#------------------------------------------------------------------------------
#$Date: 2019-11-23 01:29:50 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/64/4346420.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_4346420
loop_
_publ_author_name
'Cassaro, Rafael A Allão'
'Reis, Samira G.'
'Araujo, Thamyres S.'
'Lahti, Paul M.'
'Novak, Miguel A.'
'Vaz, Maria G. F.'
_publ_section_title
;
 A single-chain magnet with a very high blocking temperature and a strong
 coercive field.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9381
_journal_page_last               9383
_journal_paper_doi               10.1021/acs.inorgchem.5b01431
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C27 H21 F12 Mn N2 O6'
_chemical_formula_sum            'C27 H21 F12 Mn N2 O6'
_chemical_formula_weight         752.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-01 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 104.845(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.850(2)
_cell_length_b                   14.358(3)
_cell_length_c                   18.744(4)
_cell_measurement_reflns_used    2687
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.73
_cell_volume                     3082.7(11)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19643
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.248
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       needle
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²+9.5347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3073
_reflns_number_total             5383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01431_si_003.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4346420
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.974
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.29586(7) 0.75457(7) 0.18801(5) 0.0201(2) Uani 1 1 d . . . . .
O5 O 0.2572(3) 0.8372(3) 0.2728(2) 0.0275(10) Uani 1 1 d . . . . .
O6 O 0.3347(3) 0.6496(3) 0.2677(2) 0.0234(9) Uani 1 1 d . . . . .
O2 O 0.2688(3) 0.8705(3) 0.1132(2) 0.0253(10) Uani 1 1 d . . . . .
O3 O 0.3387(3) 0.6632(3) 0.1064(2) 0.0324(11) Uani 1 1 d . . . . .
F5 F 0.1964(3) 0.9970(3) 0.00853(19) 0.0440(10) Uani 1 1 d . . . . .
O1 O 0.4751(3) 0.7986(3) 0.2095(2) 0.0277(10) Uani 1 1 d . . . . .
N1 N 0.1989(4) 0.9141(3) 0.2618(2) 0.0218(11) Uani 1 1 d . . . . .
O4 O 0.1204(3) 0.7184(3) 0.1244(2) 0.0308(11) Uani 1 1 d . . . . .
N2 N 0.3457(4) 0.5609(3) 0.2586(2) 0.0196(11) Uani 1 1 d . . . . .
F4 F 0.2417(4) 0.8762(3) -0.0466(2) 0.0523(11) Uani 1 1 d . . . . .
F6 F 0.3597(4) 0.9925(3) -0.0217(2) 0.0588(12) Uani 1 1 d . . . . .
C4 C 0.3409(5) 0.8953(4) 0.0791(3) 0.0232(14) Uani 1 1 d . . . . .
C11 C 0.2421(5) 1.0000(4) 0.2545(3) 0.0207(12) Uani 1 1 d . . . . .
F9 F 0.3081(4) 0.6495(3) -0.0817(2) 0.0623(13) Uani 1 1 d . . . . .
F8 F 0.4594(4) 0.6472(5) 0.0076(3) 0.105(2) Uani 1 1 d . . . . .
C2 C 0.5184(5) 0.8367(4) 0.1628(3) 0.0295(15) Uani 1 1 d D . . . .
C5 C 0.2858(6) 0.9427(5) 0.0043(4) 0.0364(17) Uani 1 1 d . . . . .
C3 C 0.4611(5) 0.8825(4) 0.0976(3) 0.0293(15) Uani 1 1 d . . . . .
H3 H 0.5052 0.9052 0.0655 0.035 Uiso 1 1 calc R U . . .
F7 F 0.3476(5) 0.5297(4) -0.0154(3) 0.095(2) Uani 1 1 d . . . . .
C24 C 0.5354(6) 1.0865(5) 0.2308(5) 0.048(2) Uani 1 1 d . . . . .
