#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:09:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179315 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/12/4321241.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_4321241
loop_
_publ_author_name
'M. Hashimoto'
'M. Takata'
'A. Yagasaki'
_publ_section_title
;
 Reactivity of Organometallic Molybdate toward Lanthanide Cations.
 Synthesis and Structure of Polynuclear Lanthanide-Molybdate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3712
_journal_page_last               3714
_journal_paper_doi               10.1021/ic991221c
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C32 H64 La3 Mo2 N7 O35'
_chemical_formula_weight         1715.51
_chemical_name_common            'dimeric La6Mo4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.44(2)
_cell_angle_beta                 115.41(2)
_cell_angle_gamma                86.45(2)
_cell_formula_units_Z            2
_cell_length_a                   12.661(3)
_cell_length_b                   22.168(3)
_cell_length_c                   11.691(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.43
_cell_measurement_theta_min      17.06
_cell_volume                     2953.5(14)
_computing_cell_refinement       TEXSAN
_computing_data_collection       TEXSAN
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    ORTEPII
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'RIGAKU AFC-5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1489
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26004
_diffrn_reflns_theta_full        35.10
_diffrn_reflns_theta_max         35.10
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        '-0.6, -5.5, -7.3'
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9097
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.567
_refine_diff_density_min         -3.197
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         26004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1907
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.2000
_reflns_number_gt                11631
_reflns_number_total             26004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991221c_2.cif
_cod_data_source_block           c:\shelx\sx97\yaglm1r
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2953.5(11)
_cod_database_code               4321241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.56383(3) 0.429954(18) 0.18572(4) 0.02786(9) Uani 1 d . . .
La2 La 0.66063(4) 0.30183(2) 0.58108(4) 0.02971(9) Uani 1 d . . .
La3 La 0.62713(4) 0.15493(2) 0.09551(4) 0.03407(10) Uani 1 d . . .
Mo1 Mo 0.42224(5) 0.27192(3) 0.21288(5) 0.02676(12) Uani 1 d . . .
Mo2 Mo 0.81126(5) 0.29906(3) 0.33147(6) 0.02771(12) Uani 1 d . . .
C1 C 0.2357(6) 0.3118(4) 0.1929(9) 0.044(2) Uani 1 d . . .
C2 C 0.2208(6) 0.2878(4) 0.0711(8) 0.0438(19) Uani 1 d . . .
C3 C 0.2388(6) 0.2259(4) 0.0764(8) 0.0387(17) Uani 1 d . . .
C4 C 0.2664(7) 0.2099(4) 0.2009(8) 0.0397(17) Uani 1 d . . .
C5 C 0.2618(6) 0.2631(4) 0.2729(8) 0.0419(18) Uani 1 d . . .
C6 C 0.2210(9) 0.3781(5) 0.2278(14) 0.077(4) Uani 1 d . . .
C7 C 0.1869(9) 0.3247(5) -0.0452(10) 0.065(3) Uani 1 d . . .
C8 C 0.2302(9) 0.1808(5) -0.0336(10) 0.066(3) Uani 1 d . . .
C9 C 0.2962(9) 0.1475(5) 0.2510(12) 0.068(3) Uani 1 d . . .
C10 C 0.2850(9) 0.2679(7) 0.4106(10) 0.071(3) Uani 1 d . . .
C11 C 0.9799(6) 0.3552(4) 0.3665(8) 0.0398(17) Uani 1 d . . .
C12 C 0.9645(6) 0.3094(5) 0.2681(8) 0.046(2) Uani 1 d . . .
C13 C 0.9850(7) 0.2532(5) 0.3227(10) 0.054(2) Uani 1 d . . .
C14 C 1.0120(6) 0.2640(4) 0.4534(9) 0.047(2) Uani 1 d . . .
C15 C 1.0091(6) 0.3270(4) 0.4798(7) 0.0404(17) Uani 1 d . . .
C16 C 0.9718(9) 0.4226(5) 0.3538(12) 0.065(3) Uani 1 d . . .
C17 C 0.9254(9) 0.3200(7) 0.1298(9) 0.079(4) Uani 1 d . . .
C18 C 0.9835(10) 0.1932(6) 0.2551(15) 0.089(5) Uani 1 d . . .
C19 C 1.0353(11) 0.2142(6) 0.5495(15) 0.092(5) Uani 1 d . . .
C20 C 1.0388(10) 0.3566(6) 0.6091(9) 0.067(3) Uani 1 d . . .
