#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:03:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179522 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/19/4341970.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_4341970
loop_
_publ_author_name
'Lin, Po-Heng'
'Takase, Michael K.'
'Agapie, Theodor'
_publ_section_title
;
 Investigations of the Effect of the Non-Manganese Metal in
 Heterometallic-Oxido Cluster Models of the Oxygen Evolving Complex of
 Photosystem II: Lanthanides as Substitutes for Calcium.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              59
_journal_page_last               64
_journal_paper_doi               10.1021/ic5015219
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C76 H76 F3 La Mn3 N10 O20 S'
_chemical_formula_weight         1842.25
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.3292(5)
_cell_length_b                   14.3292(5)
_cell_length_c                   67.288(3)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.20
_cell_measurement_theta_min      2.84
_cell_volume                     11965.0(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 v2014.5-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       134
_diffrn_reflns_limit_l_min       -134
_diffrn_reflns_number            319685
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.320
_diffrn_reflns_theta_min         2.039
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.6839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5622
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.370
_refine_diff_density_max         2.875
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         22322
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0487P)²+33.7313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20087
_reflns_number_total             22322
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5015219_si_001.cif
_cod_data_source_block           phl002_sq
_cod_depositor_comments
'Adding full bibliography for 4341969--4341973.cif.'
_cod_original_cell_volume        11965.0(10)
_cod_database_code               4341970
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.687
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.45738(7) 0.73706(7) 0.27353(2) 0.01221(12) Uani 1 1 d . . . . .
O4 O 0.3333 0.6667 0.24441(2) 0.01045(17) Uani 1 3 d S T P . .
C1 C 0.32710(10) 0.76136(9) 0.20135(2) 0.01252(15) Uani 1 1 d . . . . .
C2 C 0.42689(10) 0.76684(10) 0.20124(2) 0.01339(16) Uani 1 1 d . . . . .
H2 H 0.4909 0.8352 0.2011 0.016 Uiso 1 1 calc R U . . .
La1 La 0.3333 0.6667 0.30408(2) 0.01272(2) Uani 1 3 d S T P . .
Mn1 Mn 0.38776(2) 0.79775(2) 0.25890(2) 0.01055(3) Uani 1 1 d . . . . .
O11 O 0.32927(7) 0.85376(7) 0.24095(2) 0.01305(12) Uani 1 1 d . . . . .
C11 C 0.39842(10) 0.95102(9) 0.23130(2) 0.01321(15) Uani 1 1 d . . . . .
C12 C 0.35245(12) 0.94850(11) 0.21038(2) 0.01643(18) Uani 1 1 d . . . . .
C13 C 0.3417(2) 1.03538(17) 0.20396(3) 0.0352(5) Uani 1 1 d . . . . .
H13 H 0.3670 1.0970 0.2123 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2949(3) 1.0346(2) 0.18576(3) 0.0463(8) Uani 1 1 d . . . . .
H14 H 0.2901 1.0955 0.1817 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2554(2) 0.94416(19) 0.17367(3) 0.0326(4) Uani 1 1 d . . . . .
H15 H 0.2208 0.9412 0.1615 0.039 Uiso 1 1 calc R U . . .
C16 C 0.26726(14) 0.85814(13) 0.17972(2) 0.0207(2) Uani 1 1 d . . . . .
H16 H 0.2410 0.7967 0.1714 0.025 Uiso 1 1 calc R U . . .
C17 C 0.31670(11) 0.85855(10) 0.19774(2) 0.01423(16) Uani 1 1 d . . . . .
C41 C 0.50971(10) 0.96215(9) 0.23001(2) 0.01354(16) Uani 1 1 d . . . . .
C42 C 0.59260(12) 1.03391(11) 0.21769(2) 0.0177(2) Uani 1 1 d . . . . .
H42 H 0.5833 1.0824 0.2094 0.021 Uiso 1 1 calc R U . . .
C43 C 0.68902(12) 1.03326(12) 0.21773(3) 0.0211(2) Uani 1 1 d . . . . .
