#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:06:41 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/73/7237302.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_7237302
loop_
_publ_author_name
'Kaczmarek, Anna M.'
_publ_section_title
;
 Eu3+/Tb3+ and Dy3+ POM@MOFs and 2D coordination polymers based on
 pyridine-2,6-dicarboxylic acid for ratiometric optical temperature
 sensing
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5916
_journal_paper_doi               10.1039/C8TC01062E
_journal_volume                  6
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H12 La4 N4 O32, Mo12 O40 Si, 2(O)'
_chemical_formula_sum            'C28 H12 La4 Mo12 N4 O74 Si'
_chemical_formula_weight         3323.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-02-14
_audit_creation_method
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-03-01 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.948(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4498(4)
_cell_length_b                   15.6306(2)
_cell_length_c                   22.1378(3)
_cell_measurement_reflns_used    14152
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.3780
_cell_measurement_theta_min      3.1660
_cell_volume                     7758.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  90.00   1.00   30.00    --   10.33-165.00  72.00   65
  2  ω     20.00  50.00   1.00   30.00    --   10.33-116.00-140.00   30
  3  ω    -46.00  38.00   1.00   30.00    --   10.33 -57.00 -60.00   84
  4  ω     -6.00  40.00   1.00   30.00    --   10.33  38.00 -30.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0034103000
_diffrn_orient_matrix_UB_12      0.0426102000
_diffrn_orient_matrix_UB_13      -0.0102369000
_diffrn_orient_matrix_UB_21      -0.0200751000
_diffrn_orient_matrix_UB_22      -0.0085477000
_diffrn_orient_matrix_UB_23      -0.0250555000
_diffrn_orient_matrix_UB_31      -0.0242462000
_diffrn_orient_matrix_UB_32      0.0130252000
_diffrn_orient_matrix_UB_33      0.0171546000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20420
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.454
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.162
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.845
_exptl_crystal_description       block
_exptl_crystal_F_000             6184
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.089
_refine_diff_density_max         5.194
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.254
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         11228
_refine_ls_number_restraints     1853
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0505
_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)+(0.0751P)²+149.8981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                10807
_reflns_number_total             11228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc01062e2.cif
_cod_data_source_block           la_pdc_mo12o40si
_cod_database_code               7237302
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C28 H12 La4 Mo12 N4 O74 Si'
_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.
;
_reflns_odcompleteness_completeness 95.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.88(2)
 0.12(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.002 and
sigma for terminal atoms of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18),
 C19(H19), C24(H24), C25(H25), C26(H26)
;
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.286
_oxdiff_exptl_absorpt_empirical_full_min 0.782
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -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
La1 La 0.59745(4) 0.61509(6) 0.66700(4) 0.0102(2) Uani 1 1 d . U
La2 La 0.53869(5) 0.87977(6) 0.44872(4) 0.0107(2) Uani 1 1 d . U
La3 La 0.81589(4) 0.88742(6) 0.54509(4) 0.0112(2) Uani 1 1 d . U
La4 La 0.87920(5) 0.88148(6) 0.26219(4) 0.0099(2) Uani 1 1 d . U
O41 O 0.9832(6) 0.3957(8) 0.6740(6) 0.014(2) Uani 1 1 d . U
O42 O 0.9537(6) 0.5105(8) 0.7266(5) 0.015(2) Uani 1 1 d . U
O43 O 0.6884(6) 0.5334(8) 0.6974(6) 0.0166(19) Uani 1 1 d . U
O44 O 0.7677(6) 0.6043(8) 0.7349(6) 0.016(2) Uani 1 1 d . U
O45 O 0.5836(6) 0.6415(8) 0.7781(6) 0.0146(18) Uani 1 1 d . U
O46 O 0.5470(6) 0.7111(8) 0.8557(5) 0.015(2) Uani 1 1 d . U
O47 O 0.5739(6) 0.7272(8) 0.5885(6) 0.0155(18) Uani 1 1 d . U
O48 O 0.5343(6) 0.8513(8) 0.5574(6) 0.0156(19) Uani 1 1 d . U
O49 O 0.5461(6) 0.5407(9) 0.5760(6) 0.021(2) Uani 1 1 d . U
O50 O 0.5714(6) 0.4711(8) 0.7108(6) 0.019(2) Uani 1 1 d . U
O51 O 0.6845(6) 0.7278(8) 0.7022(6) 0.016(2) Uani 1 1 d . U
O52 O 0.6763(6) 0.6230(9) 0.5803(6) 0.020(2) Uani 1 1 d . U
O53 O 0.4582(6) 0.9847(8) 0.4836(5) 0.0161(19) Uani 1 1 d . U
O54 O 0.4299(6) 1.0981(9) 0.5352(6) 0.018(2) Uani 1 1 d . U
O55 O 0.6480(6) 0.9002(8) 0.4764(6) 0.0145(18) Uani 1 1 d . U
O56 O 0.7272(6) 0.9730(8) 0.5158(6) 0.0165(19) Uani 1 1 d . U
O57 O 0.5745(6) 0.9817(8) 0.3629(5) 0.014(2) Uani 1 1 d . U
O58 O 0.4516(6) 0.9084(9) 0.3713(6) 0.018(2) Uani 1 1 d . U
O59 O 0.4577(6) 0.7708(9) 0.4656(6) 0.025(2) Uani 1 1 d . U
O60 O 0.5908(6) 0.7357(8) 0.4693(6) 0.017(2) Uani 1 1 d . U
O61 O 0.8389(6) 0.7729(8) 0.6226(5) 0.0154(19) Uani 1 1 d . U
O62 O 0.8823(6) 0.6503(8) 0.6537(6) 0.017(2) Uani 1 1 d . U
O63 O 0.8278(6) 0.8664(8) 0.4340(6) 0.0167(19) Uani 1 1 d . U
O64 O 0.8671(6) 0.7979(8) 0.3552(5) 0.016(2) Uani 1 1 d . U
O65 O 0.7316(6) 0.7725(8) 0.5097(6) 0.017(2) Uani 1 1 d . U
O66 O 0.8412(6) 1.0349(9) 0.5057(6) 0.020(2) Uani 1 1 d . U
O67 O 0.7354(7) 0.8768(8) 0.6279(6) 0.021(2) Uani 1 1 d . U
O68 O 0.8674(6) 0.9546(9) 0.6419(6) 0.022(2) Uani 1 1 d . U
O69 O 0.8379(6) 0.7314(9) 0.2436(6) 0.020(2) Uani 1 1 d . U
O70 O 0.8417(6) 0.9889(8) 0.3427(6) 0.016(2) Uani 1 1 d . U
O71 O 0.9663(6) 0.9160(9) 0.3402(6) 0.018(2) Uani 1 1 d . U
O72 O 0.9680(6) 0.7829(9) 0.2479(6) 0.020(2) Uani 1 1 d . U
N1 N 0.8418(7) 0.4791(9) 0.7039(6) 0.011(2) Uani 1 1 d . U
N2 N 0.5446(7) 0.7569(10) 0.6993(6) 0.0124(18) Uani 1 1 d . U
N3 N 0.5728(7) 1.0205(10) 0.5065(6) 0.0128(18) Uani 1 1 d . U
N4 N 0.8666(7) 0.7474(10) 0.5101(7) 0.0129(18) Uani 1 1 d . U
C1 C 0.9440(8) 0.4435(11) 0.6952(8) 0.012(2) Uani 1 1 d . U
C2 C 0.8796(8) 0.4215(12) 0.6837(8) 0.012(2) Uani 1 1 d . U
C3 C 0.8599(8) 0.3466(11) 0.6539(8) 0.011(2) Uani 1 1 d . U
H3 H 0.8874 0.3064 0.6392 0.013 Uiso 1 1 calc R .
