#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:07:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179468 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/65/4336526.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_4336526
loop_
_publ_author_name
'Michael K. Coggins'
'Lisa M. Brines'
'Julie A. Kovacs'
_publ_contact_author_address
;
Department of Chemistry
University of Washington
Seattle
Washington, 98195, USA
;
_publ_contact_author_email       kaminsky@chem.washington.edu
_publ_contact_author_fax         00(206)6858665
_publ_contact_author_name        'Werner Kaminsky'
_publ_contact_author_phone       00(206)5437585
_publ_section_title
;
 Synthesis and Structural Characterization of a Series of MnIIIOR
 Complexes, Including a Water-Soluble MnIIIOH That Promotes Aerobic
 Hydrogen-Atom Transfer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12383
_journal_page_last               12393
_journal_paper_doi               10.1021/ic401234t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C17 H29 Mn N5 O3 S, F6 P, C2 H3 N'
_chemical_formula_sum            'C19 H32 F6 Mn N6 O3 P S'
_chemical_formula_weight         624.48
_chemical_name_common            michael069
_chemical_name_systematic
;
 michael069
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-11-08T14:14:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.213(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.099(2)
_cell_length_b                   14.0709(8)
_cell_length_c                   12.1715(7)
_cell_measurement_reflns_used    938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     5324.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            85796
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.31
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.71
_exptl_absorpt_correction_T_max  0.9324
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       prism
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0151P)²+29.3836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                5787
_reflns_number_total             6622
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic401234t_si_005.cif
_cod_data_source_block           michael069_0ma
_cod_database_code               4336526
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.41159(9) 0.3670(2) 0.5522(2) 0.0220(6) Uani 1 1 d . . .
C2 C 0.38098(9) 0.4478(2) 0.5326(2) 0.0200(5) Uani 1 1 d . A .
C3 C 0.36584(11) 0.4887(2) 0.6427(2) 0.0322(7) Uani 1 1 d . . .
H3A H 0.3542 0.4373 0.6877 0.048 Uiso 1 1 calc R . .
H3B H 0.3434 0.5364 0.6287 0.048 Uiso 1 1 calc R . .
H3C H 0.3902 0.5183 0.6818 0.048 Uiso 1 1 calc R . .
C4 C 0.40314(10) 0.5255(2) 0.4655(2) 0.0267(6) Uani 1 1 d . . .
H4A H 0.4277 0.5509 0.5079 0.04 Uiso 1 1 calc R . .
H4B H 0.3826 0.5767 0.4494 0.04 Uiso 1 1 calc R . .
H4C H 0.4132 0.4983 0.3966 0.04 Uiso 1 1 calc R . .
C5 C 0.45238(10) 0.3859(2) 0.6170(3) 0.0329(7) Uani 1 1 d . . .
H5A H 0.4553 0.3393 0.6764 0.049 Uiso 1 1 calc R . .
H5B H 0.4514 0.4501 0.6482 0.049 Uiso 1 1 calc R . .
H5C H 0.477 0.3808 0.5685 0.049 Uiso 1 1 calc R . .
C6 C 0.43139(9) 0.2033(2) 0.5393(2) 0.0225(6) Uani 1 1 d . . .
H6A H 0.4263 0.1798 0.6145 0.027 Uiso 1 1 calc R . .
H6B H 0.4618 0.224 0.5355 0.027 Uiso 1 1 calc R . .
C7 C 0.42286(9) 0.1247(2) 0.4569(2) 0.0251(6) Uani 1 1 d . A .
H7A H 0.4373 0.1399 0.3874 0.03 Uiso 1 1 calc R . .
H7B H 0.4351 0.0645 0.4856 0.03 Uiso 1 1 calc R . .
