#------------------------------------------------------------------------------
#$Date: 2015-12-07 05:31:40 +0200 (Mon, 07 Dec 2015) $
#$Revision: 170855 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/81/7118138.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_7118138
loop_
_publ_author_name
'Fitzpatrick, Anthony J.'
'Trzop, Eliza'
'Müller-Bunz, Helge'
'Dîrtu, Marinela M'
'Garcia, Yann'
'Collet, Eric'
'Morgan, Grace G.'
_publ_section_title
;
 Electronic vs. structural ordering in a manganese(iii) spin crossover
 complex.
;
_journal_issue                   99
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              17540
_journal_page_last               17543
_journal_paper_doi               10.1039/c5cc05129k
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C22 H24 Cl4 Mn N4 O2, 2(C F3 N0.5 O2 S)'
_chemical_formula_sum            'C24 H24 Cl4 F6 Mn N5 O6 S2'
_chemical_formula_weight         853.34
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-10-01 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                101.301(2)
_cell_angle_beta                 100.490(2)
_cell_angle_gamma                101.672(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7733(3)
_cell_length_b                   11.0266(4)
_cell_length_c                   15.5654(3)
_cell_measurement_reflns_used    12128
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      70.9970
_cell_measurement_theta_min      4.2130
_cell_modulation_dimension       1
_cell_volume                     1567.37(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'MERCURY 3.6(CCDC, 2015)'
_computing_publication_material  'MERCURY 3.6(CCDC, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldric, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0662
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0709268000
_diffrn_orient_matrix_UB_12      -0.1411198000
_diffrn_orient_matrix_UB_13      -0.0080255000
_diffrn_orient_matrix_UB_21      -0.1469432000
_diffrn_orient_matrix_UB_22      0.0206364000
_diffrn_orient_matrix_UB_23      -0.0407281000
_diffrn_orient_matrix_UB_31      0.0272661000
_diffrn_orient_matrix_UB_32      -0.0357126000
_diffrn_orient_matrix_UB_33      -0.0950652000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20617
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.100
_diffrn_reflns_theta_min         4.219
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.594
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut plate'
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.2515
_exptl_crystal_size_mid          0.1661
_exptl_crystal_size_min          0.0365
_refine_diff_density_max         1.878
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1011P)²+4.0653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.1864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5788
_reflns_number_total             6014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc05129k2.cif
_cod_data_source_block           1-120KCCDC1404709
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1567.37(8)
_cod_database_code               7118138
_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.
;
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.48786(6) 0.76221(7) 0.26504(4) 0.0312(2) Uani 1 1 d . . . . .
Cl1 Cl 0.45496(16) 0.13574(12) 0.01310(8) 0.0546(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19100(12) 0.51604(12) -0.00985(7) 0.0447(3) Uani 1 1 d . . . . .
Cl3 Cl 0.6243(2) 0.69529(14) 0.71909(8) 0.0755(5) Uani 1 1 d . . . . .
Cl4 Cl 0.76064(11) 1.04926(11) 0.53414(7) 0.0424(3) Uani 1 1 d . . . . .
O1 O 0.4258(3) 0.6647(3) 0.14469(19) 0.0363(6) Uani 1 1 d . . . . .
O2 O 0.5461(3) 0.8666(3) 0.38340(19) 0.0337(6) Uani 1 1 d . . . . .
N1 N 0.6551(4) 0.6844(4) 0.2804(3) 0.0388(8) Uani 1 1 d . . . . .
N2 N 0.6152(4) 0.9092(4) 0.2297(2) 0.0383(8) Uani 1 1 d . . . . .
H2 H 0.6236 0.8755 0.1669 0.046 Uiso 1 1 calc R . . . .
N3 N 0.3266(4) 0.8523(4) 0.2355(2) 0.0366(8) Uani 1 1 d . . . . .
H3 H 0.3175 0.9027 0.2941 0.044 Uiso 1 1 calc R . . . .
N4 N 0.3509(4) 0.6399(3) 0.3074(2) 0.0328(7) Uani 1 1 d . . . . .
