#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:29:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179248 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/68/4316817.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_4316817
loop_
_publ_author_name
'Hendrik J. van der Westhuizen'
'Reinout Meijboom'
'Marietjie Schutte'
'Andreas Roodt'
_publ_section_title
;
 Mechanism for the Formation of Substituted Manganese(V) Cyanidonitrido
 Complexes: Crystallographic and Kinetic Study of the Substitution
 Reactions of trans-[MnN(H2O)(CN)4]2- with Monodentate Pyridine and
 Bidentate Pyridine-Carboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9599
_journal_page_last               9608
_journal_paper_doi               10.1021/ic101274q
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '2(C24 H20 P), C10 H7 Mn N6, C6 H7 N'
_chemical_formula_sum            'C64 H54 Mn N7 P2'
_chemical_formula_weight         1038.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL-97
_cell_angle_alpha                93.878(3)
_cell_angle_beta                 91.339(3)
_cell_angle_gamma                105.962(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6059(12)
_cell_length_b                   11.6267(14)
_cell_length_c                   25.636(3)
_cell_measurement_reflns_used    794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.68
_cell_measurement_theta_min      2.38
_cell_volume                     2743.8(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Brendt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.1804
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16514
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      1.25
_exptl_crystal_density_method    'Flotation in benzene/diiodomethane'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         10692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1809
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0511P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                4598
_reflns_number_total             10692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101274q_si_002_1.cif
_cod_data_source_block           mn3pic
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316817
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.00907(7) 0.26379(6) 0.28024(3) 0.0389(2) Uani 1 1 d . . .
P1 P 0.48779(13) 0.76587(10) 0.13789(5) 0.0364(3) Uani 1 1 d . . .
P2 P 0.38915(13) 0.21099(10) 0.53249(5) 0.0352(3) Uani 1 1 d . . .
N1N N -0.1492(4) 0.2196(3) 0.29402(16) 0.0582(12) Uani 1 1 d . . .
C1 C 0.0698(5) 0.1197(4) 0.29806(17) 0.0379(12) Uani 1 1 d . . .
N1 N 0.1059(4) 0.0392(4) 0.31116(15) 0.0523(12) Uani 1 1 d . . .
C2 C -0.0165(5) 0.2019(4) 0.2051(2) 0.0413(13) Uani 1 1 d . . .
N2 N -0.0294(5) 0.1627(4) 0.16239(18) 0.0641(13) Uani 1 1 d . . .
C3 C 0.0057(5) 0.4258(5) 0.26053(19) 0.0509(14) Uani 1 1 d . . .
N3 N 0.0059(5) 0.5209(4) 0.25054(19) 0.0809(16) Uani 1 1 d . . .
C4 C 0.0867(5) 0.3363(4) 0.3512(2) 0.0402(12) Uani 1 1 d . . .
N4 N 0.1290(4) 0.3771(3) 0.39265(17) 0.0520(12) Uani 1 1 d . . .
N11 N 0.2623(4) 0.3331(3) 0.25884(14) 0.0373(9) Uani 1 1 d . . .
C11 C 0.3312(5) 0.2605(4) 0.23383(17) 0.0397(12) Uani 1 1 d . . .
H11 H 0.2760 0.1843 0.2213 0.048 Uiso 1 1 calc R . .
C12 C 0.4774(5) 0.2908(5) 0.22546(19) 0.0491(13) Uani 1 1 d . . .
C13 C 0.5580(6) 0.4023(5) 0.2440(2) 0.0655(16) Uani 1 1 d . . .
H13 H 0.6575 0.4260 0.2399 0.079 Uiso 1 1 calc R . .
C14 C 0.4912(6) 0.4791(5) 0.2688(2) 0.0675(17) Uani 1 1 d . . .
H14 H 0.5445 0.5560 0.2812 0.081 Uiso 1 1 calc R . .
C15 C 0.3439(6) 0.4410(4) 0.27527(19) 0.0513(14) Uani 1 1 d . . .
H15 H 0.2998 0.4943 0.2921 0.062 Uiso 1 1 calc R . .
C16 C 0.5436(6) 0.2023(5) 0.1966(3) 0.090(2) Uani 1 1 d . . .
H16A H 0.4690 0.1301 0.1860 0.135 Uiso 1 1 calc R . .