H43 H 0.7460 1.0799 0.2091 0.025 Uiso 1 1 calc R U . . .
C44 C 0.70169(11) 0.96370(12) 0.23047(3) 0.0212(2) Uani 1 1 d . . . . .
H44 H 0.7675 0.9629 0.2308 0.025 Uiso 1 1 calc R U . . .
C45 C 0.61652(10) 0.89586(10) 0.24261(2) 0.01612(18) Uani 1 1 d . . . . .
H45 H 0.6251 0.8496 0.2516 0.019 Uiso 1 1 calc R U . . .
N1 N 0.52199(9) 0.89404(9) 0.24196(2) 0.01336(14) Uani 1 1 d . . . . .
C46 C 0.40405(10) 1.04596(9) 0.24313(2) 0.01334(16) Uani 1 1 d . . . . .
C47 C 0.31203(11) 1.03138(11) 0.25289(2) 0.0183(2) Uani 1 1 d . . . . .
H47 H 0.2491 0.9622 0.2533 0.022 Uiso 1 1 calc R U . . .
C48 C 0.31341(13) 1.11901(12) 0.26193(3) 0.0210(2) Uani 1 1 d . . . . .
H48 H 0.2514 1.1111 0.2686 0.025 Uiso 1 1 calc R U . . .
C49 C 0.40710(12) 1.21851(12) 0.26103(3) 0.0214(2) Uani 1 1 d . . . . .
H49 H 0.4113 1.2801 0.2672 0.026 Uiso 1 1 calc R U . . .
C50 C 0.49410(13) 1.22523(12) 0.25086(4) 0.0287(4) Uani 1 1 d . . . . .
H50 H 0.5580 1.2935 0.2501 0.034 Uiso 1 1 calc R U . . .
N4 N 0.49386(11) 1.14116(10) 0.24201(3) 0.0246(3) Uani 1 1 d . . . . .
O14 O 0.44548(9) 0.93002(8) 0.27436(2) 0.01622(15) Uani 1 1 d . . . . .
C71 C 0.44969(11) 0.94213(11) 0.29306(2) 0.01583(18) Uani 1 1 d . . . . .
C72 C 0.49606(18) 1.05744(14) 0.29997(3) 0.0268(3) Uani 1 1 d . . . . .
H72A H 0.4951 1.0594 0.3145 0.040 Uiso 1 1 calc R U . . .
H72B H 0.4527 1.0871 0.2946 0.040 Uiso 1 1 calc R U . . .
H72C H 0.5704 1.1005 0.2952 0.040 Uiso 1 1 calc R U . . .
O15 O 0.42007(10) 0.86859(9) 0.30546(2) 0.01964(18) Uani 1 1 d . . . . .
O21 O 0.47625(13) 0.75110(12) 0.33143(2) 0.0288(3) Uani 1 1 d D . . . .
C80 C 0.51354(17) 0.70778(15) 0.34228(3) 0.0255(3) Uani 1 1 d D . . . .
H80 H 0.4919 0.6344 0.3398 0.031 Uiso 1 1 calc R U . . .
N8 N 0.58134(11) 0.75694(13) 0.35701(2) 0.0214(2) Uani 1 1 d D . . . .
C81 C 0.6134(2) 0.86671(17) 0.36225(3) 0.0337(4) Uani 1 1 d D . . . .
H81A H 0.6014 0.9023 0.3509 0.050 Uiso 1 1 calc R U . . .
H81B H 0.6900 0.9055 0.3658 0.050 Uiso 1 1 calc R U . . .
H81C H 0.5707 0.8668 0.3736 0.050 Uiso 1 1 calc R U . . .
C82 C 0.62187(17) 0.7023(2) 0.36943(3) 0.0305(4) Uani 1 1 d D . . . .
H82A H 0.5981 0.6303 0.3641 0.046 Uiso 1 1 calc R U . . .
H82B H 0.5941 0.6959 0.3830 0.046 Uiso 1 1 calc R U . . .
H82C H 0.7008 0.7439 0.3697 0.046 Uiso 1 1 calc R U . . .
