#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:31:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179794 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/90/7009002.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_7009002
loop_
_publ_author_name
'Youssef, Morsy Abu'
'Escuer, Albert'
'Goher, Mohamed A. S.'
'Mautner, Franz A.'
'Vicente, Ramon'
_publ_section_title
;
 Structure and magnetic behaviour of
 [{Mn2(3-Et,4-Mepy)6(μ1,1-N3)2(μ1,3-N3)}n][PF6]n and
 [{Mn2(3-ampy)4(μ1,1-N3)2(μ1,3-N3)(N3)(H2O)· 4H2O}n], two
 alternating ferro--antiferromagnetic one-dimensional compounds
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              413
_journal_paper_doi               10.1039/a907835e
_journal_year                    2000
_chemical_formula_sum            'C48 H66 F6 Mn2 N15 P'
_chemical_formula_weight         1108.01
_chemical_name_common            '[Mn2(3-Et,4-Me-pyridine)6(N3)3](PF6)'
_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
_cell_angle_alpha                99.50(3)
_cell_angle_beta                 106.81(3)
_cell_angle_gamma                98.56(3)
_cell_formula_units_Z            1
_cell_length_a                   8.988(3)
_cell_length_b                   10.924(4)
_cell_length_c                   15.272(5)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      9.1
_cell_volume                     1384.7(9)
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       'Omega-scan; delta Omega: 1.30 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5466
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        17
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         '3  (0 2 0; -1 -3 2; -1 -1 3)'
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      1.32(3)
_exptl_crystal_density_method    'suspension method'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0004(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.173
_refine_ls_goodness_of_fit_obs   1.234
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         4805
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.198
_refine_ls_restrained_S_obs      1.231
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_obs          0.0881
_refine_ls_shift/esd_max         0.352
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0415P)²+5.6443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2356
_refine_ls_wR_factor_obs         0.2222
_reflns_number_observed          4145
_reflns_number_total             4873
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907835e.txt
_cod_data_source_block           mam26d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+5.6443P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+5.6443P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1384.7(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009002
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.16197(11) 0.58025(9) 0.97839(7) 0.0508(3) Uani 1 d . .
N11 N 0.3745(8) 0.5191(7) 0.9658(5) 0.080(2) Uani 1 d . .
N12 N 0.5000 0.5000 1.0000 0.067(2) Uani 1 d S .
N21 N 0.0694(6) 0.3925(5) 1.0079(4) 0.0555(13) Uani 1 d . .
N22 N 0.1636(7) 0.3354(5) 1.0464(4) 0.0600(14) Uani 1 d . .
N23 N 0.2540(9) 0.2816(7) 1.0844(6) 0.102(2) Uani 1 d . .
N1 N 0.2341(7) 0.7766(6) 0.9501(4) 0.069(2) Uani 1 d . .
C1 C 0.3320(9) 0.7925(7) 0.8996(5) 0.070(2) Uani 1 d . .
H1 H 0.3799(9) 0.7255(7) 0.8853(5) 0.084 Uiso 1 calc R .
C2 C 0.3678(9) 0.8995(7) 0.8669(5) 0.070(2) Uani 1 d . .
C3 C 0.3010(10) 1.0019(7) 0.8914(6) 0.078(2) Uani 1 d . .
C4 C 0.2028(11) 0.9874(7) 0.9451(7) 0.091(3) Uani 1 d . .
H4 H 0.1584(11) 1.0546(7) 0.9639(7) 0.109 Uiso 1 calc R .
C5 C 0.1698(10) 0.8754(7) 0.9709(6) 0.076(2) Uani 1 d . .
H5 H 0.0991(10) 0.8675(7) 1.0046(6) 0.091 Uiso 1 calc R .
C6 C 0.4742(11) 0.9009(10) 0.8063(7) 0.103(3) Uani 1 d . .
H6A H 0.5325(11) 0.9869(10) 0.8162(7) 0.124 Uiso 1 calc R .
H6B H 0.5508(11) 0.8485(10) 0.8249(7) 0.124 Uiso 1 calc R .
C7 C 0.3828(16) 0.8538(15) 0.7059(8) 0.166(6) Uani 1 d . .
H7A H 0.3411(93) 0.7643(22) 0.6938(14) 0.200 Uiso 1 calc R .
H7B H 0.4511(31) 0.8694(82) 0.6691(8) 0.200 Uiso 1 calc R .
H7C H 0.2967(68) 0.8971(63) 0.6894(17) 0.200 Uiso 1 calc R .
C8 C 0.3345(14) 1.1249(8) 0.8592(8) 0.119(4) Uani 1 d . .
H8A H 0.2581(49) 1.1749(29) 0.8671(44) 0.142 Uiso 1 calc R .
H8B H 0.3272(79) 1.1056(8) 0.7942(14) 0.142 Uiso 1 calc R .
