#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:49:31 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/58/7715894.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_7715894
loop_
_publ_author_name
'Neumann, Till'
'Thompson, Benedict C.'
'Hebron, Denny'
'Graycon, Daniel M.'
'Collauto, Alberto'
'Roessler, Maxie M.'
'Wilson, Daniel W. N.'
'Musgrave, Rebecca A.'
_publ_section_title
;
 Heterobimetallic 3d-4f complexes supported by a Schiff-base tripodal
 ligand.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9921
_journal_page_last               9932
_journal_paper_doi               10.1039/d3dt03760f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C33 H33 F6 La Mn N4 O12 S2'
_chemical_formula_sum            'C33 H33 F6 La Mn N4 O12 S2'
_chemical_formula_weight         1049.616
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-22
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-11-10 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.748(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0537(2)
_cell_length_b                   13.0153(2)
_cell_length_c                   19.0750(2)
_cell_measurement_reflns_used    8588
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.0810
_cell_measurement_theta_min      4.1400
_cell_volume                     3928.06(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9794
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -65.00   1.00    2.50    --  -33.50 -57.00 -30.00   28
  2  ω    -44.00 -19.00   1.00    2.50    --  -33.50 -57.00 -30.00   25
  3  ω   -104.00 -74.00   1.00    2.50    --  -33.50-178.00-150.00   30
  4  ω     23.00  58.00   1.00    2.50    --   36.21  57.00 120.00   35
  5  ω    -30.00  36.00   1.00    2.50    --   36.21 -19.00-150.00   66
  6  ω     35.00  75.00   1.00    2.50    --   36.21 -99.00   0.00   40
  7  ω     61.00 101.00   1.00    2.50    --   36.21  57.00 120.00   40
  8  ω     27.00  75.00   1.00    2.50    --   36.21 -99.00 150.00   48
  9  ω     72.00  99.00   1.00    2.50    --   36.21 178.00 -30.00   27
 10  ω     52.00 116.00   1.00   10.00    --  108.00 -45.00   0.00   64
 11  ω    109.00 172.00   1.00   10.00    --  108.00 111.00-180.00   63
 12  ω    106.00 176.00   1.00   10.00    --  108.00  77.00 -90.00   70
 13  ω     69.00 117.00   1.00   10.00    --  108.00 -45.00 150.00   48
 14  ω     39.00  90.00   1.00   10.00    --  108.00 -94.00-180.00   51
 15  ω    103.00 128.00   1.00   10.00    --  108.00 -30.00 150.00   25
 16  ω     40.00  66.00   1.00   10.00    --  108.00 -45.00 150.00   26
 17  ω     46.00  72.00   1.00   10.00    --  108.00 -30.00 150.00   26
 18  ω    105.00 176.00   1.00   10.00    --  108.00  45.00-120.00   71
 19  ω    107.00 172.00   1.00   10.00    --  108.00  30.00-180.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9794
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14963
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9794
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         71.97
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    12.744
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       block
_exptl_crystal_F_000             2098.393
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.1310
_refine_diff_density_min         -1.5581
_refine_diff_density_rms         0.1207
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             13.2620
_refine_ls_goodness_of_fit_ref   1.0491
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0491
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0585P)²+0.9443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -19
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -13
_reflns_number_gt                6973
_reflns_number_total             7564
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt03760f2.cif
_cod_data_source_block           exp_548
_cod_depositor_comments
'Adding full bibliography for 7715892--7715896.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7715894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C10(H10), C14(H14), C16(H16), C17(H17), C18(H18),
 C22(H22), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C13(H13a,H13b,H13c), C21(H21a,H21b,H21c), C29(H29a,H29b,
 H29c), C31(H31a,H31b,H31c)
;
_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
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
La1 La 0.428022(10) 0.677283(14) 0.724951(8) 0.01758(7) Uani 1.000000 .
Mn1 Mn 0.32552(3) 0.58504(4) 0.56702(2) 0.01730(11) Uani 1.000000 .
S1 S 0.49495(5) 0.75280(6) 0.92625(4) 0.02124(16) Uani 1.000000 .
S2 S 0.62707(5) 0.74823(8) 0.71816(5) 0.02977(19) Uani 1.000000 .
F1 F 0.44514(17) 0.58303(17) 0.98036(13) 0.0398(5) Uani 1.000000 .
F2 F 0.34692(15) 0.6955(2) 0.95450(14) 0.0428(6) Uani 1.000000 .