C1 C 0.6514(6) 0.8284(5) 0.1794(4) 0.0458(18) Uani 1 1 d D U . . .
C7 C 0.2806(6) 0.6587(5) 0.0396(4) 0.0349(16) Uani 1 1 d . . . . .
C20 C 0.3410(7) 1.1037(5) 0.1490(4) 0.0434(19) Uani 1 1 d . . . . .
H20 H 0.2588 1.0949 0.1372 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3682(5) 1.0203(4) 0.2658(4) 0.0317(16) Uani 1 1 d . . . . .
C6 C 0.3509(7) 0.6226(6) -0.0129(4) 0.051(2) Uani 1 1 d . . . . .
C9 C 0.0932(5) 0.7067(5) 0.0561(4) 0.0363(17) Uani 1 1 d D . . . .
C19 C 0.4104(6) 1.0696(5) 0.2150(4) 0.0402(18) Uani 1 1 d . . . . .
C23 C 0.5805(8) 1.1323(6) 0.1803(6) 0.074(3) Uani 1 1 d . . . . .
H23 H 0.6624 1.1420 0.1908 0.089 Uiso 1 1 calc R U . . .
C26 C 0.5634(7) 1.0056(6) 0.3479(6) 0.069(3) Uani 1 1 d . . . . .
H26 H 0.6139 0.9828 0.3923 0.083 Uiso 1 1 calc R U . . .
C27 C 0.4438(6) 0.9886(6) 0.3315(4) 0.053(2) Uani 1 1 d . . . . .
H27 H 0.4127 0.9548 0.3657 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1635(6) 0.6793(5) 0.0113(4) 0.0402(18) Uani 1 1 d . . . . .
H8 H 0.1305 0.6744 -0.0404 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6058(7) 1.0550(6) 0.2995(6) 0.071(3) Uani 1 1 d . . . . .
H25 H 0.6867 1.0694 0.3120 0.085 Uiso 1 1 calc R U . . .
C21 C 0.3908(8) 1.1504(6) 0.1006(5) 0.062(2) Uani 1 1 d . . . . .
H21 H 0.3417 1.1736 0.0559 0.074 Uiso 1 1 calc R U . . .
C10 C -0.0365(7) 0.7267(6) 0.0174(4) 0.073(3) Uani 1 1 d D U . . .
C22 C 0.5106(9) 1.1647(7) 0.1149(6) 0.078(3) Uani 1 1 d . . . . .
H22 H 0.5432 1.1961 0.0803 0.094 Uiso 1 1 calc R U . . .
C12 C 0.4617(4) 0.5126(4) 0.2739(3) 0.0228(14) Uani 1 1 d . . . . .
C13 C 0.0746(5) 0.9199(4) 0.2676(3) 0.0263(15) Uani 1 1 d . . . . .
C17 C 0.0074(5) 0.8343(4) 0.2337(4) 0.0371(17) Uani 1 1 d . . . . .
H17A H -0.0732 0.8388 0.2378 0.056 Uiso 1 1 calc R U . . .
H17B H 0.0077 0.8300 0.1816 0.056 Uiso 1 1 calc R U . . .
H17C H 0.0443 0.7786 0.2599 0.056 Uiso 1 1 calc R U . . .
C16 C 0.0839(6) 0.9246(5) 0.3506(4) 0.0401(18) Uani 1 1 d . . . . .
H16A H 0.0054 0.9285 0.3586 0.060 Uiso 1 1 calc R U . . .
H16B H 0.1231 0.8686 0.3747 0.060 Uiso 1 1 calc R U . . .
H16C H 0.1290 0.9798 0.3716 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5003(5) 0.5015(5) 0.3574(3) 0.0396(17) Uani 1 1 d . . . . .
H14A H 0.5763 0.4701 0.3711 0.059 Uiso 1 1 calc R U . . .
H14B H 0.5070 0.5630 0.3807 0.059 Uiso 1 1 calc R U . . .
