#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:45:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179862 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/58/7015846.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_7015846
loop_
_publ_author_name
'Rigaux, Guillaume'
'Inglis, Ross'
'Morrison, Susan'
'Prescimone, Alessandro'
'Cadiou, Cyril'
'Evangelisti, Marco'
'Brechin, Euan K.'
_publ_section_title
;
 Enhancing U(eff) in oxime-bridged [Mn(III)6Ln(III)2] hexagonal prisms.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4797
_journal_page_last               4799
_journal_paper_doi               10.1039/c1dt10154d
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'Ross Inglis'
_chemical_formula_moiety         'C72 H91 La2 Mn6 N6 O27, C6 H14'
_chemical_formula_sum            'C78 H105 La2 Mn6 N6 O27'
_chemical_formula_weight         2166.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3154(6)
_cell_length_b                   22.8884(6)
_cell_length_c                   25.7786(8)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4405
_cell_measurement_theta_min      2.66
_cell_volume                     9036.6(5)
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II CCD on D8'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66786
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             4380
_exptl_crystal_recrystallization_method
'diffusion of hexane into MeOH/MeCN solution'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         9309
_refine_ls_number_restraints     505
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0311P)²+9.3551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                8961
_reflns_number_total             9309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10154d.txt
_cod_data_source_block           eb0224
_cod_database_code               7015846
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, y, -z+1/2'
'-x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La -0.109964(10) 0.134655(7) 0.719045(6) 0.01659(4) Uani 1 1 d . . .
Mn1 Mn 0.08010(3) 0.14038(2) 0.637866(16) 0.01860(9) Uani 1 1 d . . .
Mn3 Mn -0.06539(3) 0.018803(19) 0.813679(18) 0.02018(10) Uani 1 1 d . . .
Mn4 Mn -0.05433(3) 0.256803(19) 0.800354(18) 0.01960(10) Uani 1 1 d . . .
O13 O -0.04016(13) 0.09909(8) 0.80326(7) 0.0163(4) Uani 1 1 d . . .
O14 O 0.0000 0.20952(12) 0.7500 0.0162(6) Uani 1 2 d S . .
C2A C -0.0529(3) -0.08395(15) 0.63514(14) 0.0339(8) Uani 1 1 d U . .
C1A C 0.0494(14) -0.0850(16) 0.6406(10) 0.027(4) Uani 0.40 1 d PU A 1
O1A O 0.0969(18) -0.0556(13) 0.6749(10) 0.030(4) Uani 0.40 1 d PU . 1
C3A C -0.0868(18) -0.1201(14) 0.6019(13) 0.047(5) Uani 0.40 1 d PU A 1
H3A H -0.1486 -0.1240 0.6022 0.056 Uiso 0.40 1 calc PR A 1
C4A C -0.0414(15) -0.1541(11) 0.5655(10) 0.055(5) Uani 0.40 1 d PU A 1
H4A H -0.0701 -0.1780 0.5407 0.066 Uiso 0.40 1 calc PR A 1
C5A C 0.0491(13) -0.1500(12) 0.5688(8) 0.058(5) Uani 0.40 1 d PU A 1
H5A H 0.0829 -0.1706 0.5438 0.069 Uiso 0.40 1 calc PR A 1
C6A C 0.0904(19) -0.1199(16) 0.6037(10) 0.041(5) Uani 0.40 1 d PU A 1
H6A H 0.1523 -0.1218 0.6040 0.049 Uiso 0.40 1 calc PR A 1
O1A' O 0.0838(10) -0.0608(8) 0.6648(6) 0.022(2) Uani 0.60 1 d PU . 2
C1A' C 0.0330(10) -0.0876(10) 0.6307(7) 0.027(3) Uani 0.60 1 d PU A 2
C3A' C -0.1070(10) -0.1122(8) 0.5948(8) 0.036(3) Uani 0.60 1 d PU A 2
H3A' H -0.1687 -0.1077 0.5952 0.043 Uiso 0.60 1 calc PR A 2
C4A' C -0.0681(7) -0.1446(7) 0.5573(6) 0.041(3) Uani 0.60 1 d PU A 2
H4A' H -0.1029 -0.1642 0.5322 0.050 Uiso 0.60 1 calc PR A 2
C5A' C 0.0230(7) -0.1495(5) 0.5553(4) 0.032(2) Uani 0.60 1 d PU A 2
H5A' H 0.0497 -0.1723 0.5289 0.038 Uiso 0.60 1 calc PR A 2
C6A' C 0.0738(11) -0.1215(9) 0.5911(6) 0.032(3) Uani 0.60 1 d PU A 2
H6A' H 0.1356 -0.1246 0.5897 0.039 Uiso 0.60 1 calc PR A 2
C21A C -0.0991(2) -0.05074(13) 0.67512(12) 0.0284(7) Uani 1 1 d U A .
N22A N -0.05838(17) -0.00791(11) 0.69764(10) 0.0235(6) Uani 1 1 d U . .
O23A O -0.10330(14) 0.02319(8) 0.73484(7) 0.0220(4) Uani 1 1 d U A .
C24A C -0.1905(2) -0.06772(16) 0.69037(16) 0.0388(9) Uani 1 1 d U . .
H24A H -0.2277 -0.0693 0.6590 0.047 Uiso 1 1 calc R A .
H24B H -0.2149 -0.0377 0.7139 0.047 Uiso 1 1 calc R . .
C25A C -0.1918(3) -0.12695(16) 0.71734(19) 0.0559(12) Uani 1 1 d U A .
H25A H -0.2520 -0.1370 0.7266 0.084 Uiso 1 1 calc R . .
H25B H -0.1560 -0.1252 0.7488 0.084 Uiso 1 1 calc R . .
H25C H -0.1682 -0.1568 0.6939 0.084 Uiso 1 1 calc R . .
C1B C 0.1890(2) 0.17902(14) 0.55229(12) 0.0262(7) Uani 1 1 d U B .
O1B O 0.11327(16) 0.17792(10) 0.57689(8) 0.0280(5) Uani 1 1 d U . .
C2B C 0.2558(2) 0.13778(17) 0.55928(13) 0.0338(7) Uani 1 1 d U . .
C3B C 0.3191(16) 0.1373(13) 0.5173(8) 0.033(4) Uani 0.30 1 d PU B 1
H3B H 0.3557 0.1040 0.5144 0.040 Uiso 0.30 1 calc PR B 1
C4B C 0.330(2) 0.1790(13) 0.4834(10) 0.037(5) Uani 0.30 1 d PU B 1
H4B H 0.3735 0.1762 0.4574 0.045 Uiso 0.30 1 calc PR B 1
C3B' C 0.3355(8) 0.1450(6) 0.5327(3) 0.042(2) Uani 0.70 1 d PU B 2
H3B' H 0.3831 0.1195 0.5396 0.051 Uiso 0.70 1 calc PR B 2
C4B' C 0.3447(9) 0.1903(6) 0.4958(4) 0.047(3) Uani 0.70 1 d PU B 2
H4B' H 0.3981 0.1951 0.4775 0.056 Uiso 0.70 1 calc PR B 2
C5B C 0.2754(3) 0.22760(18) 0.48637(15) 0.0446(10) Uani 1 1 d U . .