F3 F 0.44295(18) 0.7151(2) 1.04682(12) 0.0453(6) Uani 1.000000 .
F4 F 0.6977(2) 0.8310(2) 0.61882(17) 0.0549(8) Uani 1.000000 .
F5 F 0.57879(18) 0.8993(3) 0.62897(17) 0.0596(8) Uani 1.000000 .
F6 F 0.6902(2) 0.9316(2) 0.70507(19) 0.0645(8) Uani 1.000000 .
O1 O 0.42882(14) 0.53454(18) 0.64562(12) 0.0222(5) Uani 1.000000 .
O2 O 0.53789(14) 0.52137(19) 0.76217(12) 0.0247(5) Uani 1.000000 .
O3 O 0.38831(15) 0.72860(18) 0.59788(12) 0.0223(5) Uani 1.000000 .
O4 O 0.41860(15) 0.87470(19) 0.69015(12) 0.0251(5) Uani 1.000000 .
O5 O 0.28659(14) 0.6239(2) 0.66740(12) 0.0241(5) Uani 1.000000 .
O6 O 0.28140(15) 0.7555(2) 0.76908(12) 0.0251(5) Uani 1.000000 .
O7 O 0.46017(16) 0.7178(2) 0.85497(12) 0.0274(5) Uani 1.000000 .
O8 O 0.47799(18) 0.8595(2) 0.93752(15) 0.0345(6) Uani 1.000000 .
O9 O 0.57874(16) 0.7162(2) 0.95240(14) 0.0331(6) Uani 1.000000 .
O10 O 0.57451(19) 0.6837(2) 0.66737(17) 0.0395(7) Uani 1.000000 .
O11 O 0.57757(17) 0.7882(3) 0.76900(14) 0.0391(7) Uani 1.000000 .
O12 O 0.70972(18) 0.7116(3) 0.74745(18) 0.0464(7) Uani 1.000000 .
N1 N 0.36676(18) 0.4582(2) 0.50634(15) 0.0262(6) Uani 1.000000 .
N2 N 0.27872(18) 0.6674(2) 0.46734(15) 0.0231(6) Uani 1.000000 .
N3 N 0.19746(18) 0.5206(2) 0.54547(14) 0.0229(6) Uani 1.000000 .
N4 N 0.3694(2) 0.5294(2) 0.80531(15) 0.0282(6) Uani 1.000000 .
C1 C 0.1821(2) 0.4415(3) 0.35222(18) 0.0314(8) Uani 1.000000 .
H1a H 0.1682(18) 0.3699(8) 0.3611(4) 0.0472(12) Uiso 1.000000 GR
H1b H 0.1300(11) 0.4798(16) 0.3354(9) 0.0472(12) Uiso 1.000000 GR
H1c H 0.2187(8) 0.444(2) 0.3160(6) 0.0472(12) Uiso 1.000000 GR
C2 C 0.2286(2) 0.4904(3) 0.42188(17) 0.0238(7) Uani 1.000000 .
C3 C 0.3191(2) 0.4482(3) 0.43308(19) 0.0319(8) Uani 1.000000 .
H3a H 0.3508(2) 0.4845(3) 0.40025(19) 0.0383(10) Uiso 1.000000 R
H3b H 0.3168(2) 0.3746(3) 0.41984(19) 0.0383(10) Uiso 1.000000 R
C4 C 0.2268(2) 0.6071(3) 0.40988(17) 0.0278(7) Uani 1.000000 .
H4a H 0.1675(2) 0.6309(3) 0.40467(17) 0.0333(9) Uiso 1.000000 R
H4b H 0.2469(2) 0.6216(3) 0.36458(17) 0.0333(9) Uiso 1.000000 R
C5 C 0.1789(2) 0.4590(3) 0.48004(18) 0.0292(8) Uani 1.000000 .
H5a H 0.1912(2) 0.3860(3) 0.49226(18) 0.0350(9) Uiso 1.000000 R
H5b H 0.1178(2) 0.4644(3) 0.46087(18) 0.0350(9) Uiso 1.000000 R
C6 C 0.4222(2) 0.3894(3) 0.5268(2) 0.0292(7) Uani 1.000000 .
H6 H 0.4270(2) 0.3360(3) 0.4938(2) 0.0350(9) Uiso 1.000000 R
C7 C 0.4792(2) 0.3832(3) 0.59492(19) 0.0257(7) Uani 1.000000 .
C8 C 0.5363(2) 0.3003(3) 0.6058(2) 0.0308(8) Uani 1.000000 .