C1 C 0.4335(5) 0.5456(4) 0.1175(3) 0.0359(9) Uani 1 1 d . . . . .
C2 C 0.3308(5) 0.4611(5) 0.0428(3) 0.0375(9) Uani 1 1 d . . . . .
C3 C 0.3354(5) 0.3368(5) 0.0116(3) 0.0431(10) Uani 1 1 d . . . . .
H3A H 0.2629 0.2819 -0.0376 0.052 Uiso 1 1 calc R . . . .
C4 C 0.4471(5) 0.2924(5) 0.0528(3) 0.0424(10) Uani 1 1 d . . . . .
C5 C 0.5508(5) 0.3702(5) 0.1242(3) 0.0431(11) Uani 1 1 d . . . . .
H5 H 0.6277 0.3390 0.1508 0.052 Uiso 1 1 calc R . . . .
C6 C 0.5444(5) 0.4959(5) 0.1584(3) 0.0392(10) Uani 1 1 d . . . . .
C7 C 0.6589(5) 0.5768(5) 0.2314(3) 0.0421(10) Uani 1 1 d . . . . .
H7 H 0.7443 0.5485 0.2445 0.051 Uiso 1 1 calc R . . . .
C8 C 0.7947(5) 0.7653(5) 0.3376(3) 0.0434(10) Uani 1 1 d . . . . .
H8A H 0.8639 0.7121 0.3466 0.052 Uiso 1 1 calc R . . . .
H8B H 0.7815 0.8054 0.3973 0.052 Uiso 1 1 calc R . . . .
C9 C 0.8525(5) 0.8679(5) 0.2920(3) 0.0445(11) Uani 1 1 d . . . . .
H9A H 0.8572 0.8264 0.2306 0.053 Uiso 1 1 calc R . . . .
H9B H 0.9516 0.9130 0.3259 0.053 Uiso 1 1 calc R . . . .
C10 C 0.7636(5) 0.9657(5) 0.2855(3) 0.0411(10) Uani 1 1 d . . . . .
H10A H 0.7586 1.0075 0.3468 0.049 Uiso 1 1 calc R . . . .
H10B H 0.8124 1.0324 0.2593 0.049 Uiso 1 1 calc R . . . .
C11 C 0.5342(5) 1.0096(5) 0.2264(3) 0.0444(11) Uani 1 1 d . . . . .
H11A H 0.5728 1.0674 0.1904 0.053 Uiso 1 1 calc R . . . .
H11B H 0.5444 1.0609 0.2880 0.053 Uiso 1 1 calc R . . . .
C12 C 0.3781(5) 0.9461(5) 0.1840(3) 0.0444(11) Uani 1 1 d . . . . .
H12A H 0.3211 1.0109 0.1857 0.053 Uiso 1 1 calc R . . . .
H12B H 0.3667 0.9019 0.1204 0.053 Uiso 1 1 calc R . . . .
C13 C 0.1806(5) 0.7726(5) 0.1878(3) 0.0416(10) Uani 1 1 d . . . . .
H13A H 0.1840 0.7278 0.1268 0.050 Uiso 1 1 calc R . . . .
H13B H 0.1146 0.8291 0.1807 0.050 Uiso 1 1 calc R . . . .
C14 C 0.1209(5) 0.6743(5) 0.2365(3) 0.0414(10) Uani 1 1 d . . . . .
H14A H 0.0216 0.6290 0.2030 0.050 Uiso 1 1 calc R . . . .
H14B H 0.1159 0.7196 0.2970 0.050 Uiso 1 1 calc R . . . .
C15 C 0.2080(4) 0.5755(5) 0.2474(3) 0.0375(9) Uani 1 1 d . . . . .
H15A H 0.1571 0.5098 0.2735 0.045 Uiso 1 1 calc R . . . .
H15B H 0.2192 0.5328 0.1879 0.045 Uiso 1 1 calc R . . . .
C16 C 0.3666(5) 0.6297(4) 0.3893(3) 0.0362(9) Uani 1 1 d . . . . .