C4 C 0.7994(8) 0.3334(12) 0.6468(8) 0.014(3) Uani 1 1 d . U
H4 H 0.7849 0.2812 0.6296 0.016 Uiso 1 1 calc R .
C5 C 0.7601(9) 0.3931(12) 0.6636(9) 0.016(3) Uani 1 1 d . U
H5 H 0.7184 0.3852 0.6563 0.019 Uiso 1 1 calc R .
C6 C 0.7825(8) 0.4667(11) 0.6920(8) 0.012(2) Uani 1 1 d . U
C7 C 0.7434(8) 0.5382(12) 0.7096(8) 0.013(2) Uani 1 1 d . U
C8 C 0.5565(8) 0.7021(11) 0.8011(8) 0.012(2) Uani 1 1 d . U
C9 C 0.5288(8) 0.7674(11) 0.7568(8) 0.013(2) Uani 1 1 d . U
C10 C 0.4892(8) 0.8279(12) 0.7734(8) 0.014(3) Uani 1 1 d . U
H10 H 0.4817 0.8367 0.8147 0.016 Uiso 1 1 calc R .
C11 C 0.4592(9) 0.8778(12) 0.7272(9) 0.016(3) Uani 1 1 d . U
H11 H 0.4282 0.9162 0.7365 0.019 Uiso 1 1 calc R .
C12 C 0.4763(8) 0.8688(12) 0.6692(8) 0.014(3) Uani 1 1 d . U
H12 H 0.4591 0.9029 0.6374 0.017 Uiso 1 1 calc R .
C13 C 0.5197(8) 0.8082(12) 0.6583(8) 0.012(2) Uani 1 1 d . U
C14 C 0.5428(8) 0.7953(12) 0.5958(8) 0.013(2) Uani 1 1 d . U
C15 C 0.4676(9) 1.0507(12) 0.5140(8) 0.016(2) Uani 1 1 d . U
C16 C 0.5320(8) 1.0780(12) 0.5262(8) 0.015(2) Uani 1 1 d . U
C17 C 0.5489(9) 1.1514(12) 0.5558(8) 0.015(2) Uani 1 1 d . U
H17 H 0.5196 1.1905 0.5686 0.018 Uiso 1 1 calc R .
C18 C 0.6109(8) 1.1689(12) 0.5675(8) 0.016(3) Uani 1 1 d . U
H18 H 0.6240 1.2200 0.5872 0.019 Uiso 1 1 calc R .
C19 C 0.6515(9) 1.1079(11) 0.5487(8) 0.013(3) Uani 1 1 d . U
H19 H 0.6931 1.1167 0.5565 0.016 Uiso 1 1 calc R .
C20 C 0.6318(8) 1.0358(12) 0.5193(8) 0.012(2) Uani 1 1 d . U
C21 C 0.6721(8) 0.9643(11) 0.5006(8) 0.012(2) Uani 1 1 d . U
C22 C 0.8690(8) 0.7056(11) 0.6151(8) 0.013(2) Uani 1 1 d . U
C23 C 0.8923(8) 0.6950(12) 0.5529(8) 0.013(2) Uani 1 1 d . U
C24 C 0.9318(8) 0.6316(12) 0.5404(8) 0.013(3) Uani 1 1 d . U
H24 H 0.9490 0.5961 0.5715 0.015 Uiso 1 1 calc R .
C25 C 0.9457(9) 0.6212(11) 0.4795(8) 0.014(3) Uani 1 1 d . U
H25 H 0.9727 0.5778 0.4683 0.017 Uiso 1 1 calc R .
C26 C 0.9199(8) 0.6748(12) 0.4366(8) 0.013(2) Uani 1 1 d . U
H26 H 0.9287 0.6680 0.3954 0.016 Uiso 1 1 calc R .