O1 O 0.4519(5) 0.3406(2) 0.1679(5) 0.0382(12) Uani 1 d . . .
O2 O 0.5054(5) 0.2728(3) 0.3782(5) 0.0395(12) Uani 1 d . . .
O3 O 0.4848(5) 0.2133(3) 0.1471(6) 0.0447(14) Uani 1 d . . .
O4 O 0.7319(5) 0.3634(3) 0.2521(5) 0.0391(12) Uani 1 d . . .
O5 O 0.7827(5) 0.2972(3) 0.4662(5) 0.0414(13) Uani 1 d . . .
O6 O 0.7454(5) 0.2359(3) 0.2292(6) 0.0480(15) Uani 1 d . . .
OW1 O 0.5290(7) 0.3741(3) -0.0255(6) 0.0577(18) Uani 1 d . . .
OW2 O 0.5248(6) 0.3237(3) 0.6929(6) 0.0507(15) Uani 1 d . . .
OW3 O 0.7148(7) 0.1253(3) 0.3261(6) 0.066(2) Uani 1 d . . .
OW4 O 0.7421(7) 0.1667(3) -0.0346(7) 0.0622(19) Uani 1 d . . .
OW5 O 0.5038(7) 0.0742(3) 0.1198(8) 0.070(2) Uani 1 d . . .
N11 N 0.5213(6) 0.4183(3) 0.4254(6) 0.0326(12) Uani 1 d . . .
O11 O 0.6110(4) 0.3919(2) 0.4178(5) 0.0335(11) Uani 1 d . . .
O12 O 0.4654(5) 0.4564(3) 0.3463(6) 0.0464(14) Uani 1 d . . .
O13 O 0.4925(6) 0.4041(3) 0.5064(6) 0.0555(17) Uani 1 d . . .
N21 N 0.6607(7) 0.5489(4) 0.3385(7) 0.0471(17) Uani 1 d . . .
O21 O 0.7146(6) 0.4987(3) 0.3719(6) 0.0550(17) Uani 1 d . . .
O22 O 0.5622(6) 0.5477(3) 0.2412(6) 0.0509(15) Uani 1 d . . .
O23 O 0.6993(7) 0.5964(3) 0.3954(8) 0.070(2) Uani 1 d . . .
N31 N 0.8656(6) 0.2542(3) 0.8175(6) 0.0421(16) Uani 1 d . . .
O31 O 0.7627(5) 0.2577(3) 0.8100(5) 0.0505(15) Uani 1 d . . .
O32 O 0.8805(6) 0.2770(4) 0.7311(6) 0.0586(18) Uani 1 d . . .
O33 O 0.9451(6) 0.2304(4) 0.9053(7) 0.070(2) Uani 1 d . . .
N41 N 0.6205(8) 0.1673(4) 0.5541(9) 0.059(2) Uani 1 d . . .
O41 O 0.7033(6) 0.1900(3) 0.5382(7) 0.0546(16) Uani 1 d . . .
O42 O 0.5660(6) 0.2023(3) 0.5997(7) 0.0560(17) Uani 1 d . . .
O43 O 0.5963(11) 0.1166(4) 0.5213(13) 0.124(4) Uani 1 d . . .
N51 N 0.4611(7) 0.2165(4) -0.1437(8) 0.0513(18) Uani 1 d . . .
O51 O 0.4513(6) 0.1646(3) -0.1239(6) 0.0548(16) Uani 1 d . . .
O52 O 0.5459(6) 0.2470(3) -0.0586(7) 0.0540(16) Uani 1 d . . .
O53 O 0.3929(8) 0.2427(5) -0.2384(8) 0.093(3) Uani 1 d . . .
N61 N 0.7063(9) 0.0279(4) 0.0349(10) 0.061(2) Uani 1 d . . .
O61 O 0.7675(7) 0.0591(3) 0.1318(7) 0.0645(19) Uani 1 d . . .
O62 O 0.6194(7) 0.0544(3) -0.0495(8) 0.071(2) Uani 1 d . . .
O63 O 0.7254(9) -0.0255(4) 0.0200(10) 0.097(3) Uani 1 d . . .
O1T O 0.7452(6) 0.3992(3) 0.7068(6) 0.0554(17) Uani 1 d . . .
C1T C 0.8013(10) 0.4458(5) 0.6727(9) 0.061(3) Uani 1 d . . .