H14C H 0.4426 0.4641 0.3739 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5488(5) 0.5704(5) 0.2464(4) 0.0443(19) Uani 1 1 d . . . . .
H15A H 0.6239 0.5378 0.2569 0.066 Uiso 1 1 calc R U . . .
H15B H 0.5199 0.5800 0.1931 0.066 Uiso 1 1 calc R U . . .
H15C H 0.5590 0.6309 0.2715 0.066 Uiso 1 1 calc R U . . .
F10A F -0.0656(16) 0.8061(11) 0.0357(11) 0.177(6) Uani 0.335(9) 1 d D U P A 1
F12A F -0.0550(14) 0.7302(11) -0.0533(6) 0.065(4) Uani 0.335(9) 1 d D U P A 1
F11A F -0.1024(15) 0.6646(13) 0.0311(13) 0.191(7) Uani 0.335(9) 1 d D U P A 1
F10B F -0.1051(5) 0.7376(9) 0.0625(4) 0.092(4) Uani 0.665(9) 1 d D U P A 2
F12B F -0.0443(9) 0.8045(10) -0.0167(9) 0.191(7) Uani 0.665(9) 1 d D U P A 2
F11B F -0.0824(8) 0.6593(11) -0.0245(8) 0.177(6) Uani 0.665(9) 1 d D U P A 2
F1A F 0.6813(6) 0.7544(7) 0.1515(8) 0.117(4) Uani 0.741(7) 1 d D U P B 1
F2A F 0.7033(5) 0.9006(6) 0.1607(6) 0.077(3) Uani 0.741(7) 1 d D U P B 1
F3A F 0.7007(4) 0.8209(8) 0.2517(4) 0.085(3) Uani 0.741(7) 1 d D U P B 1
F2B F 0.6870(14) 0.842(3) 0.1172(9) 0.085(3) Uani 0.259(7) 1 d D U P B 2
F3B F 0.7066(15) 0.890(2) 0.2242(19) 0.117(4) Uani 0.259(7) 1 d D U P B 2
F1B F 0.6921(16) 0.7470(11) 0.1974(16) 0.077(3) Uani 0.259(7) 1 d D U P B 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O6 Mn1 O5 85.33(15) . .
O6 Mn1 O2 174.40(16) . .
O5 Mn1 O2 91.75(15) . .
O6 Mn1 O1 92.98(15) . .
O5 Mn1 O1 95.04(16) . .
O2 Mn1 O1 82.50(15) . .
O6 Mn1 O3 91.09(16) . .
O5 Mn1 O3 176.41(17) . .
O2 Mn1 O3 91.80(16) . .
O1 Mn1 O3 84.91(16) . .
O6 Mn1 O4 102.97(16) . .
O5 Mn1 O4 100.62(16) . .
O2 Mn1 O4 82.26(15) . .
O1 Mn1 O4 158.41(16) . .
O3 Mn1 O4 80.39(16) . .
N1 O5 Mn1 124.5(3) . .
N2 O6 Mn1 128.8(3) . .
C4 O2 Mn1 123.4(4) . .
C7 O3 Mn1 124.1(4) . .
C2 O1 Mn1 124.1(4) . .
O5 N1 C11 126.5(5) . .
O5 N1 C13 121.9(5) . .
C11 N1 C13 111.0(5) . .
C9 O4 Mn1 123.6(4) . .
O6 N2 C11 124.7(4) . 2_545
O6 N2 C12 123.2(4) . .
C11 N2 C12 111.5(5) 2_545 .
O2 C4 C3 129.0(6) . .
O2 C4 C5 114.0(5) . .
C3 C4 C5 116.9(5) . .
N2 C11 N1 108.6(5) 2 .
N2 C11 C18 127.5(6) 2 .
N1 C11 C18 123.8(5) . .
O1 C2 C3 128.5(5) . .
O1 C2 C1 114.2(5) . .
