#------------------------------------------------------------------------------
#$Date: 2021-06-14 11:46:04 +0300 (Mon, 14 Jun 2021) $
#$Revision: 266430 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563393.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_1563393
loop_
_publ_author_name
'Zaikina, Julia V.'
'Zhou, Haidong'
'Latturner, Susan E.'
_publ_section_title
;
 Structural relationships between new carbide La14Sn(MnC6)3 and fully
 ordered La11(MnC6)3
;
_journal_issue                   12
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2987
_journal_page_last               2994
_journal_paper_doi               10.1016/j.jssc.2010.10.004
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'C18 La14 Mn3 Sn'
_chemical_formula_sum            'C18 La14 Mn3 Sn'
_chemical_formula_weight         2444.43
_chemical_name_common            'lanthanum-tin-manganese carbide'
_chemical_name_systematic        'lanthanum-tin-manganese carbide'
_space_group_IT_number           174
_space_group_name_Hall           'P -6'
_space_group_name_H-M_alt        'P -6'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -6'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   8.7558(12)
_cell_length_b                   8.7558(12)
_cell_length_c                   10.483(2)
_cell_measurement_reflns_used    3950
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      94.251
_cell_measurement_theta_min      5.372
_cell_volume                     696.00(19)
_computing_cell_refinement       'Saint (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Saint (Bruker, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       'φ and  ω 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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6856
_diffrn_reflns_theta_full        34.98
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    23.129
_exptl_absorpt_correction_T_max  0.0253
_exptl_absorpt_correction_T_min  0.0164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    5.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1031
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.60
_refine_diff_density_max         2.464
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.393
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_coef       0.00145(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0070P)²+6.9628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                1943
_reflns_number_total             1964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2987.cif
_cod_data_source_block           La14SnMn3C18
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1563393
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+y, -x, -z'
'-y, x-y, z'
'x, y, -z'
'-x+y, -x, z'
'-y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.01158(5) 0.26378(4) 0.25500(3) 0.00944(7) Uani 1 1 d . . .
La2 La 0.33516(6) 0.39510(7) 0.0000 0.00797(9) Uani 1 2 d S . .
La3 La 0.3974(5) 0.4059(4) 0.5000 0.0120(5) Uani 0.89(3) 2 d SP . .
La3A La 0.421(3) 0.388(2) 0.5000 0.0120(5) Uani 0.11(3) 2 d SP . .
La4 La 0.6667 0.3333 0.17070(6) 0.01046(11) Uani 1 3 d S . .
Sn Sn 0.0000 0.0000 0.5000 0.0143(2) Uani 1 6 d S . .
Mn1 Mn 0.3333 0.6667 0.26233(16) 0.0078(3) Uani 1 3 d S . .
Mn2 Mn 0.0000 0.0000 0.0000 0.0083(4) Uani 1 6 d S . .
C1 C 0.3744(8) 0.4810(8) 0.2555(5) 0.0063(10) Uani 1 1 d . . .
C2 C 0.3808(10) 0.3317(10) 0.2495(6) 0.0149(12) Uani 1 1 d . . .
C3 C 0.2312(13) 0.0432(12) 0.0000 0.0100(16) Uani 1 2 d S . .
C4 C 0.4041(12) 0.1045(13) 0.0000 0.0105(15) Uani 1 2 d S . .
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'
La La -0.2871 2.4523 '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'
Sn Sn -0.6537 1.4246 '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
C2 La1 C3 78.8(2) 3 3
C2 La1 C1 177.9(2) 3 .
C3 La1 C1 99.8(2) 3 .
C2 La1 C1 112.9(2) 3 5_565
C3 La1 C1 100.9(2) 3 5_565
C1 La1 C1 68.9(2) . 5_565
C2 La1 C4 73.9(2) 3 3
C3 La1 C4 26.9(3) 3 3
C1 La1 C4 105.6(2) . 3
C1 La1 C4 78.8(2) 5_565 3
C2 La1 C2 151.6(2) 3 .
C3 La1 C2 94.1(2) 3 .
C1 La1 C2 26.57(18) . .
C1 La1 C2 95.40(19) 5_565 .
C4 La1 C2 111.1(2) 3 .
C2 La1 Mn1 147.26(17) 3 .
C3 La1 Mn1 103.84(18) 3 .
C1 La1 Mn1 34.50(12) . .
C1 La1 Mn1 34.39(12) 5_565 .
C4 La1 Mn1 93.69(18) 3 .
C2 La1 Mn1 61.08(14) . .
C2 La1 Sn 84.06(15) 3 .
C3 La1 Sn 128.81(19) 3 .
C1 La1 Sn 95.67(11) . .
C1 La1 Sn 130.09(12) 5_565 .
C4 La1 Sn 149.52(18) 3 .
C2 La1 Sn 79.18(14) . .
Mn1 La1 Sn 115.74(3) . .
