#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:34:10 +0100 (vie 25 de mar de 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005074.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_7005074
loop_
_publ_author_name
'Zhao, Hanhua'
'Lopez, Nazario'
'Prosvirin, Andrey'
'Chifotides, Helen T.'
'Dunbar, Kim R.'
_publ_section_title
;
 Lanthanide-3d cyanometalate chains Ln(III)-M(III) (Ln=Pr, Nd, Sm, Eu,
 Gd, Tb; M=Fe) with the tridentate ligand
 2,4,6-tri(2-pyridyl)-1,3,5-triazine (tptz): evidence of ferromagnetic
 interactions for the Sm(III)-M(III) compounds (M=Fe, Cr).
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              878
_journal_page_last               888
_journal_paper_doi               10.1039/b616016f
_journal_year                    2007
_chemical_formula_moiety         '[Sm(tmphen)2(H2O)2Fe(CN)6]MeOH13H2O'
_chemical_formula_sum            'C39 H66 Fe N10 O16 Sm'
_chemical_formula_weight         1137.22
_chemical_name_common
;
Catena-(trans-biscyano-di-agua-bis-(3,4,7,8-tetramethyl-1,10-
phenanthroline)-tetracyano-iron(iii)-samarium(iii) hydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.322(4)
_cell_length_b                   19.728(4)
_cell_length_c                   13.473(3)
_cell_measurement_temperature    110(2)
_cell_volume                     5180(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22489
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.475
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         7431
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+20.3326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                5854
_reflns_number_total             7431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616016f.txt
_cod_data_source_block           compound10
_cod_original_cell_volume        5179.6(18)
_cod_database_code               7005074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sm1 Sm 0.252831(15) 0.602579(14) 0.51167(2) 0.01207(9) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.0127(3) Uani 1 2 d S . .
Fe2 Fe 0.0000 0.5000 0.5000 0.0126(3) Uani 1 2 d S . .
N8 N 0.2094(2) 0.7044(2) 0.5958(3) 0.0158(11) Uani 1 1 d . . .
N9 N 0.2983(2) 0.7097(2) 0.4483(3) 0.0136(11) Uani 1 1 d . . .
C18 C 0.3270(3) 0.7196(3) 0.6933(4) 0.0154(13) Uani 1 1 d . . .
C34 C 0.2519(3) 0.7578(3) 0.4011(4) 0.0146(13) Uani 1 1 d . . .
N10 N 0.1687(2) 0.6684(2) 0.3620(3) 0.0154(11) Uani 1 1 d . . .
O1 O 0.2877(2) 0.50521(19) 0.6204(3) 0.0199(10) Uani 1 1 d D . .
N4 N 0.4241(3) 0.3658(3) 0.4208(4) 0.0283(14) Uani 1 1 d . . .
C11 C 0.3682(3) 0.8314(3) 0.7559(4) 0.0189(14) Uani 1 1 d . . .
H11 H 0.4043 0.8603 0.7927 0.023 Uiso 1 1 calc R . .
C24 C 0.3846(3) 0.7976(3) 0.4978(4) 0.0169(13) Uani 1 1 d . . .
C17 C 0.2597(3) 0.7472(3) 0.6478(4) 0.0168(14) Uani 1 1 d . . .
N7 N 0.3357(2) 0.6524(2) 0.6767(3) 0.0158(11) Uani 1 1 d . . .
C23 C 0.3626(3) 0.7302(3) 0.4915(4) 0.0168(14) Uani 1 1 d . . .
H23 H 0.3959 0.6965 0.5201 0.020 Uiso 1 1 calc R . .
N6 N 0.0654(3) 0.3576(3) 0.5441(4) 0.0269(14) Uani 1 1 d . . .
C16 C 0.1468(3) 0.7306(3) 0.5569(4) 0.0204(15) Uani 1 1 d . . .
H16 H 0.1107 0.7004 0.5248 0.025 Uiso 1 1 calc R . .
C13 C 0.2489(3) 0.8169(3) 0.6557(4) 0.0186(14) Uani 1 1 d . . .
C26 C 0.2689(3) 0.8269(3) 0.4003(4) 0.0170(14) Uani 1 1 d . . .
C31 C 0.0499(3) 0.6912(3) 0.2668(4) 0.0167(14) Uani 1 1 d . . .
N1 N 0.3621(3) 0.5691(2) 0.4819(3) 0.0187(12) Uani 1 1 d . . .
C15 C 0.1305(3) 0.7989(3) 0.5599(4) 0.0227(15) Uani 1 1 d . . .
C8 C 0.4553(3) 0.6625(3) 0.7771(4) 0.0157(13) Uani 1 1 d . . .
