#------------------------------------------------------------------------------
#$Date: 2020-12-09 04:29:41 +0100 (Wed 09 de Dec de 2020) $
#$Revision: 259706 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/59/7705916.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_7705916
loop_
_publ_author_name
'Kadilenko, E. M.'
'Gritsan, N. P.'
'Tretyakov, E. V.'
'Fokin, S. V.'
'Romanenko, G. V.'
'Bogomyakov, A. S.'
'Gorbunov, D. E.'
'Schollmeyer, D.'
'Baumgarten, M.'
'Ovcharenko, V. I.'
_publ_section_title
;
 A black-box approach to the construction of metal-radical multispin
 systems and analysis of their magnetic properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16916
_journal_page_last               16927
_journal_paper_doi               10.1039/d0dt03184d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C51 H60 F18 Mn2 N10 O16'
_chemical_formula_weight         1520.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.112(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1606(5)
_cell_length_b                   17.1459(6)
_cell_length_c                   30.5349(12)
_cell_measurement_reflns_used    4226
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      60.03
_cell_measurement_theta_min      4.31
_cell_volume                     6761.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.896
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18103
_diffrn_reflns_point_group_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        64.922
_diffrn_reflns_theta_max         64.922
_diffrn_reflns_theta_min         2.950
_exptl_absorpt_coefficient_mu    4.105
_exptl_absorpt_correction_T_max  0.4221
_exptl_absorpt_correction_T_min  0.2537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1084P)²+1.8865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4023
_reflns_number_total             5157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03184d2.cif
_cod_data_source_block           394as
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7705916
_shelx_shelxl_version_number     2018/3
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_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
Mn Mn 0.41898(4) 0.01479(3) 0.89552(2) 0.0515(2) Uani 1 1 d . . . . .
O1 O 0.3696(2) -0.04115(17) 0.83353(9) 0.0746(8) Uani 1 1 d . . . . .
C1 C 0.3306(8) -0.0730(5) 0.7580(2) 0.138(3) Uani 1 1 d . . . . .
F1 F 0.253(2) -0.1252(11) 0.7674(5) 0.225(12) Uani 0.5 1 d . . P A 1
F2 F 0.2914(11) -0.0534(8) 0.7225(3) 0.126(4) Uani 0.5 1 d . . P A 1
F3 F 0.413(2) -0.1141(14) 0.7590(7) 0.247(14) Uani 0.5 1 d . . P A 1
F1A F 0.2388(17) -0.077(2) 0.7445(11) 0.32(2) Uani 0.5 1 d . . P A 2
F2A F 0.376(2) -0.0408(10) 0.7201(4) 0.241(10) Uani 0.5 1 d . . P A 2
F3A F 0.3760(14) -0.1350(8) 0.7663(5) 0.120(5) Uani 0.5 1 d . . P A 2
C2 C 0.3532(4) -0.0112(3) 0.79533(14) 0.0885(16) Uani 1 1 d . . . . .
C3 C 0.3493(5) 0.0655(3) 0.78415(15) 0.113(2) Uani 1 1 d . . . . .
H3A H 0.339052 0.079307 0.754169 0.136 Uiso 1 1 calc R U . . .
C4 C 0.3601(5) 0.1240(3) 0.81624(14) 0.0931(16) Uani 1 1 d . . . . .
C5 C 0.3520(12) 0.2081(5) 0.7994(2) 0.144(4) Uani 1 1 d . . . . .
F4 F 0.2503(18) 0.2392(11) 0.8068(4) 0.145(7) Uani 0.5 1 d . . P B 1
F5 F 0.3261(18) 0.2110(12) 0.7556(5) 0.184(10) Uani 0.5 1 d . . P B 1
F6 F 0.438(3) 0.2505(17) 0.8178(11) 0.209(12) Uani 0.5 1 d . . P B 1
F4A F 0.285(3) 0.2416(13) 0.8016(7) 0.195(11) Uani 0.5 1 d . . P B 2
F5A F 0.396(2) 0.2233(15) 0.7637(7) 0.212(13) Uani 0.5 1 d . . P B 2
F6A F 0.411(3) 0.2534(12) 0.8289(10) 0.150(7) Uani 0.5 1 d . . P B 2
O2 O 0.3718(3) 0.11747(16) 0.85684(9) 0.0881(10) Uani 1 1 d . . . . .