H16B H 0.6143 0.1839 0.2192 0.135 Uiso 1 1 calc R . .
H16C H 0.5895 0.2368 0.1662 0.135 Uiso 1 1 calc R . .
C111 C 0.6109(4) 0.7835(4) 0.19320(17) 0.0350(11) Uani 1 1 d . . .
C112 C 0.6940(5) 0.7036(4) 0.19803(19) 0.0448(13) Uani 1 1 d . . .
H112 H 0.6799 0.6376 0.1739 0.054 Uiso 1 1 calc R . .
C113 C 0.7971(5) 0.7215(4) 0.2382(2) 0.0497(14) Uani 1 1 d . . .
H113 H 0.8516 0.6673 0.2414 0.060 Uiso 1 1 calc R . .
C114 C 0.8190(5) 0.8193(5) 0.2733(2) 0.0490(14) Uani 1 1 d . . .
H114 H 0.8888 0.8313 0.3003 0.059 Uiso 1 1 calc R . .
C115 C 0.7395(5) 0.8996(4) 0.26911(19) 0.0536(14) Uani 1 1 d . . .
H115 H 0.7557 0.9661 0.2931 0.064 Uiso 1 1 calc R . .
C116 C 0.6356(5) 0.8818(4) 0.2294(2) 0.0517(14) Uani 1 1 d . . .
H116 H 0.5812 0.9363 0.2268 0.062 Uiso 1 1 calc R . .
C121 C 0.5859(5) 0.8434(4) 0.08612(17) 0.0376(11) Uani 1 1 d . . .
C122 C 0.7148(5) 0.9334(4) 0.09766(19) 0.0467(13) Uani 1 1 d . . .
H122 H 0.7520 0.9508 0.1320 0.056 Uiso 1 1 calc R . .
C123 C 0.7872(6) 0.9969(4) 0.0580(2) 0.0591(15) Uani 1 1 d . . .
H123 H 0.8737 1.0563 0.0656 0.071 Uiso 1 1 calc R . .
C124 C 0.7314(6) 0.9720(5) 0.0078(2) 0.0654(16) Uani 1 1 d . . .
H124 H 0.7807 1.0151 -0.0186 0.078 Uiso 1 1 calc R . .
C125 C 0.6028(6) 0.8839(4) -0.0045(2) 0.0544(14) Uani 1 1 d . . .
H125 H 0.5655 0.8677 -0.0388 0.065 Uiso 1 1 calc R . .
C126 C 0.5310(5) 0.8206(4) 0.03509(18) 0.0435(12) Uani 1 1 d . . .
H126 H 0.4441 0.7616 0.0273 0.052 Uiso 1 1 calc R . .
C131 C 0.3445(5) 0.8305(4) 0.15497(18) 0.0376(11) Uani 1 1 d . . .
C132 C 0.2992(5) 0.9030(4) 0.12174(19) 0.0508(14) Uani 1 1 d . . .
H132 H 0.3432 0.9192 0.0901 0.061 Uiso 1 1 calc R . .
C133 C 0.1878(6) 0.9512(5) 0.1359(2) 0.0638(16) Uani 1 1 d . . .
H133 H 0.1559 0.9984 0.1131 0.077 Uiso 1 1 calc R . .
C134 C 0.1243(5) 0.9314(4) 0.1822(2) 0.0548(14) Uani 1 1 d . . .
H134 H 0.0508 0.9659 0.1914 0.066 Uiso 1 1 calc R . .
C135 C 0.1692(6) 0.8602(5) 0.2153(2) 0.0680(17) Uani 1 1 d . . .
H135 H 0.1255 0.8454 0.2471 0.082 Uiso 1 1 calc R . .
C136 C 0.2791(6) 0.8101(5) 0.2017(2) 0.0616(16) Uani 1 1 d . . .
H136 H 0.3092 0.7620 0.2246 0.074 Uiso 1 1 calc R . .
C141 C 0.4168(5) 0.6099(4) 0.11819(17) 0.0366(11) Uani 1 1 d . . .
C142 C 0.2928(5) 0.5421(4) 0.13970(19) 0.0485(13) Uani 1 1 d . . .
H142 H 0.2407 0.5797 0.1619 0.058 Uiso 1 1 calc R . .
C143 C 0.2456(6) 0.4195(5) 0.1286(2) 0.0606(15) Uani 1 1 d . . .
