#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:26:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179412 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/09/4330912.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_4330912
loop_
_publ_author_name
'Daniel L. Reger'
'Andrea E. Pascui'
'Mark D. Smith'
'Julia Jezierska'
'Andrew Ozarowski'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mailbox.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
 Dinuclear Complexes Containing Linear M-F-M [M = Mn(II), Fe(II), Co(II),
 Ni(II), Cu(II), Zn(II), Cd(II)] Bridges: Trends in Structures,
 Antiferromagnetic Superexchange Interactions, and Spectroscopic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11820
_journal_page_last               11836
_journal_paper_doi               10.1021/ic301757g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C56 H68 F Mn2 N16, 2(C2 H3 N), 3(Cl O4)'
_chemical_formula_sum            'C60 H74 Cl3 F Mn2 N18 O12'
_chemical_formula_weight         1474.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1885(11)
_cell_length_b                   14.1645(7)
_cell_length_c                   22.5076(11)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.367
_cell_measurement_theta_min      2.350
_cell_volume                     6782.2(6)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            99198
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         13897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0548P)²+5.3210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                11557
_reflns_number_total             13897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301757g_si_001_1.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4330912
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1A Mn 0.490099(13) 0.35860(2) 0.008273(13) 0.01950(8) Uani 1 1 d . . .
F1A F 0.5000 0.5000 0.0000 0.0241(3) Uani 1 2 d S . .
N11A N 0.55394(8) 0.23396(12) 0.02073(8) 0.0242(4) Uani 1 1 d . . .
N12A N 0.60738(8) 0.22851(12) 0.06971(8) 0.0249(4) Uani 1 1 d . . .
N21A N 0.52358(7) 0.36699(11) 0.11182(8) 0.0214(3) Uani 1 1 d . . .
N22A N 0.58114(8) 0.32992(12) 0.14284(8) 0.0232(3) Uani 1 1 d . . .
N31A N 0.59243(8) 0.73340(12) -0.00726(8) 0.0233(3) Uani 1 1 d . . .
N32A N 0.64407(8) 0.73400(12) 0.04385(8) 0.0246(4) Uani 1 1 d . . .
N41A N 0.54264(8) 0.65701(11) 0.09440(8) 0.0224(3) Uani 1 1 d . . .
N42A N 0.60484(8) 0.67230(12) 0.12449(8) 0.0237(3) Uani 1 1 d . . .
C1A C 0.62687(9) 0.31011(14) 0.10955(10) 0.0249(4) Uani 1 1 d . . .
H1A H 0.6673 0.2933 0.1410 0.030 Uiso 1 1 calc R . .
C2A C 0.65156(9) 0.66162(14) 0.09098(9) 0.0244(4) Uani 1 1 d . . .
H2A H 0.6936 0.6717 0.1215 0.029 Uiso 1 1 calc R . .
C3A C 0.63976(8) 0.39521(14) 0.07362(9) 0.0220(4) Uani 1 1 d . . .
C4A C 0.66292(9) 0.38092(14) 0.02312(10) 0.0244(4) Uani 1 1 d . . .
H4A H 0.6673 0.3187 0.0092 0.029 Uiso 1 1 calc R . .
C5A C 0.67964(9) 0.45761(15) -0.00685(10) 0.0250(4) Uani 1 1 d . . .
H5A H 0.6948 0.4477 -0.0418 0.030 Uiso 1 1 calc R . .
C6A C 0.67443(9) 0.54880(14) 0.01367(10) 0.0237(4) Uani 1 1 d . . .
H6A H 0.6862 0.6012 -0.0069 0.028 Uiso 1 1 calc R . .
C7A C 0.65181(9) 0.56276(14) 0.06465(9) 0.0222(4) Uani 1 1 d . . .
C8A C 0.63471(9) 0.48632(14) 0.09455(9) 0.0227(4) Uani 1 1 d . . .
H8A H 0.6195 0.4962 0.1295 0.027 Uiso 1 1 calc R . .
C11A C 0.63327(10) 0.14087(15) 0.07504(11) 0.0300(5) Uani 1 1 d . . .
C12A C 0.59550(11) 0.08836(15) 0.02864(11) 0.0328(5) Uani 1 1 d . . .
H12A H 0.6012 0.0237 0.0203 0.039 Uiso 1 1 calc R . .
C13A C 0.54691(10) 0.14686(14) -0.00444(10) 0.0276(4) Uani 1 1 d . . .
C14A C 0.69297(12) 0.11618(18) 0.12330(12) 0.0405(6) Uani 1 1 d . . .
H14A H 0.7254 0.1627 0.1226 0.061 Uiso 1 1 calc R . .
H14B H 0.7069 0.0533 0.1147 0.061 Uiso 1 1 calc R . .
H14C H 0.6857 0.1163 0.1642 0.061 Uiso 1 1 calc R . .
C15A C 0.49412(11) 0.12106(15) -0.05947(11) 0.0320(5) Uani 1 1 d . . .
H15A H 0.4543 0.1413 -0.0529 0.048 Uiso 1 1 calc R . .
H15B H 0.4935 0.0525 -0.0654 0.048 Uiso 1 1 calc R . .
H15C H 0.4998 0.1524 -0.0963 0.048 Uiso 1 1 calc R . .
C21A C 0.58601(10) 0.31525(15) 0.20364(9) 0.0278(4) Uani 1 1 d . . .
C22A C 0.53056(10) 0.34574(16) 0.21230(10) 0.0296(5) Uani 1 1 d . . .
H22A H 0.5196 0.3457 0.2502 0.035 Uiso 1 1 calc R . .
C23A C 0.49303(9) 0.37706(14) 0.15450(10) 0.0248(4) Uani 1 1 d . . .
C24A C 0.64333(11) 0.27363(18) 0.24810(10) 0.0357(5) Uani 1 1 d . . .
H24A H 0.6494 0.2090 0.2353 0.054 Uiso 1 1 calc R . .
H24B H 0.6379 0.2727 0.2898 0.054 Uiso 1 1 calc R . .
H24C H 0.6802 0.3119 0.2483 0.054 Uiso 1 1 calc R . .
C25A C 0.42752(10) 0.41399(16) 0.13791(10) 0.0285(5) Uani 1 1 d . . .
H25A H 0.4184 0.4475 0.0983 0.043 Uiso 1 1 calc R . .
H25B H 0.4230 0.4575 0.1702 0.043 Uiso 1 1 calc R . .
H25C H 0.3981 0.3613 0.1343 0.043 Uiso 1 1 calc R . .
C31A C 0.68235(10) 0.80884(15) 0.04304(11) 0.0308(5) Uani 1 1 d . . .
