#------------------------------------------------------------------------------
#$Date: 2015-12-07 05:31:40 +0200 (Mon, 07 Dec 2015) $
#$Revision: 170855 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/81/7118141.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_7118141
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                102.353(3)
_cell_angle_beta                 100.671(3)
_cell_angle_gamma                100.272(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9941(4)
_cell_length_b                   11.2766(4)
_cell_length_c                   15.4647(5)
_cell_measurement_reflns_used    7614
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      71.1960
_cell_measurement_theta_min      4.8950
_cell_volume                     1629.38(11)
_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_environment      N~2~
_diffrn_ambient_temperature      260(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 0.995
_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      0.1337608000
_diffrn_orient_matrix_UB_12      -0.0403488000
_diffrn_orient_matrix_UB_13      0.0375130000
_diffrn_orient_matrix_UB_21      -0.0853566000
_diffrn_orient_matrix_UB_22      -0.1344942000
_diffrn_orient_matrix_UB_23      -0.0183297000
_diffrn_orient_matrix_UB_31      0.0276463000
_diffrn_orient_matrix_UB_32      -0.0300884000
_diffrn_orient_matrix_UB_33      -0.0961763000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.341
_diffrn_reflns_theta_min         4.121
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.267
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.298
_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            'dark red'
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut plate'
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.2423
_exptl_crystal_size_mid          0.1609
_exptl_crystal_size_min          0.0601
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6295
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0708
_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)+(0.1484P)²+1.7610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5756
_reflns_number_total             6295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc05129k2.cif
_cod_data_source_block           1-260K
_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_database_code               7118141
_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 99.93
_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 0.48555(6) 0.75551(5) 0.26614(4) 0.0316(2) Uani 1 1 d . . . . .
Cl1 Cl 0.46218(18) 0.13843(11) 0.01630(9) 0.0670(4) Uani 1 1 d . . . . .
Cl2 Cl 0.18991(12) 0.50492(11) -0.00555(8) 0.0543(3) Uani 1 1 d . . . . .
Cl3 Cl 0.6336(2) 0.68598(15) 0.72139(9) 0.0859(5) Uani 1 1 d . . . . .
Cl4 Cl 0.76532(15) 1.02526(12) 0.53653(8) 0.0642(4) Uani 1 1 d . . . . .
O1 O 0.4226(3) 0.6569(3) 0.14534(18) 0.0362(6) Uani 1 1 d . . . . .
O2 O 0.5464(3) 0.8559(3) 0.38629(18) 0.0379(6) Uani 1 1 d . . . . .
N1 N 0.6625(4) 0.6840(3) 0.2739(2) 0.0416(7) Uani 1 1 d . . . . .
N2 N 0.6069(4) 0.9069(3) 0.2277(2) 0.0423(8) Uani 1 1 d . . . . .
H2 H 0.6129 0.8747 0.1648 0.051 Uiso 1 1 calc R . . . .
N3 N 0.3216(4) 0.8520(3) 0.2359(2) 0.0429(8) Uani 1 1 d . . . . .
H3 H 0.3124 0.9013 0.2940 0.051 Uiso 1 1 calc R . . . .
N4 N 0.3427(4) 0.6426(3) 0.3121(2) 0.0409(7) Uani 1 1 d . . . . .
C1 C 0.4344(4) 0.5404(4) 0.1177(3) 0.0352(8) Uani 1 1 d . . . . .
C2 C 0.3314(4) 0.4549(4) 0.0461(3) 0.0408(8) Uani 1 1 d . . . . .
C3 C 0.3384(5) 0.3329(4) 0.0153(3) 0.0463(9) Uani 1 1 d . . . . .
H3A H 0.2673 0.2781 -0.0309 0.056 Uiso 1 1 calc R . . . .
C4 C 0.4533(5) 0.2927(4) 0.0541(3) 0.0470(10) Uani 1 1 d . . . . .
C5 C 0.5578(5) 0.3719(4) 0.1220(3) 0.0470(10) Uani 1 1 d . . . . .
H5 H 0.6351 0.3441 0.1463 0.056 Uiso 1 1 calc R . . . .
C6 C 0.5489(4) 0.4959(4) 0.1555(3) 0.0394(8) Uani 1 1 d . . . . .