C2T C 0.9105(10) 0.4630(6) 0.7956(11) 0.071(3) Uani 1 d . . .
C3T C 0.8776(11) 0.4458(7) 0.8999(11) 0.080(4) Uani 1 d . . .
C4T C 0.7601(11) 0.4150(6) 0.8352(10) 0.075(3) Uani 1 d . . .
N71 N 0.3482(15) 0.4946(8) -0.0235(14) 0.040(3) Uani 0.50 d P . .
N71A N 0.2926(16) 0.4829(9) -0.0589(18) 0.050(4) Uani 0.50 d P . .
O71 O 0.3423(6) 0.4607(3) 0.0479(6) 0.0577(17) Uani 1 d . . .
O72 O 0.2891(9) 0.5253(5) -0.1017(9) 0.094(3) Uani 1 d . . .
O73 O 0.4487(10) 0.4984(6) -0.0106(10) 0.044(3) Uani 0.50 d P . .
O73A O 0.211(2) 0.4542(10) -0.139(2) 0.136(11) Uani 0.50 d P . .
O101 O 0.6450(9) 0.0066(4) 0.3210(10) 0.090(3) Uani 1 d . . .
C101 C 0.5750(18) -0.0202(9) 0.3744(19) 0.123(6) Uani 1 d . . .
C102 C 0.637(2) -0.0722(13) 0.436(3) 0.190(13) Uani 1 d . . .
C103 C 0.731(2) -0.0868(8) 0.403(2) 0.137(8) Uani 1 d . . .
C104 C 0.7216(18) -0.0435(7) 0.308(2) 0.122(6) Uani 1 d . . .
O201 O 0.8557(9) 0.0721(5) -0.1035(10) 0.100(3) Uani 1 d . . .
C201 C 0.9751(16) 0.0828(9) -0.0835(18) 0.114(6) Uani 1 d . . .
C202 C 0.9694(19) 0.0734(15) -0.216(2) 0.188(13) Uani 1 d . . .
C203 C 0.877(2) 0.0319(15) -0.282(2) 0.203(14) Uani 1 d . . .
C204 C 0.7939(16) 0.0364(10) -0.2199(17) 0.127(7) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 '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'
O O 0.0106 0.0060 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 La1 O1 86.37(19) . . no
O4 La1 OW1 80.1(2) . . no
O1 La1 OW1 73.1(2) . . no
O4 La1 O73 113.0(3) . 2_665 no
O1 La1 O73 130.2(3) . 2_665 no
OW1 La1 O73 66.4(3) . 2_665 no
O4 La1 O22 126.2(2) . . no
O1 La1 O22 140.1(2) . . no
OW1 La1 O22 128.98(19) . . no
O73 La1 O22 63.1(3) 2_665 . no
O4 La1 O71 154.8(2) . . no
O1 La1 O71 74.1(2) . . no
OW1 La1 O71 79.1(2) . . no
O22 La1 O71 78.5(2) . . no
O4 La1 O21 80.3(2) . . no
O1 La1 O21 136.4(2) . . no
OW1 La1 O21 142.8(2) . . no
O73 La1 O21 93.0(3) 2_665 . no
O22 La1 O21 48.48(19) . . no
O71 La1 O21 124.9(2) . . no
O4 La1 O73 136.0(3) . . no
O1 La1 O73 110.4(3) . . no
OW1 La1 O73 67.5(3) . . no
O22 La1 O73 64.4(3) . . no
O71 La1 O73 44.3(3) . . no
O21 La1 O73 107.9(3) . . no
O4 La1 O12 117.93(17) . . no
O1 La1 O12 75.5(2) . . no
OW1 La1 O12 142.5(2) . . no
O73 La1 O12 124.1(3) 2_665 . no
O22 La1 O12 69.0(2) . . no
O71 La1 O12 72.8(2) . . no
O21 La1 O12 74.7(2) . . no
O73 La1 O12 105.8(3) . . no
O4 La1 O11 70.62(16) . . no
O1 La1 O11 69.09(17) . . no
OW1 La1 O11 132.93(17) . . no
O73 La1 O11 159.6(3) 2_665 . no
O22 La1 O11 98.09(17) . . no