C27 C 0.8822(8) 0.7368(11) 0.4524(8) 0.011(2) Uani 1 1 d . U
C28 C 0.8571(8) 0.8052(12) 0.4112(8) 0.015(2) Uani 1 1 d . U
Mo1 Mo 0.13917(8) 0.72800(10) 0.23587(7) 0.0163(4) Uani 1 1 d . U
Mo2 Mo 0.07205(7) 0.70601(11) 0.38432(7) 0.0172(4) Uani 1 1 d . U
Mo3 Mo 0.08414(8) 0.49315(11) 0.39386(7) 0.0177(4) Uani 1 1 d . U
Mo4 Mo 0.12785(7) 0.51250(11) 0.23614(7) 0.0167(4) Uani 1 1 d . U
Mo5 Mo 0.20769(7) 0.83965(10) 0.37094(7) 0.0165(4) Uani 1 1 d . U
Mo6 Mo 0.15179(7) 0.62005(10) 0.50129(7) 0.0127(3) Uani 1 1 d . U
Mo7 Mo 0.22322(8) 0.38773(10) 0.34673(8) 0.0201(4) Uani 1 1 d . U
Mo8 Mo 0.25833(7) 0.60635(10) 0.20684(7) 0.0131(4) Uani 1 1 d . U
Mo9 Mo 0.33030(7) 0.74559(11) 0.32322(7) 0.0168(4) Uani 1 1 d . U
Mo10 Mo 0.29323(8) 0.72534(11) 0.46897(7) 0.0172(4) Uani 1 1 d . U
Mo11 Mo 0.28310(7) 0.48867(11) 0.46996(7) 0.0169(4) Uani 1 1 d . U
Mo12 Mo 0.34558(8) 0.50832(11) 0.33622(8) 0.0200(4) Uani 1 1 d . U
Si1 Si 0.2094(3) 0.6134(3) 0.3562(3) 0.0114(8) Uani 1 1 d . U
O1 O 0.0967(6) 0.7940(9) 0.1908(6) 0.021(2) Uani 1 1 d . U
O2 O 0.0851(6) 0.7125(8) 0.3030(6) 0.0177(18) Uani 1 1 d . U
O3 O 0.0162(6) 0.7747(9) 0.3927(6) 0.022(2) Uani 1 1 d . U
O4 O 0.0367(6) 0.6003(8) 0.3826(6) 0.0195(18) Uani 1 1 d . U
O5 O 0.0269(6) 0.4244(9) 0.4008(6) 0.022(2) Uani 1 1 d . U
O6 O 0.0864(6) 0.5056(9) 0.3053(6) 0.0189(18) Uani 1 1 d . U
O7 O 0.0932(6) 0.4442(9) 0.1876(6) 0.020(2) Uani 1 1 d . U
O8 O 0.0975(6) 0.6171(8) 0.2097(6) 0.0171(18) Uani 1 1 d . U
O9 O 0.1811(6) 0.8000(8) 0.2859(6) 0.0179(18) Uani 1 1 d . U
O10 O 0.1397(6) 0.7921(8) 0.3942(5) 0.0164(18) Uani 1 1 d . U
O11 O 0.0921(6) 0.6939(9) 0.4732(6) 0.0194(18) Uani 1 1 d . U
O12 O 0.0980(6) 0.5233(8) 0.4749(6) 0.0179(18) Uani 1 1 d . U
O13 O 0.1480(6) 0.4226(9) 0.3889(6) 0.0192(18) Uani 1 1 d . U
O14 O 0.1859(6) 0.4310(9) 0.2791(6) 0.0205(18) Uani 1 1 d . U
O15 O 0.1992(6) 0.5275(8) 0.1852(6) 0.0170(18) Uani 1 1 d . U
O16 O 0.1995(6) 0.6994(8) 0.1859(6) 0.0174(18) Uani 1 1 d . U
O17 O 0.1922(6) 0.9439(9) 0.3671(6) 0.022(2) Uani 1 1 d . U
O18 O 0.1386(6) 0.6149(8) 0.5745(6) 0.018(2) Uani 1 1 d . U
O19 O 0.2105(6) 0.2815(9) 0.3393(6) 0.024(2) Uani 1 1 d . U
O20 O 0.2954(7) 0.6092(9) 0.1434(6) 0.022(3) Uani 1 1 d . U
O21 O 0.2852(6) 0.8440(9) 0.3294(6) 0.0192(18) Uani 1 1 d . U
O22 O 0.2512(6) 0.8328(8) 0.4441(6) 0.0192(18) Uani 1 1 d . U
O23 O 0.2144(6) 0.6964(8) 0.4976(6) 0.0170(18) Uani 1 1 d . U
O24 O 0.2124(6) 0.5273(8) 0.4949(6) 0.0187(18) Uani 1 1 d . U
O25 O 0.2564(6) 0.3872(8) 0.4347(6) 0.0215(19) Uani 1 1 d . U
O26 O 0.3011(6) 0.3985(9) 0.3244(6) 0.0205(18) Uani 1 1 d . U
O27 O 0.3041(6) 0.5340(8) 0.2547(6) 0.0182(18) Uani 1 1 d . U
O28 O 0.2958(6) 0.7010(8) 0.2539(6) 0.0174(18) Uani 1 1 d . U
O29 O 0.3951(6) 0.7864(9) 0.2999(6) 0.020(2) Uani 1 1 d . U
O30 O 0.3506(6) 0.7543(9) 0.4125(6) 0.0198(18) Uani 1 1 d . U
O31 O 0.3280(6) 0.7661(9) 0.5310(6) 0.020(2) Uani 1 1 d . U
O32 O 0.3097(6) 0.6120(8) 0.4755(6) 0.0195(18) Uani 1 1 d . U
O33 O 0.3153(6) 0.4532(9) 0.5343(6) 0.023(2) Uani 1 1 d . U
O34 O 0.3538(6) 0.4848(9) 0.4175(6) 0.0219(19) Uani 1 1 d . U
O35 O 0.4108(6) 0.4723(9) 0.3115(6) 0.021(2) Uani 1 1 d . U
O36 O 0.3580(6) 0.6243(8) 0.3399(6) 0.0204(18) Uani 1 1 d . U
O37 O 0.2479(6) 0.6994(8) 0.3727(6) 0.0164(15) Uani 1 1 d . U
O38 O 0.1507(6) 0.6106(8) 0.3945(6) 0.0150(15) Uani 1 1 d . U
O39 O 0.1902(6) 0.6151(8) 0.2841(6) 0.0153(15) Uani 1 1 d . U
O40 O 0.2515(6) 0.5290(8) 0.3717(6) 0.0177(15) Uani 1 1 d . U
O73 O 0.4445(8) 0.6020(11) 0.5042(8) 0.037(4) Uani 1 1 d . U
O74 O 0.9677(7) 0.6093(9) 0.2112(7) 0.028(4) Uani 1 1 d . U
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'
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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-30 5 -7 0.0395
30 6 5 0.0546
-12 -3 -28 0.0541
11 -17 -16 0.0384
13 -2 27 0.0529
-32 -2 4 0.0469
-1 -21 -11 0.0491
26 12 -7 0.0564
-21 -6 23 0.0614
14 13 -22 0.0523
-16 19 0 0.0384
15 -19 0 0.0502
-4 4 30 0.0500
31 -5 4 0.0546
11 -5 -29 0.0528
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
O41 La1 O51 136.6(4) 2_465 .