C32A C 0.65478(11) 0.85775(15) -0.01019(11) 0.0309(5) Uani 1 1 d . . .
H32A H 0.6703 0.9135 -0.0242 0.037 Uiso 1 1 calc R . .
C33A C 0.59934(10) 0.80963(14) -0.04004(10) 0.0261(4) Uani 1 1 d . . .
C34A C 0.74168(12) 0.82755(19) 0.09270(13) 0.0457(6) Uani 1 1 d . . .
H34A H 0.7317 0.8465 0.1307 0.069 Uiso 1 1 calc R . .
H34B H 0.7650 0.8783 0.0795 0.069 Uiso 1 1 calc R . .
H34C H 0.7674 0.7702 0.1006 0.069 Uiso 1 1 calc R . .
C35A C 0.55333(11) 0.83764(15) -0.09961(11) 0.0320(5) Uani 1 1 d . . .
H35A H 0.5616 0.8018 -0.1337 0.048 Uiso 1 1 calc R . .
H35B H 0.5575 0.9053 -0.1066 0.048 Uiso 1 1 calc R . .
H35C H 0.5106 0.8242 -0.0977 0.048 Uiso 1 1 calc R . .
C41A C 0.61396(10) 0.69262(15) 0.18531(10) 0.0285(4) Uani 1 1 d . . .
C42A C 0.55570(10) 0.69058(15) 0.19487(10) 0.0287(4) Uani 1 1 d . . .
H42A H 0.5463 0.7016 0.2329 0.034 Uiso 1 1 calc R . .
C43A C 0.51273(10) 0.66910(14) 0.13761(9) 0.0238(4) Uani 1 1 d . . .
C44A C 0.67739(11) 0.71239(19) 0.22861(11) 0.0396(6) Uani 1 1 d . . .
H44A H 0.7037 0.6559 0.2326 0.059 Uiso 1 1 calc R . .
H44B H 0.6731 0.7297 0.2694 0.059 Uiso 1 1 calc R . .
H44C H 0.6970 0.7646 0.2123 0.059 Uiso 1 1 calc R . .
C45A C 0.44299(10) 0.66383(16) 0.12209(10) 0.0297(5) Uani 1 1 d . . .
H45A H 0.4250 0.7266 0.1102 0.045 Uiso 1 1 calc R . .
H45B H 0.4309 0.6416 0.1583 0.045 Uiso 1 1 calc R . .
H45C H 0.4271 0.6199 0.0876 0.045 Uiso 1 1 calc R . .
Mn1B Mn 0.564130(14) -0.07241(2) 0.569762(14) 0.02159(8) Uani 1 1 d . . .
F1B F 0.5000 0.0000 0.5000 0.0260(4) Uani 1 2 d S . .
N11B N 0.65443(8) -0.03311(12) 0.64120(8) 0.0252(4) Uani 1 1 d . . .
N12B N 0.65610(8) 0.03826(12) 0.68280(8) 0.0268(4) Uani 1 1 d . . .
N21B N 0.52079(8) -0.02798(12) 0.64225(8) 0.0250(4) Uani 1 1 d . . .
N22B N 0.54944(8) 0.03747(12) 0.68609(8) 0.0261(4) Uani 1 1 d . . .
N31B N 0.42522(8) 0.22507(12) 0.40418(8) 0.0258(4) Uani 1 1 d . . .
N32B N 0.42354(8) 0.29283(12) 0.44740(8) 0.0265(4) Uani 1 1 d . . .
N41B N 0.38826(8) 0.11282(12) 0.49876(8) 0.0259(4) Uani 1 1 d . . .
N42B N 0.39255(8) 0.20153(13) 0.52339(8) 0.0267(4) Uani 1 1 d . . .
C1B C 0.60038(10) 0.09524(15) 0.67751(10) 0.0270(4) Uani 1 1 d . . .
H1B H 0.6113 0.1419 0.7123 0.032 Uiso 1 1 calc R . .
C2B C 0.43757(10) 0.26836(15) 0.51231(10) 0.0277(4) Uani 1 1 d . . .
H2B H 0.4334 0.3275 0.5350 0.033 Uiso 1 1 calc R . .
C3B C 0.58235(10) 0.15148(14) 0.61766(10) 0.0255(4) Uani 1 1 d . . .
C4B C 0.62925(10) 0.18640(15) 0.59402(10) 0.0297(5) Uani 1 1 d . . .
H4B H 0.6719 0.1702 0.6132 0.036 Uiso 1 1 calc R . .
C5B C 0.61388(10) 0.24509(15) 0.54236(11) 0.0311(5) Uani 1 1 d . . .
H5B H 0.6461 0.2686 0.5262 0.037 Uiso 1 1 calc R . .
C6B C 0.55189(10) 0.26948(15) 0.51444(10) 0.0287(5) Uani 1 1 d . . .
H6B H 0.5414 0.3097 0.4792 0.034 Uiso 1 1 calc R . .
C7B C 0.50499(9) 0.23446(14) 0.53844(9) 0.0248(4) Uani 1 1 d . . .
C8B C 0.52015(9) 0.17611(14) 0.58981(9) 0.0243(4) Uani 1 1 d . . .
H8B H 0.4879 0.1528 0.6061 0.029 Uiso 1 1 calc R . .
C11B C 0.71422(10) 0.04966(17) 0.72264(11) 0.0347(5) Uani 1 1 d . . .
C12B C 0.75128(11) -0.01818(17) 0.70741(11) 0.0366(5) Uani 1 1 d . . .
H12B H 0.7947 -0.0289 0.7271 0.044 Uiso 1 1 calc R . .
C13B C 0.71300(10) -0.06874(15) 0.65736(10) 0.0277(4) Uani 1 1 d . . .
C14B C 0.72865(13) 0.1257(2) 0.77081(13) 0.0502(7) Uani 1 1 d . . .
H14D H 0.7206 0.1875 0.7506 0.075 Uiso 1 1 calc R . .
H14E H 0.7729 0.1215 0.7950 0.075 Uiso 1 1 calc R . .
H14F H 0.7019 0.1178 0.7984 0.075 Uiso 1 1 calc R . .
C15B C 0.73122(10) -0.15261(16) 0.62587(11) 0.0321(5) Uani 1 1 d . . .
H15D H 0.7054 -0.2069 0.6301 0.048 Uiso 1 1 calc R . .
H15E H 0.7757 -0.1673 0.6451 0.048 Uiso 1 1 calc R . .
H15F H 0.7245 -0.1385 0.5818 0.048 Uiso 1 1 calc R . .
C21B C 0.52071(11) 0.04361(17) 0.73178(10) 0.0335(5) Uani 1 1 d . . .