O11 O 0.5741(2) 0.04524(16) 0.89028(9) 0.0709(7) Uani 1 1 d . . . . .
O12 O 0.6113(3) 0.15925(17) 0.92462(11) 0.0881(10) Uani 1 1 d . . . . .
C11 C 0.6214(4) 0.1074(3) 0.89808(14) 0.0730(12) Uani 1 1 d . . . . .
C12 C 0.7028(7) 0.1227(4) 0.8690(3) 0.113(2) Uani 1 1 d . . . . .
F13 F 0.716(2) 0.0700(12) 0.8426(8) 0.204(13) Uani 0.5 1 d . . P C 1
F14 F 0.7685(19) 0.1567(18) 0.8837(9) 0.264(14) Uani 0.5 1 d . . P C 1
F15 F 0.6569(17) 0.1442(14) 0.8282(5) 0.192(8) Uani 0.5 1 d . . P C 1
F13A F 0.7579(12) 0.0612(10) 0.8648(6) 0.135(7) Uani 0.5 1 d . . P C 2
F14A F 0.7916(10) 0.1668(8) 0.8960(6) 0.132(4) Uani 0.5 1 d . . P C 2
F15A F 0.6743(15) 0.1842(8) 0.8454(5) 0.150(6) Uani 0.5 1 d . . P C 2
N2R N 0.2769(2) -0.01547(18) 0.92708(10) 0.0610(8) Uani 1 1 d . . . . .
C3R C 0.2056(14) -0.0778(13) 0.9183(11) 0.070(6) Uani 0.5 1 d D . P D 1
C4R C 0.1392(11) -0.0758(12) 0.8724(5) 0.112(4) Uani 0.5 1 d . . P D 1
H4RA H 0.092922 -0.119632 0.868672 0.168 Uiso 0.5 1 calc R U P D 1
H4RB H 0.099881 -0.028358 0.868622 0.168 Uiso 0.5 1 calc R U P D 1
H4RC H 0.182543 -0.078274 0.850428 0.168 Uiso 0.5 1 calc R U P D 1
C5R C 0.2575(8) -0.1589(5) 0.9268(5) 0.098(4) Uani 0.5 1 d D . P D 1
H5RA H 0.205744 -0.198838 0.920293 0.148 Uiso 0.5 1 calc R U P D 1
H5RB H 0.307366 -0.165333 0.907883 0.148 Uiso 0.5 1 calc R U P D 1
H5RC H 0.291676 -0.162652 0.957467 0.148 Uiso 0.5 1 calc R U P D 1
C6R C 0.1323(8) -0.0663(7) 0.9556(5) 0.070(3) Uani 0.5 1 d . . P D 1
C7R C 0.0482(7) -0.0043(7) 0.9398(5) 0.098(3) Uani 0.5 1 d . . P D 1
H7RA H 0.077360 0.037623 0.925430 0.147 Uiso 0.5 1 calc R U P D 1
H7RB H -0.007743 -0.027565 0.919089 0.147 Uiso 0.5 1 calc R U P D 1
H7RC H 0.022756 0.015507 0.965033 0.147 Uiso 0.5 1 calc R U P D 1
C8R C 0.067(3) -0.122(2) 0.9758(15) 0.166(14) Uani 0.5 1 d . . P D 1
H8RA H 0.107838 -0.166040 0.987845 0.249 Uiso 0.5 1 calc R U P D 1
H8RB H 0.040480 -0.096253 0.999241 0.249 Uiso 0.5 1 calc R U P D 1
H8RC H 0.009982 -0.139325 0.953297 0.249 Uiso 0.5 1 calc R U P D 1
C3RA C 0.1746(16) -0.0707(12) 0.9175(12) 0.072(6) Uani 0.5 1 d . . P D 2
C4RA C 0.1963(16) -0.1279(9) 0.8813(5) 0.132(6) Uani 0.5 1 d . . P D 2
H4RD H 0.194310 -0.100228 0.853865 0.198 Uiso 0.5 1 calc R U P D 2
H4RE H 0.263420 -0.150917 0.890773 0.198 Uiso 0.5 1 calc R U P D 2
H4RF H 0.144561 -0.168115 0.876936 0.198 Uiso 0.5 1 calc R U P D 2