C2 La1 La4 48.54(16) 3 1_455
C3 La1 La4 74.5(2) 3 1_455
C1 La1 La4 132.71(12) . 1_455
C1 La1 La4 66.52(12) 5_565 1_455
C4 La1 La4 51.11(17) 3 1_455
C2 La1 La4 155.46(14) . 1_455
Mn1 La1 La4 100.027(12) . 1_455
Sn La1 La4 124.980(13) . 1_455
C2 La1 Mn2 82.31(15) 3 .
C3 La1 Mn2 31.9(2) 3 .
C1 La1 Mn2 95.69(12) . .
C1 La1 Mn2 129.19(11) 5_565 .
C4 La1 Mn2 58.49(17) 3 .
C2 La1 Mn2 77.74(13) . .
Mn1 La1 Mn2 117.39(3) . .
Sn La1 Mn2 98.426(16) . .
La4 La1 Mn2 100.378(14) 1_455 .
C2 La1 La2 129.85(14) 3 .
C3 La1 La2 51.23(19) 3 .
C1 La1 La2 48.66(12) . .
C1 La1 La2 84.35(11) 5_565 .
C4 La1 La2 63.46(18) 3 .
C2 La1 La2 47.73(13) . .
Mn1 La1 La2 63.67(3) . .
Sn La1 La2 121.361(15) . .
La4 La1 La2 111.402(16) 1_455 .
Mn2 La1 La2 53.743(12) . .
C2 La1 La1 49.56(17) 3 3
C3 La1 La1 77.77(18) 3 3
C1 La1 La1 128.72(12) . 3
C1 La1 La1 162.43(12) 5_565 3
C4 La1 La1 94.43(18) 3 3
C2 La1 La1 102.17(15) . 3
Mn1 La1 La1 163.149(14) . 3
Sn La1 La1 55.097(7) . 3
La4 La1 La1 96.564(12) 1_455 3
Mn2 La1 La1 55.999(7) . 3
La2 La1 La1 107.314(10) . 3
C3 La2 C2 76.86(16) . .
C3 La2 C2 76.86(16) . 4
C2 La2 C2 144.8(3) . 4
C3 La2 C1 103.45(12) . .
C2 La2 C1 28.14(18) . .
C2 La2 C1 166.0(2) 4 .
C3 La2 C1 103.45(12) . 4
C2 La2 C1 166.0(2) . 4
C2 La2 C1 28.14(18) 4 4
C1 La2 C1 152.6(2) . 4
C3 La2 C4 110.0(3) . 2_665
C2 La2 C4 83.67(18) . 2_665
C2 La2 C4 83.67(18) 4 2_665
C1 La2 C4 83.11(14) . 2_665
C1 La2 C4 83.11(14) 4 2_665
C3 La2 C3 70.2(4) . 3
C2 La2 C3 96.37(18) . 3
C2 La2 C3 96.37(18) 4 3
C1 La2 C3 96.86(14) . 3
C1 La2 C3 96.86(14) 4 3
C4 La2 C3 179.8(3) 2_665 3
C3 La2 C4 27.1(3) . .
C2 La2 C4 72.93(15) . .
C2 La2 C4 72.93(15) 4 .
C1 La2 C4 100.80(12) . .
C1 La2 C4 100.80(12) 4 .
C4 La2 C4 82.9(4) 2_665 .
C3 La2 C4 97.3(3) 3 .
C3 La2 Mn2 35.2(2) . .
C2 La2 Mn2 85.96(16) . .
C2 La2 Mn2 85.96(16) 4 .
C1 La2 Mn2 102.40(12) . .
C1 La2 Mn2 102.40(12) 4 .
C4 La2 Mn2 145.2(2) 2_665 .
C3 La2 Mn2 34.96(19) 3 .
C4 La2 Mn2 62.32(19) . .
C3 La2 La1 82.89(13) . 4
C2 La2 La1 143.66(17) . 4
C2 La2 La1 53.49(16) 4 4
C1 La2 La1 140.47(13) . 4
C1 La2 La1 48.97(13) 4 4
C4 La2 La1 132.00(3) 2_665 4
C3 La2 La1 47.98(3) 3 4
C4 La2 La1 101.19(12) . 4
Mn2 La2 La1 60.953(10) . 4
C3 La2 La1 82.89(13) . .
C2 La2 La1 53.49(16) . .
C2 La2 La1 143.66(17) 4 .
C1 La2 La1 48.97(13) . .
C1 La2 La1 140.47(13) 4 .
C4 La2 La1 132.00(3) 2_665 .
C3 La2 La1 47.98(3) 3 .
C4 La2 La1 101.19(12) . .
Mn2 La2 La1 60.953(9) . .
La1 La2 La1 94.57(2) 4 .
C3 La2 Mn1 128.80(5) . 2_565
C2 La2 Mn1 154.25(15) . 2_565
C2 La2 Mn1 57.38(15) 4 2_565
C1 La2 Mn1 126.62(12) . 2_565
C1 La2 Mn1 29.38(12) 4 2_565
C4 La2 Mn1 88.06(13) 2_665 2_565
C3 La2 Mn1 91.84(12) 3 2_565
C4 La2 Mn1 130.18(3) . 2_565
Mn2 La2 Mn1 113.658(13) . 2_565
La1 La2 Mn1 52.728(13) 4 2_565
La1 La2 Mn1 120.289(19) . 2_565
C1 La3 C1 146.3(4) . 4_556
C1 La3 C2 28.84(19) . .
