#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341478.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_4341478
loop_
_publ_author_name
'Rams, Michał'
'Peresypkina, Eugenia V.'
'Mironov, Vladimir S.'
'Wernsdorfer, Wolfgang'
'Vostrikova, Kira E.'
_publ_section_title
;
 Magnetic Relaxation of 1D Coordination Polymers (X)2[Mn(acacen)Fe(CN)6],
 X = Ph4P(+), Et4N(+).
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10291
_journal_page_last               10300
_journal_paper_doi               10.1021/ic501330j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'(C18 H18 Fe Mn N8 O2), 2(C24 H20 P), 0.5(C2 H5 O H), C3 H7 O H'
_chemical_formula_structural
'(P Ph4)2 [Mn(C12 H18 N2 O2) Fe (C N)6] * i-PrOH * 0.5(EtOH)'
_chemical_formula_sum            'C70 H69 Fe Mn N8 O3.5 P2'
_chemical_formula_weight         1251.06
_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                94.0850(10)
_cell_angle_beta                 110.0980(10)
_cell_angle_gamma                114.0380(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3007(4)
_cell_length_b                   15.2241(4)
_cell_length_c                   18.5888(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3128.88(16)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22202
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.114
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         14307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0506P)²+2.2167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                10653
_reflns_number_total             14307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501330j_si_002.cif
_cod_data_source_block           443
_cod_original_cell_volume        3128.88(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C70 H69 Fe Mn N8 O3.50 P2'
_cod_database_code               4341478
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
Fe1 Fe 0.5000 0.5000 0.5000 0.01227(11) Uani 1 2 d S . .
Fe2 Fe 1.0000 1.0000 1.0000 0.01613(11) Uani 1 2 d S . .
N1 N 0.5724(2) 0.64537(16) 0.39686(13) 0.0217(5) Uani 1 1 d . . .
N2 N 0.75415(19) 0.61076(15) 0.63760(12) 0.0173(4) Uani 1 1 d . . .
N3 N 0.5911(2) 0.37170(17) 0.42924(13) 0.0217(5) Uani 1 1 d . . .
N4 N 1.1379(3) 1.11342(19) 0.90432(15) 0.0370(6) Uani 1 1 d . . .
N5 N 0.7629(2) 0.98610(19) 0.87771(15) 0.0354(6) Uani 1 1 d . . .
N6 N 0.9304(2) 0.79894(16) 0.89652(12) 0.0198(4) Uani 1 1 d . . .
O11 O 1.00873(15) 0.75280(13) 0.76851(10) 0.0200(4) Uani 1 1 d . . .
O21 O 0.87135(15) 0.59383(12) 0.80880(10) 0.0164(3) Uani 1 1 d . . .
N11 N 0.83098(19) 0.81441(15) 0.73577(12) 0.0171(4) Uani 1 1 d . . .
N21 N 0.69030(18) 0.65371(15) 0.76659(11) 0.0144(4) Uani 1 1 d . . .
C1 C 0.5460(2) 0.59198(18) 0.43572(14) 0.0153(5) Uani 1 1 d . . .
C2 C 0.6602(2) 0.57014(17) 0.58526(14) 0.0140(5) Uani 1 1 d . . .
C3 C 0.5563(2) 0.41854(18) 0.45550(14) 0.0154(5) Uani 1 1 d . . .
C4 C 1.0864(3) 1.0703(2) 0.93955(15) 0.0240(6) Uani 1 1 d . . .
C5 C 0.8517(2) 0.99305(19) 0.92413(15) 0.0214(5) Uani 1 1 d . . .
C6 C 0.9575(2) 0.87354(18) 0.93642(14) 0.0168(5) Uani 1 1 d . . .
Mn1 Mn 0.85488(3) 0.70262(3) 0.77137(2) 0.01412(9) Uani 1 1 d . . .
C11 C 1.2041(3) 0.8685(3) 0.7889(2) 0.0394(8) Uani 1 1 d . . .
H11F H 1.2048 0.8239 0.7486 0.059 Uiso 1 1 calc R . .
H11G H 1.2424 0.8594 0.8412 0.059 Uiso 1 1 calc R . .
H11H H 1.2486 0.9374 0.7875 0.059 Uiso 1 1 calc R . .
C12 C 1.0762(2) 0.8453(2) 0.77271(15) 0.0230(6) Uani 1 1 d . . .
C13 C 1.0382(2) 0.9163(2) 0.76274(15) 0.0248(6) Uani 1 1 d . . .
H13F H 1.0972 0.9817 0.7691 0.030 Uiso 1 1 calc R . .
C14 C 0.9181(2) 0.90122(19) 0.74361(14) 0.0212(5) Uani 1 1 d . . .
C15 C 0.8943(3) 0.98918(19) 0.73304(16) 0.0257(6) Uani 1 1 d . . .
H15A H 0.8655 1.0034 0.7722 0.039 Uiso 1 1 calc R . .
H15B H 0.8328 0.9742 0.6798 0.039 Uiso 1 1 calc R . .