C22B C 0.47232(11) -0.02053(18) 0.71715(11) 0.0367(5) Uani 1 1 d . . .
H22B H 0.4433 -0.0330 0.7401 0.044 Uiso 1 1 calc R . .
C23B C 0.47418(10) -0.06402(16) 0.66185(10) 0.0303(5) Uani 1 1 d . . .
C24B C 0.54230(14) 0.1078(2) 0.78614(12) 0.0478(7) Uani 1 1 d . . .
H24D H 0.5829 0.0857 0.8128 0.072 Uiso 1 1 calc R . .
H24E H 0.5113 0.1078 0.8097 0.072 Uiso 1 1 calc R . .
H24F H 0.5469 0.1719 0.7717 0.072 Uiso 1 1 calc R . .
C25B C 0.43450(11) -0.14288(18) 0.62852(12) 0.0390(6) Uani 1 1 d . . .
H25D H 0.4368 -0.1452 0.5857 0.059 Uiso 1 1 calc R . .
H25E H 0.3908 -0.1327 0.6286 0.059 Uiso 1 1 calc R . .
H25F H 0.4498 -0.2026 0.6493 0.059 Uiso 1 1 calc R . .
C31B C 0.41267(10) 0.38006(15) 0.42183(11) 0.0306(5) Uani 1 1 d . . .
C32B C 0.40555(10) 0.36869(16) 0.35986(11) 0.0322(5) Uani 1 1 d . . .
H32B H 0.3973 0.4169 0.3293 0.039 Uiso 1 1 calc R . .
C33B C 0.41277(9) 0.27218(15) 0.35031(10) 0.0278(4) Uani 1 1 d . . .
C34B C 0.40963(12) 0.46627(16) 0.45926(13) 0.0414(6) Uani 1 1 d . . .
H34D H 0.3714 0.4643 0.4728 0.062 Uiso 1 1 calc R . .
H34E H 0.4089 0.5227 0.4339 0.062 Uiso 1 1 calc R . .
H34F H 0.4466 0.4683 0.4956 0.062 Uiso 1 1 calc R . .
C35B C 0.40527(11) 0.22383(17) 0.28961(10) 0.0346(5) Uani 1 1 d . . .
H35D H 0.4468 0.2113 0.2842 0.052 Uiso 1 1 calc R . .
H35E H 0.3812 0.2644 0.2559 0.052 Uiso 1 1 calc R . .
H35F H 0.3828 0.1641 0.2890 0.052 Uiso 1 1 calc R . .
C41B C 0.35898(10) 0.20791(18) 0.56534(10) 0.0326(5) Uani 1 1 d . . .
C42B C 0.33131(10) 0.12216(18) 0.56627(10) 0.0339(5) Uani 1 1 d . . .
H42B H 0.3046 0.1047 0.5907 0.041 Uiso 1 1 calc R . .
C43B C 0.35000(10) 0.06526(16) 0.52424(10) 0.0290(5) Uani 1 1 d . . .
C44B C 0.35734(12) 0.2962(2) 0.60074(11) 0.0429(6) Uani 1 1 d . . .
H44D H 0.4002 0.3136 0.6243 0.064 Uiso 1 1 calc R . .
H44E H 0.3320 0.2859 0.6294 0.064 Uiso 1 1 calc R . .
H44F H 0.3388 0.3471 0.5719 0.064 Uiso 1 1 calc R . .
C45B C 0.33109(11) -0.03341(17) 0.50457(12) 0.0363(5) Uani 1 1 d . . .
H45D H 0.2980 -0.0326 0.4650 0.054 Uiso 1 1 calc R . .
H45E H 0.3153 -0.0644 0.5361 0.054 Uiso 1 1 calc R . .
H45F H 0.3675 -0.0682 0.4997 0.054 Uiso 1 1 calc R . .
Cl1 Cl 0.77973(2) 0.47161(4) 0.22103(3) 0.03363(13) Uani 1 1 d . . .
O11 O 0.76686(7) 0.38975(12) 0.18207(7) 0.0345(4) Uani 1 1 d . . .
O12 O 0.78317(9) 0.55321(13) 0.18488(10) 0.0523(5) Uani 1 1 d . . .
O13 O 0.72942(9) 0.48351(15) 0.24873(9) 0.0524(5) Uani 1 1 d . . .
O14 O 0.83779(8) 0.46002(16) 0.26824(9) 0.0551(5) Uani 1 1 d . . .
Cl2 Cl 0.22616(3) 0.39257(4) 0.45291(3) 0.03549(13) Uani 1 1 d . . .
O21 O 0.27271(9) 0.37544(13) 0.42183(9) 0.0477(5) Uani 1 1 d . . .
O22 O 0.17236(9) 0.43510(15) 0.41169(9) 0.0562(5) Uani 1 1 d . . .
O23 O 0.25105(10) 0.45687(15) 0.50318(8) 0.0563(5) Uani 1 1 d . . .
O24 O 0.21175(14) 0.30696(15) 0.47809(15) 0.0868(9) Uani 1 1 d . . .
Cl3A Cl 0.57280(16) 0.3715(2) 0.70406(15) 0.0351(6) Uani 0.464(5) 1 d P A 1
O31A O 0.5752(4) 0.4554(8) 0.7396(5) 0.050(2) Uani 0.464(5) 1 d P A 1
O32A O 0.5875(3) 0.3924(3) 0.6490(3) 0.0539(16) Uani 0.464(5) 1 d P A 1
O33A O 0.5147(3) 0.3267(5) 0.6929(4) 0.061(2) Uani 0.464(5) 1 d P A 1
O34A O 0.6190(2) 0.3072(3) 0.7394(2) 0.0660(17) Uani 0.464(5) 1 d P A 1
Cl3B Cl 0.55087(14) 0.3855(2) 0.68985(13) 0.0365(5) Uani 0.536(5) 1 d P A 2
O31B O 0.5469(3) 0.4570(7) 0.7339(4) 0.0507(18) Uani 0.536(5) 1 d P A 2
O32B O 0.6117(2) 0.3867(4) 0.6811(3) 0.0555(13) Uani 0.536(5) 1 d P A 2
O33B O 0.5376(4) 0.2952(4) 0.7108(4) 0.087(3) Uani 0.536(5) 1 d P A 2
O34B O 0.50563(16) 0.4054(3) 0.63159(17) 0.0562(13) Uani 0.536(5) 1 d P A 2
N53 N 0.20898(13) 0.7740(2) 0.38162(19) 0.0910(12) Uani 1 1 d . . .
C53 C 0.22794(12) 0.7029(2) 0.37276(14) 0.0511(7) Uani 1 1 d . . .
C54 C 0.25417(18) 0.6131(2) 0.3643(2) 0.0790(11) Uani 1 1 d . . .