C1 La3 C2 172.4(3) 4_556 .
C1 La3 C2 172.4(3) . 4_556
C1 La3 C2 28.84(19) 4_556 4_556
C2 La3 C2 154.6(4) . 4_556
C1 La3 Sn 95.17(14) . .
C1 La3 Sn 95.17(14) 4_556 .
C2 La3 Sn 81.33(18) . .
C2 La3 Sn 81.33(18) 4_556 .
C1 La3 Mn1 116.8(2) . 2_566
C1 La3 Mn1 29.47(14) 4_556 2_566
C2 La3 Mn1 145.1(3) . 2_566
C2 La3 Mn1 58.16(17) 4_556 2_566
Sn La3 Mn1 104.54(10) . 2_566
C1 La3 Mn1 29.47(14) . .
C1 La3 Mn1 116.8(2) 4_556 .
C2 La3 Mn1 58.16(17) . .
C2 La3 Mn1 145.1(3) 4_556 .
Sn La3 Mn1 104.54(10) . .
Mn1 La3 Mn1 87.35(14) 2_566 .
C1 La3 La1 44.93(14) . .
C1 La3 La1 123.1(2) 4_556 .
C2 La3 La1 49.46(17) . .
C2 La3 La1 129.0(2) 4_556 .
Sn La3 La1 54.47(4) . .
Mn1 La3 La1 105.75(16) 2_566 .
Mn1 La3 La1 50.66(6) . .
C1 La3 La1 123.1(2) . 4_556
C1 La3 La1 44.93(14) 4_556 4_556
C2 La3 La1 129.0(2) . 4_556
C2 La3 La1 49.46(18) 4_556 4_556
Sn La3 La1 54.47(4) . 4_556
Mn1 La3 La1 50.66(6) 2_566 4_556
Mn1 La3 La1 105.75(16) . 4_556
La1 La3 La1 81.91(9) . 4_556
C1 La3 La1 123.96(15) . 6_666
C1 La3 La1 46.30(14) 4_556 6_666
C2 La3 La1 138.57(19) . 6_666
C2 La3 La1 58.40(17) 4_556 6_666
Sn La3 La1 139.241(15) . 6_666
Mn1 La3 La1 50.53(3) 2_566 6_666
Mn1 La3 La1 105.42(9) . 6_666
La1 La3 La1 150.68(18) . 6_666
La1 La3 La1 90.92(5) 4_556 6_666
C1 La3 La1 46.30(14) . 3_665
C1 La3 La1 123.96(15) 4_556 3_665
C2 La3 La1 58.40(17) . 3_665
C2 La3 La1 138.57(19) 4_556 3_665
Sn La3 La1 139.241(15) . 3_665
Mn1 La3 La1 105.42(9) 2_566 3_665
Mn1 La3 La1 50.53(3) . 3_665
La1 La3 La1 90.92(5) . 3_665
La1 La3 La1 150.68(18) 4_556 3_665
La1 La3 La1 81.51(3) 6_666 3_665
C1 La3 La1 65.97(13) . 5
C1 La3 La1 141.96(15) 4_556 5
C2 La3 La1 38.83(17) . 5
C2 La3 La1 116.0(2) 4_556 5
Sn La3 La1 52.57(3) . 5
Mn1 La3 La1 156.43(10) 2_566 5
Mn1 La3 La1 93.12(3) . 5
La1 La3 La1 58.284(18) . 5
La1 La3 La1 107.02(3) 4_556 5
La1 La3 La1 149.78(18) 6_666 5
La1 La3 La1 92.81(6) 3_665 5
C2 La3A C2 161.0(7) . 4_556
C2 La3A C1 28.4(2) . .
C2 La3A C1 160.0(13) 4_556 .
C2 La3A C1 160.0(13) . 4_556
C2 La3A C1 28.4(2) 4_556 4_556
C1 La3A C1 134.6(12) . 4_556
C2 La3A Sn 81.1(3) . .
C2 La3A Sn 81.1(3) 4_556 .
C1 La3A Sn 92.7(4) . .
C1 La3A Sn 92.7(4) 4_556 .