O71 La1 O11 114.95(18) . . no
O21 La1 O11 67.33(19) . . no
O73 La1 O11 153.1(3) . . no
O12 La1 O11 47.37(16) . . no
O4 La1 O72 73.8(2) . 2_665 no
O1 La1 O72 142.5(3) . 2_665 no
OW1 La1 O72 72.4(3) . 2_665 no
O73 La1 O72 42.0(3) 2_665 2_665 no
O22 La1 O72 75.2(3) . 2_665 no
O21 La1 O72 71.9(3) . 2_665 no
O12 La1 O72 141.9(3) . 2_665 no
O11 La1 O72 129.1(2) . 2_665 no
Mo2 La1 Mo1 68.26(2) . . no
Mo2 La1 La1 136.11(2) . 2_665 no
Mo1 La1 La1 130.22(2) . 2_665 no
Mo2 La1 La2 50.419(18) . . no
Mo1 La1 La2 49.90(2) . . no
La1 La1 La2 173.402(14) 2_665 . no
Mo2 La1 La3 41.902(19) . . no
Mo1 La1 La3 41.602(14) . . no
La1 La1 La3 120.05(2) 2_665 . no
La2 La1 La3 64.96(2) . . no
O2 La2 O5 84.93(19) . . no
O2 La2 O1T 137.3(2) . . no
O5 La2 O1T 94.3(2) . . no
O2 La2 O41 74.5(2) . . no
O5 La2 O41 72.3(2) . . no
O1T La2 O41 145.5(2) . . no
O2 La2 OW2 94.8(2) . . no
O5 La2 OW2 171.2(2) . . no
O1T La2 OW2 79.9(2) . . no
O41 La2 OW2 116.2(2) . . no
O2 La2 O32 142.4(2) . . no
O5 La2 O32 68.65(19) . . no
O1T La2 O32 73.3(2) . . no
O41 La2 O32 72.3(2) . . no
OW2 La2 O32 115.4(2) . . no
O2 La2 O42 70.3(2) . . no
O5 La2 O42 119.7(2) . . no
O1T La2 O42 140.5(2) . . no
O41 La2 O42 48.7(2) . . no
OW2 La2 O42 68.2(2) . . no
O32 La2 O42 99.4(2) . . no
O2 La2 O31 136.6(2) . . no
O5 La2 O31 114.71(18) . . no
O1T La2 O31 82.1(2) . . no
O41 La2 O31 75.7(2) . . no
OW2 La2 O31 71.3(2) . . no
O32 La2 O31 47.78(19) . . no
O42 La2 O31 66.3(2) . . no
O2 La2 O11 69.70(17) . . no
O5 La2 O11 66.21(17) . . no
O1T La2 O11 71.02(18) . . no
O41 La2 O11 126.45(19) . . no
OW2 La2 O11 105.40(18) . . no
O32 La2 O11 118.61(19) . . no
O42 La2 O11 138.73(19) . . no
O31 La2 O11 152.96(19) . . no
O2 La2 O13 72.9(2) . . no
O5 La2 O13 110.86(17) . . no
O1T La2 O13 67.5(2) . . no
O41 La2 O13 146.8(2) . . no
OW2 La2 O13 60.83(18) . . no
O32 La2 O13 140.7(2) . . no
O42 La2 O13 112.5(2) . . no
O31 La2 O13 126.30(18) . . no
O11 La2 O13 44.65(15) . . no
Mo1 La2 Mo2 67.80(2) . . no
Mo1 La2 La1 50.49(2) . . no
Mo2 La2 La1 48.999(18) . . no
Mo1 La2 La3 41.364(19) . . no
Mo2 La2 La3 41.879(17) . . no
La1 La2 La3 64.633(18) . . no
O6 La3 O3 79.4(2) . . no
O6 La3 OW4 84.0(2) . . no
O3 La3 OW4 137.4(2) . . no
O6 La3 OW5 135.7(2) . . no
O3 La3 OW5 76.6(2) . . no
OW4 La3 OW5 137.1(2) . . no
O6 La3 OW3 71.2(2) . . no
O3 La3 OW3 85.4(2) . . no
OW4 La3 OW3 125.5(3) . . no
OW5 La3 OW3 70.2(3) . . no
O6 La3 O51 126.6(2) . . no
O3 La3 O51 77.2(2) . . no
OW4 La3 O51 81.9(2) . . no
OW5 La3 O51 83.2(2) . . no