H8C H 0.4395(32) 1.1718(31) 0.8958(32) 0.142 Uiso 1 calc R .
N2 N 0.0498(25) 0.5301(23) 0.8191(20) 0.059(4) Uani 0.50 d PD 1
C9 C -0.0280(23) 0.6096(16) 0.7749(17) 0.061(5) Uani 0.50 d PD 1
H9 H -0.0271(23) 0.6881(16) 0.8098(17) 0.073 Uiso 0.50 calc PR 1
C10 C -0.1097(20) 0.5797(21) 0.6797(17) 0.088(9) Uani 0.50 d PD 1
C11 C -0.1126(20) 0.4636(22) 0.6267(18) 0.081(7) Uani 0.50 d PD 1
C12 C -0.0335(21) 0.3841(22) 0.6723(18) 0.089(7) Uani 0.50 d PD 1
H12 H -0.0327(21) 0.3050(22) 0.6390(18) 0.106 Uiso 0.50 calc PR 1
C13 C 0.0470(22) 0.4201(21) 0.7689(18) 0.073(7) Uani 0.50 d PD 1
H13 H 0.1003(22) 0.3638(21) 0.7984(18) 0.087 Uiso 0.50 calc PR 1
C14 C -0.1931(30) 0.6680(34) 0.6337(22) 0.104(9) Uani 0.50 d PD 1
H14A H -0.1399(30) 0.6951(34) 0.5911(22) 0.124 Uiso 0.50 calc PR 1
H14B H -0.2999(30) 0.6228(34) 0.5961(22) 0.124 Uiso 0.50 calc PR 1
C15 C -0.2042(49) 0.7758(36) 0.6924(22) 0.189(18) Uani 0.50 d P 1
H15A H -0.2782(200) 0.8185(119) 0.6569(40) 0.226 Uiso 0.50 calc PR 1
H15B H -0.1017(71) 0.8317(101) 0.7193(120) 0.226 Uiso 0.50 calc PR 1
H15C H -0.2405(256) 0.7514(40) 0.7416(93) 0.226 Uiso 0.50 calc PR 1
C16 C -0.1952(27) 0.4156(26) 0.5229(16) 0.119(9) Uani 0.50 d PD 1
H16A H -0.3025(60) 0.4279(132) 0.5074(23) 0.143 Uiso 0.50 calc PR 1
H16B H -0.1958(159) 0.3269(42) 0.5059(24) 0.143 Uiso 0.50 calc PR 1
H16C H -0.1398(106) 0.4615(101) 0.4893(17) 0.143 Uiso 0.50 calc PR 1
N32 N 0.0629(25) 0.5021(22) 0.8211(20) 0.059(4) Uani 0.50 d PD 2
C39 C -0.0403(25) 0.5578(15) 0.7667(18) 0.066(6) Uani 0.50 d PD 2
H39 H -0.0699(25) 0.6278(15) 0.7954(18) 0.079 Uiso 0.50 calc PR 2
C40 C -0.1053(23) 0.5162(21) 0.6699(19) 0.089(9) Uani 0.50 d PD 2
C41 C -0.0632(20) 0.4135(17) 0.6265(15) 0.070(6) Uani 0.50 d PD 2
C42 C 0.0414(20) 0.3564(17) 0.6812(15) 0.077(6) Uani 0.50 d PD 2
H42 H 0.0722(20) 0.2863(17) 0.6536(15) 0.092 Uiso 0.50 calc PR 2
C43 C 0.1026(23) 0.4028(20) 0.7783(18) 0.066(6) Uani 0.50 d PD 2
H43 H 0.1738(23) 0.3623(20) 0.8140(18) 0.079 Uiso 0.50 calc PR 2
C44 C -0.2191(38) 0.5850(28) 0.6159(27) 0.222(27) Uani 0.50 d PD 2
H44A H -0.1694(38) 0.6115(28) 0.5716(27) 0.266 Uiso 0.50 calc PR 2
H44B H -0.3098(38) 0.5179(28) 0.5786(27) 0.266 Uiso 0.50 calc PR 2
C45 C -0.2712(87) 0.6617(74) 0.6343(45) 0.349(57) Uani 0.50 d P 2
H45A H -0.3485(490) 0.6727(347) 0.5794(81) 0.419 Uiso 0.50 calc PR 2
H45B H -0.1903(141) 0.7378(113) 0.6608(352) 0.419 Uiso 0.50 calc PR 2
H45C H -0.3222(539) 0.6445(227) 0.6795(291) 0.419 Uiso 0.50 calc PR 2
C46 C -0.1258(27) 0.3577(21) 0.5204(16) 0.101(8) Uani 0.50 d PD 2
H46A H -0.1070(133) 0.4233(35) 0.4877(16) 0.121 Uiso 0.50 calc PR 2
H46B H -0.2378(42) 0.3233(105) 0.5015(21) 0.121 Uiso 0.50 calc PR 2
H46C H -0.0718(112) 0.2917(86) 0.5056(20) 0.121 Uiso 0.50 calc PR 2
N3 N 0.2807(7) 0.6609(6) 1.1360(4) 0.071(2) Uani 1 d . .