C7 C 0.6657(4) 0.5776(4) 0.2246(3) 0.0439(9) Uani 1 1 d . . . . .
H7 H 0.7492 0.5515 0.2340 0.053 Uiso 1 1 calc R . . . .
C8 C 0.7979(4) 0.7647(4) 0.3294(3) 0.0483(10) Uani 1 1 d . . . . .
H8A H 0.8681 0.7157 0.3347 0.058 Uiso 1 1 calc R . . . .
H8B H 0.7883 0.8013 0.3901 0.058 Uiso 1 1 calc R . . . .
C9 C 0.8425(5) 0.8671(5) 0.2836(4) 0.0522(11) Uani 1 1 d . . . . .
H9A H 0.9376 0.9114 0.3145 0.063 Uiso 1 1 calc R . . . .
H9B H 0.8431 0.8285 0.2213 0.063 Uiso 1 1 calc R . . . .
C10 C 0.7513(5) 0.9610(4) 0.2823(3) 0.0483(10) Uani 1 1 d . . . . .
H10A H 0.7480 0.9981 0.3444 0.058 Uiso 1 1 calc R . . . .
H10B H 0.7939 1.0271 0.2582 0.058 Uiso 1 1 calc R . . . .
C11 C 0.5238(5) 1.0032(4) 0.2274(3) 0.0506(10) Uani 1 1 d . . . . .
H11A H 0.5581 1.0601 0.1933 0.061 Uiso 1 1 calc R . . . .
H11B H 0.5332 1.0507 0.2893 0.061 Uiso 1 1 calc R . . . .
C12 C 0.3724(5) 0.9413(5) 0.1846(3) 0.0502(10) Uani 1 1 d . . . . .
H12A H 0.3171 1.0038 0.1855 0.060 Uiso 1 1 calc R . . . .
H12B H 0.3624 0.8974 0.1217 0.060 Uiso 1 1 calc R . . . .
C13 C 0.1809(5) 0.7734(5) 0.1874(3) 0.0512(11) Uani 1 1 d . . . . .
H13A H 0.1862 0.7262 0.1283 0.061 Uiso 1 1 calc R . . . .
H13B H 0.1168 0.8270 0.1775 0.061 Uiso 1 1 calc R . . . .
C14 C 0.1233(5) 0.6834(5) 0.2393(4) 0.0541(11) Uani 1 1 d . . . . .
H14A H 0.1207 0.7311 0.2988 0.065 Uiso 1 1 calc R . . . .
H14B H 0.0277 0.6421 0.2073 0.065 Uiso 1 1 calc R . . . .
C15 C 0.2046(5) 0.5843(4) 0.2520(3) 0.0476(10) Uani 1 1 d . . . . .
H15A H 0.1540 0.5248 0.2781 0.057 Uiso 1 1 calc R . . . .
H15B H 0.2149 0.5398 0.1934 0.057 Uiso 1 1 calc R . . . .
C16 C 0.3623(5) 0.6313(4) 0.3936(3) 0.0467(10) Uani 1 1 d . . . . .
H16 H 0.2958 0.5735 0.4071 0.056 Uiso 1 1 calc R . . . .
C17 C 0.4814(5) 0.7023(4) 0.4668(3) 0.0434(9) Uani 1 1 d . . . . .
C18 C 0.5020(6) 0.6646(5) 0.5479(3) 0.0546(11) Uani 1 1 d . . . . .
H18 H 0.4437 0.5930 0.5522 0.066 Uiso 1 1 calc R . . . .
C19 C 0.6082(6) 0.7329(5) 0.6213(3) 0.0551(11) Uani 1 1 d . . . . .
C20 C 0.6916(5) 0.8434(5) 0.6176(3) 0.0508(10) Uani 1 1 d . . . . .
H20 H 0.7629 0.8899 0.6673 0.061 Uiso 1 1 calc R . . . .
C21 C 0.6666(5) 0.8832(4) 0.5385(3) 0.0448(9) Uani 1 1 d . . . . .
C22 C 0.5641(4) 0.8144(4) 0.4605(3) 0.0382(8) Uani 1 1 d . . . . .
S1 S 0.9018(3) 0.47108(19) 0.41831(15) 0.1069(8) Uani 1 1 d D . . . .