C3 C2 C1 117.3(5) . .
F6 C5 F5 108.5(6) . .
F6 C5 F4 107.1(5) . .
F5 C5 F4 106.4(5) . .
F6 C5 C4 114.1(5) . .
F5 C5 C4 111.2(5) . .
F4 C5 C4 109.1(5) . .
C4 C3 C2 121.1(5) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C23 C24 C25 122.6(8) . .
C23 C24 C19 119.8(9) . .
C25 C24 C19 117.6(7) . .
F3B C1 F1B 111.3(14) . .
F1A C1 F2A 110.7(7) . .
F1A C1 F3A 104.7(8) . .
F2A C1 F3A 103.0(7) . .
F3B C1 F2B 104.5(15) . .
F1B C1 F2B 100.2(13) . .
F1A C1 C2 111.2(6) . .
F3B C1 C2 114.0(10) . .
F1B C1 C2 115.1(10) . .
F2A C1 C2 114.7(6) . .
F3A C1 C2 111.9(5) . .
F2B C1 C2 110.2(8) . .
O3 C7 C8 127.3(6) . .
O3 C7 C6 113.9(6) . .
C8 C7 C6 118.8(6) . .
C21 C20 C19 120.2(7) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C19 C18 C27 120.8(6) . .
C19 C18 C11 122.2(6) . .
C27 C18 C11 117.0(6) . .
F8 C6 F9 108.3(7) . .
F8 C6 F7 107.5(7) . .
F9 C6 F7 105.0(6) . .
F8 C6 C7 112.3(6) . .
F9 C6 C7 113.2(6) . .
F7 C6 C7 110.2(7) . .
O4 C9 C8 128.6(6) . .
O4 C9 C10 114.8(6) . .
C8 C9 C10 116.6(6) . .
C18 C19 C20 124.0(6) . .
C18 C19 C24 118.4(7) . .
C20 C19 C24 117.6(7) . .
C24 C23 C22 121.8(9) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C25 C26 C27 118.5(9) . .
C25 C26 H26 120.7 . .
C27 C26 H26 120.7 . .
C26 C27 C18 121.5(8) . .
C26 C27 H27 119.3 . .
C18 C27 H27 119.3 . .
C9 C8 C7 121.9(6) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C26 C25 C24 123.1(8) . .
C26 C25 H25 118.4 . .
C24 C25 H25 118.4 . .
C20 C21 C22 122.2(9) . .
C20 C21 H21 118.9 . .
C22 C21 H21 118.9 . .
F11A C10 F10A 111.0(12) . .
F12B C10 F11B 113.0(10) . .
F11A C10 F12A 106.7(12) . .
F10A C10 F12A 105.1(11) . .
F12B C10 F10B 103.8(9) . .
F11B C10 F10B 104.3(8) . .
F11A C10 C9 111.5(11) . .
F10A C10 C9 110.3(10) . .
F12B C10 C9 109.4(8) . .
F11B C10 C9 111.3(8) . .
F12A C10 C9 112.1(9) . .
F10B C10 C9 114.8(6) . .
C23 C22 C21 118.4(9) . .
C23 C22 H22 120.8 . .
C21 C22 H22 120.8 . .
N2 C12 C15 110.7(5) . .
N2 C12 C14 105.3(5) . .
C15 C12 C14 110.8(5) . .
N2 C12 C13 100.3(4) . 2_545
C15 C12 C13 115.3(5) . 2_545
C14 C12 C13 113.4(5) . 2_545
N1 C13 C17 110.2(5) . .
N1 C13 C16 105.0(5) . .
C17 C13 C16 110.8(5) . .
N1 C13 C12 99.4(4) . 2
C17 C13 C12 116.1(5) . 2
C16 C13 C12 114.2(5) . 2
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 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 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O6 2.088(4) .
Mn1 O5 2.126(4) .
Mn1 O2 2.147(4) .