H15C H 0.9690 1.0471 0.7403 0.039 Uiso 1 1 calc R . .
C21 C 0.8252(3) 0.43701(19) 0.83547(16) 0.0231(6) Uani 1 1 d . . .
H21F H 0.8946 0.4680 0.8868 0.035 Uiso 1 1 calc R . .
H21G H 0.8483 0.4125 0.7967 0.035 Uiso 1 1 calc R . .
H21H H 0.7592 0.3814 0.8407 0.035 Uiso 1 1 calc R . .
C22 C 0.7843(2) 0.51233(17) 0.80824(14) 0.0157(5) Uani 1 1 d . . .
C23 C 0.6669(2) 0.49381(18) 0.78661(15) 0.0177(5) Uani 1 1 d . . .
H23F H 0.6108 0.4293 0.7847 0.021 Uiso 1 1 calc R . .
C24 C 0.6214(2) 0.56336(18) 0.76660(14) 0.0159(5) Uani 1 1 d . . .
C25 C 0.4896(2) 0.52915(19) 0.74648(15) 0.0196(5) Uani 1 1 d . . .
H25A H 0.4807 0.5716 0.7835 0.029 Uiso 1 1 calc R . .
H25B H 0.4522 0.4603 0.7503 0.029 Uiso 1 1 calc R . .
H25C H 0.4499 0.5332 0.6925 0.029 Uiso 1 1 calc R . .
C31 C 0.7044(2) 0.7941(2) 0.70862(16) 0.0225(6) Uani 1 1 d . . .
H31A H 0.6603 0.7596 0.6518 0.027 Uiso 1 1 calc R . .
H31B H 0.6997 0.8572 0.7156 0.027 Uiso 1 1 calc R . .
C32 C 0.6481(2) 0.72959(19) 0.75646(15) 0.0189(5) Uani 1 1 d . . .
H32A H 0.6717 0.7708 0.8088 0.023 Uiso 1 1 calc R . .
H32B H 0.5590 0.6972 0.7287 0.023 Uiso 1 1 calc R . .
P1 P 0.25512(6) 0.58895(5) 0.88522(4) 0.01976(14) Uani 1 1 d . . .
P2 P 0.23995(6) 0.87253(5) 0.50513(4) 0.01511(13) Uani 1 1 d . . .
C111 C 0.4091(3) 0.6152(2) 0.90979(16) 0.0273(6) Uani 1 1 d . . .
C112 C 0.4927(3) 0.7147(3) 0.92056(19) 0.0407(8) Uani 1 1 d . . .
H11A H 0.4665 0.7643 0.9151 0.049 Uiso 1 1 calc R . .
C113 C 0.6124(3) 0.7398(3) 0.9390(2) 0.0502(10) Uani 1 1 d . . .
H11B H 0.6685 0.8062 0.9452 0.060 Uiso 1 1 calc R . .
C114 C 0.6496(3) 0.6682(4) 0.94838(19) 0.0543(11) Uani 1 1 d . . .
H11C H 0.7324 0.6861 0.9623 0.065 Uiso 1 1 calc R . .
C115 C 0.5710(3) 0.5717(3) 0.93824(19) 0.0490(11) Uani 1 1 d . . .
H11D H 0.5993 0.5234 0.9448 0.059 Uiso 1 1 calc R . .
C116 C 0.4465(3) 0.5432(3) 0.91781(17) 0.0385(8) Uani 1 1 d . . .
H11E H 0.3907 0.4761 0.9099 0.046 Uiso 1 1 calc R . .
C121 C 0.1670(2) 0.4682(2) 0.89409(16) 0.0227(6) Uani 1 1 d . . .
C122 C 0.1237(3) 0.3850(2) 0.8344(2) 0.0407(8) Uani 1 1 d . . .
H12A H 0.1399 0.3923 0.7886 0.049 Uiso 1 1 calc R . .
C123 C 0.0572(4) 0.2921(2) 0.8417(2) 0.0468(9) Uani 1 1 d . . .
H12B H 0.0283 0.2354 0.8009 0.056 Uiso 1 1 calc R . .
C124 C 0.0321(3) 0.2802(2) 0.90770(19) 0.0350(7) Uani 1 1 d . . .
H12C H -0.0143 0.2157 0.9120 0.042 Uiso 1 1 calc R . .
C125 C 0.0747(3) 0.3620(2) 0.96694(18) 0.0301(6) Uani 1 1 d . . .
H12D H 0.0576 0.3541 1.0124 0.036 Uiso 1 1 calc R . .
C126 C 0.1422(2) 0.4556(2) 0.96063(17) 0.0251(6) Uani 1 1 d . . .
H12E H 0.1719 0.5118 1.0020 0.030 Uiso 1 1 calc R . .
C131 C 0.1885(2) 0.59245(19) 0.78434(15) 0.0192(5) Uani 1 1 d . . .
C132 C 0.0653(2) 0.56374(19) 0.74848(16) 0.0226(5) Uani 1 1 d . . .
H13A H 0.0182 0.5478 0.7787 0.027 Uiso 1 1 calc R . .