H8 H 0.5346(2) 0.2498(3) 0.5696(2) 0.0370(9) Uiso 1.000000 R
C9 C 0.5947(2) 0.2903(3) 0.6674(2) 0.0323(8) Uani 1.000000 .
H9 H 0.6325(2) 0.2335(3) 0.6733(2) 0.0387(10) Uiso 1.000000 R
C10 C 0.5981(2) 0.3638(3) 0.72093(19) 0.0264(7) Uani 1.000000 .
H10 H 0.6388(2) 0.3583(3) 0.76314(19) 0.0317(8) Uiso 1.000000 R
C11 C 0.54191(19) 0.4445(3) 0.71207(17) 0.0220(6) Uani 1.000000 .
C12 C 0.48086(19) 0.4563(3) 0.64970(17) 0.0211(6) Uani 1.000000 .
C13 C 0.5960(3) 0.5143(3) 0.8277(2) 0.0372(9) Uani 1.000000 .
H13a H 0.6540(3) 0.517(3) 0.8180(3) 0.0558(13) Uiso 1.000000 GR
H13b H 0.5867(15) 0.5717(16) 0.8587(8) 0.0558(13) Uiso 1.000000 GR
H13c H 0.5872(15) 0.4492(13) 0.8513(9) 0.0558(13) Uiso 1.000000 GR
C14 C 0.2817(2) 0.7636(3) 0.45595(17) 0.0237(7) Uani 1.000000 .
H14 H 0.2557(2) 0.7868(3) 0.41024(17) 0.0284(8) Uiso 1.000000 R
C15 C 0.3208(2) 0.8420(3) 0.50541(18) 0.0238(7) Uani 1.000000 .
C16 C 0.3059(3) 0.9446(3) 0.4845(2) 0.0359(9) Uani 1.000000 .
H16 H 0.2785(3) 0.9588(3) 0.4374(2) 0.0431(10) Uiso 1.000000 R
C17 C 0.3297(3) 1.0255(3) 0.5302(2) 0.0406(9) Uani 1.000000 .
H17 H 0.3199(3) 1.0943(3) 0.5143(2) 0.0487(11) Uiso 1.000000 R
C18 C 0.3683(3) 1.0056(3) 0.5997(2) 0.0365(9) Uani 1.000000 .
H18 H 0.3835(3) 1.0604(3) 0.6322(2) 0.0438(10) Uiso 1.000000 R
C19 C 0.3843(2) 0.9045(3) 0.62103(18) 0.0247(7) Uani 1.000000 .
C20 C 0.3654(2) 0.8200(3) 0.57426(18) 0.0209(7) Uani 1.000000 .
C21 C 0.4408(3) 0.9573(3) 0.7405(2) 0.0318(8) Uani 1.000000 .
H21a H 0.3902(5) 0.9976(15) 0.7443(13) 0.0478(12) Uiso 1.000000 GR
H21b H 0.4644(19) 0.9286(3) 0.7871(4) 0.0478(12) Uiso 1.000000 GR
H21c H 0.4829(15) 1.0018(14) 0.7241(9) 0.0478(12) Uiso 1.000000 GR
C22 C 0.1341(2) 0.5538(3) 0.57152(17) 0.0221(6) Uani 1.000000 .
H22 H 0.0798(2) 0.5352(3) 0.54676(17) 0.0266(8) Uiso 1.000000 R
C23 C 0.1360(2) 0.6164(3) 0.63447(17) 0.0205(6) Uani 1.000000 .
C24 C 0.0576(2) 0.6464(3) 0.65135(19) 0.0258(7) Uani 1.000000 .
H24 H 0.0070(2) 0.6230(3) 0.62260(19) 0.0310(8) Uiso 1.000000 R
C25 C 0.0526(2) 0.7090(3) 0.7086(2) 0.0304(8) Uani 1.000000 .
H25 H -0.0011(2) 0.7266(3) 0.7197(2) 0.0365(9) Uiso 1.000000 R
C26 C 0.1262(2) 0.7467(3) 0.75036(19) 0.0273(7) Uani 1.000000 .
H26 H 0.1227(2) 0.7912(3) 0.78926(19) 0.0327(8) Uiso 1.000000 R
C27 C 0.2044(2) 0.7188(3) 0.73472(17) 0.0233(7) Uani 1.000000 .
C28 C 0.2110(2) 0.6502(3) 0.67805(16) 0.0195(6) Uani 1.000000 .
C29 C 0.2772(3) 0.8359(3) 0.8206(2) 0.0327(8) Uani 1.000000 .