H54A H 0.2216 0.5738 0.3368 0.118 Uiso 1 1 calc R . .
H54B H 0.2702 0.5817 0.4045 0.118 Uiso 1 1 calc R . .
H54C H 0.2887 0.6224 0.3457 0.118 Uiso 1 1 calc R . .
N52 N 0.59516(14) 0.3847(2) 0.39633(14) 0.0696(8) Uani 1 1 d . . .
C51 C 0.60517(13) 0.4362(2) 0.36293(14) 0.0475(7) Uani 1 1 d . . .
C52 C 0.61918(16) 0.5023(2) 0.31884(15) 0.0554(8) Uani 1 1 d . . .
H52A H 0.6315 0.4671 0.2867 0.083 Uiso 1 1 calc R . .
H52B H 0.6537 0.5440 0.3406 0.083 Uiso 1 1 calc R . .
H52C H 0.5818 0.5403 0.2997 0.083 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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'
Mn Mn 0.3368 0.7283 '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'
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
F1A Mn1A N41A 90.84(4) . 3_665
F1A Mn1A N11A 135.33(4) . .
N41A Mn1A N11A 93.44(6) 3_665 .
F1A Mn1A N21A 91.75(4) . .
N41A Mn1A N21A 177.34(6) 3_665 .
N11A Mn1A N21A 84.28(6) . .
F1A Mn1A N31A 133.01(4) . 3_665
N41A Mn1A N31A 84.67(6) 3_665 3_665
N11A Mn1A N31A 91.66(6) . 3_665
N21A Mn1A N31A 94.01(6) . 3_665
Mn1A F1A Mn1A 179.999(2) 3_665 .
C13A N11A N12A 104.86(16) . .
C13A N11A Mn1A 132.69(14) . .
N12A N11A Mn1A 121.21(12) . .
C11A N12A N11A 111.67(17) . .
C11A N12A C1A 128.96(18) . .
N11A N12A C1A 119.28(16) . .
C23A N21A N22A 105.35(16) . .
C23A N21A Mn1A 132.09(13) . .
N22A N21A Mn1A 119.61(12) . .
C21A N22A N21A 111.52(16) . .
C21A N22A C1A 128.63(17) . .
N21A N22A C1A 119.84(16) . .
C33A N31A N32A 104.90(16) . .
C33A N31A Mn1A 133.09(14) . 3_665
N32A N31A Mn1A 119.77(12) . 3_665
C31A N32A N31A 111.64(17) . .
C31A N32A C2A 128.15(18) . .
N31A N32A C2A 120.19(15) . .
C43A N41A N42A 105.01(16) . .
C43A N41A Mn1A 133.26(13) . 3_665
N42A N41A Mn1A 120.92(12) . 3_665
C41A N42A N41A 111.87(17) . .
C41A N42A C2A 128.47(17) . .
N41A N42A C2A 119.60(16) . .
N22A C1A N12A 110.13(16) . .
N22A C1A C3A 112.69(16) . .
N12A C1A C3A 111.72(17) . .
N22A C1A H1A 107.3 . .
N12A C1A H1A 107.3 . .
C3A C1A H1A 107.3 . .
N32A C2A N42A 110.84(16) . .
N32A C2A C7A 112.21(17) . .
N42A C2A C7A 112.36(16) . .
N32A C2A H2A 107.0 . .
N42A C2A H2A 107.0 . .
C7A C2A H2A 107.0 . .
C4A C3A C8A 119.81(18) . .
C4A C3A C1A 119.22(18) . .
C8A C3A C1A 120.64(18) . .
C5A C4A C3A 119.82(19) . .
C5A C4A H4A 120.1 . .
C3A C4A H4A 120.1 . .
C4A C5A C6A 120.62(19) . .
C4A C5A H5A 119.7 . .
C6A C5A H5A 119.7 . .
C5A C6A C7A 119.38(19) . .
C5A C6A H6A 120.3 . .
C7A C6A H6A 120.3 . .
C8A C7A C6A 120.21(18) . .
C8A C7A C2A 119.93(18) . .
C6A C7A C2A 119.63(18) . .
C7A C8A C3A 120.15(19) . .
C7A C8A H8A 119.9 . .
C3A C8A H8A 119.9 . .
N12A C11A C12A 106.21(19) . .
N12A C11A C14A 122.9(2) . .
C12A C11A C14A 130.9(2) . .
C11A C12A C13A 107.39(19) . .
C11A C12A H12A 126.3 . .
C13A C12A H12A 126.3 . .
N11A C13A C12A 109.9(2) . .
N11A C13A C15A 122.97(19) . .
C12A C13A C15A 127.2(2) . .
C11A C14A H14A 109.5 . .
C11A C14A H14B 109.5 . .
H14A C14A H14B 109.5 . .
C11A C14A H14C 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
C13A C15A H15A 109.5 . .
C13A C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
C13A C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
N22A C21A C22A 106.14(18) . .
N22A C21A C24A 122.89(19) . .
C22A C21A C24A 131.0(2) . .
C21A C22A C23A 106.77(19) . .
C21A C22A H22A 126.6 . .
C23A C22A H22A 126.6 . .
N21A C23A C22A 110.21(18) . .
N21A C23A C25A 121.16(18) . .
C22A C23A C25A 128.60(19) . .
C21A C24A H24A 109.5 . .
C21A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C21A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C23A C25A H25A 109.5 . .
C23A C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
C23A C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
N32A C31A C32A 106.28(19) . .
N32A C31A C34A 123.4(2) . .
C32A C31A C34A 130.3(2) . .
C31A C32A C33A 106.68(19) . .
C31A C32A H32A 126.7 . .
C33A C32A H32A 126.7 . .
N31A C33A C32A 110.50(19) . .
N31A C33A C35A 123.60(19) . .
C32A C33A C35A 125.89(19) . .
C31A C34A H34A 109.5 . .
C31A C34A H34B 109.5 . .
H34A C34A H34B 109.5 . .
C31A C34A H34C 109.5 . .
H34A C34A H34C 109.5 . .
H34B C34A H34C 109.5 . .
C33A C35A H35A 109.5 . .
C33A C35A H35B 109.5 . .
H35A C35A H35B 109.5 . .
C33A C35A H35C 109.5 . .
H35A C35A H35C 109.5 . .
H35B C35A H35C 109.5 . .
N42A C41A C42A 106.10(18) . .
N42A C41A C44A 122.8(2) . .
C42A C41A C44A 131.1(2) . .
C41A C42A C43A 106.61(19) . .
C41A C42A H42A 126.7 . .
C43A C42A H42A 126.7 . .
N41A C43A C42A 110.40(18) . .
