#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:32:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180084 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/30/7053040.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_7053040
loop_
_publ_author_name
'Vaz, Maria G. F.'
'Akpinar, Handan'
'Guedes, Guilherme P.'
'Santos, Sauli'
'Novak, Miguel A.'
'Lahti, Paul M.'
_publ_section_title
;
 Two co-crystalline M(hfac)2(IPhIN)2·M(hfac)2 (M = Mn, Co)
 compounds with a bis(iminoylnitroxide) biradical: structure and magnetism
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1927
_journal_paper_doi               10.1039/c3nj00047h
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C124 H114 F48 I4 Mn4 N16 O29'
_chemical_formula_sum            'C124 H114 F48 I4 Mn4 N16 O29'
_chemical_formula_weight         3931.67
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-03-29T21:59:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 115.2470(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   49.4750(8)
_cell_length_b                   16.4830(3)
_cell_length_c                   22.2240(4)
_cell_measurement_reflns_used    28715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     16392.4(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0084211
_diffrn_orient_matrix_UB_12      0.0237494
_diffrn_orient_matrix_UB_13      -0.0297757
_diffrn_orient_matrix_UB_21      0.020347
_diffrn_orient_matrix_UB_22      0.0005763
_diffrn_orient_matrix_UB_23      0.0379219
_diffrn_orient_matrix_UB_31      0.0038049
_diffrn_orient_matrix_UB_32      -0.0558243
_diffrn_orient_matrix_UB_33      -0.0122622
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55721
_diffrn_reflns_theta_full        26.7
_diffrn_reflns_theta_max         26.7
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(see Blessing, R. H. (1995) Acta Cryst. A51, 33-38)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         17170
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0731P)²+55.5830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                12214
_reflns_number_total             17170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00047h.txt
_cod_data_source_block           maria6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7053040
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1A I 0.968605(8) -0.156652(19) -0.028691(16) 0.04183(12) Uani 1 1 d . A 1
I2A I 0.73639(5) 0.05594(11) 0.03046(8) 0.0526(2) Uani 0.8 1 d P A 1
Mn1A Mn 0.862012(15) 0.07653(4) -0.01059(3) 0.03400(17) Uani 1 1 d . A 1
Mn1B Mn 1.101206(16) -0.38389(4) -0.00628(4) 0.03794(18) Uani 1 1 d . A 1
F1A F 0.80507(7) -0.0683(2) 0.12403(16) 0.0613(9) Uani 1 1 d . A 1
O2B O 1.14121(7) -0.4579(2) 0.03927(18) 0.0446(8) Uani 1 1 d . A 1
O6A O 0.84632(7) 0.1864(2) -0.06491(15) 0.0383(7) Uani 1 1 d . A 1
O3A O 0.84079(7) 0.0608(2) 0.05696(16) 0.0386(7) Uani 1 1 d . A 1
O4A O 0.88510(7) -0.03389(19) 0.04252(15) 0.0363(7) Uani 1 1 d . A 1
O2A O 0.89639(7) 0.15487(19) 0.05343(14) 0.0336(7) Uani 1 1 d . A 1
C20A C 0.95928(10) -0.0368(3) -0.0123(2) 0.0351(10) Uani 1 1 d . A 1
O7A O 0.97928(8) 0.1127(2) -0.14201(18) 0.0446(8) Uani 1 1 d . A 1
F7B F 1.17837(10) -0.5662(3) 0.0164(2) 0.0877(13) Uani 1 1 d . A 1
N1A N 0.91881(8) 0.1249(2) 0.10868(17) 0.0319(8) Uani 1 1 d . A 1
O6B O 1.111853(15) -0.29068(4) 0.06699(3) 0.0417(8) Uani 1 1 d . A 1
H6B1 H 1.0971 -0.2599 0.0841 0.063 Uiso 1 1 d R A 1
H6B2 H 1.124 -0.2564 0.0618 0.063 Uiso 1 1 d R A 1
O1B O 1.119817(15) -0.30849(4) -0.05524(3) 0.0439(8) Uani 1 1 d R A 1
H1B1 H 1.1188 -0.2579 -0.0543 0.066 Uiso 1 1 d R A 1
H1B2 H 1.1277 -0.3173 -0.0793 0.066 Uiso 1 1 d R A 1
C18A C 0.946662(15) 0.06007(4) 0.05156(3) 0.0330(10) Uani 1 1 d R A 1
C22A C 0.949435(15) 0.10130(4) -0.04953(3) 0.0330(9) Uani 1 1 d R A 1
C17A C 0.941047(15) 0.07999(4) 0.10985(3) 0.0336(10) Uani 1 1 d R A 1
F3B F 0.998148(15) -0.32813(4) -0.06185(3) 0.0769(11) Uani 1 1 d R A 1
F2B F 1.006234(15) -0.24737(4) -0.12711(3) 0.0709(10) Uani 1 1 d R A 1
F3A F 0.852512(15) -0.05079(4) 0.16704(3) 0.0584(8) Uani 1 1 d R A 1
O5A O 0.821490(15) 0.01156(4) -0.07594(3) 0.0427(8) Uani 1 1 d R A 1
O5B O 1.085180(15) -0.46568(4) -0.09147(3) 0.0491(9) Uani 1 1 d R A 1
O3B O 1.084049(15) -0.47219(4) 0.04072(3) 0.0454(8) Uani 1 1 d R A 1
N4A N 0.962140(15) 0.16800(4) -0.13783(3) 0.0394(9) Uani 1 1 d R A 1
O1A O 0.878075(15) 0.02947(4) -0.08109(3) 0.0411(8) Uani 1 1 d R A 1
C1A C 0.809465(15) -0.04322(4) -0.05685(3) 0.0444(12) Uani 1 1 d R A 1
N2A N 0.958928(15) 0.05680(4) 0.17303(3) 0.0392(9) Uani 1 1 d R A 1
O4B O 1.056087(15) -0.33544(4) -0.05585(3) 0.0447(8) Uani 1 1 d R A 1
C19A C 0.954606(15) -0.01817(4) 0.04336(3) 0.0337(10) Uani 1 1 d R A 1
H19A H 0.9567 -0.0595 0.0754 0.04 Uiso 1 1 d R A 1