H16 H 0.2962 0.5670 0.4020 0.043 Uiso 1 1 calc R . . . .
C17 C 0.4828(5) 0.7063(4) 0.4635(3) 0.0355(9) Uani 1 1 d . . . . .
C18 C 0.5004(5) 0.6671(5) 0.5447(3) 0.0435(10) Uani 1 1 d . . . . .
H18 H 0.4424 0.5889 0.5484 0.052 Uiso 1 1 calc R . . . .
C19 C 0.6028(6) 0.7435(5) 0.6186(3) 0.0502(12) Uani 1 1 d . . . . .
C20 C 0.6851(5) 0.8596(5) 0.6151(3) 0.0445(10) Uani 1 1 d . . . . .
H20 H 0.7562 0.9109 0.6664 0.053 Uiso 1 1 calc R . . . .
C21 C 0.6626(5) 0.8999(4) 0.5363(3) 0.0366(9) Uani 1 1 d . . . . .
C22 C 0.5631(4) 0.8246(4) 0.4575(3) 0.0333(8) Uani 1 1 d . . . . .
S2 S 1.0167(3) 0.9686(3) 0.8916(2) 0.0294(5) Uani 0.5 1 d . . P A -1
S2A S 1.0010(3) 0.9510(3) 0.9297(2) 0.0393(7) Uani 0.5 1 d . . P A -2
F4 F 1.0111(9) 0.7322(7) 0.8349(5) 0.063(2) Uani 0.510(8) 1 d . . P A 4
F4A F 1.1495(7) 0.7951(6) 0.8388(4) 0.0487(18) Uani 0.490(8) 1 d . . P A 3
F5 F 1.2008(7) 0.8230(6) 0.9384(6) 0.0574(19) Uani 0.510(8) 1 d . . P A 4
F5A F 1.1489(9) 0.8282(6) 0.9790(4) 0.0524(19) Uani 0.490(8) 1 d . . P A 3
F6 F 1.0082(7) 0.7354(6) 0.9727(4) 0.0561(19) Uani 0.510(8) 1 d . . P A 4
F6A F 0.9582(8) 0.7212(6) 0.8783(6) 0.057(2) Uani 0.490(8) 1 d . . P A 3
O5 O 1.1489(9) 1.0626(9) 0.9064(6) 0.044(2) Uani 0.5 1 d . . P A -1
O5A O 1.0830(17) 1.0240(13) 0.8778(8) 0.067(3) Uani 0.5 1 d . . P A -2
O6 O 0.9184(6) 0.9387(6) 0.8058(4) 0.0382(13) Uani 0.5 1 d . . P A -1
O6A O 0.8479(8) 0.9107(8) 0.9050(4) 0.0543(19) Uani 0.5 1 d . . P A -2
C24 C 1.0656(6) 0.8109(5) 0.9076(4) 0.0552(14) Uani 1 1 d . . . . .