N41A C43A C45A 121.43(18) . .
C42A C43A C45A 128.10(19) . .
C41A C44A H44A 109.5 . .
C41A C44A H44B 109.5 . .
H44A C44A H44B 109.5 . .
C41A C44A H44C 109.5 . .
H44A C44A H44C 109.5 . .
H44B C44A H44C 109.5 . .
C43A C45A H45A 109.5 . .
C43A C45A H45B 109.5 . .
H45A C45A H45B 109.5 . .
C43A C45A H45C 109.5 . .
H45A C45A H45C 109.5 . .
H45B C45A H45C 109.5 . .
F1B Mn1B N41B 87.72(5) . 3_656
F1B Mn1B N21B 93.99(5) . .
N41B Mn1B N21B 176.85(7) 3_656 .
F1B Mn1B N31B 132.68(5) . 3_656
N41B Mn1B N31B 83.99(7) 3_656 3_656
N21B Mn1B N31B 96.75(6) . 3_656
F1B Mn1B N11B 134.42(5) . .
N41B Mn1B N11B 93.35(6) 3_656 .
N21B Mn1B N11B 83.57(6) . .
N31B Mn1B N11B 92.61(6) 3_656 .
Mn1B F1B Mn1B 179.998(1) . 3_656
C13B N11B N12B 104.81(16) . .
C13B N11B Mn1B 134.05(15) . .
N12B N11B Mn1B 121.03(12) . .
C11B N12B N11B 112.07(17) . .
C11B N12B C1B 128.01(18) . .
N11B N12B C1B 119.75(16) . .
C23B N21B N22B 105.35(17) . .
C23B N21B Mn1B 132.52(15) . .
N22B N21B Mn1B 120.94(12) . .
C21B N22B N21B 111.52(18) . .
C21B N22B C1B 127.97(19) . .
N21B N22B C1B 120.30(16) . .
C33B N31B N32B 104.60(17) . .
C33B N31B Mn1B 134.21(14) . 3_656
N32B N31B Mn1B 120.79(13) . 3_656
C31B N32B N31B 111.91(18) . .
C31B N32B C2B 127.49(18) . .
N31B N32B C2B 120.40(16) . .
C43B N41B N42B 105.64(17) . .
C43B N41B Mn1B 131.86(15) . 3_656
N42B N41B Mn1B 122.48(13) . 3_656
C41B N42B N41B 110.71(18) . .
C41B N42B C2B 128.02(19) . .
N41B N42B C2B 120.23(16) . .
N22B C1B N12B 110.64(17) . .
N22B C1B C3B 113.27(17) . .
N12B C1B C3B 111.59(18) . .
N22B C1B H1B 107.0 . .
N12B C1B H1B 107.0 . .
C3B C1B H1B 107.0 . .
N32B C2B N42B 111.68(17) . .
N32B C2B C7B 111.83(18) . .
N42B C2B C7B 112.19(17) . .
N32B C2B H2B 106.9 . .
N42B C2B H2B 106.9 . .
C7B C2B H2B 106.9 . .
C4B C3B C8B 119.7(2) . .
C4B C3B C1B 119.35(18) . .
C8B C3B C1B 120.67(19) . .
C3B C4B C5B 120.1(2) . .
C3B C4B H4B 120.0 . .
C5B C4B H4B 120.0 . .
C6B C5B C4B 120.3(2) . .
C6B C5B H5B 119.8 . .
C4B C5B H5B 119.8 . .
C5B C6B C7B 119.4(2) . .
C5B C6B H6B 120.3 . .
C7B C6B H6B 120.3 . .
C8B C7B C6B 120.41(19) . .
C8B C7B C2B 119.38(19) . .
C6B C7B C2B 119.91(19) . .
C7B C8B C3B 120.1(2) . .
C7B C8B H8B 119.9 . .
C3B C8B H8B 119.9 . .
N12B C11B C12B 106.1(2) . .
N12B C11B C14B 122.2(2) . .
C12B C11B C14B 131.7(2) . .
C11B C12B C13B 106.85(19) . .
C11B C12B H12B 126.6 . .
C13B C12B H12B 126.6 . .
N11B C13B C12B 110.15(19) . .
N11B C13B C15B 122.72(19) . .
C12B C13B C15B 127.10(19) . .
C11B C14B H14D 109.5 . .
C11B C14B H14E 109.5 . .
H14D C14B H14E 109.5 . .
C11B C14B H14F 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
C13B C15B H15D 109.5 . .
C13B C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
C13B C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
N22B C21B C22B 106.2(2) . .
N22B C21B C24B 123.4(2) . .
C22B C21B C24B 130.4(2) . .
C21B C22B C23B 106.6(2) . .
C21B C22B H22B 126.7 . .
C23B C22B H22B 126.7 . .
N21B C23B C22B 110.3(2) . .
N21B C23B C25B 121.6(2) . .
C22B C23B C25B 128.1(2) . .
C21B C24B H24D 109.5 . .
C21B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C21B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C23B C25B H25D 109.5 . .
C23B C25B H25E 109.5 . .
H25D C25B H25E 109.5 . .
C23B C25B H25F 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
N32B C31B C32B 106.31(19) . .
N32B C31B C34B 122.4(2) . .
C32B C31B C34B 131.3(2) . .
C31B C32B C33B 106.6(2) . .
C31B C32B H32B 126.7 . .
C33B C32B H32B 126.7 . .
N31B C33B C32B 110.5(2) . .
N31B C33B C35B 122.60(19) . .
C32B C33B C35B 126.9(2) . .
C31B C34B H34D 109.5 . .
C31B C34B H34E 109.5 . .
H34D C34B H34E 109.5 . .
C31B C34B H34F 109.5 . .
H34D C34B H34F 109.5 . .
H34E C34B H34F 109.5 . .
C33B C35B H35D 109.5 . .
C33B C35B H35E 109.5 . .
H35D C35B H35E 109.5 . .
C33B C35B H35F 109.5 . .
H35D C35B H35F 109.5 . .
H35E C35B H35F 109.5 . .
N42B C41B C42B 106.79(19) . .
N42B C41B C44B 121.9(2) . .
C42B C41B C44B 131.3(2) . .
C41B C42B C43B 106.4(2) . .
C41B C42B H42B 126.8 . .
C43B C42B H42B 126.8 . .
N41B C43B C42B 110.4(2) . .
N41B C43B C45B 120.39(19) . .
C42B C43B C45B 129.2(2) . .
C41B C44B H44D 109.5 . .
C41B C44B H44E 109.5 . .
H44D C44B H44E 109.5 . .
C41B C44B H44F 109.5 . .
H44D C44B H44F 109.5 . .