O1T O 0.06962(13) 0.11275(12) 0.26611(3) 0.0336(3) Uani 1 1 d . . . . .
S1T S 0.0000 0.0000 0.26137(2) 0.02442(12) Uani 1 3 d S T P . .
C1T C 0.0000 0.0000 0.23431(6) 0.0272(5) Uani 1 3 d S T P . .
F1T F 0.09647(11) 0.02433(12) 0.22695(3) 0.0360(3) Uani 1 1 d . . . . .
O1S O 0.6958(15) 0.2255(6) 0.1859(2) 0.138(6) Uani 0.3333 1 d D U P A -1
C11S C 0.7108(7) 0.3100(6) 0.19278(11) 0.0416(14) Uani 0.3333 1 d D U P A -1
H11S H 0.7258 0.3277 0.2065 0.050 Uiso 0.3333 1 calc R U P A -1
N1S N 0.7045(12) 0.3793(7) 0.17905(13) 0.076(3) Uani 0.3333 1 d D U P A -1
C12S C 0.690(3) 0.353(2) 0.15785(13) 0.090(8) Uani 0.3333 1 d D U P A -1
H12A H 0.7591 0.3675 0.1521 0.135 Uiso 0.3333 1 calc R U P A -1
H12B H 0.6647 0.3962 0.1511 0.135 Uiso 0.3333 1 calc R U P A -1
H12C H 0.6371 0.2760 0.1562 0.135 Uiso 0.3333 1 calc R U P A -1
C13S C 0.7044(10) 0.4756(9) 0.1856(2) 0.061(2) Uani 0.3333 1 d D U P A -1
H13A H 0.6974 0.4745 0.2001 0.091 Uiso 0.3333 1 calc R U P A -1
H13B H 0.6436 0.4782 0.1795 0.091 Uiso 0.3333 1 calc R U P A -1
H13C H 0.7720 0.5394 0.1816 0.091 Uiso 0.3333 1 calc R U P A -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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
Mn1 O1 Mn1 98.31(4) 3_565 .
Mn1 O1 La1 101.46(4) 3_565 .
Mn1 O1 La1 100.15(4) . .
Mn1 O4 Mn1 96.11(5) . 2_665
Mn1 O4 Mn1 96.11(5) . 3_565
Mn1 O4 Mn1 96.11(5) 2_665 3_565
C2 C1 C2 119.06(13) . 2_665
C2 C1 C17 121.69(11) . .
C2 C1 C17 118.24(11) 2_665 .
C1 C2 C1 120.94(13) . 3_565
C1 C2 H2 119.5 . .
C1 C2 H2 119.5 3_565 .
O15 La1 O15 119.864(3) 2_665 .
O15 La1 O15 119.865(3) 2_665 3_565
O15 La1 O15 119.866(3) . 3_565
O15 La1 O21 67.16(4) 2_665 2_665
O15 La1 O21 68.89(4) . 2_665
O15 La1 O21 131.97(5) 3_565 2_665
O15 La1 O21 68.90(4) 2_665 3_565
O15 La1 O21 131.97(5) . 3_565
O15 La1 O21 67.16(4) 3_565 3_565
O21 La1 O21 74.12(6) 2_665 3_565
O15 La1 O21 131.97(5) 2_665 .
O15 La1 O21 67.16(4) . .
O15 La1 O21 68.90(4) 3_565 .
O21 La1 O21 74.12(6) 2_665 .
O21 La1 O21 74.12(6) 3_565 .
O15 La1 O1 129.02(3) 2_665 .
O15 La1 O1 74.41(3) . .
O15 La1 O1 74.20(3) 3_565 .
O21 La1 O1 142.44(4) 2_665 .
O21 La1 O1 140.66(4) 3_565 .
O21 La1 O1 99.00(4) . .