H5B H 0.2896 0.2624 0.4682 0.054 Uiso 0.30 1 calc PR B 1
H5B' H 0.2792 0.2557 0.4594 0.054 Uiso 0.70 1 d PR B 2
C6B C 0.2013(2) 0.22452(16) 0.51581(13) 0.0327(8) Uani 1 1 d U B .
H6B H 0.1573 0.2534 0.5117 0.039 Uiso 1 1 calc R . .
C21B C 0.2475(2) 0.08920(15) 0.59624(15) 0.0355(8) Uani 1 1 d U B .
N22B N 0.18227(18) 0.08707(11) 0.62852(11) 0.0260(6) Uani 1 1 d U . .
O23B O 0.17966(17) 0.03914(10) 0.66028(11) 0.0404(7) Uani 1 1 d U . .
C24B C 0.3252(9) 0.0470(7) 0.6060(5) 0.024(2) Uani 0.40 1 d PU B 1
H24C H 0.3013 0.0103 0.6206 0.029 Uiso 0.40 1 calc PR B 1
H24D H 0.3514 0.0372 0.5720 0.029 Uiso 0.40 1 calc PR B 1
C25B C 0.3976(6) 0.0675(4) 0.6413(3) 0.0309(18) Uani 0.40 1 d PU B 1
H25D H 0.4417 0.0366 0.6445 0.046 Uiso 0.40 1 calc PR B 1
H25E H 0.3736 0.0764 0.6756 0.046 Uiso 0.40 1 calc PR B 1
H25F H 0.4245 0.1026 0.6267 0.046 Uiso 0.40 1 calc PR B 1
C24' C 0.3048(8) 0.0369(5) 0.5888(4) 0.048(3) Uani 0.60 1 d PU B 2
H24E H 0.3095 0.0158 0.6222 0.058 Uiso 0.60 1 calc PR B 2
H24F H 0.3641 0.0503 0.5791 0.058 Uiso 0.60 1 calc PR B 2
C25' C 0.2711(7) -0.0068(4) 0.5461(3) 0.085(3) Uani 0.60 1 d PU B 2
H25G H 0.3123 -0.0393 0.5427 0.127 Uiso 0.60 1 calc PR B 2
H25H H 0.2663 0.0137 0.5128 0.127 Uiso 0.60 1 calc PR B 2
H25I H 0.2137 -0.0219 0.5562 0.127 Uiso 0.60 1 calc PR B 2
C1C C 0.0840(2) 0.34469(14) 0.62006(14) 0.0323(8) Uani 1 1 d U . .
O1C O 0.10891(17) 0.29910(10) 0.64757(9) 0.0342(5) Uani 1 1 d U . .
C2C C -0.0055(11) 0.3726(11) 0.6248(9) 0.033(3) Uani 0.45 1 d PU C 1
C3C C -0.0258(12) 0.4175(8) 0.5897(7) 0.057(4) Uani 0.45 1 d PU C 1
H3C H -0.0783 0.4391 0.5939 0.068 Uiso 0.45 1 calc PR C 1
C4C C 0.0290(12) 0.4303(7) 0.5496(7) 0.065(4) Uani 0.45 1 d PU C 1
H4C H 0.0121 0.4594 0.5253 0.078 Uiso 0.45 1 calc PR C 1
C5C C 0.1091(18) 0.4022(12) 0.5430(10) 0.057(5) Uani 0.45 1 d PU C 1
H5C H 0.1434 0.4102 0.5131 0.069 Uiso 0.45 1 calc PR C 1
C2C' C 0.0166(9) 0.3781(9) 0.6327(8) 0.035(3) Uani 0.55 1 d PU C 2
C3C' C 0.0001(8) 0.4298(6) 0.6024(6) 0.044(3) Uani 0.55 1 d PU C 2
H3C' H -0.0501 0.4527 0.6098 0.053 Uiso 0.55 1 calc PR C 2
C4C' C 0.0540(8) 0.4464(5) 0.5639(5) 0.046(3) Uani 0.55 1 d PU C 2
H4C' H 0.0419 0.4804 0.5440 0.055 Uiso 0.55 1 calc PR C 2
C5C' C 0.1272(11) 0.4131(9) 0.5538(7) 0.044(3) Uani 0.55 1 d PU C 2
H5C' H 0.1687 0.4255 0.5288 0.053 Uiso 0.55 1 calc PR C 2
C6C C 0.1394(2) 0.36196(18) 0.58030(14) 0.0392(8) Uani 1 1 d U C .
H6C H 0.1971 0.3468 0.5782 0.047 Uiso 0.45 1 calc PR D 1
H6C' H 0.1868 0.3374 0.5708 0.047 Uiso 0.55 1 d PR D 2
N22C N -0.04585(19) 0.31429(11) 0.69812(10) 0.0272(6) Uani 1 1 d U . .
O23C O -0.10873(16) 0.30429(9) 0.73532(8) 0.0282(5) Uani 1 1 d U . .