H44E C44B H44F 109.5 . .
C43B C45B H45D 109.5 . .
C43B C45B H45E 109.5 . .
H45D C45B H45E 109.5 . .
C43B C45B H45F 109.5 . .
H45D C45B H45F 109.5 . .
H45E C45B H45F 109.5 . .
O14 Cl1 O12 109.52(13) . .
O14 Cl1 O11 110.07(11) . .
O12 Cl1 O11 109.87(11) . .
O14 Cl1 O13 109.83(12) . .
O12 Cl1 O13 109.08(12) . .
O11 Cl1 O13 108.46(11) . .
O24 Cl2 O22 112.44(16) . .
O24 Cl2 O21 109.23(13) . .
O22 Cl2 O21 110.11(13) . .
O24 Cl2 O23 107.98(16) . .
O22 Cl2 O23 108.02(11) . .
O21 Cl2 O23 108.98(12) . .
O33A Cl3A O32A 111.9(6) . .
O33A Cl3A O31A 111.4(5) . .
O32A Cl3A O31A 109.8(6) . .
O33A Cl3A O34A 106.9(4) . .
O32A Cl3A O34A 108.4(5) . .
O31A Cl3A O34A 108.2(5) . .
O32B Cl3B O33B 110.5(5) . .
O32B Cl3B O34B 108.5(3) . .
O33B Cl3B O34B 108.8(5) . .
O32B Cl3B O31B 109.5(4) . .
O33B Cl3B O31B 110.3(5) . .
O34B Cl3B O31B 109.2(4) . .
N53 C53 C54 177.3(4) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N52 C51 C52 178.8(3) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1A F1A 2.0293(3) .
Mn1A N41A 2.2277(17) 3_665
Mn1A N11A 2.2308(17) .
Mn1A N21A 2.2390(17) .
Mn1A N31A 2.2422(17) 3_665
F1A Mn1A 2.0292(3) 3_665
N11A C13A 1.348(3) .
N11A N12A 1.373(2) .
N12A C11A 1.359(3) .
N12A C1A 1.451(3) .
N21A C23A 1.332(3) .
N21A N22A 1.374(2) .
N22A C21A 1.358(3) .
N22A C1A 1.450(3) .
N31A C33A 1.341(3) .
N31A N32A 1.374(2) .
N31A Mn1A 2.2423(17) 3_665
N32A C31A 1.362(3) .
N32A C2A 1.451(3) .
N41A C43A 1.335(3) .
N41A N42A 1.371(2) .
N41A Mn1A 2.2276(17) 3_665
N42A C41A 1.357(3) .
N42A C2A 1.453(3) .
C1A C3A 1.523(3) .
C1A H1A 1.0000 .
C2A C7A 1.521(3) .
C2A H2A 1.0000 .
C3A C4A 1.389(3) .
C3A C8A 1.389(3) .
C4A C5A 1.384(3) .
C4A H4A 0.9500 .
C5A C6A 1.388(3) .
C5A H5A 0.9500 .
C6A C7A 1.391(3) .
C6A H6A 0.9500 .
C7A C8A 1.384(3) .
C8A H8A 0.9500 .
C11A C12A 1.360(3) .
C11A C14A 1.496(3) .
C12A C13A 1.395(3) .
C12A H12A 0.9500 .
C13A C15A 1.488(3) .
C14A H14A 0.9800 .
C14A H14B 0.9800 .
C14A H14C 0.9800 .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C21A C22A 1.369(3) .
C21A C24A 1.498(3) .
C22A C23A 1.402(3) .
C22A H22A 0.9500 .
C23A C25A 1.489(3) .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C31A C32A 1.369(3) .
C31A C34A 1.489(3) .
C32A C33A 1.400(3) .
C32A H32A 0.9500 .
C33A C35A 1.490(3) .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C35A H35A 0.9800 .
C35A H35B 0.9800 .
C35A H35C 0.9800 .
C41A C42A 1.370(3) .
C41A C44A 1.493(3) .
C42A C43A 1.402(3) .
C42A H42A 0.9500 .
C43A C45A 1.488(3) .
C44A H44A 0.9800 .
C44A H44B 0.9800 .
C44A H44C 0.9800 .
C45A H45A 0.9800 .
C45A H45B 0.9800 .
C45A H45C 0.9800 .
Mn1B F1B 2.0669(3) .
Mn1B N41B 2.1791(17) 3_656
Mn1B N21B 2.2079(17) .
Mn1B N31B 2.2353(18) 3_656
Mn1B N11B 2.2535(17) .
F1B Mn1B 2.0670(3) 3_656
N11B C13B 1.344(3) .
N11B N12B 1.371(2) .
N12B C11B 1.355(3) .
N12B C1B 1.453(3) .
N21B C23B 1.336(3) .
N21B N22B 1.371(2) .
N22B C21B 1.358(3) .
N22B C1B 1.452(3) .
N31B C33B 1.342(3) .
N31B N32B 1.375(2) .
N31B Mn1B 2.2353(18) 3_656
N32B C31B 1.355(3) .
N32B C2B 1.447(3) .
N41B C43B 1.334(3) .
N41B N42B 1.366(2) .
N41B Mn1B 2.1791(17) 3_656
N42B C41B 1.362(3) .
N42B C2B 1.448(3) .
C1B C3B 1.517(3) .
C1B H1B 1.0000 .
C2B C7B 1.521(3) .
C2B H2B 1.0000 .
C3B C4B 1.388(3) .
C3B C8B 1.388(3) .
C4B C5B 1.391(3) .
C4B H4B 0.9500 .
C5B C6B 1.384(3) .
C5B H5B 0.9500 .
C6B C7B 1.393(3) .
C6B H6B 0.9500 .
C7B C8B 1.383(3) .
C8B H8B 0.9500 .
C11B C12B 1.370(3) .
C11B C14B 1.497(3) .
C12B C13B 1.400(3) .
C12B H12B 0.9500 .
C13B C15B 1.497(3) .
C14B H14D 0.9800 .
C14B H14E 0.9800 .
C14B H14F 0.9800 .
C15B H15D 0.9800 .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C21B C22B 1.373(4) .
C21B C24B 1.490(3) .
C22B C23B 1.400(3) .
C22B H22B 0.9500 .
C23B C25B 1.487(3) .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C25B H25F 0.9800 .
C31B C32B 1.368(3) .
C31B C34B 1.496(3) .
C32B C33B 1.400(3) .
C32B H32B 0.9500 .
C33B C35B 1.495(3) .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C35B H35D 0.9800 .
C35B H35E 0.9800 .
C35B H35F 0.9800 .
C41B C42B 1.364(4) .
C41B C44B 1.489(3) .
C42B C43B 1.393(3) .