O2 O 0.2272(2) 0.5199(2) 0.3737(3) 0.0248(10) Uani 1 1 d D . .
C33 C 0.1829(3) 0.7349(3) 0.3522(4) 0.0139(13) Uani 1 1 d . . .
C35 C 0.4573(3) 0.8140(3) 0.5566(4) 0.0225(15) Uani 1 1 d . . .
H35A H 0.4798 0.8370 0.5106 0.034 Uiso 1 1 calc R . .
H35B H 0.4819 0.7720 0.5824 0.034 Uiso 1 1 calc R . .
H35C H 0.4577 0.8437 0.6150 0.034 Uiso 1 1 calc R . .
C7 C 0.3982(3) 0.6259(3) 0.7193(4) 0.0146(13) Uani 1 1 d . . .
H7 H 0.4041 0.5789 0.7095 0.017 Uiso 1 1 calc R . .
C25 C 0.3362(3) 0.8471(3) 0.4543(4) 0.0206(14) Uani 1 1 d . . .
C10 C 0.3815(3) 0.7607(3) 0.7487(4) 0.0163(14) Uani 1 1 d . . .
C29 C 0.1322(3) 0.7827(3) 0.3016(4) 0.0159(13) Uani 1 1 d . . .
C14 C 0.1824(3) 0.8439(3) 0.6073(4) 0.0239(15) Uani 1 1 d . . .
C4 C 0.4539(3) 0.4157(3) 0.4493(4) 0.0195(15) Uani 1 1 d . . .
C30 C 0.0631(3) 0.7591(3) 0.2583(4) 0.0171(14) Uani 1 1 d . . .
C6 C 0.0406(3) 0.4109(3) 0.5277(4) 0.0164(14) Uani 1 1 d . . .
C38 C -0.0218(3) 0.6633(3) 0.2261(4) 0.0223(15) Uani 1 1 d . . .
H38A H -0.0514 0.6837 0.2641 0.033 Uiso 1 1 calc R . .
H38B H -0.0208 0.6140 0.2353 0.033 Uiso 1 1 calc R . .
H38C H -0.0398 0.6741 0.1523 0.033 Uiso 1 1 calc R . .
N2 N 0.1423(3) 0.5619(3) 0.5280(4) 0.0203(12) Uani 1 1 d . . .
C9 C 0.4477(3) 0.7310(3) 0.7910(4) 0.0177(14) Uani 1 1 d . . .
C28 C 0.1521(3) 0.8514(3) 0.2989(4) 0.0199(14) Uani 1 1 d . . .
H28 H 0.1191 0.8835 0.2627 0.024 Uiso 1 1 calc R . .
C20 C 0.5075(3) 0.7740(3) 0.8492(5) 0.0273(16) Uani 1 1 d . . .
H20A H 0.4970 0.7950 0.9087 0.041 Uiso 1 1 calc R . .
H20B H 0.5160 0.8093 0.8033 0.041 Uiso 1 1 calc R . .
H20C H 0.5484 0.7455 0.8733 0.041 Uiso 1 1 calc R . .
C22 C 0.0573(3) 0.8221(3) 0.5066(5) 0.0293(16) Uani 1 1 d . . .
H22A H 0.0395 0.8477 0.5557 0.044 Uiso 1 1 calc R . .
H22B H 0.0282 0.7824 0.4824 0.044 Uiso 1 1 calc R . .
H22C H 0.0573 0.8510 0.4474 0.044 Uiso 1 1 calc R . .
C12 C 0.3055(3) 0.8583(3) 0.7118(4) 0.0221(15) Uani 1 1 d . . .
H12 H 0.2986 0.9056 0.7180 0.027 Uiso 1 1 calc R . .
N3 N 0.4998(3) 0.4575(3) 0.7219(4) 0.0278(13) Uani 1 1 d . . .
C27 C 0.2163(3) 0.8725(3) 0.3461(4) 0.0218(15) Uani 1 1 d . . .
H27 H 0.2270 0.9192 0.3432 0.026 Uiso 1 1 calc R . .
C32 C 0.1037(3) 0.6482(3) 0.3180(4) 0.0167(14) Uani 1 1 d . . .
H32 H 0.0935 0.6014 0.3219 0.020 Uiso 1 1 calc R . .
C37 C 0.0075(3) 0.8067(3) 0.2056(5) 0.0339(18) Uani 1 1 d . . .
H37A H -0.0128 0.7919 0.1340 0.051 Uiso 1 1 calc R . .
H37B H 0.0266 0.8523 0.2059 0.051 Uiso 1 1 calc R . .
H37C H -0.0279 0.8072 0.2422 0.051 Uiso 1 1 calc R . .