H29a H 0.3346(3) 0.8578(18) 0.8411(13) 0.0491(13) Uiso 1.000000 GR
H29b H 0.2458(19) 0.8946(11) 0.7971(4) 0.0491(13) Uiso 1.000000 GR
H29c H 0.2485(19) 0.8101(8) 0.8584(10) 0.0491(13) Uiso 1.000000 GR
C30 C 0.3587(2) 0.4701(3) 0.84647(17) 0.0229(7) Uani 1.000000 .
C31 C 0.3459(3) 0.3950(3) 0.90013(19) 0.0319(8) Uani 1.000000 .
H31a H 0.2893(8) 0.3650(19) 0.8878(10) 0.0478(12) Uiso 1.000000 GR
H31b H 0.3884(13) 0.3405(14) 0.9022(12) 0.0478(12) Uiso 1.000000 GR
H31c H 0.351(2) 0.4287(6) 0.9466(4) 0.0478(12) Uiso 1.000000 GR
C32 C 0.4286(2) 0.6828(3) 0.97973(18) 0.0267(7) Uani 1.000000 .
C33 C 0.6486(2) 0.8583(3) 0.6648(2) 0.0344(8) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
La -1.32533 9.78168 20.57800 19.59900 11.37270 3.28719 2.94817 0.24448 18.77260
133.12399 2.14678001404
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn -0.54371 2.83629 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -1 4 0.1700
7 -6 -4 0.1610
-3 7 6 0.2132
-9 2 -3 0.1682
3 -8 2 0.1954
-2 -7 -6 0.1781
-1 8 1 0.2389
-6 3 -8 0.1726
2 8 -2 0.2324
3 1 11 0.1782
-2 3 -11 0.1728
-3 -8 -2 0.1848
6 6 -6 0.1927
4 2 -12 0.1599
-6 -5 9 0.1619
-1 1 12 0.1441
-6 -7 3 0.1843
10 1 -1 0.1692
8 -3 -8 0.1512
-10 -2 0 0.1623
9 1 -7 0.1487
5 -3 -11 0.1308
-6 2 10 0.1666
-9 -1 7 0.1512
1 -8 2 0.1835
-1 -3 12 0.1659
3 7 -7 0.2153
1 4 -11 0.1660
-1 -1 -12 0.1931
-3 -6 9 0.1675
-4 -8 2 0.1782
-7 -5 6 0.1584
-5 -3 11 0.1533
6 3 -10 0.1536
3 0 -12 0.1663
6 0 -11 0.1516
8 4 -6 0.1626
-6 -5 -6 0.1854
-3 5 10 0.1838
10 -1 -7 0.1479
-9 1 7 0.1464
10 -1 1 0.1612
9 -4 -4 0.1547
5 -6 -7 0.1618
-7 5 6 0.1864
-8 -3 -5 0.1728
2 -8 -4 0.1761
7 -1 7 0.1697
-7 3 -6 0.1801
3 -2 11 0.1669
-1 -5 10 0.1660
-3 -8 4 0.1736
-8 0 10 0.1521
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
S2 La1 Mn1 112.647(17) . . ?
O1 La1 Mn1 38.76(5) . . ?
O1 La1 S2 94.71(6) . . ?
O2 La1 Mn1 99.45(5) . . ?
O2 La1 S2 68.46(6) . . ?
O2 La1 O1 60.73(7) . . ?
O3 La1 Mn1 39.31(6) . . ?
O3 La1 S2 88.69(6) . . ?
O3 La1 O1 67.76(8) . . ?
O3 La1 O2 120.33(7) . . ?
O4 La1 Mn1 97.00(5) . . ?
O4 La1 S2 74.79(6) . . ?
O4 La1 O1 126.80(7) . . ?
O4 La1 O2 143.14(7) . . ?
O4 La1 O3 60.14(7) . . ?
O5 La1 Mn1 39.59(5) . . ?
O5 La1 S2 151.50(5) . . ?
O5 La1 O1 66.49(8) . . ?
O5 La1 O2 114.77(8) . . ?
O5 La1 O3 64.83(8) . . ?
O5 La1 O4 98.81(8) . . ?
O6 La1 Mn1 95.10(5) . . ?
O6 La1 S2 139.61(6) . . ?
O6 La1 O1 124.20(7) . . ?
O6 La1 O2 137.13(7) . . ?
O6 La1 O3 96.00(7) . . ?
O6 La1 O4 73.13(7) . . ?