O41 La1 O52 137.8(4) 2_465 .
O41 La1 N2 64.9(4) 2_465 .
O43 La1 O41 139.4(4) . 2_465
O43 La1 O45 87.8(4) . .
O43 La1 O47 133.8(4) . .
O43 La1 O49 108.2(4) . .
O43 La1 O50 68.9(4) . .
O43 La1 O51 71.7(4) . .
O43 La1 O52 69.6(4) . .
O43 La1 N2 137.7(4) . .
O45 La1 O41 77.3(4) . 2_465
O45 La1 O49 140.3(4) . .
O45 La1 O50 74.3(4) . .
O45 La1 O51 74.8(4) . .
O45 La1 O52 143.9(4) . .
O45 La1 N2 61.2(4) . .
O47 La1 O41 85.0(4) . 2_465
O47 La1 O45 121.9(4) . .
O47 La1 O49 72.6(4) . .
O47 La1 O50 147.4(4) . .
O47 La1 O51 82.4(4) . .
O47 La1 O52 66.1(4) . .
O47 La1 N2 61.1(4) . .
O49 La1 O41 66.9(4) . 2_465
O49 La1 O51 144.3(4) . .
O49 La1 O52 75.2(4) . .
O49 La1 N2 114.1(4) . .
O50 La1 O41 70.7(4) . 2_465
O50 La1 O49 78.1(4) . .
O50 La1 O51 130.1(4) . .
O50 La1 O52 119.3(4) . .
O50 La1 N2 121.9(4) . .
O52 La1 O51 71.5(4) . .
N2 La1 O51 72.7(4) . .
N2 La1 O52 118.7(4) . .
O46 La2 O53 133.1(4) 4_464 .
O46 La2 O55 99.1(4) 4_464 .
O46 La2 O57 73.3(4) 4_464 .
O46 La2 O58 68.8(4) 4_464 .
O46 La2 O59 79.9(4) 4_464 .
O46 La2 O60 66.3(4) 4_464 .
O46 La2 N3 146.7(4) 4_464 .
O48 La2 O46 135.1(4) . 4_464
O48 La2 O53 76.0(4) . .
O48 La2 O55 82.7(4) . .
O48 La2 O57 147.7(4) . .
O48 La2 O58 128.1(4) . .
O48 La2 O59 70.6(4) . .
O48 La2 O60 73.0(4) . .
O48 La2 N3 72.6(4) . .
O53 La2 O57 94.3(4) . .
O53 La2 N3 61.1(4) . .
O55 La2 O53 122.3(4) . .
O55 La2 O57 76.7(4) . .
O55 La2 O58 146.9(4) . .
O55 La2 O59 138.4(4) . .
O55 La2 O60 68.8(4) . .
O55 La2 N3 61.4(4) . .
O57 La2 N3 75.8(4) . .
O58 La2 O53 64.5(4) . .
O58 La2 O57 70.4(4) . .
O58 La2 N3 111.7(4) . .
O59 La2 O53 82.2(5) . .
O59 La2 O57 139.5(4) . .
O59 La2 O58 71.8(4) . .
O59 La2 O60 73.0(5) . .
O59 La2 N3 133.0(5) . .
O60 La2 O53 145.3(4) . .
O60 La2 O57 120.3(4) . .
O60 La2 O58 126.5(4) . .
O60 La2 N3 121.8(5) . .
O54 La3 O65 135.7(4) 2_575 .
O54 La3 O67 141.1(4) 2_575 .
O54 La3 O68 68.6(4) 2_575 .
O54 La3 N4 66.4(5) 2_575 .
O56 La3 O54 136.1(4) . 2_575
O56 La3 O61 134.6(4) . .
O56 La3 O63 86.5(4) . .
O56 La3 O65 74.8(4) . .
O56 La3 O66 67.0(4) . .
O56 La3 O67 69.1(4) . .
O56 La3 O68 108.5(4) . .
O56 La3 N4 137.7(4) . .
O61 La3 O54 87.2(4) . 2_575
O61 La3 O65 80.8(4) . .
O61 La3 O66 147.0(4) . .
O61 La3 O67 66.8(4) . .
O61 La3 O68 70.0(4) . .
O61 La3 N4 61.8(4) . .
O63 La3 O54 76.9(4) . 2_575
O63 La3 O61 123.2(4) . .
O63 La3 O65 74.7(4) . .
O63 La3 O66 75.2(4) . .
O63 La3 O67 141.4(5) . .
O63 La3 O68 142.6(4) . .
O63 La3 N4 61.8(4) . .
O66 La3 O54 69.6(4) . 2_575
O66 La3 O65 132.2(4) . .
O66 La3 O67 117.9(4) . .
O66 La3 O68 79.6(4) . .
O66 La3 N4 123.5(4) . .
O67 La3 O65 70.4(4) . .
O68 La3 O65 141.6(4) . .
O68 La3 O67 75.2(4) . .
N4 La3 O65 70.4(4) . .
N4 La3 O67 118.6(4) . .
N4 La3 O68 113.7(4) . .
O42 La4 O44 121.6(4) 4_464 4_464
O42 La4 O69 143.6(4) 4_464 .
O42 La4 O70 91.4(4) 4_464 .
O42 La4 O71 65.2(4) 4_464 .
O42 La4 O72 80.3(4) 4_464 .
O42 La4 N1 59.8(4) 4_464 4_464
O44 La4 O70 76.1(4) 4_464 .
O44 La4 O71 146.5(4) 4_464 .
O44 La4 N1 62.0(4) 4_464 4_464
O62 La4 O42 77.2(4) 4_464 4_464
O62 La4 O44 82.1(4) 4_464 4_464
O62 La4 O64 136.0(4) 4_464 .
O62 La4 O69 71.6(4) 4_464 .
O62 La4 O70 145.2(4) 4_464 .
O62 La4 O71 129.3(4) 4_464 .
O62 La4 O72 72.2(4) 4_464 .
O62 La4 N1 73.4(4) 4_464 4_464
O64 La4 O42 135.8(4) . 4_464
O64 La4 O44 95.4(4) . 4_464
O64 La4 O69 65.9(4) . .
O64 La4 O70 73.6(4) . .
O64 La4 O71 70.5(4) . .
O64 La4 O72 84.5(4) . .
O64 La4 N1 142.9(4) . 4_464
O69 La4 O44 72.4(4) . 4_464
O69 La4 O70 125.0(4) . .