C19 C 0.5231(3) 0.6265(3) 0.8175(4) 0.0251(16) Uani 1 1 d . . .
H19A H 0.5569 0.6468 0.7871 0.038 Uiso 1 1 calc R . .
H19B H 0.5174 0.5784 0.7987 0.038 Uiso 1 1 calc R . .
H19C H 0.5390 0.6308 0.8930 0.038 Uiso 1 1 calc R . .
C21 C 0.1686(4) 0.9189(3) 0.6051(5) 0.0317(17) Uani 1 1 d . . .
H21A H 0.1789 0.9391 0.5447 0.048 Uiso 1 1 calc R . .
H21B H 0.1977 0.9398 0.6684 0.048 Uiso 1 1 calc R . .
H21C H 0.1202 0.9267 0.6007 0.048 Uiso 1 1 calc R . .
C36 C 0.3556(3) 0.9213(3) 0.4652(5) 0.0299(17) Uani 1 1 d . . .
H36A H 0.3985 0.9268 0.5207 0.045 Uiso 1 1 calc R . .
H36B H 0.3191 0.9472 0.4820 0.045 Uiso 1 1 calc R . .
H36C H 0.3619 0.9379 0.3999 0.045 Uiso 1 1 calc R . .
C3 C 0.5007(3) 0.4737(3) 0.6398(4) 0.0181(14) Uani 1 1 d . . .
C1 C 0.4139(3) 0.5430(3) 0.4855(4) 0.0155(14) Uani 1 1 d . . .
C2 C 0.0889(3) 0.5385(3) 0.5198(4) 0.0160(14) Uani 1 1 d . . .
O12 O 0.3464(2) 0.3890(2) -0.0756(3) 0.0318(11) Uani 1 1 d . . .
O13 O 0.1423(2) 0.3905(2) 0.0736(3) 0.0375(12) Uani 1 1 d . . .
O3 O 0.2504(2) 0.4637(2) 0.7855(3) 0.0287(11) Uani 1 1 d D . .
O7 O 0.3117(3) 0.3804(2) 0.5381(4) 0.0396(13) Uani 1 1 d . . .
O6 O 0.4593(2) 0.4657(2) 0.9129(3) 0.0302(11) Uani 1 1 d . . .
O8 O 0.3433(3) 0.2447(2) 0.3539(4) 0.0464(15) Uani 1 1 d . . .
O9 O 0.2922(3) 0.2420(2) 0.1401(4) 0.0428(13) Uani 1 1 d . . .
O4 O 0.1507(3) 0.2454(3) 0.6287(5) 0.0604(17) Uani 1 1 d . . .
N5 N 0.0100(3) 0.5166(3) 0.7319(4) 0.0239(13) Uani 1 1 d . . .
O14 O 0.1243(3) 0.4409(3) 0.2565(4) 0.0460(14) Uani 1 1 d . . .
O10 O 0.3129(3) 0.4671(3) 0.2651(4) 0.0437(14) Uani 1 1 d . . .
O15 O -0.0411(3) 0.5289(3) 0.0522(4) 0.0508(15) Uani 1 1 d . . .
O5 O 0.1717(3) 0.3618(3) 0.4257(5) 0.0721(19) Uani 1 1 d . . .
O11 O 0.2007(4) 0.2565(4) -0.1564(5) 0.087(2) Uani 1 1 d . . .
C5 C 0.0072(3) 0.5109(3) 0.6453(4) 0.0161(14) Uani 1 1 d . . .
C39 C 0.1854(4) 0.4349(4) 0.7722(7) 0.061(3) Uani 1 1 d . . .
H39A H 0.1683 0.4472 0.8308 0.092 Uiso 1 1 calc R . .
H39B H 0.1888 0.3854 0.7686 0.092 Uiso 1 1 calc R . .
H39C H 0.1538 0.4518 0.7079 0.092 Uiso 1 1 calc R . .
O16 O 0.2850(3) 0.3815(2) 0.0881(3) 0.0385(12) Uani 1 1 d . . .
H1A H 0.2694(15) 0.491(2) 0.676(2) 0.05(2) Uiso 1 1 d D . .
H1B H 0.308(2) 0.4667(15) 0.596(4) 0.06(2) Uiso 1 1 d D . .
H2A H 0.2617(12) 0.505(3) 0.341(3) 0.13(4) Uiso 1 1 d D . .
H2B H 0.1906(16) 0.4869(19) 0.360(5) 0.10(4) Uiso 1 1 d D . .
H3 H 0.284(3) 0.438(3) 0.837(5) 0.09(3) Uiso 1 1 d 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 0.0000 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
O1 Sm1 O2 83.77(14) . . ?
O1 Sm1 N2 78.59(15) . . ?
