#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:40:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179388 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/85/4328556.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_4328556
loop_
_publ_author_name
'Maria G. F. Vaz'
'Rafael A. Allão'
'Handan Akpinar'
'John A. Schlueter'
'Sauli Santos'
'Paul M. Lahti'
'Miguel A. Novak'
_publ_contact_author_address
;
Universidade Federal Fluminense - Instituto de Quimica
Outeiro de Sao Joao Batista, s/n
Niteroi - Rio de Janeiro
Brazil
;
_publ_contact_author_email       mariavaz@vm.uff.br
_publ_contact_author_name        'Maria G. F. Vaz'
_publ_section_title
;
 Magnetic Mn and Co Complexes with a Large Polycyclic Aromatic Substituted
 Nitronylnitroxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3138
_journal_page_last               3145
_journal_paper_doi               10.1021/ic202623p
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C36.66 H31.16 Cl0.48 F12 Mn N2 O6'
_chemical_formula_weight         895.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 cif file'
_audit_update_record
;
2011-10-24 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.904(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3999(17)
_cell_length_b                   13.8208(19)
_cell_length_c                   25.309(4)
_cell_measurement_reflns_used    4103
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.296
_cell_measurement_theta_min      2.277
_cell_volume                     3928.2(10)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'Diamond 3.1a (Crystal Impact, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'three circle goniometer with fixed chi'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35746
_diffrn_reflns_theta_full        10.83
_diffrn_reflns_theta_max         10.83
_diffrn_reflns_theta_min         0.95
_diffrn_source_type              'APS 15-ID'
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       rod
_exptl_crystal_F_000             1817
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         3027
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.999
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.1009
_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)+(0.0599P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2458
_reflns_number_gt                2352
_reflns_number_total             3027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202623p_si_002_1.cif
_cod_data_source_block           Mn(hfac)2(PyrNN)(solv)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328556
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mn1 Mn 0.52090(18) 0.25867(13) 0.19801(7) 0.0416(8) Uani 1 1 d . . .
C1 C 0.896(2) 0.2011(19) 0.2005(11) 0.117(9) Uani 1 1 d . . .
F1 F 0.9620(14) 0.1626(19) 0.1733(7) 0.286(14) Uani 1 1 d . . .
F2 F 0.9267(10) 0.2968(14) 0.2005(7) 0.185(7) Uani 1 1 d . . .
F3 F 0.9401(11) 0.1851(9) 0.2516(6) 0.135(4) Uani 1 1 d . . .
C2 C 0.7633(18) 0.1852(11) 0.1826(10) 0.075(5) Uani 1 1 d . . .
O1 O 0.7024(9) 0.2101(6) 0.2168(4) 0.058(3) Uani 1 1 d . . .
C3 C 0.727(2) 0.1484(11) 0.1326(9) 0.081(6) Uani 1 1 d . . .
H3 H 0.7844 0.1311 0.1109 0.098 Uiso 1 1 calc R . .
C4 C 0.611(2) 0.1370(12) 0.1141(7) 0.086(6) Uani 1 1 d DU . .
O2 O 0.5202(11) 0.1551(7) 0.1351(4) 0.091(4) Uani 1 1 d . . .
C5 C 0.590(2) 0.0831(19) 0.0605(10) 0.167(10) Uani 1 1 d DU . .
F4 F 0.551(3) -0.0044(19) 0.0657(9) 0.52(3) Uani 1 1 d D . .
F5 F 0.6649(14) 0.0875(9) 0.0287(5) 0.184(7) Uani 1 1 d D . .
F6 F 0.4946(14) 0.1247(12) 0.0311(5) 0.167(5) Uani 1 1 d DU . .
C6 C 0.6638(18) 0.4530(15) 0.0884(8) 0.084(5) Uani 1 1 d . . .
F7 F 0.7581(11) 0.3943(7) 0.0896(4) 0.108(4) Uani 1 1 d . . .
F8 F 0.6288(11) 0.4823(8) 0.0391(4) 0.131(4) Uani 1 1 d . . .
F9 F 0.7076(8) 0.5295(6) 0.1181(4) 0.086(3) Uani 1 1 d . . .
C7 C 0.5653(16) 0.4050(10) 0.1140(7) 0.057(4) Uani 1 1 d U . .