O69 La4 O71 123.6(4) . .
O69 La4 O72 72.8(4) . .
O69 La4 N1 125.1(4) . 4_464
O70 La4 N1 72.5(4) . 4_464
O71 La4 O70 70.8(4) . .
O71 La4 N1 111.2(4) . 4_464
O72 La4 O44 141.7(4) . 4_464
O72 La4 O70 138.8(4) . .
O72 La4 O71 69.0(4) . .
O72 La4 N1 131.8(4) . 4_464
C1 O41 La1 140.7(12) . 2_565
C1 O42 La4 128.5(11) . 4_465
C7 O43 La1 145.0(12) . .
C7 O44 La4 124.3(12) . 4_465
C8 O45 La1 127.4(11) . .
C8 O46 La2 138.9(12) . 4_465
C14 O47 La1 126.0(10) . .
C14 O48 La2 142.7(12) . .
C15 O53 La2 125.8(12) . .
C15 O54 La3 141.6(13) . 2_475
C21 O55 La2 127.1(12) . .
C21 O56 La3 140.8(12) . .
C22 O61 La3 126.4(11) . .
C22 O62 La4 142.8(12) . 4_465
C28 O63 La3 124.6(12) . .
C28 O64 La4 142.8(12) . .
C2 N1 La4 121.9(12) . 4_465
C2 N1 C6 118.4(16) . .
C6 N1 La4 119.7(11) . 4_465
C9 N2 La1 120.2(11) . .
C13 N2 La1 120.5(11) . .
C13 N2 C9 117.1(15) . .
C16 N3 La2 121.2(12) . .
C20 N3 La2 120.2(11) . .
C20 N3 C16 118.5(16) . .
C23 N4 La3 118.5(11) . .
C27 N4 La3 121.5(11) . .
C27 N4 C23 117.6(15) . .
O41 C1 O42 126.0(17) . .
O41 C1 C2 119.2(16) . .
O42 C1 C2 114.9(16) . .
N1 C2 C1 114.6(16) . .
N1 C2 C3 122.0(17) . .
C3 C2 C1 123.4(16) . .
C2 C3 H3 121.2 . .
C4 C3 C2 117.7(17) . .
C4 C3 H3 121.2 . .
C3 C4 H4 119.3 . .
C5 C4 C3 121.4(18) . .
C5 C4 H4 119.3 . .
C4 C5 H5 121.0 . .
C4 C5 C6 118.0(19) . .
C6 C5 H5 121.0 . .
N1 C6 C5 122.3(17) . .
N1 C6 C7 115.4(16) . .
C5 C6 C7 122.3(17) . .
O43 C7 O44 122.4(17) . .
O43 C7 C6 119.2(17) . .
O44 C7 C6 118.4(17) . .
O45 C8 O46 126.3(17) . .
O45 C8 C9 115.9(15) . .
O46 C8 C9 117.6(15) . .
N2 C9 C8 114.0(15) . .
N2 C9 C10 123.1(17) . .
C10 C9 C8 122.8(16) . .
C9 C10 H10 120.7 . .
C9 C10 C11 118.5(17) . .
C11 C10 H10 120.7 . .
C10 C11 H11 120.9 . .
C12 C11 C10 118.1(17) . .
C12 C11 H11 120.9 . .
C11 C12 H12 121.1 . .
C11 C12 C13 117.9(17) . .
C13 C12 H12 121.1 . .
N2 C13 C12 124.9(16) . .
N2 C13 C14 113.3(15) . .
C12 C13 C14 121.7(16) . .
O47 C14 C13 115.9(15) . .
O48 C14 O47 124.7(16) . .
O48 C14 C13 119.2(16) . .
O53 C15 C16 117.6(16) . .
O54 C15 O53 127.0(18) . .
O54 C15 C16 115.3(17) . .
N3 C16 C15 113.9(16) . .
C17 C16 N3 122.0(18) . .
C17 C16 C15 124.1(17) . .
C16 C17 H17 120.3 . .
C16 C17 C18 119.4(18) . .
C18 C17 H17 120.3 . .
C17 C18 H18 121.3 . .
C19 C18 C17 117.4(18) . .
C19 C18 H18 121.3 . .
C18 C19 H19 119.8 . .
C20 C19 C18 120.4(19) . .
C20 C19 H19 119.8 . .
N3 C20 C19 122.2(17) . .
N3 C20 C21 113.8(16) . .
C19 C20 C21 124.0(17) . .
O55 C21 O56 126.5(17) . .
O55 C21 C20 117.4(16) . .
O56 C21 C20 115.9(16) . .
O61 C22 C23 115.1(15) . .
O62 C22 O61 126.8(16) . .
O62 C22 C23 118.1(16) . .
N4 C23 C22 114.6(15) . .
N4 C23 C24 123.6(16) . .
C24 C23 C22 121.5(16) . .
C23 C24 H24 121.5 . .
C23 C24 C25 117.0(17) . .
C25 C24 H24 121.5 . .
C24 C25 H25 120.5 . .
C26 C25 C24 119.0(17) . .
C26 C25 H25 120.5 . .
C25 C26 H26 119.7 . .
C27 C26 C25 120.6(17) . .
C27 C26 H26 119.7 . .
N4 C27 C28 112.4(15) . .
C26 C27 N4 122.1(17) . .
C26 C27 C28 125.4(16) . .
O63 C28 C27 118.6(15) . .
O64 C28 O63 124.7(17) . .
O64 C28 C27 116.7(16) . .
O1 Mo1 O2 99.7(6) . .
O1 Mo1 O8 96.6(6) . .
O1 Mo1 O9 104.0(6) . .
O1 Mo1 O16 101.7(6) . .
O1 Mo1 O39 168.1(6) . .
O2 Mo1 O8 79.5(5) . .
O2 Mo1 O39 82.5(5) . .
O8 Mo1 O39 72.2(5) . .
O9 Mo1 O2 86.4(5) . .
O9 Mo1 O8 156.8(6) . .
O9 Mo1 O16 98.2(6) . .
O9 Mo1 O39 87.8(5) . .
O16 Mo1 O2 156.3(6) . .
O16 Mo1 O8 88.0(5) . .
O16 Mo1 O39 74.5(5) . .
O2 Mo2 O10 85.0(5) . .
O2 Mo2 O11 157.8(6) . .
