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#$Date: 2024-04-05 02:32:22 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290968 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715235.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715235
loop_
_publ_author_name
'Jiao, Yushu'
'Sanz, Sergio'
'Koláčná, Lucie'
'van Leusen, Jan'
'Izarova, Natalya V.'
'Sarwar, Sidra'
'Ludvík, Jiří'
'Kögerler, Paul'
_publ_section_title
;
 Coordination-triggered redox activity of early and late lanthanide
 calix[4]arene complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4930
_journal_page_last               4936
_journal_paper_doi               10.1039/d3dt03828a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C83 H144 Cl2 Mo5 N3 Nd O22'
_chemical_formula_weight         2230.84
_chemical_name_systematic        (N(nBu)4)2[NdIIIL{Mo5O13(OMe)4(NO)}]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-05 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   67.598(14)
_cell_length_b                   12.541(3)
_cell_length_c                   23.425(5)
_cell_measurement_reflns_used    22178
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      1.81
_cell_volume                     19311(8)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Diamond 4'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       80
_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            87889
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.278
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7013
_exptl_absorpt_correction_T_min  0.4109
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian 
integration. 
Afterwards scaling of reflection intensities was 
performed within STOE LANA. 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             9144
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         16875
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+149.1847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13308
_reflns_number_total             16875
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03828a2.cif
_cod_data_source_block           ndmo_a
_cod_depositor_comments
'Adding full bibliography for 7715231--7715236.cif.'
_cod_original_cell_volume        19311(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7715235
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.622
_shelx_estimated_absorpt_t_max   0.883
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'
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 0.62748(2) 0.73303(2) 0.58386(2) 0.01697(9) Uani 1 1 d . . . . .
Mo1 Mo 0.71432(2) 0.77476(4) 0.61367(2) 0.02539(13) Uani 1 1 d . . . . .
Mo2 Mo 0.68019(2) 0.58378(4) 0.63388(2) 0.02043(12) Uani 1 1 d . . . . .
Mo3 Mo 0.67866(2) 0.81870(4) 0.69368(2) 0.02234(13) Uani 1 1 d . . . . .
Mo4 Mo 0.67200(2) 0.92876(4) 0.56524(2) 0.02265(13) Uani 1 1 d . . . . .
Mo5 Mo 0.67333(2) 0.69646(4) 0.50618(2) 0.02084(12) Uani 1 1 d . . . . .
O1C O 0.68230(6) 0.7610(3) 0.60162(17) 0.0215(9) Uani 1 1 d . . . . .
O1M O 0.75947(7) 0.7870(4) 0.6331(2) 0.0434(12) Uani 1 1 d . . . . .
N1M N 0.74087(8) 0.7836(4) 0.6246(2) 0.0300(12) Uani 1 1 d . . . . .
O2T O 0.68657(6) 0.4589(3) 0.66032(19) 0.0314(10) Uani 1 1 d . . . . .
O3T O 0.68436(7) 0.8651(4) 0.76353(19) 0.0344(11) Uani 1 1 d . . . . .
O4T O 0.67286(6) 1.0564(3) 0.5403(2) 0.0323(10) Uani 1 1 d . . . . .
O5T O 0.67498(6) 0.6515(3) 0.43872(19) 0.0307(10) Uani 1 1 d . . . . .
O23 O 0.68504(6) 0.6705(3) 0.70331(17) 0.0248(9) Uani 1 1 d . . . . .
O25 O 0.68120(6) 0.5724(3) 0.55329(18) 0.0243(9) Uani 1 1 d . . . . .
O34 O 0.67907(6) 0.9466(3) 0.64840(18) 0.0244(9) Uani 1 1 d . . . . .
O45 O 0.67461(6) 0.8473(3) 0.49761(17) 0.0242(9) Uani 1 1 d . . . . .
O2N1 O 0.65371(6) 0.5898(3) 0.61908(17) 0.0215(9) Uani 1 1 d . . . . .
O3N1 O 0.65248(6) 0.8010(3) 0.67452(18) 0.0241(9) Uani 1 1 d . . . . .
O4N1 O 0.64655(6) 0.8984(3) 0.55981(17) 0.0231(9) Uani 1 1 d . . . . .
O5N1 O 0.64758(6) 0.6919(3) 0.50706(16) 0.0210(8) Uani 1 1 d . . . . .
O12M O 0.71311(6) 0.6226(3) 0.64119(19) 0.0271(9) Uani 1 1 d . . . . .
O13M O 0.71197(6) 0.8240(3) 0.69279(18) 0.0256(9) Uani 1 1 d . . . . .
O14M O 0.70661(6) 0.9206(3) 0.58194(19) 0.0290(10) Uani 1 1 d . . . . .
O15M O 0.70760(6) 0.7186(3) 0.53114(18) 0.0246(9) Uani 1 1 d . . . . .
C12M C 0.72865(10) 0.5650(6) 0.6761(4) 0.058(2) Uani 1 1 d . . . . .
H12A H 0.723762 0.493362 0.682444 0.087 Uiso 1 1 calc R U . . .
H12B H 0.739993 0.559442 0.656746 0.087 Uiso 1 1 calc R U . . .
H12C H 0.733269 0.601041 0.713987 0.087 Uiso 1 1 calc R U . . .
C13M C 0.72703(11) 0.8551(9) 0.7419(4) 0.072(3) Uani 1 1 d . . . . .
H13A H 0.720652 0.874799 0.773881 0.108 Uiso 1 1 calc R U . . .
H13B H 0.736478 0.795773 0.754444 0.108 Uiso 1 1 calc R U . . .
H13C H 0.734478 0.916415 0.731556 0.108 Uiso 1 1 calc R U . . .
C14M C 0.71891(12) 0.9920(6) 0.5625(5) 0.061(3) Uani 1 1 d . . . . .
H14A H 0.711237 1.057344 0.549288 0.092 Uiso 1 1 calc R U . . .
H14B H 0.730649 1.009107 0.594494 0.092 Uiso 1 1 calc R U . . .
H14C H 0.723648 0.960775 0.529684 0.092 Uiso 1 1 calc R U . . .
C15M C 0.72108(10) 0.6568(6) 0.5068(3) 0.0371(16) Uani 1 1 d . . . . .
H15A H 0.714543 0.638512 0.466138 0.056 Uiso 1 1 calc R U . . .
H15B H 0.733498 0.697736 0.507753 0.056 Uiso 1 1 calc R U . . .