C21C C -0.0692(9) 0.3547(8) 0.6643(6) 0.028(3) Uani 0.45 1 d PU C 1
C24C C -0.1466(8) 0.3905(5) 0.6724(4) 0.031(2) Uani 0.45 1 d PU C 1
H24G H -0.1948 0.3648 0.6839 0.037 Uiso 0.45 1 calc PR C 1
H24H H -0.1638 0.4076 0.6386 0.037 Uiso 0.45 1 calc PR C 1
C25C C -0.1369(6) 0.4401(4) 0.7116(3) 0.040(2) Uani 0.45 1 d PU C 1
H25J H -0.1926 0.4609 0.7148 0.060 Uiso 0.45 1 calc PR C 1
H25K H -0.0917 0.4673 0.6997 0.060 Uiso 0.45 1 calc PR C 1
H25L H -0.1204 0.4239 0.7454 0.060 Uiso 0.45 1 calc PR C 1
C21" C -0.0463(8) 0.3649(6) 0.6740(6) 0.031(3) Uani 0.55 1 d PU C 2
C24" C -0.1196(6) 0.4084(4) 0.6894(4) 0.043(2) Uani 0.55 1 d PU C 2
H24I H -0.1326 0.4048 0.7269 0.052 Uiso 0.55 1 calc PR C 2
H24J H -0.1006 0.4490 0.6824 0.052 Uiso 0.55 1 calc PR C 2
C25" C -0.1992(7) 0.3945(4) 0.6583(4) 0.054(2) Uani 0.55 1 d PU C 2
H25M H -0.2462 0.4217 0.6675 0.081 Uiso 0.55 1 calc PR C 2
H25N H -0.2178 0.3544 0.6657 0.081 Uiso 0.55 1 calc PR C 2
H25O H -0.1858 0.3983 0.6213 0.081 Uiso 0.55 1 calc PR C 2
C1D C -0.2307(7) 0.0394(6) 0.5685(5) 0.050(3) Uani 0.50 1 d PU E 1
H1D1 H -0.1734 0.0482 0.5536 0.074 Uiso 0.50 1 calc PR E 1
H1D2 H -0.2765 0.0562 0.5465 0.074 Uiso 0.50 1 calc PR E 1
H1D3 H -0.2384 -0.0031 0.5705 0.074 Uiso 0.50 1 calc PR E 1
C2D C -0.2367(11) 0.0656(8) 0.6230(5) 0.036(3) Uani 0.50 1 d PU E 1
C3D C -0.3071(11) 0.0600(8) 0.6512(6) 0.042(3) Uani 0.50 1 d PU E 1
H3D H -0.3558 0.0418 0.6351 0.051 Uiso 0.50 1 calc PR E 1
C4D C -0.3183(11) 0.0783(9) 0.7031(5) 0.037(3) Uani 0.50 1 d PU E 1
C5D C -0.4050(10) 0.0633(9) 0.7307(5) 0.084(5) Uani 0.50 1 d PU E 1
H5D1 H -0.4035 0.0783 0.7663 0.125 Uiso 0.50 1 calc PR E 1
H5D2 H -0.4128 0.0208 0.7314 0.125 Uiso 0.50 1 calc PR E 1
H5D3 H -0.4537 0.0813 0.7119 0.125 Uiso 0.50 1 calc PR E 1
O2D O -0.1571(19) 0.0889(14) 0.6387(9) 0.030(3) Uani 0.50 1 d PU E 1
O4D O -0.2633(18) 0.1054(12) 0.7297(6) 0.033(3) Uani 0.50 1 d PU E 1
C1D' C -0.1957(7) 0.0382(7) 0.5567(5) 0.056(3) Uani 0.50 1 d PU E 2
H1D4 H -0.1352 0.0447 0.5458 0.084 Uiso 0.50 1 calc PR E 2
H1D5 H -0.2354 0.0570 0.5320 0.084 Uiso 0.50 1 calc PR E 2
H1D6 H -0.2076 -0.0038 0.5578 0.084 Uiso 0.50 1 calc PR E 2
C2D' C -0.2095(8) 0.0643(8) 0.6105(5) 0.030(3) Uani 0.50 1 d PU E 2
C3D' C -0.2919(12) 0.0594(9) 0.6318(5) 0.042(3) Uani 0.50 1 d PU E 2
C4D' C -0.3131(10) 0.0758(8) 0.6825(6) 0.037(3) Uani 0.50 1 d PU E 2
C5D' C -0.4027(9) 0.0609(7) 0.7037(5) 0.064(3) Uani 0.50 1 d PU E 2
H5D4 H -0.4076 0.0752 0.7394 0.096 Uiso 0.50 1 calc PR E 2
H5D5 H -0.4108 0.0184 0.7032 0.096 Uiso 0.50 1 calc PR E 2
H5D6 H -0.4475 0.0795 0.6822 0.096 Uiso 0.50 1 calc PR E 2
O2D' O -0.146(2) 0.0890(14) 0.6284(9) 0.035(4) Uani 0.50 1 d PU E 2
O4D' O -0.2635(18) 0.1030(13) 0.7144(6) 0.033(3) Uani 0.50 1 d PU E 2
O1E O -0.20019(15) 0.22319(10) 0.69119(9) 0.0312(5) Uani 1 1 d . E .
C2E C -0.2831(3) 0.2344(2) 0.66817(19) 0.0532(11) Uani 1 1 d . . .
H2E1 H -0.2914 0.2766 0.6645 0.080 Uiso 1 1 calc R E .
H2E2 H -0.3293 0.2183 0.6903 0.080 Uiso 1 1 calc R . .
H2E3 H -0.2857 0.2159 0.6339 0.080 Uiso 1 1 calc R . .
O1F O -0.14619(13) 0.19678(9) 0.80292(8) 0.0192(4) Uani 1 1 d . . .
C2F C -0.2351(2) 0.21419(15) 0.81453(14) 0.0279(7) Uani 1 1 d . . .
H2F1 H -0.2730 0.1797 0.8143 0.042 Uiso 1 1 calc R E .
H2F2 H -0.2553 0.2421 0.7883 0.042 Uiso 1 1 calc R . .
H2F3 H -0.2370 0.2326 0.8488 0.042 Uiso 1 1 calc R . .
O1G O 0.0066(2) 0.06155(11) 0.60107(9) 0.0391(7) Uani 1 1 d U . .
C2G C 0.0354(8) 0.0354(7) 0.5515(6) 0.062(4) Uani 0.67 1 d PU B 1
H2G1 H -0.0032 0.0028 0.5424 0.093 Uiso 0.67 1 calc PR B 1
H2G2 H 0.0954 0.0211 0.5550 0.093 Uiso 0.67 1 calc PR B 1
H2G3 H 0.0330 0.0650 0.5240 0.093 Uiso 0.67 1 calc PR B 1
C2G' C 0.0062(13) 0.0452(9) 0.5475(10) 0.028(4) Uani 0.33 1 d PU B 2
H2G4 H -0.0294 0.0100 0.5429 0.042 Uiso 0.33 1 calc PR B 2
H2G5 H 0.0662 0.0372 0.5362 0.042 Uiso 0.33 1 calc PR B 2
H2G6 H -0.0182 0.0771 0.5267 0.042 Uiso 0.33 1 calc PR B 2
O1H O -0.02127(14) 0.18965(9) 0.64529(8) 0.0216(5) Uani 1 1 d . . .
C2H C -0.0611(2) 0.21404(16) 0.60007(12) 0.0321(8) Uani 1 1 d . . .
H2H1 H -0.1113 0.2379 0.6103 0.048 Uiso 1 1 calc R E .
H2H2 H -0.0806 0.1825 0.5772 0.048 Uiso 1 1 calc R . .
H2H3 H -0.0185 0.2385 0.5817 0.048 Uiso 1 1 calc R . .
C1S C 0.5281(10) 0.1848(6) 0.5881(5) 0.108(5) Uiso 0.50 1 d PDU F -1
H1S1 H 0.5151 0.1972 0.5525 0.161 Uiso 0.50 1 calc PR F -1
H1S2 H 0.5158 0.1430 0.5917 0.161 Uiso 0.50 1 calc PR F -1
H1S3 H 0.5898 0.1921 0.5957 0.161 Uiso 0.50 1 calc PR F -1
C2S C 0.4663(14) 0.2223(9) 0.6292(6) 0.160(8) Uiso 0.50 1 d PDU F -1
H2S1 H 0.4698 0.2639 0.6190 0.192 Uiso 0.50 1 calc PR F -1
H2S2 H 0.4051 0.2098 0.6236 0.192 Uiso 0.50 1 calc PR F -1
C3S C 0.4826(15) 0.2195(9) 0.6845(5) 0.139(7) Uiso 0.50 1 d PDU F -1
H3S1 H 0.5375 0.1966 0.6854 0.167 Uiso 0.50 1 calc PR F -1
H3S2 H 0.4370 0.1915 0.6956 0.167 Uiso 0.50 1 calc PR F -1
C4S C 0.493(2) 0.2574(7) 0.7341(6) 0.178(9) Uiso 0.50 1 d PDU F -1
H4S1 H 0.5367 0.2883 0.7284 0.214 Uiso 0.50 1 calc PR F -1
H4S2 H 0.4363 0.2763 0.7427 0.214 Uiso 0.50 1 calc PR F -1
C5S C 0.5214(13) 0.2171(7) 0.7785(5) 0.124(6) Uiso 0.50 1 d PDU F -1
H5S1 H 0.5764 0.1976 0.7682 0.149 Uiso 0.50 1 calc PR F -1
H5S2 H 0.4766 0.1863 0.7830 0.149 Uiso 0.50 1 calc PR F -1
C6S C 0.5365(14) 0.2485(8) 0.8332(6) 0.145(7) Uiso 0.50 1 d PDU F -1
H6S1 H 0.5468 0.2189 0.8600 0.218 Uiso 0.50 1 calc PR F -1
H6S2 H 0.4846 0.2714 0.8423 0.218 Uiso 0.50 1 calc PR F -1
H6S3 H 0.5872 0.2744 0.8309 0.218 Uiso 0.50 1 calc PR F -1
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'
Mn Mn 0.3368 0.7283 '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'
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
O2D La1 O4D 72.2(7) . . ?