H143 H 0.1616 0.3750 0.1430 0.073 Uiso 1 1 calc R . .
C144 C 0.3219(6) 0.3639(5) 0.0966(2) 0.0636(16) Uani 1 1 d . . .
H144 H 0.2904 0.2811 0.0895 0.076 Uiso 1 1 calc R . .
C145 C 0.4450(6) 0.4288(5) 0.0747(2) 0.0622(15) Uani 1 1 d . . .
H145 H 0.4959 0.3901 0.0525 0.075 Uiso 1 1 calc R . .
C146 C 0.4933(5) 0.5512(4) 0.08560(19) 0.0485(13) Uani 1 1 d . . .
H146 H 0.5776 0.5948 0.0711 0.058 Uiso 1 1 calc R . .
C211 C 0.2544(5) 0.0685(4) 0.53120(17) 0.0337(11) Uani 1 1 d . . .
C212 C 0.1780(5) 0.0347(4) 0.57577(19) 0.0482(13) Uani 1 1 d . . .
H212 H 0.1954 0.0866 0.6059 0.058 Uiso 1 1 calc R . .
C213 C 0.0763(5) -0.0757(5) 0.5753(2) 0.0545(14) Uani 1 1 d . . .
H213 H 0.0267 -0.0987 0.6053 0.065 Uiso 1 1 calc R . .
C214 C 0.0491(5) -0.1507(4) 0.5310(2) 0.0484(13) Uani 1 1 d . . .
H214 H -0.0204 -0.2244 0.5307 0.058 Uiso 1 1 calc R . .
C215 C 0.1223(5) -0.1192(4) 0.4867(2) 0.0478(13) Uani 1 1 d . . .
H215 H 0.1029 -0.1716 0.4566 0.057 Uiso 1 1 calc R . .
C216 C 0.2261(5) -0.0084(4) 0.48656(19) 0.0440(12) Uani 1 1 d . . .
H216 H 0.2759 0.0134 0.4565 0.053 Uiso 1 1 calc R . .
C221 C 0.4596(5) 0.2286(4) 0.46900(17) 0.0343(11) Uani 1 1 d . . .
C222 C 0.6037(5) 0.2326(4) 0.46048(19) 0.0396(12) Uani 1 1 d . . .
H222 H 0.6662 0.2315 0.4886 0.048 Uiso 1 1 calc R . .
C223 C 0.6536(5) 0.2382(4) 0.4107(2) 0.0490(13) Uani 1 1 d . . .
H223 H 0.7498 0.2404 0.4054 0.059 Uiso 1 1 calc R . .
C224 C 0.5641(6) 0.2405(4) 0.3686(2) 0.0519(14) Uani 1 1 d . . .
H224 H 0.5993 0.2445 0.3351 0.062 Uiso 1 1 calc R . .
C225 C 0.4214(5) 0.2368(4) 0.3763(2) 0.0524(14) Uani 1 1 d . . .
H225 H 0.3606 0.2393 0.3479 0.063 Uiso 1 1 calc R . .
C226 C 0.3685(5) 0.2293(4) 0.42538(19) 0.0479(13) Uani 1 1 d . . .
H226 H 0.2714 0.2247 0.4299 0.057 Uiso 1 1 calc R . .
C231 C 0.3061(5) 0.3265(4) 0.55364(19) 0.0380(12) Uani 1 1 d . . .
C232 C 0.2584(5) 0.3942(4) 0.5179(2) 0.0505(14) Uani 1 1 d . . .
H232 H 0.2810 0.3894 0.4828 0.061 Uiso 1 1 calc R . .
C233 C 0.1767(6) 0.4687(5) 0.5359(3) 0.0726(19) Uani 1 1 d . . .
H233 H 0.1443 0.5144 0.5124 0.087 Uiso 1 1 calc R . .
C234 C 0.1426(6) 0.4770(5) 0.5866(3) 0.077(2) Uani 1 1 d . . .
H234 H 0.0851 0.5261 0.5971 0.093 Uiso 1 1 calc R . .
C235 C 0.1921(6) 0.4134(5) 0.6228(3) 0.0742(18) Uani 1 1 d . . .
H235 H 0.1700 0.4202 0.6578 0.089 Uiso 1 1 calc R . .