O6 La1 O5 58.60(7) . . ?
O7 La1 Mn1 160.19(6) . . ?
O7 La1 S2 86.69(6) . . ?
O7 La1 O1 140.05(8) . . ?
O7 La1 O2 83.22(8) . . ?
O7 La1 O3 152.10(9) . . ?
O7 La1 O4 92.14(8) . . ?
O7 La1 O5 121.60(8) . . ?
O7 La1 O6 70.77(7) . . ?
O10 La1 Mn1 88.58(7) . . ?
O10 La1 S2 24.99(6) . . ?
O10 La1 O1 71.12(8) . . ?
O10 La1 O2 64.24(8) . . ?
O10 La1 O3 72.52(9) . . ?
O10 La1 O4 83.53(8) . . ?
O10 La1 O5 128.17(8) . . ?
O10 La1 O6 156.64(8) . . ?
O10 La1 O7 109.96(9) . . ?
O11 La1 Mn1 135.13(5) . . ?
O11 La1 S2 25.33(6) . . ?
O11 La1 O1 119.47(8) . . ?
O11 La1 O2 79.65(9) . . ?
O11 La1 O3 102.63(8) . . ?
O11 La1 O4 65.55(9) . . ?
O11 La1 O5 164.05(9) . . ?
O11 La1 O6 116.10(8) . . ?
O11 La1 O7 64.68(8) . . ?
O11 La1 O10 50.21(9) . . ?
N4 La1 Mn1 95.02(6) . . ?
N4 La1 S2 129.71(7) . . ?
N4 La1 O1 81.19(9) . . ?
N4 La1 O2 66.06(9) . . ?
N4 La1 O3 132.91(8) . . ?
N4 La1 O4 144.55(9) . . ?
N4 La1 O5 70.72(9) . . ?
N4 La1 O6 72.68(9) . . ?
N4 La1 O7 67.94(9) . . ?
N4 La1 O10 130.07(9) . . ?
N4 La1 O11 123.66(9) . . ?
O1 Mn1 La1 44.48(6) . . ?
O3 Mn1 La1 47.02(6) . . ?
O3 Mn1 O1 78.71(9) . . ?
O5 Mn1 La1 45.94(6) . . ?
O5 Mn1 O1 76.04(9) . . ?
O5 Mn1 O3 75.43(9) . . ?
N1 Mn1 La1 126.34(8) . . ?
N1 Mn1 O1 82.57(10) . . ?
N1 Mn1 O3 129.06(10) . . ?
N1 Mn1 O5 143.35(11) . . ?
N2 Mn1 La1 129.56(8) . . ?
N2 Mn1 O1 149.84(10) . . ?
N2 Mn1 O3 83.63(10) . . ?
N2 Mn1 O5 122.74(10) . . ?
N2 Mn1 N1 90.01(11) . . ?
N3 Mn1 La1 126.80(7) . . ?
N3 Mn1 O1 127.14(10) . . ?
N3 Mn1 O3 139.64(10) . . ?
N3 Mn1 O5 81.60(9) . . ?
N3 Mn1 N1 88.30(11) . . ?
N3 Mn1 N2 81.51(11) . . ?
O8 S1 O7 112.96(16) . . ?
O9 S1 O7 114.23(16) . . ?
O9 S1 O8 117.32(17) . . ?
C32 S1 O7 101.38(15) . . ?
C32 S1 O8 104.68(17) . . ?
C32 S1 O9 103.89(17) . . ?
O10 S2 La1 53.98(12) . . ?
O11 S2 La1 55.85(13) . . ?
O11 S2 O10 109.49(18) . . ?
O12 S2 La1 136.09(15) . . ?
O12 S2 O10 117.8(2) . . ?
O12 S2 O11 115.79(18) . . ?
C33 S2 La1 120.67(13) . . ?
C33 S2 O10 103.12(19) . . ?
C33 S2 O11 105.6(2) . . ?
C33 S2 O12 103.22(19) . . ?
Mn1 O1 La1 96.76(9) . . ?
C12 O1 La1 129.5(2) . . ?
C12 O1 Mn1 133.6(2) . . ?
C11 O2 La1 117.57(18) . . ?
C13 O2 La1 125.3(2) . . ?
C13 O2 C11 117.0(3) . . ?
Mn1 O3 La1 93.67(9) . . ?
C20 O3 La1 126.3(2) . . ?
C20 O3 Mn1 127.2(2) . . ?
C19 O4 La1 120.2(2) . . ?