C2 La3A La1 140.1(5) . 6_666
C2 La3A La1 58.6(2) 4_556 6_666
C1 La3A La1 121.0(6) . 6_666
C1 La3A La1 46.4(2) 4_556 6_666
Sn La3A La1 138.1(3) . 6_666
C2 La3A La1 58.6(2) . 3_665
C2 La3A La1 140.1(5) 4_556 3_665
C1 La3A La1 46.4(2) . 3_665
C1 La3A La1 121.0(6) 4_556 3_665
Sn La3A La1 138.1(3) . 3_665
La1 La3A La1 81.6(3) 6_666 3_665
C2 La3A La1 40.9(3) . 5
C2 La3A La1 121.1(6) 4_556 5
C1 La3A La1 67.5(2) . 5
C1 La3A La1 143.9(5) 4_556 5
Sn La3A La1 53.66(19) . 5
La1 La3A La1 158.2(9) 6_666 5
La1 La3A La1 94.91(19) 3_665 5
C2 La3A La1 121.1(6) . 2_556
C2 La3A La1 40.9(3) 4_556 2_556
C1 La3A La1 143.9(5) . 2_556
C1 La3A La1 67.5(2) 4_556 2_556
Sn La3A La1 53.66(19) . 2_556
La1 La3A La1 94.91(19) 6_666 2_556
La1 La3A La1 158.2(9) 3_665 2_556
La1 La3A La1 80.3(4) 5 2_556
C2 La3A La1 46.8(4) . .
C2 La3A La1 123.7(7) 4_556 .
C1 La3A La1 42.5(3) . .
C1 La3A La1 114.9(9) 4_556 .
Sn La3A La1 52.7(3) . .
La1 La3A La1 142.7(8) 6_666 .
La1 La3A La1 88.5(3) 3_665 .
La1 La3A La1 58.03(14) 5 .
La1 La3A La1 106.3(3) 2_556 .
C2 La3A La1 123.7(7) . 4_556
C2 La3A La1 46.8(4) 4_556 4_556
C1 La3A La1 114.9(9) . 4_556
C1 La3A La1 42.5(3) 4_556 4_556
Sn La3A La1 52.7(3) . 4_556
La1 La3A La1 88.5(3) 6_666 4_556
La1 La3A La1 142.7(8) 3_665 4_556
La1 La3A La1 106.3(3) 5 4_556
La1 La3A La1 58.03(14) 2_556 4_556
La1 La3A La1 77.9(5) . 4_556
C2 La3A La3A 95.2(6) . 2_666
C2 La3A La3A 95.2(6) 4_556 2_666
C1 La3A La3A 100.7(5) . 2_666
C1 La3A La3A 100.7(5) 4_556 2_666
Sn La3A La3A 144.1(8) . 2_666
La1 La3A La3A 58.5(4) 6_666 2_666
La1 La3A La3A 58.5(4) 3_665 2_666
La1 La3A La3A 101.4(5) 5 2_666
La1 La3A La3A 101.4(5) 2_556 2_666
La1 La3A La3A 141.0(2) . 2_666
La1 La3A La3A 141.0(2) 4_556 2_666
C2 La4 C2 110.60(14) 3_655 5_665
C2 La4 C2 110.60(14) 3_655 .
C2 La4 C2 110.60(14) 5_665 .
C2 La4 C4 85.1(2) 3_655 .
C2 La4 C4 157.90(19) 5_665 .
C2 La4 C4 76.1(2) . .
C2 La4 C4 76.1(2) 3_655 3_655
C2 La4 C4 85.1(2) 5_665 3_655
C2 La4 C4 157.90(19) . 3_655
C4 La4 C4 83.78(19) . 3_655
C2 La4 C4 157.90(19) 3_655 2_665
C2 La4 C4 76.1(2) 5_665 2_665
C2 La4 C4 85.1(2) . 2_665
C4 La4 C4 83.78(19) . 2_665
C4 La4 C4 83.78(19) 3_655 2_665
C2 La4 La1 48.59(17) 3_655 1_655
C2 La4 La1 66.15(17) 5_665 1_655
C2 La4 La1 145.72(15) . 1_655
C4 La4 La1 120.59(18) . 1_655
C4 La4 La1 54.31(12) 3_655 1_655
C4 La4 La1 124.03(19) 2_665 1_655
C2 La4 La1 66.15(17) 3_655 5
C2 La4 La1 145.72(15) 5_665 5
C2 La4 La1 48.59(17) . 5
C4 La4 La1 54.31(13) . 5
C4 La4 La1 124.03(19) 3_655 5
C4 La4 La1 120.59(18) 2_665 5
La1 La4 La1 113.784(10) 1_655 5
C2 La4 La1 145.72(15) 3_655 3_665
C2 La4 La1 48.59(17) 5_665 3_665
C2 La4 La1 66.15(17) . 3_665
C4 La4 La1 124.03(19) . 3_665
C4 La4 La1 120.59(18) 3_655 3_665
C4 La4 La1 54.31(12) 2_665 3_665
La1 La4 La1 113.784(10) 1_655 3_665
La1 La4 La1 113.784(9) 5 3_665
C2 La4 La4 108.32(14) 3_655 2_665
C2 La4 La4 108.32(14) 5_665 2_665
C2 La4 La4 108.32(14) . 2_665
