . . ?
N9 C40 H40A 109.5 . . ?
N9 C40 H40B 109.5 . . ?
N9 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N9 C41 H41A 109.5 . . ?
N9 C41 H41B 109.5 . . ?
N9 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N12 C42 H42A 109.5 . . ?
N12 C42 H42B 109.5 . . ?
N12 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