O3 O 0.6013(8) 0.3767(5) 0.1615(4) 0.047(2) Uani 1 1 d . . .
C8 C 0.4583(18) 0.3925(10) 0.0835(6) 0.073(5) Uani 1 1 d . . .
H8 H 0.4463 0.4141 0.0473 0.087 Uiso 1 1 calc R . .
C9 C 0.3609(16) 0.3476(11) 0.1033(7) 0.070(5) Uani 1 1 d . . .
O4 O 0.3636(8) 0.3124(6) 0.1481(4) 0.061(3) Uani 1 1 d . . .
C10 C 0.245(2) 0.3393(15) 0.0660(9) 0.104(8) Uani 1 1 d . . .
F10 F 0.2349(11) 0.2552(10) 0.0414(4) 0.138(5) Uani 1 1 d . . .
F11 F 0.1495(12) 0.3376(8) 0.0914(5) 0.121(4) Uani 1 1 d . . .
F12 F 0.2203(12) 0.4055(10) 0.0294(5) 0.183(8) Uani 1 1 d . . .
C11 C 0.4745(13) 0.0025(11) 0.2405(5) 0.036(3) Uani 1 1 d . . .
O5 O 0.4168(7) 0.1643(6) 0.2357(3) 0.037(2) Uani 1 1 d . . .
O6 O 0.4690(9) -0.1664(7) 0.2289(3) 0.057(3) Uani 1 1 d . . .
N1 N 0.3963(10) 0.0731(9) 0.2246(4) 0.038(3) Uani 1 1 d . . .
N2 N 0.4213(10) -0.0816(9) 0.2207(4) 0.043(3) Uani 1 1 d . . .
C12 C 0.3123(14) -0.0664(9) 0.1805(6) 0.056(4) Uani 1 1 d . . .
C13 C 0.2215(14) -0.1448(11) 0.1837(7) 0.094(6) Uani 1 1 d . . .
H13A H 0.1938 -0.1405 0.2181 0.141 Uiso 1 1 calc R . .
H13B H 0.2580 -0.2083 0.1805 0.141 Uiso 1 1 calc R . .
H13C H 0.1539 -0.1365 0.1544 0.141 Uiso 1 1 calc R . .
C14 C 0.3515(15) -0.0680(10) 0.1257(6) 0.081(6) Uani 1 1 d . . .
H14A H 0.4091 -0.0160 0.1239 0.122 Uiso 1 1 calc R . .
H14B H 0.2820 -0.0586 0.0975 0.122 Uiso 1 1 calc R . .
H14C H 0.3886 -0.1305 0.1205 0.122 Uiso 1 1 calc R . .
C15 C 0.2763(11) 0.0372(10) 0.1983(5) 0.050(4) Uani 1 1 d . . .
C16 C 0.2235(12) 0.1034(10) 0.1524(6) 0.066(5) Uani 1 1 d . . .
H16A H 0.2750 0.1037 0.1252 0.100 Uiso 1 1 calc R . .
H16B H 0.2173 0.1692 0.1661 0.100 Uiso 1 1 calc R . .
H16C H 0.1441 0.0801 0.1364 0.100 Uiso 1 1 calc R . .
C17 C 0.2035(13) 0.0355(11) 0.2427(7) 0.077(5) Uani 1 1 d . . .
H17A H 0.2415 -0.0075 0.2714 0.116 Uiso 1 1 calc R . .
H17B H 0.1232 0.0119 0.2286 0.116 Uiso 1 1 calc R . .
H17C H 0.1987 0.1011 0.2569 0.116 Uiso 1 1 calc R . .
C18 C 0.6854(15) -0.0411(10) 0.2470(6) 0.055(4) Uani 1 1 d . . .
H18 H 0.6659 -0.0767 0.2146 0.066 Uiso 1 1 calc R . .
C19 C 0.5951(12) 0.0085(9) 0.2693(6) 0.040(3) Uani 1 1 d . . .
C20 C 0.6252(13) 0.0607(10) 0.3173(6) 0.046(4) Uani 1 1 d . . .
C21 C 0.5376(12) 0.1061(9) 0.3435(6) 0.040(3) Uani 1 1 d . . .