H15C H 0.724550 0.591252 0.529781 0.056 Uiso 1 1 calc R U . . .
O1 O 0.60628(5) 0.6043(3) 0.54567(16) 0.0171(8) Uani 1 1 d . . . . .
O2 O 0.62098(5) 0.6378(3) 0.67673(16) 0.0188(8) Uani 1 1 d . . . . .
O3 O 0.60546(6) 0.8383(3) 0.61184(16) 0.0185(8) Uani 1 1 d . . . . .
O4 O 0.60640(5) 0.8235(3) 0.48987(16) 0.0183(8) Uani 1 1 d . . . . .
C2M C 0.63620(9) 0.5991(5) 0.7260(3) 0.0240(13) Uani 1 1 d . . . . .
H2MA H 0.649707 0.607333 0.717968 0.036 Uiso 1 1 calc R U . . .
H2MB H 0.635550 0.640048 0.761185 0.036 Uiso 1 1 calc R U . . .
H2MC H 0.633705 0.523585 0.732507 0.036 Uiso 1 1 calc R U . . .
C4M C 0.61458(9) 0.8655(5) 0.4432(2) 0.0239(13) Uani 1 1 d . . . . .
H4MA H 0.629435 0.858654 0.453580 0.036 Uiso 1 1 calc R U . . .
H4MB H 0.609032 0.825673 0.407024 0.036 Uiso 1 1 calc R U . . .
H4MC H 0.610876 0.940914 0.437144 0.036 Uiso 1 1 calc R U . . .
C101 C 0.58975(8) 0.5437(4) 0.5273(2) 0.0189(12) Uani 1 1 d . . . . .
C102 C 0.57729(8) 0.5581(4) 0.4704(2) 0.0190(12) Uani 1 1 d . . . . .
C103 C 0.56003(8) 0.4954(4) 0.4532(2) 0.0193(12) Uani 1 1 d . . . . .
H10A H 0.551631 0.506513 0.415100 0.023 Uiso 1 1 calc R U . . .
C104 C 0.55420(8) 0.4172(4) 0.4882(3) 0.0191(12) Uani 1 1 d . . . . .
C105 C 0.56742(8) 0.4046(4) 0.5442(2) 0.0193(12) Uani 1 1 d . . . . .
H10B H 0.564264 0.351073 0.569320 0.023 Uiso 1 1 calc R U . . .
C106 C 0.58454(9) 0.4649(4) 0.5644(2) 0.0195(12) Uani 1 1 d . . . . .
C107 C 0.53444(9) 0.3535(5) 0.4724(3) 0.0243(13) Uani 1 1 d . . . . .
C108 C 0.52072(10) 0.3836(5) 0.5145(3) 0.0341(15) Uani 1 1 d . . . . .
H10C H 0.517717 0.460136 0.511225 0.051 Uiso 1 1 calc R U . . .
H10D H 0.507992 0.343161 0.503891 0.051 Uiso 1 1 calc R U . . .
H10E H 0.527788 0.366660 0.554937 0.051 Uiso 1 1 calc R U . . .
C109 C 0.53871(9) 0.2341(4) 0.4789(3) 0.0265(14) Uani 1 1 d . . . . .
H10F H 0.525851 0.194775 0.468594 0.040 Uiso 1 1 calc R U . . .
H10G H 0.547394 0.212718 0.452756 0.040 Uiso 1 1 calc R U . . .
H10H H 0.545643 0.218272 0.519654 0.040 Uiso 1 1 calc R U . . .
C110 C 0.52254(10) 0.3747(5) 0.4094(3) 0.0360(17) Uani 1 1 d . . . . .
H11A H 0.519635 0.451073 0.404306 0.054 Uiso 1 1 calc R U . . .
H11B H 0.530639 0.351707 0.381984 0.054 Uiso 1 1 calc R U . . .
H11C H 0.509728 0.334755 0.401699 0.054 Uiso 1 1 calc R U . . .
C201 C 0.60134(8) 0.6279(4) 0.6860(2) 0.0182(12) Uani 1 1 d . . . . .
C202 C 0.58991(8) 0.5379(4) 0.6658(2) 0.0174(11) Uani 1 1 d . . . . .
C203 C 0.57112(8) 0.5261(4) 0.6804(2) 0.0194(12) Uani 1 1 d . . . . .
H20A H 0.563367 0.463589 0.667933 0.023 Uiso 1 1 calc R U . . .
C204 C 0.56333(8) 0.6023(4) 0.7123(2) 0.0165(11) Uani 1 1 d . . . . .
C205 C 0.57469(8) 0.6939(4) 0.7288(2) 0.0186(12) Uani 1 1 d . . . . .
H20B H 0.569495 0.748044 0.749590 0.022 Uiso 1 1 calc R U . . .
C206 C 0.59377(8) 0.7085(4) 0.7153(2) 0.0155(11) Uani 1 1 d . . . . .
C207 C 0.54337(9) 0.5803(5) 0.7314(3) 0.0220(12) Uani 1 1 d . . . . .
C208 C 0.52701(9) 0.5341(5) 0.6809(3) 0.0286(14) Uani 1 1 d . . . . .
H20C H 0.532164 0.468878 0.666403 0.043 Uiso 1 1 calc R U . . .
H20D H 0.514813 0.517313 0.695024 0.043 Uiso 1 1 calc R U . . .
H20E H 0.523610 0.586376 0.649072 0.043 Uiso 1 1 calc R U . . .
C209 C 0.53492(9) 0.6827(5) 0.7535(3) 0.0293(14) Uani 1 1 d . . . . .
H20F H 0.545225 0.713273 0.785897 0.044 Uiso 1 1 calc R U . . .
H20G H 0.531486 0.734464 0.721404 0.044 Uiso 1 1 calc R U . . .
H20H H 0.522689 0.665401 0.767356 0.044 Uiso 1 1 calc R U . . .
C210 C 0.54781(9) 0.4998(5) 0.7827(3) 0.0261(13) Uani 1 1 d . . . . .
H21A H 0.558261 0.529024 0.815154 0.039 Uiso 1 1 calc R U . . .
H21B H 0.535331 0.486681 0.796103 0.039 Uiso 1 1 calc R U . . .
H21C H 0.552652 0.432706 0.769421 0.039 Uiso 1 1 calc R U . . .