O2D La1 O4D' 63.1(7) . . ?
O4D La1 O4D' 9.3(6) . . ?
O2D La1 O13 86.4(7) . 3_556 ?
O4D La1 O13 144.5(6) . 3_556 ?
O4D' La1 O13 140.2(6) . 3_556 ?
O2D La1 O14 139.3(7) . . ?
O4D La1 O14 141.7(5) . . ?
O4D' La1 O14 148.2(6) . . ?
O13 La1 O14 71.45(6) 3_556 . ?
O2D La1 O13 135.4(7) . . ?
O4D La1 O13 102.6(5) . . ?
O4D' La1 O13 110.3(5) . . ?
O13 La1 O13 72.98(7) 3_556 . ?
O14 La1 O13 70.68(5) . . ?
O2D La1 O1E 86.7(7) . . ?
O4D La1 O1E 74.3(7) . . ?
O4D' La1 O1E 72.8(7) . . ?
O13 La1 O1E 133.57(7) 3_556 . ?
O14 La1 O1E 84.93(7) . . ?
O13 La1 O1E 135.90(7) . . ?
O2D La1 O23A 73.8(7) . . ?
O4D La1 O23A 75.6(7) . . ?
O4D' La1 O23A 75.8(7) . . ?
O13 La1 O23A 71.30(6) 3_556 . ?
O14 La1 O23A 126.30(7) . . ?
O13 La1 O23A 62.29(6) . . ?
O1E La1 O23A 147.99(7) . . ?
O2D La1 O2D' 5.8(12) . . ?
O4D La1 O2D' 77.9(7) . . ?
O4D' La1 O2D' 68.8(7) . . ?
O13 La1 O2D' 81.9(7) 3_556 . ?
O14 La1 O2D' 133.7(6) . . ?
O13 La1 O2D' 136.1(7) . . ?
O1E La1 O2D' 87.2(7) . . ?
O23A La1 O2D' 75.8(7) . . ?
O2D La1 O1F 149.9(7) . . ?
O4D La1 O1F 81.7(4) . . ?
O4D' La1 O1F 89.9(4) . . ?
O13 La1 O1F 123.66(6) 3_556 . ?
O14 La1 O1F 61.20(5) . . ?
O13 La1 O1F 64.18(6) . . ?
O1E La1 O1F 71.95(7) . . ?
O23A La1 O1F 114.19(6) . . ?
O2D' La1 O1F 154.1(7) . . ?
O2D La1 O1H 75.3(7) . . ?
O4D La1 O1H 134.3(5) . . ?
O4D' La1 O1H 126.4(5) . . ?
O13 La1 O1H 61.32(6) 3_556 . ?
O14 La1 O1H 64.17(5) . . ?
O13 La1 O1H 123.10(6) . . ?
O1E La1 O1H 72.51(7) . . ?
O23A La1 O1H 124.10(6) . . ?
O2D' La1 O1H 70.0(6) . . ?
O1F La1 O1H 115.96(6) . . ?
O2D La1 Mn1 76.1(6) . . ?
O4D La1 Mn1 148.3(3) . . ?
O4D' La1 Mn1 139.2(3) . . ?
O13 La1 Mn1 29.95(4) 3_556 . ?
O14 La1 Mn1 67.627(17) . . ?
O13 La1 Mn1 99.67(4) . . ?
O1E La1 Mn1 104.24(5) . . ?
O23A La1 Mn1 95.50(5) . . ?
O2D' La1 Mn1 70.4(6) . . ?
O1F La1 Mn1 128.83(4) . . ?
O1H La1 Mn1 31.74(4) . . ?
O1B Mn1 O13 175.65(10) . 3_556 ?
O1B Mn1 O1H 91.92(10) . . ?
O13 Mn1 O1H 87.26(8) 3_556 . ?
O1B Mn1 N22B 88.07(10) . . ?
O13 Mn1 N22B 92.58(9) 3_556 . ?
O1H Mn1 N22B 177.71(11) . . ?
O1B Mn1 O1F 100.72(9) . 3_556 ?
O13 Mn1 O1F 83.52(8) 3_556 3_556 ?
O1H Mn1 O1F 87.66(8) . 3_556 ?
N22B Mn1 O1F 94.60(10) . 3_556 ?
O1B Mn1 O1G 98.38(10) . . ?
O13 Mn1 O1G 77.47(9) 3_556 . ?
O1H Mn1 O1G 95.98(10) . . ?
N22B Mn1 O1G 81.76(11) . . ?
O1F Mn1 O1G 160.43(8) 3_556 . ?
O1B Mn1 Mn3 141.70(7) . 3_556 ?
O13 Mn1 Mn3 36.21(6) 3_556 3_556 ?
O1H Mn1 Mn3 115.61(6) . 3_556 ?
N22B Mn1 Mn3 63.36(7) . 3_556 ?
O1F Mn1 Mn3 106.21(5) 3_556 3_556 ?
O1G Mn1 Mn3 54.96(7) . 3_556 ?
O1B Mn1 Mn4 94.07(7) . 3_556 ?
O13 Mn1 Mn4 88.64(6) 3_556 3_556 ?
O1H Mn1 Mn4 49.46(6) . 3_556 ?
N22B Mn1 Mn4 132.83(9) . 3_556 ?
O1F Mn1 Mn4 38.71(5) 3_556 3_556 ?
O1G Mn1 Mn4 143.71(7) . 3_556 ?
Mn3 Mn1 Mn4 123.889(17) 3_556 3_556 ?
O1B Mn1 La1 136.94(8) . . ?
O13 Mn1 La1 41.46(6) 3_556 . ?
O1H Mn1 La1 46.39(6) . . ?
N22B Mn1 La1 133.10(7) . . ?
O1F Mn1 La1 89.44(5) 3_556 . ?
O1G Mn1 La1 79.45(7) . . ?
Mn3 Mn1 La1 70.656(12) 3_556 . ?
Mn4 Mn1 La1 68.403(12) 3_556 . ?