O2 Mo2 O38 88.4(5) . .
O3 Mo2 O2 103.4(6) . .
O3 Mo2 O4 104.8(6) . .
O3 Mo2 O10 97.1(6) . .
O3 Mo2 O11 94.9(6) . .
O3 Mo2 O38 168.0(6) . .
O4 Mo2 O2 96.9(6) . .
O4 Mo2 O10 156.9(6) . .
O4 Mo2 O11 90.6(6) . .
O4 Mo2 O38 75.4(5) . .
O10 Mo2 O38 81.6(5) . .
O11 Mo2 O10 80.1(5) . .
O11 Mo2 O38 73.2(5) . .
O4 Mo3 O38 71.5(5) . .
O5 Mo3 O4 98.1(6) . .
O5 Mo3 O6 102.2(6) . .
O5 Mo3 O12 99.4(6) . .
O5 Mo3 O13 103.1(6) . .
O5 Mo3 O38 167.5(6) . .
O6 Mo3 O4 80.4(5) . .
O6 Mo3 O38 83.2(5) . .
O12 Mo3 O4 88.3(6) . .
O12 Mo3 O6 156.8(6) . .
O12 Mo3 O38 74.0(5) . .
O13 Mo3 O4 157.0(6) . .
O13 Mo3 O6 86.5(6) . .
O13 Mo3 O12 96.8(6) . .
O13 Mo3 O38 88.4(5) . .
O6 Mo4 O8 96.9(6) . .
O6 Mo4 O14 85.0(6) . .
O6 Mo4 O15 157.5(6) . .
O6 Mo4 O39 88.8(5) . .
O7 Mo4 O6 104.9(6) . .
O7 Mo4 O8 102.1(6) . .
O7 Mo4 O14 99.6(6) . .
O7 Mo4 O15 94.1(6) . .
O7 Mo4 O39 166.2(6) . .
O8 Mo4 O14 157.0(6) . .
O8 Mo4 O15 90.6(5) . .
O8 Mo4 O39 75.0(5) . .
O14 Mo4 O39 82.1(5) . .
O15 Mo4 O14 79.9(5) . .
O15 Mo4 O39 72.6(5) . .
O9 Mo5 O37 80.1(5) . .
O10 Mo5 O9 85.8(5) . .
O10 Mo5 O21 155.9(6) . .
O10 Mo5 O22 98.2(6) . .
O10 Mo5 O37 86.6(5) . .
O17 Mo5 O9 101.5(6) . .
O17 Mo5 O10 103.9(6) . .
O17 Mo5 O21 97.3(6) . .
O17 Mo5 O22 101.6(6) . .
O17 Mo5 O37 169.4(6) . .
O21 Mo5 O9 78.9(5) . .
O21 Mo5 O37 72.6(5) . .
O22 Mo5 O9 154.9(6) . .
O22 Mo5 O21 88.4(5) . .
O22 Mo5 O37 75.4(5) . .
O11 Mo6 O12 87.6(6) . .
O11 Mo6 O24 155.8(6) . .
O11 Mo6 O38 74.5(5) . .
O12 Mo6 O38 71.7(5) . .
O18 Mo6 O11 101.3(6) . .
O18 Mo6 O12 96.5(6) . .
O18 Mo6 O23 104.3(6) . .
O18 Mo6 O24 101.0(6) . .
O18 Mo6 O38 167.4(6) . .
O23 Mo6 O11 97.0(6) . .
O23 Mo6 O12 157.3(5) . .
O23 Mo6 O24 86.7(6) . .
O23 Mo6 O38 88.0(5) . .
O24 Mo6 O12 80.5(5) . .
O24 Mo6 O38 81.7(5) . .
O13 Mo7 O25 80.5(5) . .
O13 Mo7 O40 82.1(5) . .
O14 Mo7 O13 85.4(5) . .
O14 Mo7 O25 156.7(6) . .
O14 Mo7 O26 98.6(6) . .
O14 Mo7 O40 87.2(5) . .
O19 Mo7 O13 99.6(6) . .
O19 Mo7 O14 102.6(6) . .
O19 Mo7 O25 98.0(6) . .
O19 Mo7 O26 102.8(6) . .
O19 Mo7 O40 170.1(6) . .
O25 Mo7 O40 72.6(5) . .
O26 Mo7 O13 155.8(6) . .
O26 Mo7 O25 87.2(6) . .
O26 Mo7 O40 74.4(5) . .
O15 Mo8 O16 88.2(6) . .
O15 Mo8 O28 156.1(5) . .
O15 Mo8 O39 75.1(5) . .
O16 Mo8 O39 71.4(5) . .
O20 Mo8 O15 100.4(6) . .
O20 Mo8 O16 97.9(6) . .
O20 Mo8 O27 102.4(6) . .
O20 Mo8 O28 102.0(6) . .
O20 Mo8 O39 168.3(6) . .
O27 Mo8 O15 96.4(6) . .
O27 Mo8 O16 158.0(5) . .
O27 Mo8 O28 86.9(6) . .
O27 Mo8 O39 88.9(5) . .
O28 Mo8 O16 80.6(5) . .
O28 Mo8 O39 81.3(5) . .
O21 Mo9 O30 88.2(5) . .
O21 Mo9 O36 158.4(6) . .
O21 Mo9 O37 76.8(5) . .
O28 Mo9 O21 99.8(6) . .
O28 Mo9 O30 156.8(6) . .
O28 Mo9 O36 84.7(6) . .
O28 Mo9 O37 87.9(5) . .
O29 Mo9 O21 101.0(6) . .
O29 Mo9 O28 102.8(6) . .
O29 Mo9 O30 96.8(6) . .
O29 Mo9 O36 98.5(6) . .
O29 Mo9 O37 169.2(5) . .
O30 Mo9 O36 80.3(5) . .
O30 Mo9 O37 72.6(5) . .
O36 Mo9 O37 82.4(5) . .
O22 Mo10 O37 73.6(5) . .
O23 Mo10 O22 82.0(5) . .
O23 Mo10 O37 84.1(5) . .
O30 Mo10 O22 86.8(5) . .
O30 Mo10 O23 157.3(6) . .
O30 Mo10 O37 73.7(5) . .
O31 Mo10 O22 95.8(6) . .
O31 Mo10 O23 102.3(6) . .