OW3 La3 O51 151.1(2) . . no
O6 La3 O61 106.1(2) . . no
O3 La3 O61 148.6(2) . . no
OW4 La3 O61 73.8(2) . . no
OW5 La3 O61 78.6(2) . . no
OW3 La3 O61 68.1(2) . . no
O51 La3 O61 118.6(2) . . no
O6 La3 O62 146.2(2) . . no
O3 La3 O62 134.3(2) . . no
OW4 La3 O62 69.2(3) . . no
OW5 La3 O62 67.9(3) . . no
OW3 La3 O62 107.6(3) . . no
O51 La3 O62 71.0(2) . . no
O61 La3 O62 47.8(2) . . no
O6 La3 O52 79.0(2) . . no
O3 La3 O52 71.4(2) . . no
OW4 La3 O52 67.0(2) . . no
OW5 La3 O52 125.9(2) . . no
OW3 La3 O52 145.1(2) . . no
O51 La3 O52 48.1(2) . . no
O61 La3 O52 139.8(2) . . no
O62 La3 O52 107.3(2) . . no
Mo1 La3 Mo2 67.04(2) . . no
Mo1 La3 La1 41.627(15) . . no
Mo2 La3 La1 40.266(18) . . no
Mo1 La3 La2 40.957(18) . . no
Mo2 La3 La2 41.281(16) . . no
La1 La3 La2 50.407(17) . . no
O2 Mo1 O1 104.8(3) . . no
O2 Mo1 O3 106.3(3) . . no
O1 Mo1 O3 106.6(3) . . no
O2 Mo1 C1 102.8(3) . . no
O1 Mo1 C1 90.7(3) . . no
O3 Mo1 C1 140.6(3) . . no
O2 Mo1 C2 136.4(3) . . no
O1 Mo1 C2 88.4(3) . . no
O3 Mo1 C2 109.3(3) . . no
C1 Mo1 C2 34.5(3) . . no
O2 Mo1 C3 131.5(3) . . no
O1 Mo1 C3 117.3(3) . . no
O3 Mo1 C3 84.6(3) . . no
C1 Mo1 C3 56.1(3) . . no
C2 Mo1 C3 33.3(3) . . no
O2 Mo1 C4 97.6(3) . . no
O1 Mo1 C4 143.7(3) . . no
O3 Mo1 C4 93.7(3) . . no
C1 Mo1 C4 56.3(3) . . no
C2 Mo1 C4 56.2(3) . . no
C3 Mo1 C4 33.9(3) . . no
O2 Mo1 C5 82.1(3) . . no
O1 Mo1 C5 122.2(3) . . no
O3 Mo1 C5 126.8(3) . . no
C1 Mo1 C5 34.0(3) . . no
C2 Mo1 C5 56.6(3) . . no
C3 Mo1 C5 56.0(3) . . no
C4 Mo1 C5 33.6(3) . . no
La2 Mo1 La3 97.68(3) . . no
La2 Mo1 La1 79.61(3) . . no
La3 Mo1 La1 96.77(2) . . no
La2 Mo1 Mo2 56.30(2) . . no
La3 Mo1 Mo2 56.84(2) . . no
La1 Mo1 Mo2 54.81(2) . . no
O5 Mo2 O6 107.7(3) . . no
O5 Mo2 O4 105.3(3) . . no
O6 Mo2 O4 105.9(3) . . no
O5 Mo2 C12 142.7(3) . . no
O6 Mo2 C12 97.7(3) . . no
O4 Mo2 C12 93.1(3) . . no
O5 Mo2 C11 114.2(3) . . no
O6 Mo2 C11 132.4(3) . . no
O4 Mo2 C11 84.2(3) . . no
C12 Mo2 C11 34.7(3) . . no
O5 Mo2 C13 122.5(3) . . no
O6 Mo2 C13 82.4(3) . . no
O4 Mo2 C13 126.6(3) . . no
C12 Mo2 C13 34.1(3) . . no
C11 Mo2 C13 56.7(3) . . no
O5 Mo2 C14 90.4(3) . . no
O6 Mo2 C14 103.7(3) . . no
O4 Mo2 C14 140.0(3) . . no
C12 Mo2 C14 56.6(3) . . no
C11 Mo2 C14 56.0(3) . . no
C13 Mo2 C14 34.1(3) . . no
O5 Mo2 C15 86.2(3) . . no
O6 Mo2 C15 136.5(3) . . no
O4 Mo2 C15 109.8(3) . . no
C12 Mo2 C15 56.8(3) . . no
C11 Mo2 C15 33.6(3) . . no
C13 Mo2 C15 56.5(3) . . no
C14 Mo2 C15 33.6(3) . . no
La1 Mo2 La2 80.58(2) . . no
La1 Mo2 La3 97.83(2) . . no