F2A F 0.823298(15) 0.05003(4) 0.15546(3) 0.0635(9) Uani 1 1 d R A 1
C3A C 0.826107(15) -0.00044(4) 0.05796(3) 0.0400(11) Uani 1 1 d R A 1
C4A C 0.826508(15) -0.01799(4) 0.12658(3) 0.0451(12) Uani 1 1 d R A 1
C21A C 0.957095(15) 0.02245(4) -0.05855(3) 0.0339(10) Uani 1 1 d R A 1
H21A H 0.9606 0.0084 -0.0966 0.041 Uiso 1 1 d R A 1
C42A C 0.766915(15) 0.13710(4) 0.01983(3) 0.0514(13) Uani 1 1 d R A 1
C5B C 1.004130(15) -0.32607(4) -0.11428(3) 0.0577(15) Uani 1 1 d R A 1
F8A F 0.923259(15) -0.17350(4) 0.10135(3) 0.0700(10) Uani 1 1 d R A 1
F7A F 0.880222(15) -0.17294(4) 0.09948(3) 0.0724(10) Uani 1 1 d R A 1
N5A N 0.818567(15) 0.18929(4) -0.11554(3) 0.0394(9) Uani 1 1 d R A 1
C37A C 0.793782(15) 0.18853(4) -0.10893(3) 0.0454(12) Uani 1 1 d R A 1
C16A C 0.940064(15) 0.22702(4) 0.19455(3) 0.0393(11) Uani 1 1 d R A 1
H16A H 0.9433 0.2434 0.2386 0.047 Uiso 1 1 d R A 1
H16B H 0.9284 0.2675 0.1632 0.047 Uiso 1 1 d R A 1
H16C H 0.959 0.2211 0.1925 0.047 Uiso 1 1 d R A 1
C24A C 0.946977(15) 0.16805(4) -0.09671(3) 0.0343(10) Uani 1 1 d R A 1
C6A C 0.886552(15) -0.09967(4) 0.01477(3) 0.0402(11) Uani 1 1 d R A 1
F12B F 1.080074(15) -0.67366(4) 0.08384(3) 0.0970(15) Uani 1 1 d R A 1
C14A C 0.924676(15) -0.00253(4) 0.21388(3) 0.0382(10) Uani 1 1 d R A 1
H14A H 0.9141 0.0075 0.2407 0.046 Uiso 1 1 d R A 1
H14B H 0.9378 -0.048 0.2316 0.046 Uiso 1 1 d R A 1
H14C H 0.9106 -0.0141 0.169 0.046 Uiso 1 1 d R A 1
C23A C 0.943936(15) 0.11990(4) 0.00488(3) 0.0335(10) Uani 1 1 d R A 1
H23 H 0.9384 0.1742 0.0106 0.04 Uiso 1 1 d R A 1
C8B C 1.119581(15) -0.57715(4) 0.06033(3) 0.0481(12) Uani 1 1 d R A 1
H8B1 H 1.1229 -0.6322 0.0698 0.058 Uiso 1 1 calc R A 1
C9B C 1.14194(12) -0.5312(3) 0.0543(3) 0.0454(12) Uani 1 1 d . A 1
C44A C 0.82039(11) 0.3033(3) 0.1150(2) 0.0451(12) Uani 1 1 d . A 1
C3B C 1.03294(13) -0.4380(3) -0.1370(3) 0.0524(13) Uani 1 1 d . A 1
H3B1 H 1.0145 -0.4566 -0.1679 0.063 Uiso 1 1 calc R A 1
C38A C 0.79086(11) 0.1879(3) -0.0452(3) 0.0447(12) Uani 1 1 d . A 1
F11A F 0.89172(15) -0.1288(4) -0.1643(2) 0.133(2) Uani 1 1 d . A 1
C8A C 0.88010(11) -0.0439(3) -0.0916(2) 0.0429(11) Uani 1 1 d . A 1
O8A O 0.78665(9) 0.3170(4) 0.1654(2) 0.0804(15) Uani 1 1 d . A 1
F10B F 1.04596(9) -0.6086(3) 0.0050(2) 0.0922(14) Uani 1 1 d . A 1
N3A N 0.93150(10) 0.2318(3) -0.1038(2) 0.0500(11) Uani 1 1 d . A 1
F12A F 0.88835(10) -0.0040(3) -0.18445(19) 0.0955(14) Uani 1 1 d . A 1
C11A C 0.92312(10) 0.1462(3) 0.1778(2) 0.0339(10) Uani 1 1 d . A 1
C26A C 0.95692(12) 0.2466(3) -0.1734(3) 0.0438(12) Uani 1 1 d . A 1
C15A C 0.89371(7) 0.15301(18) 0.18304(14) 0.0382(10) Uani 1 1 d . A 1
H15A H 0.8975 0.1664 0.228 0.046 Uiso 1 1 d R A 1
H15B H 0.8832 0.1023 0.1709 0.046 Uiso 1 1 d R A 1
H15C H 0.8818 0.1948 0.1536 0.046 Uiso 1 1 d R A 1
C7B C 1.09279(7) -0.54433(18) 0.05293(14) 0.0453(12) Uani 1 1 d R A 1
C2A C 0.81082(7) -0.05484(18) 0.00663(14) 0.0455(12) Uani 1 1 d R A 1
H2A1 H 0.8014 -0.0995 0.0148 0.055 Uiso 1 1 calc R A 1
F8B F 1.19408(9) -0.5351(3) 0.1182(2) 0.0916(13) Uani 1 1 d . A 1
F9A F 0.88861(11) -0.2435(2) 0.02840(19) 0.0889(13) Uani 1 1 d . A 1
F4A F 0.79920(10) -0.1097(3) -0.15857(18) 0.0875(13) Uani 1 1 d . A 1
N7A N 0.84566(10) 0.3334(3) 0.1240(2) 0.0478(10) Uani 1 1 d . A 1
F5A F 0.78912(12) -0.1760(2) -0.08877(19) 0.0970(15) Uani 1 1 d . A 1
C12A C 0.94295(10) 0.0730(3) 0.2155(2) 0.0353(10) Uani 1 1 d . A 1
N6A N 0.76978(10) 0.1921(3) -0.1688(2) 0.0548(12) Uani 1 1 d . A 1
C43A C 0.77058(2) 0.13382(6) -0.03840(5) 0.0497(13) Uani 1 1 d . A 1
H43A H 0.7592 0.0955 -0.0723 0.06 Uiso 1 1 d R A 1
C10B C 1.17164(2) -0.57248(6) 0.06779(5) 0.0642(17) Uani 1 1 d R A 1
C10A C 0.89421(2) -0.17291(6) 0.06001(5) 0.0490(13) Uani 1 1 d R A 1
C40A C 0.80272(2) 0.24522(6) 0.06271(5) 0.0463(12) Uani 1 1 d R A 1
C45A C 0.85524(2) 0.39582(6) 0.17688(5) 0.0526(13) Uani 1 1 d R A 1
N8A N 0.81095(2) 0.33391(6) 0.16142(5) 0.0557(12) Uani 1 1 d R A 1
C41A C 0.78248(2) 0.19096(6) 0.07000(5) 0.0505(13) Uani 1 1 d R A 1
H41 H 0.7792 0.1913 0.1095 0.061 Uiso 1 1 d R A 1
C6B C 1.06983(2) -0.59932(6) 0.06183(5) 0.0604(15) Uani 1 1 d R A 1
C7A C 0.88352(2) -0.11093(6) -0.05044(5) 0.0457(12) Uani 1 1 d R A 1
H7A H 0.8838 -0.163 -0.0663 0.055 Uiso 1 1 calc R A 1
F4B F 1.07659(2) -0.57756(6) -0.17916(5) 0.172(4) Uani 1 1 d R A 1
C13A C 0.96487(2) 0.09212(6) 0.28659(5) 0.0401(11) Uani 1 1 d R A 1
H13A H 0.9541 0.1024 0.3129 0.048 Uiso 1 1 d R A 1
H13B H 0.9765 0.139 0.2872 0.048 Uiso 1 1 d R A 1
H13C H 0.9779 0.0465 0.3046 0.048 Uiso 1 1 d R A 1
C1B C 1.05445(2) -0.55406(6) -0.17246(5) 0.0669(17) Uani 1 1 d R A 1
C31A C 0.81308(2) 0.20499(6) -0.18627(5) 0.0505(13) Uani 1 1 d R A 1
C34A C 0.78008(2) 0.17502(6) -0.22239(5) 0.0547(14) Uani 1 1 d R A 1