O1B Mn1 La1 145.07(8) . 3_556 ?
O13 Mn1 La1 39.25(6) 3_556 3_556 ?
O1H Mn1 La1 91.22(6) . 3_556 ?
N22B Mn1 La1 90.10(8) . 3_556 ?
O1F Mn1 La1 44.69(5) 3_556 3_556 ?
O1G Mn1 La1 115.86(6) . 3_556 ?
Mn3 Mn1 La1 64.656(12) 3_556 3_556 ?
Mn4 Mn1 La1 62.661(11) 3_556 3_556 ?
La1 Mn1 La1 61.312(8) . 3_556 ?
O1A Mn3 O13 175.9(9) 3_556 . ?
O1A Mn3 O1A' 10.0(11) 3_556 3_556 ?
O13 Mn3 O1A' 170.9(5) . 3_556 ?
O1A Mn3 O23B 85.9(9) 3_556 3_556 ?
O13 Mn3 O23B 90.01(9) . 3_556 ?
O1A' Mn3 O23B 89.7(5) 3_556 3_556 ?
O1A Mn3 N22A 89.3(9) 3_556 3_556 ?
O13 Mn3 N22A 94.70(9) . 3_556 ?
O1A' Mn3 N22A 83.8(5) 3_556 3_556 ?
O23B Mn3 N22A 167.65(12) 3_556 3_556 ?
O1A Mn3 O23A 97.4(8) 3_556 . ?
O13 Mn3 O23A 82.76(8) . . ?
O1A' Mn3 O23A 106.3(5) 3_556 . ?
O23B Mn3 O23A 94.23(11) 3_556 . ?
N22A Mn3 O23A 97.68(9) 3_556 . ?
O1A Mn3 Mn1 141.0(9) 3_556 3_556 ?
O13 Mn3 Mn1 36.04(6) . 3_556 ?
O1A' Mn3 Mn1 137.1(5) 3_556 3_556 ?
O23B Mn3 Mn1 64.66(7) 3_556 3_556 ?
N22A Mn3 Mn1 113.88(7) 3_556 3_556 ?
O23A Mn3 Mn1 109.20(6) . 3_556 ?
O1A Mn3 La1 138.2(7) 3_556 . ?
O13 Mn3 La1 40.83(6) . . ?
O1A' Mn3 La1 148.1(4) 3_556 . ?
O23B Mn3 La1 83.58(9) 3_556 . ?
N22A Mn3 La1 107.37(7) 3_556 . ?
O23A Mn3 La1 43.59(5) . . ?
Mn1 Mn3 La1 66.429(12) 3_556 . ?
O1C Mn4 O14 176.35(10) 3_556 . ?
O1C Mn4 O1F 91.03(10) 3_556 . ?
O14 Mn4 O1F 86.43(8) . . ?
O1C Mn4 N22C 89.33(11) 3_556 3_556 ?
O14 Mn4 N22C 92.99(9) . 3_556 ?
O1F Mn4 N22C 175.21(11) . 3_556 ?
O1C Mn4 O23C 97.18(10) 3_556 . ?
O14 Mn4 O23C 85.69(7) . . ?
O1F Mn4 O23C 95.83(9) . . ?
N22C Mn4 O23C 88.87(11) 3_556 . ?
O1C Mn4 O1H 97.48(10) 3_556 3_556 ?
O14 Mn4 O1H 79.62(7) . 3_556 ?
O1F Mn4 O1H 82.94(8) . 3_556 ?
N22C Mn4 O1H 92.27(10) 3_556 3_556 ?
O23C Mn4 O1H 165.30(8) . 3_556 ?
O1C Mn4 Mn4 148.52(7) 3_556 3_556 ?
O14 Mn4 Mn4 35.07(7) . 3_556 ?
O1F Mn4 Mn4 114.47(6) . 3_556 ?
N22C Mn4 Mn4 66.84(7) 3_556 3_556 ?
O23C Mn4 Mn4 63.62(6) . 3_556 ?
O1H Mn4 Mn4 103.48(5) 3_556 3_556 ?
O1C Mn4 Mn1 91.10(8) 3_556 3_556 ?
O14 Mn4 Mn1 85.25(7) . 3_556 ?
O1F Mn4 Mn1 45.42(6) . 3_556 ?
N22C Mn4 Mn1 129.80(9) 3_556 3_556 ?
O23C Mn4 Mn1 140.64(7) . 3_556 ?
O1H Mn4 Mn1 38.00(5) 3_556 3_556 ?
Mn4 Mn4 Mn1 119.771(12) 3_556 3_556 ?
O1C Mn4 La1 136.14(8) 3_556 . ?
O14 Mn4 La1 41.97(4) . . ?
O1F Mn4 La1 46.16(6) . . ?
N22C Mn4 La1 134.19(7) 3_556 . ?
O23C Mn4 La1 81.25(6) . . ?
O1H Mn4 La1 87.50(5) 3_556 . ?
Mn4 Mn4 La1 68.730(11) 3_556 . ?
Mn1 Mn4 La1 66.723(12) 3_556 . ?
Mn1 O13 Mn3 107.75(9) 3_556 . ?
Mn1 O13 La1 108.60(8) 3_556 3_556 ?
Mn3 O13 La1 122.28(9) . 3_556 ?
Mn1 O13 La1 112.83(9) 3_556 . ?
Mn3 O13 La1 110.11(8) . . ?
La1 O13 La1 94.90(6) 3_556 . ?
Mn4 O14 Mn4 109.87(14) . 3_556 ?
Mn4 O14 La1 117.74(2) . 3_556 ?
Mn4 O14 La1 108.19(2) 3_556 3_556 ?
Mn4 O14 La1 108.19(2) . . ?
Mn4 O14 La1 117.74(2) 3_556 . ?
La1 O14 La1 94.81(9) 3_556 . ?
C3A C2A C1A' 107.4(15) . . ?
C3A C2A C21A 127.0(14) . . ?
C1A' C2A C21A 125.1(8) . . ?
C3A C2A C3A' 14.9(16) . . ?
C1A' C2A C3A' 117.9(10) . . ?
C21A C2A C3A' 116.8(7) . . ?
C3A C2A C1A 116.6(17) . . ?
C1A' C2A C1A 10.5(16) . . ?
C21A C2A C1A 115.3(11) . . ?
C3A' C2A C1A 127.9(13) . . ?
O1A C1A C6A 120(2) . . ?
O1A C1A C2A 127(2) . . ?
C6A C1A C2A 113(2) . . ?
C1A O1A Mn3 116(2) . 3_556 ?
C2A C3A C4A 127(2) . . ?
C2A C3A H3A 116.7 . . ?
C4A C3A H3A 116.7 . . ?
C5A C4A C3A 115(2) . . ?
C5A C4A H4A 122.7 . . ?
C3A C4A H4A 122.7 . . ?
C6A C5A C4A 124(2) . . ?
C6A C5A H5A 117.9 . . ?
C4A C5A H5A 117.9 . . ?
C5A C6A C1A 124(3) . . ?
C5A C6A H6A 118.0 . . ?
C1A C6A H6A 118.0 . . ?
