#------------------------------------------------------------------------------
#$Date: 2024-10-06 03:20:07 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249430.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_7249430
loop_
_publ_author_name
'Valdivieso, Jorge P.'
'Erickson, Alexander N.'
'Gardinier, James R.'
_publ_section_title
;
 Group 7 carbonyl complexes of a PNN-heteroscorpionate ligand
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              31502
_journal_page_last               31516
_journal_paper_doi               10.1039/D4RA05287K
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C30.84 H27.51 Mn N4.84 O2.16 P, C F3 O3 S'
_chemical_formula_sum            'C31.84 H27.51 F3 Mn N4.84 O5.16 P S'
_chemical_formula_weight         735.42
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-27 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.4813(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4795(2)
_cell_length_b                   12.8391(2)
_cell_length_c                   16.5133(3)
_cell_measurement_reflns_used    12814
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.5240
_cell_measurement_theta_min      4.4570
_cell_volume                     3251.22(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            'Oxford Diffraction Atlas, 135 mm'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Supernova, Dual Source'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_measurement_specimen_support 'MiTeGen Dual Thickness MicroMount'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30350
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.541
_diffrn_reflns_theta_min         4.488
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_type              'Supernova (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.950
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            'Clear Yellow'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1507
_exptl_crystal_size_max          0.534
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0476P)²+2.3653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5708
_reflns_number_total             6176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra05287k3.cif
_cod_data_source_block           3-Mn_gard25n
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        3251.19(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249430
_shelx_shelxl_version_number     2019/3
_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.
;
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryojet Controller'
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 0.51413(2) 0.27364(2) 0.29751(2) 0.01703(9) Uani 1 1 d . . . . .
P1 P 0.40304(3) 0.38821(4) 0.28071(3) 0.01640(11) Uani 1 1 d . . . . .
O1 O 0.49069(10) 0.16321(13) 0.44330(9) 0.0291(3) Uani 1 1 d . . . . .
O2 O 0.63554(9) 0.40809(13) 0.43310(10) 0.0299(3) Uani 1 1 d . . . . .
N11 N 0.39145(10) 0.18937(13) 0.12339(10) 0.0186(3) Uani 1 1 d . . . . .
N12 N 0.42547(10) 0.17546(13) 0.21076(10) 0.0190(3) Uani 1 1 d . . . . .
N21 N 0.47963(10) 0.33285(13) 0.11010(10) 0.0189(3) Uani 1 1 d . . . . .
N22 N 0.53442(10) 0.34018(13) 0.19431(10) 0.0194(3) Uani 1 1 d . . . . .
C10 C 0.60547(11) 0.17512(15) 0.29339(12) 0.0247(4) Uani 0.164(8) 1 d . . P A 1
O10 O 0.6541(14) 0.1135(17) 0.3062(12) 0.030(4) Uani 0.164(8) 1 d . . P A 1
N1 N 0.60547(11) 0.17512(15) 0.29339(12) 0.0247(4) Uani 0.836(8) 1 d . . P A 2
C15 C 0.6565(4) 0.1269(5) 0.2769(3) 0.0273(10) Uani 0.836(8) 1 d . . P A 2
C16 C 0.72120(19) 0.0653(3) 0.2570(2) 0.0446(10) Uani 0.836(8) 1 d . . P A 2
H16A H 0.778572 0.090050 0.291009 0.067 Uiso 0.836(8) 1 calc R U P A 2
H16B H 0.711558 0.071703 0.196260 0.067 Uiso 0.836(8) 1 calc R U P A 2
H16C H 0.716086 -0.006534 0.270679 0.067 Uiso 0.836(8) 1 calc R U P A 2
C9 C 0.49858(13) 0.20773(16) 0.38602(13) 0.0215(4) Uani 1 1 d . . . . .
C8 C 0.59005(13) 0.35692(17) 0.37793(13) 0.0226(4) Uani 1 1 d . . . . .