C4 La4 La4 50.44(13) . 2_665
C4 La4 La4 50.44(13) 3_655 2_665
C4 La4 La4 50.44(13) 2_665 2_665
La1 La4 La4 104.709(12) 1_655 2_665
La1 La4 La4 104.709(12) 5 2_665
La1 La4 La4 104.709(12) 3_665 2_665
C2 La4 La2 48.22(14) 3_655 3_655
C2 La4 La2 132.17(17) 5_665 3_655
C2 La4 La2 117.03(16) . 3_655
C4 La4 La2 48.44(18) . 3_655
C4 La4 La2 50.93(19) 3_655 3_655
C4 La4 La2 111.27(13) 2_665 3_655
La1 La4 La2 72.153(11) 1_655 3_655
La1 La4 La2 73.100(11) 5 3_655
La1 La4 La2 165.54(2) 3_665 3_655
La4 La4 La2 60.842(11) 2_665 3_655
C2 La4 La2 117.03(16) 3_655 2_665
C2 La4 La2 48.22(14) 5_665 2_665
C2 La4 La2 132.17(17) . 2_665
C4 La4 La2 111.27(13) . 2_665
C4 La4 La2 48.44(18) 3_655 2_665
C4 La4 La2 50.93(19) 2_665 2_665
La1 La4 La2 73.100(11) 1_655 2_665
La1 La4 La2 165.54(2) 5 2_665
La1 La4 La2 72.153(11) 3_665 2_665
La4 La4 La2 60.842(11) 2_665 2_665
La2 La4 La2 98.274(14) 3_655 2_665
La1 Sn La1 141.420(7) 3 4_556
La1 Sn La1 141.420(7) 3 2_556
La1 Sn La1 69.806(14) 4_556 2_556
La1 Sn La1 97.293(18) 3 6_556
La1 Sn La1 69.806(14) 4_556 6_556
La1 Sn La1 69.806(14) 2_556 6_556
La1 Sn La1 69.806(14) 3 5
La1 Sn La1 141.420(7) 4_556 5
La1 Sn La1 97.293(18) 2_556 5
La1 Sn La1 141.420(7) 6_556 5
La1 Sn La1 69.806(14) 3 .
La1 Sn La1 97.293(18) 4_556 .
La1 Sn La1 141.420(7) 2_556 .
La1 Sn La1 141.420(7) 6_556 .
La1 Sn La1 69.806(14) 5 .
La1 Sn La3 131.271(11) 3 .
La1 Sn La3 68.75(7) 4_556 .
La1 Sn La3 72.71(7) 2_556 .
La1 Sn La3 131.271(11) 6_556 .
La1 Sn La3 72.71(7) 5 .
La1 Sn La3 68.75(7) . .
La1 Sn La3 68.75(7) 3 3
La1 Sn La3 72.71(7) 4_556 3
La1 Sn La3 131.271(11) 2_556 3
La1 Sn La3 68.75(7) 6_556 3
La1 Sn La3 131.271(11) 5 3
La1 Sn La3 72.71(7) . 3
La3 Sn La3 120.0 . 3
La1 Sn La3 72.71(7) 3 2_556
La1 Sn La3 131.271(11) 4_556 2_556
La1 Sn La3 68.75(7) 2_556 2_556
La1 Sn La3 72.71(7) 6_556 2_556
La1 Sn La3 68.75(7) 5 2_556
La1 Sn La3 131.271(11) . 2_556
La3 Sn La3 120.000(1) . 2_556
La3 Sn La3 120.000(1) 3 2_556
La1 Sn La3A 131.331(18) 3 .
La1 Sn La3A 71.8(3) 4_556 .
La1 Sn La3A 69.7(3) 2_556 .
La1 Sn La3A 131.331(18) 6_556 .
La1 Sn La3A 69.7(3) 5 .
La1 Sn La3A 71.8(3) . .
La3 Sn La3A 5.0(4) . .
La3 Sn La3A 125.0(4) 3 .
La3 Sn La3A 115.0(4) 2_556 .
La1 Sn La3A 71.8(3) 3 3
La1 Sn La3A 69.7(3) 4_556 3
La1 Sn La3A 131.331(17) 2_556 3
La1 Sn La3A 71.8(3) 6_556 3
La1 Sn La3A 131.331(17) 5 3
La1 Sn La3A 69.7(3) . 3
La3 Sn La3A 115.0(4) . 3
La3 Sn La3A 5.0(4) 3 3
La3 Sn La3A 125.0(4) 2_556 3
La3A Sn La3A 120.000(3) . 3
La1 Sn La3A 69.7(3) 3 2_556
La1 Sn La3A 131.331(16) 4_556 2_556
La1 Sn La3A 71.8(3) 2_556 2_556
La1 Sn La3A 69.7(3) 6_556 2_556
La1 Sn La3A 71.8(3) 5 2_556
La1 Sn La3A 131.331(16) . 2_556
La3 Sn La3A 125.0(4) . 2_556
La3 Sn La3A 115.0(4) 3 2_556
La3 Sn La3A 5.0(4) 2_556 2_556
La3A Sn La3A 120.000(1) . 2_556
La3A Sn La3A 120.000(3) 3 2_556
C1 Mn1 C1 119.85(3) 5_565 3_665
C1 Mn1 C1 119.85(3) 5_565 .
C1 Mn1 C1 119.85(3) 3_665 .