F9B F 1.17311(2) -0.64968(6) 0.08505(5) 0.0965(15) Uani 1 1 d R A 1
C2B C 1.05843(2) -0.48010(6) -0.12959(5) 0.0497(13) Uani 1 1 d R A 1
F11B F 1.06131(2) -0.56858(6) 0.10648(5) 0.0955(14) Uani 1 1 d R A 1
C4B C 1.03403(2) -0.36885(6) -0.09996(5) 0.0441(12) Uani 1 1 d R A 1
F10A F 0.84969(2) -0.06968(6) -0.20415(5) 0.0961(15) Uani 1 1 d R A 1
C9A C 0.87735(2) -0.06205(6) -0.16175(5) 0.0579(15) Uani 1 1 d R A 1
F6A F 0.76226(2) -0.07533(6) -0.14080(5) 0.0943(14) Uani 1 1 d R A 1
C39A C 0.80702(2) 0.24231(6) 0.00496(5) 0.0426(11) Uani 1 1 d R A 1
H39 H 0.8211 0.278 -0.0008 0.051 Uiso 1 1 d R A 1
F1B F 0.98078(2) -0.35732(6) -0.16413(5) 0.0929(13) Uani 1 1 d R A 1
C46A C 0.83573(2) 0.37698(6) 0.21484(5) 0.0622(16) Uani 1 1 d R A 1
C5A C 0.79027(2) -0.10209(6) -0.11119(5) 0.0595(16) Uani 1 1 d R A 1
C36A C 0.77743(2) 0.08541(6) -0.23664(5) 0.0615(16) Uani 1 1 d R A 1
H36A H 0.7838 0.0737 -0.2709 0.074 Uiso 1 1 d R A 1
H36B H 0.7569 0.0693 -0.2513 0.074 Uiso 1 1 d R A 1
H36C H 0.7897 0.056 -0.197 0.074 Uiso 1 1 d R A 1
C33A C 0.83501(2) 0.15817(6) -0.20402(5) 0.0549(14) Uani 1 1 d R A 1
H33A H 0.8311 0.1685 -0.2495 0.066 Uiso 1 1 d R A 1
H33B H 0.8327 0.1013 -0.1982 0.066 Uiso 1 1 d R A 1
H33C H 0.8551 0.1745 -0.1755 0.066 Uiso 1 1 d R A 1
C25A C 0.93553(2) 0.28649(6) -0.15265(5) 0.109(4) Uani 1 1 d R A 1
C49A C 0.88904(2) 0.38857(6) 0.21975(5) 0.0631(16) Uani 1 1 d R A 1
H49F H 0.8955 0.4295 0.2538 0.076 Uiso 1 1 d R A 1
H49G H 0.8996 0.3949 0.1926 0.076 Uiso 1 1 d R A 1
H49H H 0.8931 0.3358 0.24 0.076 Uiso 1 1 d R A 1
C32A C 0.81676(2) 0.29717(6) -0.19118(5) 0.0620(16) Uani 1 1 d R A 1
H32A H 0.8134 0.311 -0.2357 0.074 Uiso 1 1 d R A 1
H32B H 0.8367 0.3123 -0.1609 0.074 Uiso 1 1 d R A 1
H32C H 0.8027 0.3255 -0.1797 0.074 Uiso 1 1 d R A 1
C50A C 0.85042(2) 0.31671(6) 0.27172(5) 0.0727(19) Uani 1 1 d R A 1
H50F H 0.8374 0.3077 0.293 0.087 Uiso 1 1 d R A 1
H50G H 0.8692 0.3376 0.3036 0.087 Uiso 1 1 d R A 1
H50H H 0.8537 0.2664 0.254 0.087 Uiso 1 1 d R A 1
C35A C 0.76093(2) 0.22243(6) -0.28480(5) 0.0701(18) Uani 1 1 d R A 1
H35A H 0.7673 0.2116 -0.3191 0.084 Uiso 1 1 d R A 1
H35B H 0.763 0.2793 -0.2745 0.084 Uiso 1 1 d R A 1
H35C H 0.7404 0.2068 -0.2998 0.084 Uiso 1 1 d R A 1
C48A C 0.84837(2) 0.47845(6) 0.14075(5) 0.0680(17) Uani 1 1 d R A 1
H48A H 0.8542 0.5219 0.1726 0.082 Uiso 1 1 d R A 1
H48B H 0.8273 0.4815 0.1132 0.082 Uiso 1 1 d R A 1
H48C H 0.859 0.4831 0.1135 0.082 Uiso 1 1 d R A 1
F6B F 1.04348(2) -0.61181(6) -0.15940(5) 0.256(6) Uani 1 1 d R A 1
C47A C 0.82456(2) 0.44997(6) 0.23988(5) 0.090(2) Uani 1 1 d R A 1
H47A H 0.8129 0.4317 0.2624 0.108 Uiso 1 1 d R A 1
H47B H 0.8124 0.4831 0.2026 0.108 Uiso 1 1 d R A 1
H47C H 0.8413 0.4811 0.27 0.108 Uiso 1 1 d R A 1
F5B F 1.03762(2) -0.54221(6) -0.23341(5) 0.271(7) Uani 1 1 d R A 1
C27A C 0.93181(2) 0.22102(6) -0.24678(5) 0.088(6) Uani 0.5 1 d PR A 1
H27A H 0.9242 0.2689 -0.2732 0.131 Uiso 0.5 1 calc PR A 1
H27B H 0.9158 0.1929 -0.2424 0.131 Uiso 0.5 1 calc PR A 1
H27C H 0.9407 0.1862 -0.268 0.131 Uiso 0.5 1 calc PR A 1
C28A C 0.9833(3) 0.2784(7) -0.1785(9) 0.073(4) Uani 0.5 1 d P A 1
H28D H 0.9803 0.3346 -0.1909 0.109 Uiso 0.5 1 calc PR A 1
H28E H 0.9867 0.2485 -0.2117 0.109 Uiso 0.5 1 calc PR A 1
H28F H 1.0003 0.2731 -0.1364 0.109 Uiso 0.5 1 calc PR A 1
C29A C 0.9144(3) 0.3498(11) -0.1767(9) 0.054(4) Uani 0.5 1 d P A 1
H29G H 0.9202 0.3865 -0.2027 0.08 Uiso 0.5 1 calc PR A 1
H29H H 0.9136 0.3784 -0.1399 0.08 Uiso 0.5 1 calc PR A 1
H29I H 0.8951 0.3275 -0.204 0.08 Uiso 0.5 1 calc PR A 1
C30A C 0.9652(3) 0.3550(7) -0.0878(6) 0.055(3) Uani 0.5 1 d P A 1
H30J H 0.9693 0.4002 -0.1099 0.083 Uiso 0.5 1 calc PR A 1
H30K H 0.9833 0.3245 -0.0645 0.083 Uiso 0.5 1 calc PR A 1
H30L H 0.958 0.3745 -0.0567 0.083 Uiso 0.5 1 calc PR A 1
C27B C 0.9575(3) 0.2394(7) -0.2406(6) 0.054(3) Uani 0.5 1 d P B 2
C28B C 0.9865(3) 0.2976(6) -0.1254(6) 0.052(3) Uani 0.5 1 d P C 2
C29B C 0.9017(2) 0.2499(9) -0.2291(6) 0.063(3) Uani 0.5 1 d P D 2
C30B C 0.9299(5) 0.3653(11) -0.1505(11) 0.073(6) Uani 0.5 1 d P E 2
I2A1 I 0.7382(2) 0.0623(7) 0.0459(4) 0.104(3) Uani 0.2 1 d P F 2
O1W O 1 -0.0728(3) 0.25 0.0666(16) Uani 1 2 d S G 2
H11W H 1.017 -0.0999 0.295 0.1 Uiso 1 1 d R G 2
C1N C 0.7532 -0.2873(3) -0.006 0.090(5) Uiso 0.5 1 d PRD . 2
C2N C 0.7829 -0.3076(3) 0.0526 0.151(9) Uiso 0.5 1 d PRD G 2
C4N C 0.8212 -0.2876(3) 0.1158 0.110(6) Uiso 0.5 1 d PRD G 2
C3N C 0.7923 -0.2520(3) 0.0647 0.211(14) Uiso 0.5 1 d PRD G 2
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -2 2 0.112
-15 -1 8 0.087
7 -18 -19 0.169
4 -1 1 0.084
-13 -1 -8 0.084
-5 1 -1 0.019
-4 7 8 0.014
-2 12 -13 0.06
0 0 -1 0.109
4 -11 -12 0.146
1 -5 5 0.098
7 -1 1 0.092
-15 2 -3 0.005
-3 0 -1 0.036
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
O2A Mn1A O6A 81.78(12) .