C1A' O1A' Mn3 122.9(14) . 3_556 ?
C2A C1A' O1A' 119.8(15) . . ?
C2A C1A' C6A' 122.2(12) . . ?
O1A' C1A' C6A' 118.0(14) . . ?
C4A' C3A' C2A 119.6(11) . . ?
C4A' C3A' H3A' 120.2 . . ?
C2A C3A' H3A' 120.2 . . ?
C3A' C4A' C5A' 120.4(12) . . ?
C3A' C4A' H4A' 119.8 . . ?
C5A' C4A' H4A' 119.8 . . ?
C6A' C5A' C4A' 120.3(11) . . ?
C6A' C5A' H5A' 119.8 . . ?
C4A' C5A' H5A' 119.8 . . ?
C5A' C6A' C1A' 119.3(13) . . ?
C5A' C6A' H6A' 120.3 . . ?
C1A' C6A' H6A' 120.3 . . ?
N22A C21A C2A 118.3(3) . . ?
N22A C21A C24A 121.7(3) . . ?
C2A C21A C24A 120.0(3) . . ?
C21A N22A O23A 117.5(3) . . ?
C21A N22A Mn3 128.1(2) . 3_556 ?
O23A N22A Mn3 114.45(18) . 3_556 ?
N22A O23A Mn3 120.46(17) . . ?
N22A O23A La1 114.81(15) . . ?
Mn3 O23A La1 102.06(7) . . ?
C21A C24A C25A 111.2(3) . . ?
C21A C24A H24A 109.4 . . ?
C25A C24A H24A 109.4 . . ?
C21A C24A H24B 109.4 . . ?
C25A C24A H24B 109.4 . . ?
H24A C24A H24B 108.0 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O1B C1B C2B 124.4(3) . . ?
O1B C1B C6B 116.7(3) . . ?
C2B C1B C6B 118.9(3) . . ?
C1B O1B Mn1 130.8(2) . . ?
C1B C2B C3B' 119.4(6) . . ?
C1B C2B C3B 113.3(11) . . ?
C3B' C2B C3B 20.1(9) . . ?
C1B C2B C21B 122.0(3) . . ?
C3B' C2B C21B 118.5(6) . . ?
C3B C2B C21B 122.3(12) . . ?
C4B C3B C2B 125(2) . . ?
C4B C3B H3B 117.4 . . ?
C2B C3B H3B 117.4 . . ?
C3B C4B C5B 118(2) . . ?
C3B C4B H4B 120.9 . . ?
C5B C4B H4B 120.9 . . ?
C2B C3B' C4B' 119.9(10) . . ?
C2B C3B' H3B' 120.1 . . ?
C4B' C3B' H3B' 120.1 . . ?
C5B C4B' C3B' 119.6(10) . . ?
C5B C4B' H4B' 120.2 . . ?
C3B' C4B' H4B' 120.2 . . ?
C6B C5B C4B' 120.5(6) . . ?
C6B C5B C4B 119.0(13) . . ?
C4B' C5B C4B 19.5(10) . . ?
C6B C5B H5B 120.5 . . ?
C4B' C5B H5B 115.4 . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B H5B' 119.5 . . ?
C4B' C5B H5B' 120.0 . . ?
C4B C5B H5B' 117.8 . . ?
H5B C5B H5B' 19.2 . . ?
C5B C6B C1B 121.2(4) . . ?
C5B C6B H6B 119.4 . . ?
C1B C6B H6B 119.4 . . ?
N22B C21B C2B 120.6(3) . . ?
N22B C21B C24' 120.2(5) . . ?
C2B C21B C24' 118.1(5) . . ?
N22B C21B C24B 117.5(6) . . ?
C2B C21B C24B 120.7(6) . . ?
C24' C21B C24B 22.2(5) . . ?
C21B N22B O23B 115.8(3) . . ?
C21B N22B Mn1 131.0(2) . . ?
O23B N22B Mn1 113.20(18) . . ?
N22B O23B Mn3 115.30(19) . 3_556 ?
C25B C24B C21B 117.9(10) . . ?
C25B C24B H24C 107.8 . . ?
C21B C24B H24C 107.8 . . ?
C25B C24B H24D 107.8 . . ?
C21B C24B H24D 107.8 . . ?
H24C C24B H24D 107.2 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C21B C24' C25' 113.9(8) . . ?
C21B C24' H24E 108.8 . . ?
C25' C24' H24E 108.8 . . ?
C21B C24' H24F 108.8 . . ?
C25' C24' H24F 108.8 . . ?
H24E C24' H24F 107.7 . . ?
C24' C25' H25G 109.5 . . ?
C24' C25' H25H 109.5 . . ?
H25G C25' H25H 109.5 . . ?
C24' C25' H25I 109.5 . . ?
H25G C25' H25I 109.5 . . ?
H25H C25' H25I 109.5 . . ?
O1C C1C C2C' 123.3(9) . . ?
O1C C1C C6C 116.5(3) . . ?
C2C' C1C C6C 119.6(9) . . ?
O1C C1C C2C 123.5(10) . . ?
C2C' C1C C2C 14.8(14) . . ?
C6C C1C C2C 119.4(10) . . ?
C1C O1C Mn4 132.3(2) . 3_556 ?
C3C C2C C21C 120.2(16) . . ?
C3C C2C C1C 117.2(17) . . ?
C21C C2C C1C 122.6(17) . . ?
C4C C3C C2C 120.5(18) . . ?
C4C C3C H3C 119.7 . . ?
C2C C3C H3C 119.7 . . ?
C3C C4C C5C 122.4(17) . . ?
C3C C4C H4C 118.8 . . ?
C5C C4C H4C 118.8 . . ?
C4C C5C C6C 120(2) . . ?
C4C C5C H5C 119.8 . . ?
C6C C5C H5C 119.8 . . ?
C1C C2C' C3C' 118.6(14) . . ?
C1C C2C' C21" 124.8(16) . . ?
C3C' C2C' C21" 116.5(14) . . ?
C4C' C3C' C2C' 121.6(12) . . ?
C4C' C3C' H3C' 119.2 . . ?
C2C' C3C' H3C' 119.2 . . ?
C3C' C4C' C5C' 118.7(12) . . ?
C3C' C4C' H4C' 120.6 . . ?
C5C' C4C' H4C' 120.6 . . ?
C6C C5C' C4C' 119.4(14) . . ?
C6C C5C' H5C' 120.3 . . ?
C4C' C5C' H5C' 120.3 . . ?
C5C' C6C C1C 121.9(9) . . ?
C5C' C6C C5C 19.2(12) . . ?
C1C C6C C5C 119.3(12) . . ?
C5C' C6C H6C 114.3 . . ?
C1C C6C H6C 120.4 . . ?
C5C C6C H6C 120.4 . . ?
C5C' C6C H6C' 118.9 . . ?
C1C C6C H6C' 119.2 . . ?
C5C C6C H6C' 117.6 . . ?
H6C C6C H6C' 19.9 . . ?
C21" N22C C21C 21.4(7) . . ?
C21" N22C O23C 118.2(7) . . ?
C21C N22C O23C 112.7(7) . . ?