F1 F 0.7507(17) 0.2587(19) 0.3276(13) 0.149(6) Uani 0.558(10) 1 d . U P A 9
F1A F 0.792(2) 0.280(2) 0.2929(10) 0.149(6) Uani 0.442(10) 1 d D U P A 8
F2 F 0.9621(12) 0.2461(12) 0.3539(10) 0.127(3) Uani 0.558(10) 1 d D . P A 9
F2A F 0.9925(13) 0.2791(17) 0.4032(12) 0.127(3) Uani 0.442(10) 1 d D . P A 8
F3 F 0.8610(17) 0.2590(11) 0.4616(8) 0.139(4) Uani 0.558(10) 1 d D U P A 9
F3A F 0.763(2) 0.2512(14) 0.4246(14) 0.139(4) Uani 0.442(10) 1 d D U P A 8
O3 O 0.9263(14) 0.4860(13) 0.3315(6) 0.101(4) Uani 0.495(14) 1 d D U P B 12
O3A O 0.9916(14) 0.5534(14) 0.3854(12) 0.126(5) Uani 0.505(14) 1 d D U P B 13
O4 O 0.7583(7) 0.4901(13) 0.3935(9) 0.119(5) Uani 0.505(14) 1 d D U P B 13
O4A O 0.8200(11) 0.5242(10) 0.4747(8) 0.101(4) Uani 0.495(14) 1 d D U P B 12
N5 N 0.9265(19) 0.482(3) 0.5254(7) 0.060(4) Uani 0.252(7) 1 d D U P B 13
C23 C 0.8619(8) 0.3028(7) 0.3843(5) 0.099(3) Uani 1 1 d D . . . .
S2 S 1.0174(4) 0.9609(5) 0.8974(3) 0.0470(9) Uani 0.5 1 d D . P C -1
S2A S 1.0116(8) 0.9583(7) 0.9256(3) 0.0743(19) Uani 0.5 1 d . . P C -2
F4 F 1.0127(16) 0.7381(12) 0.8273(7) 0.121(6) Uani 0.510(15) 1 d D . P C 4
F4A F 1.1434(14) 0.7888(11) 0.8448(6) 0.104(5) Uani 0.490(15) 1 d D . P C 3
F5 F 1.1967(8) 0.8209(12) 0.9396(10) 0.118(5) Uani 0.510(15) 1 d D . P C 4
F5A F 1.1398(15) 0.8147(10) 0.9828(6) 0.098(4) Uani 0.490(15) 1 d D U P C 3
F6 F 1.0058(14) 0.7512(8) 0.9664(8) 0.108(5) Uani 0.510(15) 1 d D . P C 4
F6A F 0.9459(13) 0.7199(8) 0.8763(11) 0.121(5) Uani 0.490(15) 1 d D . P C 3
O5 O 1.1501(10) 1.0456(11) 0.9137(9) 0.078(3) Uani 0.5 1 d . . P C -1
O5A O 1.092(2) 1.0222(17) 0.8798(11) 0.119(5) Uani 0.5 1 d . U P C -2
O6 O 0.9332(8) 0.9404(7) 0.8100(5) 0.0614(18) Uani 0.5 1 d . . P C -1
O6A O 0.8705(12) 0.9345(12) 0.8944(7) 0.108(4) Uani 0.5 1 d . U P C -2
C24 C 1.0602(6) 0.8141(5) 0.9072(3) 0.0689(15) Uani 1 1 d D . . . .
N6 N 0.9250(8) 0.9769(9) 0.9681(5) 0.059(2) Uani 0.5 1 d D . P C -1
N5A N 1.0608(11) 0.490(3) 0.4649(13) 0.060(4) Uani 0.248(7) 1 d D U P B 12
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_
_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 -7 2 0.0191 1.0014 -7.0095 1.9929 0.4915 0.8207 0.0469
-1 7 -1 0.0325 -1.0021 7.0088 -0.9902 -0.4540 -0.8390 -0.1434
2 -4 -7 0.0493 2.0066 -3.9968 -7.0260 0.1661 0.4951 0.8515
-6 1 4 0.0852 -6.0061 0.9863 4.0120 -0.6927 0.3065 -0.5816
6 -1 1 0.1011 6.0031 -0.9897 1.0016 0.8805 -0.3976 0.0994
6 -1 -4 0.1217 6.0061 -0.9863 -4.0120 0.6927 -0.3065 0.5816
-2 0 10 0.0672 -2.0072 -0.0111 10.0269 0.1081 -0.0110 -1.0195
1 0 -10 0.0805 1.0066 0.0090 -10.0270 -0.2419 0.0967 0.9919
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 87.75(13) . .