C17 C 0.2353(10) 0.7580(8) 1.1802(5) 0.082(2) Uani 1 d . .
H17 H 0.1514(10) 0.7888(8) 1.1457(5) 0.099 Uiso 1 calc R 1
C18 C 0.3066(11) 0.8149(9) 1.2745(6) 0.091(3) Uani 0.50 d P 1
H18 H 0.2734(11) 0.8837(9) 1.3019(6) 0.109 Uiso 0.50 calc PR 1
C19 C 0.4279(12) 0.7671(11) 1.3267(6) 0.102(3) Uani 1 d . .
C20A C 0.4715(10) 0.6672(10) 1.2831(6) 0.091(3) Uani 0.50 d P 2
H20A H 0.5512(10) 0.6316(10) 1.3169(6) 0.109 Uiso 0.50 calc PR 2
C21 C 0.3968(10) 0.6174(9) 1.1874(6) 0.087(2) Uani 1 d . .
H21 H 0.4308(10) 0.5501(9) 1.1585(6) 0.104 Uiso 1 calc R 1
C18A C 0.3066(11) 0.8149(9) 1.2745(6) 0.091(3) Uani 0.50 d P 2
C32 C 0.2620(27) 0.9079(20) 1.3190(14) 0.105(6) Uani 0.50 d P 2
H32A H 0.3540(27) 0.9761(20) 1.3514(14) 0.126 Uiso 0.50 calc PR 2
H32B H 0.2217(27) 0.8783(20) 1.3659(14) 0.126 Uiso 0.50 calc PR 2
C33 C 0.1401(34) 0.9578(19) 1.2577(18) 0.137(10) Uani 0.50 d P 2
H33A H 0.1213(135) 1.0317(87) 1.2930(30) 0.165 Uiso 0.50 calc PR 2
H33B H 0.0436(62) 0.8943(55) 1.2320(86) 0.165 Uiso 0.50 calc PR 2
H33C H 0.1753(83) 0.9802(136) 1.2076(63) 0.165 Uiso 0.50 calc PR 2
C24 C 0.5041(15) 0.8303(13) 1.4294(7) 0.158(6) Uani 1 d . 2
H24A H 0.4230(15) 0.8378(78) 1.4581(16) 0.190 Uiso 1 calc R 2
H24B H 0.5646(89) 0.9132(35) 1.4355(7) 0.190 Uiso 1 calc R 2
H24C H 0.5732(81) 0.7801(45) 1.4599(14) 0.190 Uiso 1 calc R 2
C20 C 0.4715(10) 0.6672(10) 1.2831(6) 0.091(3) Uani 0.50 d P 1
C22 C 0.5893(27) 0.6191(21) 1.3429(13) 0.118(8) Uani 0.50 d P 1
H22A H 0.5633(27) 0.6138(21) 1.3997(13) 0.142 Uiso 0.50 calc PR 1
H22B H 0.6906(27) 0.6778(21) 1.3604(13) 0.142 Uiso 0.50 calc PR 1
C23 C 0.6047(26) 0.4942(21) 1.2998(15) 0.120(7) Uani 0.50 d P 1
H23A H 0.6848(116) 0.4655(60) 1.3436(36) 0.144 Uiso 0.50 calc PR 1
H23B H 0.6345(155) 0.4994(33) 1.2448(55) 0.144 Uiso 0.50 calc PR 1
H23C H 0.5050(52) 0.4354(35) 1.2827(86) 0.144 Uiso 0.50 calc PR 1
P1 P 0.0155(13) -0.0225(9) 0.4884(7) 0.097(2) Uani 0.50 d PD -1
F1 F 0.1138(37) 0.0326(31) 0.5906(15) 0.179(6) Uani 0.50 d PD -1
F2 F 0.0564(81) 0.0958(22) 0.4533(25) 0.197(11) Uani 0.50 d PD -1
F3 F 0.1603(32) -0.0690(29) 0.4758(29) 0.188(6) Uani 0.50 d PD -1
F4 F -0.0811(37) -0.0880(30) 0.3879(15) 0.179(6) Uani 0.50 d PD -1
F5 F -0.0613(81) -0.1452(23) 0.5046(26) 0.197(11) Uani 0.50 d PD -1
F6 F -0.1303(33) 0.0245(30) 0.5008(29) 0.188(6) Uani 0.50 d PD -1
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'
Mn Mn 0.3368 0.7283 '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'
F F 0.0171 0.0103 '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
N11 Mn1 N21 169.8(2) . 2_567 yes
N11 Mn1 N21 91.4(2) . . yes
N21 Mn1 N21 78.6(2) 2_567 . yes
N11 Mn1 N2 90.4(6) . . yes
N21 Mn1 N2 89.6(5) 2_567 . yes
N21 Mn1 N2 98.3(6) . . yes
N11 Mn1 N32 84.5(6) . . yes
N21 Mn1 N32 94.3(6) 2_567 . yes
N21 Mn1 N32 92.0(6) . . yes
N11 Mn1 N3 91.5(3) . . yes
N21 Mn1 N3 89.9(2) 2_567 . yes
N21 Mn1 N3 89.8(2) . . yes
N2 Mn1 N3 171.6(6) . . yes
N32 Mn1 N3 175.7(5) . . yes
N11 Mn1 N1 94.2(2) . . yes
N21 Mn1 N1 95.8(2) 2_567 . yes
N21 Mn1 N1 174.4(2) . . yes
N2 Mn1 N1 81.8(6) . . yes
N32 Mn1 N1 88.6(6) . . yes
N3 Mn1 N1 89.9(2) . . yes
N12 N11 Mn1 150.5(5) . . yes
N11 N12 N11 180.000(5) . 2_667 yes
N22 N21 Mn1 131.6(5) . 2_567 yes
N22 N21 Mn1 118.5(4) . . yes
Mn1 N21 Mn1 101.4(2) 2_567 . yes
N23 N22 N21 179.1(7) . . yes
C5 N1 C1 115.7(6) . . ?