C5RA C 0.0900(11) -0.0143(10) 0.8929(7) 0.165(8) Uani 0.5 1 d . . P D 2
H5RD H 0.104174 -0.001809 0.864015 0.248 Uiso 0.5 1 calc R U P D 2
H5RE H 0.023366 -0.038861 0.889475 0.248 Uiso 0.5 1 calc R U P D 2
H5RF H 0.090096 0.032695 0.910016 0.248 Uiso 0.5 1 calc R U P D 2
C6RA C 0.1738(9) -0.0994(8) 0.9612(5) 0.080(3) Uani 0.5 1 d . . P D 2
C7RA C 0.095(2) -0.1329(13) 0.9750(10) 0.110(9) Uani 0.5 1 d . . P D 2
H7RD H 0.115508 -0.146642 1.005924 0.165 Uiso 0.5 1 calc R U P D 2
H7RE H 0.037863 -0.097342 0.971348 0.165 Uiso 0.5 1 calc R U P D 2
H7RF H 0.075159 -0.179087 0.957709 0.165 Uiso 0.5 1 calc R U P D 2
C8RA C 0.2379(10) -0.1718(6) 0.9748(4) 0.103(3) Uani 0.5 1 d . . P D 2
H8RD H 0.232369 -0.186410 1.004614 0.154 Uiso 0.5 1 calc R U P D 2
H8RE H 0.213055 -0.213584 0.954675 0.154 Uiso 0.5 1 calc R U P D 2
H8RF H 0.309073 -0.161269 0.973781 0.154 Uiso 0.5 1 calc R U P D 2
N9R N 0.2200(3) -0.0300(2) 0.99031(11) 0.0655(9) Uani 1 1 d . . . . .
O10R O 0.2166(3) -0.0213(2) 1.03103(11) 0.0948(11) Uani 1 1 d . . . . .
C11R C 0.2867(2) 0.00677(19) 0.96814(11) 0.0462(8) Uani 1 1 d . . . . .
C12R C 0.3625(2) 0.06469(19) 0.98840(10) 0.0427(7) Uani 1 1 d . . . . .
N13R N 0.4316(2) 0.08050(15) 0.96459(8) 0.0432(6) Uani 1 1 d . . . . .
O14R O 0.49637(19) 0.13954(13) 0.98033(8) 0.0531(6) Uani 1 1 d . . . . .
H14R H 0.537(4) 0.146(3) 0.9552(19) 0.116(18) Uiso 1 1 d . . . . .
C15R C 0.3548(2) 0.10707(19) 1.02898(10) 0.0432(7) Uani 1 1 d . . . . .
N16R N 0.2680(2) 0.14504(17) 1.03398(9) 0.0522(7) Uani 1 1 d . . . . .
O17R O 0.18423(19) 0.14638(17) 1.00573(8) 0.0693(7) Uani 1 1 d . . . . .
C18R C 0.2801(3) 0.1792(2) 1.08020(11) 0.0574(9) Uani 1 1 d . . . . .
C19R C 0.2270(4) 0.2581(3) 1.07796(15) 0.0783(13) Uani 1 1 d . . . . .
H19A H 0.234967 0.279581 1.107460 0.117 Uiso 1 1 calc R U . . .
H19B H 0.257842 0.292641 1.059476 0.117 Uiso 1 1 calc R U . . .
H19C H 0.154703 0.252039 1.065517 0.117 Uiso 1 1 calc R U . . .
C20R C 0.2267(4) 0.1206(3) 1.10626(14) 0.0767(12) Uani 1 1 d . . . . .
H20A H 0.231324 0.138718 1.136331 0.115 Uiso 1 1 calc R U . . .
H20B H 0.155150 0.115677 1.092181 0.115 Uiso 1 1 calc R U . . .
H20C H 0.260054 0.070791 1.106571 0.115 Uiso 1 1 calc R U . . .
C21R C 0.3997(3) 0.1807(2) 1.09456(11) 0.0539(9) Uani 1 1 d . . . . .
C22R C 0.4405(4) 0.1594(3) 1.14303(12) 0.0800(13) Uani 1 1 d . . . . .
H22A H 0.421699 0.199333 1.162016 0.120 Uiso 1 1 calc R U . . .