La2 Mo2 La3 96.84(2) . . no
La1 Mo2 Mo1 56.93(2) . . no
La2 Mo2 Mo1 55.90(2) . . no
La3 Mo2 Mo1 56.12(2) . . no
C5 C1 C2 108.1(7) . . no
C5 C1 C6 126.7(10) . . no
C2 C1 C6 125.2(10) . . no
C5 C1 Mo1 74.9(4) . . no
C2 C1 Mo1 72.8(4) . . no
C6 C1 Mo1 119.9(6) . . no
C3 C2 C1 107.9(8) . . no
C3 C2 C7 126.8(9) . . no
C1 C2 C7 125.2(9) . . no
C3 C2 Mo1 74.3(5) . . no
C1 C2 Mo1 72.7(4) . . no
C7 C2 Mo1 120.4(6) . . no
C2 C3 C4 108.8(8) . . no
C2 C3 C8 126.5(9) . . no
C4 C3 C8 124.7(9) . . no
C2 C3 Mo1 72.4(4) . . no
C4 C3 Mo1 73.3(4) . . no
C8 C3 Mo1 120.7(6) . . no
C5 C4 C3 108.0(7) . . no
C5 C4 C9 124.8(9) . . no
C3 C4 C9 127.2(9) . . no
C5 C4 Mo1 73.8(4) . . no
C3 C4 Mo1 72.8(4) . . no
C9 C4 Mo1 119.1(6) . . no
C4 C5 C1 107.2(7) . . no
C4 C5 C10 126.7(9) . . no
C1 C5 C10 126.1(9) . . no
C4 C5 Mo1 72.6(4) . . no
C1 C5 Mo1 71.1(4) . . no
C10 C5 Mo1 119.9(6) . . no
C15 C11 C12 108.5(8) . . no
C15 C11 C16 125.0(9) . . no
C12 C11 C16 126.5(8) . . no
C15 C11 Mo2 74.7(4) . . no
C12 C11 Mo2 71.8(4) . . no
C16 C11 Mo2 121.5(6) . . no
C13 C12 C11 107.4(8) . . no
C13 C12 C17 126.6(10) . . no
C11 C12 C17 125.9(10) . . no
C13 C12 Mo2 73.8(5) . . no
C11 C12 Mo2 73.4(4) . . no
C17 C12 Mo2 115.5(5) . . no
C12 C13 C14 108.0(8) . . no
C12 C13 C18 125.4(11) . . no
C14 C13 C18 126.5(11) . . no
C12 C13 Mo2 72.1(5) . . no
C14 C13 Mo2 74.0(5) . . no
C18 C13 Mo2 121.7(7) . . no
C15 C14 C13 108.4(8) . . no
C15 C14 C19 126.0(10) . . no
C13 C14 C19 125.6(11) . . no
C15 C14 Mo2 73.6(4) . . no
C13 C14 Mo2 71.9(5) . . no
C19 C14 Mo2 118.4(6) . . no
C11 C15 C14 107.7(8) . . no
C11 C15 C20 127.7(9) . . no
C14 C15 C20 124.5(9) . . no
C11 C15 Mo2 71.7(4) . . no
C14 C15 Mo2 72.8(4) . . no
C20 C15 Mo2 123.5(6) . . no
Mo1 O1 La1 156.6(3) . . no
Mo1 O2 La2 157.1(3) . . no
Mo1 O3 La3 160.3(3) . . no
Mo2 O4 La1 151.1(3) . . no
Mo2 O5 La2 155.6(3) . . no
Mo2 O6 La3 170.4(3) . . no
La1 OW1 O52 123.7(3) . . no
La3 OW3 O101 106.4(3) . . no
La3 OW3 O41 128.6(3) . . no
O101 OW3 O41 107.6(3) . . no
O13 N11 O12 123.2(7) . . no
O13 N11 O11 119.0(6) . . no
O12 N11 O11 117.7(6) . . no
N11 O11 La1 95.5(4) . . no
N11 O11 La2 101.9(4) . . no
La1 O11 La2 151.0(2) . . no
N11 O12 La1 97.9(4) . . no
N11 O13 La2 93.8(5) . . no
O23 N21 O21 122.3(8) . . no
O23 N21 O22 120.6(8) . . no
O21 N21 O22 117.1(7) . . no
N21 O21 La1 97.3(5) . . no
N21 O22 La1 97.0(5) . . no
O33 N31 O32 122.5(8) . . no
O33 N31 O31 121.1(7) . . no
O32 N31 O31 116.5(7) . . no
N31 O31 La2 96.6(4) . . no