O2 Sm1 N2 81.10(16) . . ?
O1 Sm1 N1 76.13(15) . . ?
O2 Sm1 N1 72.56(15) . . ?
N2 Sm1 N1 145.05(16) . . ?
O1 Sm1 N9 142.80(14) . . ?
O2 Sm1 N9 108.74(14) . . ?
N2 Sm1 N9 136.86(15) . . ?
N1 Sm1 N9 74.80(16) . . ?
O1 Sm1 N7 76.73(14) . . ?
O2 Sm1 N7 150.24(15) . . ?
N2 Sm1 N7 116.02(15) . . ?
N1 Sm1 N7 81.01(15) . . ?
N9 Sm1 N7 76.25(14) . . ?
O1 Sm1 N8 115.69(14) . . ?
O2 Sm1 N8 146.83(14) . . ?
N2 Sm1 N8 77.26(16) . . ?
N1 Sm1 N8 135.93(15) . . ?
N9 Sm1 N8 72.76(14) . . ?
N7 Sm1 N8 62.92(14) . . ?
O1 Sm1 N10 153.11(14) . . ?
O2 Sm1 N10 77.80(14) . . ?
N2 Sm1 N10 79.34(15) . . ?
N1 Sm1 N10 115.79(15) . . ?
N9 Sm1 N10 63.00(14) . . ?
N7 Sm1 N10 127.34(14) . . ?
N8 Sm1 N10 73.72(14) . . ?
C1 Fe1 C1 180.0(3) . 3_666 ?
C1 Fe1 C4 90.5(2) . . ?
C1 Fe1 C4 89.5(2) 3_666 . ?
C1 Fe1 C4 89.5(2) . 3_666 ?
C1 Fe1 C4 90.5(2) 3_666 3_666 ?
C4 Fe1 C4 180.000(1) . 3_666 ?
C1 Fe1 C3 91.6(2) . 3_666 ?
C1 Fe1 C3 88.4(2) 3_666 3_666 ?
C4 Fe1 C3 91.0(2) . 3_666 ?
C4 Fe1 C3 89.0(2) 3_666 3_666 ?
C1 Fe1 C3 88.4(2) . . ?
C1 Fe1 C3 91.6(2) 3_666 . ?
C4 Fe1 C3 89.0(2) . . ?
C4 Fe1 C3 91.0(2) 3_666 . ?
C3 Fe1 C3 180.000(1) 3_666 . ?
C2 Fe2 C2 180.0(5) . 3_566 ?
C2 Fe2 C6 90.0(2) . . ?
C2 Fe2 C6 90.0(2) 3_566 . ?
C2 Fe2 C6 90.0(2) . 3_566 ?
C2 Fe2 C6 90.0(2) 3_566 3_566 ?
C6 Fe2 C6 180.000(1) . 3_566 ?
C2 Fe2 C5 89.0(2) . 3_566 ?
C2 Fe2 C5 91.0(2) 3_566 3_566 ?
C6 Fe2 C5 90.0(2) . 3_566 ?
C6 Fe2 C5 90.0(2) 3_566 3_566 ?
C2 Fe2 C5 91.0(2) . . ?
C2 Fe2 C5 89.0(2) 3_566 . ?
C6 Fe2 C5 90.0(2) . . ?
C6 Fe2 C5 90.0(2) 3_566 . ?
C5 Fe2 C5 180.000(1) 3_566 . ?
C16 N8 C17 117.1(5) . . ?
C16 N8 Sm1 122.4(4) . . ?
C17 N8 Sm1 114.2(4) . . ?
C23 N9 C34 117.1(5) . . ?
C23 N9 Sm1 120.6(3) . . ?
C34 N9 Sm1 117.7(4) . . ?
N7 C18 C10 121.9(5) . . ?
N7 C18 C17 116.8(5) . . ?
C10 C18 C17 121.3(5) . . ?
N9 C34 C26 122.6(5) . . ?
N9 C34 C33 116.8(5) . . ?
C26 C34 C33 120.6(5) . . ?
C32 N10 C33 117.0(5) . . ?
C32 N10 Sm1 122.9(4) . . ?
C33 N10 Sm1 116.6(3) . . ?
C12 C11 C10 121.7(6) . . ?
C25 C24 C23 117.8(5) . . ?
C25 C24 C35 123.0(5) . . ?
C23 C24 C35 119.1(5) . . ?
N8 C17 C13 122.6(5) . . ?
N8 C17 C18 118.0(5) . . ?
C13 C17 C18 119.3(5) . . ?
C7 N7 C18 117.3(5) . . ?
C7 N7 Sm1 121.9(4) . . ?
C18 N7 Sm1 115.4(3) . . ?