C236 C 0.2755(6) 0.3391(4) 0.6059(2) 0.0579(15) Uani 1 1 d . . .
H236 H 0.3114 0.2971 0.6300 0.069 Uiso 1 1 calc R . .
C241 C 0.5319(5) 0.2151(4) 0.58002(16) 0.0340(11) Uani 1 1 d . . .
C242 C 0.6345(5) 0.3230(4) 0.59380(18) 0.0456(13) Uani 1 1 d . . .
H242 H 0.6258 0.3929 0.5801 0.055 Uiso 1 1 calc R . .
C243 C 0.7494(5) 0.3275(5) 0.62779(19) 0.0531(14) Uani 1 1 d . . .
H243 H 0.8193 0.3998 0.6366 0.064 Uiso 1 1 calc R . .
C244 C 0.7601(6) 0.2247(5) 0.64854(19) 0.0571(15) Uani 1 1 d . . .
H244 H 0.8380 0.2279 0.6713 0.069 Uiso 1 1 calc R . .
C245 C 0.6588(6) 0.1179(5) 0.63639(19) 0.0543(14) Uani 1 1 d . . .
H245 H 0.6670 0.0491 0.6512 0.065 Uiso 1 1 calc R . .
C246 C 0.5434(5) 0.1122(4) 0.60193(17) 0.0418(12) Uani 1 1 d . . .
H246 H 0.4738 0.0395 0.5935 0.050 Uiso 1 1 calc R . .
N1P N 0.7797(5) 0.3696(6) 0.0303(3) 0.0858(16) Uani 1 1 d . . .
C1P C 0.8209(6) 0.4836(7) 0.0193(3) 0.0781(19) Uani 1 1 d . . .
H1P H 0.8046 0.5005 -0.0149 0.094 Uiso 1 1 calc R . .
C2P C 0.8857(6) 0.5787(6) 0.0545(3) 0.0788(19) Uani 1 1 d . . .
C3P C 0.9104(8) 0.5519(10) 0.1047(4) 0.107(3) Uani 1 1 d . . .
H3P H 0.9555 0.6130 0.1299 0.129 Uiso 1 1 calc R . .
C4P C 0.8695(9) 0.4376(12) 0.1174(4) 0.121(3) Uani 1 1 d . . .
H4P H 0.8837 0.4194 0.1516 0.145 Uiso 1 1 calc R . .
C5P C 0.8074(8) 0.3490(8) 0.0801(4) 0.103(3) Uani 1 1 d . . .
H5P H 0.7826 0.2701 0.0893 0.124 Uiso 1 1 calc R . .
C6P C 0.9274(8) 0.7040(6) 0.0378(3) 0.144(3) Uani 1 1 d . . .
H61P H 0.9706 0.7589 0.0672 0.216 Uiso 1 1 calc R . .
H62P H 0.8427 0.7233 0.0249 0.216 Uiso 1 1 calc R . .
H63P H 0.9958 0.7103 0.0107 0.216 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
N1N Mn C4 96.9(2) . . ?
N1N Mn C3 97.5(2) . . ?
C4 Mn C3 88.94(18) . . ?
N1N Mn C2 97.4(2) . . ?
C4 Mn C2 165.67(19) . . ?
C3 Mn C2 90.54(19) . . ?
N1N Mn C1 97.84(19) . . ?
C4 Mn C1 86.97(18) . . ?
C3 Mn C1 164.50(19) . . ?
C2 Mn C1 89.75(18) . . ?
N1N Mn N11 179.44(18) . . ?
C4 Mn N11 82.82(16) . . ?
C3 Mn N11 83.00(17) . . ?
C2 Mn N11 82.90(16) . . ?
C1 Mn N11 81.66(15) . . ?
C141 P1 C111 109.2(2) . . ?
C141 P1 C131 110.5(2) . . ?
C111 P1 C131 109.4(2) . . ?
C141 P1 C121 110.3(2) . . ?
C111 P1 C121 108.0(2) . . ?
C131 P1 C121 109.4(2) . . ?
C221 P2 C211 108.4(2) . . ?
C221 P2 C231 113.0(2) . . ?
C211 P2 C231 108.3(2) . . ?
C221 P2 C241 110.3(2) . . ?
C211 P2 C241 109.5(2) . . ?