Mn1 O1 2.153(4) .
Mn1 O3 2.172(4) .
Mn1 O4 2.178(4) .
O5 N1 1.290(6) .
O6 N2 1.296(6) .
O2 C4 1.244(6) .
O3 C7 1.266(7) .
F5 C5 1.334(7) .
O1 C2 1.248(7) .
N1 C11 1.356(7) .
N1 C13 1.507(7) .
O4 C9 1.249(7) .
N2 C11 1.333(7) 2_545
N2 C12 1.500(7) .
F4 C5 1.356(8) .
F6 C5 1.317(7) .
C4 C3 1.389(8) .
C4 C5 1.544(8) .
C11 N2 1.333(7) 2
C11 C18 1.484(8) .
F9 C6 1.317(8) .
F8 C6 1.293(9) .
C2 C3 1.400(8) .
C2 C1 1.531(9) .
C3 H3 0.9500 .
F7 C6 1.335(9) .
C24 C23 1.369(11) .
C24 C25 1.417(12) .
C24 C19 1.454(9) .
C1 F1A 1.274(9) .
C1 F3B 1.276(13) .
C1 F1B 1.277(13) .
C1 F2A 1.298(8) .
C1 F3A 1.335(8) .
C1 F2B 1.351(12) .
C7 C8 1.386(9) .
C7 C6 1.533(9) .
C20 C21 1.378(9) .
C20 C19 1.387(10) .
C20 H20 0.9500 .
C18 C19 1.378(9) .
C18 C27 1.401(9) .
C9 C8 1.383(9) .
C9 C10 1.549(10) .
C23 C22 1.372(13) .
C23 H23 0.9500 .
C26 C25 1.346(12) .
C26 C27 1.393(10) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C8 H8 0.9500 .
C25 H25 0.9500 .
C21 C22 1.390(12) .
C21 H21 0.9500 .
C10 F11A 1.254(13) .
C10 F10A 1.263(13) .
C10 F12B 1.277(11) .
C10 F11B 1.277(10) .
C10 F12A 1.288(12) .
C10 F10B 1.324(9) .
C22 H22 0.9500 .
C12 C15 1.514(8) .
C12 C14 1.522(8) .
C12 C13 1.546(9) 2_545
C13 C17 1.513(8) .
C13 C16 1.534(8) .
C13 C12 1.546(9) 2
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 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
_geom_torsion_site_symmetry_4
Mn1 O5 N1 C11 -84.5(6) . .
Mn1 O5 N1 C13 105.4(5) . .
Mn1 O6 N2 C11 -87.0(6) . 2_545
Mn1 O6 N2 C12 103.4(5) . .
Mn1 O2 C4 C3 -25.7(9) . .
Mn1 O2 C4 C5 151.1(4) . .
O5 N1 C11 N2 177.9(5) . 2
C13 N1 C11 N2 -11.1(6) . 2
O5 N1 C11 C18 -6.4(9) . .
C13 N1 C11 C18 164.5(5) . .
Mn1 O1 C2 C3 19.9(9) . .
Mn1 O1 C2 C1 -158.0(4) . .
O2 C4 C5 F6 161.2(5) . .
C3 C4 C5 F6 -21.5(8) . .
O2 C4 C5 F5 38.1(8) . .
C3 C4 C5 F5 -144.7(6) . .
O2 C4 C5 F4 -79.0(6) . .
C3 C4 C5 F4 98.2(7) . .
O2 C4 C3 C2 -0.5(11) . .
C5 C4 C3 C2 -177.3(6) . .
O1 C2 C3 C4 3.8(11) . .
C1 C2 C3 C4 -178.3(6) . .
O1 C2 C1 F1A 88.7(10) . .
C3 C2 C1 F1A -89.4(10) . .
O1 C2 C1 F3B -84(2) . .
C3 C2 C1 F3B 98(2) . .
O1 C2 C1 F1B 46.8(17) . .