C133 C 0.0114(3) 0.5585(2) 0.66877(16) 0.0256(6) Uani 1 1 d . . .
H13B H -0.0720 0.5409 0.6446 0.031 Uiso 1 1 calc R . .
C134 C 0.0797(3) 0.5790(2) 0.62440(17) 0.0282(6) Uani 1 1 d . . .
H13C H 0.0420 0.5727 0.5693 0.034 Uiso 1 1 calc R . .
C135 C 0.2019(3) 0.6085(2) 0.65951(18) 0.0289(6) Uani 1 1 d . . .
H13D H 0.2481 0.6235 0.6287 0.035 Uiso 1 1 calc R . .
C136 C 0.2576(3) 0.6164(2) 0.73955(16) 0.0236(6) Uani 1 1 d . . .
H13E H 0.3420 0.6379 0.7639 0.028 Uiso 1 1 calc R . .
C141 C 0.2607(2) 0.67953(19) 0.95582(16) 0.0211(5) Uani 1 1 d . . .
C142 C 0.3441(3) 0.7035(2) 1.03421(17) 0.0270(6) Uani 1 1 d . . .
H14A H 0.3979 0.6753 1.0471 0.032 Uiso 1 1 calc R . .
C143 C 0.3484(3) 0.7680(2) 1.09286(18) 0.0308(6) Uani 1 1 d . . .
H14B H 0.4037 0.7832 1.1461 0.037 Uiso 1 1 calc R . .
C144 C 0.2712(3) 0.8101(2) 1.07318(18) 0.0318(7) Uani 1 1 d . . .
H14C H 0.2740 0.8546 1.1131 0.038 Uiso 1 1 calc R . .
C145 C 0.1906(3) 0.7881(2) 0.99654(19) 0.0325(7) Uani 1 1 d . . .
H14D H 0.1393 0.8188 0.9840 0.039 Uiso 1 1 calc R . .
C146 C 0.1826(2) 0.7216(2) 0.93677(17) 0.0254(6) Uani 1 1 d . . .
H14E H 0.1249 0.7053 0.8841 0.031 Uiso 1 1 calc R . .
C211 C 0.2839(2) 0.82222(19) 0.43769(15) 0.0185(5) Uani 1 1 d . . .
C212 C 0.2908(3) 0.7336(2) 0.44248(16) 0.0250(6) Uani 1 1 d . . .
H21A H 0.2688 0.6986 0.4794 0.030 Uiso 1 1 calc R . .
C213 C 0.3301(3) 0.6968(2) 0.39292(17) 0.0311(7) Uani 1 1 d . . .
H21B H 0.3363 0.6372 0.3966 0.037 Uiso 1 1 calc R . .
C214 C 0.3603(3) 0.7469(2) 0.33829(17) 0.0328(7) Uani 1 1 d . . .
H21C H 0.3890 0.7225 0.3054 0.039 Uiso 1 1 calc R . .
C215 C 0.3487(3) 0.8324(2) 0.33146(17) 0.0316(7) Uani 1 1 d . . .
H21D H 0.3667 0.8652 0.2925 0.038 Uiso 1 1 calc R . .
C216 C 0.3107(2) 0.8709(2) 0.38131(16) 0.0240(6) Uani 1 1 d . . .
H21E H 0.3033 0.9300 0.3768 0.029 Uiso 1 1 calc R . .
C221 C 0.3461(2) 0.90811(18) 0.60648(14) 0.0171(5) Uani 1 1 d . . .
C222 C 0.4079(2) 0.8542(2) 0.63644(16) 0.0250(6) Uani 1 1 d . . .
H22A H 0.3999 0.7998 0.6025 0.030 Uiso 1 1 calc R . .
C223 C 0.4812(3) 0.8817(2) 0.71685(17) 0.0317(7) Uani 1 1 d . . .
H22B H 0.5242 0.8459 0.7376 0.038 Uiso 1 1 calc R . .
C224 C 0.4927(2) 0.9597(2) 0.76694(17) 0.0285(6) Uani 1 1 d . . .
H22C H 0.5423 0.9768 0.8218 0.034 Uiso 1 1 calc R . .
C225 C 0.4318(2) 1.0130(2) 0.73717(16) 0.0265(6) Uani 1 1 d . . .
H22D H 0.4399 1.0669 0.7717 0.032 Uiso 1 1 calc R . .
C226 C 0.3591(2) 0.98807(19) 0.65724(16) 0.0214(5) Uani 1 1 d . . .
H22E H 0.3181 1.0253 0.6369 0.026 Uiso 1 1 calc R . .
C231 C 0.0950(2) 0.78202(18) 0.49536(15) 0.0170(5) Uani 1 1 d . . .
C232 C 0.0113(2) 0.71426(19) 0.42365(17) 0.0248(6) Uani 1 1 d . . .
H23A H 0.0325 0.7128 0.3799 0.030 Uiso 1 1 calc R . .
C233 C -0.0513(2) 0.7172(2) 0.55177(17) 0.0233(6) Uani 1 1 d . . .