C9 C 0.3633(2) 0.0514(4) 0.5364(6) 0.0220(14) Uani 0.585(13) 1 d P A 1
H9A H 0.3633 -0.0169 0.5168 0.026 Uiso 0.585(13) 1 calc PR A 1
H9B H 0.3843 0.0614 0.5974 0.026 Uiso 0.585(13) 1 calc PR A 1
C10 C 0.3188(2) 0.0806(4) 0.5724(5) 0.0248(15) Uani 0.585(13) 1 d P A 1
H10A H 0.2971 0.0674 0.5136 0.03 Uiso 0.585(13) 1 calc PR A 1
H10B H 0.3107 0.0456 0.6394 0.03 Uiso 0.585(13) 1 calc PR A 1
C9B C 0.3474(3) 0.0471(5) 0.4887(8) 0.023(2) Uani 0.415(13) 1 d P A 2
H9B1 H 0.3603 -0.0171 0.493 0.028 Uiso 0.415(13) 1 calc PR A 2
H9B2 H 0.3197 0.0429 0.4474 0.028 Uiso 0.415(13) 1 calc PR A 2
C10B C 0.3405(4) 0.0862(6) 0.6025(7) 0.026(2) Uani 0.415(13) 1 d P A 2
H10C H 0.3209 0.0438 0.6429 0.031 Uiso 0.415(13) 1 calc PR A 2
H10D H 0.3683 0.0889 0.6436 0.031 Uiso 0.415(13) 1 calc PR A 2
C12B C 0.3700(5) 0.0843(10) 0.3044(10) 0.014(3) Uani 0.415(13) 1 d P A 2
H12A H 0.3839 0.0221 0.2909 0.017 Uiso 0.415(13) 1 calc PR A 2
H12B H 0.339 0.0779 0.2862 0.017 Uiso 0.415(13) 1 calc PR A 2
C13B C 0.3892(7) 0.1572(13) 0.232(2) 0.025(3) Uani 0.415(13) 1 d P A 2
H13A H 0.4209 0.1568 0.2393 0.03 Uiso 0.415(13) 1 calc PR A 2
H13B H 0.3812 0.1445 0.1538 0.03 Uiso 0.415(13) 1 calc PR A 2
C12 C 0.3675(4) 0.0664(8) 0.3368(8) 0.0193(18) Uani 0.585(13) 1 d P A 1
H12C H 0.3363 0.0528 0.3298 0.023 Uiso 0.585(13) 1 calc PR A 1
H12D H 0.3833 0.0054 0.3349 0.023 Uiso 0.585(13) 1 calc PR A 1
C13 C 0.3815(5) 0.1305(9) 0.2404(13) 0.023(3) Uani 0.585(13) 1 d P A 1
H13C H 0.3654 0.1116 0.1729 0.028 Uiso 0.585(13) 1 calc PR A 1
H13D H 0.4125 0.1202 0.2275 0.028 Uiso 0.585(13) 1 calc PR A 1
C15 C 0.26900(8) 0.2271(2) 0.2911(2) 0.0180(5) Uani 1 1 d . A .
C16 C 0.26883(8) 0.3154(2) 0.2369(2) 0.0196(5) Uani 1 1 d . . .
H16 H 0.287 0.3651 0.2632 0.024 Uiso 1 1 calc R . .
C17 C 0.24256(9) 0.3305(2) 0.1460(2) 0.0215(5) Uani 1 1 d . . .
H17 H 0.2423 0.3903 0.1097 0.026 Uiso 1 1 calc R . .
C18 C 0.21637(8) 0.2565(2) 0.1081(2) 0.0205(5) Uani 1 1 d . . .
C19 C 0.21587(9) 0.1688(2) 0.1597(2) 0.0228(6) Uani 1 1 d . . .
H19 H 0.1978 0.1193 0.1325 0.027 Uiso 1 1 calc R . .
C20 C 0.24197(9) 0.1546(2) 0.2510(2) 0.0222(6) Uani 1 1 d . . .
H20 H 0.2417 0.0948 0.2873 0.027 Uiso 1 1 calc R . .
C23 C 0.40586(10) 0.2201(3) 0.8696(3) 0.0359(8) Uani 1 1 d . . .
C24 C 0.43434(11) 0.2155(3) 0.9648(3) 0.0412(9) Uani 1 1 d . . .
H24A H 0.4578 0.2613 0.9565 0.062 Uiso 1 1 calc R . .
H24B H 0.4463 0.1513 0.9715 0.062 Uiso 1 1 calc R . .
H24C H 0.4183 0.2309 1.0309 0.062 Uiso 1 1 calc R . .
N1 N 0.40254(7) 0.28460(16) 0.51451(18) 0.0173(4) Uani 1 1 d . . .
N2 N 0.37615(8) 0.11221(17) 0.4348(2) 0.0247(5) Uani 1 1 d . . .
N3 N 0.32154(8) 0.18342(19) 0.59447(19) 0.0256(5) Uani 1 1 d . . .