C21" N22C Mn4 125.9(6) . 3_556 ?
C21C N22C Mn4 132.4(8) . 3_556 ?
O23C N22C Mn4 114.13(18) . 3_556 ?
N22C O23C Mn4 110.69(18) . . ?
N22C C21C C24C 121.5(13) . . ?
N22C C21C C2C 118.2(14) . . ?
C24C C21C C2C 118.8(14) . . ?
C21C C24C C25C 115.8(10) . . ?
C21C C24C H24G 108.3 . . ?
C25C C24C H24G 108.3 . . ?
C21C C24C H24H 108.3 . . ?
C25C C24C H24H 108.3 . . ?
H24G C24C H24H 107.4 . . ?
C24C C25C H25J 109.5 . . ?
C24C C25C H25K 109.5 . . ?
H25J C25C H25K 109.5 . . ?
C24C C25C H25L 109.5 . . ?
H25J C25C H25L 109.5 . . ?
H25K C25C H25L 109.5 . . ?
N22C C21" C2C' 121.4(13) . . ?
N22C C21" C24" 116.5(11) . . ?
C2C' C21" C24" 121.9(13) . . ?
C25" C24" C21" 108.4(9) . . ?
C25" C24" H24I 110.0 . . ?
C21" C24" H24I 110.0 . . ?
C25" C24" H24J 110.0 . . ?
C21" C24" H24J 110.0 . . ?
H24I C24" H24J 108.4 . . ?
C24" C25" H25M 109.5 . . ?
C24" C25" H25N 109.5 . . ?
H25M C25" H25N 109.5 . . ?
C24" C25" H25O 109.5 . . ?
H25M C25" H25O 109.5 . . ?
H25N C25" H25O 109.5 . . ?
C2D C1D H1D1 109.5 . . ?
C2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
C2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C3D C2D O2D 126.7(14) . . ?
C3D C2D C1D 121.5(13) . . ?
O2D C2D C1D 111.5(14) . . ?
C2D C3D C4D 126.8(15) . . ?
C2D C3D H3D 116.6 . . ?
C4D C3D H3D 116.6 . . ?
O4D C4D C3D 125.7(15) . . ?
O4D C4D C5D 116.0(13) . . ?
C3D C4D C5D 118.3(13) . . ?
C4D C5D H5D1 109.5 . . ?
C4D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
C4D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
C2D O2D La1 132.4(14) . . ?
C4D O4D La1 135.9(13) . . ?
C2D' C1D' H1D4 109.5 . . ?
C2D' C1D' H1D5 109.5 . . ?
H1D4 C1D' H1D5 109.5 . . ?
C2D' C1D' H1D6 109.5 . . ?
H1D4 C1D' H1D6 109.5 . . ?
H1D5 C1D' H1D6 109.5 . . ?
O2D' C2D' C3D' 128.2(15) . . ?
O2D' C2D' C1D' 114.5(13) . . ?
C3D' C2D' C1D' 117.2(11) . . ?
C2D' C3D' C4D' 124.2(14) . . ?
O4D' C4D' C3D' 126.4(15) . . ?
O4D' C4D' C5D' 114.5(15) . . ?
C3D' C4D' C5D' 119.1(13) . . ?
C4D' C5D' H5D4 109.5 . . ?
C4D' C5D' H5D5 109.5 . . ?
H5D4 C5D' H5D5 109.5 . . ?
C4D' C5D' H5D6 109.5 . . ?
H5D4 C5D' H5D6 109.5 . . ?
H5D5 C5D' H5D6 109.5 . . ?
C2D' O2D' La1 133.8(16) . . ?
C4D' O4D' La1 137.8(14) . . ?
C2E O1E La1 137.9(2) . . ?
O1E C2E H2E1 109.5 . . ?
O1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
O1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
C2F O1F Mn4 119.10(18) . . ?
C2F O1F Mn1 116.23(18) . 3_556 ?
Mn4 O1F Mn1 95.86(8) . 3_556 ?
C2F O1F La1 120.88(18) . . ?
Mn4 O1F La1 101.41(8) . . ?
Mn1 O1F La1 98.77(7) 3_556 . ?
O1F C2F H2F1 109.5 . . ?
O1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
O1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
C2G' O1G C2G 20.1(9) . . ?
C2G' O1G Mn1 126.7(9) . . ?
C2G O1G Mn1 121.4(7) . . ?
O1G C2G H2G1 109.5 . . ?
O1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
O1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
O1G C2G' H2G4 109.5 . . ?
O1G C2G' H2G5 109.5 . . ?
H2G4 C2G' H2G5 109.5 . . ?
O1G C2G' H2G6 109.5 . . ?
H2G4 C2G' H2G6 109.5 . . ?
H2G5 C2G' H2G6 109.5 . . ?
C2H O1H Mn1 119.40(19) . . ?
C2H O1H Mn4 115.8(2) . 3_556 ?
Mn1 O1H Mn4 92.54(8) . 3_556 ?
C2H O1H La1 123.47(19) . . ?
Mn1 O1H La1 101.87(8) . . ?
Mn4 O1H La1 97.67(7) 3_556 . ?
O1H C2H H2H1 109.5 . . ?
O1H C2H H2H2 109.5 . . ?
H2H1 C2H H2H2 109.5 . . ?
O1H C2H H2H3 109.5 . . ?
H2H1 C2H H2H3 109.5 . . ?
H2H2 C2H H2H3 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 120.5(15) . . ?
C3S C2S H2S1 107.2 . . ?
C1S C2S H2S1 107.2 . . ?
C3S C2S H2S2 107.2 . . ?
C1S C2S H2S2 107.2 . . ?
H2S1 C2S H2S2 106.8 . . ?
C2S C3S C4S 143.3(19) . . ?
C2S C3S H3S1 101.1 . . ?
C4S C3S H3S1 101.1 . . ?
C2S C3S H3S2 101.1 . . ?
C4S C3S H3S2 101.1 . . ?
H3S1 C3S H3S2 104.5 . . ?
C5S C4S C3S 107.9(13) . . ?
C5S C4S H4S1 110.1 . . ?
C3S C4S H4S1 110.1 . . ?
C5S C4S H4S2 110.1 . . ?
C3S C4S H4S2 110.1 . . ?
H4S1 C4S H4S2 108.4 . . ?
C4S C5S C6S 115.4(12) . . ?
C4S C5S H5S1 108.4 . . ?
C6S C5S H5S1 108.4 . . ?
C4S C5S H5S2 108.4 . . ?
C6S C5S H5S2 108.4 . . ?
H5S1 C5S H5S2 107.5 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
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
La1 O2D 2.43(3) . ?
La1 O4D 2.46(3) . ?
La1 O4D' 2.46(3) . ?
La1 O13 2.5058(19) 3_556 ?
La1 O14 2.5317(18) . ?
La1 O13 2.5532(19) . ?
La1 O1E 2.556(2) . ?
La1 O23A 2.586(2) . ?
La1 O2D' 2.62(3) . ?
La1 O1F 2.647(2) . ?
La1 O1H 2.654(2) . ?
La1 Mn1 3.5874(4) . ?