O31 Mo10 O30 98.4(6) . .
O31 Mo10 O32 102.8(7) . .
O31 Mo10 O37 166.8(6) . .
O32 Mo10 O22 159.8(6) . .
O32 Mo10 O23 86.2(6) . .
O32 Mo10 O30 98.2(6) . .
O32 Mo10 O37 88.9(5) . .
O24 Mo11 O25 98.3(6) . .
O24 Mo11 O32 85.6(6) . .
O24 Mo11 O34 156.2(6) . .
O24 Mo11 O40 88.0(5) . .
O25 Mo11 O32 158.5(6) . .
O25 Mo11 O34 88.8(6) . .
O25 Mo11 O40 76.3(5) . .
O32 Mo11 O40 82.8(5) . .
O33 Mo11 O24 101.5(6) . .
O33 Mo11 O25 101.1(7) . .
O33 Mo11 O32 98.8(6) . .
O33 Mo11 O34 99.4(6) . .
O33 Mo11 O40 170.5(6) . .
O34 Mo11 O32 79.9(5) . .
O34 Mo11 O40 71.5(5) . .
O26 Mo12 O27 81.4(5) . .
O26 Mo12 O40 72.9(5) . .
O27 Mo12 O40 83.6(5) . .
O34 Mo12 O26 88.9(6) . .
O34 Mo12 O27 158.4(6) . .
O34 Mo12 O40 75.1(5) . .
O35 Mo12 O26 96.2(6) . .
O35 Mo12 O27 98.3(6) . .
O35 Mo12 O34 101.9(6) . .
O35 Mo12 O36 102.2(6) . .
O35 Mo12 O40 168.5(6) . .
O36 Mo12 O26 158.3(6) . .
O36 Mo12 O27 84.6(6) . .
O36 Mo12 O34 98.5(6) . .
O36 Mo12 O40 89.2(5) . .
O37 Si1 O39 108.5(7) . .
O37 Si1 O40 108.8(8) . .
O38 Si1 O37 110.1(7) . .
O38 Si1 O39 109.5(7) . .
O38 Si1 O40 110.2(7) . .
O39 Si1 O40 109.7(7) . .
Mo2 O2 Mo1 150.9(8) . .
Mo2 O4 Mo3 121.8(7) . .
Mo4 O6 Mo3 150.9(8) . .
Mo4 O8 Mo1 120.3(7) . .
Mo1 O9 Mo5 150.6(7) . .
Mo5 O10 Mo2 152.1(7) . .
Mo6 O11 Mo2 120.8(7) . .
Mo3 O12 Mo6 122.7(7) . .
Mo3 O13 Mo7 149.5(8) . .
Mo7 O14 Mo4 152.1(7) . .
Mo8 O15 Mo4 120.7(6) . .
Mo1 O16 Mo8 122.2(7) . .
Mo9 O21 Mo5 119.7(7) . .
Mo5 O22 Mo10 120.8(7) . .
Mo6 O23 Mo10 149.6(7) . .
Mo11 O24 Mo6 151.0(8) . .
Mo11 O25 Mo7 119.4(7) . .
Mo7 O26 Mo12 121.2(7) . .
Mo8 O27 Mo12 148.9(7) . .
Mo9 O28 Mo8 152.1(8) . .
Mo10 O30 Mo9 120.4(7) . .
Mo10 O32 Mo11 150.3(8) . .
Mo12 O34 Mo11 121.0(7) . .
Mo12 O36 Mo9 150.8(8) . .
Mo9 O37 Mo5 91.0(4) . .
Mo9 O37 Mo10 93.2(5) . .
Mo10 O37 Mo5 90.2(4) . .
Si1 O37 Mo5 124.2(7) . .
Si1 O37 Mo9 125.3(7) . .
Si1 O37 Mo10 123.1(7) . .
Mo2 O38 Mo3 91.2(5) . .
Mo2 O38 Mo6 91.5(4) . .
Mo3 O38 Mo6 91.7(4) . .
Si1 O38 Mo2 125.0(7) . .
Si1 O38 Mo3 123.6(7) . .
Si1 O38 Mo6 124.0(7) . .
Mo1 O39 Mo4 92.4(5) . .
Mo1 O39 Mo8 91.9(4) . .
Mo4 O39 Mo8 91.5(4) . .
Si1 O39 Mo1 124.0(7) . .
Si1 O39 Mo4 123.6(7) . .
Si1 O39 Mo8 124.0(7) . .
Mo11 O40 Mo7 91.8(5) . .
Mo12 O40 Mo7 91.6(5) . .
Mo12 O40 Mo11 92.3(5) . .
Si1 O40 Mo7 123.8(7) . .
Si1 O40 Mo11 123.6(7) . .
Si1 O40 Mo12 124.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O41 2.582(13) 2_465
La1 O43 2.472(13) .
La1 O45 2.529(12) .
La1 O47 2.506(13) .
La1 O49 2.550(13) .
La1 O50 2.531(13) .
La1 O51 2.715(13) .
La1 O52 2.680(13) .
La1 N2 2.631(15) .
La2 O46 2.515(12) 4_464
La2 O48 2.454(12) .
La2 O53 2.588(13) .
La2 O55 2.518(13) .
La2 O57 2.637(12) .
La2 O58 2.571(13) .
La2 O59 2.532(14) .
La2 O60 2.567(13) .
La2 N3 2.638(15) .
La3 O54 2.591(13) 2_575
La3 O56 2.458(13) .
La3 O61 2.515(12) .
La3 O63 2.510(13) .
La3 O65 2.697(13) .
La3 O66 2.539(13) .
La3 O67 2.644(13) .
La3 O68 2.604(13) .
La3 N4 2.603(15) .
La4 O42 2.530(13) 4_464
La4 O44 2.554(14) 4_464
La4 O62 2.457(13) 4_464
La4 O64 2.465(12) .
La4 O69 2.549(13) .
La4 O70 2.618(12) .
La4 O71 2.597(13) .
La4 O72 2.552(13) .
La4 N1 2.648(15) 4_464
O41 La1 2.582(13) 2_565
O41 C1 1.26(2) .
O42 La4 2.530(13) 4_465
O42 C1 1.27(2) .
O43 C7 1.25(2) .
O44 La4 2.554(14) 4_465
O44 C7 1.28(2) .
O45 C8 1.25(2) .