H3D H 0.3399 0.1952 0.6531 0.031 Uiso 1 1 calc R A 1
H3E H 0.2949 0.2076 0.6101 0.031 Uiso 1 1 calc R A 1
N4 N 0.37351(7) 0.2397(2) 0.26305(19) 0.0263(5) Uani 1 1 d . . .
H4D H 0.354 0.2639 0.2126 0.032 Uiso 1 1 calc R A 1
H4E H 0.3988 0.2732 0.258 0.032 Uiso 1 1 calc R A 1
N5 N 0.38358(11) 0.2252(4) 0.7959(3) 0.0649(12) Uani 1 1 d . . .
N6 N 0.18904(7) 0.27241(19) 0.01228(19) 0.0231(5) Uani 1 1 d . . .
F1 F 0.45330(8) 0.6469(3) 0.6978(3) 0.0954(13) Uani 1 1 d . . .
F2 F 0.48480(12) 0.7266(2) 0.8335(2) 0.0812(10) Uani 1 1 d . . .
F3 F 0.48552(10) 0.5707(2) 0.8318(3) 0.0906(11) Uani 1 1 d . . .
F4 F 0.5 0.16032(17) 0.75 0.0270(5) Uani 1 2 d S . .
F5 F 0.50329(7) 0.04719(15) 0.61936(14) 0.0381(5) Uani 1 1 d . . .
F6 F 0.44870(6) 0.04694(14) 0.73880(17) 0.0366(5) Uani 1 1 d . . .
F7 F 0.5 -0.06670(19) 0.75 0.0390(7) Uani 1 2 d S . .
P1 P 0.5 0.04616(7) 0.75 0.0194(2) Uani 1 2 d S . .
P2 P 0.5 0.64960(8) 0.75 0.0226(2) Uani 1 2 d S . .
S1 S 0.33263(2) 0.40711(5) 0.45589(6) 0.02497(16) Uani 1 1 d . . .
Mn1 Mn 0.347163(12) 0.25075(3) 0.43774(3) 0.01480(9) Uani 1 1 d . A .
O1 O 0.29277(6) 0.21079(15) 0.38040(15) 0.0204(4) Uani 1 1 d . . .
O2 O 0.18886(7) 0.35119(17) -0.03100(19) 0.0330(5) Uani 1 1 d . . .
O3 O 0.16695(6) 0.20588(17) -0.02350(17) 0.0280(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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
O O 0.0106 0.006 '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
N1 C1 C2 119.8(2) . .
N1 C1 C5 121.7(3) . .
C2 C1 C5 118.4(3) . .
C1 C2 C4 109.5(2) . .
C1 C2 C3 110.4(2) . .
C4 C2 C3 110.2(2) . .
C1 C2 S1 110.70(19) . .
C4 C2 S1 108.80(19) . .
C3 C2 S1 107.2(2) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C1 C5 H5A 109.5 . .
C1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 C7 109.5(2) . .
N1 C6 H6A 109.8 . .
C7 C6 H6A 109.8 . .
N1 C6 H6B 109.8 . .
C7 C6 H6B 109.8 . .
H6A C6 H6B 108.2 . .
N2 C7 C6 111.4(2) . .
N2 C7 H7A 109.4 . .
C6 C7 H7A 109.4 . .
N2 C7 H7B 109.4 . .
C6 C7 H7B 109.4 . .
H7A C7 H7B 108 . .
C10 C9 N2 109.3(5) . .
C10 C9 H9A 109.8 . .
N2 C9 H9A 109.8 . .
C10 C9 H9B 109.8 . .
N2 C9 H9B 109.8 . .
H9A C9 H9B 108.3 . .
N3 C10 C9 105.5(5) . .
N3 C10 H10A 110.6 . .
C9 C10 H10A 110.6 . .
N3 C10 H10B 110.6 . .
C9 C10 H10B 110.6 . .
H10A C10 H10B 108.8 . .
N2 C9B C10B 106.7(7) . .
N2 C9B H9B1 110.4 . .
C10B C9B H9B1 110.4 . .
N2 C9B H9B2 110.4 . .
C10B C9B H9B2 110.4 . .
H9B1 C9B H9B2 108.6 . .
N3 C10B C9B 109.7(7) . .
N3 C10B H10C 109.7 . .
C9B C10B H10C 109.7 . .
N3 C10B H10D 109.7 . .
C9B C10B H10D 109.7 . .