C11 C 0.34203(13) 0.10689(16) 0.08263(14) 0.0224(4) Uani 1 1 d . . . . .
H11 H 0.311485 0.099925 0.023118 0.027 Uiso 1 1 calc R U . . .
C12 C 0.34553(13) 0.03589(17) 0.14547(14) 0.0246(4) Uani 1 1 d . . . . .
H12 H 0.318565 -0.028934 0.137708 0.029 Uiso 1 1 calc R U . . .
C13 C 0.39815(13) 0.08144(16) 0.22367(13) 0.0229(4) Uani 1 1 d . . . . .
H13 H 0.412388 0.050211 0.277935 0.027 Uiso 1 1 calc R U . . .
C21 C 0.51481(13) 0.37766(16) 0.05623(13) 0.0233(4) Uani 1 1 d . . . . .
H21 H 0.489118 0.382539 -0.004033 0.028 Uiso 1 1 calc R U . . .
C22 C 0.59515(13) 0.41429(17) 0.10716(14) 0.0249(4) Uani 1 1 d . . . . .
H22 H 0.634754 0.449372 0.088843 0.030 Uiso 1 1 calc R U . . .
C23 C 0.60540(13) 0.38824(16) 0.19207(14) 0.0229(4) Uani 1 1 d . . . . .
H23 H 0.654976 0.402377 0.240709 0.027 Uiso 1 1 calc R U . . .
C1 C 0.32152(12) 0.40857(15) 0.16976(12) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.32400(12) 0.36510(15) 0.09230(13) 0.0192(4) Uani 1 1 d . . . . .
C3 C 0.25732(14) 0.38899(17) 0.01297(14) 0.0260(4) Uani 1 1 d . . . . .
H3 H 0.258287 0.359266 -0.038032 0.031 Uiso 1 1 calc R U . . .
C4 C 0.18999(14) 0.45592(18) 0.00887(14) 0.0284(5) Uani 1 1 d . . . . .
H4 H 0.146486 0.471070 -0.044458 0.034 Uiso 1 1 calc R U . . .
C5 C 0.18772(13) 0.50006(17) 0.08424(14) 0.0257(4) Uani 1 1 d . . . . .
H5 H 0.142885 0.545310 0.082021 0.031 Uiso 1 1 calc R U . . .
C6 C 0.25294(13) 0.47630(16) 0.16340(13) 0.0224(4) Uani 1 1 d . . . . .
H6 H 0.250982 0.506415 0.213873 0.027 Uiso 1 1 calc R U . . .
C7 C 0.39173(12) 0.29038(15) 0.08345(12) 0.0188(4) Uani 1 1 d . . . . .
H7 H 0.373880 0.276646 0.020948 0.023 Uiso 1 1 calc R U . . .
C41 C 0.33584(12) 0.34780(15) 0.34143(13) 0.0188(4) Uani 1 1 d . . . . .
C42 C 0.36562(13) 0.36320(17) 0.43128(13) 0.0230(4) Uani 1 1 d . . . . .
H42 H 0.416533 0.400870 0.458748 0.028 Uiso 1 1 calc R U . . .
C43 C 0.32001(13) 0.32286(17) 0.47994(14) 0.0252(4) Uani 1 1 d . . . . .
H43 H 0.339818 0.335609 0.539473 0.030 Uiso 1 1 calc R U . . .
C44 C 0.24491(14) 0.26349(17) 0.44101(14) 0.0256(4) Uani 1 1 d . . . . .
C45 C 0.21593(13) 0.24728(17) 0.35172(14) 0.0251(4) Uani 1 1 d . . . . .
H45 H 0.165833 0.208079 0.324557 0.030 Uiso 1 1 calc R U . . .
C46 C 0.26073(13) 0.28881(16) 0.30228(13) 0.0211(4) Uani 1 1 d . . . . .
H46 H 0.240304 0.277053 0.242579 0.025 Uiso 1 1 calc R U . . .