C231 P2 C241 107.4(2) . . ?
N1 C1 Mn 176.2(4) . . ?
N2 C2 Mn 177.4(4) . . ?
N3 C3 Mn 177.9(5) . . ?
N4 C4 Mn 178.6(5) . . ?
C15 N11 C11 115.8(4) . . ?
C15 N11 Mn 121.7(3) . . ?
C11 N11 Mn 122.3(3) . . ?
N11 C11 C12 124.8(4) . . ?
N11 C11 H11 117.6 . . ?
C12 C11 H11 117.6 . . ?
C13 C12 C11 117.4(5) . . ?
C13 C12 C16 122.2(5) . . ?
C11 C12 C16 120.4(5) . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 119.2(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N11 C15 C14 123.4(5) . . ?
N11 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C116 C111 C112 118.4(4) . . ?
C116 C111 P1 121.3(3) . . ?
C112 C111 P1 120.0(3) . . ?
C113 C112 C111 120.6(4) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C114 C113 C112 119.7(5) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C113 C114 C115 120.8(5) . . ?
C113 C114 H114 119.6 . . ?
C115 C114 H114 119.6 . . ?
C114 C115 C116 119.8(5) . . ?
C114 C115 H115 120.1 . . ?
C116 C115 H115 120.1 . . ?
C115 C116 C111 120.7(4) . . ?
C115 C116 H116 119.6 . . ?
C111 C116 H116 119.6 . . ?
C126 C121 C122 119.1(4) . . ?
C126 C121 P1 120.8(4) . . ?
C122 C121 P1 119.9(4) . . ?
C123 C122 C121 120.0(5) . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C124 C123 C122 119.9(5) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
C123 C124 C125 121.2(5) . . ?
C123 C124 H124 119.4 . . ?
C125 C124 H124 119.4 . . ?
C126 C125 C124 118.8(5) . . ?
C126 C125 H125 120.6 . . ?
C124 C125 H125 120.6 . . ?
C125 C126 C121 121.0(5) . . ?
C125 C126 H126 119.5 . . ?
C121 C126 H126 119.5 . . ?
C136 C131 C132 118.8(4) . . ?
C136 C131 P1 120.4(3) . . ?
C132 C131 P1 120.8(4) . . ?
C131 C132 C133 119.4(5) . . ?
C131 C132 H132 120.3 . . ?
C133 C132 H132 120.3 . . ?
C134 C133 C132 121.6(5) . . ?
C134 C133 H133 119.2 . . ?
C132 C133 H133 119.2 . . ?
C133 C134 C135 119.2(5) . . ?
C133 C134 H134 120.4 . . ?
C135 C134 H134 120.4 . . ?
C134 C135 C136 120.2(5) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C131 C136 C135 120.7(5) . . ?
C131 C136 H136 119.6 . . ?
C135 C136 H136 119.6 . . ?
C142 C141 C146 118.4(4) . . ?
C142 C141 P1 120.6(4) . . ?
C146 C141 P1 120.7(4) . . ?
C143 C142 C141 120.8(5) . . ?
C143 C142 H142 119.6 . . ?
C141 C142 H142 119.6 . . ?
C144 C143 C142 119.9(5) . . ?
C144 C143 H143 120.1 . . ?
C142 C143 H143 120.1 . . ?
C143 C144 C145 120.5(5) . . ?
C143 C144 H144 119.7 . . ?
C145 C144 H144 119.7 . . ?
C144 C145 C146 120.1(5) . . ?
C144 C145 H145 120.0 . . ?
C146 C145 H145 120.0 . . ?
C145 C146 C141 120.3(5) . . ?
C145 C146 H146 119.8 . . ?
C141 C146 H146 119.8 . . ?
C216 C211 C212 119.4(4) . . ?
C216 C211 P2 120.7(4) . . ?
C212 C211 P2 119.9(4) . . ?
C213 C212 C211 120.2(5) . . ?
C213 C212 H212 119.9 . . ?
C211 C212 H212 119.9 . . ?
C214 C213 C212 119.9(5) . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C214 C215 121.0(5) . . ?
C213 C214 H214 119.5 . . ?
C215 C214 H214 119.5 . . ?
C214 C215 C216 119.9(5) . . ?
C214 C215 H215 120.1 . . ?
C216 C215 H215 120.1 . . ?