H10C C10B H10D 108.2 . .
C13B C12B N2 111.8(12) . .
C13B C12B H12A 109.3 . .
N2 C12B H12A 109.3 . .
C13B C12B H12B 109.3 . .
N2 C12B H12B 109.3 . .
H12A C12B H12B 107.9 . .
N4 C13B C12B 106.2(17) . .
N4 C13B H13A 110.5 . .
C12B C13B H13A 110.5 . .
N4 C13B H13B 110.5 . .
C12B C13B H13B 110.5 . .
H13A C13B H13B 108.7 . .
N2 C12 C13 109.3(8) . .
N2 C12 H12C 109.8 . .
C13 C12 H12C 109.8 . .
N2 C12 H12D 109.8 . .
C13 C12 H12D 109.8 . .
H12C C12 H12D 108.3 . .
C12 C13 N4 112.6(10) . .
C12 C13 H13C 109.1 . .
N4 C13 H13C 109.1 . .
C12 C13 H13D 109.1 . .
N4 C13 H13D 109.1 . .
H13C C13 H13D 107.8 . .
O1 C15 C20 118.7(3) . .
O1 C15 C16 122.4(2) . .
C20 C15 C16 118.9(2) . .
C17 C16 C15 120.6(3) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 118.9(3) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C19 C18 C17 121.9(2) . .
C19 C18 N6 119.4(3) . .
C17 C18 N6 118.7(3) . .
C20 C19 C18 118.9(3) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
C19 C20 C15 120.9(3) . .
C19 C20 H20 119.5 . .
C15 C20 H20 119.5 . .
N5 C23 C24 178.9(5) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C1 N1 C6 120.1(2) . .
C1 N1 Mn1 124.43(19) . .
C6 N1 Mn1 115.05(17) . .
C12 N2 C9B 89.1(6) . .
C12 N2 C7 112.7(5) . .
C9B N2 C7 127.3(5) . .
C12 N2 C9 112.4(5) . .
C7 N2 C9 100.9(3) . .
C9B N2 C12B 103.1(6) . .
C7 N2 C12B 107.2(5) . .
C9 N2 C12B 127.4(5) . .
C12 N2 Mn1 111.4(5) . .
C9B N2 Mn1 107.7(3) . .
C7 N2 Mn1 107.42(18) . .
C9 N2 Mn1 111.6(2) . .
C12B N2 Mn1 101.1(5) . .
C10 N3 Mn1 105.9(2) . .
C10B N3 Mn1 106.9(3) . .
C10 N3 H3D 110.6 . .
C10B N3 H3D 82.8 . .
Mn1 N3 H3D 110.6 . .
C10 N3 H3E 110.6 . .
C10B N3 H3E 133 . .
Mn1 N3 H3E 110.6 . .
H3D N3 H3E 108.7 . .
C13B N4 Mn1 118.0(11) . .
C13 N4 Mn1 106.7(5) . .
C13B N4 H4D 112 . .
C13 N4 H4D 110.4 . .
Mn1 N4 H4D 110.4 . .
C13B N4 H4E 96.4 . .
C13 N4 H4E 110.4 . .
Mn1 N4 H4E 110.4 . .
H4D N4 H4E 108.6 . .
O2 N6 O3 122.4(2) . .
O2 N6 C18 118.9(2) . .
O3 N6 C18 118.7(2) . .
F7 P1 F5 90.52(8) . 2_656
F7 P1 F5 90.52(8) . .
F5 P1 F5 178.96(17) 2_656 .
F7 P1 F6 90.39(8) . .
F5 P1 F6 90.00(11) 2_656 .
F5 P1 F6 90.00(11) . .
F7 P1 F6 90.39(8) . 2_656
F5 P1 F6 90.00(11) 2_656 2_656
F5 P1 F6 90.00(11) . 2_656
F6 P1 F6 179.22(16) . 2_656
F7 P1 F4 180 . .
F5 P1 F4 89.48(8) 2_656 .
F5 P1 F4 89.48(8) . .
F6 P1 F4 89.61(8) . .
F6 P1 F4 89.61(8) 2_656 .
F3 P2 F3 89.5(3) 2_656 .
F3 P2 F2 178.51(19) 2_656 .
F3 P2 F2 89.05(17) . .
F3 P2 F2 89.05(17) 2_656 2_656
F3 P2 F2 178.51(19) . 2_656
F2 P2 F2 92.4(2) . 2_656
F3 P2 F1 90.09(18) 2_656 .