N6 N 0.9288(7) 0.9819(7) 0.9679(5) 0.0358(15) Uani 0.5 1 d . . P A -1
S1 S 0.0919(4) 0.5211(3) 0.5844(2) 0.0837(12) Uani 0.534(4) 1 d D U P B 14
F1 F 0.2151(13) 0.7433(9) 0.5791(7) 0.127(4) Uani 0.534(4) 1 d D U P B 14
F3 F 0.0205(11) 0.7422(10) 0.6359(9) 0.121(4) Uani 0.534(4) 1 d D U P B 14
C23 C 0.1294(10) 0.6919(8) 0.6219(6) 0.062(3) Uani 0.534(4) 1 d D . P B 14
F2 F 0.2238(12) 0.7293(10) 0.6983(7) 0.130(4) Uani 0.534(4) 1 d D U P B 14
S1A S 0.0754(3) 0.6021(3) 0.57256(17) 0.0447(8) Uani 0.466(4) 1 d D . P B 13
F3A F -0.1796(6) 0.6411(6) 0.5272(5) 0.0602(19) Uani 0.466(4) 1 d D U P B 13
C23A C -0.0530(8) 0.6977(6) 0.5825(4) 0.0330(19) Uani 0.466(4) 1 d D . P B 13
F1A F -0.0173(8) 0.8073(6) 0.5608(8) 0.091(3) Uani 0.466(4) 1 d D U P B 13
F2A F -0.0815(13) 0.7172(11) 0.6626(5) 0.099(3) Uani 0.466(4) 1 d D U P B 13
O3A O 0.147(2) 0.6520(17) 0.5177(11) 0.176(6) Uani 0.466(4) 1 d D . P B 13
O4A O 0.1320(12) 0.6028(14) 0.6591(6) 0.148(5) Uani 0.466(4) 1 d D . P B 13
O3 O 0.0558(14) 0.4994(15) 0.6667(7) 0.148(5) Uani 0.534(4) 1 d D U P B 14
O4 O 0.2241(14) 0.4887(14) 0.5755(14) 0.176(6) Uani 0.534(4) 1 d D U P B 14
N5A N -0.0732(9) 0.5039(13) 0.5296(10) 0.0447(8) Uani 0.2330(19) 1 d D . P B 13
N5 N -0.0434(18) 0.4501(18) 0.5074(10) 0.0837(12) Uani 0.2670(19) 1 d D U P B
14
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.2907(4) 0.1502(5) 0.4357(5)
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 0 -10 0.0656 0.9614 0.0131 -10.0786 0.0108 0.2695 0.9839
-2 1 10 0.0895 -1.9537 0.9921 10.0833 -0.0824 -0.1031 -1.0473
-6 2 1 0.1070 -5.9760 2.0346 1.0406 0.1284 0.8777 -0.3345
5 -1 4 0.1226 5.0024 -1.0392 4.0004 -0.2403 -0.9194 -0.2068
6 -1 3 0.1218 5.9975 -1.0438 2.9872 -0.3021 -1.0245 -0.0832
6 -2 -2 0.1055 5.9723 -2.0327 -2.0478 -0.1203 -0.8361 0.4301
1 -7 1 0.0250 0.9571 -6.9997 1.0101 0.9118 -0.3262 0.1800
-1 7 -1 0.0116 -0.9571 6.9997 -1.0101 -0.9118 0.3262 -0.1800
3 -3 -8 0.0547 2.9470 -3.0001 -8.0722 0.2791 -0.1662 0.9549
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
O1 Mn1 N1 89.20(14) . .
O1 Mn1 N2 92.26(14) . .
O1 Mn1 N3 86.92(13) . .
O1 Mn1 N4 92.58(14) . .
O2 Mn1 O1 177.00(12) . .
O2 Mn1 N1 93.28(14) . .
O2 Mn1 N2 86.14(14) . .
O2 Mn1 N3 90.41(13) . .
O2 Mn1 N4 88.70(13) . .
N1 Mn1 N2 88.16(15) . .
N1 Mn1 N3 172.02(14) . .
N1 Mn1 N4 99.01(15) . .
N3 Mn1 N2 85.03(15) . .
N4 Mn1 N2 171.40(14) . .
N4 Mn1 N3 88.14(14) . .
C1 O1 Mn1 124.8(3) . .
C22 O2 Mn1 125.1(3) . .
C7 N1 Mn1 124.3(3) . .
C7 N1 C8 116.1(4) . .
C8 N1 Mn1 118.3(3) . .
Mn1 N2 H2 107.0 . .
C10 N2 Mn1 118.1(3) . .
C10 N2 H2 107.0 . .
C10 N2 C11 110.4(4) . .
C11 N2 Mn1 106.8(3) . .
C11 N2 H2 107.0 . .
Mn1 N3 H3 106.8 . .
C12 N3 Mn1 106.9(2) . .
C12 N3 H3 106.8 . .
C13 N3 Mn1 118.5(3) . .
C13 N3 H3 106.8 . .
C13 N3 C12 110.3(3) . .
C15 N4 Mn1 118.8(3) . .
C16 N4 Mn1 124.2(3) . .
C16 N4 C15 115.7(4) . .