H23B H -0.0727 0.7179 0.5955 0.028 Uiso 1 1 calc R . .
C234 C -0.1031(3) 0.6487(2) 0.41593(18) 0.0296(6) Uani 1 1 d . . .
H23C H -0.1603 0.6025 0.3668 0.036 Uiso 1 1 calc R . .
C235 C -0.1342(2) 0.6504(2) 0.47981(18) 0.0278(6) Uani 1 1 d . . .
H23D H -0.2127 0.6055 0.4742 0.033 Uiso 1 1 calc R . .
C236 C 0.0628(2) 0.78303(18) 0.55973(16) 0.0191(5) Uani 1 1 d . . .
H23E H 0.1196 0.8291 0.6090 0.023 Uiso 1 1 calc R . .
C241 C 0.2316(2) 0.98281(18) 0.48324(14) 0.0166(5) Uani 1 1 d . . .
C242 C 0.1233(2) 0.98787(18) 0.46095(14) 0.0178(5) Uani 1 1 d . . .
H24A H 0.0511 0.9314 0.4537 0.021 Uiso 1 1 calc R . .
C243 C 0.1222(2) 1.07683(19) 0.44938(15) 0.0211(5) Uani 1 1 d . . .
H24B H 0.0490 1.0813 0.4347 0.025 Uiso 1 1 calc R . .
C244 C 0.2272(2) 1.15880(19) 0.45913(15) 0.0214(5) Uani 1 1 d . . .
H24C H 0.2254 1.2191 0.4508 0.026 Uiso 1 1 calc R . .
C245 C 0.3350(2) 1.15355(18) 0.48098(15) 0.0197(5) Uani 1 1 d . . .
H24D H 0.4067 1.2100 0.4873 0.024 Uiso 1 1 calc R . .
C246 C 0.3378(2) 1.06585(18) 0.49349(14) 0.0189(5) Uani 1 1 d . . .
H24E H 0.4116 1.0621 0.5090 0.023 Uiso 1 1 calc R . .
O1S O 0.5860(2) 0.7571(2) 0.27975(15) 0.0495(6) Uani 1 1 d . . .
H1 H 0.5578 0.7128 0.3114 0.050 Uiso 1 1 d . . .
C3S C 0.7984(3) 0.8463(3) 0.3205(3) 0.0584(11) Uani 1 1 d . . .
H2 H 0.8184 0.9180 0.3267 0.088 Uiso 1 1 d . . .
H3 H 0.8568 0.8328 0.3066 0.088 Uiso 1 1 d . . .
H4 H 0.8039 0.8315 0.3717 0.088 Uiso 1 1 d . . .
C1A C 0.6526(9) 0.7286(8) 0.1828(6) 0.063(3) Uani 0.55 1 d P A 1
H1AA H 0.5975 0.6573 0.1624 0.095 Uiso 0.55 1 calc PR A 1
H1AB H 0.7253 0.7436 0.1734 0.095 Uiso 0.55 1 calc PR A 1
H1AC H 0.6126 0.7658 0.1557 0.095 Uiso 0.55 1 calc PR A 1
C2A C 0.6846(4) 0.7557(3) 0.2641(3) 0.0400(10) Uani 0.80 1 d P A 1
H2AA H 0.6932 0.6973 0.2814 0.048 Uiso 0.80 1 d P B 1
C1B C 0.6646(15) 0.7667(10) 0.1795(10) 0.073(5) Uiso 0.45 1 d P A 2
H1BA H 0.7307 0.7515 0.1827 0.109 Uiso 0.45 1 calc PR A 2
H1BB H 0.6632 0.8151 0.1476 0.109 Uiso 0.45 1 calc PR A 2
H1BC H 0.5878 0.7058 0.1550 0.109 Uiso 0.45 1 calc PR A 2
C2B C 0.6827(16) 0.8077(14) 0.2582(10) 0.035(4) Uiso 0.20 1 d P A 2
H2BA H 0.6761 0.8693 0.2508 0.042 Uiso 0.20 1 d P C 2
O2S O 0.6369(5) 0.9023(4) 0.0850(4) 0.0657(17) Uani 0.50 1 d P . .
H2SA H 0.6970 0.8920 0.0943 0.099 Uiso 0.50 1 calc PR . .
C4S C 0.6329(9) 0.9637(6) 0.0279(5) 0.064(2) Uani 0.50 1 d P . .
H4SA H 0.7081 1.0274 0.0495 0.077 Uiso 0.50 1 calc PR . .
H4SB H 0.6270 0.9292 -0.0217 0.077 Uiso 0.50 1 calc PR . .
C5S C 0.5299(12) 0.9829(12) 0.0115(9) 0.109(4) Uani 0.50 1 d P . .
H5SA H 0.5228 1.0242 -0.0262 0.163 Uiso 0.50 1 d P . .
H5SB H 0.5319 1.0168 0.0593 0.163 Uiso 0.50 1 d P . .
H5SC H 0.4535 0.9213 -0.0107 0.163 Uiso 0.50 1 d P . .