C5 N1 Mn1 124.2(5) . . ?
C1 N1 Mn1 119.7(5) . . ?
N1 C1 C2 125.6(7) . . ?
N1 C1 H1 117.2(4) . . ?
C2 C1 H1 117.2(5) . . ?
C1 C2 C3 117.2(7) . . ?
C1 C2 C6 119.6(7) . . ?
C3 C2 C6 123.2(7) . . ?
C4 C3 C2 117.6(7) . . ?
C4 C3 C8 121.4(8) . . ?
C2 C3 C8 121.1(8) . . ?
C5 C4 C3 120.7(8) . . ?
C5 C4 H4 119.7(5) . . ?
C3 C4 H4 119.7(5) . . ?
N1 C5 C4 123.2(8) . . ?
N1 C5 H5 118.4(4) . . ?
C4 C5 H5 118.4(5) . . ?
C7 C6 C2 111.9(8) . . ?
C7 C6 H6A 109.3(7) . . ?
C2 C6 H6A 109.2(5) . . ?
C7 C6 H6B 109.2(7) . . ?
C2 C6 H6B 109.2(5) . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5(7) . . ?
C6 C7 H7B 109.5(6) . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5(7) . . ?
H7A C7 H7C 109.47(9) . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5(6) . . ?
C3 C8 H8B 109.5(5) . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5(5) . . ?
H8A C8 H8C 109.47(8) . . ?
H8B C8 H8C 109.47(11) . . ?
C13 N2 C9 117.7(22) . . ?
C13 N2 Mn1 121.8(18) . . ?
C9 N2 Mn1 120.2(18) . . ?
N2 C9 C10 122.9(21) . . ?
N2 C9 H9 118.6(14) . . ?
C10 C9 H9 118.6(12) . . ?
C11 C10 C9 119.4(20) . . ?
C11 C10 C14 118.9(24) . . ?
C9 C10 C14 121.6(23) . . ?
C12 C11 C10 117.1(21) . . ?
C12 C11 C16 116.4(22) . . ?
C10 C11 C16 126.5(23) . . ?
C11 C12 C13 120.7(20) . . ?
C11 C12 H12 119.7(13) . . ?
C13 C12 H12 119.7(12) . . ?
N2 C13 C12 122.2(21) . . ?
N2 C13 H13 118.9(15) . . ?
C12 C13 H13 118.9(12) . . ?
C15 C14 C10 116.1(23) . . ?
C15 C14 H14A 108.3(17) . . ?
C10 C14 H14A 108.3(9) . . ?
C15 C14 H14B 108.2(20) . . ?
C10 C14 H14B 108.3(11) . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 H15A 109.5(16) . . ?
C14 C15 H15B 109.5(20) . . ?
H15A C15 H15B 109.5(3) . . ?
C14 C15 H15C 109.5(16) . . ?
H15A C15 H15C 109.47(13) . . ?
H15B C15 H15C 109.5(2) . . ?
C11 C16 H16A 109.5(10) . . ?
C11 C16 H16B 109.4(14) . . ?
H16A C16 H16B 109.47(8) . . ?
C11 C16 H16C 109.5(7) . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C43 N32 C39 116.8(22) . . ?
C43 N32 Mn1 123.1(18) . . ?
C39 N32 Mn1 120.1(18) . . ?
N32 C39 C40 123.5(21) . . ?
N32 C39 H39 118.2(14) . . ?