C47 C 0.19749(17) 0.2172(2) 0.49484(17) 0.0384(6) Uani 1 1 d . . . . .
H47A H 0.239045 0.190505 0.548214 0.058 Uiso 1 1 calc R U . . .
H47B H 0.160489 0.161691 0.463035 0.058 Uiso 1 1 calc R U . . .
H47C H 0.162654 0.269992 0.507623 0.058 Uiso 1 1 calc R U . . .
C31 C 0.43276(12) 0.52406(16) 0.31150(12) 0.0198(4) Uani 1 1 d . . . . .
C36 C 0.49369(13) 0.56941(16) 0.28217(13) 0.0220(4) Uani 1 1 d . . . . .
H36 H 0.519232 0.529384 0.250997 0.026 Uiso 1 1 calc R U . . .
C35 C 0.51689(13) 0.67317(17) 0.29864(13) 0.0237(4) Uani 1 1 d . . . . .
H35 H 0.557505 0.701817 0.278082 0.028 Uiso 1 1 calc R U . . .
C34 C 0.48035(14) 0.73518(16) 0.34549(13) 0.0232(4) Uani 1 1 d . . . . .
C33 C 0.41996(13) 0.68992(16) 0.37557(13) 0.0222(4) Uani 1 1 d . . . . .
H33 H 0.395381 0.729884 0.407642 0.027 Uiso 1 1 calc R U . . .
C32 C 0.39564(12) 0.58593(16) 0.35857(13) 0.0214(4) Uani 1 1 d . . . . .
H32 H 0.354551 0.557495 0.378587 0.026 Uiso 1 1 calc R U . . .
C37 C 0.50691(16) 0.84765(17) 0.36311(15) 0.0314(5) Uani 1 1 d . . . . .
H37A H 0.462549 0.885236 0.375693 0.047 Uiso 1 1 calc R U . . .
H37B H 0.514170 0.877362 0.312844 0.047 Uiso 1 1 calc R U . . .
H37C H 0.560932 0.852057 0.412029 0.047 Uiso 1 1 calc R U . . .
S3 S 0.85500(3) 0.30580(5) 0.34291(3) 0.02759(13) Uani 1 1 d . . . . .
F1 F 0.98724(10) 0.37155(13) 0.47732(9) 0.0469(4) Uani 1 1 d . . . . .
F2 F 1.01886(10) 0.33902(15) 0.36462(11) 0.0519(4) Uani 1 1 d . . . . .
F3 F 0.94914(11) 0.47709(13) 0.36955(12) 0.0569(4) Uani 1 1 d . . . . .
O3 O 0.88057(12) 0.20236(15) 0.37561(12) 0.0472(5) Uani 1 1 d . . . . .
O4 O 0.83198(10) 0.31797(14) 0.25074(10) 0.0325(4) Uani 1 1 d . . . . .
O5 O 0.79778(11) 0.35733(18) 0.37786(11) 0.0491(5) Uani 1 1 d . . . . .
C14 C 0.95775(16) 0.3779(2) 0.39089(16) 0.0362(5) Uani 1 1 d . . . . .
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'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Mn Mn -0.5299 2.8052 '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
_geom_angle_publ_flag
C9 Mn1 C8 86.96(9) . . ?
C9 Mn1 N1 93.66(8) . . ?
C8 Mn1 N1 94.16(8) . . ?
C9 Mn1 C10 93.66(8) . . ?
C8 Mn1 C10 94.16(8) . . ?
C9 Mn1 N22 176.38(8) . . ?
C8 Mn1 N22 94.88(8) . . ?
N1 Mn1 N22 83.11(7) . . ?
C10 Mn1 N22 83.11(7) . . ?
C9 Mn1 N12 90.08(8) . . ?
C8 Mn1 N12 177.00(8) . . ?
N1 Mn1 N12 86.55(7) . . ?
C10 Mn1 N12 86.55(7) . . ?
N22 Mn1 N12 88.10(6) . . ?
C9 Mn1 P1 93.20(7) . . ?