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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 '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
C2 Fe1 C2 179.998(1) . 2_666
C2 Fe1 C1 88.47(10) . 2_666
C2 Fe1 C1 91.53(10) 2_666 2_666
C2 Fe1 C1 91.53(10) . .
C2 Fe1 C1 88.47(10) 2_666 .
C1 Fe1 C1 179.998(1) 2_666 .
C2 Fe1 C3 91.69(9) . 2_666
C2 Fe1 C3 88.31(9) 2_666 2_666
C1 Fe1 C3 89.23(10) 2_666 2_666
C1 Fe1 C3 90.77(10) . 2_666
C2 Fe1 C3 88.31(9) . .
C2 Fe1 C3 91.69(9) 2_666 .
C1 Fe1 C3 90.77(10) 2_666 .
C1 Fe1 C3 89.23(10) . .
C3 Fe1 C3 180.000(1) 2_666 .
C6 Fe2 C6 179.998(2) 2_777 .
C6 Fe2 C4 89.22(11) 2_777 .
C6 Fe2 C4 90.78(10) . .
C6 Fe2 C4 90.78(10) 2_777 2_777
C6 Fe2 C4 89.22(10) . 2_777
C4 Fe2 C4 179.998(2) . 2_777
C6 Fe2 C5 92.09(10) 2_777 .
C6 Fe2 C5 87.91(10) . .
C4 Fe2 C5 89.88(12) . .
C4 Fe2 C5 90.12(12) 2_777 .
C6 Fe2 C5 87.91(10) 2_777 2_777
C6 Fe2 C5 92.09(10) . 2_777
C4 Fe2 C5 90.12(12) . 2_777
C4 Fe2 C5 89.88(12) 2_777 2_777
C5 Fe2 C5 180.00(15) . 2_777
C2 N2 Mn1 142.82(17) . .
C6 N6 Mn1 148.57(19) . .
C12 O11 Mn1 125.07(16) . .
C22 O21 Mn1 126.05(15) . .
C14 N11 C31 122.9(2) . .
C14 N11 Mn1 124.81(18) . .
C31 N11 Mn1 111.87(16) . .
C24 N21 C32 122.5(2) . .
C24 N21 Mn1 125.38(16) . .
C32 N21 Mn1 111.93(15) . .
N1 C1 Fe1 179.1(2) . .
N2 C2 Fe1 178.0(2) . .
N3 C3 Fe1 179.0(2) . .
N4 C4 Fe2 178.9(2) . .
N5 C5 Fe2 177.8(2) . .
N6 C6 Fe2 177.9(2) . .
O11 Mn1 O21 91.13(7) . .
O11 Mn1 N21 175.45(8) . .
O21 Mn1 N21 92.48(8) . .
O11 Mn1 N11 92.04(8) . .
O21 Mn1 N11 176.48(8) . .
N21 Mn1 N11 84.44(8) . .
O11 Mn1 N6 92.93(8) . .
O21 Mn1 N6 93.37(7) . .
N21 Mn1 N6 89.63(8) . .
N11 Mn1 N6 84.93(8) . .
O11 Mn1 N2 93.08(7) . .
O21 Mn1 N2 92.58(7) . .
N21 Mn1 N2 83.99(8) . .
N11 Mn1 N2 88.79(8) . .
N6 Mn1 N2 171.46(7) . .
C12 C11 H11F 109.5 . .
C12 C11 H11G 109.5 . .
H11F C11 H11G 109.5 . .
C12 C11 H11H 109.5 . .
H11F C11 H11H 109.5 . .
H11G C11 H11H 109.5 . .
O11 C12 C13 125.4(2) . .
O11 C12 C11 113.2(2) . .
C13 C12 C11 121.4(3) . .
C12 C13 C14 125.9(2) . .
C12 C13 H13F 117.0 . .
C14 C13 H13F 117.0 . .
N11 C14 C13 121.7(2) . .
N11 C14 C15 120.8(2) . .
C13 C14 C15 117.6(2) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 C21 H21F 109.5 . .
C22 C21 H21G 109.5 . .
H21F C21 H21G 109.5 . .
C22 C21 H21H 109.5 . .
H21F C21 H21H 109.5 . .
H21G C21 H21H 109.5 . .
O21 C22 C23 125.6(2) . .
O21 C22 C21 113.1(2) . .
C23 C22 C21 121.3(2) . .
C22 C23 C24 125.6(2) . .
C22 C23 H23F 117.2 . .
C24 C23 H23F 117.2 . .
N21 C24 C23 122.3(2) . .
N21 C24 C25 120.3(2) . .
C23 C24 C25 117.3(2) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N11 C31 C32 108.8(2) . .
N11 C31 H31A 109.9 . .
C32 C31 H31A 109.9 . .
N11 C31 H31B 109.9 . .
C32 C31 H31B 109.9 . .
H31A C31 H31B 108.3 . .
N21 C32 C31 108.68(19) . .
N21 C32 H32A 110.0 . .
C31 C32 H32A 110.0 . .
N21 C32 H32B 110.0 . .