H22B H 0.410935 0.110592 1.149627 0.120 Uiso 1 1 calc R U . . .
H22C H 0.514499 0.154738 1.148082 0.120 Uiso 1 1 calc R U . . .
C23R C 0.4497(4) 0.2546(2) 1.08188(16) 0.0756(11) Uani 1 1 d . . . . .
H23A H 0.433671 0.297054 1.099917 0.113 Uiso 1 1 calc R U . . .
H23B H 0.523429 0.247709 1.086707 0.113 Uiso 1 1 calc R U . . .
H23C H 0.423805 0.266090 1.050971 0.113 Uiso 1 1 calc R U . . .
N24R N 0.4292(2) 0.11795(15) 1.06466(8) 0.0440(6) Uani 1 1 d . . . . .
O25R O 0.52097(16) 0.08867(13) 1.07040(7) 0.0479(5) Uani 1 1 d . . . . .
C1S C 0.500000 -0.548(2) 0.750000 0.41(2) Uiso 1 2 d S . P . .
H1SA H 0.537052 -0.566285 0.727917 0.617 Uiso 0.5 1 calc R U P . .
H1SB H 0.532996 -0.566285 0.778892 0.617 Uiso 0.5 1 calc R U P . .
H1SC H 0.429952 -0.566285 0.743191 0.617 Uiso 0.5 1 calc R U P . .
C2S C 0.500000 -0.4716(14) 0.750000 0.226(8) Uiso 1 2 d S . P . .
C3S C 0.5525(11) -0.4419(11) 0.7187(5) 0.262(6) Uiso 1 1 d . . . . .
H3SA H 0.583318 -0.472957 0.700014 0.314 Uiso 1 1 calc R U . . .
C4S C 0.5547(11) -0.3590(10) 0.7179(5) 0.261(6) Uiso 1 1 d . . . . .
H4SA H 0.586626 -0.328134 0.699508 0.313 Uiso 1 1 calc R U . . .
C5S C 0.500000 -0.3327(12) 0.750000 0.230(7) Uiso 1 2 d S . P . .
H5SA H 0.499997 -0.278416 0.749999 0.346 Uiso 1 2 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
O1 Mn O25R 94.63(10) . 5_657 ?
O1 Mn O11 100.18(12) . . ?
O25R Mn O11 88.29(10) 5_657 . ?
O1 Mn O2 82.69(11) . . ?
O25R Mn O2 173.56(11) 5_657 . ?
O11 Mn O2 86.43(13) . . ?
O1 Mn N2R 97.91(12) . . ?
O25R Mn N2R 82.17(10) 5_657 . ?
O11 Mn N2R 160.15(11) . . ?
O2 Mn N2R 103.96(13) . . ?
O1 Mn N13R 166.37(11) . . ?
O25R Mn N13R 90.31(9) 5_657 . ?
O11 Mn N13R 92.64(10) . . ?
O2 Mn N13R 93.62(10) . . ?
N2R Mn N13R 70.16(10) . . ?
C2 O1 Mn 128.0(3) . . ?
F1A C1 F3A 116(2) . . ?
F2 C1 F3 113.7(14) . . ?
F2 C1 F1 99.3(13) . . ?
F3 C1 F1 106.7(17) . . ?
F1A C1 F2A 106(2) . . ?
F3A C1 F2A 103.2(12) . . ?
F2 C1 C2 118.8(9) . . ?
F1A C1 C2 109.2(11) . . ?
F3A C1 C2 115.3(8) . . ?
F3 C1 C2 108.4(11) . . ?
F1 C1 C2 108.9(9) . . ?
F2A C1 C2 105.5(10) . . ?
O1 C2 C3 128.5(4) . . ?
O1 C2 C1 112.4(5) . . ?
C3 C2 C1 119.1(5) . . ?
C2 C3 C4 121.9(4) . . ?
O2 C4 C3 128.5(5) . . ?
O2 C4 C5 114.4(4) . . ?
C3 C4 C5 117.0(5) . . ?
F4A C5 F6A 91(2) . . ?
F4A C5 F5A 115.6(17) . . ?
F6A C5 F5A 98.7(17) . . ?
F5 C5 F6 115(2) . . ?
F5 C5 F4 94.3(13) . . ?
F6 C5 F4 116.1(18) . . ?