C40 C39 H39 118.2(13) . . ?
C41 C40 C39 119.0(19) . . ?
C41 C40 C44 121.7(24) . . ?
C39 C40 C44 119.3(25) . . ?
C42 C41 C40 117.9(18) . . ?
C42 C41 C46 117.7(18) . . ?
C40 C41 C46 124.4(19) . . ?
C41 C42 C43 120.4(17) . . ?
C41 C42 H42 119.8(11) . . ?
C43 C42 H42 119.8(11) . . ?
N32 C43 C42 122.4(19) . . ?
N32 C43 H43 118.8(14) . . ?
C42 C43 H43 118.8(11) . . ?
C45 C44 C40 134.5(53) . . ?
C45 C44 H44A 103.5(47) . . ?
C40 C44 H44A 103.6(11) . . ?
C45 C44 H44B 103.6(54) . . ?
C40 C44 H44B 103.5(12) . . ?
H44A C44 H44B 105.3 . . ?
C44 C45 H45A 109.5(44) . . ?
C44 C45 H45B 109.5(53) . . ?
H45A C45 H45B 109.5(6) . . ?
C44 C45 H45C 109.4(47) . . ?
H45A C45 H45C 109.5(4) . . ?
H45B C45 H45C 109.5(4) . . ?
C41 C46 H46A 109.5(8) . . ?
C41 C46 H46B 109.5(7) . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.4(11) . . ?
H46A C46 H46C 109.47(6) . . ?
H46B C46 H46C 109.47(10) . . ?
C21 N3 C17 116.6(7) . . ?
C21 N3 Mn1 122.8(6) . . ?
C17 N3 Mn1 120.7(5) . . ?
N3 C17 C18A 123.7(9) . . ?
N3 C17 C18 123.7(9) . . ?
N3 C17 H17 118.2(5) . . ?
C18 C17 H17 118.2(6) . . ?
C19 C18 C17 118.5(9) . . ?
C19 C18 H18 120.7(6) . . ?
C17 C18 H18 120.8(6) . . ?
C20 C19 C18 118.2(8) . . ?
C20A C19 C18A 118.2(8) . . ?
C20A C19 C24 124.1(11) . . ?
C18A C19 C24 117.7(11) . . ?
C19 C20A C21 119.9(9) . . ?
C19 C20A H20A 120.1(6) . . ?
C21 C20A H20A 120.1(6) . . ?
N3 C21 C20 123.2(10) . . ?
N3 C21 C20A 123.2(10) . . ?
N3 C21 H21 118.4(5) . . ?
C20 C21 H21 118.4(6) . . ?
C32 C18A C19 117.0(14) . . ?
C32 C18A C17 124.4(14) . . ?
C19 C18A C17 118.5(9) . . ?
C18A C32 C33 113.4(17) . . ?
C18A C32 H32A 108.9(11) . . ?
C33 C32 H32A 108.9(13) . . ?
C18A C32 H32B 108.9(11) . . ?
C33 C32 H32B 108.9(13) . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5(11) . . ?
C32 C33 H33B 109.5(13) . . ?
H33A C33 H33B 109.5(3) . . ?
C32 C33 H33C 109.5(13) . . ?
H33A C33 H33C 109.5(2) . . ?
H33B C33 H33C 109.5(2) . . ?
C19 C24 H24A 109.5(6) . . ?
C19 C24 H24B 109.5(6) . . ?
H24A C24 H24B 109.47(11) . . ?
C19 C24 H24C 109.5(8) . . ?
H24A C24 H24C 109.47(7) . . ?
H24B C24 H24C 109.5(2) . . ?
C19 C20 C21 119.9(9) . . ?
C19 C20 C22 114.5(12) . . ?
C21 C20 C22 125.6(13) . . ?
C20 C22 C23 112.9(15) . . ?
C20 C22 H22A 109.0(11) . . ?
C23 C22 H22A 109.0(13) . . ?
C20 C22 H22B 109.0(11) . . ?
C23 C22 H22B 109.0(14) . . ?
H22A C22 H22B 107.79(10) . . ?
C22 C23 H23A 109.5(10) . . ?
C22 C23 H23B 109.5(14) . . ?
H23A C23 H23B 109.47(12) . . ?
C22 C23 H23C 109.4(14) . . ?
H23A C23 H23C 109.5(2) . . ?
H23B C23 H23C 109.47(14) . . ?
F5 P1 F2 166.4(48) . . ?
F5 P1 F3 95.4(30) . . ?
F2 P1 F3 92.0(30) . . ?
F5 P1 F4 80.5(24) . . ?
F2 P1 F4 88.0(22) . . ?
F3 P1 F4 90.5(17) . . ?
F5 P1 F1 95.6(23) . . ?
F2 P1 F1 96.1(24) . . ?
F3 P1 F1 87.4(16) . . ?
F4 P1 F1 175.4(24) . . ?