C21 O4 La1 123.9(2) . . ?
C21 O4 C19 115.7(3) . . ?
Mn1 O5 La1 94.47(8) . . ?
C28 O5 La1 132.1(2) . . ?
C28 O5 Mn1 127.6(2) . . ?
C27 O6 La1 117.28(19) . . ?
C29 O6 La1 127.0(2) . . ?
C29 O6 C27 115.6(3) . . ?
S1 O7 La1 167.34(16) . . ?
S2 O10 La1 101.03(15) . . ?
S2 O11 La1 98.82(16) . . ?
C3 N1 Mn1 114.4(2) . . ?
C6 N1 Mn1 128.8(2) . . ?
C6 N1 C3 116.7(3) . . ?
C4 N2 Mn1 116.5(2) . . ?
C14 N2 Mn1 127.5(2) . . ?
C14 N2 C4 115.3(3) . . ?
C5 N3 Mn1 114.6(2) . . ?
C22 N3 Mn1 125.4(2) . . ?
C22 N3 C5 116.9(3) . . ?
C30 N4 La1 167.6(3) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C3 C2 C1 106.3(3) . . ?
C4 C2 C1 106.5(3) . . ?
C4 C2 C3 111.6(3) . . ?
C5 C2 C1 106.1(3) . . ?
C5 C2 C3 113.7(3) . . ?
C5 C2 C4 112.0(3) . . ?
C2 C3 N1 115.2(3) . . ?
H3a C3 N1 108.5(2) . . ?
H3a C3 C2 108.5(2) . . ?
H3b C3 N1 108.5(2) . . ?
H3b C3 C2 108.5(2) . . ?
H3b C3 H3a 107.5 . . ?
C2 C4 N2 114.8(3) . . ?
H4a C4 N2 108.57(19) . . ?
H4a C4 C2 108.57(18) . . ?
H4b C4 N2 108.57(18) . . ?
H4b C4 C2 108.57(18) . . ?
H4b C4 H4a 107.5 . . ?
C2 C5 N3 114.4(3) . . ?
H5a C5 N3 108.7(2) . . ?
H5a C5 C2 108.7(2) . . ?
H5b C5 N3 108.65(19) . . ?
H5b C5 C2 108.65(18) . . ?
H5b C5 H5a 107.6 . . ?
H6 C6 N1 116.2(2) . . ?
C7 C6 N1 127.6(3) . . ?
C7 C6 H6 116.2(2) . . ?
C8 C7 C6 117.9(3) . . ?
C12 C7 C6 123.6(3) . . ?
C12 C7 C8 118.6(3) . . ?
H8 C8 C7 119.0(2) . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8 119.0(2) . . ?
H9 C9 C8 120.2(2) . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2(2) . . ?
H10 C10 C9 120.3(2) . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3(2) . . ?
C10 C11 O2 124.7(3) . . ?
C12 C11 O2 113.1(3) . . ?
C12 C11 C10 122.1(3) . . ?
C7 C12 O1 123.2(3) . . ?
C11 C12 O1 118.5(3) . . ?
C11 C12 C7 118.2(3) . . ?
H13a C13 O2 109.5 . . ?
H13b C13 O2 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 O2 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14 C14 N2 116.5(2) . . ?
C15 C14 N2 127.1(3) . . ?
C15 C14 H14 116.46(19) . . ?
C16 C15 C14 116.7(3) . . ?
C20 C15 C14 123.6(3) . . ?
C20 C15 C16 119.5(3) . . ?
H16 C16 C15 118.9(2) . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 H16 118.9(2) . . ?
H17 C17 C16 120.3(2) . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3(2) . . ?
H18 C18 C17 120.4(2) . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4(2) . . ?
C18 C19 O4 124.4(3) . . ?
C20 C19 O4 112.8(3) . . ?
C20 C19 C18 122.8(3) . . ?
C15 C20 O3 125.1(3) . . ?
C19 C20 O3 118.3(3) . . ?
C19 C20 C15 116.6(3) . . ?
H21a C21 O4 109.5 . . ?
H21b C21 O4 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 O4 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22 C22 N3 116.35(19) . . ?
C23 C22 N3 127.3(3) . . ?
C23 C22 H22 116.35(17) . . ?
C24 C23 C22 116.9(3) . . ?
C28 C23 C22 124.0(3) . . ?
C28 C23 C24 119.0(3) . . ?
H24 C24 C23 119.3(2) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3(2) . . ?
H25 C25 C24 119.9(2) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9(2) . . ?