N31 O32 La2 98.6(5) . . no
O43 N41 O42 123.5(11) . . no
O43 N41 O41 120.1(10) . . no
O42 N41 O41 116.4(8) . . no
N41 O41 La2 98.5(5) . . no
N41 O42 La2 95.5(5) . . no
O51 N51 O53 124.1(9) . . no
O51 N51 O52 118.2(8) . . no
O53 N51 O52 117.7(9) . . no
N51 O51 La3 100.1(5) . . no
N51 O52 La3 93.6(5) . . no
N51 O52 OW1 121.7(6) . . no
La3 O52 OW1 135.6(3) . . no
O63 N61 O61 123.0(11) . . no
O63 N61 O62 119.9(10) . . no
O61 N61 O62 117.1(9) . . no
N61 O61 La3 98.4(6) . . no
N61 O62 La3 95.3(6) . . no
C4T O1T C1T 106.8(8) . . no
C4T O1T La2 125.2(6) . . no
C1T O1T La2 127.6(6) . . no
O1T C1T C2T 105.6(8) . . no
C3T C2T C1T 102.9(9) . . no
C4T C3T C2T 107.4(9) . . no
O1T C4T C3T 105.1(10) . . no
O72 N71 O71 140.1(18) . . no
O72 N71 O73 108.2(15) . . no
O71 N71 O73 111.7(14) . . no
O72 N71A O73A 104.7(19) . . no
O72 N71A O71 138.7(17) . . no
O73A N71A O71 115.6(17) . . no
N71 O71 La1 102.9(10) . . no
N71A O71 La1 131.2(9) . . no
N71A O72 La1 131.0(12) . 2_665 no
N71 O72 La1 104.0(11) . 2_665 no
N71 O73 La1 105.7(9) . 2_665 no
N71A O73 La1 102.2(8) . 2_665 no
N71 O73 La1 100.9(9) . . no
N71A O73 La1 104.1(8) . . no
La1 O73 La1 153.4(5) 2_665 . no
C101 O101 C104 104.6(12) . . no
C102 C101 O101 107.7(17) . . no
C101 C102 C103 109.8(17) . . no
C102 C103 C104 106.5(16) . . no
O101 C104 C103 105.2(15) . . no
C204 O201 C201 111.6(12) . . no
O201 C201 C202 103.1(15) . . no
C203 C202 C201 105(2) . . no
C202 C203 C204 109.0(17) . . no
O201 C204 C203 103.6(15) . . no
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
La1 O4 2.382(5) . yes
La1 O1 2.452(5) . yes
La1 OW1 2.546(6) . no
La1 O73 2.633(11) 2_665 no
La1 O22 2.642(6) . no
La1 O71 2.642(7) . no
La1 O21 2.643(6) . no
La1 O73 2.663(11) . no
La1 O12 2.677(6) . no
La1 O11 2.708(5) . no
La1 O72 2.714(10) 2_665 no
La1 Mo2 4.0244(13) . yes
La1 Mo1 4.1263(10) . yes
La1 La1 5.1534(16) 2_665 yes
La1 La2 5.2605(15) . yes
La1 La3 6.1684(11) . yes
La2 O2 2.413(5) . yes
La2 O5 2.438(5) . yes
La2 O1T 2.532(6) . no
La2 O41 2.562(6) . no
La2 OW2 2.575(6) . no
La2 O32 2.626(6) . no
La2 O42 2.641(7) . no
La2 O31 2.659(6) . no
La2 O11 2.725(5) . no
La2 O13 2.923(7) . no
La2 Mo1 4.0909(15) . yes
La2 Mo2 4.1098(11) . yes
La2 La3 6.1850(17) . yes
La3 O6 2.407(6) . yes
La3 O3 2.410(5) . yes
La3 OW4 2.551(7) . no
La3 OW5 2.555(7) . no
La3 OW3 2.559(7) . no
La3 O51 2.590(7) . no
La3 O61 2.623(7) . no
La3 O62 2.674(7) . no
La3 O52 2.681(7) . no
La3 Mo1 4.1243(11) . yes
La3 Mo2 4.1584(14) . yes
Mo1 O2 1.759(5) . yes