C211 C216 C215 119.7(5) . . ?
C211 C216 H216 120.1 . . ?
C215 C216 H216 120.1 . . ?
C222 C221 C226 118.1(4) . . ?
C222 C221 P2 121.0(3) . . ?
C226 C221 P2 120.7(3) . . ?
C223 C222 C221 120.2(4) . . ?
C223 C222 H222 119.9 . . ?
C221 C222 H222 119.9 . . ?
C224 C223 C222 121.1(5) . . ?
C224 C223 H223 119.4 . . ?
C222 C223 H223 119.4 . . ?
C223 C224 C225 119.4(5) . . ?
C223 C224 H224 120.3 . . ?
C225 C224 H224 120.3 . . ?
C226 C225 C224 120.6(5) . . ?
C226 C225 H225 119.7 . . ?
C224 C225 H225 119.7 . . ?
C225 C226 C221 120.6(5) . . ?
C225 C226 H226 119.7 . . ?
C221 C226 H226 119.7 . . ?
C236 C231 C232 119.4(4) . . ?
C236 C231 P2 118.8(3) . . ?
C232 C231 P2 121.4(4) . . ?
C233 C232 C231 118.3(5) . . ?
C233 C232 H232 120.9 . . ?
C231 C232 H232 120.9 . . ?
C234 C233 C232 121.8(6) . . ?
C234 C233 H233 119.1 . . ?
C232 C233 H233 119.1 . . ?
C233 C234 C235 120.8(6) . . ?
C233 C234 H234 119.6 . . ?
C235 C234 H234 119.6 . . ?
C234 C235 C236 118.5(6) . . ?
C234 C235 H235 120.8 . . ?
C236 C235 H235 120.8 . . ?
C231 C236 C235 121.1(5) . . ?
C231 C236 H236 119.4 . . ?
C235 C236 H236 119.4 . . ?
C242 C241 C246 119.4(4) . . ?
C242 C241 P2 119.1(3) . . ?
C246 C241 P2 121.5(3) . . ?
C243 C242 C241 120.3(4) . . ?
C243 C242 H242 119.9 . . ?
C241 C242 H242 119.9 . . ?
C244 C243 C242 119.5(5) . . ?
C244 C243 H243 120.2 . . ?
C242 C243 H243 120.2 . . ?
C245 C244 C243 121.2(5) . . ?
C245 C244 H244 119.4 . . ?
C243 C244 H244 119.4 . . ?
C244 C245 C246 119.8(4) . . ?
C244 C245 H245 120.1 . . ?
C246 C245 H245 120.1 . . ?
C245 C246 C241 119.8(4) . . ?
C245 C246 H246 120.1 . . ?
C241 C246 H246 120.1 . . ?
C1P N1P C5P 115.5(6) . . ?
N1P C1P C2P 125.2(7) . . ?
N1P C1P H1P 117.4 . . ?
C2P C1P H1P 117.4 . . ?
C1P C2P C3P 116.6(7) . . ?
C1P C2P C6P 120.6(8) . . ?
C3P C2P C6P 122.8(8) . . ?
C4P C3P C2P 120.1(8) . . ?
C4P C3P H3P 120.0 . . ?
C2P C3P H3P 120.0 . . ?
C3P C4P C5P 119.5(10) . . ?
C3P C4P H4P 120.2 . . ?
C5P C4P H4P 120.2 . . ?
N1P C5P C4P 123.1(8) . . ?
N1P C5P H5P 118.4 . . ?
C4P C5P H5P 118.4 . . ?
C2P C6P H61P 109.5 . . ?
C2P C6P H62P 109.5 . . ?
H61P C6P H62P 109.5 . . ?
C2P C6P H63P 109.5 . . ?
H61P C6P H63P 109.5 . . ?
H62P C6P H63P 109.5 . . ?
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
Mn N1N 1.523(4) . ?
Mn C4 1.989(5) . ?
Mn C3 1.992(5) . ?
Mn C2 1.995(5) . ?
Mn C1 1.996(5) . ?
Mn N11 2.431(4) . ?
P1 C141 1.785(4) . ?
P1 C111 1.789(4) . ?
P1 C131 1.790(4) . ?
P1 C121 1.793(5) . ?
P2 C221 1.780(4) . ?
P2 C211 1.798(4) . ?