O2A Mn1A O1A 105.32(9) .
O6A Mn1A O1A 92.96(9) .
O2A Mn1A O3A 95.40(12) .
O6A Mn1A O3A 108.92(12) .
O1A Mn1A O3A 151.86(9) .
O2A Mn1A O5A 170.41(9) .
O6A Mn1A O5A 91.76(9) .
O1A Mn1A O5A 82.0 .
O3A Mn1A O5A 79.94(9) .
O2A Mn1A O4A 93.40(12) .
O6A Mn1A O4A 170.18(12) .
O1A Mn1A O4A 80.01(8) .
O3A Mn1A O4A 79.95(12) .
O5A Mn1A O4A 94.02(9) .
O1B Mn1B O6B 87.10(4) .
O1B Mn1B O3B 173.91(5) .
O6B Mn1B O3B 97.81(4) .
O1B Mn1B O2B 93.43(9) .
O6B Mn1B O2B 99.75(10) .
O3B Mn1B O2B 82.21(9) .
O1B Mn1B O4B 95.9 .
O6B Mn1B O4B 89.32(4) .
O3B Mn1B O4B 87.8 .
O2B Mn1B O4B 167.33(10) .
O1B Mn1B O5B 89.6 .
O6B Mn1B O5B 171.01(5) .
O3B Mn1B O5B 86.0 .
O2B Mn1B O5B 88.79(10) .
O4B Mn1B O5B 82.7 .
C9B O2B Mn1B 125.7(3) .
N5A O6A Mn1A 119.7(2) .
C3A O3A Mn1A 124.2(2) .
C6A O4A Mn1A 124.8(2) .
N1A O2A Mn1A 119.9(2) .
C19A C20A C21A 121.0(3) .
C19A C20A I1A 119.8(3) .
C21A C20A I1A 119.2(3) .
C17A N1A O2A 125.4(3) .
C17A N1A C11A 111.0(3) .
O2A N1A C11A 123.3(3) .
Mn1B O6B H6B1 128.4 .
Mn1B O6B H6B2 109.0 .
H6B1 O6B H6B2 110.6 .
Mn1B O1B H1B1 122.1 .
Mn1B O1B H1B2 133.2 .
H1B1 O1B H1B2 104.6 .
C19A C18A C23A 120.3 .
C19A C18A C17A 119.6 .
C23A C18A C17A 120.1 .
C23A C22A C21A 120.0 .
C23A C22A C24A 117.7 .
C21A C22A C24A 122.3 .
N1A C17A N2A 110.44(16) .
N1A C17A C18A 125.26(16) .
N2A C17A C18A 124.3 .
C1A O5A Mn1A 124.2 .
C2B O5B Mn1B 126.35(6) .
C7B O3B Mn1B 124.85(14) .
O7A N4A C24A 127.06(15) .
O7A N4A C26A 123.8(2) .
C24A N4A C26A 108.99(18) .
C8A O1A Mn1A 124.3(2) .
O5A C1A C2A 128.07(12) .
O5A C1A C5A 114.6 .
C2A C1A C5A 117.27(13) .
C17A N2A C12A 108.47(18) .
C4B O4B Mn1B 127.09(7) .
C18A C19A C20A 119.29(19) .
C18A C19A H19A 120.7 .
C20A C19A H19A 120.0 .
O3A C3A C2A 128.48(19) .
O3A C3A C4A 113.97(15) .
C2A C3A C4A 117.51(12) .
F1A C4A F3A 107.41(16) .
F1A C4A F2A 106.78(16) .
F3A C4A F2A 107.2 .
F1A C4A C3A 113.64(14) .
F3A C4A C3A 110.2 .
F2A C4A C3A 111.3 .
C20A C21A C22A 119.36(19) .
C20A C21A H21A 119.7 .
C22A C21A H21A 120.9 .
C41A C42A C43A 122.16(8) .
C41A C42A I2A 119.99(7) .
C43A C42A I2A 117.85(7) .
F1B C5B F3B 106.6 .
F1B C5B F2B 108.60(5) .
F3B C5B F2B 106.2 .
F1B C5B C4B 114.47(8) .
F3B C5B C4B 111.2 .
F2B C5B C4B 109.3 .
C37A N5A O6A 125.34(13) .
C37A N5A C31A 111.3 .
O6A N5A C31A 122.89(14) .
N5A C37A N6A 111.3(2) .
N5A C37A C38A 126.19(19) .
N6A C37A C38A 122.4(3) .
C11A C16A H16A 109.1 .
C11A C16A H16B 109.3 .
H16A C16A H16B 109.5 .
C11A C16A H16C 110.0 .
H16A C16A H16C 109.5 .
H16B C16A H16C 109.5 .
N3A C24A N4A 112.32(18) .
N3A C24A C22A 124.26(18) .
N4A C24A C22A 123.4 .
O4A C6A C7A 127.83(15) .
O4A C6A C10A 114.24(15) .
C7A C6A C10A 117.83(8) .
C12A C14A H14A 108.6 .
C12A C14A H14B 109.6 .
H14A C14A H14B 109.5 .
C12A C14A H14C 110.2 .
H14A C14A H14C 109.5 .
H14B C14A H14C 109.5 .
C22A C23A C18A 120.1 .
C22A C23A H23 119.7 .
C18A C23A H23 120.3 .
C7B C8B C9B 122.6(2) .
C7B C8B H8B1 118.7 .
C9B C8B H8B1 118.7 .
O2B C9B C8B 128.1(4) .
O2B C9B C10B 113.5(4) .
C8B C9B C10B 118.4(4) .
N7A C44A N8A 110.9(4) .
N7A C44A C40A 126.0(4) .
N8A C44A C40A 123.0(4) .
C2B C3B C4B 122.3(4) .
C2B C3B H3B1 118.8 .
C4B C3B H3B1 118.8 .
C39A C38A C43A 121.3(4) .
C39A C38A C37A 120.3(4) .
C43A C38A C37A 118.3(4) .
O1A C8A C7A 130.0(4) .
O1A C8A C9A 113.6(4) .