C1 Mn1 La1 58.8(2) 5_565 5_565
C1 Mn1 La1 61.2(2) 3_665 5_565
C1 Mn1 La1 176.2(2) . 5_565
C1 Mn1 La1 61.2(2) 5_565 .
C1 Mn1 La1 176.2(2) 3_665 .
C1 Mn1 La1 58.8(2) . .
La1 Mn1 La1 119.944(3) 5_565 .
C1 Mn1 La1 176.2(2) 5_565 3_665
C1 Mn1 La1 58.8(2) 3_665 3_665
C1 Mn1 La1 61.2(2) . 3_665
La1 Mn1 La1 119.944(3) 5_565 3_665
La1 Mn1 La1 119.944(3) . 3_665
C1 Mn1 La3 112.22(19) 5_565 3_665
C1 Mn1 La3 45.94(19) 3_665 3_665
C1 Mn1 La3 113.5(2) . 3_665
La1 Mn1 La3 69.97(7) 5_565 3_665
La1 Mn1 La3 137.68(9) . 3_665
La1 Mn1 La3 69.65(3) 3_665 3_665
C1 Mn1 La3 45.94(19) 5_565 2_566
C1 Mn1 La3 113.5(2) 3_665 2_566
C1 Mn1 La3 112.22(19) . 2_566
La1 Mn1 La3 69.65(3) 5_565 2_566
La1 Mn1 La3 69.97(7) . 2_566
La1 Mn1 La3 137.68(9) 3_665 2_566
La3 Mn1 La3 77.56(11) 3_665 2_566
C1 Mn1 La3 113.5(2) 5_565 .
C1 Mn1 La3 112.22(19) 3_665 .
C1 Mn1 La3 45.94(19) . .
La1 Mn1 La3 137.68(9) 5_565 .
La1 Mn1 La3 69.65(3) . .
La1 Mn1 La3 69.97(7) 3_665 .
La3 Mn1 La3 77.56(11) 3_665 .
La3 Mn1 La3 77.56(11) 2_566 .
C1 Mn1 La2 47.50(18) 5_565 2_565
C1 Mn1 La2 101.54(19) 3_665 2_565
C1 Mn1 La2 112.73(19) . 2_565
La1 Mn1 La2 63.598(19) 5_565 2_565
La1 Mn1 La2 76.40(2) . 2_565
La1 Mn1 La2 128.75(5) 3_665 2_565
La3 Mn1 La2 132.89(8) 3_665 2_565
La3 Mn1 La2 93.18(7) 2_566 2_565
La3 Mn1 La2 145.98(2) . 2_565
C1 Mn1 La2 112.73(19) 5_565 3_665
C1 Mn1 La2 47.50(18) 3_665 3_665
C1 Mn1 La2 101.54(19) . 3_665
La1 Mn1 La2 76.40(2) 5_565 3_665
La1 Mn1 La2 128.75(5) . 3_665
La1 Mn1 La2 63.598(19) 3_665 3_665
La3 Mn1 La2 93.18(7) 3_665 3_665
La3 Mn1 La2 145.98(2) 2_566 3_665
La3 Mn1 La2 132.89(8) . 3_665
La2 Mn1 La2 69.16(3) 2_565 3_665
C1 Mn1 La2 101.54(19) 5_565 .
C1 Mn1 La2 112.73(19) 3_665 .
C1 Mn1 La2 47.50(18) . .
La1 Mn1 La2 128.75(5) 5_565 .
La1 Mn1 La2 63.598(19) . .
La1 Mn1 La2 76.40(2) 3_665 .
La3 Mn1 La2 145.98(2) 3_665 .
La3 Mn1 La2 132.89(8) 2_566 .
La3 Mn1 La2 93.18(7) . .
La2 Mn1 La2 69.16(3) 2_565 .
La2 Mn1 La2 69.16(3) 3_665 .
C3 Mn2 C3 120.0 2 .
C3 Mn2 C3 120.0 2 3
C3 Mn2 C3 120.0 . 3
C3 Mn2 La2 178.0(3) 2 .
C3 Mn2 La2 58.0(3) . .
C3 Mn2 La2 62.0(3) 3 .
C3 Mn2 La2 62.0(3) 2 3
C3 Mn2 La2 178.0(3) . 3
C3 Mn2 La2 58.0(3) 3 3
La2 Mn2 La2 120.0 . 3
C3 Mn2 La2 58.0(3) 2 2
C3 Mn2 La2 62.0(3) . 2
C3 Mn2 La2 178.0(3) 3 2
La2 Mn2 La2 120.0 . 2
La2 Mn2 La2 120.0 3 2
C3 Mn2 La1 50.89(5) 2 6
C3 Mn2 La1 115.79(15) . 6
C3 Mn2 La1 101.29(17) 3 6
La2 Mn2 La1 129.441(9) . 6
La2 Mn2 La1 65.304(8) 3 6
La2 Mn2 La1 77.439(8) 2 6
C3 Mn2 La1 115.79(15) 2 .
C3 Mn2 La1 101.29(17) . .
C3 Mn2 La1 50.89(5) 3 .
La2 Mn2 La1 65.304(8) . .