C3 C2 C1 F1B -131.4(16) . .
O1 C2 C1 F2A -144.7(8) . .
C3 C2 C1 F2A 37.1(10) . .
O1 C2 C1 F3A -27.9(10) . .
C3 C2 C1 F3A 153.9(8) . .
O1 C2 C1 F2B 159.2(18) . .
C3 C2 C1 F2B -18.9(19) . .
Mn1 O3 C7 C8 -26.1(10) . .
Mn1 O3 C7 C6 156.2(5) . .
N2 C11 C18 C19 -55.1(9) 2 .
N1 C11 C18 C19 130.1(7) . .
N2 C11 C18 C27 123.6(7) 2 .
N1 C11 C18 C27 -51.2(8) . .
O3 C7 C6 F8 -33.1(10) . .
C8 C7 C6 F8 149.0(8) . .
O3 C7 C6 F9 -156.2(6) . .
C8 C7 C6 F9 26.0(10) . .
O3 C7 C6 F7 86.7(8) . .
C8 C7 C6 F7 -91.2(8) . .
Mn1 O4 C9 C8 26.5(10) . .
Mn1 O4 C9 C10 -153.0(5) . .
C27 C18 C19 C20 -179.5(7) . .
C11 C18 C19 C20 -0.8(10) . .
C27 C18 C19 C24 1.0(10) . .
C11 C18 C19 C24 179.7(6) . .
C21 C20 C19 C18 -178.4(7) . .
C21 C20 C19 C24 1.1(10) . .
C23 C24 C19 C18 177.7(7) . .
C25 C24 C19 C18 -3.0(10) . .
C23 C24 C19 C20 -1.9(10) . .
C25 C24 C19 C20 177.5(7) . .
C25 C24 C23 C22 -178.1(8) . .
C19 C24 C23 C22 1.2(12) . .
C25 C26 C27 C18 1.2(13) . .
C19 C18 C27 C26 -0.1(11) . .
C11 C18 C27 C26 -178.8(7) . .
O4 C9 C8 C7 1.1(12) . .
C10 C9 C8 C7 -179.4(7) . .
O3 C7 C8 C9 -1.5(12) . .
C6 C7 C8 C9 176.1(7) . .
C27 C26 C25 C24 -3.4(14) . .
C23 C24 C25 C26 -176.4(8) . .
C19 C24 C25 C26 4.3(12) . .
C19 C20 C21 C22 0.4(12) . .
O4 C9 C10 F11A -72.2(14) . .
C8 C9 C10 F11A 108.2(14) . .
O4 C9 C10 F10A 51.6(14) . .
C8 C9 C10 F10A -128.0(13) . .
O4 C9 C10 F12B 105.0(11) . .
C8 C9 C10 F12B -74.5(12) . .
O4 C9 C10 F11B -129.4(11) . .
C8 C9 C10 F11B 51.0(12) . .
O4 C9 C10 F12A 168.2(9) . .
C8 C9 C10 F12A -11.3(12) . .
O4 C9 C10 F10B -11.2(11) . .
C8 C9 C10 F10B 169.2(9) . .
C24 C23 C22 C21 0.3(14) . .
C20 C21 C22 C23 -1.2(13) . .
O6 N2 C12 C15 -41.4(7) . .
C11 N2 C12 C15 147.7(5) 2_545 .
O6 N2 C12 C14 78.4(6) . .
C11 N2 C12 C14 -92.5(6) 2_545 .
O6 N2 C12 C13 -163.7(4) . 2_545
C11 N2 C12 C13 25.4(6) 2_545 2_545
O5 N1 C13 C17 -40.3(7) . .
C11 N1 C13 C17 148.3(5) . .
O5 N1 C13 C16 79.0(6) . .
C11 N1 C13 C16 -92.4(6) . .
O5 N1 C13 C12 -162.7(5) . 2
C11 N1 C13 C12 25.8(6) . 2