F5 P1 F6 84.8(29) . . ?
F2 P1 F6 87.8(31) . . ?
F3 P1 F6 179.8(33) . . ?
F4 P1 F6 89.4(16) . . ?
F1 P1 F6 92.7(18) . . ?
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 N11 2.164(6) . yes
Mn1 N21 2.207(5) 2_567 yes
Mn1 N21 2.262(6) . yes
Mn1 N2 2.28(3) . yes
Mn1 N32 2.27(3) . yes
Mn1 N3 2.290(6) . yes
Mn1 N1 2.294(6) . yes
N11 N12 1.163(6) . yes
N12 N11 1.163(6) 2_667 yes
N21 N22 1.200(7) . yes
N21 Mn1 2.207(5) 2_567 yes
N22 N23 1.152(8) . yes
N1 C5 1.333(9) . ?
N1 C1 1.339(9) . ?
C1 C2 1.375(10) . ?
C1 H1 0.93 . ?
C2 C3 1.395(11) . ?
C2 C6 1.511(11) . ?
C3 C4 1.376(11) . ?
C3 C8 1.524(10) . ?
C4 C5 1.364(10) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C7 1.476(14) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
N2 C13 1.31(2) . ?
N2 C9 1.34(2) . ?
C9 C10 1.38(2) . ?
C9 H9 0.93 . ?
C10 C11 1.38(2) . ?
C10 C14 1.46(4) . ?
C11 C12 1.36(2) . ?
C11 C16 1.51(3) . ?
C12 C13 1.40(2) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C14 C15 1.39(5) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 H15A 0.96 . ?
C15 H15B 0.960(2) . ?
C15 H15C 0.960(2) . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
N32 C43 1.32(2) . ?
N32 C39 1.35(2) . ?
C39 C40 1.39(2) . ?
C39 H39 0.93 . ?
C40 C41 1.37(2) . ?
C40 C44 1.50(4) . ?
C41 C42 1.36(2) . ?
C41 C46 1.54(3) . ?
C42 C43 1.40(2) . ?
C42 H42 0.93 . ?
C43 H43 0.93 . ?
C44 C45 1.06(6) . ?
C44 H44A 0.97 . ?
C44 H44B 0.97 . ?
C45 H45A 0.960(2) . ?
C45 H45B 0.960(5) . ?
C45 H45C 0.960(4) . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
N3 C21 1.315(10) . ?
N3 C17 1.341(10) . ?
C17 C18A 1.386(11) . ?
C17 C18 1.386(11) . ?
C17 H17 0.93 . ?
C18 C19 1.379(14) . ?
C18 H18 0.93 . ?
C19 C20 1.352(14) . ?
C19 C20A 1.352(14) . ?
C19 C18A 1.379(14) . ?
C19 C24 1.513(11) . ?
C20A C21 1.395(11) . ?
C20A H20A 0.93 . ?
C21 C20 1.395(11) . ?
C21 H21 0.93 . ?
C18A C32 1.31(2) . ?
C32 C33 1.46(3) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 H33A 0.9600(12) . ?
C33 H33B 0.9600(14) . ?
C33 H33C 0.960(2) . ?
C24 H24A 0.96 . ?
C24 H24B 0.9601(12) . ?
C24 H24C 0.96 . ?
C20 C22 1.41(2) . ?
C22 C23 1.46(3) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 H23A 0.96 . ?
C23 H23B 0.9600(12) . ?
C23 H23C 0.960(2) . ?
P1 F5 1.50(2) . ?
P1 F2 1.52(2) . ?
P1 F3 1.516(14) . ?
P1 F4 1.52(2) . ?
P1 F1 1.52(2) . ?
P1 F6 1.527(15) . ?
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
N21 Mn1 N11 N12 -86.5(18) 2_567 . . . ?
N21 Mn1 N11 N12 -78.1(10) . . . . ?
N2 Mn1 N11 N12 -176.4(12) . . . . ?
N32 Mn1 N11 N12 -170.0(12) . . . . ?
N3 Mn1 N11 N12 11.8(10) . . . . ?
N1 Mn1 N11 N12 101.8(10) . . . . ?
Mn1 N11 N12 N11 -108.2(423) . . . 2_667 ?
N11 Mn1 N21 N22 29.8(5) . . . . ?
N21 Mn1 N21 N22 -151.7(6) 2_567 . . . ?
N2 Mn1 N21 N22 120.4(7) . . . . ?
N32 Mn1 N21 N22 114.3(7) . . . . ?
N3 Mn1 N21 N22 -61.8(5) . . . . ?
N1 Mn1 N21 N22 -149.0(20) . . . . ?
N11 Mn1 N21 Mn1 -178.5(2) . . . 2_567 ?
N21 Mn1 N21 Mn1 0.0 2_567 . . 2_567 ?
N2 Mn1 N21 Mn1 -87.9(6) . . . 2_567 ?