F4A C5 C4 119.6(18) . . ?
F5 C5 C4 111.3(11) . . ?
F6A C5 C4 109.4(12) . . ?
F5A C5 C4 116.1(13) . . ?
F6 C5 C4 111.4(14) . . ?
F4 C5 C4 107.1(12) . . ?
C5 F4A F6A 50.3(16) . . ?
C5 F6A F4A 38.3(14) . . ?
C4 O2 Mn 126.8(3) . . ?
C11 O11 Mn 130.4(3) . . ?
O12 C11 O11 129.7(4) . . ?
O12 C11 C12 115.7(4) . . ?
O11 C11 C12 114.6(4) . . ?
F14 C12 F13 117.7(16) . . ?
F15A C12 F13A 135.6(9) . . ?
F14 C12 F15 115.4(18) . . ?
F13 C12 F15 72.0(13) . . ?
F15A C12 F14A 90.4(11) . . ?
F13A C12 F14A 94.2(11) . . ?
F14 C12 C11 116.5(11) . . ?
F13 C12 C11 116.8(10) . . ?
F15A C12 C11 107.4(9) . . ?
F13A C12 C11 112.5(8) . . ?
F15 C12 C11 110.2(11) . . ?
F14A C12 C11 108.9(8) . . ?
C12 F13 F15 56.5(10) . . ?
C12 F15 F13 51.5(10) . . ?
C11R N2R C3R 110.3(13) . . ?
C11R N2R C3RA 105.8(13) . . ?
C11R N2R Mn 113.5(2) . . ?
C3R N2R Mn 130.4(11) . . ?
C3RA N2R Mn 139.5(12) . . ?
N2R C3R C4R 113.9(19) . . ?
N2R C3R C6R 103.5(17) . . ?
C4R C3R C6R 109.4(13) . . ?
N2R C3R C5R 113.0(12) . . ?
C4R C3R C5R 109.6(19) . . ?
C6R C3R C5R 106.9(17) . . ?
C8R C6R C7R 97.6(18) . . ?
C8R C6R N9R 112.9(19) . . ?
C7R C6R N9R 109.5(8) . . ?
C8R C6R C3R 132.2(18) . . ?
C7R C6R C3R 110.4(12) . . ?
N9R C6R C3R 93.7(11) . . ?
C6RA C3RA C4RA 119.1(18) . . ?
C6RA C3RA N2R 100.8(19) . . ?
C4RA C3RA N2R 103.8(15) . . ?
C6RA C3RA C5RA 122(2) . . ?
C4RA C3RA C5RA 105(2) . . ?
N2R C3RA C5RA 102.5(14) . . ?
C3RA C6RA C7RA 126.6(19) . . ?
C3RA C6RA C8RA 115.8(13) . . ?
C7RA C6RA C8RA 89.2(17) . . ?
C3RA C6RA N9R 101.5(13) . . ?
C7RA C6RA N9R 113.6(14) . . ?
C8RA C6RA N9R 109.8(8) . . ?
C6RA C7RA C8RA 49.4(12) . . ?
C6RA C8RA C7RA 41.4(10) . . ?
O10R N9R C11R 125.7(3) . . ?
O10R N9R C6RA 125.1(6) . . ?
C11R N9R C6RA 107.0(6) . . ?
O10R N9R C6R 124.2(5) . . ?
C11R N9R C6R 108.3(6) . . ?
N2R C11R N9R 113.1(3) . . ?
N2R C11R C12R 123.0(3) . . ?
N9R C11R C12R 123.9(3) . . ?
N13R C12R C15R 123.0(3) . . ?
N13R C12R C11R 113.6(3) . . ?
C15R C12R C11R 123.1(3) . . ?
C12R N13R O14R 114.8(2) . . ?
C12R N13R Mn 117.6(2) . . ?
O14R N13R Mn 127.20(18) . . ?
N24R C15R N16R 110.2(3) . . ?
N24R C15R C12R 127.2(3) . . ?
N16R C15R C12R 122.5(3) . . ?
O17R N16R C15R 125.3(3) . . ?
O17R N16R C18R 123.6(3) . . ?
C15R N16R C18R 110.8(3) . . ?
N16R C18R C19R 109.8(3) . . ?
N16R C18R C20R 104.8(3) . . ?
C19R C18R C20R 110.8(3) . . ?