N9 C23 C24 124.9(5) . . ?
N8 C16 C15 124.9(6) . . ?
C17 C13 C14 118.7(6) . . ?
C17 C13 C12 118.6(6) . . ?
C14 C13 C12 122.7(6) . . ?
C34 C26 C25 118.3(5) . . ?
C34 C26 C27 117.7(5) . . ?
C25 C26 C27 124.0(5) . . ?
C30 C31 C32 119.1(5) . . ?
C30 C31 C38 121.1(5) . . ?
C32 C31 C38 119.8(5) . . ?
C1 N1 Sm1 164.5(4) . . ?
C14 C15 C16 118.5(6) . . ?
C14 C15 C22 122.4(6) . . ?
C16 C15 C22 119.0(6) . . ?
C9 C8 C7 118.2(5) . . ?
C9 C8 C19 122.6(5) . . ?
C7 C8 C19 119.1(5) . . ?
N10 C33 C29 122.9(5) . . ?
N10 C33 C34 117.7(5) . . ?
C29 C33 C34 119.4(5) . . ?
N7 C7 C8 124.9(5) . . ?
C24 C25 C26 118.9(5) . . ?
C24 C25 C36 120.3(5) . . ?
C26 C25 C36 120.8(6) . . ?
C18 C10 C9 119.1(5) . . ?
C18 C10 C11 117.6(5) . . ?
C9 C10 C11 123.2(5) . . ?
C28 C29 C33 118.3(5) . . ?
C28 C29 C30 123.5(5) . . ?
C33 C29 C30 118.1(5) . . ?
C15 C14 C13 117.9(5) . . ?
C15 C14 C21 120.6(6) . . ?
C13 C14 C21 121.5(6) . . ?
N4 C4 Fe1 177.1(6) . . ?
C31 C30 C29 118.3(5) . . ?
C31 C30 C37 120.9(6) . . ?
C29 C30 C37 120.8(5) . . ?
N6 C6 Fe2 179.4(6) . . ?
C2 N2 Sm1 168.8(4) . . ?
C8 C9 C10 118.4(5) . . ?
C8 C9 C20 121.2(6) . . ?
C10 C9 C20 120.4(5) . . ?
C27 C28 C29 122.0(6) . . ?
C11 C12 C13 121.4(6) . . ?
C28 C27 C26 122.0(6) . . ?
N10 C32 C31 124.7(5) . . ?
N3 C3 Fe1 178.6(6) . . ?
N1 C1 Fe1 176.7(5) . . ?
N2 C2 Fe2 177.6(5) . . ?
N5 C5 Fe2 178.4(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
Sm1 O1 2.398(4) . ?
Sm1 O2 2.416(4) . ?
Sm1 N2 2.453(5) . ?
Sm1 N1 2.457(5) . ?
Sm1 N9 2.549(5) . ?
Sm1 N7 2.573(4) . ?
Sm1 N8 2.582(5) . ?
Sm1 N10 2.593(4) . ?
Fe1 C1 1.904(6) . ?
Fe1 C1 1.904(6) 3_666 ?
Fe1 C4 1.935(6) . ?
Fe1 C4 1.935(6) 3_666 ?
Fe1 C3 1.950(6) 3_666 ?
Fe1 C3 1.950(6) . ?
Fe2 C2 1.908(6) . ?
Fe2 C2 1.908(6) 3_566 ?
Fe2 C6 1.932(6) . ?
Fe2 C6 1.932(6) 3_566 ?
Fe2 C5 1.933(6) 3_566 ?
Fe2 C5 1.933(6) . ?
N8 C16 1.336(7) . ?
N8 C17 1.357(7) . ?
N9 C23 1.333(7) . ?
N9 C34 1.362(7) . ?
C18 N7 1.364(7) . ?
C18 C10 1.405(8) . ?
C18 C17 1.437(8) . ?
C34 C26 1.407(8) . ?
C34 C33 1.441(8) . ?
N10 C32 1.346(7) . ?
N10 C33 1.357(7) . ?
N4 C4 1.164(8) . ?
C11 C12 1.353(9) . ?
C11 C10 1.430(8) . ?
C24 C25 1.391(8) . ?
C24 C23 1.397(8) . ?
C24 C35 1.501(8) . ?
C17 C13 1.401(8) . ?
N7 C7 1.343(7) . ?
N6 C6 1.160(7) . ?
C16 C15 1.390(9) . ?
C13 C14 1.428(9) . ?
C13 C12 1.438(8) . ?
C26 C25 1.413(8) . ?
C26 C27 1.430(8) . ?
C31 C30 1.377(8) . ?
C31 C32 1.401(8) . ?
C31 C38 1.507(8) . ?
N1 C1 1.160(7) . ?