H21 H 0.4557 0.1025 0.3279 0.048 Uiso 1 1 calc R . .
C22 C 0.5716(16) 0.1544(11) 0.3906(7) 0.062(4) Uani 1 1 d . . .
H22 H 0.5118 0.1856 0.4064 0.075 Uiso 1 1 calc R . .
C23 C 0.8034(16) -0.0360(14) 0.2741(8) 0.082(6) Uani 1 1 d . . .
H23 H 0.8636 -0.0701 0.2601 0.098 Uiso 1 1 calc R . .
C24 C 0.8350(16) 0.0182(15) 0.3214(7) 0.076(5) Uani 1 1 d . . .
C25 C 0.7459(15) 0.0640(12) 0.3437(7) 0.062(4) Uani 1 1 d . . .
C26 C 0.7775(17) 0.1158(14) 0.3921(8) 0.071(5) Uani 1 1 d . . .
C27 C 0.690(2) 0.1607(13) 0.4170(7) 0.079(5) Uani 1 1 d . . .
C28 C 0.723(2) 0.2077(16) 0.4645(9) 0.109(7) Uani 1 1 d . . .
H28 H 0.6627 0.2370 0.4810 0.131 Uiso 1 1 calc R . .
C29 C 0.9576(18) 0.0223(17) 0.3478(10) 0.112(7) Uani 1 1 d . . .
H29 H 1.0178 -0.0081 0.3319 0.134 Uiso 1 1 calc R . .
C30 C 0.987(2) 0.069(3) 0.3942(11) 0.155(12) Uani 1 1 d . . .
H30 H 1.0671 0.0678 0.4121 0.186 Uiso 1 1 calc R . .
C31 C 0.898(2) 0.1207(19) 0.4185(9) 0.111(7) Uani 1 1 d . . .
C32 C 0.928(2) 0.171(2) 0.4674(11) 0.145(11) Uani 1 1 d . . .
H32 H 1.0086 0.1759 0.4849 0.173 Uiso 1 1 calc R . .
C33 C 0.839(3) 0.214(2) 0.4891(9) 0.144(11) Uani 1 1 d . . .
H33 H 0.8581 0.2483 0.5220 0.173 Uiso 1 1 calc R . .
C51 C 0.934(5) 0.062(3) 0.003(3) 0.72(14) Uani 0.50 1 d PDU . .
H51A H 0.9265 0.0959 0.0367 0.864 Uiso 0.50 1 calc PR A 1
H51B H 0.8769 0.0875 -0.0279 0.864 Uiso 0.50 1 calc PR A 1
C52A C 0.937(2) -0.0496(18) 0.0073(9) 0.166(10) Uiso 0.25 1 d PD B 1
H52A H 0.8639 -0.0785 -0.0135 0.200 Uiso 0.25 1 calc PR B 1
H52B H 1.0071 -0.0761 -0.0061 0.200 Uiso 0.25 1 calc PR B 1
C52B C 0.937(2) -0.0496(18) 0.0073(9) 0.166(10) Uiso 0.25 1 d P B 2
H52C H 1.0195 -0.0720 0.0108 0.250 Uiso 0.25 1 calc PR B 2
H52D H 0.8897 -0.0778 -0.0251 0.250 Uiso 0.25 1 calc PR B 2
H52E H 0.9039 -0.0699 0.0388 0.250 Uiso 0.25 1 calc PR B 2
C52C C 0.937(2) -0.0496(18) 0.0073(9) 0.166(10) Uiso 0.25 1 d P . 3
H52F H 0.9077 0.0168 -0.0017 0.200 Uiso 0.25 1 calc PR . 3
H52G H 0.8829 -0.0963 -0.0144 0.200 Uiso 0.25 1 calc PR . 3
C52D C 0.937(2) -0.0496(18) 0.0073(9) 0.166(10) Uiso 0.25 1 d P . 4
H52H H 0.8912 -0.0112 -0.0217 0.250 Uiso 0.25 1 calc PR . 4
H52I H 0.9380 -0.0165 0.0416 0.250 Uiso 0.25 1 calc PR . 4
H52J H 0.9000 -0.1134 0.0084 0.250 Uiso 0.25 1 calc PR . 4
C53 C 0.945(2) -0.0689(16) 0.0646(7) 0.037(6) Uani 0.50 1 d PDU . .