C31 C32 H32B 110.0 . .
H32A C32 H32B 108.3 . .
C121 P1 C131 107.37(13) . .
C121 P1 C141 108.36(12) . .
C131 P1 C141 114.43(12) . .
C121 P1 C111 112.18(13) . .
C131 P1 C111 108.83(12) . .
C141 P1 C111 105.77(13) . .
C231 P2 C241 109.32(11) . .
C231 P2 C211 108.93(12) . .
C241 P2 C211 110.23(12) . .
C231 P2 C221 109.29(12) . .
C241 P2 C221 106.11(11) . .
C211 P2 C221 112.90(11) . .
C116 C111 C112 120.3(3) . .
C116 C111 P1 122.6(3) . .
C112 C111 P1 117.1(2) . .
C113 C112 C111 120.0(3) . .
C113 C112 H11A 120.0 . .
C111 C112 H11A 120.0 . .
C114 C113 C112 119.5(4) . .
C114 C113 H11B 120.3 . .
C112 C113 H11B 120.3 . .
C115 C114 C113 121.8(3) . .
C115 C114 H11C 119.1 . .
C113 C114 H11C 119.1 . .
C114 C115 C116 120.1(3) . .
C114 C115 H11D 120.0 . .
C116 C115 H11D 120.0 . .
C111 C116 C115 118.4(4) . .
C111 C116 H11E 120.8 . .
C115 C116 H11E 120.8 . .
C122 C121 C126 119.0(3) . .
C122 C121 P1 119.9(2) . .
C126 C121 P1 121.1(2) . .
C123 C122 C121 119.9(3) . .
C123 C122 H12A 120.1 . .
C121 C122 H12A 120.1 . .
C122 C123 C124 120.8(3) . .
C122 C123 H12B 119.6 . .
C124 C123 H12B 119.6 . .
C125 C124 C123 119.7(3) . .
C125 C124 H12C 120.2 . .
C123 C124 H12C 120.2 . .
C124 C125 C126 120.1(3) . .
C124 C125 H12D 119.9 . .
C126 C125 H12D 119.9 . .
C125 C126 C121 120.5(3) . .
C125 C126 H12E 119.7 . .
C121 C126 H12E 119.7 . .
C132 C131 C136 119.7(2) . .
C132 C131 P1 119.8(2) . .
C136 C131 P1 120.3(2) . .
C133 C132 C131 120.0(2) . .
C133 C132 H13A 120.0 . .
C131 C132 H13A 120.0 . .
C132 C133 C134 119.8(3) . .
C132 C133 H13B 120.1 . .
C134 C133 H13B 120.1 . .
C135 C134 C133 120.6(3) . .
C135 C134 H13C 119.7 . .
C133 C134 H13C 119.7 . .
C134 C135 C136 120.2(3) . .
C134 C135 H13D 119.9 . .
C136 C135 H13D 119.9 . .
C135 C136 C131 119.6(3) . .
C135 C136 H13E 120.2 . .
C131 C136 H13E 120.2 . .
C146 C141 C142 119.8(2) . .
C146 C141 P1 122.9(2) . .
C142 C141 P1 117.16(19) . .
C143 C142 C141 120.4(3) . .
C143 C142 H14A 119.8 . .
C141 C142 H14A 119.8 . .
C144 C143 C142 119.3(3) . .
C144 C143 H14B 120.4 . .
C142 C143 H14B 120.4 . .
C145 C144 C143 120.7(3) . .
C145 C144 H14C 119.7 . .
C143 C144 H14C 119.7 . .
C144 C145 C146 121.1(3) . .
C144 C145 H14D 119.4 . .
C146 C145 H14D 119.4 . .
C141 C146 C145 118.6(3) . .
C141 C146 H14E 120.7 . .
C145 C146 H14E 120.7 . .
C216 C211 C212 120.2(2) . .
C216 C211 P2 120.41(19) . .
C212 C211 P2 119.4(2) . .
C213 C212 C211 119.6(3) . .
C213 C212 H21A 120.2 . .
C211 C212 H21A 120.2 . .
C214 C213 C212 120.2(3) . .
C214 C213 H21B 119.9 . .
C212 C213 H21B 119.9 . .
C215 C214 C213 120.1(3) . .
C215 C214 H21C 119.9 . .
C213 C214 H21C 119.9 . .
C214 C215 C216 120.4(3) . .
C214 C215 H21D 119.8 . .
C216 C215 H21D 119.8 . .
C211 C216 C215 119.4(3) . .
C211 C216 H21E 120.3 . .
C215 C216 H21E 120.3 . .
C226 C221 C222 119.8(2) . .
C226 C221 P2 117.78(19) . .
C222 C221 P2 122.20(19) . .
C223 C222 C221 118.9(2) . .
C223 C222 H22A 120.6 . .
C221 C222 H22A 120.6 . .
C224 C223 C222 121.2(3) . .
C224 C223 H22B 119.4 . .
C222 C223 H22B 119.4 . .
C223 C224 C225 119.8(3) . .
C223 C224 H22C 120.1 . .