C15 C14 1.388(9) . ?
C15 C22 1.527(8) . ?
C8 C9 1.380(8) . ?
C8 C7 1.400(8) . ?
C8 C19 1.507(8) . ?
C33 C29 1.419(8) . ?
C25 C36 1.511(8) . ?
C10 C9 1.430(8) . ?
C29 C28 1.418(8) . ?
C29 C30 1.437(8) . ?
C14 C21 1.504(8) . ?
C30 C37 1.486(8) . ?
N2 C2 1.154(7) . ?
C9 C20 1.506(8) . ?
C28 C27 1.345(8) . ?
N3 C3 1.156(7) . ?
O3 C39 1.401(9) . ?
N5 C5 1.158(7) . ?
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
O1 Sm1 N8 C16 -121.9(4) . . . . ?
O2 Sm1 N8 C16 -0.8(6) . . . . ?
N2 Sm1 N8 C16 -51.3(4) . . . . ?
N1 Sm1 N8 C16 141.6(4) . . . . ?
N9 Sm1 N8 C16 97.2(4) . . . . ?
N7 Sm1 N8 C16 -179.7(5) . . . . ?
N10 Sm1 N8 C16 31.1(4) . . . . ?
O1 Sm1 N8 C17 87.0(4) . . . . ?
O2 Sm1 N8 C17 -151.9(3) . . . . ?
N2 Sm1 N8 C17 157.5(4) . . . . ?
N1 Sm1 N8 C17 -9.5(5) . . . . ?
N9 Sm1 N8 C17 -53.9(4) . . . . ?
N7 Sm1 N8 C17 29.2(3) . . . . ?
N10 Sm1 N8 C17 -120.0(4) . . . . ?
O1 Sm1 N9 C23 -10.4(5) . . . . ?
O2 Sm1 N9 C23 -115.3(4) . . . . ?
N2 Sm1 N9 C23 147.6(4) . . . . ?
N1 Sm1 N9 C23 -50.2(4) . . . . ?
N7 Sm1 N9 C23 34.1(4) . . . . ?
N8 Sm1 N9 C23 99.6(4) . . . . ?
N10 Sm1 N9 C23 179.7(5) . . . . ?
O1 Sm1 N9 C34 -165.7(3) . . . . ?
O2 Sm1 N9 C34 89.4(4) . . . . ?
N2 Sm1 N9 C34 -7.6(5) . . . . ?
N1 Sm1 N9 C34 154.6(4) . . . . ?
N7 Sm1 N9 C34 -121.2(4) . . . . ?
N8 Sm1 N9 C34 -55.7(4) . . . . ?
N10 Sm1 N9 C34 24.5(3) . . . . ?
C23 N9 C34 C26 -2.5(8) . . . . ?
Sm1 N9 C34 C26 153.6(4) . . . . ?
C23 N9 C34 C33 178.4(5) . . . . ?
Sm1 N9 C34 C33 -25.4(6) . . . . ?
O1 Sm1 N10 C32 13.5(6) . . . . ?
O2 Sm1 N10 C32 61.3(4) . . . . ?
N2 Sm1 N10 C32 -21.8(4) . . . . ?
N1 Sm1 N10 C32 124.8(4) . . . . ?
N9 Sm1 N10 C32 179.9(5) . . . . ?
N7 Sm1 N10 C32 -136.5(4) . . . . ?
N8 Sm1 N10 C32 -101.5(4) . . . . ?
O1 Sm1 N10 C33 171.4(4) . . . . ?
O2 Sm1 N10 C33 -140.8(4) . . . . ?
N2 Sm1 N10 C33 136.1(4) . . . . ?
N1 Sm1 N10 C33 -77.3(4) . . . . ?
N9 Sm1 N10 C33 -22.2(4) . . . . ?
N7 Sm1 N10 C33 21.4(5) . . . . ?
N8 Sm1 N10 C33 56.4(4) . . . . ?
C16 N8 C17 C13 -4.0(8) . . . . ?
Sm1 N8 C17 C13 148.7(4) . . . . ?
C16 N8 C17 C18 178.0(5) . . . . ?
Sm1 N8 C17 C18 -29.3(6) . . . . ?
N7 C18 C17 N8 2.7(7) . . . . ?
C10 C18 C17 N8 -179.6(5) . . . . ?
N7 C18 C17 C13 -175.4(5) . . . . ?
C10 C18 C17 C13 2.3(8) . . . . ?
C10 C18 N7 C7 2.7(8) . . . . ?
C17 C18 N7 C7 -179.6(5) . . . . ?
C10 C18 N7 Sm1 -152.0(4) . . . . ?
C17 C18 N7 Sm1 25.7(6) . . . . ?