H53A H 0.9477 -0.0069 0.0843 0.045 Uiso 0.50 1 calc PR B 1
H53B H 1.0191 -0.1048 0.0780 0.045 Uiso 0.50 1 calc PR B 1
C54 C 0.841(3) -0.126(2) 0.0749(11) 0.089(11) Uani 0.50 1 d PDU B .
H54A H 0.7686 -0.0871 0.0635 0.106 Uiso 0.50 1 calc PR . .
H54B H 0.8350 -0.1844 0.0518 0.106 Uiso 0.50 1 calc PR . .
C55 C 0.842(3) -0.158(3) 0.1304(13) 0.119(15) Uani 0.50 1 d PDU . .
H55A H 0.8484 -0.1006 0.1542 0.143 Uiso 0.50 1 calc PR B .
H55B H 0.9128 -0.1992 0.1422 0.143 Uiso 0.50 1 calc PR . .
C56 C 0.729(3) -0.215(2) 0.1361(14) 0.097(12) Uani 0.50 1 d PDU B .
H56A H 0.6681 -0.2050 0.1041 0.146 Uiso 0.50 1 calc PR . .
H56B H 0.6985 -0.1928 0.1679 0.146 Uiso 0.50 1 calc PR . .
H56C H 0.7479 -0.2843 0.1398 0.146 Uiso 0.50 1 calc PR . .
C60 C 0.843(5) -0.218(3) 0.1396(15) 0.14(6) Uani 0.160(8) 1 d PDU . .
H60 H 0.9165 -0.2589 0.1469 0.162 Uiso 0.160(8) 1 calc PR . .
Cl61 Cl 0.764(2) -0.2421(19) 0.0751(10) 0.084(10) Uani 0.160(8) 1 d PDU . .
Cl62 Cl 0.748(2) -0.2476(16) 0.1840(9) 0.064(8) Uani 0.160(8) 1 d PDU . .
Cl63 Cl 0.883(2) -0.0948(18) 0.1470(10) 0.073(9) Uani 0.160(8) 1 d PDU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0550 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.2160 0.3560 '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
O5 Mn1 O6 81.7(4) . 2_655
O5 Mn1 O2 89.6(4) . .
O6 Mn1 O2 167.2(4) 2_655 .
O5 Mn1 O4 90.1(3) . .
O6 Mn1 O4 105.2(4) 2_655 .
O2 Mn1 O4 84.1(4) . .
O5 Mn1 O1 107.7(3) . .
O6 Mn1 O1 93.1(4) 2_655 .
O2 Mn1 O1 80.5(4) . .
O4 Mn1 O1 156.3(4) . .
O5 Mn1 O3 168.6(3) . .
O6 Mn1 O3 92.4(4) 2_655 .
O2 Mn1 O3 97.7(4) . .
O4 Mn1 O3 81.9(3) . .
O1 Mn1 O3 82.3(3) . .
F1 C1 F3 107.9(19) . .
F1 C1 F2 104(2) . .
F3 C1 F2 96(2) . .
F1 C1 C2 117(3) . .
F3 C1 C2 117(2) . .
F2 C1 C2 112.5(15) . .
O1 C2 C3 129.4(18) . .
O1 C2 C1 113(2) . .
C3 C2 C1 117(2) . .
C2 O1 Mn1 124.3(12) . .
C4 C3 C2 119.3(17) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
O2 C4 C3 131.5(16) . .
O2 C4 C5 117.1(19) . .
C3 C4 C5 111(2) . .
C4 O2 Mn1 123.0(10) . .
F5 C5 F4 113(2) . .
F5 C5 F6 101(2) . .
F4 C5 F6 101(2) . .
F5 C5 C4 121(2) . .
F4 C5 C4 111.5(19) . .
F6 C5 C4 106(2) . .
F8 C6 F7 108.8(16) . .
F8 C6 F9 108.3(15) . .
F7 C6 F9 104.1(16) . .
F8 C6 C7 114.2(17) . .
F7 C6 C7 111.6(15) . .
F9 C6 C7 109.3(14) . .
O3 C7 C8 128.6(14) . .