C8 Mn1 P1 90.96(6) . . ?
N1 Mn1 P1 171.65(5) . . ?
C10 Mn1 P1 171.65(5) . . ?
N22 Mn1 P1 89.89(5) . . ?
N12 Mn1 P1 88.67(5) . . ?
C41 P1 C31 105.85(9) . . ?
C41 P1 C1 102.59(9) . . ?
C31 P1 C1 99.42(9) . . ?
C41 P1 Mn1 111.81(6) . . ?
C31 P1 Mn1 117.27(6) . . ?
C1 P1 Mn1 118.03(6) . . ?
N12 N11 C11 111.41(16) . . ?
N12 N11 C7 122.09(16) . . ?
C11 N11 C7 124.90(17) . . ?
C13 N12 N11 104.92(16) . . ?
C13 N12 Mn1 129.67(14) . . ?
N11 N12 Mn1 124.86(12) . . ?
C21 N21 N22 111.08(16) . . ?
C21 N21 C7 125.29(16) . . ?
N22 N21 C7 123.42(15) . . ?
C23 N22 N21 105.35(16) . . ?
C23 N22 Mn1 129.05(14) . . ?
N21 N22 Mn1 125.20(12) . . ?
O10 C10 Mn1 165.4(10) . . ?
C15 N1 Mn1 167.5(3) . . ?
N1 C15 C16 179.3(5) . . ?
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 . . ?
O1 C9 Mn1 177.88(18) . . ?
O2 C8 Mn1 175.19(18) . . ?
N11 C11 C12 107.07(18) . . ?
N11 C11 H11 126.5 . . ?
C12 C11 H11 126.5 . . ?
C11 C12 C13 105.23(18) . . ?
C11 C12 H12 127.4 . . ?
C13 C12 H12 127.4 . . ?
N12 C13 C12 111.35(18) . . ?
N12 C13 H13 124.3 . . ?
C12 C13 H13 124.3 . . ?
N21 C21 C22 107.05(18) . . ?
N21 C21 H21 126.5 . . ?
C22 C21 H21 126.5 . . ?
C21 C22 C23 105.69(18) . . ?
C21 C22 H22 127.2 . . ?
C23 C22 H22 127.2 . . ?
N22 C23 C22 110.80(18) . . ?
N22 C23 H23 124.6 . . ?
C22 C23 H23 124.6 . . ?
C6 C1 C2 117.97(17) . . ?
C6 C1 P1 115.82(15) . . ?
C2 C1 P1 126.19(15) . . ?
C3 C2 C1 119.23(18) . . ?
C3 C2 C7 113.61(17) . . ?
C1 C2 C7 127.15(17) . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.75(19) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 122.19(19) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
N11 C7 N21 111.37(15) . . ?
N11 C7 C2 113.25(16) . . ?
N21 C7 C2 114.77(16) . . ?
N11 C7 H7 105.5 . . ?
N21 C7 H7 105.5 . . ?
C2 C7 H7 105.5 . . ?
C46 C41 C42 118.52(18) . . ?
C46 C41 P1 121.07(15) . . ?
C42 C41 P1 119.81(15) . . ?
C43 C42 C41 120.60(19) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 121.0(2) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 118.25(19) . . ?
C45 C44 C47 121.1(2) . . ?
C43 C44 C47 120.6(2) . . ?
C44 C45 C46 121.01(19) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 120.56(19) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C36 C31 C32 118.27(19) . . ?
C36 C31 P1 117.07(15) . . ?
C32 C31 P1 124.59(15) . . ?
C35 C36 C31 121.08(19) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C36 C35 C34 120.99(19) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C34 C33 118.11(19) . . ?
C35 C34 C37 120.1(2) . . ?
C33 C34 C37 121.8(2) . . ?
C34 C33 C32 121.26(19) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C32 C31 120.27(19) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O5 S3 O4 114.76(10) . . ?
O5 S3 O3 114.85(13) . . ?