C7A C8A C9A 116.4(4) .
C24A N3A C25A 109.3(3) .
N1A C11A C15A 112.0(3) .
N1A C11A C16A 106.0(3) .
C15A C11A C16A 111.2(3) .
N1A C11A C12A 98.6(3) .
C15A C11A C12A 115.0(3) .
C16A C11A C12A 113.0(3) .
C28A C26A C25A 130.6(6) .
C28A C26A N4A 113.5(6) .
C25A C26A N4A 102.0(3) .
C28A C26A C27A 109.9(8) .
C25A C26A C27A 94.9(3) .
N4A C26A C27A 101.1(3) .
C11A C15A H15A 109.3 .
C11A C15A H15B 109.6 .
H15A C15A H15B 109.5 .
C11A C15A H15C 109.5 .
H15A C15A H15C 109.5 .
H15B C15A H15C 109.4 .
O3B C7B C8B 128.7(2) .
O3B C7B C6B 112.5(2) .
C8B C7B C6B 118.8(2) .
C3A C2A C1A 120.9(2) .
C3A C2A H2A1 119.5 .
C1A C2A H2A1 119.5 .
C44A N7A C45A 110.7(4) .
N2A C12A C13A 111.1(3) .
N2A C12A C14A 107.9(3) .
C13A C12A C14A 110.2(3) .
N2A C12A C11A 100.5(3) .
C13A C12A C11A 113.8(3) .
C14A C12A C11A 112.8(3) .
C37A N6A C34A 108.5(3) .
C42A C43A C38A 117.6(2) .
C42A C43A H43A 119.6 .
C38A C43A H43A 122.8 .
F9B C10B F7B 108.84(18) .
F9B C10B F8B 106.0(2) .
F7B C10B F8B 105.2(3) .
F9B C10B C9B 114.5(2) .
F7B C10B C9B 111.7(3) .
F8B C10B C9B 110.1(3) .
F9A C10A F7A 107.4(2) .
F9A C10A F8A 106.2(2) .
F7A C10A F8A 104.86(8) .
F9A C10A C6A 114.30(18) .
F7A C10A C6A 112.69(8) .
F8A C10A C6A 110.74(8) .
C39A C40A C41A 118.9 .
C39A C40A C44A 118.59(19) .
C41A C40A C44A 122.49(19) .
N7A C45A C49A 109.50(17) .
N7A C45A C48A 105.99(18) .
C49A C45A C48A 109.3 .
N7A C45A C46A 103.22(17) .
C49A C45A C46A 114.2 .
C48A C45A C46A 114.0 .
O8A N8A C44A 126.6(3) .
O8A N8A C46A 122.3(2) .
C44A N8A C46A 110.1(2) .
C42A C41A C40A 119.9 .
C42A C41A H41 119.4 .
C40A C41A H41 120.7 .
F10B C6B F11B 108.5(2) .
F10B C6B F12B 106.8(2) .
F11B C6B F12B 105.5 .
F10B C6B C7B 110.9(2) .
F11B C6B C7B 111.04(11) .
F12B C6B C7B 113.81(13) .
C8A C7A C6A 120.1(2) .
C8A C7A H7A 120.0 .
C6A C7A H7A 120.0 .
C12A C13A H13A 109.6 .
C12A C13A H13B 109.9 .
H13A C13A H13B 109.5 .
C12A C13A H13C 109.0 .
H13A C13A H13C 109.5 .
H13B C13A H13C 109.4 .
F6B C1B F4B 107.4 .
F6B C1B F5B 102.9 .
F4B C1B F5B 97.6 .
F6B C1B C2B 116.3 .
F4B C1B C2B 116.6 .
F5B C1B C2B 113.6 .
N5A C31A C33A 110.8 .
N5A C31A C32A 105.7 .
C33A C31A C32A 111.4 .
N5A C31A C34A 99.6 .
C33A C31A C34A 114.4 .
C32A C31A C34A 113.9 .
C36A C34A N6A 108.7(2) .
C36A C34A C35A 110.4 .
N6A C34A C35A 109.60(18) .
C36A C34A C31A 113.4 .
N6A C34A C31A 99.56(18) .
C35A C34A C31A 114.5 .
O5B C2B C3B 129.1(2) .
O5B C2B C1B 113.34(5) .
C3B C2B C1B 117.5(2) .
O4B C4B C3B 128.9(2) .
O4B C4B C5B 113.72(8) .
C3B C4B C5B 117.3(2) .
F10A C9A F12A 106.0(2) .
F10A C9A F11A 108.0(3) .
F12A C9A F11A 105.9(4) .
F10A C9A C8A 111.49(19) .
F12A C9A C8A 112.3(3) .
F11A C9A C8A 112.8(3) .
C38A C39A C40A 120.1(2) .
C38A C39A H39 119.3 .
C40A C39A H39 120.5 .
N8A C46A C47A 111.6 .
N8A C46A C50A 107.0 .
C47A C46A C50A 109.3 .
N8A C46A C45A 98.9 .
C47A C46A C45A 116.4 .
C50A C46A C45A 113.0 .
F4A C5A F5A 107.3(3) .
F4A C5A F6A 105.7(2) .
F5A C5A F6A 106.7(2) .
F4A C5A C1A 112.82(17) .
F5A C5A C1A 113.53(17) .
F6A C5A C1A 110.3 .
C34A C36A H36A 109.6 .
C34A C36A H36B 109.1 .
H36A C36A H36B 109.4 .
C34A C36A H36C 109.8 .
H36A C36A H36C 109.5 .
H36B C36A H36C 109.5 .
C31A C33A H33A 109.8 .
C31A C33A H33B 108.8 .
H33A C33A H33B 109.5 .
C31A C33A H33C 109.8 .
H33A C33A H33C 109.5 .
H33B C33A H33C 109.5 .
C29A C25A C26A 136.4(7) .
C29A C25A N3A 114.6(7) .
C26A C25A N3A 107.1(2) .
C29A C25A C30A 93.2(8) .
C26A C25A C30A 94.3(4) .
N3A C25A C30A 96.1(4) .
C45A C49A H49F 109.9 .
C45A C49A H49G 110.1 .
H49F C49A H49G 109.5 .
C45A C49A H49H 108.4 .
H49F C49A H49H 109.5 .
H49G C49A H49H 109.5 .
C31A C32A H32A 109.6 .
C31A C32A H32B 108.9 .
H32A C32A H32B 109.5 .
C31A C32A H32C 109.9 .
H32A C32A H32C 109.5 .
H32B C32A H32C 109.5 .
C46A C50A H50F 109.1 .
C46A C50A H50G 110.3 .
H50F C50A H50G 109.5 .
C46A C50A H50H 109.1 .
H50F C50A H50H 109.5 .
H50G C50A H50H 109.5 .
C34A C35A H35A 109.9 .
C34A C35A H35B 108.9 .
H35A C35A H35B 109.5 .
C34A C35A H35C 109.6 .
H35A C35A H35C 109.5 .
H35B C35A H35C 109.5 .
C45A C48A H48A 110.1 .
C45A C48A H48B 108.5 .
H48A C48A H48B 109.5 .
C45A C48A H48C 109.8 .
H48A C48A H48C 109.5 .
H48B C48A H48C 109.5 .
C46A C47A H47A 109.6 .
C46A C47A H47B 109.0 .
H47A C47A H47B 109.5 .
C46A C47A H47C 109.7 .