Mn1 O1B 1.862(2) . ?
Mn1 O13 1.890(2) 3_556 ?
Mn1 O1H 1.928(2) . ?
Mn1 N22B 1.999(3) . ?
Mn1 O1F 2.241(2) 3_556 ?
Mn1 O1G 2.329(2) . ?
Mn1 Mn3 3.0584(6) 3_556 ?
Mn1 Mn4 3.1294(6) 3_556 ?
Mn1 La1 3.7191(4) 3_556 ?
Mn3 O1A 1.79(3) 3_556 ?
Mn3 O13 1.897(2) . ?
Mn3 O1A' 1.925(17) 3_556 ?
Mn3 O23B 1.931(2) 3_556 ?
Mn3 N22A 2.013(3) 3_556 ?
Mn3 O23A 2.116(2) . ?
Mn3 Mn1 3.0586(6) 3_556 ?
Mn4 O1C 1.854(2) 3_556 ?
Mn4 O14 1.8838(16) . ?
Mn4 O1F 1.967(2) . ?
Mn4 N22C 2.022(3) 3_556 ?
Mn4 O23C 2.165(2) . ?
Mn4 O1H 2.380(2) 3_556 ?
Mn4 Mn4 3.0838(9) 3_556 ?
Mn4 Mn1 3.1294(6) 3_556 ?
O13 Mn1 1.8896(19) 3_556 ?
O13 La1 2.5059(19) 3_556 ?
O14 Mn4 1.8838(16) 3_556 ?
O14 La1 2.5316(18) 3_556 ?
C2A C3A 1.30(3) . ?
C2A C1A' 1.322(16) . ?
C2A C21A 1.464(5) . ?
C2A C3A' 1.479(16) . ?
C2A C1A 1.57(2) . ?
C1A O1A 1.33(2) . ?
C1A C6A 1.39(4) . ?
O1A Mn3 1.79(3) 3_556 ?
C3A C4A 1.40(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.39(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.30(2) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
O1A' C1A' 1.326(11) . ?
O1A' Mn3 1.925(17) 3_556 ?
C1A' C6A' 1.42(2) . ?
C3A' C4A' 1.357(19) . ?
C3A' H3A' 0.9500 . ?
C4A' C5A' 1.402(12) . ?
C4A' H4A' 0.9500 . ?
C5A' C6A' 1.366(12) . ?
C5A' H5A' 0.9500 . ?
C6A' H6A' 0.9500 . ?
C21A N22A 1.299(4) . ?
C21A C24A 1.504(5) . ?
N22A O23A 1.378(3) . ?
N22A Mn3 2.013(3) 3_556 ?
C24A C25A 1.524(6) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C1B O1B 1.322(4) . ?
C1B C2B 1.403(5) . ?
C1B C6B 1.416(4) . ?
C2B C3B' 1.410(12) . ?
C2B C3B 1.45(2) . ?
C2B C21B 1.470(5) . ?
C3B C4B 1.30(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.39(3) . ?
C4B H4B 0.9500 . ?
C3B' C4B' 1.415(16) . ?
C3B' H3B' 0.9500 . ?
C4B' C5B 1.383(15) . ?
C4B' H4B' 0.9500 . ?
C5B C6B 1.367(5) . ?
C5B H5B 0.9500 . ?
C5B H5B' 0.9501 . ?
C6B H6B 0.9500 . ?
C21B N22B 1.302(4) . ?
C21B C24' 1.497(12) . ?
C21B C24B 1.553(17) . ?
N22B O23B 1.369(3) . ?
O23B Mn3 1.931(2) 3_556 ?
C24B C25B 1.509(14) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C24' C25' 1.573(13) . ?
C24' H24E 0.9900 . ?
C24' H24F 0.9900 . ?
C25' H25G 0.9800 . ?
C25' H25H 0.9800 . ?
C25' H25I 0.9800 . ?
C1C O1C 1.318(4) . ?
C1C C2C' 1.325(19) . ?
C1C C6C 1.388(5) . ?
C1C C2C 1.517(19) . ?
O1C Mn4 1.854(2) 3_556 ?
C2C C3C 1.40(3) . ?
C2C C21C 1.47(3) . ?
C3C C4C 1.36(2) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.40(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.41(3) . ?
C5C H5C 0.9500 . ?
C2C' C3C' 1.44(2) . ?
C2C' C21" 1.47(2) . ?
C3C' C4C' 1.346(18) . ?
C3C' H3C' 0.9500 . ?
C4C' C5C' 1.38(2) . ?
C4C' H4C' 0.9500 . ?
C5C' C6C 1.37(2) . ?
C5C' H5C' 0.9500 . ?
C6C H6C 0.9500 . ?
C6C H6C' 0.9500 . ?
N22C C21" 1.315(16) . ?
N22C C21C 1.320(18) . ?
N22C O23C 1.378(3) . ?
N22C Mn4 2.022(3) 3_556 ?
C21C C24C 1.46(2) . ?
C24C C25C 1.527(13) . ?
C24C H24G 0.9900 . ?
C24C H24H 0.9900 . ?
C25C H25J 0.9800 . ?
C25C H25K 0.9800 . ?
C25C H25L 0.9800 . ?
C21" C24" 1.554(17) . ?
C24" C25" 1.493(13) . ?
C24" H24I 0.9900 . ?
C24" H24J 0.9900 . ?
C25" H25M 0.9800 . ?
C25" H25N 0.9800 . ?
C25" H25O 0.9800 . ?
C1D C2D 1.530(15) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D C3D 1.306(16) . ?
C2D O2D 1.39(3) . ?
C3D C4D 1.414(14) . ?
C3D H3D 0.9500 . ?
C4D O4D 1.25(2) . ?
C4D C5D 1.545(18) . ?
C5D H5D1 0.9800 . ?
C5D H5D2 0.9800 . ?
C5D H5D3 0.9800 . ?
C1D' C2D' 1.524(14) . ?
C1D' H1D4 0.9800 . ?
C1D' H1D5 0.9800 . ?
C1D' H1D6 0.9800 . ?
C2D' O2D' 1.22(3) . ?
C2D' C3D' 1.381(14) . ?
C3D' C4D' 1.397(15) . ?
C4D' O4D' 1.28(2) . ?
C4D' C5D' 1.516(17) . ?
C5D' H5D4 0.9800 . ?
C5D' H5D5 0.9800 . ?
C5D' H5D6 0.9800 . ?
O1E C2E 1.426(4) . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
O1F C2F 1.450(4) . ?
O1F Mn1 2.241(2) 3_556 ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
O1G C2G' 1.43(3) . ?
O1G C2G 1.479(15) . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9800 . ?
C2G' H2G4 0.9800 . ?
C2G' H2G5 0.9800 . ?
C2G' H2G6 0.9800 . ?
O1H C2H 1.429(4) . ?
O1H Mn4 2.381(2) 3_556 ?
C2H H2H1 0.9800 . ?
C2H H2H2 0.9800 . ?
C2H H2H3 0.9800 . ?
C1S C2S 1.661(15) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.448(14) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.552(14) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.535(14) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.600(15) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
