#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:07:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179440 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/37/4333724.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_4333724
loop_
_publ_author_name
'Diana Visinescu'
'Luminita Marilena Toma'
'Oscar Fabelo'
'Catalina Ruiz-Pérez'
'Francesc Lloret'
'Miguel Julve'
_publ_contact_author_address
;
 Laboratorio de Rayos X y Materiales Moleculares
 Dpto. Física Fundamental II. Facultad de Física
 Universidad de La Laguna
 E-38204. La Laguna. Tenerife
 Spain
;
_publ_contact_author_name        'Professor Catalina Ruiz-Pérez'
_publ_section_title
;
 Low-Dimensional 3d-4f Complexes Assembled by Low-Spin [FeIII(phen)(CN)4]-
 Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1525
_journal_page_last               1537
_journal_paper_doi               10.1021/ic302278q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C76 H54 Fe4 N32 O11 Sm2'
_chemical_formula_weight         2115.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 94.9910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6360(2)
_cell_length_b                   15.8490(3)
_cell_length_c                   34.9820(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4217.57(17)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    CRYSTALMAKER
_computing_publication_material  'PARST97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.806
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17431
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.41
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_T_max  0.9015
_exptl_absorpt_correction_T_min  0.8659
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       prism
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.996
_refine_diff_density_min         -2.138
_refine_diff_density_rms         0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.426
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8445
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.427
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0993
_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)+(0.1070P)²+44.0545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.2853
_reflns_number_gt                7347
_reflns_number_total             8445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302278q_si_002_3.cif
_cod_data_source_block           Compound_3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4333724
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 0.38866(7) 0.71148(4) 0.013883(17) 0.0253(2) Uani 1 1 d . . .
Fe1 Fe -0.1640(2) 0.72236(11) -0.09962(5) 0.0277(4) Uani 1 1 d . A .
Fe2 Fe 0.6817(2) 0.80991(11) 0.15376(5) 0.0307(4) Uani 1 1 d . A .
O2W O 0.1732(17) 0.8044(9) 0.0399(4) 0.081(5) Uani 1 1 d . A .
O1W O 0.1740(16) 0.6171(9) 0.0394(4) 0.081(5) Uani 1 1 d . A .
N1 N 0.1211(14) 0.7283(7) -0.0331(3) 0.039(3) Uani 1 1 d . A .
N2 N -0.197(2) 0.5328(9) -0.0798(5) 0.069(4) Uani 1 1 d . A .
N3 N -0.4715(15) 0.7456(8) -0.0491(4) 0.041(3) Uani 1 1 d . . .
N4 N 0.1471(16) 0.6816(9) -0.1473(4) 0.050(3) Uani 1 1 d . A .
N5 N 0.4663(15) 0.7411(8) 0.0840(3) 0.043(3) Uani 1 1 d . A .
N6 N 0.746(2) 0.6275(9) 0.1813(6) 0.078(5) Uani 1 1 d . A .
N7 N 0.994(2) 0.7920(11) 0.1044(6) 0.080(5) Uani 1 1 d . A .
N8 N 0.3383(18) 0.8211(9) 0.1946(4) 0.056(3) Uani 1 1 d . A .
N9 N -0.1509(14) 0.8445(8) -0.1112(3) 0.037(2) Uani 1 1 d . . .
N10 N -0.3194(14) 0.7222(8) -0.1490(3) 0.040(3) Uani 1 1 d . . .
N11 N 0.8216(14) 0.8584(7) 0.1994(3) 0.035(2) Uani 1 1 d . . .
N12 N 0.6636(14) 0.9335(7) 0.1380(3) 0.035(2) Uani 1 1 d . . .
N13 N 0.5451(17) 0.5686(6) 0.0410(3) 0.043(3) Uani 1 1 d . A .
N14 N 0.6044(13) 0.4235(6) 0.0321(3) 0.030(2) Uani 1 1 d . . .
N16 N 0.346(4) 0.5367(17) 0.2008(8) 0.129(10) Uani 1 1 d . . .
C1 C 0.0061(16) 0.7263(8) -0.0562(4) 0.033(3) Uani 1 1 d . . .
C2 C -0.1851(18) 0.6020(10) -0.0888(4) 0.044(3) Uani 1 1 d . . .
C3 C -0.3611(16) 0.7402(8) -0.0680(4) 0.031(2) Uani 1 1 d . . .
C4 C 0.0313(17) 0.6953(7) -0.1301(4) 0.033(3) Uani 1 1 d . . .
C5 C 0.5432(17) 0.7667(8) 0.1109(4) 0.036(3) Uani 1 1 d . . .