C301 C 0.59500(8) 0.9096(4) 0.6340(2) 0.0153(11) Uani 1 1 d . . . . .
C302 C 0.59394(8) 0.9026(4) 0.6931(2) 0.0179(12) Uani 1 1 d . . . . .
C303 C 0.58308(8) 0.9788(4) 0.7155(2) 0.0191(12) Uani 1 1 d . . . . .
H30A H 0.582535 0.973868 0.755546 0.023 Uiso 1 1 calc R U . . .
C304 C 0.57281(8) 1.0633(4) 0.6819(2) 0.0187(12) Uani 1 1 d . . . . .
C305 C 0.57427(8) 1.0683(4) 0.6233(2) 0.0175(12) Uani 1 1 d . . . . .
H30B H 0.567544 1.124577 0.599227 0.021 Uiso 1 1 calc R U . . .
C306 C 0.58520(8) 0.9940(4) 0.5988(2) 0.0179(11) Uani 1 1 d . . . . .
C307 C 0.56062(9) 1.1416(5) 0.7095(3) 0.0265(13) Uani 1 1 d . . . . .
C308 C 0.54997(10) 1.2252(5) 0.6672(3) 0.0280(14) Uani 1 1 d . U . . .
H30C H 0.540848 1.190454 0.633701 0.042 Uiso 1 1 calc R U . . .
H30D H 0.542045 1.271749 0.687059 0.042 Uiso 1 1 calc R U . . .
H30E H 0.560083 1.267663 0.653366 0.042 Uiso 1 1 calc R U . . .
C309 C 0.54388(11) 1.0812(6) 0.7314(3) 0.0431(18) Uani 1 1 d . U . . .
H30F H 0.550136 1.025673 0.759184 0.065 Uiso 1 1 calc R U . . .
H30G H 0.536480 1.131302 0.750864 0.065 Uiso 1 1 calc R U . . .
H30H H 0.534415 1.048368 0.697876 0.065 Uiso 1 1 calc R U . . .
C310 C 0.57466(12) 1.1967(6) 0.7611(4) 0.051(2) Uani 1 1 d . U . . .
H31A H 0.581689 1.143059 0.788969 0.077 Uiso 1 1 calc R U . . .
H31B H 0.584704 1.239333 0.746963 0.077 Uiso 1 1 calc R U . . .
H31C H 0.566666 1.243419 0.780656 0.077 Uiso 1 1 calc R U . . .
C401 C 0.58485(8) 0.8323(4) 0.4761(2) 0.0165(11) Uani 1 1 d . . . . .
C402 C 0.57586(8) 0.9234(4) 0.4936(2) 0.0176(11) Uani 1 1 d . . . . .
C403 C 0.55505(8) 0.9360(4) 0.4715(2) 0.0171(11) Uani 1 1 d . . . . .
H40A H 0.548624 0.997242 0.482805 0.020 Uiso 1 1 calc R U . . .
C404 C 0.54324(8) 0.8635(4) 0.4338(2) 0.0176(11) Uani 1 1 d . . . . .
C405 C 0.55254(8) 0.7693(4) 0.4222(2) 0.0194(12) Uani 1 1 d . . . . .
H40B H 0.544528 0.715314 0.399309 0.023 Uiso 1 1 calc R U . . .
C406 C 0.57350(8) 0.7525(4) 0.4435(2) 0.0166(11) Uani 1 1 d . . . . .
C407 C 0.52077(8) 0.8876(4) 0.4053(3) 0.0212(12) Uani 1 1 d . . . . .
C408 C 0.51958(9) 0.9865(5) 0.3660(3) 0.0279(14) Uani 1 1 d . . . . .
H40C H 0.527087 0.973065 0.335599 0.042 Uiso 1 1 calc R U . . .
H40D H 0.505310 1.001738 0.347351 0.042 Uiso 1 1 calc R U . . .
H40E H 0.525563 1.047724 0.389812 0.042 Uiso 1 1 calc R U . . .
C409 C 0.50908(9) 0.9082(5) 0.4527(3) 0.0323(15) Uani 1 1 d . . . . .
H40F H 0.509872 0.845000 0.477778 0.048 Uiso 1 1 calc R U . . .
H40G H 0.515061 0.969377 0.476652 0.048 Uiso 1 1 calc R U . . .
H40H H 0.494808 0.923391 0.434191 0.048 Uiso 1 1 calc R U . . .
C410 C 0.51046(9) 0.7936(5) 0.3672(3) 0.0313(15) Uani 1 1 d . . . . .
H41A H 0.517709 0.778883 0.336422 0.047 Uiso 1 1 calc R U . . .
H41B H 0.510819 0.730187 0.391899 0.047 Uiso 1 1 calc R U . . .
H41C H 0.496289 0.812046 0.349193 0.047 Uiso 1 1 calc R U . . .
C1C2 C 0.59690(8) 0.4543(4) 0.6273(2) 0.0210(12) Uani 1 1 d . . . . .
H1CA H 0.611523 0.464459 0.628634 0.025 Uiso 1 1 calc R U . . .
H1CB H 0.595074 0.382053 0.642286 0.025 Uiso 1 1 calc R U . . .
C2C3 C 0.60491(8) 0.8142(4) 0.7306(2) 0.0174(11) Uani 1 1 d . . . . .
H2CA H 0.605918 0.831061 0.772424 0.021 Uiso 1 1 calc R U . . .
H2CB H 0.618881 0.807999 0.724547 0.021 Uiso 1 1 calc R U . . .
C3C4 C 0.58766(8) 1.0042(4) 0.5365(2) 0.0194(12) Uani 1 1 d . . . . .
H3CA H 0.602279 0.997270 0.536929 0.023 Uiso 1 1 calc R U . . .
H3CB H 0.583295 1.076615 0.522046 0.023 Uiso 1 1 calc R U . . .
C4C1 C 0.58240(8) 0.6452(4) 0.4316(2) 0.0162(11) Uani 1 1 d . . . . .
H4CA H 0.577012 0.625507 0.389957 0.019 Uiso 1 1 calc R U . . .
H4CB H 0.597367 0.651594 0.438496 0.019 Uiso 1 1 calc R U . . .
N1 N 0.63519(7) 0.3286(3) 0.4771(2) 0.0190(10) Uani 1 1 d . . . . .
C111 C 0.63394(9) 0.4465(5) 0.4585(3) 0.0311(15) Uani 1 1 d . . . . .