O1 Sm1 N7 C7 50.0(4) . . . . ?
O2 Sm1 N7 C7 -0.4(6) . . . . ?
N2 Sm1 N7 C7 120.0(4) . . . . ?
N1 Sm1 N7 C7 -27.8(4) . . . . ?
N9 Sm1 N7 C7 -104.2(4) . . . . ?
N8 Sm1 N7 C7 178.4(5) . . . . ?
N10 Sm1 N7 C7 -143.4(4) . . . . ?
O1 Sm1 N7 C18 -156.6(4) . . . . ?
O2 Sm1 N7 C18 153.0(4) . . . . ?
N2 Sm1 N7 C18 -86.5(4) . . . . ?
N1 Sm1 N7 C18 125.7(4) . . . . ?
N9 Sm1 N7 C18 49.2(4) . . . . ?
N8 Sm1 N7 C18 -28.2(4) . . . . ?
N10 Sm1 N7 C18 10.0(5) . . . . ?
C34 N9 C23 C24 4.5(8) . . . . ?
Sm1 N9 C23 C24 -150.9(4) . . . . ?
C25 C24 C23 N9 -1.2(8) . . . . ?
C35 C24 C23 N9 174.9(5) . . . . ?
C17 N8 C16 C15 4.4(8) . . . . ?
Sm1 N8 C16 C15 -146.0(5) . . . . ?
N8 C17 C13 C14 0.1(8) . . . . ?
C18 C17 C13 C14 178.0(5) . . . . ?
N8 C17 C13 C12 -179.6(5) . . . . ?
C18 C17 C13 C12 -1.6(8) . . . . ?
N9 C34 C26 C25 -2.5(8) . . . . ?
C33 C34 C26 C25 176.5(5) . . . . ?
N9 C34 C26 C27 178.5(5) . . . . ?
C33 C34 C26 C27 -2.5(8) . . . . ?
O1 Sm1 N1 C1 -6.2(16) . . . . ?
O2 Sm1 N1 C1 -93.9(17) . . . . ?
N2 Sm1 N1 C1 -51.0(17) . . . . ?
N9 Sm1 N1 C1 150.3(17) . . . . ?
N7 Sm1 N1 C1 72.3(17) . . . . ?
N8 Sm1 N1 C1 106.6(16) . . . . ?
N10 Sm1 N1 C1 -160.5(16) . . . . ?
N8 C16 C15 C14 -0.5(9) . . . . ?
N8 C16 C15 C22 176.5(5) . . . . ?
C32 N10 C33 C29 2.1(8) . . . . ?
Sm1 N10 C33 C29 -157.1(4) . . . . ?
C32 N10 C33 C34 178.5(5) . . . . ?
Sm1 N10 C33 C34 19.2(6) . . . . ?
N9 C34 C33 N10 3.6(7) . . . . ?
C26 C34 C33 N10 -175.4(5) . . . . ?
N9 C34 C33 C29 -179.9(5) . . . . ?
C26 C34 C33 C29 1.0(8) . . . . ?
C18 N7 C7 C8 -1.6(8) . . . . ?
Sm1 N7 C7 C8 151.3(4) . . . . ?
C9 C8 C7 N7 -0.7(9) . . . . ?
C19 C8 C7 N7 -178.1(5) . . . . ?
C23 C24 C25 C26 -4.0(8) . . . . ?
C35 C24 C25 C26 -180.0(5) . . . . ?
C23 C24 C25 C36 175.7(6) . . . . ?
C35 C24 C25 C36 -0.3(9) . . . . ?
C34 C26 C25 C24 5.7(8) . . . . ?
C27 C26 C25 C24 -175.3(6) . . . . ?
C34 C26 C25 C36 -174.0(6) . . . . ?
C27 C26 C25 C36 5.0(9) . . . . ?
N7 C18 C10 C9 -1.4(8) . . . . ?
C17 C18 C10 C9 -179.0(5) . . . . ?
N7 C18 C10 C11 175.9(5) . . . . ?
C17 C18 C10 C11 -1.6(8) . . . . ?
C12 C11 C10 C18 0.4(8) . . . . ?
C12 C11 C10 C9 177.6(5) . . . . ?
N10 C33 C29 C28 177.8(5) . . . . ?
C34 C33 C29 C28 1.5(8) . . . . ?
N10 C33 C29 C30 -0.5(8) . . . . ?
C34 C33 C29 C30 -176.8(5) . . . . ?
C16 C15 C14 C13 -3.6(8) . . . . ?
C22 C15 C14 C13 179.5(5) . . . . ?
C16 C15 C14 C21 175.1(6) . . . . ?
C22 C15 C14 C21 -1.8(9) . . . . ?