O15 La1 O1 74.40(3) 2_665 2_665
O15 La1 O1 74.20(3) . 2_665
O15 La1 O1 129.02(3) 3_565 2_665
O21 La1 O1 99.00(4) 2_665 2_665
O21 La1 O1 142.45(4) 3_565 2_665
O21 La1 O1 140.66(4) . 2_665
O1 La1 O1 62.68(3) . 2_665
O15 La1 O1 74.20(3) 2_665 3_565
O15 La1 O1 129.03(3) . 3_565
O15 La1 O1 74.40(3) 3_565 3_565
O21 La1 O1 140.66(4) 2_665 3_565
O21 La1 O1 99.00(4) 3_565 3_565
O21 La1 O1 142.44(4) . 3_565
O1 La1 O1 62.68(3) . 3_565
O1 La1 O1 62.68(3) 2_665 3_565
O15 La1 Mn1 63.85(2) 2_665 2_665
O15 La1 Mn1 106.01(3) . 2_665
O15 La1 Mn1 105.21(3) 3_565 2_665
O21 La1 Mn1 117.76(4) 2_665 2_665
O21 La1 Mn1 118.02(4) 3_565 2_665
O21 La1 Mn1 164.17(4) . 2_665
O1 La1 Mn1 65.17(2) . 2_665
O1 La1 Mn1 32.70(2) 2_665 2_665
O1 La1 Mn1 31.65(2) 3_565 2_665
O15 La1 Mn1 106.01(3) 2_665 3_565
O15 La1 Mn1 105.21(3) . 3_565
O15 La1 Mn1 63.85(2) 3_565 3_565
O21 La1 Mn1 164.17(4) 2_665 3_565
O21 La1 Mn1 117.76(4) 3_565 3_565
O21 La1 Mn1 118.02(4) . 3_565
O1 La1 Mn1 31.65(2) . 3_565
O1 La1 Mn1 65.17(2) 2_665 3_565
O1 La1 Mn1 32.70(2) 3_565 3_565
Mn1 La1 Mn1 48.424(5) 2_665 3_565
O15 La1 Mn1 105.21(3) 2_665 .
O15 La1 Mn1 63.86(2) . .
O15 La1 Mn1 106.01(3) 3_565 .
O21 La1 Mn1 118.02(4) 2_665 .
O21 La1 Mn1 164.16(4) 3_565 .
O21 La1 Mn1 117.76(4) . .
O1 La1 Mn1 32.70(2) . .
O1 La1 Mn1 31.65(2) 2_665 .
O1 La1 Mn1 65.17(2) 3_565 .
Mn1 La1 Mn1 48.423(5) 2_665 .
Mn1 La1 Mn1 48.423(5) 3_565 .
O1 Mn1 O11 95.46(4) 2_665 .
O1 Mn1 O1 91.22(6) 2_665 .
O11 Mn1 O1 170.86(4) . .
O1 Mn1 O4 83.35(4) 2_665 .
O11 Mn1 O4 92.43(4) . .
O1 Mn1 O4 82.13(4) . .
O1 Mn1 O14 96.46(4) 2_665 .
O11 Mn1 O14 89.46(4) . .
O1 Mn1 O14 95.99(4) . .
O4 Mn1 O14 178.11(4) . .
O1 Mn1 N1 174.63(4) 2_665 .
O11 Mn1 N1 79.83(4) . .
O1 Mn1 N1 93.75(4) . .
O4 Mn1 N1 99.33(4) . .
O14 Mn1 N1 81.01(5) . .
O1 Mn1 Mn1 88.03(3) 2_665 3_565
O11 Mn1 Mn1 133.62(3) . 3_565
O1 Mn1 Mn1 40.23(3) . 3_565
O4 Mn1 Mn1 41.95(2) . 3_565
O14 Mn1 Mn1 136.19(3) . 3_565
N1 Mn1 Mn1 97.07(3) . 3_565
O1 Mn1 Mn1 41.45(3) 2_665 2_665
O11 Mn1 Mn1 93.71(3) . 2_665
O1 Mn1 Mn1 87.16(3) . 2_665
O4 Mn1 Mn1 41.95(2) . 2_665
O14 Mn1 Mn1 137.91(3) . 2_665
N1 Mn1 Mn1 140.82(3) . 2_665
Mn1 Mn1 Mn1 60.0 3_565 2_665
O1 Mn1 La1 46.89(3) 2_665 .