H11D H 0.619971 0.472718 0.456276 0.037 Uiso 1 1 calc R U . . .
H11E H 0.643330 0.488475 0.489070 0.037 Uiso 1 1 calc R U . . .
C112 C 0.63930(12) 0.4656(6) 0.3994(3) 0.052(2) Uani 1 1 d . . . . .
H11F H 0.654175 0.476394 0.406300 0.062 Uiso 1 1 calc R U . . .
H11G H 0.635817 0.400780 0.374999 0.062 Uiso 1 1 calc R U . . .
C113 C 0.62880(12) 0.5587(6) 0.3660(3) 0.050(2) Uani 1 1 d . . . . .
H11H H 0.628421 0.617885 0.393653 0.060 Uiso 1 1 calc R U . . .
H11I H 0.636739 0.582993 0.337856 0.060 Uiso 1 1 calc R U . . .
C114 C 0.60798(13) 0.5344(8) 0.3337(4) 0.072(3) Uani 1 1 d . . . . .
H11J H 0.601830 0.598137 0.312629 0.108 Uiso 1 1 calc R U . . .
H11K H 0.608250 0.476900 0.305554 0.108 Uiso 1 1 calc R U . . .
H11L H 0.599928 0.511808 0.361376 0.108 Uiso 1 1 calc R U . . .
C121 C 0.65505(9) 0.2799(5) 0.4699(3) 0.0254(13) Uani 1 1 d . . . . .
H12D H 0.655291 0.283241 0.427812 0.030 Uiso 1 1 calc R U . . .
H12E H 0.655194 0.203599 0.480878 0.030 Uiso 1 1 calc R U . . .
C122 C 0.67447(9) 0.3317(5) 0.5055(3) 0.0322(15) Uani 1 1 d . . . . .
H12F H 0.673956 0.409721 0.498768 0.039 Uiso 1 1 calc R U . . .
H12G H 0.675723 0.318781 0.547893 0.039 Uiso 1 1 calc R U . . .
C123 C 0.69261(10) 0.2848(5) 0.4869(3) 0.0333(15) Uani 1 1 d . . . . .
H12H H 0.691014 0.297241 0.444349 0.040 Uiso 1 1 calc R U . . .
H12I H 0.692797 0.206735 0.493366 0.040 Uiso 1 1 calc R U . . .
C124 C 0.71278(11) 0.3311(6) 0.5197(4) 0.049(2) Uani 1 1 d . . . . .
H12J H 0.723869 0.297600 0.505726 0.073 Uiso 1 1 calc R U . . .
H12K H 0.712869 0.408189 0.512787 0.073 Uiso 1 1 calc R U . . .
H12L H 0.714654 0.317606 0.561846 0.073 Uiso 1 1 calc R U . . .
C131 C 0.63342(9) 0.3234(4) 0.5402(3) 0.0244(13) Uani 1 1 d . . . . .
H13D H 0.644067 0.369420 0.564301 0.029 Uiso 1 1 calc R U . . .
H13E H 0.620051 0.352953 0.542551 0.029 Uiso 1 1 calc R U . . .
C132 C 0.63544(10) 0.2130(5) 0.5664(3) 0.0319(15) Uani 1 1 d . . . . .
H13F H 0.649710 0.188834 0.571874 0.038 Uiso 1 1 calc R U . . .
H13G H 0.626719 0.163303 0.538572 0.038 Uiso 1 1 calc R U . . .
C133 C 0.62948(12) 0.2086(6) 0.6247(3) 0.0427(18) Uani 1 1 d . . . . .
H13H H 0.615062 0.230000 0.619018 0.051 Uiso 1 1 calc R U . . .
H13I H 0.637891 0.259776 0.652175 0.051 Uiso 1 1 calc R U . . .
C134 C 0.63234(11) 0.0973(6) 0.6511(3) 0.0417(18) Uani 1 1 d . . . . .
H13J H 0.628359 0.097122 0.688728 0.063 Uiso 1 1 calc R U . . .
H13K H 0.623845 0.046687 0.624226 0.063 Uiso 1 1 calc R U . . .
H13L H 0.646656 0.076440 0.657357 0.063 Uiso 1 1 calc R U . . .
C141 C 0.61823(9) 0.2640(4) 0.4373(3) 0.0227(13) Uani 1 1 d . . . . .
H14D H 0.618645 0.277816 0.395940 0.027 Uiso 1 1 calc R U . . .
H14E H 0.621088 0.187260 0.444993 0.027 Uiso 1 1 calc R U . . .
C142 C 0.59672(8) 0.2874(4) 0.4443(2) 0.0188(12) Uani 1 1 d . . . . .
H14F H 0.595358 0.364423 0.451706 0.023 Uiso 1 1 calc R U . . .
H14G H 0.594228 0.247504 0.478425 0.023 Uiso 1 1 calc R U . . .
C143 C 0.58095(9) 0.2547(5) 0.3888(3) 0.0239(13) Uani 1 1 d . . . . .
H14H H 0.567327 0.278004 0.392568 0.029 Uiso 1 1 calc R U . . .
H14I H 0.583993 0.292550 0.354709 0.029 Uiso 1 1 calc R U . . .
C144 C 0.58034(10) 0.1345(5) 0.3765(3) 0.0281(14) Uani 1 1 d . . . . .
H14J H 0.569978 0.119487 0.340535 0.042 Uiso 1 1 calc R U . . .
H14K H 0.593664 0.110951 0.371595 0.042 Uiso 1 1 calc R U . . .
H14L H 0.576978 0.096388 0.409499 0.042 Uiso 1 1 calc R U . . .
N2 N 0.68495(7) 0.8159(4) 0.3118(2) 0.0246(11) Uani 1 1 d . . . . .
C211 C 0.69834(9) 0.8390(5) 0.2692(3) 0.0297(14) Uani 1 1 d . . . . .
H21D H 0.700510 0.917064 0.268480 0.036 Uiso 1 1 calc R U . . .
H21E H 0.711781 0.805608 0.284746 0.036 Uiso 1 1 calc R U . . .
C212 C 0.69048(11) 0.8017(7) 0.2068(3) 0.0419(18) Uani 1 1 d . . . . .
H21F H 0.677106 0.835167 0.190337 0.050 Uiso 1 1 calc R U . . .
H21G H 0.688513 0.723493 0.206588 0.050 Uiso 1 1 calc R U . . .