O3 C7 C6 113.1(15) . .
C8 C7 C6 118.1(16) . .
C7 O3 Mn1 123.3(9) . .
C7 C8 C9 122.5(13) . .
C7 C8 H8 118.7 . .
C9 C8 H8 118.7 . .
O4 C9 C8 126.5(15) . .
O4 C9 C10 115.7(16) . .
C8 C9 C10 117.7(16) . .
C9 O4 Mn1 124.6(11) . .
F12 C10 F10 107.2(17) . .
F12 C10 F11 105(2) . .
F10 C10 F11 101.2(16) . .
F12 C10 C9 117.4(17) . .
F10 C10 C9 112(2) . .
F11 C10 C9 113.3(17) . .
N1 C11 N2 106.3(11) . .
N1 C11 C19 129.6(13) . .
N2 C11 C19 124.0(12) . .
N1 O5 Mn1 126.7(6) . .
N2 O6 Mn1 123.0(7) . 2_645
O5 N1 C11 123.8(11) . .
O5 N1 C15 122.2(11) . .
C11 N1 C15 113.7(11) . .
O6 N2 C11 124.4(11) . .
O6 N2 C12 121.2(11) . .
C11 N2 C12 113.6(10) . .
N2 C12 C13 111.3(12) . .
N2 C12 C14 106.3(12) . .
C13 C12 C14 110.4(13) . .
N2 C12 C15 99.3(10) . .
C13 C12 C15 114.9(13) . .
C14 C12 C15 113.8(11) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 C17 104.4(11) . .
N1 C15 C16 110.6(11) . .
C17 C15 C16 112.5(12) . .
N1 C15 C12 99.5(10) . .
C17 C15 C12 113.8(11) . .
C16 C15 C12 114.7(12) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 118.6(14) . .
C23 C18 H18 120.7 . .
C19 C18 H18 120.7 . .
C20 C19 C18 120.1(13) . .
C20 C19 C11 122.4(13) . .
C18 C19 C11 117.5(14) . .
C19 C20 C25 119.6(14) . .
C19 C20 C21 122.5(14) . .
C25 C20 C21 117.7(15) . .
C22 C21 C20 120.1(14) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C27 123.5(16) . .
C21 C22 H22 118.3 . .
C27 C22 H22 118.3 . .
C18 C23 C24 121.8(15) . .
C18 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C25 C24 C23 119.3(16) . .
C25 C24 C29 120.6(18) . .
C23 C24 C29 120(2) . .
C24 C25 C26 119.1(18) . .
C24 C25 C20 120.5(16) . .
C26 C25 C20 120.3(17) . .
C27 C26 C25 121.1(17) . .
C27 C26 C31 118(2) . .
C25 C26 C31 121(2) . .
C28 C27 C22 123(2) . .
C28 C27 C26 120(2) . .
C22 C27 C26 117.2(16) . .
C27 C28 C33 122(2) . .
C27 C28 H28 119.1 . .
C33 C28 H28 119.1 . .
C30 C29 C24 120(2) . .
C30 C29 H29 119.9 . .
C24 C29 H29 119.9 . .
C29 C30 C31 122(2) . .
C29 C30 H30 119.1 . .
C31 C30 H30 119.1 . .
C32 C31 C26 120(2) . .
C32 C31 C30 122(2) . .
C26 C31 C30 118(2) . .
C33 C32 C31 119(2) . .
C33 C32 H32 120.6 . .
C31 C32 H32 120.6 . .
C28 C33 C32 121(2) . .
C28 C33 H33 119.4 . .
C32 C33 H33 119.4 . .
C52A C51 C52B 84(2) . 3_755
C52A C51 C52D 84(2) . 3_755
C52B C51 C52D 0(3) 3_755 3_755
C52A C51 C52C 84(2) . 3_755
C52B C51 C52C 0(3) 3_755 3_755
C52D C51 C52C 0(3) 3_755 3_755
C52A C51 C52A 84(2) . 3_755
C52B C51 C52A 0(3) 3_755 3_755
C52D C51 C52A 0(3) 3_755 3_755
C52C C51 C52A 0(3) 3_755 3_755
C52A C51 H51A 114.7 . .