N32 Mn1 N21 Mn1 -93.9(6) . . . 2_567 ?
N3 Mn1 N21 Mn1 90.0(2) . . . 2_567 ?
N1 Mn1 N21 Mn1 2.8(23) . . . 2_567 ?
Mn1 N21 N22 N23 -55.1(467) 2_567 . . . ?
Mn1 N21 N22 N23 86.5(465) . . . . ?
N11 Mn1 N1 C5 -162.4(7) . . . . ?
N21 Mn1 N1 C5 19.1(7) 2_567 . . . ?
N21 Mn1 N1 C5 16.3(26) . . . . ?
N2 Mn1 N1 C5 107.8(8) . . . . ?
N32 Mn1 N1 C5 113.2(8) . . . . ?
N3 Mn1 N1 C5 -70.9(7) . . . . ?
N11 Mn1 N1 C1 26.3(6) . . . . ?
N21 Mn1 N1 C1 -152.3(6) 2_567 . . . ?
N21 Mn1 N1 C1 -155.0(20) . . . . ?
N2 Mn1 N1 C1 -63.5(8) . . . . ?
N32 Mn1 N1 C1 -58.1(8) . . . . ?
N3 Mn1 N1 C1 117.8(6) . . . . ?
C5 N1 C1 C2 -1.3(12) . . . . ?
Mn1 N1 C1 C2 170.8(6) . . . . ?
N1 C1 C2 C3 2.5(12) . . . . ?
N1 C1 C2 C6 -176.8(8) . . . . ?
C1 C2 C3 C4 -1.0(12) . . . . ?
C6 C2 C3 C4 178.4(8) . . . . ?
C1 C2 C3 C8 179.6(8) . . . . ?
C6 C2 C3 C8 -1.1(13) . . . . ?
C2 C3 C4 C5 -1.6(13) . . . . ?
C8 C3 C4 C5 177.9(9) . . . . ?
C1 N1 C5 C4 -1.5(12) . . . . ?
Mn1 N1 C5 C4 -173.2(7) . . . . ?
C3 C4 C5 N1 3.0(14) . . . . ?
C1 C2 C6 C7 89.0(11) . . . . ?
C3 C2 C6 C7 -90.3(12) . . . . ?
N11 Mn1 N2 C13 49.8(9) . . . . ?
N21 Mn1 N2 C13 -120.1(9) 2_567 . . . ?
N21 Mn1 N2 C13 -41.7(9) . . . . ?
N32 Mn1 N2 C13 2.5(60) . . . . ?
N3 Mn1 N2 C13 153.1(32) . . . . ?
N1 Mn1 N2 C13 144.0(9) . . . . ?
N11 Mn1 N2 C9 -136.1(8) . . . . ?
N21 Mn1 N2 C9 54.1(8) 2_567 . . . ?
N21 Mn1 N2 C9 132.5(8) . . . . ?
N32 Mn1 N2 C9 176.7(71) . . . . ?
N3 Mn1 N2 C9 -32.7(41) . . . . ?
N1 Mn1 N2 C9 -41.9(8) . . . . ?
C13 N2 C9 C10 0.0(2) . . . . ?
Mn1 N2 C9 C10 -174.4(11) . . . . ?
N2 C9 C10 C11 0.0(2) . . . . ?
N2 C9 C10 C14 -180.0(2) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C14 C10 C11 C12 -179.97(14) . . . . ?
C9 C10 C11 C16 179.9(2) . . . . ?
C14 C10 C11 C16 -0.1(3) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C16 C11 C12 C13 -180.0(2) . . . . ?
C9 N2 C13 C12 0.0(2) . . . . ?
Mn1 N2 C13 C12 174.3(11) . . . . ?
C11 C12 C13 N2 0.0(2) . . . . ?
C11 C10 C14 C15 171.5(24) . . . . ?
C9 C10 C14 C15 -8.5(24) . . . . ?
N11 Mn1 N32 C43 33.0(9) . . . . ?
N21 Mn1 N32 C43 -136.9(9) 2_567 . . . ?
N21 Mn1 N32 C43 -58.2(9) . . . . ?
N2 Mn1 N32 C43 165.4(71) . . . . ?
N3 Mn1 N32 C43 57.2(84) . . . . ?
N1 Mn1 N32 C43 127.4(9) . . . . ?
N11 Mn1 N32 C39 -146.5(9) . . . . ?
N21 Mn1 N32 C39 43.7(9) 2_567 . . . ?
N21 Mn1 N32 C39 122.4(9) . . . . ?
N2 Mn1 N32 C39 -14.0(60) . . . . ?
N3 Mn1 N32 C39 -122.3(78) . . . . ?
N1 Mn1 N32 C39 -52.1(9) . . . . ?
C43 N32 C39 C40 0.0(2) . . . . ?