O4 S3 O3 115.22(11) . . ?
O5 S3 C14 103.43(12) . . ?
O4 S3 C14 104.27(11) . . ?
O3 S3 C14 101.91(11) . . ?
F3 C14 F2 107.2(2) . . ?
F3 C14 F1 107.9(2) . . ?
F2 C14 F1 107.7(2) . . ?
F3 C14 S3 112.37(18) . . ?
F2 C14 S3 111.04(17) . . ?
F1 C14 S3 110.42(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C9 1.787(2) . ?
Mn1 C8 1.804(2) . ?
Mn1 N1 1.9863(19) . ?
Mn1 C10 1.9863(19) . ?
Mn1 N22 2.0403(17) . ?
Mn1 N12 2.0597(16) . ?
Mn1 P1 2.2848(5) . ?
P1 C41 1.8205(19) . ?
P1 C31 1.833(2) . ?
P1 C1 1.8512(19) . ?
O1 C9 1.153(3) . ?
O2 C8 1.150(3) . ?
N11 N12 1.355(2) . ?
N11 C11 1.355(3) . ?
N11 C7 1.456(3) . ?
N12 C13 1.333(3) . ?
N21 C21 1.355(3) . ?
N21 N22 1.356(2) . ?
N21 C7 1.457(2) . ?
N22 C23 1.335(3) . ?
C10 O10 1.09(2) . ?
N1 C15 1.154(7) . ?
C15 C16 1.459(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C11 C12 1.366(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C21 C22 1.366(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C1 C6 1.399(3) . ?
C1 C2 1.410(3) . ?
C2 C3 1.401(3) . ?
C2 C7 1.519(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C41 C46 1.392(3) . ?
C41 C42 1.396(3) . ?
C42 C43 1.386(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.394(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.389(3) . ?
C44 C47 1.504(3) . ?
C45 C46 1.392(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C31 C36 1.392(3) . ?
C31 C32 1.399(3) . ?
C36 C35 1.385(3) . ?
C36 H36 0.9300 . ?
C35 C34 1.391(3) . ?
C35 H35 0.9300 . ?
C34 C33 1.392(3) . ?
C34 C37 1.506(3) . ?
C33 C32 1.393(3) . ?
C33 H33 0.9300 . ?
C32 H32 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
S3 O5 1.4348(18) . ?
S3 O4 1.4360(16) . ?
S3 O3 1.4374(19) . ?
S3 C14 1.835(3) . ?
F1 C14 1.331(3) . ?
F2 C14 1.331(3) . ?
F3 C14 1.316(3) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N11 N12 C13 1.5(2) . . . . ?
C7 N11 N12 C13 167.76(17) . . . . ?
C11 N11 N12 Mn1 173.65(13) . . . . ?
C7 N11 N12 Mn1 -20.1(2) . . . . ?
C21 N21 N22 C23 -1.4(2) . . . . ?
C7 N21 N22 C23 -176.33(17) . . . . ?
C21 N21 N22 Mn1 -174.63(13) . . . . ?
C7 N21 N22 Mn1 10.4(2) . . . . ?
N12 N11 C11 C12 -1.3(2) . . . . ?
C7 N11 C11 C12 -167.08(17) . . . . ?
N11 C11 C12 C13 0.5(2) . . . . ?
N11 N12 C13 C12 -1.2(2) . . . . ?
Mn1 N12 C13 C12 -172.76(14) . . . . ?
C11 C12 C13 N12 0.4(2) . . . . ?
N22 N21 C21 C22 0.5(2) . . . . ?
C7 N21 C21 C22 175.34(18) . . . . ?
N21 C21 C22 C23 0.5(2) . . . . ?
N21 N22 C23 C22 1.7(2) . . . . ?
Mn1 N22 C23 C22 174.62(14) . . . . ?
C21 C22 C23 N22 -1.5(2) . . . . ?
C41 P1 C1 C6 54.20(17) . . . . ?