C52B C51 H51A 114.7 3_755 .
C52D C51 H51A 114.7 3_755 .
C52C C51 H51A 114.7 3_755 .
C52A C51 H51A 114.7 3_755 .
C52A C51 H51B 114.7 . .
C52B C51 H51B 114.7 3_755 .
C52D C51 H51B 114.7 3_755 .
C52C C51 H51B 114.7 3_755 .
C52A C51 H51B 114.7 3_755 .
H51A C51 H51B 111.8 . .
C53 C52A C51 104(3) . .
C53 C52A H52A 110.9 . .
C51 C52A H52A 110.9 . .
C53 C52A H52B 110.9 . .
C51 C52A H52B 110.9 . .
H52A C52A H52B 108.9 . .
C52A C53 C54 111.0(18) . .
C52A C53 H53A 109.4 . .
C54 C53 H53A 109.4 . .
C52A C53 H53B 109.4 . .
C54 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
C55 C54 C53 117(2) . .
C55 C54 H54A 108.0 . .
C53 C54 H54A 108.0 . .
C55 C54 H54B 108.0 . .
C53 C54 H54B 108.0 . .
H54A C54 H54B 107.3 . .
C54 C55 C56 112(3) . .
C54 C55 H55A 109.2 . .
C56 C55 H55A 109.2 . .
C54 C55 H55B 109.2 . .
C56 C55 H55B 109.2 . .
H55A C55 H55B 107.9 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
Cl62 C60 Cl61 106(3) . .
Cl62 C60 Cl63 110(3) . .
Cl61 C60 Cl63 111(3) . .
Cl62 C60 H60 109.9 . .
Cl61 C60 H60 109.9 . .
Cl63 C60 H60 109.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O5 2.099(8) .
Mn1 O6 2.106(8) 2_655
Mn1 O2 2.140(9) .
Mn1 O4 2.141(10) .
Mn1 O1 2.149(10) .
Mn1 O3 2.156(8) .
C1 F1 1.23(2) .
C1 F3 1.32(2) .
C1 F2 1.37(3) .
C1 C2 1.52(3) .
C2 O1 1.25(2) .
C2 C3 1.36(2) .
C3 C4 1.34(2) .
C3 H3 0.9500 .
C4 O2 1.27(2) .
C4 C5 1.53(2) .
C5 F5 1.27(2) .
C5 F4 1.30(2) .
C5 F6 1.34(2) .
C6 F8 1.306(19) .
C6 F7 1.34(2) .
C6 F9 1.34(2) .
C6 C7 1.54(2) .
C7 O3 1.264(16) .
C7 C8 1.338(19) .
C8 C9 1.44(2) .
C8 H8 0.9500 .
C9 O4 1.230(16) .
C9 C10 1.49(2) .
C10 F12 1.298(19) .
C10 F10 1.31(2) .
C10 F11 1.36(2) .
C11 N1 1.337(15) .
C11 N2 1.365(15) .
C11 C19 1.443(18) .
O5 N1 1.304(12) .
O6 N2 1.293(13) .
O6 Mn1 2.106(8) 2_645
N1 C15 1.500(15) .
N2 C12 1.480(16) .
C12 C13 1.510(19) .
C12 C14 1.529(19) .
C12 C15 1.576(19) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.508(18) .
C15 C16 1.519(17) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C23 1.40(2) .
C18 C19 1.430(18) .
C18 H18 0.9500 .
C19 C20 1.405(18) .
C20 C25 1.422(18) .
C20 C21 1.434(18) .
C21 C22 1.364(18) .
C21 H21 0.9500 .
C22 C27 1.41(2) .
C22 H22 0.9500 .
C23 C24 1.40(2) .
C23 H23 0.9500 .
C24 C25 1.40(2) .
C24 C29 1.44(2) .
C25 C26 1.41(2) .
C26 C27 1.41(2) .
C26 C31 1.42(2) .
C27 C28 1.36(2) .
C28 C33 1.37(3) .
C28 H28 0.9500 .
C29 C30 1.33(3) .
C29 H29 0.9500 .
C30 C31 1.46(3) .
C30 H30 0.9500 .
C31 C32 1.41(3) .
C32 C33 1.37(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C51 C52A 1.55(3) .