C42B H42B 0.9500 .
C43B C45B 1.490(3) .
C44B H44D 0.9800 .
C44B H44E 0.9800 .
C44B H44F 0.9800 .
C45B H45D 0.9800 .
C45B H45E 0.9800 .
C45B H45F 0.9800 .
Cl1 O14 1.4275(18) .
Cl1 O12 1.428(2) .
Cl1 O11 1.4328(17) .
Cl1 O13 1.4347(18) .
Cl2 O24 1.413(2) .
Cl2 O22 1.421(2) .
Cl2 O21 1.4234(18) .
Cl2 O23 1.435(2) .
Cl3A O33A 1.395(7) .
Cl3A O32A 1.400(6) .
Cl3A O31A 1.426(11) .
Cl3A O34A 1.431(5) .
Cl3B O32B 1.419(5) .
Cl3B O33B 1.424(7) .
Cl3B O34B 1.435(5) .
Cl3B O31B 1.436(9) .
N53 C53 1.131(4) .
C53 C54 1.434(5) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
N52 C51 1.115(4) .
C51 C52 1.460(4) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 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
F1A Mn1A N11A C13A -138.20(16) .
N41A Mn1A N11A C13A -43.51(19) 3_665
N21A Mn1A N11A C13A 135.12(19) .
N31A Mn1A N11A C13A 41.25(19) 3_665
F1A Mn1A N11A N12A 56.63(16) .
N41A Mn1A N11A N12A 151.32(14) 3_665
N21A Mn1A N11A N12A -30.06(14) .
N31A Mn1A N11A N12A -123.92(14) 3_665
C13A N11A N12A C11A 0.2(2) .
Mn1A N11A N12A C11A 168.99(13) .
C13A N11A N12A C1A -176.65(17) .
Mn1A N11A N12A C1A -7.9(2) .
F1A Mn1A N21A C23A 92.37(18) .
N11A Mn1A N21A C23A -132.23(18) .
N31A Mn1A N21A C23A -40.96(18) 3_665
F1A Mn1A N21A N22A -110.16(13) .
N11A Mn1A N21A N22A 25.24(13) .
N31A Mn1A N21A N22A 116.51(13) 3_665
C23A N21A N22A C21A 1.2(2) .
Mn1A N21A N22A C21A -161.61(13) .
C23A N21A N22A C1A -179.87(17) .
Mn1A N21A N22A C1A 17.3(2) .
C33A N31A N32A C31A 0.0(2) .
Mn1A N31A N32A C31A -165.14(14) 3_665
C33A N31A N32A C2A 178.61(17) .
Mn1A N31A N32A C2A 13.5(2) 3_665
C43A N41A N42A C41A 0.6(2) .
Mn1A N41A N42A C41A 171.59(13) 3_665
C43A N41A N42A C2A 177.96(17) .
Mn1A N41A N42A C2A -11.0(2) 3_665
C21A N22A C1A N12A 106.7(2) .
N21A N22A C1A N12A -72.0(2) .
C21A N22A C1A C3A -127.8(2) .
N21A N22A C1A C3A 53.5(2) .
C11A N12A C1A N22A -110.5(2) .
N11A N12A C1A N22A 65.8(2) .
C11A N12A C1A C3A 123.5(2) .
N11A N12A C1A C3A -60.2(2) .
C31A N32A C2A N42A 109.5(2) .
N31A N32A C2A N42A -68.8(2) .
C31A N32A C2A C7A -123.9(2) .
N31A N32A C2A C7A 57.7(2) .
C41A N42A C2A N32A -115.9(2) .
N41A N42A C2A N32A 67.2(2) .
C41A N42A C2A C7A 117.6(2) .
N41A N42A C2A C7A -59.3(2) .
N22A C1A C3A C4A -156.59(17) .
N12A C1A C3A C4A -32.0(2) .
N22A C1A C3A C8A 30.0(2) .
N12A C1A C3A C8A 154.60(17) .
C8A C3A C4A C5A -1.3(3) .
C1A C3A C4A C5A -174.78(17) .
C3A C4A C5A C6A 1.0(3) .
C4A C5A C6A C7A -0.4(3) .
C5A C6A C7A C8A 0.0(3) .
C5A C6A C7A C2A 174.46(17) .
N32A C2A C7A C8A -155.48(17) .
N42A C2A C7A C8A -29.8(2) .
N32A C2A C7A C6A 30.0(2) .
N42A C2A C7A C6A 155.74(17) .
C6A C7A C8A C3A -0.3(3) .
C2A C7A C8A C3A -174.73(17) .
C4A C3A C8A C7A 0.9(3) .
C1A C3A C8A C7A 174.33(17) .
N11A N12A C11A C12A -0.3(2) .
C1A N12A C11A C12A 176.16(19) .
N11A N12A C11A C14A 178.03(19) .
C1A N12A C11A C14A -5.5(3) .
N12A C11A C12A C13A 0.3(2) .
C14A C11A C12A C13A -177.9(2) .
N12A N11A C13A C12A 0.0(2) .
Mn1A N11A C13A C12A -166.94(15) .
N12A N11A C13A C15A 180.00(18) .
Mn1A N11A C13A C15A 13.1(3) .
C11A C12A C13A N11A -0.2(2) .
C11A C12A C13A C15A 179.8(2) .
N21A N22A C21A C22A -1.4(2) .
C1A N22A C21A C22A 179.85(19) .
N21A N22A C21A C24A 178.80(19) .
C1A N22A C21A C24A 0.0(3) .
N22A C21A C22A C23A 1.0(2) .
C24A C21A C22A C23A -179.2(2) .
N22A N21A C23A C22A -0.6(2) .
Mn1A N21A C23A C22A 159.20(15) .
N22A N21A C23A C25A -178.70(18) .
Mn1A N21A C23A C25A -18.9(3) .
C21A C22A C23A N21A -0.2(2) .
C21A C22A C23A C25A 177.7(2) .
N31A N32A C31A C32A -0.2(2) .
C2A N32A C31A C32A -178.69(19) .
N31A N32A C31A C34A 179.8(2) .
C2A N32A C31A C34A 1.3(3) .
N32A C31A C32A C33A 0.3(2) .
C34A C31A C32A C33A -179.7(2) .
N32A N31A C33A C32A 0.2(2) .
Mn1A N31A C33A C32A 162.47(15) 3_665
N32A N31A C33A C35A -179.43(19) .
Mn1A N31A C33A C35A -17.2(3) 3_665
C31A C32A C33A N31A -0.3(2) .
C31A C32A C33A C35A 179.3(2) .
N41A N42A C41A C42A -0.1(2) .
C2A N42A C41A C42A -177.20(19) .