O1 C1 C2 120.6(4) . .
O1 C1 C6 123.1(4) . .
C2 C1 C6 116.3(4) . .
C1 C2 Cl2 118.5(3) . .
C3 C2 Cl2 118.9(4) . .
C3 C2 C1 122.7(4) . .
C2 C3 H3A 120.4 . .
C2 C3 C4 119.3(5) . .
C4 C3 H3A 120.4 . .
C3 C4 Cl1 119.7(4) . .
C5 C4 Cl1 119.5(4) . .
C5 C4 C3 120.8(4) . .
C4 C5 H5 119.8 . .
C4 C5 C6 120.3(4) . .
C6 C5 H5 119.8 . .
C1 C6 C7 120.4(4) . .
C5 C6 C1 120.7(4) . .
C5 C6 C7 118.7(4) . .
N1 C7 C6 125.4(4) . .
N1 C7 H7 117.3 . .
C6 C7 H7 117.3 . .
N1 C8 H8A 109.8 . .
N1 C8 H8B 109.8 . .
N1 C8 C9 109.4(4) . .
H8A C8 H8B 108.3 . .
C9 C8 H8A 109.8 . .
C9 C8 H8B 109.8 . .
C8 C9 H9A 108.7 . .
C8 C9 H9B 108.7 . .
C8 C9 C10 114.2(4) . .
H9A C9 H9B 107.6 . .
C10 C9 H9A 108.7 . .
C10 C9 H9B 108.7 . .
N2 C10 C9 113.2(4) . .
N2 C10 H10A 108.9 . .
N2 C10 H10B 108.9 . .
C9 C10 H10A 108.9 . .
C9 C10 H10B 108.9 . .
H10A C10 H10B 107.8 . .
N2 C11 H11A 109.9 . .
N2 C11 H11B 109.9 . .
N2 C11 C12 108.8(4) . .
H11A C11 H11B 108.3 . .
C12 C11 H11A 109.9 . .
C12 C11 H11B 109.9 . .
N3 C12 C11 108.4(3) . .
N3 C12 H12A 110.0 . .
N3 C12 H12B 110.0 . .
C11 C12 H12A 110.0 . .
C11 C12 H12B 110.0 . .
H12A C12 H12B 108.4 . .
N3 C13 H13A 108.9 . .
N3 C13 H13B 108.9 . .
N3 C13 C14 113.3(4) . .
H13A C13 H13B 107.7 . .
C14 C13 H13A 108.9 . .
C14 C13 H13B 108.9 . .
C13 C14 H14A 108.6 . .
C13 C14 H14B 108.6 . .
C13 C14 C15 114.6(4) . .
H14A C14 H14B 107.6 . .
C15 C14 H14A 108.6 . .
C15 C14 H14B 108.6 . .
N4 C15 C14 109.3(4) . .
N4 C15 H15A 109.8 . .
N4 C15 H15B 109.8 . .
C14 C15 H15A 109.8 . .
C14 C15 H15B 109.8 . .
H15A C15 H15B 108.3 . .
N4 C16 H16 117.4 . .
N4 C16 C17 125.2(4) . .
C17 C16 H16 117.4 . .
C18 C17 C16 117.9(4) . .
C18 C17 C22 121.3(4) . .
C22 C17 C16 120.2(4) . .
C17 C18 H18 120.4 . .
C19 C18 C17 119.2(4) . .
C19 C18 H18 120.4 . .
C18 C19 Cl3 119.2(4) . .
C18 C19 C20 121.1(4) . .
C20 C19 Cl3 119.6(4) . .
C19 C20 H20 120.4 . .
C21 C20 C19 119.3(4) . .
C21 C20 H20 120.4 . .
C20 C21 Cl4 118.9(4) . .
C20 C21 C22 122.4(4) . .
C22 C21 Cl4 118.6(3) . .
O2 C22 C17 123.1(4) . .
O2 C22 C21 120.3(4) . .
C21 C22 C17 116.5(4) . .
O5 S2 C24 107.3(5) . .
O5 S2 N6 117.0(5) . .