H47A C47A H47C 109.5 .
H47B C47A H47C 109.5 .
C1N C1N C2N 105.0 7_645
C1N C1N C3N 78.9 7_645
C2N C1N C3N 29.9 .
C3N C2N C1N 101.2 .
C3N C2N C4N 55.1 .
C1N C2N C4N 155.8 .
C3N C4N C2N 33.2 .
C2N C3N C4N 91.7 .
C2N C3N C1N 48.9 .
C4N C3N C1N 140.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1A C20A 2.095(5) .
I2A C42A 2.105(2) .
Mn1A O2A 2.126(3) .
Mn1A O6A 2.131(3) .
Mn1A O1A 2.1796 .
Mn1A O3A 2.183(3) .
Mn1A O5A 2.1890 .
Mn1A O4A 2.205(3) .
Mn1B O1B 2.1051 .
Mn1B O6B 2.1348(10) .
Mn1B O3B 2.1648 .
Mn1B O2B 2.173(3) .
Mn1B O4B 2.1764(10) .
Mn1B O5B 2.1795(10) .
F1A C4A 1.329(3) .
O2B C9B 1.250(6) .
O6A N5A 1.355(3) .
O3A C3A 1.250(3) .
O4A C6A 1.264(3) .
O2A N1A 1.349(5) .
C20A C19A 1.387(5) .
C20A C21A 1.388(5) .
O7A N4A 1.275(3) .
F7B C10B 1.324(4) .
N1A C17A 1.317(4) .
N1A C11A 1.501(5) .
O6B H6B1 1.0807 .
O6B H6B2 0.8685 .
O1B H1B1 0.8359 .
O1B H1B2 0.7974 .
C18A C19A 1.3827 .
C18A C23A 1.3957 .
C18A C17A 1.4730 .
C22A C23A 1.3823 .
C22A C21A 1.3920 .
C22A C24A 1.4887 .
C17A N2A 1.3567 .
F3B C5B 1.3193 .
F2B C5B 1.3417 .
F3A C4A 1.3301 .
O5A C1A 1.2507 .
O5B C2B 1.2529(12) .
O3B C7B 1.255(3) .
N4A C24A 1.4079 .
N4A C26A 1.481(5) .
O1A C8A 1.245(5) .
C1A C2A 1.397(3) .
C1A C5A 1.5244(12) .
N2A C12A 1.490(4) .
O4B C4B 1.2421(12) .
C19A H19A 0.9599 .
F2A C4A 1.3346 .
C3A C2A 1.393(3) .
C3A C4A 1.5441 .
C21A H21A 0.9600 .
C42A C41A 1.3755(12) .
C42A C43A 1.3825(11) .
C5B F1B 1.3172(12) .
C5B C4B 1.5442(12) .
F8A C10A 1.3354(12) .
F7A C10A 1.3290(11) .
N5A C37A 1.2958 .
N5A C31A 1.4990(11) .
C37A N6A 1.355(4) .
C37A C38A 1.484(5) .
C16A C11A 1.532(5) .
C16A H16A 0.9599 .
C16A H16B 0.9600 .
C16A H16C 0.9600 .
C24A N3A 1.270(4) .
C6A C7A 1.4043(11) .
C6A C10A 1.5122(12) .
F12B C6B 1.3365(12) .
C14A C12A 1.530(5) .
C14A H14A 0.9600 .
C14A H14B 0.9602 .
C14A H14C 0.9600 .
C23A H23 0.9600 .
C8B C7B 1.375(3) .
C8B C9B 1.394(5) .
C8B H8B1 0.9300 .
C9B C10B 1.528(5) .
C44A N7A 1.279(7) .
C44A N8A 1.396(5) .
C44A C40A 1.471(6) .
C3B C2B 1.386(6) .
C3B C4B 1.394(6) .
C3B H3B1 0.9300 .
C38A C39A 1.388(6) .
C38A C43A 1.398(5) .
F11A C9A 1.324(4) .
C8A C7A 1.397(6) .
C8A C9A 1.535(5) .
O8A N8A 1.274(4) .
F10B C6B 1.319(4) .
N3A C25A 1.488(4) .
F12A C9A 1.305(4) .
C11A C15A 1.512(5) .
C11A C12A 1.556(7) .
C26A C28A 1.456(12) .
C26A C25A 1.476(5) .
C26A C27A 1.629(6) .
C15A H15A 0.9600 .
C15A H15B 0.9601 .
C15A H15C 0.9602 .
C7B C6B 1.531(3) .
C2A H2A1 0.9300 .
F8B C10B 1.344(5) .
F9A C10A 1.325(3) .
F4A C5A 1.310(4) .
N7A C45A 1.481(4) .
F5A C5A 1.327(4) .
C12A C13A 1.521(5) .
N6A C34A 1.508(5) .
C43A H43A 0.9600 .
C10B F9B 1.3221 .
C40A C39A 1.3885 .
C40A C41A 1.4026 .
C45A C49A 1.5359 .
C45A C48A 1.5437 .
C45A C46A 1.5603 .
N8A C46A 1.4746 .
C41A H41 0.9601 .
C6B F11B 1.3328 .
C7A H7A 0.9300 .
F4B C1B 1.2294 .
C13A H13A 0.9601 .
C13A H13B 0.9600 .
C13A H13C 0.9603 .
C1B F6B 1.1914 .
C1B F5B 1.2666 .
C1B C2B 1.5076 .
C31A C33A 1.5148 .
C31A C32A 1.5397 .
C31A C34A 1.5606 .
C34A C36A 1.5046 .
C34A C35A 1.5202 .
F10A C9A 1.2946 .
F6A C5A 1.3303 .
C39A H39 0.9597 .
C46A C47A 1.5246 .
C46A C50A 1.5262 .
C36A H36A 0.9598 .
C36A H36B 0.9605 .
C36A H36C 0.9600 .
C33A H33A 0.9601 .
C33A H33B 0.9599 .
C33A H33C 0.9603 .
C25A C29A 1.410(17) .
C25A C30A 1.925(11) .
C49A H49F 0.9602 .
C49A H49G 0.9601 .
C49A H49H 0.9601 .
C32A H32A 0.9599 .
C32A H32B 0.9602 .
C32A H32C 0.9597 .
C50A H50F 0.9598 .
C50A H50G 0.9599 .
C50A H50H 0.9600 .
C35A H35A 0.9599 .
C35A H35B 0.9599 .
C35A H35C 0.9601 .
C48A H48A 0.9600 .
C48A H48B 0.9603 .
C48A H48C 0.9601 .
C47A H47A 0.9601 .
C47A H47B 0.9601 .
C47A H47C 0.9600 .
C27A H27A 0.9600 .
C27A H27B 0.9600 .
C27A H27C 0.9600 .
C28A H28D 0.9600 .
C28A H28E 0.9600 .
C28A H28F 0.9600 .
C29A H29G 0.9600 .
C29A H29H 0.9600 .
C29A H29I 0.9600 .
C30A H30J 0.9600 .
C30A H30K 0.9600 .
C30A H30L 0.9600 .
O1W H11W 1.0907 .
C1N C1N 1.326(9) 7_645
C1N C2N 1.5267 .
C1N C3N 1.9881 .
C2N C3N 1.0103 .
C2N C4N 1.8439 .
C4N C3N 1.5131 .
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
O1B Mn1B O2B C9B -150.4(4) .