O11 Mn1 La1 140.96(3) . .
O1 Mn1 La1 47.15(3) . .
O4 Mn1 La1 92.55(4) . .
O14 Mn1 La1 85.97(3) . .
N1 Mn1 La1 137.11(3) . .
Mn1 Mn1 La1 65.786(3) 3_565 .
Mn1 Mn1 La1 65.786(3) 2_665 .
C11 O11 Mn1 118.79(8) . .
O11 C11 C41 108.24(10) . .
O11 C11 C46 109.69(10) . .
C41 C11 C46 110.27(10) . .
O11 C11 C12 108.49(10) . .
C41 C11 C12 111.21(11) . .
C46 C11 C12 108.90(10) . .
C13 C12 C17 118.46(13) . .
C13 C12 C11 119.74(13) . .
C17 C12 C11 121.76(11) . .
C14 C13 C12 122.11(17) . .
C14 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C15 C14 C13 119.52(17) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C16 C15 C14 118.89(16) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C15 C16 C17 122.42(15) . .
C15 C16 H16 118.8 . .
C17 C16 H16 118.8 . .
C16 C17 C12 118.51(12) . .
C16 C17 C1 114.98(12) . .
C12 C17 C1 126.50(11) . .
N1 C41 C42 121.38(12) . .
N1 C41 C11 113.61(10) . .
C42 C41 C11 125.01(12) . .
C43 C42 C41 118.64(13) . .
C43 C42 H42 120.7 . .
C41 C42 H42 120.7 . .
C42 C43 C44 119.53(13) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
C45 C44 C43 118.75(13) . .
C45 C44 H44 120.6 . .
C43 C44 H44 120.6 . .
N1 C45 C44 121.42(13) . .
N1 C45 H45 119.3 . .
C44 C45 H45 119.3 . .
C45 N1 C41 120.21(12) . .
C45 N1 Mn1 126.14(9) . .
C41 N1 Mn1 113.60(8) . .
N4 C46 C47 122.62(12) . .
N4 C46 C11 118.19(12) . .
C47 C46 C11 118.88(11) . .
C48 C47 C46 119.18(13) . .
C48 C47 H47 120.4 . .
C46 C47 H47 120.4 . .
C47 C48 C49 118.67(14) . .
C47 C48 H48 120.7 . .
C49 C48 H48 120.7 . .
C50 C49 C48 117.95(13) . .
C50 C49 H49 121.0 . .
C48 C49 H49 121.0 . .
N4 C50 C49 124.02(14) . .
N4 C50 H50 118.0 . .
C49 C50 H50 118.0 . .
C46 N4 C50 117.54(14) . .
C71 O14 Mn1 129.16(9) . .
O15 C71 O14 125.37(13) . .
O15 C71 C72 119.83(13) . .
O14 C71 C72 114.80(13) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 O15 La1 135.59(9) . .
C80 O21 La1 129.01(12) . .
O21 C80 N8 124.22(17) . .
O21 C80 H80 117.9 . .
N8 C80 H80 117.9 . .
C80 N8 C81 120.90(16) . .
C80 N8 C82 122.15(17) . .
C81 N8 C82 116.84(16) . .
N8 C81 H81A 109.5 . .
N8 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
N8 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
N8 C82 H82A 109.5 . .
N8 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
N8 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
O1T S1T O1T 115.28(6) 2 3
O1T S1T O1T 115.28(6) 2 .
O1T S1T O1T 115.28(6) 3 .
O1T S1T C1T 102.74(9) 2 .
O1T S1T C1T 102.74(9) 3 .
O1T S1T C1T 102.75(9) . .
F1T C1T F1T 107.17(19) 2 3
F1T C1T F1T 107.16(19) 2 .
F1T C1T F1T 107.16(19) 3 .
F1T C1T S1T 111.69(17) 2 .
F1T C1T S1T 111.69(17) 3 .