O1 Mn1 N2 93.20(13) . .
O1 Mn1 N3 87.29(13) . .
O1 Mn1 N4 92.81(13) . .
O2 Mn1 O1 179.01(12) . .
O2 Mn1 N1 93.15(14) . .
O2 Mn1 N2 86.49(13) . .
O2 Mn1 N3 91.74(13) . .
O2 Mn1 N4 87.30(13) . .
N1 Mn1 N2 85.47(14) . .
N1 Mn1 N3 166.30(14) . .
N1 Mn1 N4 107.18(14) . .
N3 Mn1 N2 82.06(14) . .
N4 Mn1 N2 166.20(14) . .
N4 Mn1 N3 85.82(14) . .
C1 O1 Mn1 124.8(2) . .
C22 O2 Mn1 125.5(3) . .
C7 N1 Mn1 123.4(3) . .
C7 N1 C8 117.0(4) . .
C8 N1 Mn1 119.0(3) . .
Mn1 N2 H2 107.2 . .
C10 N2 Mn1 117.1(3) . .
C10 N2 H2 107.2 . .
C10 N2 C11 111.2(4) . .
C11 N2 Mn1 106.6(3) . .
C11 N2 H2 107.2 . .
Mn1 N3 H3 107.3 . .
C12 N3 Mn1 106.6(3) . .
C12 N3 H3 107.3 . .
C13 N3 Mn1 116.7(3) . .
C13 N3 H3 107.3 . .
C13 N3 C12 111.3(4) . .
C15 N4 Mn1 118.6(3) . .
C16 N4 Mn1 123.6(3) . .
C16 N4 C15 117.4(4) . .
O1 C1 C2 120.3(4) . .
O1 C1 C6 123.1(4) . .
C2 C1 C6 116.6(4) . .
C1 C2 Cl2 118.9(3) . .
C3 C2 Cl2 118.6(3) . .
C3 C2 C1 122.5(4) . .
C2 C3 H3A 120.4 . .
C2 C3 C4 119.1(4) . .
C4 C3 H3A 120.4 . .
C3 C4 Cl1 119.4(4) . .
C5 C4 Cl1 119.6(4) . .
C5 C4 C3 121.0(4) . .
C4 C5 H5 120.0 . .
C4 C5 C6 120.0(4) . .
C6 C5 H5 120.0 . .
C1 C6 C7 121.4(4) . .
C5 C6 C1 120.7(4) . .
C5 C6 C7 117.7(4) . .
N1 C7 C6 124.6(4) . .
N1 C7 H7 117.7 . .
C6 C7 H7 117.7 . .
N1 C8 H8A 109.9 . .
N1 C8 H8B 109.9 . .
N1 C8 C9 108.8(4) . .
H8A C8 H8B 108.3 . .
C9 C8 H8A 109.9 . .
C9 C8 H8B 109.9 . .
C8 C9 H9A 108.5 . .
C8 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
C10 C9 C8 115.1(4) . .
C10 C9 H9A 108.5 . .
C10 C9 H9B 108.5 . .
N2 C10 C9 113.7(4) . .
N2 C10 H10A 108.8 . .
N2 C10 H10B 108.8 . .
C9 C10 H10A 108.8 . .
C9 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
N2 C11 H11A 109.8 . .
N2 C11 H11B 109.8 . .
N2 C11 C12 109.4(4) . .
H11A C11 H11B 108.2 . .
C12 C11 H11A 109.8 . .
C12 C11 H11B 109.8 . .
N3 C12 C11 109.5(4) . .
N3 C12 H12A 109.8 . .
N3 C12 H12B 109.8 . .
C11 C12 H12A 109.8 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.2 . .
N3 C13 H13A 109.0 . .
N3 C13 H13B 109.0 . .
N3 C13 C14 112.9(4) . .
H13A C13 H13B 107.8 . .
C14 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
C13 C14 H14A 108.4 . .