O6 S2 O5 118.0(5) . .
O6 S2 C24 106.8(3) . .
O6 S2 N6 108.6(4) . .
N6 S2 C24 96.6(4) . .
O5A S2A C24 97.8(5) . .
O6A S2A O5A 121.6(7) . .
O6A S2A C24 106.8(4) . .
F4 C24 F5 115.5(7) . .
F4 C24 F6 100.4(7) . .
F5 C24 F6 97.8(6) . .
F5A C24 F4A 106.0(6) . .
F5A C24 F6A 124.1(8) . .
F6A C24 F4A 103.9(6) . .
O3 S1 C23 93.9(7) . .
O3 S1 N5 106.3(7) . .
O3 S1 N5 147.6(12) . 2_566
O4 S1 C23 107.7(7) . .
O4 S1 O3 111.0(9) . .
O4 S1 N5 100.8(13) . 2_566
O4 S1 N5 116.9(13) . .
N5 S1 C23 82.0(8) 2_566 .
N5 S1 C23 118.6(9) . .
N5 S1 N5 51.0(11) 2_566 .
F1 C23 S1 109.4(7) . .
F1 C23 F3 118.6(10) . .
F1 C23 F2 93.8(11) . .
F3 C23 S1 117.5(8) . .
F2 C23 S1 109.0(7) . .
F2 C23 F3 105.5(9) . .
O3A S1A C23A 101.8(8) . .
O3A S1A O4A 125.7(9) . .
O3A S1A N5A 117.9(11) . .
O3A S1A N5A 63.7(10) . 2_566
O4A S1A C23A 103.7(5) . .
O4A S1A N5A 130.3(9) . 2_566
O4A S1A N5A 114.4(7) . .
N5A S1A C23A 123.0(5) 2_566 .
N5A S1A C23A 76.2(7) . .
N5A S1A N5A 66.8(8) . 2_566
F3A C23A S1A 112.3(5) . .
F1A C23A S1A 114.0(6) . .
F1A C23A F3A 103.5(7) . .
F2A C23A S1A 112.6(5) . .
F2A C23A F3A 103.9(8) . .
F2A C23A F1A 109.7(9) . .
S1A O3A N5A 71.1(9) . 2_566
S1A N5A S1A 113.2(8) . 2_566
S1A N5A O3A 141.9(12) . 2_566
S1A N5A N5A 51.3(7) 2_566 2_566
S1A N5A N5A 62.0(3) . 2_566
O3A N5A S1A 45.2(5) 2_566 2_566
O3A N5A N5A 89.5(11) 2_566 2_566
S1 N5 S1 129.0(11) 2_566 .
N5 N5 S1 65.4(10) 2_566 2_566
N5 N5 S1 63.6(5) 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.888(3) .
Mn1 O2 1.888(3) .
Mn1 N1 1.993(3) .
Mn1 N2 2.065(4) .
Mn1 N3 2.056(3) .
Mn1 N4 1.996(4) .
Cl1 C4 1.739(5) .
Cl2 C2 1.741(4) .
Cl3 C19 1.739(4) .
Cl4 C21 1.740(4) .
O1 C1 1.320(5) .
O2 C22 1.320(5) .
N1 C7 1.290(6) .
N1 C8 1.484(6) .
N2 H2 1.0000 .
N2 C10 1.486(6) .
N2 C11 1.489(6) .
N3 H3 1.0000 .
N3 C12 1.492(6) .
N3 C13 1.487(6) .
N4 C15 1.480(5) .
N4 C16 1.285(5) .
C1 C2 1.413(7) .
C1 C6 1.416(6) .
C2 C3 1.374(7) .
C3 H3A 0.9500 .
C3 C4 1.388(7) .
C4 C5 1.365(7) .
C5 H5 0.9500 .
C5 C6 1.403(7) .
C6 C7 1.440(7) .
C7 H7 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.518(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.523(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.507(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.524(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.528(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16 0.9500 .
C16 C17 1.445(6) .
C17 C18 1.406(6) .
C17 C22 1.410(6) .