F1T C1T S1T 111.69(17) . .
O1S C11S N1S 114.8(10) . .
O1S C11S H11S 122.6 . .
N1S C11S H11S 122.6 . .
C11S N1S C13S 120.7(9) . .
C11S N1S C12S 120.7(13) . .
C13S N1S C12S 118.5(15) . .
N1S C12S H12A 109.5 . .
N1S C12S H12B 109.5 . .
H12A C12S H12B 109.5 . .
N1S C12S H12C 109.5 . .
H12A C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
N1S C13S H13A 109.5 . .
N1S C13S H13B 109.5 . .
H13A C13S H13B 109.5 . .
N1S C13S H13C 109.5 . .
H13A C13S H13C 109.5 . .
H13B C13S H13C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Mn1 1.8479(9) 3_565
O1 Mn1 1.8942(9) .
O1 La1 2.5708(9) .
O4 Mn1 1.9031(7) .
O4 Mn1 1.9032(7) 2_665
O4 Mn1 1.9032(7) 3_565
C1 C2 1.3924(16) .
C1 C2 1.4018(16) 2_665
C1 C17 1.4927(17) .
C2 C1 1.4017(16) 3_565
C2 H2 0.9500 .
La1 O15 2.5157(11) 2_665
La1 O15 2.5158(11) .
La1 O15 2.5157(11) 3_565
La1 O21 2.5625(12) 2_665
La1 O21 2.5625(12) 3_565
La1 O21 2.5625(13) .
La1 O1 2.5709(9) 2_665
La1 O1 2.5710(9) 3_565
La1 Mn1 3.451(2) 2_665
La1 Mn1 3.451(2) 3_565
La1 Mn1 3.451(2) .
Mn1 O1 1.8479(9) 2_665
Mn1 O11 1.8650(9) .
Mn1 O14 1.9469(10) .
Mn1 N1 2.0612(11) .
Mn1 Mn1 2.8310(3) 3_565
Mn1 Mn1 2.8310(3) 2_665
O11 C11 1.4018(15) .
C11 C41 1.5236(17) .
C11 C46 1.5431(17) .
C11 C12 1.5466(18) .
C12 C13 1.397(2) .
C12 C17 1.4097(19) .
C13 C14 1.393(3) .
C13 H13 0.9500 .
C14 C15 1.389(3) .
C14 H14 0.9500 .
C15 C16 1.387(2) .
C15 H15 0.9500 .
C16 C17 1.4029(19) .
C16 H16 0.9500 .
C41 N1 1.3426(16) .
C41 C42 1.3906(18) .
C42 C43 1.386(2) .
C42 H42 0.9500 .
C43 C44 1.394(2) .
C43 H43 0.9500 .
C44 C45 1.384(2) .
C44 H44 0.9500 .
C45 N1 1.3424(17) .
C45 H45 0.9500 .
C46 N4 1.3293(18) .
C46 C47 1.3922(18) .
C47 C48 1.387(2) .
C47 H47 0.9500 .
C48 C49 1.387(2) .
C48 H48 0.9500 .
C49 C50 1.383(2) .
C49 H49 0.9500 .
C50 N4 1.343(2) .
C50 H50 0.9500 .
O14 C71 1.2675(17) .
C71 O15 1.2410(18) .
C71 C72 1.513(2) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
O21 C80 1.239(2) .
C80 N8 1.319(2) .
C80 H80 0.9500 .
N8 C81 1.444(3) .
N8 C82 1.450(2) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
O1T S1T 1.4477(14) .
S1T O1T 1.4476(15) 2
S1T O1T 1.4476(14) 3
S1T C1T 1.821(4) .
C1T F1T 1.340(2) 2
C1T F1T 1.340(2) 3
C1T F1T 1.340(2) .
O1S C11S 1.210(10) .
C11S N1S 1.392(12) .
C11S H11S 0.9500 .
N1S C13S 1.449(11) .
N1S C12S 1.465(11) .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
C13S H13A 0.9800 .
C13S H13B 0.9800 .
C13S H13C 0.9800 .