C225 C224 H22C 120.1 . .
C224 C225 C226 120.3(3) . .
C224 C225 H22D 119.9 . .
C226 C225 H22D 119.9 . .
C225 C226 C221 120.0(2) . .
C225 C226 H22E 120.0 . .
C221 C226 H22E 120.0 . .
C232 C231 C236 119.4(2) . .
C232 C231 P2 120.9(2) . .
C236 C231 P2 119.62(19) . .
C234 C232 C231 120.1(3) . .
C234 C232 H23A 120.0 . .
C231 C232 H23A 120.0 . .
C236 C233 C235 119.8(2) . .
C236 C233 H23B 120.1 . .
C235 C233 H23B 120.1 . .
C235 C234 C232 120.1(3) . .
C235 C234 H23C 119.9 . .
C232 C234 H23C 119.9 . .
C233 C235 C234 120.3(3) . .
C233 C235 H23D 119.8 . .
C234 C235 H23D 119.8 . .
C233 C236 C231 120.3(2) . .
C233 C236 H23E 119.9 . .
C231 C236 H23E 119.9 . .
C242 C241 C246 120.5(2) . .
C242 C241 P2 120.90(19) . .
C246 C241 P2 118.51(18) . .
C243 C242 C241 119.1(2) . .
C243 C242 H24A 120.5 . .
C241 C242 H24A 120.5 . .
C244 C243 C242 120.4(2) . .
C244 C243 H24B 119.8 . .
C242 C243 H24B 119.8 . .
C243 C244 C245 120.5(2) . .
C243 C244 H24C 119.8 . .
C245 C244 H24C 119.8 . .
C246 C245 C244 119.8(2) . .
C246 C245 H24D 120.1 . .
C244 C245 H24D 120.1 . .
C245 C246 C241 119.7(2) . .
C245 C246 H24E 120.1 . .
C241 C246 H24E 120.1 . .
C2B O1S C2A 33.1(7) . .
C2B O1S H1 145.3 . .
C2A O1S H1 115.6 . .
C2B C3S C2A 32.1(7) . .
C2B C3S H2 97.1 . .
C2A C3S H2 129.2 . .
C2B C3S H3 114.2 . .
C2A C3S H3 97.9 . .
H2 C3S H3 111.1 . .
C2B C3S H4 118.2 . .
C2A C3S H4 101.6 . .
H2 C3S H4 107.1 . .
H3 C3S H4 108.3 . .
C1A C2A O1S 111.3(5) . .
C1A C2A C3S 124.0(5) . .
O1S C2A C3S 106.8(3) . .
C1A C2A H2AA 101.7 . .
O1S C2A H2AA 106.0 . .
C3S C2A H2AA 105.4 . .
C2B C1B H1BA 109.5 . .
C2B C1B H1BB 109.5 . .
H1BA C1B H1BB 109.5 . .
C2B C1B H1BC 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
O1S C2B C3S 114.6(12) . .
O1S C2B C1B 115.3(14) . .
C3S C2B C1B 119.3(13) . .
O1S C2B H2BA 101.6 . .
C3S C2B H2BA 101.3 . .
C1B C2B H2BA 100.3 . .
C4S O2S H2SA 109.5 . .
C5S C4S O2S 110.3(8) . .
C5S C4S H4SA 109.6 . .
O2S C4S H4SA 109.6 . .
C5S C4S H4SB 109.6 . .
O2S C4S H4SB 109.6 . .
H4SA C4S H4SB 108.1 . .
C5S C5S C4S 158.6(19) 2_675 .
C5S C5S H5SA 45.1 2_675 .
C4S C5S H5SA 114.0 . .
C5S C5S H5SB 76.1 2_675 .
C4S C5S H5SB 112.4 . .
H5SA C5S H5SB 106.0 . .
C5S C5S H5SC 82.9 2_675 .
C4S C5S H5SC 111.8 . .
H5SA C5S H5SC 106.1 . .
H5SB C5S H5SC 105.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 1.943(2) .
Fe1 C2 1.943(2) 2_666
Fe1 C1 1.951(3) 2_666
Fe1 C1 1.951(3) .
Fe1 C3 1.954(2) 2_666
Fe1 C3 1.955(2) .
Fe2 C6 1.937(2) 2_777
Fe2 C6 1.937(2) .
Fe2 C4 1.946(3) .
Fe2 C4 1.946(3) 2_777
Fe2 C5 1.947(3) .
Fe2 C5 1.947(3) 2_777
N1 C1 1.154(3) .
N2 C2 1.158(3) .
N2 Mn1 2.371(2) .
N3 C3 1.155(3) .
N4 C4 1.154(4) .
N5 C5 1.155(3) .
N6 C6 1.154(3) .
N6 Mn1 2.298(2) .
O11 C12 1.304(3) .
O11 Mn1 1.8923(17) .
O21 C22 1.304(3) .
O21 Mn1 1.9053(17) .
N11 C14 1.311(3) .
N11 C31 1.468(3) .
N11 Mn1 1.973(2) .