C13 C14 H14B 108.4 . .
H14A C14 H14B 107.5 . .
C15 C14 C13 115.4(4) . .
C15 C14 H14A 108.4 . .
C15 C14 H14B 108.4 . .
N4 C15 C14 109.8(4) . .
N4 C15 H15A 109.7 . .
N4 C15 H15B 109.7 . .
C14 C15 H15A 109.7 . .
C14 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
N4 C16 H16 117.7 . .
N4 C16 C17 124.6(4) . .
C17 C16 H16 117.7 . .
C18 C17 C16 118.0(4) . .
C18 C17 C22 120.6(4) . .
C22 C17 C16 121.0(4) . .
C17 C18 H18 119.8 . .
C19 C18 C17 120.3(4) . .
C19 C18 H18 119.8 . .
C18 C19 Cl3 120.2(4) . .
C18 C19 C20 120.5(4) . .
C20 C19 Cl3 119.1(4) . .
C19 C20 H20 120.6 . .
C21 C20 C19 118.8(4) . .
C21 C20 H20 120.6 . .
C20 C21 Cl4 118.5(4) . .
C20 C21 C22 122.9(4) . .
C22 C21 Cl4 118.6(3) . .
O2 C22 C17 123.0(4) . .
O2 C22 C21 120.3(4) . .
C21 C22 C17 116.7(4) . .
O3 S1 C23 94.8(6) . .
O3 S1 N5A 153.3(10) . 2_766
O3 S1 N5A 95.1(9) . .
O3A S1 O4 108.4(8) . .
O3A S1 N5 120.2(12) . .
O3A S1 N5 62.2(10) . 2_766
O3A S1 C23 126.9(8) . .
O4 S1 N5 103.4(6) . .
O4 S1 N5 153.1(11) . 2_766
O4 S1 C23 98.7(6) . .
O4A S1 O3 132.1(7) . .
O4A S1 C23 115.4(6) . .
O4A S1 N5A 53.2(8) . 2_766
O4A S1 N5A 115.5(7) . .
N5 S1 N5 66.5(11) . 2_766
N5 S1 C23 95.4(11) . .
N5 S1 C23 106.8(10) 2_766 .
N5A S1 C23 97.0(11) . .
N5A S1 C23 105.3(10) 2_766 .
N5A S1 N5A 65.5(9) . 2_766
S1 O3A N5 67.7(10) . 2_766
S1 O4A N5A 74.3(10) . 2_766
S1 N5 S1 113.5(11) . 2_766
S1 N5 O3A 148.6(16) . 2_766
S1 N5 N5 54.1(9) 2_766 2_766
S1 N5 N5 59.5(5) . 2_766
O3A N5 S1 50.1(4) 2_766 2_766
O3A N5 N5 98.7(12) 2_766 2_766
F1 C23 S1 112.6(12) . .
F1 C23 F2 108.1(14) . .
F1 C23 F3 111.0(11) . .
F1A C23 S1 101.0(12) . .
F2 C23 S1 117.6(8) . .
F2 C23 F3 98.3(11) . .
F2A C23 S1 101.5(9) . .
F2A C23 F1A 118.6(10) . .
F3 C23 S1 108.4(7) . .
F3A C23 S1 112.1(8) . .
F3A C23 F1A 104.3(12) . .
F3A C23 F2A 118.2(14) . .
O5 S2 C24 104.7(6) . .
O5 S2 N6 120.1(7) . .
O6 S2 O5 114.0(7) . .
O6 S2 C24 107.3(5) . .
O6 S2 N6 108.9(5) . .
N6 S2 C24 100.1(5) . .
O5A S2A C24 102.2(9) . .
O6A S2A O5A 116.8(12) . .
O6A S2A C24 107.3(7) . .
F4 C24 F5 111.9(9) . .
F4 C24 F6 105.2(10) . .
F5 C24 F6 98.5(9) . .
F5A C24 F4A 102.6(8) . .
F5A C24 F6A 115.3(10) . .
F6A C24 F4A 104.3(10) . .
S1 N5A S1 114.5(9) . 2_766
S1 N5A N5A 61.1(5) . 2_766
S1 N5A N5A 53.4(10) 2_766 2_766
O4A N5A S1 52.5(6) 2_766 2_766
O4A N5A S1 158(2) 2_766 .