C18 H18 0.9500 .
C18 C19 1.377(7) .
C19 C20 1.383(7) .
C20 H20 0.9500 .
C20 C21 1.380(6) .
C21 C22 1.408(6) .
S2 O5 1.433(9) .
S2 O6 1.431(6) .
S2 C24 1.942(6) .
S2 N6 1.588(8) .
S2A O5A 1.475(12) .
S2A O6A 1.427(8) .
S2A C24 1.780(6) .
F4 C24 1.235(8) .
F4A C24 1.468(8) .
F5 C24 1.292(8) .
F5A C24 1.209(8) .
F6 C24 1.544(9) .
F6A C24 1.231(8) .
S1 C23 1.798(8) .
S1 O3 1.439(8) .
S1 O4 1.431(9) .
S1 N5 1.537(13) 2_566
S1 N5 1.560(5) .
F1 C23 1.275(8) .
F3 C23 1.328(9) .
C23 F2 1.301(8) .
S1A C23A 1.803(6) .
S1A O3A 1.330(8) .
S1A O4A 1.358(8) .
S1A N5A 1.773(15) 2_566
S1A N5A 1.567(5) .
F3A C23A 1.323(7) .
C23A F1A 1.315(8) .
C23A F2A 1.313(8) .
O3A N5A 1.68(2) 2_566
N5A S1A 1.773(15) 2_566
N5A O3A 1.68(2) 2_566
N5A N5A 1.85(3) 2_566
N5 S1 1.537(13) 2_566
N5 N5 1.33(3) 2_566
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 O1 C1 C2 149.2(3) . .
Mn1 O1 C1 C6 -32.5(5) . .
Mn1 O2 C22 C17 -30.2(5) . .
Mn1 O2 C22 C21 151.3(3) . .
Mn1 N1 C7 C6 -0.1(6) . .
Mn1 N1 C8 C9 -67.7(4) . .
Mn1 N2 C10 C9 56.6(4) . .
Mn1 N2 C11 C12 -40.3(4) . .
Mn1 N3 C12 C11 -40.8(4) . .
Mn1 N3 C13 C14 56.4(4) . .
Mn1 N4 C15 C14 -66.9(4) . .
Mn1 N4 C16 C17 1.5(6) . .
Cl1 C4 C5 C6 -178.6(3) . .
Cl2 C2 C3 C4 179.5(3) . .
Cl3 C19 C20 C21 -177.0(4) . .
Cl4 C21 C22 O2 0.7(6) . .
Cl4 C21 C22 C17 -177.9(3) . .
O1 C1 C2 Cl2 -2.1(5) . .
O1 C1 C2 C3 179.4(4) . .
O1 C1 C6 C5 -177.2(4) . .
O1 C1 C6 C7 -2.1(6) . .
N1 Mn1 O1 C1 38.6(3) . .
N1 Mn1 O2 C22 -59.9(3) . .
N1 C8 C9 C10 66.8(5) . .
N2 Mn1 O1 C1 126.7(3) . .
N2 Mn1 O2 C22 -147.8(3) . .
N2 C11 C12 N3 55.1(5) . .
N3 Mn1 O1 C1 -148.4(3) . .
N3 Mn1 O2 C22 127.2(3) . .
N3 C13 C14 C15 -62.0(5) . .
N4 Mn1 O1 C1 -60.4(3) . .
N4 Mn1 O2 C22 39.1(3) . .
N4 C16 C17 C18 -167.7(4) . .
N4 C16 C17 C22 20.3(7) . .
C1 C2 C3 C4 -1.9(6) . .
C1 C6 C7 N1 18.7(7) . .
C2 C1 C6 C5 1.2(6) . .
C2 C1 C6 C7 176.2(4) . .
C2 C3 C4 Cl1 -179.3(3) . .
C2 C3 C4 C5 0.7(6) . .
C3 C4 C5 C6 1.4(6) . .
C4 C5 C6 C1 -2.3(6) . .
C4 C5 C6 C7 -177.5(4) . .
C5 C6 C7 N1 -166.2(4) . .