C213 C 0.70515(12) 0.8299(7) 0.1682(3) 0.049(2) Uani 1 1 d . . . . .
H21H H 0.698768 0.810583 0.127095 0.059 Uiso 1 1 calc R U . . .
H21I H 0.707404 0.907952 0.169712 0.059 Uiso 1 1 calc R U . . .
C214 C 0.72553(12) 0.7742(6) 0.1865(3) 0.048(2) Uani 1 1 d . . . . .
H21J H 0.734177 0.795516 0.160224 0.072 Uiso 1 1 calc R U . . .
H21K H 0.732123 0.794298 0.226912 0.072 Uiso 1 1 calc R U . . .
H21L H 0.723479 0.696845 0.184259 0.072 Uiso 1 1 calc R U . . .
C221 C 0.69707(9) 0.8426(5) 0.3730(3) 0.0285(14) Uani 1 1 d . . . . .
H22A H 0.709624 0.799002 0.381232 0.034 Uiso 1 1 calc R U . . .
H22B H 0.688997 0.820689 0.401285 0.034 Uiso 1 1 calc R U . . .
C222 C 0.70313(12) 0.9592(6) 0.3848(3) 0.0460(19) Uani 1 1 d . . . . .
H22C H 0.696367 1.000876 0.349751 0.055 Uiso 1 1 calc R U . . .
H22D H 0.697458 0.983879 0.417790 0.055 Uiso 1 1 calc R U . . .
C223 C 0.72417(14) 0.9857(7) 0.3982(4) 0.066(2) Uani 1 1 d . U . . .
H22E H 0.729604 0.968424 0.363498 0.079 Uiso 1 1 calc R U . . .
H22F H 0.731249 0.939234 0.430709 0.079 Uiso 1 1 calc R U . . .
C224 C 0.72970(16) 1.1024(8) 0.4156(5) 0.078(3) Uani 1 1 d . U . . .
H22G H 0.744494 1.111272 0.423742 0.117 Uiso 1 1 calc R U . . .
H22H H 0.723230 1.149659 0.383275 0.117 Uiso 1 1 calc R U . . .
H22I H 0.724880 1.120368 0.450718 0.117 Uiso 1 1 calc R U . . .
C231 C 0.67865(9) 0.6996(5) 0.3097(3) 0.0269(14) Uani 1 1 d . . . . .
H23A H 0.670304 0.688710 0.338768 0.032 Uiso 1 1 calc R U . . .
H23B H 0.669821 0.685021 0.270403 0.032 Uiso 1 1 calc R U . . .
C232 C 0.69556(10) 0.6182(5) 0.3214(3) 0.0306(14) Uani 1 1 d . . . . .
H23C H 0.704474 0.630517 0.360810 0.037 Uiso 1 1 calc R U . . .
H23D H 0.703900 0.626309 0.292068 0.037 Uiso 1 1 calc R U . . .
C233 C 0.68701(11) 0.5061(5) 0.3182(3) 0.0379(16) Uani 1 1 d . . . . .
H23E H 0.679256 0.491712 0.277557 0.045 Uiso 1 1 calc R U . . .
H23F H 0.677463 0.500856 0.344310 0.045 Uiso 1 1 calc R U . . .
C234 C 0.70374(12) 0.4213(5) 0.3362(3) 0.0451(19) Uani 1 1 d . . . . .
H23G H 0.697515 0.350319 0.333434 0.068 Uiso 1 1 calc R U . . .
H23H H 0.713075 0.425156 0.309912 0.068 Uiso 1 1 calc R U . . .
H23I H 0.711282 0.434299 0.376661 0.068 Uiso 1 1 calc R U . . .
C241 C 0.66595(10) 0.8845(5) 0.2949(3) 0.0325(15) Uani 1 1 d . . . . .
H24A H 0.670211 0.959824 0.293793 0.039 Uiso 1 1 calc R U . . .
H24B H 0.658572 0.864717 0.254636 0.039 Uiso 1 1 calc R U . . .
C242 C 0.65127(10) 0.8766(5) 0.3348(3) 0.0345(15) Uani 1 1 d . . . . .
H24C H 0.659009 0.874251 0.376253 0.041 Uiso 1 1 calc R U . . .
H24D H 0.643302 0.809882 0.326301 0.041 Uiso 1 1 calc R U . . .
C243 C 0.63687(10) 0.9718(5) 0.3258(3) 0.0336(15) Uani 1 1 d . . . . .
H24E H 0.625139 0.955446 0.342895 0.040 Uiso 1 1 calc R U . . .
H24F H 0.631600 0.983814 0.283149 0.040 Uiso 1 1 calc R U . . .
C244 C 0.64717(12) 1.0733(6) 0.3537(4) 0.052(2) Uani 1 1 d . . . . .
H24G H 0.637354 1.132082 0.346809 0.077 Uiso 1 1 calc R U . . .
H24H H 0.652163 1.062321 0.396089 0.077 Uiso 1 1 calc R U . . .
H24I H 0.658623 1.090689 0.336343 0.077 Uiso 1 1 calc R U . . .
C1D C 0.55054(13) 0.7646(7) 0.5833(3) 0.057(2) Uani 1 1 d . . . . .
H1DA H 0.556870 0.806326 0.556423 0.068 Uiso 1 1 calc R U . . .
H1DB H 0.561564 0.738995 0.616094 0.068 Uiso 1 1 calc R U . . .
Cl1D Cl 0.53425(5) 0.84753(16) 0.61136(9) 0.0792(9) Uani 1 1 d . . . . .
Cl2D Cl 0.53807(3) 0.65590(14) 0.54599(8) 0.0413(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Nd1 O1 97.99(14) . . ?
O3 Nd1 O2N1 143.32(13) . . ?
O1 Nd1 O2N1 87.25(13) . . ?
O3 Nd1 O3N1 85.05(13) . . ?
O1 Nd1 O3N1 146.08(13) . . ?
O2N1 Nd1 O3N1 71.65(13) . . ?
O3 Nd1 O5N1 147.26(13) . . ?
O1 Nd1 O5N1 88.19(13) . . ?
O2N1 Nd1 O5N1 68.72(12) . . ?
O3N1 Nd1 O5N1 107.39(13) . . ?
O3 Nd1 O4N1 89.43(13) . . ?
O1 Nd1 O4N1 144.37(13) . . ?
O2N1 Nd1 O4N1 107.21(12) . . ?
O3N1 Nd1 O4N1 69.02(12) . . ?