O4A N5A N5A 103.3(16) 2_766 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.884(3) .
Mn1 O2 1.881(3) .
Mn1 N1 2.065(4) .
Mn1 N2 2.168(4) .
Mn1 N3 2.158(4) .
Mn1 N4 2.069(3) .
Cl1 C4 1.737(4) .
Cl2 C2 1.736(4) .
Cl3 C19 1.729(5) .
Cl4 C21 1.735(5) .
O1 C1 1.325(5) .
O2 C22 1.324(5) .
N1 C7 1.285(6) .
N1 C8 1.480(5) .
N2 H2 0.9800 .
N2 C10 1.478(6) .
N2 C11 1.480(6) .
N3 H3 0.9800 .
N3 C12 1.487(6) .
N3 C13 1.485(6) .
N4 C15 1.463(5) .
N4 C16 1.276(6) .
C1 C2 1.408(6) .
C1 C6 1.409(6) .
C2 C3 1.374(6) .
C3 H3A 0.9300 .
C3 C4 1.389(7) .
C4 C5 1.360(7) .
C5 H5 0.9300 .
C5 C6 1.409(6) .
C6 C7 1.445(6) .
C7 H7 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.523(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.517(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.507(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.522(7) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.519(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16 0.9300 .
C16 C17 1.453(6) .
C17 C18 1.400(6) .
C17 C22 1.415(6) .
C18 H18 0.9300 .
C18 C19 1.378(7) .
C19 C20 1.389(7) .
C20 H20 0.9300 .
C20 C21 1.386(6) .
C21 C22 1.402(6) .
S1 O3 1.447(5) .
S1 O3A 1.414(5) .
S1 O4 1.480(5) .
S1 O4A 1.415(5) .
S1 N5 1.705(18) 2_766
S1 N5 1.603(9) .
S1 C23 1.806(8) .
S1 N5A 1.716(19) 2_766
S1 N5A 1.574(9) .
F1 C23 1.227(17) .
F1A C23 1.402(9) .
F2 C23 1.381(9) .
F2A C23 1.370(9) .
F3 C23 1.389(9) .
F3A C23 1.370(9) .
O3A N5 1.63(2) 2_766
O4A N5A 1.428(19) 2_766
N5 S1 1.705(18) 2_766
N5 O3A 1.63(2) 2_766
N5 N5 1.82(4) 2_766
S2 O5 1.434(10) .
S2 O6 1.402(8) .
S2 C24 1.811(8) .
S2 N6 1.558(5) .
S2A O5A 1.371(16) .
S2A O6A 1.361(12) .
S2A C24 1.760(9) .
F4 C24 1.293(8) .
F4A C24 1.403(8) .
F5 C24 1.345(7) .
F5A C24 1.284(7) .
F6 C24 1.400(8) .
F6A C24 1.345(8) .
N5A S1 1.716(19) 2_766
N5A O4A 1.428(19) 2_766
N5A N5A 1.78(3) 2_766
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 147.1(3) . .
Mn1 O1 C1 C6 -34.4(5) . .
Mn1 O2 C22 C17 -32.3(5) . .
Mn1 O2 C22 C21 149.1(3) . .
Mn1 N1 C7 C6 2.1(6) . .
Mn1 N1 C8 C9 -68.6(4) . .
Mn1 N2 C10 C9 58.3(4) . .
Mn1 N2 C11 C12 -41.9(4) . .
Mn1 N3 C12 C11 -42.0(4) . .
Mn1 N3 C13 C14 59.0(4) . .
Mn1 N4 C15 C14 -67.8(4) . .
Mn1 N4 C16 C17 4.9(7) . .
Cl1 C4 C5 C6 -177.6(3) . .
Cl2 C2 C3 C4 178.0(3) . .
Cl3 C19 C20 C21 -177.2(4) . .
Cl4 C21 C22 O2 1.9(6) . .
Cl4 C21 C22 C17 -176.9(3) . .
O1 C1 C2 Cl2 0.3(5) . .
O1 C1 C2 C3 -179.6(4) . .
O1 C1 C6 C5 -178.4(3) . .
O1 C1 C6 C7 -3.3(6) . .
N1 Mn1 O1 C1 41.4(3) . .
N1 Mn1 O2 C22 -65.6(3) . .