C6 C1 C2 Cl2 179.5(3) . .
C6 C1 C2 C3 1.0(6) . .
C7 N1 C8 C9 99.7(5) . .
C8 N1 C7 C6 -166.6(4) . .
C8 C9 C10 N2 -62.9(5) . .
C10 N2 C11 C12 -169.8(3) . .
C11 N2 C10 C9 179.8(3) . .
C12 N3 C13 C14 -180.0(4) . .
C13 N3 C12 C11 -170.9(4) . .
C13 C14 C15 N4 65.6(5) . .
C15 N4 C16 C17 -165.5(4) . .
C16 N4 C15 C14 100.8(4) . .
C16 C17 C18 C19 -174.9(5) . .
C16 C17 C22 O2 -5.9(6) . .
C16 C17 C22 C21 172.7(4) . .
C17 C18 C19 Cl3 179.8(4) . .
C17 C18 C19 C20 2.1(8) . .
C18 C17 C22 O2 -177.6(4) . .
C18 C17 C22 C21 0.9(6) . .
C18 C19 C20 C21 0.8(9) . .
C19 C20 C21 Cl4 177.0(4) . .
C19 C20 C21 C22 -2.9(8) . .
C20 C21 C22 O2 -179.4(4) . .
C20 C21 C22 C17 2.0(7) . .
C22 C17 C18 C19 -2.9(7) . .
C23 S1 N5 S1 50(3) . 2_566
C23 S1 N5 N5 50(3) . 2_566
C23A S1A O3A N5A -121.1(7) . 2_566
C23A S1A N5A S1A 135.7(10) . 2_566
C23A S1A N5A O3A -178(2) . 2_566
C23A S1A N5A N5A 135.7(10) . 2_566
O3A S1A C23A F3A 97.4(11) . .
O3A S1A C23A F1A -19.9(12) . .
O3A S1A C23A F2A -145.8(12) . .
O3A S1A N5A S1A 39.4(14) . 2_566
O3A S1A N5A O3A 85(2) . 2_566
O3A S1A N5A N5A 39.4(14) . 2_566
O4A S1A C23A F3A -131.0(9) . .
O4A S1A C23A F1A 111.7(10) . .
O4A S1A C23A F2A -14.1(11) . .
O4A S1A O3A N5A 122.2(11) . 2_566
O4A S1A N5A S1A -125.3(10) . 2_566
O4A S1A N5A O3A -79(2) . 2_566
O4A S1A N5A N5A -125.3(10) . 2_566
O3 S1 C23 F1 155.6(10) . .
O3 S1 C23 F3 -65.4(10) . .
O3 S1 C23 F2 54.4(10) . .
O3 S1 N5 S1 153.6(19) . 2_566
O3 S1 N5 N5 153.6(19) . 2_566
O4 S1 C23 F1 42.2(13) . .
O4 S1 C23 F3 -178.9(12) . .
O4 S1 C23 F2 -59.1(13) . .
O4 S1 N5 S1 -82(2) . 2_566
O4 S1 N5 N5 -82(2) . 2_566
N5A S1A C23A F3A 31.1(9) 2_566 .
N5A S1A C23A F3A -18.8(8) . .
N5A S1A C23A F1A -86.1(9) 2_566 .
N5A S1A C23A F1A -136.1(10) . .
N5A S1A C23A F2A 98.1(11) . .
N5A S1A C23A F2A 148.0(9) 2_566 .
N5A S1A O3A N5A -40.6(14) . 2_566
N5A S1A N5A S1A -0.002(1) 2_566 2_566
N5A S1A N5A O3A 46.0(14) 2_566 2_566
N5 S1 C23 F1 -93.5(13) . .
N5 S1 C23 F1 -56.7(13) 2_566 .
N5 S1 C23 F3 45.5(14) . .
N5 S1 C23 F3 82.3(13) 2_566 .
N5 S1 C23 F2 165.3(13) . .
N5 S1 C23 F2 -157.9(13) 2_566 .
N5 S1 N5 S1 -0.001(3) 2_566 2_566