O5N1 Nd1 O4N1 68.39(12) . . ?
O3 Nd1 O4 73.38(13) . . ?
O1 Nd1 O4 78.40(13) . . ?
O2N1 Nd1 O4 142.70(12) . . ?
O3N1 Nd1 O4 133.84(12) . . ?
O5N1 Nd1 O4 76.51(12) . . ?
O4N1 Nd1 O4 70.43(12) . . ?
O3 Nd1 O2 76.62(13) . . ?
O1 Nd1 O2 77.47(13) . . ?
O2N1 Nd1 O2 69.12(12) . . ?
O3N1 Nd1 O2 70.37(12) . . ?
O5N1 Nd1 O2 135.90(12) . . ?
O4N1 Nd1 O2 137.94(12) . . ?
O4 Nd1 O2 138.04(11) . . ?
N1M Mo1 O13M 98.3(2) . . ?
N1M Mo1 O14M 99.5(2) . . ?
O13M Mo1 O14M 89.55(17) . . ?
N1M Mo1 O15M 99.0(2) . . ?
O13M Mo1 O15M 162.60(16) . . ?
O14M Mo1 O15M 88.98(17) . . ?
N1M Mo1 O12M 97.42(19) . . ?
O13M Mo1 O12M 88.73(17) . . ?
O14M Mo1 O12M 163.04(16) . . ?
O15M Mo1 O12M 87.64(17) . . ?
N1M Mo1 O1C 178.7(2) . . ?
O13M Mo1 O1C 81.33(16) . . ?
O14M Mo1 O1C 81.70(15) . . ?
O15M Mo1 O1C 81.30(16) . . ?
O12M Mo1 O1C 81.36(15) . . ?
O2T Mo2 O2N1 105.87(19) . . ?
O2T Mo2 O25 103.07(19) . . ?
O2N1 Mo2 O25 94.50(18) . . ?
O2T Mo2 O23 103.54(19) . . ?
O2N1 Mo2 O23 96.25(17) . . ?
O25 Mo2 O23 147.25(17) . . ?
O2T Mo2 O12M 90.52(18) . . ?
O2N1 Mo2 O12M 163.56(16) . . ?
O25 Mo2 O12M 80.11(16) . . ?
O23 Mo2 O12M 80.91(16) . . ?
O2T Mo2 O1C 162.32(17) . . ?
O2N1 Mo2 O1C 91.81(15) . . ?
O25 Mo2 O1C 74.67(15) . . ?
O23 Mo2 O1C 74.16(15) . . ?
O12M Mo2 O1C 71.80(14) . . ?
O3T Mo3 O3N1 106.4(2) . . ?
O3T Mo3 O23 103.1(2) . . ?
O3N1 Mo3 O23 95.45(17) . . ?
O3T Mo3 O34 102.5(2) . . ?
O3N1 Mo3 O34 96.23(17) . . ?
O23 Mo3 O34 147.51(17) . . ?
O3T Mo3 O13M 89.79(18) . . ?
O3N1 Mo3 O13M 163.82(17) . . ?
O23 Mo3 O13M 80.28(15) . . ?
O34 Mo3 O13M 80.11(16) . . ?
O3T Mo3 O1C 161.20(18) . . ?
O3N1 Mo3 O1C 92.42(17) . . ?
O23 Mo3 O1C 74.84(15) . . ?
O34 Mo3 O1C 74.47(15) . . ?
O13M Mo3 O1C 71.41(14) . . ?
O4T Mo4 O4N1 106.97(19) . . ?
O4T Mo4 O34 102.61(19) . . ?
O4N1 Mo4 O34 96.21(18) . . ?
O4T Mo4 O45 101.5(2) . . ?
O4N1 Mo4 O45 95.88(18) . . ?
O34 Mo4 O45 148.48(16) . . ?
O4T Mo4 O14M 89.17(18) . . ?
O4N1 Mo4 O14M 163.85(16) . . ?
O34 Mo4 O14M 80.08(16) . . ?
O45 Mo4 O14M 80.25(16) . . ?
O4T Mo4 O1C 160.98(17) . . ?
O4N1 Mo4 O1C 92.03(16) . . ?
O34 Mo4 O1C 75.44(15) . . ?
O45 Mo4 O1C 75.15(15) . . ?
O14M Mo4 O1C 71.82(14) . . ?
O5T Mo5 O5N1 106.32(19) . . ?
O5T Mo5 O45 102.47(19) . . ?
O5N1 Mo5 O45 95.95(17) . . ?
O5T Mo5 O25 101.31(19) . . ?
O5N1 Mo5 O25 96.36(17) . . ?
O45 Mo5 O25 148.86(17) . . ?
O5T Mo5 O15M 89.75(18) . . ?
O5N1 Mo5 O15M 163.93(16) . . ?
O45 Mo5 O15M 80.63(15) . . ?
O25 Mo5 O15M 79.66(16) . . ?
O5T Mo5 O1C 161.54(18) . . ?
O5N1 Mo5 O1C 92.14(16) . . ?
O45 Mo5 O1C 75.37(15) . . ?
O25 Mo5 O1C 75.68(15) . . ?
O15M Mo5 O1C 71.80(15) . . ?
Mo1 O1C Mo4 100.64(15) . . ?
Mo1 O1C Mo5 100.70(16) . . ?
Mo4 O1C Mo5 88.50(13) . . ?
Mo1 O1C Mo3 100.09(16) . . ?
Mo4 O1C Mo3 88.34(13) . . ?
Mo5 O1C Mo3 159.20(19) . . ?
Mo1 O1C Mo2 99.77(15) . . ?
Mo4 O1C Mo2 159.59(19) . . ?
Mo5 O1C Mo2 87.61(13) . . ?
Mo3 O1C Mo2 88.22(13) . . ?
O1M N1M Mo1 178.1(5) . . ?
Mo3 O23 Mo2 117.5(2) . . ?
Mo5 O25 Mo2 116.13(19) . . ?
Mo4 O34 Mo3 115.61(19) . . ?
Mo5 O45 Mo4 115.1(2) . . ?
Mo2 O2N1 Nd1 134.91(19) . . ?
Mo3 O3N1 Nd1 134.5(2) . . ?
Mo4 O4N1 Nd1 134.31(19) . . ?
Mo5 O5N1 Nd1 134.34(19) . . ?
C12M O12M Mo1 127.1(4) . . ?