N1 C8 C9 C10 67.3(5) . .
N2 Mn1 O1 C1 126.7(3) . .
N2 Mn1 O2 C22 -150.8(3) . .
N2 C11 C12 N3 58.1(5) . .
N3 Mn1 O1 C1 -151.4(3) . .
N3 Mn1 O2 C22 127.2(3) . .
N3 C13 C14 C15 -64.6(5) . .
N4 Mn1 O1 C1 -65.7(3) . .
N4 Mn1 O2 C22 41.5(3) . .
N4 C16 C17 C18 -168.8(5) . .
N4 C16 C17 C22 18.6(7) . .
C1 C2 C3 C4 -2.0(6) . .
C1 C6 C7 N1 18.9(6) . .
C2 C1 C6 C5 0.2(5) . .
C2 C1 C6 C7 175.3(4) . .
C2 C3 C4 Cl1 179.4(3) . .
C2 C3 C4 C5 0.3(6) . .
C3 C4 C5 C6 1.6(6) . .
C4 C5 C6 C1 -1.8(6) . .
C4 C5 C6 C7 -177.1(4) . .
C5 C6 C7 N1 -165.8(4) . .
C6 C1 C2 Cl2 -178.3(3) . .
C6 C1 C2 C3 1.8(6) . .
C7 N1 C8 C9 103.3(5) . .
C8 N1 C7 C6 -169.4(4) . .
C8 C9 C10 N2 -64.9(5) . .
C10 N2 C11 C12 -170.6(4) . .
C11 N2 C10 C9 -178.8(4) . .
C12 N3 C13 C14 -178.3(4) . .
C13 N3 C12 C11 -170.3(4) . .
C13 C14 C15 N4 67.0(5) . .
C15 N4 C16 C17 -167.4(4) . .
C16 N4 C15 C14 104.8(5) . .
C16 C17 C18 C19 -176.1(5) . .
C16 C17 C22 O2 -5.7(6) . .
C16 C17 C22 C21 173.0(4) . .
C17 C18 C19 Cl3 -179.9(4) . .
C17 C18 C19 C20 3.4(8) . .
C18 C17 C22 O2 -178.1(4) . .
C18 C17 C22 C21 0.6(6) . .
C18 C19 C20 C21 -0.4(8) . .
C19 C20 C21 Cl4 176.8(4) . .
C19 C20 C21 C22 -2.6(7) . .
C20 C21 C22 O2 -178.8(4) . .
C20 C21 C22 C17 2.5(7) . .
C22 C17 C18 C19 -3.4(8) . .
O3 S1 O4A N5A -145.8(15) . 2_766
O3 S1 N5A S1 160.8(16) . 2_766
O3 S1 N5A O4A -150(5) . 2_766
O3 S1 N5A N5A 160.8(16) . 2_766
O3A S1 N5 S1 -33(2) . 2_766
O3A S1 N5 O3A -84(4) . 2_766
O3A S1 N5 N5 -33(2) . 2_766
O4 S1 O3A N5 152.5(12) . 2_766
O4 S1 N5 S1 -153.7(14) . 2_766
O4 S1 N5 O3A 155(3) . 2_766
O4 S1 N5 N5 -153.7(14) . 2_766
O4A S1 N5A S1 19(2) . 2_766
O4A S1 N5A O4A 68(5) . 2_766
O4A S1 N5A N5A 19(2) . 2_766
N5 S1 O3A N5 34(2) . 2_766
N5 S1 N5 S1 0.003(1) 2_766 2_766
N5 S1 N5 O3A -51(2) 2_766 2_766
C23 S1 O3A N5 -90.8(12) . 2_766
C23 S1 O4A N5A 90.6(13) . 2_766
C23 S1 N5 S1 106.1(15) . 2_766
C23 S1 N5 O3A 55(3) . 2_766
C23 S1 N5 N5 106.1(15) . 2_766
C23 S1 N5A S1 -103.7(16) . 2_766
C23 S1 N5A O4A -54(5) . 2_766
C23 S1 N5A N5A -103.7(16) . 2_766
N5A S1 O4A N5A -22(2) . 2_766
N5A S1 N5A S1 -0.001(2) 2_766 2_766
N5A S1 N5A O4A 49(4) 2_766 2_766