O6B Mn1B O2B C9B 122.0(4) .
O3B Mn1B O2B C9B 25.4(4) .
O4B Mn1B O2B C9B -13.2(8) .
O5B Mn1B O2B C9B -60.8(4) .
O2A Mn1A O6A N5A -168.9(2) .
O1A Mn1A O6A N5A 86.1(2) .
O3A Mn1A O6A N5A -75.9(2) .
O5A Mn1A O6A N5A 4.0(2) .
O4A Mn1A O6A N5A 130.1(6) .
O2A Mn1A O3A C3A -152.6(3) .
O6A Mn1A O3A C3A 124.3(2) .
O1A Mn1A O3A C3A -14.9(4) .
O5A Mn1A O3A C3A 35.9(2) .
O4A Mn1A O3A C3A -60.1(3) .
O2A Mn1A O4A C6A -138.9(2) .
O6A Mn1A O4A C6A -78.7(8) .
O1A Mn1A O4A C6A -33.9(2) .
O3A Mn1A O4A C6A 126.2(3) .
O5A Mn1A O4A C6A 47.2(2) .
O6A Mn1A O2A N1A -179.6(3) .
O1A Mn1A O2A N1A -88.8(3) .
O3A Mn1A O2A N1A 72.0(3) .
O5A Mn1A O2A N1A 132.4(5) .
O4A Mn1A O2A N1A -8.2(3) .
Mn1A O2A N1A C17A 74.0(4) .
Mn1A O2A N1A C11A -112.5(4) .
O2A N1A C17A N2A -177.1(3) .
C11A N1A C17A N2A 8.8(3) .
O2A N1A C17A C18A 5.2(4) .
C11A N1A C17A C18A -168.9(2) .
C19A C18A C17A N1A -136.9(2) .
C23A C18A C17A N1A 43.0(2) .
C19A C18A C17A N2A 45.7 .
C23A C18A C17A N2A -134.3 .
O2A Mn1A O5A C1A -97.6(5) .
O6A Mn1A O5A C1A -145.00(8) .
O1A Mn1A O5A C1A 122.3 .
O3A Mn1A O5A C1A -36.09(9) .
O4A Mn1A O5A C1A 42.95(8) .
O1B Mn1B O5B C2B -114.60(7) .
O6B Mn1B O5B C2B -46.0(4) .
O3B Mn1B O5B C2B 69.68(9) .
O2B Mn1B O5B C2B 151.96(12) .
O4B Mn1B O5B C2B -18.64(9) .
O1B Mn1B O3B C7B 16.4(6) .
O6B Mn1B O3B C7B -127.00(16) .
O2B Mn1B O3B C7B -28.15(19) .
O4B Mn1B O3B C7B 143.98(16) .
O5B Mn1B O3B C7B 61.17(17) .
O2A Mn1A O1A C8A 125.4(3) .
O6A Mn1A O1A C8A -152.3(3) .
O3A Mn1A O1A C8A -10.5(3) .
O5A Mn1A O1A C8A -60.9(3) .
O4A Mn1A O1A C8A 34.6(3) .
Mn1A O5A C1A C2A 26.02(16) .
Mn1A O5A C1A C5A -156.14(7) .
N1A C17A N2A C12A 13.9(3) .
C18A C17A N2A C12A -168.37(19) .
O1B Mn1B O4B C4B 106.32(8) .
O6B Mn1B O4B C4B -166.66(6) .
O3B Mn1B O4B C4B -68.82(8) .
O2B Mn1B O4B C4B -30.7(5) .
O5B Mn1B O4B C4B 17.46(9) .
C23A C18A C19A C20A -1.2(2) .
C17A C18A C19A C20A 178.7(2) .
C21A C20A C19A C18A 2.2(4) .
I1A C20A C19A C18A -176.05(15) .
Mn1A O3A C3A C2A -25.7(4) .
Mn1A O3A C3A C4A 151.70(15) .
O3A C3A C4A F1A 163.0(3) .
C2A C3A C4A F1A -19.3(2) .
O3A C3A C4A F3A -76.42(17) .
C2A C3A C4A F3A 101.31(15) .
O3A C3A C4A F2A 42.37(17) .
C2A C3A C4A F2A -139.90(15) .
C19A C20A C21A C22A -1.5(4) .
I1A C20A C21A C22A 176.82(14) .
C23A C22A C21A C20A -0.3(2) .
C24A C22A C21A C20A 179.4(2) .
Mn1A O6A N5A C37A 71.5(2) .
Mn1A O6A N5A C31A -116.99(16) .
O6A N5A C37A N6A 179.9(3) .
C31A N5A C37A N6A 7.6(2) .
O6A N5A C37A C38A 2.7(3) .
C31A N5A C37A C38A -169.6(3) .
O7A N4A C24A N3A -179.9(3) .
C26A N4A C24A N3A 4.2(3) .
O7A N4A C24A C22A 1.2(2) .
C26A N4A C24A C22A -174.7(2) .
C23A C22A C24A N3A -23.7(3) .
C21A C22A C24A N3A 156.5(3) .
C23A C22A C24A N4A 155.0 .
C21A C22A C24A N4A -24.7 .
Mn1A O4A C6A C7A 23.0(3) .
Mn1A O4A C6A C10A -160.65(15) .
C21A C22A C23A C18A 1.3 .
C24A C22A C23A C18A -178.4 .
C19A C18A C23A C22A -0.6 .
C17A C18A C23A C22A 179.5 .
Mn1B O2B C9B C8B -16.3(7) .
Mn1B O2B C9B C10B 164.4(2) .
C7B C8B C9B O2B -3.1(7) .
C7B C8B C9B C10B 176.2(2) .
N5A C37A C38A C39A 48.4(5) .
N6A C37A C38A C39A -128.5(4) .
N5A C37A C38A C43A -134.3(3) .
N6A C37A C38A C43A 48.8(5) .
Mn1A O1A C8A C7A -25.2(6) .
Mn1A O1A C8A C9A 152.60(19) .
N4A C24A N3A C25A -1.6(4) .
C22A C24A N3A C25A 177.28(14) .
C17A N1A C11A C15A -147.3(3) .
O2A N1A C11A C15A 38.4(5) .
C17A N1A C11A C16A 91.2(3) .
O2A N1A C11A C16A -83.1(4) .
C17A N1A C11A C12A -25.8(4) .
O2A N1A C11A C12A 159.9(4) .
O7A N4A C26A C28A -36.0(9) .
C24A N4A C26A C28A 140.1(8) .
O7A N4A C26A C25A 179.2(2) .
C24A N4A C26A C25A -4.8(3) .
O7A N4A C26A C27A 81.6(4) .
C24A N4A C26A C27A -102.3(2) .
Mn1B O3B C7B C8B 22.8(4) .
Mn1B O3B C7B C6B -158.87(10) .
C9B C8B C7B O3B -0.6(4) .
C9B C8B C7B C6B -178.8(3) .
O3A C3A C2A C1A -2.6(4) .
C4A C3A C2A C1A -179.93(16) .
O5A C1A C2A C3A 2.4(3) .
C5A C1A C2A C3A -175.41(16) .
N8A C44A N7A C45A -4.9(5) .
C40A C44A N7A C45A 174.2(4) .
C17A N2A C12A C13A -149.8(2) .
C17A N2A C12A C14A 89.3(3) .
C17A N2A C12A C11A -29.0(3) .