La2 Mn2 La1 77.439(8) 3 .
La2 Mn2 La1 129.441(9) 2 .
La1 Mn2 La1 142.328(7) 6 .
C3 Mn2 La1 101.29(17) 2 5
C3 Mn2 La1 50.89(5) . 5
C3 Mn2 La1 115.79(15) 3 5
La2 Mn2 La1 77.439(8) . 5
La2 Mn2 La1 129.441(9) 3 5
La2 Mn2 La1 65.304(8) 2 5
La1 Mn2 La1 142.328(7) 6 5
La1 Mn2 La1 68.003(14) . 5
C3 Mn2 La1 50.89(5) 2 3
C3 Mn2 La1 115.79(15) . 3
C3 Mn2 La1 101.29(17) 3 3
La2 Mn2 La1 129.441(9) . 3
La2 Mn2 La1 65.304(8) 3 3
La2 Mn2 La1 77.439(8) 2 3
La1 Mn2 La1 99.560(17) 6 3
La1 Mn2 La1 68.003(14) . 3
La1 Mn2 La1 68.003(14) 5 3
C3 Mn2 La1 101.29(17) 2 2
C3 Mn2 La1 50.89(5) . 2
C3 Mn2 La1 115.79(15) 3 2
La2 Mn2 La1 77.439(8) . 2
La2 Mn2 La1 129.441(9) 3 2
La2 Mn2 La1 65.304(8) 2 2
La1 Mn2 La1 68.003(14) 6 2
La1 Mn2 La1 142.328(7) . 2
La1 Mn2 La1 99.560(17) 5 2
La1 Mn2 La1 142.328(7) 3 2
C3 Mn2 La1 115.79(15) 2 4
C3 Mn2 La1 101.29(17) . 4
C3 Mn2 La1 50.89(5) 3 4
La2 Mn2 La1 65.304(8) . 4
La2 Mn2 La1 77.439(8) 3 4
La2 Mn2 La1 129.441(9) 2 4
La1 Mn2 La1 68.003(14) 6 4
La1 Mn2 La1 99.560(17) . 4
La1 Mn2 La1 142.328(7) 5 4
La1 Mn2 La1 142.328(7) 3 4
La1 Mn2 La1 68.003(14) 2 4
C2 C1 Mn1 172.3(6) . .
C2 C1 La3 76.1(4) . .
Mn1 C1 La3 104.6(3) . .
C2 C1 La2 75.5(4) . .
Mn1 C1 La2 103.1(2) . .
La3 C1 La2 151.3(3) . .
C2 C1 La1 85.6(4) . .
Mn1 C1 La1 86.7(2) . .
La3 C1 La1 91.97(19) . .
La2 C1 La1 82.37(17) . .
C2 C1 La3A 71.0(6) . .
Mn1 C1 La3A 110.1(6) . .
La3 C1 La3A 6.2(5) . .
La2 C1 La3A 146.4(6) . .
La1 C1 La3A 94.9(4) . .
C2 C1 La1 103.2(5) . 3_665
Mn1 C1 La1 84.5(2) . 3_665
La3 C1 La1 90.78(19) . 3_665
La2 C1 La1 99.10(18) . 3_665
La1 C1 La1 171.1(2) . 3_665
La3A C1 La1 88.7(4) . 3_665
C1 C2 La4 120.9(5) . .
C1 C2 La1 155.8(6) . 5
La4 C2 La1 82.9(2) . 5
C1 C2 La3A 80.7(7) . .
La4 C2 La3A 105.9(7) . .
La1 C2 La3A 97.6(5) 5 .
C1 C2 La3 75.1(4) . .
La4 C2 La3 111.7(3) . .
La1 C2 La3 101.3(3) 5 .
La3A C2 La3 6.6(6) . .
C1 C2 La2 76.4(4) . .
La4 C2 La2 86.21(19) . .
La1 C2 La2 103.3(2) 5 .
La3A C2 La2 157.1(7) . .
La3 C2 La2 151.2(3) . .
C1 C2 La1 67.8(4) . .
La4 C2 La1 160.3(3) . .
La1 C2 La1 88.3(2) 5 .
La3A C2 La1 92.6(6) . .
La3 C2 La1 87.2(2) . .
La2 C2 La1 78.78(19) . .
C4 C3 Mn2 169.7(8) . .
C4 C3 La1 84.7(2) . 5
Mn2 C3 La1 97.2(2) . 5
C4 C3 La1 84.7(2) . 2
Mn2 C3 La1 97.2(2) . 2
La1 C3 La1 155.0(4) 5 2
C4 C3 La2 82.9(6) . .
Mn2 C3 La2 86.8(3) . .
La1 C3 La2 100.56(19) 5 .
La1 C3 La2 100.56(19) 2 .
C4 C3 La2 107.3(6) . 2
Mn2 C3 La2 83.0(3) . 2
La1 C3 La2 80.79(19) 5 2
La1 C3 La2 80.79(19) 2 2
La2 C3 La2 169.8(4) . 2
C3 C4 La2 132.9(7) . 3_655
C3 C4 La4 130.4(4) . 2_665
La2 C4 La4 82.3(2) 3_655 2_665
C3 C4 La4 130.4(4) . .