O46 La2 2.515(12) 4_465
O46 C8 1.25(2) .
O47 C14 1.29(2) .
O48 C14 1.23(2) .
O53 C15 1.24(2) .
O54 La3 2.591(13) 2_475
O54 C15 1.23(2) .
O55 C21 1.25(2) .
O56 C21 1.27(2) .
O61 C22 1.27(2) .
O62 La4 2.457(13) 4_465
O62 C22 1.24(2) .
O63 C28 1.28(2) .
O64 C28 1.28(2) .
N1 La4 2.648(15) 4_465
N1 C2 1.33(2) .
N1 C6 1.36(2) .
N2 C9 1.35(2) .
N2 C13 1.32(2) .
N3 C16 1.37(2) .
N3 C20 1.36(2) .
N4 C23 1.36(2) .
N4 C27 1.35(2) .
C1 C2 1.49(3) .
C2 C3 1.41(3) .
C3 H3 0.9500 .
C3 C4 1.37(3) .
C4 H4 0.9500 .
C4 C5 1.35(3) .
C5 H5 0.9500 .
C5 C6 1.39(3) .
C6 C7 1.49(3) .
C8 C9 1.53(2) .
C9 C10 1.36(3) .
C10 H10 0.9500 .
C10 C11 1.43(3) .
C11 H11 0.9500 .
C11 C12 1.37(3) .
C12 H12 0.9500 .
C12 C13 1.39(3) .
C13 C14 1.52(2) .
C15 C16 1.52(3) .
C16 C17 1.36(3) .
C17 H17 0.9500 .
C17 C18 1.43(3) .
C18 H18 0.9500 .
C18 C19 1.40(3) .
C19 H19 0.9500 .
C19 C20 1.36(3) .
C20 C21 1.51(2) .
C22 C23 1.51(2) .
C23 C24 1.37(3) .
C24 H24 0.9500 .
C24 C25 1.41(3) .
C25 H25 0.9500 .
C25 C26 1.37(3) .
C26 H26 0.9500 .
C26 C27 1.34(3) .
C27 C28 1.50(3) .
Mo1 O1 1.695(13) .
Mo1 O2 1.981(12) .
Mo1 O8 2.039(13) .
Mo1 O9 1.809(13) .
Mo1 O16 1.848(13) .
Mo1 O39 2.333(13) .
Mo2 O2 1.842(12) .
Mo2 O3 1.668(13) .
Mo2 O4 1.833(14) .
Mo2 O10 2.033(13) .
Mo2 O11 2.004(13) .
Mo2 O38 2.313(13) .
Mo3 O4 1.993(13) .
Mo3 O5 1.688(13) .
Mo3 O6 1.974(13) .
Mo3 O12 1.865(13) .
Mo3 O13 1.817(13) .
Mo3 O38 2.366(13) .
Mo4 O6 1.835(13) .
Mo4 O7 1.677(13) .
Mo4 O8 1.855(13) .
Mo4 O14 2.024(14) .
Mo4 O15 2.020(12) .
Mo4 O39 2.346(13) .
Mo5 O9 2.042(13) .
Mo5 O10 1.796(12) .
Mo5 O17 1.668(13) .
Mo5 O21 2.011(13) .
Mo5 O22 1.851(13) .
Mo5 O37 2.370(13) .
Mo6 O11 1.851(13) .
Mo6 O12 2.003(13) .
Mo6 O18 1.665(13) .
Mo6 O23 1.850(13) .
Mo6 O24 1.998(13) .
Mo6 O38 2.367(13) .
Mo7 O13 2.045(13) .
Mo7 O14 1.809(13) .
Mo7 O19 1.691(14) .
Mo7 O25 2.050(14) .
Mo7 O26 1.848(14) .
Mo7 O40 2.356(13) .
Mo8 O15 1.855(13) .
Mo8 O16 2.002(13) .
Mo8 O20 1.669(13) .
Mo8 O27 1.830(13) .
Mo8 O28 1.973(13) .
Mo8 O39 2.357(13) .
Mo9 O21 1.850(14) .
Mo9 O28 1.821(13) .
Mo9 O29 1.693(13) .
Mo9 O30 2.009(13) .
Mo9 O36 2.024(13) .
Mo9 O37 2.313(13) .
Mo10 O22 1.991(13) .
Mo10 O23 1.963(13) .
Mo10 O30 1.896(13) .
Mo10 O31 1.670(13) .
Mo10 O32 1.814(13) .
Mo10 O37 2.348(13) .
Mo11 O24 1.810(13) .
Mo11 O25 1.854(14) .
Mo11 O32 2.021(13) .
Mo11 O33 1.659(13) .
Mo11 O34 2.015(13) .
Mo11 O40 2.339(13) .
Mo12 O26 1.996(14) .
Mo12 O27 2.027(13) .
Mo12 O34 1.837(13) .
Mo12 O35 1.686(13) .
Mo12 O36 1.835(13) .
Mo12 O40 2.314(13) .
Si1 O37 1.630(13) .
Si1 O38 1.606(14) .
Si1 O39 1.632(14) .
Si1 O40 1.648(14) .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-30.0094 4.9779 -7.0194 0.1816 0.7358 0.6720
30.0063 6.0183 5.0199 0.3074 -0.7796 -0.5630
-11.9941 -3.0433 -27.9840 0.1159 0.9679 -0.2289
11.0145 -17.0163 -15.9740 -0.5240 0.3246 -0.7627
13.4965 -1.9564 27.4864 -0.3187 -0.9429 0.1188
-31.5112 -2.0061 4.4696 -0.2387 0.5377 0.8146
-0.9897 -21.0137 -10.9882 -0.7863 0.4748 -0.4382
25.5067 11.9986 -7.4732 0.6748 -0.4274 -0.5904
-21.0122 -5.9759 22.9620 -0.5614 -0.1024 0.8255
14.0071 12.9739 -21.9696 0.8255 0.1584 -0.5475
-15.5118 18.9928 0.4842 0.7514 0.1369 0.6318
15.0114 -18.9923 0.0149 -0.7582 -0.1394 -0.6111
-3.5121 4.0405 30.4686 -0.1517 -0.7274 0.6605
30.5107 -4.9826 3.5230 -0.1443 -0.6582 -0.7442
10.5145 -5.0362 -29.4635 0.1229 0.5702 -0.8260
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.88(2)
2 0.12(2)