Mn1 N32 C39 C40 179.5(11) . . . . ?
N32 C39 C40 C41 0.0(2) . . . . ?
N32 C39 C40 C44 -180.0(2) . . . . ?
C39 C40 C41 C42 0.0(2) . . . . ?
C44 C40 C41 C42 -179.99(14) . . . . ?
C39 C40 C41 C46 180.0(2) . . . . ?
C44 C40 C41 C46 0.0(3) . . . . ?
C40 C41 C42 C43 0.0(2) . . . . ?
C46 C41 C42 C43 -180.0(2) . . . . ?
C39 N32 C43 C42 0.0(2) . . . . ?
Mn1 N32 C43 C42 -179.5(12) . . . . ?
C41 C42 C43 N32 0.0(2) . . . . ?
C41 C40 C44 C45 176.8(79) . . . . ?
C39 C40 C44 C45 -3.2(79) . . . . ?
N11 Mn1 N3 C21 -26.7(6) . . . . ?
N21 Mn1 N3 C21 143.3(6) 2_567 . . . ?
N21 Mn1 N3 C21 64.7(6) . . . . ?
N2 Mn1 N3 C21 -130.0(37) . . . . ?
N32 Mn1 N3 C21 -50.8(82) . . . . ?
N1 Mn1 N3 C21 -120.9(6) . . . . ?
N11 Mn1 N3 C17 152.2(6) . . . . ?
N21 Mn1 N3 C17 -37.8(6) 2_567 . . . ?
N21 Mn1 N3 C17 -116.4(6) . . . . ?
N2 Mn1 N3 C17 48.9(38) . . . . ?
N32 Mn1 N3 C17 128.1(81) . . . . ?
N1 Mn1 N3 C17 58.0(6) . . . . ?
C21 N3 C17 C18A 1.8(12) . . . . ?
Mn1 N3 C17 C18A -177.1(6) . . . . ?
C21 N3 C17 C18 1.8(12) . . . . ?
Mn1 N3 C17 C18 -177.1(6) . . . . ?
N3 C17 C18 C19 -2.0(13) . . . . ?
C18A C17 C18 C19 0.0(1000) . . . . ?
C17 C18 C19 C20 0.2(13) . . . . ?
C17 C18 C19 C20A 0.2(13) . . . . ?
C17 C18 C19 C18A 101.2(1000) . . . . ?
C17 C18 C19 C24 -179.9(8) . . . . ?
C20 C19 C20A C21 0.0(1000) . . . . ?
C18 C19 C20A C21 1.6(14) . . . . ?
C18A C19 C20A C21 1.6(14) . . . . ?
C24 C19 C20A C21 -178.3(9) . . . . ?
C17 N3 C21 C20 0.0(11) . . . . ?
Mn1 N3 C21 C20 179.0(6) . . . . ?
C17 N3 C21 C20A 0.0(11) . . . . ?
Mn1 N3 C21 C20A 179.0(6) . . . . ?
C19 C20A C21 N3 -1.8(13) . . . . ?
C19 C20A C21 C20 73.0(1000) . . . . ?
C20 C19 C18A C32 177.2(14) . . . . ?
C20A C19 C18A C32 177.2(14) . . . . ?
C18 C19 C18A C32 0.0(1000) . . . . ?
C24 C19 C18A C32 -3.0(18) . . . . ?
C20 C19 C18A C17 0.2(13) . . . . ?
C20A C19 C18A C17 0.2(13) . . . . ?
C18 C19 C18A C17 0.0(1000) . . . . ?
C24 C19 C18A C17 -179.9(8) . . . . ?
N3 C17 C18A C32 -178.7(15) . . . . ?
C18 C17 C18A C32 0.0(1000) . . . . ?
N3 C17 C18A C19 -2.0(13) . . . . ?
C18 C17 C18A C19 0.0(1000) . . . . ?
C19 C18A C32 C33 176.5(15) . . . . ?
C17 C18A C32 C33 -6.8(27) . . . . ?
C20A C19 C20 C21 0.0(1000) . . . . ?
C18 C19 C20 C21 1.6(14) . . . . ?
C18A C19 C20 C21 1.6(14) . . . . ?
C24 C19 C20 C21 -178.3(9) . . . . ?
C20A C19 C20 C22 0.0(1000) . . . . ?
C18 C19 C20 C22 -176.1(14) . . . . ?
C18A C19 C20 C22 -176.1(14) . . . . ?
C24 C19 C20 C22 4.0(18) . . . . ?
N3 C21 C20 C19 -1.8(13) . . . . ?
C20A C21 C20 C19 0.0(1000) . . . . ?
N3 C21 C20 C22 175.6(15) . . . . ?
C20A C21 C20 C22 0.0(1000) . . . . ?
C19 C20 C22 C23 165.4(17) . . . . ?
C21 C20 C22 C23 -12.1(29) . . . . ?