Mo1 O1 1.759(5) . yes
Mo1 O3 1.774(6) . yes
Mo1 C1 2.391(8) . no
Mo1 C2 2.393(8) . no
Mo1 C3 2.417(7) . no
Mo1 C4 2.423(8) . no
Mo1 C5 2.439(7) . no
Mo1 Mo2 4.5741(15) . no
Mo2 O5 1.765(5) . yes
Mo2 O6 1.765(6) . yes
Mo2 O4 1.770(5) . yes
Mo2 C12 2.383(7) . no
Mo2 C11 2.403(7) . no
Mo2 C13 2.405(8) . no
Mo2 C14 2.432(7) . no
Mo2 C15 2.443(7) . no
C1 C5 1.413(13) . no
C1 C2 1.419(12) . no
C1 C6 1.518(13) . no
C2 C3 1.379(12) . no
C2 C7 1.526(13) . no
C3 C4 1.413(11) . no
C3 C8 1.536(12) . no
C4 C5 1.407(12) . no
C4 C9 1.506(13) . no
C5 C10 1.504(13) . no
C11 C15 1.400(11) . no
C11 C12 1.429(12) . no
C11 C16 1.505(14) . no
C12 C13 1.403(14) . no
C12 C17 1.507(13) . no
C13 C14 1.419(14) . no
C13 C18 1.490(14) . no
C14 C15 1.409(13) . no
C14 C19 1.560(15) . no
C15 C20 1.498(12) . no
O1 OW1 2.977(8) . no
O3 OW5 3.081(9) . no
O6 OW3 2.893(10) . no
OW1 O52 2.822(9) . yes
OW1 O73 2.838(14) 2_665 no
OW1 O73 2.896(14) . no
OW1 O22 2.937(8) 2_665 no
OW2 O13 2.800(9) . no
OW2 O53 2.899(11) 1_556 no
OW2 O42 2.926(10) . no
OW2 O31 3.053(9) . no
OW2 O23 3.065(10) 2_666 no
OW3 O101 2.816(11) . no
OW3 O41 2.821(10) . yes
OW3 O61 2.902(10) . no
OW3 OW5 2.942(11) . no
OW4 O201 2.735(12) . no
OW4 O52 2.890(10) . no
OW4 O31 2.912(9) 1_554 no
OW4 O62 2.969(11) . no
OW5 O101 2.753(12) . no
OW5 O63 2.881(13) 2_655 no
OW5 O62 2.921(11) . no
N11 O13 1.219(8) . no
N11 O12 1.247(8) . no
N11 O11 1.280(8) . no
N21 O23 1.210(9) . no
N21 O21 1.265(10) . no
N21 O22 1.278(9) . no
O22 OW1 2.937(8) 2_665 no
O23 OW2 3.065(10) 2_666 no
N31 O33 1.215(9) . no
N31 O32 1.253(9) . no
N31 O31 1.265(9) . no
O31 OW4 2.912(9) 1_556 no
N41 O43 1.174(11) . no
N41 O42 1.246(11) . no
N41 O41 1.278(11) . no
N51 O51 1.214(10) . no
N51 O53 1.235(10) . no
N51 O52 1.291(10) . no
O53 OW2 2.899(11) 1_554 no
N61 O63 1.209(11) . no
N61 O61 1.246(11) . no
N61 O62 1.268(12) . no
O63 OW5 2.881(13) 2_655 no
O1T C4T 1.448(12) . no
O1T C1T 1.458(12) . no
C1T C2T 1.548(14) . no
C2T C3T 1.528(17) . no
C3T C4T 1.527(16) . no
N71 O72 1.142(16) . no
N71 O71 1.194(16) . no
N71 O73 1.22(2) . no
N71 O73A 1.90(2) . no
N71A O72 1.09(2) . no
N71A O73A 1.22(2) . no
N71A O71 1.26(2) . no
N71A O73 1.855(19) . no
O73 La1 2.633(11) 2_665 no
O73 OW1 2.838(14) 2_665 no
O101 C101 1.458(17) . no
O101 C104 1.471(18) . no
C101 C102 1.41(3) . no
C102 C103 1.41(3) . no
C103 C104 1.49(3) . no
O201 C204 1.444(19) . no
O201 C201 1.458(18) . no
C201 C202 1.52(3) . no
C202 C203 1.43(3) . no
C203 C204 1.52(3) . no