C12M O12M Mo2 122.5(4) . . ?
Mo1 O12M Mo2 107.06(17) . . ?
C13M O13M Mo1 130.4(4) . . ?
C13M O13M Mo3 122.4(4) . . ?
Mo1 O13M Mo3 107.17(17) . . ?
C14M O14M Mo1 126.6(4) . . ?
C14M O14M Mo4 126.2(4) . . ?
Mo1 O14M Mo4 105.83(17) . . ?
C15M O15M Mo1 123.9(4) . . ?
C15M O15M Mo5 123.0(4) . . ?
Mo1 O15M Mo5 106.20(17) . . ?
C101 O1 Nd1 164.2(3) . . ?
C201 O2 C2M 111.8(4) . . ?
C201 O2 Nd1 121.4(3) . . ?
C2M O2 Nd1 126.5(3) . . ?
C301 O3 Nd1 170.3(3) . . ?
C401 O4 C4M 110.9(4) . . ?
C401 O4 Nd1 124.0(3) . . ?
C4M O4 Nd1 125.1(3) . . ?
O1 C101 C102 120.1(5) . . ?
O1 C101 C106 120.6(5) . . ?
C102 C101 C106 119.4(5) . . ?
C103 C102 C101 118.5(5) . . ?
C103 C102 C4C1 122.0(5) . . ?
C101 C102 C4C1 119.3(5) . . ?
C102 C103 C104 124.3(5) . . ?
C103 C104 C105 114.9(5) . . ?
C103 C104 C107 125.3(5) . . ?
C105 C104 C107 119.7(5) . . ?
C106 C105 C104 124.0(5) . . ?
C105 C106 C101 119.0(5) . . ?
C105 C106 C1C2 121.0(5) . . ?
C101 C106 C1C2 119.8(5) . . ?
C109 C107 C104 110.8(5) . . ?
C109 C107 C110 108.2(5) . . ?
C104 C107 C110 112.1(5) . . ?
C109 C107 C108 107.6(5) . . ?
C104 C107 C108 109.7(5) . . ?
C110 C107 C108 108.2(5) . . ?
C206 C201 C202 121.5(5) . . ?
C206 C201 O2 119.0(5) . . ?
C202 C201 O2 119.5(5) . . ?
C201 C202 C203 118.0(5) . . ?
C201 C202 C1C2 122.4(5) . . ?
C203 C202 C1C2 119.7(5) . . ?
C204 C203 C202 122.5(5) . . ?
C205 C204 C203 117.7(5) . . ?
C205 C204 C207 122.2(5) . . ?
C203 C204 C207 120.0(5) . . ?
C204 C205 C206 121.5(5) . . ?
C201 C206 C205 118.6(5) . . ?
C201 C206 C2C3 122.1(5) . . ?
C205 C206 C2C3 119.2(5) . . ?
C208 C207 C209 108.5(5) . . ?
C208 C207 C204 111.5(5) . . ?
C209 C207 C204 111.5(5) . . ?
C208 C207 C210 109.1(5) . . ?
C209 C207 C210 107.6(5) . . ?
C204 C207 C210 108.6(4) . . ?
O3 C301 C302 120.0(5) . . ?
O3 C301 C306 120.2(5) . . ?
C302 C301 C306 119.8(5) . . ?
C303 C302 C301 119.0(5) . . ?
C303 C302 C2C3 121.6(5) . . ?
C301 C302 C2C3 119.4(5) . . ?
C302 C303 C304 123.1(5) . . ?
C305 C304 C303 116.4(5) . . ?
C305 C304 C307 123.9(5) . . ?
C303 C304 C307 119.6(5) . . ?
C306 C305 C304 122.6(5) . . ?
C305 C306 C301 119.0(5) . . ?
C305 C306 C3C4 121.9(5) . . ?
C301 C306 C3C4 119.0(5) . . ?
C308 C307 C310 108.7(5) . . ?
C308 C307 C304 113.1(5) . . ?
C310 C307 C304 109.4(5) . . ?
C308 C307 C309 106.5(5) . . ?
C310 C307 C309 109.3(6) . . ?
C304 C307 C309 109.7(5) . . ?
C406 C401 C402 122.1(5) . . ?
C406 C401 O4 118.5(5) . . ?
C402 C401 O4 119.3(5) . . ?
C403 C402 C401 117.0(5) . . ?
C403 C402 C3C4 120.1(5) . . ?
C401 C402 C3C4 122.8(5) . . ?
C404 C403 C402 123.1(5) . . ?
C403 C404 C405 117.5(5) . . ?
C403 C404 C407 120.7(5) . . ?
C405 C404 C407 121.7(5) . . ?
C404 C405 C406 121.4(5) . . ?
C401 C406 C405 118.3(5) . . ?
C401 C406 C4C1 123.3(5) . . ?
C405 C406 C4C1 118.3(5) . . ?
C409 C407 C408 109.7(5) . . ?
C409 C407 C404 110.1(5) . . ?
C408 C407 C404 109.1(5) . . ?
C409 C407 C410 108.0(5) . . ?
C408 C407 C410 108.4(5) . . ?
C404 C407 C410 111.5(5) . . ?
C106 C1C2 C202 109.7(4) . . ?
C302 C2C3 C206 110.9(4) . . ?
C306 C3C4 C402 115.1(5) . . ?
C102 C4C1 C406 111.9(4) . . ?
C131 N1 C121 111.4(4) . . ?
C131 N1 C141 110.8(4) . . ?
C121 N1 C141 105.9(4) . . ?
C131 N1 C111 107.9(4) . . ?
C121 N1 C111 110.2(4) . . ?
C141 N1 C111 110.6(4) . . ?
C112 C111 N1 113.5(6) . . ?
C113 C112 C111 114.5(7) . . ?
C114 C113 C112 113.0(7) . . ?
N1 C121 C122 115.9(5) . . ?
C123 C122 C121 109.1(5) . . ?
C122 C123 C124 113.5(6) . . ?
C132 C131 N1 114.6(5) . . ?
C131 C132 C133 112.5(6) . . ?
C132 C133 C134 111.5(6) . . ?
C142 C141 N1 115.4(4) . . ?
C141 C142 C143 110.3(5) . . ?
C144 C143 C142 113.9(5) . . ?
C221 N2 C231 109.2(4) . . ?
C221 N2 C241 111.0(5) . . ?
C231 N2 C241 108.8(5) . . ?