N21 C24 1.306(3) .
N21 C32 1.474(3) .
N21 Mn1 1.970(2) .
C11 C12 1.500(4) .
C11 H11F 0.9800 .
C11 H11G 0.9800 .
C11 H11H 0.9800 .
C12 C13 1.367(4) .
C13 C14 1.425(4) .
C13 H13F 0.9500 .
C14 C15 1.508(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C21 C22 1.506(3) .
C21 H21F 0.9800 .
C21 H21G 0.9800 .
C21 H21H 0.9800 .
C22 C23 1.369(3) .
C23 C24 1.431(3) .
C23 H23F 0.9500 .
C24 C25 1.504(3) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C31 C32 1.517(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
P1 C121 1.789(3) .
P1 C131 1.793(3) .
P1 C141 1.794(3) .
P1 C111 1.796(3) .
P2 C231 1.792(3) .
P2 C241 1.793(2) .
P2 C211 1.797(2) .
P2 C221 1.800(3) .
C111 C116 1.374(4) .
C111 C112 1.415(5) .
C112 C113 1.382(4) .
C112 H11A 0.9500 .
C113 C114 1.367(6) .
C113 H11B 0.9500 .
C114 C115 1.364(6) .
C114 H11C 0.9500 .
C115 C116 1.427(5) .
C115 H11D 0.9500 .
C116 H11E 0.9500 .
C121 C122 1.391(4) .
C121 C126 1.393(4) .
C122 C123 1.375(5) .
C122 H12A 0.9500 .
C123 C124 1.384(5) .
C123 H12B 0.9500 .
C124 C125 1.373(4) .
C124 H12C 0.9500 .
C125 C126 1.380(4) .
C125 H12D 0.9500 .
C126 H12E 0.9500 .
C131 C132 1.395(4) .
C131 C136 1.402(4) .
C132 C133 1.386(4) .
C132 H13A 0.9500 .
C133 C134 1.387(4) .
C133 H13B 0.9500 .
C134 C135 1.380(4) .
C134 H13C 0.9500 .
C135 C136 1.386(4) .
C135 H13D 0.9500 .
C136 H13E 0.9500 .
C141 C146 1.392(4) .
C141 C142 1.404(4) .
C142 C143 1.385(4) .
C142 H14A 0.9500 .
C143 C144 1.380(4) .
C143 H14B 0.9500 .
C144 C145 1.372(4) .
C144 H14C 0.9500 .
C145 C146 1.394(4) .
C145 H14D 0.9500 .
C146 H14E 0.9500 .
C211 C216 1.389(4) .
C211 C212 1.396(3) .
C212 C213 1.389(4) .
C212 H21A 0.9500 .
C213 C214 1.384(4) .
C213 H21B 0.9500 .
C214 C215 1.381(4) .
C214 H21C 0.9500 .
C215 C216 1.393(4) .
C215 H21D 0.9500 .
C216 H21E 0.9500 .
C221 C226 1.398(3) .
C221 C222 1.399(3) .
C222 C223 1.392(4) .
C222 H22A 0.9500 .
C223 C224 1.378(4) .
C223 H22B 0.9500 .
C224 C225 1.383(4) .
C224 H22C 0.9500 .
C225 C226 1.386(4) .
C225 H22D 0.9500 .
C226 H22E 0.9500 .
C231 C232 1.389(4) .
C231 C236 1.403(3) .
C232 C234 1.388(4) .
C232 H23A 0.9500 .
C233 C236 1.383(4) .
C233 C235 1.385(4) .
C233 H23B 0.9500 .
C234 C235 1.387(4) .
C234 H23C 0.9500 .
C235 H23D 0.9500 .
C236 H23E 0.9500 .
C241 C242 1.392(3) .
C241 C246 1.399(4) .
C242 C243 1.391(3) .
C242 H24A 0.9500 .
C243 C244 1.383(4) .
C243 H24B 0.9500 .
C244 C245 1.388(4) .
C244 H24C 0.9500 .
C245 C246 1.384(3) .
C245 H24D 0.9500 .
C246 H24E 0.9500 .
O1S C2B 1.414(18) .
O1S C2A 1.446(5) .
O1S H1 0.9714 .
C3S C2B 1.413(17) .
C3S C2A 1.516(6) .
C3S H2 0.9998 .
C3S H3 0.9864 .
C3S H4 0.9778 .
C1A C2A 1.400(11) .
C1A H1AA 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
C2A H2AA 1.0025 .
C1B C2B 1.45(2) .
C1B H1BA 0.9800 .
C1B H1BB 0.9800 .
C1B H1BC 0.9800 .
C2B H2BA 0.9923 .
O2S C4S 1.465(10) .
O2S H2SA 0.8400 .
C4S C5S 1.450(13) .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C5S C5S 1.11(2) 2_675
C5S H5SA 0.9802 .
C5S H5SB 0.9822 .
C5S H5SC 0.9815 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1 N1 0.97 1.95 2.866(3) 156.5 .
O2S H2SA N4 0.84 2.22 3.041(6) 165.2 2_776