N16R C18R C21R 100.9(2) . . ?
C19R C18R C21R 115.5(3) . . ?
C20R C18R C21R 114.0(3) . . ?
N24R C21R C23R 105.5(3) . . ?
N24R C21R C22R 109.5(3) . . ?
C23R C21R C22R 111.2(4) . . ?
N24R C21R C18R 100.5(3) . . ?
C23R C21R C18R 114.2(3) . . ?
C22R C21R C18R 114.8(3) . . ?
O25R N24R C15R 125.4(2) . . ?
O25R N24R C21R 122.6(3) . . ?
C15R N24R C21R 111.2(3) . . ?
N24R O25R Mn 129.85(18) . 5_657 ?
C1S C2S C3S 111.7(13) . 2_656 ?
C1S C2S C3S 111.7(13) . . ?
C3S C2S C3S 137(3) 2_656 . ?
C2S C3S C4S 113.3(19) . . ?
C5S C4S C3S 107.2(17) . . ?
C4S C5S C4S 142(2) . 2_656 ?
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
Mn O1 2.110(3) . ?
Mn O25R 2.130(2) 5_657 ?
Mn O11 2.143(3) . ?
Mn O2 2.144(3) . ?
Mn N2R 2.321(3) . ?
Mn N13R 2.369(2) . ?
O1 C2 1.254(5) . ?
C1 F2 1.158(12) . ?
C1 F1A 1.20(2) . ?
C1 F3A 1.222(17) . ?
C1 F3 1.29(2) . ?
C1 F1 1.43(2) . ?
C1 F2A 1.50(2) . ?
C1 C2 1.543(8) . ?
C2 C3 1.357(7) . ?
C3 C4 1.391(7) . ?
C4 O2 1.225(5) . ?
C4 C5 1.527(9) . ?
C5 F4A 1.06(3) . ?
C5 F5 1.318(18) . ?
C5 F6A 1.32(4) . ?
C5 F5A 1.35(2) . ?
C5 F6 1.37(4) . ?
C5 F4 1.50(2) . ?
F4A F6A 1.72(5) . ?
O11 C11 1.234(5) . ?
O12 C11 1.227(5) . ?
C11 C12 1.541(7) . ?
C12 F14 1.068(19) . ?
C12 F13 1.245(18) . ?
C12 F15A 1.291(18) . ?
C12 F13A 1.300(16) . ?
C12 F15 1.327(18) . ?
C12 F14A 1.499(16) . ?
F13 F15 1.51(3) . ?
N2R C11R 1.293(4) . ?
N2R C3R 1.41(2) . ?
N2R C3RA 1.63(2) . ?
C3R C4R 1.50(3) . ?
C3R C6R 1.64(3) . ?
C3R C5R 1.548(18) . ?
C6R C8R 1.50(4) . ?
C6R C7R 1.543(16) . ?
C6R N9R 1.540(12) . ?
C3RA C6RA 1.43(3) . ?
C3RA C4RA 1.54(3) . ?
C3RA C5RA 1.56(3) . ?
C6RA C7RA 1.32(3) . ?
C6RA C8RA 1.513(18) . ?
C6RA N9R 1.539(12) . ?
C7RA C8RA 1.99(3) . ?
N9R O10R 1.262(4) . ?
N9R C11R 1.362(5) . ?
C11R C12R 1.458(5) . ?
C12R N13R 1.297(4) . ?
C12R C15R 1.457(4) . ?
N13R O14R 1.350(3) . ?
C15R N24R 1.330(4) . ?
C15R N16R 1.349(4) . ?
N16R O17R 1.262(4) . ?
N16R C18R 1.508(4) . ?
C18R C19R 1.518(5) . ?
C18R C20R 1.534(6) . ?
C18R C21R 1.552(5) . ?
C21R N24R 1.509(4) . ?
C21R C23R 1.513(6) . ?
C21R C22R 1.518(5) . ?
N24R O25R 1.289(3) . ?
C1S C2S 1.30(3) . ?
C2S C3S 1.379(15) 2_656 ?
C2S C3S 1.379(15) . ?
C3S C4S 1.42(2) . ?
C4S C5S 1.398(15) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O14R H14R O12 1.03(6) 1.49(6) 2.507(3) 170(5) . yes