C51 C52B 1.55(3) 3_755
C51 C52D 1.55(3) 3_755
C51 C52C 1.55(3) 3_755
C51 C52A 1.55(3) 3_755
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52A C53 1.46(2) .
C52A H52A 0.9900 .
C52A H52B 0.9900 .
C53 C54 1.48(2) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.47(3) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.54(3) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C60 Cl62 1.74(3) .
C60 Cl61 1.76(3) .
C60 Cl63 1.76(3) .
C60 H60 1.0000 .
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
F1 C1 C2 O1 167(2) .
F3 C1 C2 O1 37(2) .
F2 C1 C2 O1 -73(2) .
F1 C1 C2 C3 -14(3) .
F3 C1 C2 C3 -144.2(19) .
F2 C1 C2 C3 106(2) .
C3 C2 O1 Mn1 -27(2) .
C1 C2 O1 Mn1 151.8(12) .
O5 Mn1 O1 C2 120.3(11) .
O6 Mn1 O1 C2 -157.3(11) 2_655
O2 Mn1 O1 C2 33.8(11) .
O4 Mn1 O1 C2 -16.6(15) .
O3 Mn1 O1 C2 -65.4(11) .
O1 C2 C3 C4 1(3) .
C1 C2 C3 C4 -177.1(16) .
C2 C3 C4 O2 0(3) .
C2 C3 C4 C5 -172.7(17) .
C3 C4 O2 Mn1 23(3) .
C5 C4 O2 Mn1 -164.0(14) .
O5 Mn1 O2 C4 -139.6(14) .
O6 Mn1 O2 C4 -93(2) 2_655
O4 Mn1 O2 C4 130.2(14) .
O1 Mn1 O2 C4 -31.6(14) .
O3 Mn1 O2 C4 49.2(14) .
O2 C4 C5 F5 158(2) .
C3 C4 C5 F5 -28(3) .
O2 C4 C5 F4 -65(3) .
C3 C4 C5 F4 109(3) .
O2 C4 C5 F6 44(2) .
C3 C4 C5 F6 -142.1(18) .
F8 C6 C7 O3 179.6(14) .
F7 C6 C7 O3 55.7(19) .
F9 C6 C7 O3 -59(2) .
F8 C6 C7 C8 4(2) .
F7 C6 C7 C8 -120.0(17) .
F9 C6 C7 C8 125.5(16) .
C8 C7 O3 Mn1 22(2) .
C6 C7 O3 Mn1 -153.1(11) .
O5 Mn1 O3 C7 -79(2) .
O6 Mn1 O3 C7 -138.0(10) 2_655
O2 Mn1 O3 C7 49.9(11) .
O4 Mn1 O3 C7 -33.0(10) .
O1 Mn1 O3 C7 129.2(11) .
O3 C7 C8 C9 5(3) .
C6 C7 C8 C9 179.3(16) .
C7 C8 C9 O4 -3(3) .
C7 C8 C9 C10 178.9(17) .
C8 C9 O4 Mn1 -25(2) .
C10 C9 O4 Mn1 153.2(13) .
O5 Mn1 O4 C9 -153.6(11) .
O6 Mn1 O4 C9 125.0(11) 2_655
O2 Mn1 O4 C9 -64.0(11) .
O1 Mn1 O4 C9 -14.2(16) .
O3 Mn1 O4 C9 34.7(11) .
O4 C9 C10 F12 152(2) .
C8 C9 C10 F12 -30(3) .
O4 C9 C10 F10 -84(2) .
C8 C9 C10 F10 94.1(19) .
O4 C9 C10 F11 29(2) .
C8 C9 C10 F11 -152.5(16) .
O6 Mn1 O5 N1 -157.1(9) 2_655
O2 Mn1 O5 N1 13.5(9) .
O4 Mn1 O5 N1 97.6(8) .
O1 Mn1 O5 N1 -66.4(9) .
O3 Mn1 O5 N1 143.3(16) .
Mn1 O5 N1 C11 77.7(12) .
Mn1 O5 N1 C15 -109.7(10) .
N2 C11 N1 O5 -179.3(9) .
C19 C11 N1 O5 -3.5(19) .
N2 C11 N1 C15 7.6(13) .