C221 N2 C211 107.8(5) . . ?
C231 N2 C211 111.6(5) . . ?
C241 N2 C211 108.5(5) . . ?
C212 C211 N2 116.5(5) . . ?
C211 C212 C213 111.7(6) . . ?
C214 C213 C212 113.5(6) . . ?
N2 C221 C222 116.5(5) . . ?
C223 C222 C221 118.5(7) . . ?
C222 C223 C224 116.7(8) . . ?
C232 C231 N2 116.7(5) . . ?
C231 C232 C233 110.7(5) . . ?
C232 C233 C234 112.4(6) . . ?
C242 C241 N2 116.0(5) . . ?
C241 C242 C243 110.6(5) . . ?
C242 C243 C244 112.4(6) . . ?
Cl2D C1D Cl1D 112.5(5) . . ?
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 O3 2.200(4) . ?
Nd1 O1 2.205(3) . ?
Nd1 O2N1 2.524(4) . ?
Nd1 O3N1 2.534(4) . ?
Nd1 O5N1 2.547(4) . ?
Nd1 O4N1 2.573(4) . ?
Nd1 O4 2.589(4) . ?
Nd1 O2 2.607(4) . ?
Mo1 N1M 1.756(5) . ?
Mo1 O13M 1.994(4) . ?
Mo1 O14M 1.997(4) . ?
Mo1 O15M 2.008(4) . ?
Mo1 O12M 2.022(4) . ?
Mo1 O1C 2.123(4) . ?
Mo2 O2T 1.702(4) . ?
Mo2 O2N1 1.744(4) . ?
Mo2 O25 1.911(4) . ?
Mo2 O23 1.920(4) . ?
Mo2 O12M 2.245(4) . ?
Mo2 O1C 2.362(4) . ?
Mo3 O3T 1.694(4) . ?
Mo3 O3N1 1.735(4) . ?
Mo3 O23 1.910(4) . ?
Mo3 O34 1.927(4) . ?
Mo3 O13M 2.258(4) . ?
Mo3 O1C 2.341(4) . ?
Mo4 O4T 1.709(4) . ?
Mo4 O4N1 1.738(4) . ?
Mo4 O34 1.908(4) . ?
Mo4 O45 1.927(4) . ?
Mo4 O14M 2.283(4) . ?
Mo4 O1C 2.315(4) . ?
Mo5 O5T 1.706(4) . ?
Mo5 O5N1 1.746(4) . ?
Mo5 O45 1.906(4) . ?
Mo5 O25 1.910(4) . ?
Mo5 O15M 2.270(4) . ?
Mo5 O1C 2.321(4) . ?
O1M N1M 1.227(7) . ?
O12M C12M 1.376(8) . ?
O13M C13M 1.401(8) . ?
O14M C14M 1.371(8) . ?
O15M C15M 1.413(7) . ?
O1 C101 1.337(6) . ?
O2 C201 1.400(6) . ?
O2 C2M 1.440(6) . ?
O3 C301 1.319(6) . ?
O4 C401 1.421(6) . ?
O4 C4M 1.436(7) . ?
C101 C102 1.413(7) . ?
C101 C106 1.413(8) . ?
C102 C103 1.386(8) . ?
C102 C4C1 1.511(7) . ?
C103 C104 1.392(8) . ?
C104 C105 1.413(8) . ?
C104 C107 1.526(8) . ?
C105 C106 1.371(8) . ?
C106 C1C2 1.522(7) . ?
C107 C109 1.525(8) . ?
C107 C110 1.529(8) . ?
C107 C108 1.549(9) . ?
C201 C206 1.385(8) . ?
C201 C202 1.387(8) . ?
C202 C203 1.397(8) . ?
C202 C1C2 1.528(7) . ?
C203 C204 1.391(8) . ?
C204 C205 1.385(7) . ?
C204 C207 1.543(8) . ?
C205 C206 1.409(8) . ?
C206 C2C3 1.525(7) . ?
C207 C208 1.532(8) . ?
C207 C209 1.543(8) . ?
C207 C210 1.544(8) . ?
C301 C302 1.406(8) . ?
C301 C306 1.408(7) . ?
C302 C303 1.382(8) . ?
C302 C2C3 1.498(7) . ?
C303 C304 1.403(8) . ?
C304 C305 1.400(8) . ?
C304 C307 1.521(8) . ?
C305 C306 1.393(8) . ?
C306 C3C4 1.512(8) . ?
C307 C308 1.505(8) . ?
C307 C310 1.518(10) . ?
C307 C309 1.544(9) . ?
C401 C406 1.378(8) . ?
C401 C402 1.399(8) . ?
C402 C403 1.390(8) . ?
C402 C3C4 1.516(7) . ?
C403 C404 1.384(8) . ?
C404 C405 1.395(8) . ?
C404 C407 1.540(7) . ?
C405 C406 1.404(8) . ?
C406 C4C1 1.527(7) . ?
C407 C409 1.528(8) . ?
C407 C408 1.536(8) . ?
C407 C410 1.544(8) . ?
N1 C131 1.511(7) . ?
N1 C121 1.521(7) . ?
N1 C141 1.531(7) . ?
N1 C111 1.538(7) . ?
C111 C112 1.530(10) . ?
C112 C113 1.490(11) . ?
C113 C114 1.466(11) . ?
C121 C122 1.527(8) . ?
C122 C123 1.513(9) . ?
C123 C124 1.517(9) . ?
C131 C132 1.507(8) . ?
C132 C133 1.512(9) . ?
C133 C134 1.520(10) . ?
C141 C142 1.530(8) . ?
C142 C143 1.533(8) . ?
C143 C144 1.533(8) . ?
N2 C221 1.514(7) . ?
N2 C231 1.517(7) . ?
N2 C241 1.519(7) . ?
N2 C211 1.524(8) . ?
C211 C212 1.507(9) . ?
C212 C213 1.531(10) . ?
C213 C214 1.515(10) . ?
C221 C222 1.526(9) . ?
C222 C223 1.422(11) . ?
C223 C224 1.541(13) . ?
C231 C232 1.510(8) . ?
C232 C233 1.514(9) . ?
C233 C234 1.538(10) . ?
C241 C242 1.517(9) . ?
C242 C243 1.524(9) . ?
C243 C244 1.524(10) . ?
C1D Cl2D 1.729(8) . ?
C1D Cl1D 1.750(10) . ?