La2 C4 La4 82.3(2) 3_655 .
La4 C4 La4 79.1(3) 2_665 .
C3 C4 La2 70.0(5) . .
La2 C4 La2 157.1(4) 3_655 .
La4 C4 La2 80.1(2) 2_665 .
La4 C4 La2 80.1(2) . .
C3 C4 La1 68.4(2) . 2
La2 C4 La1 96.6(2) 3_655 2
La4 C4 La1 74.58(5) 2_665 2
La4 C4 La1 153.6(3) . 2
La2 C4 La1 92.68(19) . 2
C3 C4 La1 68.4(2) . 5
La2 C4 La1 96.6(2) 3_655 5
La4 C4 La1 153.6(3) 2_665 5
La4 C4 La1 74.58(5) . 5
La2 C4 La1 92.68(19) . 5
La1 C4 La1 131.5(3) 2 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 C2 2.630(8) 3
La1 C3 2.738(2) 3
La1 C1 2.769(6) .
La1 C1 2.845(6) 5_565
La1 C4 2.932(4) 3
La1 C2 2.981(8) .
La1 Mn1 3.2324(6) .
La1 Sn 3.4215(5) .
La1 La4 3.4802(6) 1_455
La1 Mn2 3.5009(6) .
La1 La2 3.6383(6) .
La1 La1 3.9155(8) 3
La2 C3 2.742(9) .
La2 C2 2.745(7) .
La2 C2 2.745(7) 4
La2 C1 2.756(6) .
La2 C1 2.756(6) 4
La2 C4 2.774(9) 2_665
La2 C3 2.874(9) 3
La2 C4 2.894(9) .
La2 Mn2 3.2292(7) .
La2 La1 3.6383(6) 4
La2 Mn1 3.6407(14) 2_565
La3 C1 2.679(6) .
La3 C1 2.679(6) 4_556
La3 C2 2.691(6) .
La3 C2 2.691(6) 4_556
La3 Sn 3.5174(15) .
La3 Mn1 3.608(5) 2_566
La3 Mn1 3.608(5) .
La3 La1 3.918(4) 4_556
La3 La1 3.9342(12) 6_666
La3 La1 3.9342(12) 3_665
La3 La1 4.114(3) 5
La3A C2 2.662(7) .
La3A C2 2.662(7) 4_556
La3A C1 2.779(13) .
La3A C1 2.779(13) 4_556
La3A Sn 3.549(15) .
La3A La1 3.930(11) 6_666
La3A La1 3.930(11) 3_665
La3A La1 3.983(15) 5
La3A La1 3.983(15) 2_556
La3A La1 4.09(2) 4_556
La3A La3A 4.21(5) 2_666
La4 C2 2.629(7) 3_655
La4 C2 2.629(7) 5_665
La4 C2 2.629(7) .
La4 C4 2.810(7) .
La4 C4 2.810(7) 3_655
La4 C4 2.810(7) 2_665
La4 La1 3.4802(6) 1_655
La4 La1 3.4802(6) 5
La4 La1 3.4802(6) 3_665
La4 La4 3.5790(14) 2_665
La4 La2 3.6728(7) 3_655
La4 La2 3.6728(7) 2_665
Sn La1 3.4215(5) 3
Sn La1 3.4215(5) 4_556
Sn La1 3.4215(5) 2_556
Sn La1 3.4215(5) 6_556
Sn La1 3.4215(5) 5
Sn La3 3.5174(15) 3
Sn La3 3.5174(15) 2_556
Sn La3A 3.549(15) 3
Sn La3A 3.549(15) 2_556
Mn1 C1 1.834(6) 5_565
Mn1 C1 1.834(6) 3_665
Mn1 C1 1.834(6) .
Mn1 La1 3.2324(6) 5_565
Mn1 La1 3.2324(6) 3_665
Mn1 La3 3.608(5) 3_665
Mn1 La3 3.608(5) 2_566
Mn1 La2 3.6407(14) 2_565
Mn1 La2 3.6407(14) 3_665
Mn2 C3 1.864(9) 2
Mn2 C3 1.864(9) .
Mn2 C3 1.864(9) 3
Mn2 La2 3.2292(7) 3
Mn2 La2 3.2292(7) 2
Mn2 La1 3.5009(6) 6
Mn2 La1 3.5009(6) 5
Mn2 La1 3.5009(6) 3
Mn2 La1 3.5009(6) 2
Mn2 La1 3.5009(6) 4
C1 C2 1.337(9) .
C1 La1 2.845(6) 3_665
C2 La1 2.630(8) 5
C3 C4 1.330(13) .
C3 La1 2.738(2) 5
C3 La1 2.738(2) 2
C3 La2 2.874(9) 2
C4 La2 2.774(9) 3_655
C4 La4 2.810(7) 2_665
C4 La1 2.932(4) 2
C4 La1 2.932(4) 5