C19 C11 N1 C15 -176.7(12) .
Mn1 O6 N2 C11 76.2(13) 2_645
Mn1 O6 N2 C12 -115.1(10) 2_645
N1 C11 N2 O6 -178.3(10) .
C19 C11 N2 O6 5.6(18) .
N1 C11 N2 C12 12.3(13) .
C19 C11 N2 C12 -163.7(12) .
O6 N2 C12 C13 43.9(17) .
C11 N2 C12 C13 -146.3(13) .
O6 N2 C12 C14 -76.3(13) .
C11 N2 C12 C14 93.4(12) .
O6 N2 C12 C15 165.4(10) .
C11 N2 C12 C15 -24.8(13) .
O5 N1 C15 C17 -77.6(13) .
C11 N1 C15 C17 95.7(12) .
O5 N1 C15 C16 43.7(16) .
C11 N1 C15 C16 -143.0(12) .
O5 N1 C15 C12 164.7(9) .
C11 N1 C15 C12 -22.0(13) .
N2 C12 C15 N1 25.3(11) .
C13 C12 C15 N1 144.2(13) .
C14 C12 C15 N1 -87.2(13) .
N2 C12 C15 C17 -85.2(12) .
C13 C12 C15 C17 33.7(17) .
C14 C12 C15 C17 162.3(13) .
N2 C12 C15 C16 143.4(11) .
C13 C12 C15 C16 -97.8(14) .
C14 C12 C15 C16 30.9(17) .
C23 C18 C19 C20 -0.2(19) .
C23 C18 C19 C11 179.7(12) .
N1 C11 C19 C20 51.4(19) .
N2 C11 C19 C20 -133.6(13) .
N1 C11 C19 C18 -128.5(14) .
N2 C11 C19 C18 46.5(17) .
C18 C19 C20 C25 0.0(18) .
C11 C19 C20 C25 -179.9(12) .
C18 C19 C20 C21 -175.5(11) .
C11 C19 C20 C21 4.6(19) .
C19 C20 C21 C22 178.8(12) .
C25 C20 C21 C22 3.2(18) .
C20 C21 C22 C27 -2(2) .
C19 C18 C23 C24 -2(2) .
C18 C23 C24 C25 3(2) .
C18 C23 C24 C29 -179.4(15) .
C23 C24 C25 C26 178.0(15) .
C29 C24 C25 C26 1(2) .
C23 C24 C25 C20 -4(2) .
C29 C24 C25 C20 179.3(15) .
C19 C20 C25 C24 2(2) .
C21 C20 C25 C24 177.6(14) .
C19 C20 C25 C26 -179.7(14) .
C21 C20 C25 C26 -4(2) .
C24 C25 C26 C27 -178.0(15) .
C20 C25 C26 C27 4(2) .
C24 C25 C26 C31 -1(2) .
C20 C25 C26 C31 -179.1(15) .
C21 C22 C27 C28 -178.8(15) .
C21 C22 C27 C26 1(2) .
C25 C26 C27 C28 178.0(16) .
C31 C26 C27 C28 1(3) .
C25 C26 C27 C22 -2(2) .
C31 C26 C27 C22 -179.6(15) .
C22 C27 C28 C33 -179.1(18) .
C26 C27 C28 C33 1(3) .
C25 C24 C29 C30 1(3) .
C23 C24 C29 C30 -176(2) .
C24 C29 C30 C31 -3(4) .
C27 C26 C31 C32 -2(3) .
C25 C26 C31 C32 -178.9(19) .
C27 C26 C31 C30 176.0(19) .
C25 C26 C31 C30 -1(3) .
C29 C30 C31 C32 -179(2) .
C29 C30 C31 C26 4(4) .
C26 C31 C32 C33 1(4) .
C30 C31 C32 C33 -176(2) .
C27 C28 C33 C32 -1(4) .
C31 C32 C33 C28 0(4) .
C52B C51 C52A C53 107(2) 3_755
C52D C51 C52A C53 107(2) 3_755
C52C C51 C52A C53 107(2) 3_755
C52A C51 C52A C53 107(2) 3_755
C51 C52A C53 C54 120(3) .
C52A C53 C54 C55 175(3) .
C53 C54 C55 C56 179(3) .