F3 P2 F1 87.9(2) . .
F2 P2 F1 89.41(19) . .
F2 P2 F1 92.5(2) 2_656 .
F3 P2 F1 87.9(2) 2_656 2_656
F3 P2 F1 90.09(18) . 2_656
F2 P2 F1 92.5(2) . 2_656
F2 P2 F1 89.41(19) 2_656 2_656
F1 P2 F1 177.2(3) . 2_656
C2 S1 Mn1 100.92(9) . .
O1 Mn1 N1 173.15(9) . .
O1 Mn1 N2 95.50(9) . .
N1 Mn1 N2 82.32(9) . .
O1 Mn1 S1 98.38(7) . .
N1 Mn1 S1 83.94(7) . .
N2 Mn1 S1 166.11(7) . .
O1 Mn1 N3 81.99(9) . .
N1 Mn1 N3 91.19(9) . .
N2 Mn1 N3 77.98(9) . .
S1 Mn1 N3 104.36(7) . .
O1 Mn1 N4 88.41(8) . .
N1 Mn1 N4 97.35(9) . .
N2 Mn1 N4 76.42(10) . .
S1 Mn1 N4 103.45(8) . .
N3 Mn1 N4 151.61(10) . .
C15 O1 Mn1 136.77(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.277(4) .
C1 C2 1.498(4) .
C1 C5 1.503(4) .
C2 C4 1.536(4) .
C2 C3 1.541(4) .
C2 S1 1.844(3) .
C3 H3A 0.98 .
C3 H3B 0.98 .
C3 H3C 0.98 .
C4 H4A 0.98 .
C4 H4B 0.98 .
C4 H4C 0.98 .
C5 H5A 0.98 .
C5 H5B 0.98 .
C5 H5C 0.98 .
C6 N1 1.480(3) .
C6 C7 1.513(4) .
C6 H6A 0.99 .
C6 H6B 0.99 .
C7 N2 1.482(4) .
C7 H7A 0.99 .
C7 H7B 0.99 .
C9 C10 1.516(9) .
C9 N2 1.563(6) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 N3 1.474(6) .
C10 H10A 0.99 .
C10 H10B 0.99 .
C9B N2 1.447(7) .
C9B C10B 1.510(13) .
C9B H9B1 0.99 .
C9B H9B2 0.99 .
C10B N3 1.493(8) .
C10B H10C 0.99 .
C10B H10D 0.99 .
C12B C13B 1.487(19) .
C12B N2 1.643(13) .
C12B H12A 0.99 .
C12B H12B 0.99 .
C13B N4 1.32(2) .
C13B H13A 0.99 .
C13B H13B 0.99 .
C12 N2 1.377(11) .
C12 C13 1.549(15) .
C12 H12C 0.99 .
C12 H12D 0.99 .
C13 N4 1.582(14) .
C13 H13C 0.99 .
C13 H13D 0.99 .
C15 O1 1.321(3) .
C15 C20 1.403(4) .
C15 C16 1.407(4) .
C16 C17 1.378(4) .
C16 H16 0.95 .
C17 C18 1.394(4) .
C17 H17 0.95 .
C18 C19 1.385(4) .
C18 N6 1.446(3) .
C19 C20 1.377(4) .
C19 H19 0.95 .
C20 H20 0.95 .
C23 N5 1.125(5) .
C23 C24 1.444(5) .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
N1 Mn1 1.999(2) .
N2 Mn1 2.148(2) .
N3 Mn1 2.288(2) .
N3 H3D 0.92 .
N3 H3E 0.92 .
N4 Mn1 2.300(2) .
N4 H4D 0.92 .
N4 H4E 0.92 .
N6 O2 1.227(3) .
N6 O3 1.235(3) .
F1 P2 1.573(2) .
F2 P2 1.565(3) .
F3 P2 1.564(3) .
F4 P1 1.606(3) .
F5 P1 1.5956(18) .
F6 P1 1.5982(17) .
F7 P1 1.588(3) .
P1 F5 1.5956(18) 2_656
P1 F6 1.5982(17) 2_656
P2 F3 1.564(3) 2_656
P2 F2 1.565(3) 2_656
P2 F1 1.573(2) 2_656
S1 Mn1 2.2578(8) .
Mn1 O1 1.9013(19) .