H26 C26 C25 120.2(2) . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2(2) . . ?
C26 C27 O6 125.3(3) . . ?
C28 C27 O6 113.7(3) . . ?
C28 C27 C26 121.0(3) . . ?
C23 C28 O5 123.2(3) . . ?
C27 C28 O5 118.2(3) . . ?
C27 C28 C23 118.6(3) . . ?
H29a C29 O6 109.5 . . ?
H29b C29 O6 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 O6 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
C31 C30 N4 179.1(4) . . ?
H31a C31 C30 109.5 . . ?
H31b C31 C30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
F1 C32 S1 110.9(3) . . ?
F2 C32 S1 111.5(2) . . ?
F2 C32 F1 108.0(3) . . ?
F3 C32 S1 110.9(3) . . ?
F3 C32 F1 107.4(3) . . ?
F3 C32 F2 108.0(3) . . ?
F4 C33 S2 110.4(3) . . ?
F5 C33 S2 112.4(3) . . ?
F5 C33 F4 108.3(4) . . ?
F6 C33 S2 111.4(3) . . ?
F6 C33 F4 106.1(3) . . ?
F6 C33 F5 107.9(4) . . ?
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 Mn1 3.3979(5) . ?
La1 S2 3.3496(8) . ?
La1 O1 2.398(2) . ?
La1 O2 2.703(2) . ?
La1 O3 2.491(2) . ?
La1 O4 2.652(3) . ?
La1 O5 2.449(2) . ?
La1 O6 2.821(2) . ?
La1 O7 2.502(2) . ?
La1 O10 2.760(3) . ?
La1 O11 2.805(3) . ?
La1 N4 2.726(3) . ?
Mn1 O1 2.142(2) . ?
Mn1 O3 2.157(2) . ?
Mn1 O5 2.172(2) . ?
Mn1 N1 2.182(3) . ?
Mn1 N2 2.201(3) . ?
Mn1 N3 2.194(3) . ?
S1 O7 1.453(2) . ?
S1 O8 1.438(3) . ?
S1 O9 1.435(3) . ?
S1 C32 1.836(4) . ?
S2 O10 1.442(3) . ?
S2 O11 1.450(3) . ?
S2 O12 1.431(3) . ?
S2 C33 1.824(4) . ?
F1 C32 1.326(4) . ?
F2 C32 1.328(5) . ?
F3 C32 1.329(4) . ?
F4 C33 1.323(5) . ?
F5 C33 1.322(5) . ?
F6 C33 1.332(5) . ?
O1 C12 1.311(4) . ?
O2 C11 1.392(4) . ?
O2 C13 1.431(4) . ?
O3 C20 1.303(4) . ?
O4 C19 1.395(4) . ?
O4 C21 1.445(4) . ?
O5 C28 1.310(4) . ?
O6 C27 1.383(4) . ?
O6 C29 1.444(4) . ?
N1 C3 1.481(4) . ?
N1 C6 1.277(5) . ?
N2 C4 1.485(4) . ?
N2 C14 1.272(5) . ?
N3 C5 1.471(4) . ?
N3 C22 1.280(5) . ?
N4 C30 1.134(5) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C1 C2 1.547(4) . ?
C2 C3 1.534(5) . ?
C2 C4 1.535(5) . ?
C2 C5 1.529(5) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.459(5) . ?
C7 C8 1.408(5) . ?
C7 C12 1.411(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(5) . ?
C11 C12 1.416(5) . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.458(5) . ?
C15 C16 1.402(5) . ?
C15 C20 1.415(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C19 C20 1.416(5) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.447(5) . ?
C23 C24 1.407(4) . ?
C23 C28 1.412(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(5) . ?
C27 C28 1.420(5) . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C30 C31 1.455(5) . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C12 C7 -172.9(3) . . . . ?
La1 O1 C12 C11 7.0(3) . . . . ?
La1 O2 C11 C10 175.6(2) . . . . ?
La1 O2 C11 C12 -5.0(2) . . . . ?
La1 O3 C20 C15 -160.9(2) . . . . ?
La1 O3 C20 C19 17.4(3) . . . . ?
La1 O4 C19 C18 172.7(3) . . . . ?
La1 O4 C19 C20 -6.0(2) . . . . ?
La1 O5 C28 C23 174.5(3) . . . . ?
La1 O5 C28 C27 -3.2(3) . . . . ?
La1 O6 C27 C26 178.4(2) . . . . ?
La1 O6 C27 C28 -3.7(2) . . . . ?