N41A N42A C41A C44A -179.9(2) .
C2A N42A C41A C44A 3.0(3) .
N42A C41A C42A C43A -0.4(2) .
C44A C41A C42A C43A 179.4(2) .
N42A N41A C43A C42A -0.8(2) .
Mn1A N41A C43A C42A -170.22(14) 3_665
N42A N41A C43A C45A 176.43(18) .
Mn1A N41A C43A C45A 7.0(3) 3_665
C41A C42A C43A N41A 0.8(2) .
C41A C42A C43A C45A -176.2(2) .
F1B Mn1B N11B C13B -127.01(18) .
N41B Mn1B N11B C13B -36.9(2) 3_656
N21B Mn1B N11B C13B 143.7(2) .
N31B Mn1B N11B C13B 47.2(2) 3_656
F1B Mn1B N11B N12B 57.52(17) .
N41B Mn1B N11B N12B 147.60(15) 3_656
N21B Mn1B N11B N12B -31.76(15) .
N31B Mn1B N11B N12B -128.27(15) 3_656
C13B N11B N12B C11B 2.0(2) .
Mn1B N11B N12B C11B 178.67(15) .
C13B N11B N12B C1B 177.77(18) .
Mn1B N11B N12B C1B -5.6(2) .
F1B Mn1B N21B C23B 87.12(19) .
N31B Mn1B N21B C23B -46.71(19) 3_656
N11B Mn1B N21B C23B -138.59(19) .
F1B Mn1B N21B N22B -107.24(14) .
N31B Mn1B N21B N22B 118.92(14) 3_656
N11B Mn1B N21B N22B 27.04(14) .
C23B N21B N22B C21B -1.0(2) .
Mn1B N21B N22B C21B -170.11(14) .
C23B N21B N22B C1B -176.14(17) .
Mn1B N21B N22B C1B 14.8(2) .
C33B N31B N32B C31B -2.2(2) .
Mn1B N31B N32B C31B -175.90(13) 3_656
C33B N31B N32B C2B -177.42(18) .
Mn1B N31B N32B C2B 8.9(2) 3_656
C43B N41B N42B C41B 2.1(2) .
Mn1B N41B N42B C41B -179.46(13) 3_656
C43B N41B N42B C2B 171.32(17) .
Mn1B N41B N42B C2B -10.2(2) 3_656
C21B N22B C1B N12B 116.4(2) .
N21B N22B C1B N12B -69.4(2) .
C21B N22B C1B C3B -117.4(2) .
N21B N22B C1B C3B 56.8(2) .
C11B N12B C1B N22B -122.2(2) .
N11B N12B C1B N22B 62.9(2) .
C11B N12B C1B C3B 110.8(2) .
N11B N12B C1B C3B -64.2(2) .
C31B N32B C2B N42B 122.5(2) .
N31B N32B C2B N42B -63.1(2) .
C31B N32B C2B C7B -110.9(2) .
N31B N32B C2B C7B 63.6(2) .
C41B N42B C2B N32B -128.3(2) .
N41B N42B C2B N32B 64.5(2) .
C41B N42B C2B C7B 105.2(2) .
N41B N42B C2B C7B -62.0(2) .
N22B C1B C3B C4B -160.59(18) .
N12B C1B C3B C4B -34.9(3) .
N22B C1B C3B C8B 25.8(3) .
N12B C1B C3B C8B 151.46(18) .
C8B C3B C4B C5B -0.6(3) .
C1B C3B C4B C5B -174.24(19) .
C3B C4B C5B C6B 0.4(3) .
C4B C5B C6B C7B -0.2(3) .
C5B C6B C7B C8B 0.2(3) .
C5B C6B C7B C2B 173.90(19) .
N32B C2B C7B C8B -155.60(18) .
N42B C2B C7B C8B -29.2(3) .
N32B C2B C7B C6B 30.7(3) .
N42B C2B C7B C6B 157.04(18) .
C6B C7B C8B C3B -0.4(3) .
C2B C7B C8B C3B -174.14(18) .
C4B C3B C8B C7B 0.6(3) .
C1B C3B C8B C7B 174.18(18) .
N11B N12B C11B C12B -1.5(3) .
C1B N12B C11B C12B -176.8(2) .
N11B N12B C11B C14B 177.5(2) .
C1B N12B C11B C14B 2.2(4) .
N12B C11B C12B C13B 0.4(3) .
C14B C11B C12B C13B -178.5(3) .
N12B N11B C13B C12B -1.7(2) .
Mn1B N11B C13B C12B -177.73(16) .
N12B N11B C13B C15B 176.45(19) .
Mn1B N11B C13B C15B 0.5(3) .
C11B C12B C13B N11B 0.9(3) .
C11B C12B C13B C15B -177.2(2) .
N21B N22B C21B C22B 0.5(2) .
C1B N22B C21B C22B 175.1(2) .
N21B N22B C21B C24B 179.0(2) .
C1B N22B C21B C24B -6.4(3) .
N22B C21B C22B C23B 0.2(2) .
C24B C21B C22B C23B -178.1(2) .
N22B N21B C23B C22B 1.2(2) .
Mn1B N21B C23B C22B 168.42(15) .
N22B N21B C23B C25B -175.7(2) .
Mn1B N21B C23B C25B -8.5(3) .
C21B C22B C23B N21B -0.9(3) .
C21B C22B C23B C25B 175.7(2) .
N31B N32B C31B C32B 1.5(2) .
C2B N32B C31B C32B 176.27(19) .
N31B N32B C31B C34B -179.05(19) .
C2B N32B C31B C34B -4.2(3) .
N32B C31B C32B C33B -0.1(2) .
C34B C31B C32B C33B -179.6(2) .
N32B N31B C33B C32B 2.1(2) .
Mn1B N31B C33B C32B 174.50(15) 3_656
N32B N31B C33B C35B -175.39(19) .
Mn1B N31B C33B C35B -2.9(3) 3_656
C31B C32B C33B N31B -1.2(2) .
C31B C32B C33B C35B 176.1(2) .
N41B N42B C41B C42B -1.6(2) .
C2B N42B C41B C42B -169.82(19) .
N41B N42B C41B C44B 177.94(19) .
C2B N42B C41B C44B 9.7(3) .
N42B C41B C42B C43B 0.5(2) .
C44B C41B C42B C43B -179.0(2) .
N42B N41B C43B C42B -1.7(2) .
Mn1B N41B C43B C42B -179.97(14) 3_656
N42B N41B C43B C45B 175.88(18) .
Mn1B N41B C43B C45B -2.4(3) 3_656
C41B C42B C43B N41B 0.8(2) .
C41B C42B C43B C45B -176.6(2) .