C17 C13 C14 C15 3.8(8) . . . . ?
C12 C13 C14 C15 -176.5(5) . . . . ?
C17 C13 C14 C21 -174.9(6) . . . . ?
C12 C13 C14 C21 4.8(9) . . . . ?
C1 Fe1 C4 N4 -33(10) . . . . ?
C1 Fe1 C4 N4 147(10) 3_666 . . . ?
C4 Fe1 C4 N4 130(100) 3_666 . . . ?
C3 Fe1 C4 N4 -124(10) 3_666 . . . ?
C3 Fe1 C4 N4 56(10) . . . . ?
C32 C31 C30 C29 0.8(8) . . . . ?
C38 C31 C30 C29 178.1(5) . . . . ?
C32 C31 C30 C37 -179.4(6) . . . . ?
C38 C31 C30 C37 -2.0(9) . . . . ?
C28 C29 C30 C31 -179.2(5) . . . . ?
C33 C29 C30 C31 -1.0(8) . . . . ?
C28 C29 C30 C37 1.0(9) . . . . ?
C33 C29 C30 C37 179.1(5) . . . . ?
C2 Fe2 C6 N6 -24(66) . . . . ?
C2 Fe2 C6 N6 156(100) 3_566 . . . ?
C6 Fe2 C6 N6 -161(95) 3_566 . . . ?
C5 Fe2 C6 N6 65(66) 3_566 . . . ?
C5 Fe2 C6 N6 -115(66) . . . . ?
O1 Sm1 N2 C2 -102(2) . . . . ?
O2 Sm1 N2 C2 -17(2) . . . . ?
N1 Sm1 N2 C2 -58(2) . . . . ?
N9 Sm1 N2 C2 91(2) . . . . ?
N7 Sm1 N2 C2 -171(2) . . . . ?
N8 Sm1 N2 C2 138(2) . . . . ?
N10 Sm1 N2 C2 62(2) . . . . ?
C7 C8 C9 C10 2.0(8) . . . . ?
C19 C8 C9 C10 179.3(5) . . . . ?
C7 C8 C9 C20 -177.9(5) . . . . ?
C19 C8 C9 C20 -0.7(9) . . . . ?
C18 C10 C9 C8 -1.0(8) . . . . ?
C11 C10 C9 C8 -178.2(5) . . . . ?
C18 C10 C9 C20 178.9(5) . . . . ?
C11 C10 C9 C20 1.7(8) . . . . ?
C33 C29 C28 C27 -2.6(9) . . . . ?
C30 C29 C28 C27 175.5(6) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C17 C13 C12 C11 0.4(9) . . . . ?
C14 C13 C12 C11 -179.3(6) . . . . ?
C29 C28 C27 C26 1.1(9) . . . . ?
C34 C26 C27 C28 1.5(9) . . . . ?
C25 C26 C27 C28 -177.5(6) . . . . ?
C33 N10 C32 C31 -2.5(8) . . . . ?
Sm1 N10 C32 C31 155.4(4) . . . . ?
C30 C31 C32 N10 1.0(9) . . . . ?
C38 C31 C32 N10 -176.4(5) . . . . ?
C1 Fe1 C3 N3 48(23) . . . . ?
C1 Fe1 C3 N3 -132(23) 3_666 . . . ?
C4 Fe1 C3 N3 -42(23) . . . . ?
C4 Fe1 C3 N3 138(23) 3_666 . . . ?
C3 Fe1 C3 N3 101(36) 3_666 . . . ?
Sm1 N1 C1 Fe1 -39(10) . . . . ?
C1 Fe1 C1 N1 -64(38) 3_666 . . . ?
C4 Fe1 C1 N1 106(9) . . . . ?
C4 Fe1 C1 N1 -74(9) 3_666 . . . ?
C3 Fe1 C1 N1 -163(9) 3_666 . . . ?
C3 Fe1 C1 N1 17(9) . . . . ?
Sm1 N2 C2 Fe2 -22(15) . . . . ?
C2 Fe2 C2 N2 -96(17) 3_566 . . . ?
C6 Fe2 C2 N2 99(13) . . . . ?
C6 Fe2 C2 N2 -81(13) 3_566 . . . ?
C5 Fe2 C2 N2 9(13) 3_566 . . . ?
C5 Fe2 C2 N2 -171(13) . . . . ?
C2 Fe2 C5 N5 -179(100) . . . . ?
C2 Fe2 C5 N5 1(20) 3_566 . . . ?
C6 Fe2 C5 N5 -89(20) . . . . ?
C6 Fe2 C5 N5 91(20) 3_566 . . . ?
C5 Fe2 C5 N5 19(100) 3_566 . . . ?