P2 C231 1.801(4) . ?
P2 C241 1.801(4) . ?
C1 N1 1.150(5) . ?
C2 N2 1.148(5) . ?
C3 N3 1.151(5) . ?
C4 N4 1.151(5) . ?
N11 C15 1.318(5) . ?
N11 C11 1.348(5) . ?
C11 C12 1.376(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(6) . ?
C12 C16 1.514(7) . ?
C13 C14 1.367(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C111 C116 1.386(6) . ?
C111 C112 1.391(5) . ?
C112 C113 1.376(6) . ?
C112 H112 0.9300 . ?
C113 C114 1.366(6) . ?
C113 H113 0.9300 . ?
C114 C115 1.367(6) . ?
C114 H114 0.9300 . ?
C115 C116 1.373(6) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C121 C126 1.380(6) . ?
C121 C122 1.394(6) . ?
C122 C123 1.382(6) . ?
C122 H122 0.9300 . ?
C123 C124 1.364(6) . ?
C123 H123 0.9300 . ?
C124 C125 1.385(7) . ?
C124 H124 0.9300 . ?
C125 C126 1.379(6) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C131 C136 1.371(6) . ?
C131 C132 1.381(5) . ?
C132 C133 1.383(6) . ?
C132 H132 0.9300 . ?
C133 C134 1.351(7) . ?
C133 H133 0.9300 . ?
C134 C135 1.366(6) . ?
C134 H134 0.9300 . ?
C135 C136 1.380(7) . ?
C135 H135 0.9300 . ?
C136 H136 0.9300 . ?
C141 C142 1.384(6) . ?
C141 C146 1.390(6) . ?
C142 C143 1.379(6) . ?
C142 H142 0.9300 . ?
C143 C144 1.359(7) . ?
C143 H143 0.9300 . ?
C144 C145 1.371(7) . ?
C144 H144 0.9300 . ?
C145 C146 1.376(6) . ?
C145 H145 0.9300 . ?
C146 H146 0.9300 . ?
C211 C216 1.377(6) . ?
C211 C212 1.393(6) . ?
C212 C213 1.382(6) . ?
C212 H212 0.9300 . ?
C213 C214 1.359(6) . ?
C213 H213 0.9300 . ?
C214 C215 1.368(6) . ?
C214 H214 0.9300 . ?
C215 C216 1.396(6) . ?
C215 H215 0.9300 . ?
C216 H216 0.9300 . ?
C221 C222 1.396(6) . ?
C221 C226 1.405(5) . ?
C222 C223 1.374(6) . ?
C222 H222 0.9300 . ?
C223 C224 1.370(6) . ?
C223 H223 0.9300 . ?
C224 C225 1.379(6) . ?
C224 H224 0.9300 . ?
C225 C226 1.366(6) . ?
C225 H225 0.9300 . ?
C226 H226 0.9300 . ?
C231 C236 1.384(6) . ?
C231 C232 1.396(6) . ?
C232 C233 1.385(7) . ?
C232 H232 0.9300 . ?
C233 C234 1.351(8) . ?
C233 H233 0.9300 . ?
C234 C235 1.378(7) . ?
C234 H234 0.9300 . ?
C235 C236 1.386(7) . ?
C235 H235 0.9300 . ?
C236 H236 0.9300 . ?
C241 C242 1.384(6) . ?
C241 C246 1.386(5) . ?
C242 C243 1.378(6) . ?
C242 H242 0.9300 . ?
C243 C244 1.368(6) . ?
C243 H243 0.9300 . ?
C244 C245 1.362(6) . ?
C244 H244 0.9300 . ?
C245 C246 1.385(6) . ?
C245 H245 0.9300 . ?
C246 H246 0.9300 . ?
N1P C1P 1.326(7) . ?
N1P C5P 1.350(9) . ?
C1P C2P 1.372(8) . ?
C1P H1P 0.9300 . ?
C2P C3P 1.376(9) . ?
C2P C6P 1.495(8) . ?
C3P C4P 1.343(10) . ?
C3P H3P 0.9300 . ?
C4P C5P 1.354(10) . ?
C4P H4P 0.9300 . ?
C5P H5P 0.9300 . ?
C6P H61P 0.9600 . ?
C6P H62P 0.9600 . ?
C6P H63P 0.9600 . ?