N1A C11A C12A N2A 30.8(4) .
C15A C11A C12A N2A 150.0(3) .
C16A C11A C12A N2A -80.8(3) .
N1A C11A C12A C13A 149.5(3) .
C15A C11A C12A C13A -91.2(4) .
C16A C11A C12A C13A 38.0(4) .
N1A C11A C12A C14A -83.9(4) .
C15A C11A C12A C14A 35.4(5) .
C16A C11A C12A C14A 164.5(3) .
N5A C37A N6A C34A 13.8(4) .
C38A C37A N6A C34A -168.9(3) .
C41A C42A C43A C38A -0.2(3) .
I2A C42A C43A C38A 179.9(2) .
C39A C38A C43A C42A 0.8(5) .
C37A C38A C43A C42A -176.5(2) .
O2B C9B C10B F9B 178.7(3) .
C8B C9B C10B F9B -0.7(4) .
O2B C9B C10B F7B -57.0(5) .
C8B C9B C10B F7B 123.6(4) .
O2B C9B C10B F8B 59.4(5) .
C8B C9B C10B F8B -120.0(4) .
O4A C6A C10A F9A 164.1(3) .
C7A C6A C10A F9A -19.1(3) .
O4A C6A C10A F7A 41.10(19) .
C7A C6A C10A F7A -142.2 .
O4A C6A C10A F8A -76.01(18) .
C7A C6A C10A F8A 100.70(9) .
N7A C44A C40A C39A -24.1(6) .
N8A C44A C40A C39A 154.9(3) .
N7A C44A C40A C41A 153.7(4) .
N8A C44A C40A C41A -27.3(5) .
C44A N7A C45A C49A 140.7(3) .
C44A N7A C45A C48A -101.5(4) .
C44A N7A C45A C46A 18.6(4) .
N7A C44A N8A O8A 179.0(4) .
C40A C44A N8A O8A -0.1(6) .
N7A C44A N8A C46A -12.3(5) .
C40A C44A N8A C46A 168.6(3) .
C43A C42A C41A C40A 0.42(12) .
I2A C42A C41A C40A -179.73(7) .
C39A C40A C41A C42A -1.17(6) .
C44A C40A C41A C42A -179.0(2) .
O3B C7B C6B F10B 68.3(3) .
C8B C7B C6B F10B -113.1(3) .
O3B C7B C6B F11B -52.4(2) .
C8B C7B C6B F11B 126.15(17) .
O3B C7B C6B F12B -171.25(16) .
C8B C7B C6B F12B 7.3(2) .
O1A C8A C7A C6A -3.0(6) .
C9A C8A C7A C6A 179.25(19) .
O4A C6A C7A C8A 4.0(3) .
C10A C6A C7A C8A -172.2(2) .
C37A N5A C31A C33A -145.0 .
O6A N5A C31A C33A 42.42(18) .
C37A N5A C31A C32A 94.2 .
O6A N5A C31A C32A -78.39(18) .
C37A N5A C31A C34A -24.2 .
O6A N5A C31A C34A 163.27(18) .
C37A N6A C34A C36A 91.5(3) .
C37A N6A C34A C35A -147.8(2) .
C37A N6A C34A C31A -27.4(3) .
N5A C31A C34A C36A -86.5 .
C33A C31A C34A C36A 31.7 .
C32A C31A C34A C36A 161.4 .
N5A C31A C34A N6A 28.8(2) .
C33A C31A C34A N6A 147.0(2) .
C32A C31A C34A N6A -83.3(2) .
N5A C31A C34A C35A 145.6 .
C33A C31A C34A C35A -96.2 .
C32A C31A C34A C35A 33.5 .
Mn1B O5B C2B C3B 14.7(3) .
Mn1B O5B C2B C1B -165.3 .
C4B C3B C2B O5B 0.0(6) .
C4B C3B C2B C1B 180.0(3) .
F6B C1B C2B O5B 109.23(6) .
F4B C1B C2B O5B -19.20(6) .
F5B C1B C2B O5B -131.58(6) .
F6B C1B C2B C3B -70.8(3) .
F4B C1B C2B C3B 160.8(3) .
F5B C1B C2B C3B 48.4(3) .
Mn1B O4B C4B C3B -11.9(3) .
Mn1B O4B C4B C5B 168.2 .
C2B C3B C4B O4B -1.6(6) .
C2B C3B C4B C5B 178.3(3) .
F1B C5B C4B O4B 175.4 .
F3B C5B C4B O4B -63.65(9) .
F2B C5B C4B O4B 53.34(9) .
F1B C5B C4B C3B -4.5(3) .
F3B C5B C4B C3B 116.4(3) .
F2B C5B C4B C3B -126.6(3) .
O1A C8A C9A F10A -86.0(3) .
C7A C8A C9A F10A 92.2(3) .
O1A C8A C9A F12A 32.8(5) .
C7A C8A C9A F12A -149.0(4) .
O1A C8A C9A F11A 152.4(4) .
C7A C8A C9A F11A -29.5(5) .
C43A C38A C39A C40A -1.6(5) .
C37A C38A C39A C40A 175.7(2) .
C41A C40A C39A C38A 1.7(2) .
C44A C40A C39A C38A 179.6(3) .
O8A N8A C46A C47A -45.7(3) .
C44A N8A C46A C47A 145.1(2) .
O8A N8A C46A C50A 73.8(3) .
C44A N8A C46A C50A -95.5(2) .
O8A N8A C46A C45A -168.7(3) .
C44A N8A C46A C45A 22.0(2) .
N7A C45A C46A N8A -23.19(18) .
C49A C45A C46A N8A -142.0 .
C48A C45A C46A N8A 91.3 .
N7A C45A C46A C47A -142.70(18) .
C49A C45A C46A C47A 98.5 .
C48A C45A C46A C47A -28.2 .
N7A C45A C46A C50A 89.61(18) .
C49A C45A C46A C50A -29.2 .
C48A C45A C46A C50A -155.9 .
O5A C1A C5A F4A 28.4(3) .
C2A C1A C5A F4A -153.6(3) .
O5A C1A C5A F5A 150.7(3) .
C2A C1A C5A F5A -31.2(3) .
O5A C1A C5A F6A -89.6 .
C2A C1A C5A F6A 88.46(15) .
C28A C26A C25A C29A 64.8(15) .
N4A C26A C25A C29A -159.3(10) .
C27A C26A C25A C29A -56.8(11) .
C28A C26A C25A N3A -132.2(10) .
N4A C26A C25A N3A 3.8(4) .
C27A C26A C25A N3A 106.3(3) .
C28A C26A C25A C30A -34.4(11) .
N4A C26A C25A C30A 101.5(4) .
C27A C26A C25A C30A -156.0(4) .
C24A N3A C25A C29A 165.7(9) .
C24A N3A C25A C26A -1.6(4) .
C24A N3A C25A C30A -98.0(5) .
C1N C1N C2N C3N -30.01(17) 7_645
C1N C1N C2N C4N -41.65(17) 7_645
C3N C1N C2N C4N -11.6 .
C1N C2N C4N C3N 14.0 .
C1N C2N C3N C4N -174.2 .
C4N C2N C3N C1N 174.2 .
C2N C4N C3N C1N -6.8 .
C1N C1N C3N C2N 150.51(15) 7_645
C1N C1N C3N C4N 159.59(15) 7_645
C2N C1N C3N C4N 9.1 .