C31 P1 C1 C6 -54.51(16) . . . . ?
Mn1 P1 C1 C6 177.58(13) . . . . ?
C41 P1 C1 C2 -127.90(17) . . . . ?
C31 P1 C1 C2 123.40(18) . . . . ?
Mn1 P1 C1 C2 -4.5(2) . . . . ?
C6 C1 C2 C3 -1.6(3) . . . . ?
P1 C1 C2 C3 -179.43(16) . . . . ?
C6 C1 C2 C7 179.92(18) . . . . ?
P1 C1 C2 C7 2.1(3) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C7 C2 C3 C4 180.0(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
P1 C1 C6 C5 179.10(16) . . . . ?
N12 N11 C7 N21 55.8(2) . . . . ?
C11 N11 C7 N21 -139.92(18) . . . . ?
N12 N11 C7 C2 -75.4(2) . . . . ?
C11 N11 C7 C2 89.0(2) . . . . ?
C21 N21 C7 N11 135.08(19) . . . . ?
N22 N21 C7 N11 -50.7(2) . . . . ?
C21 N21 C7 C2 -94.6(2) . . . . ?
N22 N21 C7 C2 79.6(2) . . . . ?
C3 C2 C7 N11 -113.00(19) . . . . ?
C1 C2 C7 N11 65.6(2) . . . . ?
C3 C2 C7 N21 117.59(19) . . . . ?
C1 C2 C7 N21 -63.8(3) . . . . ?
C31 P1 C41 C46 137.51(16) . . . . ?
C1 P1 C41 C46 33.76(18) . . . . ?
Mn1 P1 C41 C46 -93.68(16) . . . . ?
C31 P1 C41 C42 -51.48(18) . . . . ?
C1 P1 C41 C42 -155.23(16) . . . . ?
Mn1 P1 C41 C42 77.32(17) . . . . ?
C46 C41 C42 C43 -1.7(3) . . . . ?
P1 C41 C42 C43 -172.90(16) . . . . ?
C41 C42 C43 C44 1.9(3) . . . . ?
C42 C43 C44 C45 -1.2(3) . . . . ?
C42 C43 C44 C47 178.1(2) . . . . ?
C43 C44 C45 C46 0.2(3) . . . . ?
C47 C44 C45 C46 -179.0(2) . . . . ?
C44 C45 C46 C41 0.0(3) . . . . ?
C42 C41 C46 C45 0.7(3) . . . . ?
P1 C41 C46 C45 171.86(16) . . . . ?
C41 P1 C31 C36 172.01(15) . . . . ?
C1 P1 C31 C36 -81.93(16) . . . . ?
Mn1 P1 C31 C36 46.49(17) . . . . ?
C41 P1 C31 C32 -11.10(19) . . . . ?
C1 P1 C31 C32 94.96(17) . . . . ?
Mn1 P1 C31 C32 -136.62(15) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
P1 C31 C36 C35 176.81(15) . . . . ?
C31 C36 C35 C34 0.4(3) . . . . ?
C36 C35 C34 C33 0.2(3) . . . . ?
C36 C35 C34 C37 179.64(19) . . . . ?
C35 C34 C33 C32 -0.8(3) . . . . ?
C37 C34 C33 C32 179.73(19) . . . . ?
C34 C33 C32 C31 0.9(3) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
P1 C31 C32 C33 -177.20(15) . . . . ?
O5 S3 C14 F3 -60.0(2) . . . . ?
O4 S3 C14 F3 60.3(2) . . . . ?
O3 S3 C14 F3 -179.49(19) . . . . ?
O5 S3 C14 F2 179.91(18) . . . . ?
O4 S3 C14 F2 -59.8(2) . . . . ?
O3 S3 C14 F2 60.4(2) . . . . ?
O5 S3 C14 F1 60.5(2) . . . . ?
O4 S3 C14 F1 -179.16(17) . . . . ?
O3 S3 C14 F1 -59.0(2) . . . . ?