La1 O7 S1 O8 78.1(8) . . . . ?
La1 O7 S1 O9 -59.3(8) . . . . ?
La1 O7 S1 C32 -170.4(8) . . . . ?
La1 O10 S2 O11 -6.5(2) . . . . ?
La1 O10 S2 O12 128.57(17) . . . . ?
La1 O10 S2 C33 -118.57(15) . . . . ?
La1 O11 S2 O10 6.39(19) . . . . ?
La1 O11 S2 O12 -129.73(18) . . . . ?
La1 O11 S2 C33 116.79(16) . . . . ?
Mn1 O1 C12 C7 1.9(3) . . . . ?
Mn1 O1 C12 C11 -178.2(3) . . . . ?
Mn1 O3 C20 C15 -29.8(3) . . . . ?
Mn1 O3 C20 C19 148.6(3) . . . . ?
Mn1 O5 C28 C23 28.7(3) . . . . ?
Mn1 O5 C28 C27 -149.1(3) . . . . ?
Mn1 N1 C3 C2 -26.5(3) . . . . ?
Mn1 N1 C6 C7 -6.6(4) . . . . ?
Mn1 N2 C4 C2 -12.5(2) . . . . ?
Mn1 N2 C14 C15 3.3(3) . . . . ?
Mn1 N3 C5 C2 -28.6(2) . . . . ?
Mn1 N3 C22 C23 -20.2(3) . . . . ?
O1 C12 C7 C6 3.0(4) . . . . ?
O1 C12 C7 C8 -178.0(3) . . . . ?
O1 C12 C11 O2 -0.3(3) . . . . ?
O1 C12 C11 C10 179.1(3) . . . . ?
O2 C11 C10 C9 178.6(3) . . . . ?
O2 C11 C12 C7 179.7(3) . . . . ?
O3 C20 C15 C14 11.1(4) . . . . ?
O3 C20 C15 C16 -174.8(4) . . . . ?
O3 C20 C19 O4 -6.1(3) . . . . ?
O3 C20 C19 C18 175.1(3) . . . . ?
O4 C19 C18 C17 -176.6(4) . . . . ?
O4 C19 C20 C15 172.4(3) . . . . ?
O5 C28 C23 C22 -3.3(4) . . . . ?
O5 C28 C23 C24 178.2(3) . . . . ?
O5 C28 C27 O6 4.4(3) . . . . ?
O5 C28 C27 C26 -177.7(3) . . . . ?
O6 C27 C26 C25 175.9(4) . . . . ?
O6 C27 C28 C23 -173.5(3) . . . . ?
N1 C3 C2 C1 -161.7(3) . . . . ?
N1 C3 C2 C4 82.5(4) . . . . ?
N1 C3 C2 C5 -45.3(4) . . . . ?
N1 C6 C7 C8 -179.4(4) . . . . ?
N1 C6 C7 C12 -0.4(5) . . . . ?
N2 C4 C2 C1 -172.0(3) . . . . ?
N2 C4 C2 C3 -56.3(3) . . . . ?
N2 C4 C2 C5 72.4(3) . . . . ?
N2 C14 C15 C16 -171.3(4) . . . . ?
N2 C14 C15 C20 3.0(4) . . . . ?
N3 C5 C2 C1 -163.2(3) . . . . ?
N3 C5 C2 C3 80.3(4) . . . . ?
N3 C5 C2 C4 -47.4(3) . . . . ?
N3 C22 C23 C24 177.9(4) . . . . ?
N3 C22 C23 C28 -0.6(4) . . . . ?
C6 C7 C8 C9 177.4(3) . . . . ?
C6 C7 C12 C11 -176.9(3) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C7 C12 C11 C10 -0.9(4) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C14 C15 C16 C17 171.2(4) . . . . ?
C14 C15 C20 C19 -167.3(3) . . . . ?
C15 C16 C17 C18 -1.3(5) . . . . ?
C15 C20 C19 C18 -6.4(4) . . . . ?
C16 C17 C18 C19 2.0(5) . . . . ?
C17 C18 C19 C20 2.0(5) . . . . ?
C22 C23 C24 C25 -177.6(3) . . . . ?
C22 C23 C28 C27 174.4(3) . . . . ?
C23 C24 C25 C26 1.8(4) . . . . ?
C23 C28 C27 C26 4.5(4) . . . . ?
C24 C25 C26 C27 -1.4(4) . . . . ?
C25 C26 C27 C28 -1.8(4) . . . . ?