C6 C 0.716(2) 0.6926(11) 0.1705(5) 0.056(4) Uani 1 1 d . . .
C7 C 0.884(2) 0.8008(10) 0.1240(5) 0.048(3) Uani 1 1 d . . .
C8 C 0.465(2) 0.8181(10) 0.1799(4) 0.044(3) Uani 1 1 d . . .
C9 C -0.0799(18) 0.9075(9) -0.0897(4) 0.044(3) Uani 1 1 d . . .
H9 H -0.0241 0.8944 -0.0658 0.053 Uiso 1 1 calc R . .
C10 C -0.085(2) 0.9918(9) -0.1012(5) 0.052(4) Uani 1 1 d . . .
H10 H -0.0354 1.0333 -0.0848 0.063 Uiso 1 1 calc R . .
C11 C -0.160(2) 1.0129(9) -0.1356(5) 0.049(4) Uani 1 1 d . . .
H11 H -0.1596 1.0687 -0.1438 0.059 Uiso 1 1 calc R . .
C12 C -0.2401(17) 0.9490(9) -0.1598(4) 0.044(3) Uani 1 1 d . . .
C13 C -0.2366(15) 0.8655(9) -0.1456(4) 0.036(3) Uani 1 1 d . . .
C14 C -0.3212(17) 0.8017(9) -0.1660(4) 0.037(3) Uani 1 1 d . . .
C15 C -0.4094(19) 0.8136(11) -0.2030(4) 0.048(4) Uani 1 1 d . . .
C16 C -0.491(2) 0.7479(14) -0.2205(5) 0.067(6) Uani 1 1 d . . .
H16 H -0.5509 0.7557 -0.2446 0.081 Uiso 1 1 calc R . .
C17 C -0.491(2) 0.6692(14) -0.2041(6) 0.072(6) Uani 1 1 d . . .
H17 H -0.5493 0.6244 -0.2168 0.087 Uiso 1 1 calc R . .
C18 C -0.3993(19) 0.6578(10) -0.1671(5) 0.052(4) Uani 1 1 d . . .
H18 H -0.3957 0.6047 -0.1557 0.062 Uiso 1 1 calc R . .
C19 C -0.407(2) 0.8981(13) -0.2181(5) 0.060(5) Uani 1 1 d . . .
H19 H -0.4614 0.9095 -0.2425 0.072 Uiso 1 1 calc R . .
C20 C -0.330(2) 0.9587(15) -0.1980(6) 0.071(6) Uani 1 1 d . . .
H20 H -0.3329 1.0123 -0.2088 0.085 Uiso 1 1 calc R . .
C21 C 0.904(2) 0.8202(11) 0.2292(5) 0.054(4) Uani 1 1 d . . .
H21 H 0.9028 0.7616 0.2301 0.064 Uiso 1 1 calc R . .
C22 C 0.993(2) 0.8644(12) 0.2594(4) 0.055(4) Uani 1 1 d . . .
H22 H 1.0470 0.8347 0.2803 0.066 Uiso 1 1 calc R . .
C23 C 1.004(2) 0.9504(13) 0.2589(4) 0.062(5) Uani 1 1 d . . .
H23 H 1.0669 0.9793 0.2788 0.075 Uiso 1 1 calc R . .
C24 C 0.9164(19) 0.9951(9) 0.2279(4) 0.043(3) Uani 1 1 d . . .
C25 C 0.8312(17) 0.9456(8) 0.1979(4) 0.034(3) Uani 1 1 d . . .
C26 C 0.7460(17) 0.9839(9) 0.1655(4) 0.037(3) Uani 1 1 d . . .
C27 C 0.7516(19) 1.0720(8) 0.1604(5) 0.043(3) Uani 1 1 d . . .
C28 C 0.6701(19) 1.1057(10) 0.1270(5) 0.049(4) Uani 1 1 d . . .
H28 H 0.6684 1.1638 0.1234 0.059 Uiso 1 1 calc R . .
C29 C 0.592(2) 1.0542(9) 0.0993(5) 0.050(4) Uani 1 1 d . . .
H29 H 0.5416 1.0766 0.0764 0.060 Uiso 1 1 calc R . .
C30 C 0.5898(18) 0.9655(9) 0.1061(4) 0.041(3) Uani 1 1 d . . .
H30 H 0.5352 0.9299 0.0875 0.050 Uiso 1 1 calc R . .
C31 C 0.838(2) 1.1211(10) 0.1911(5) 0.052(4) Uani 1 1 d . . .
H31 H 0.8391 1.1796 0.1891 0.063 Uiso 1 1 calc R . .
C32 C 0.916(2) 1.0840(12) 0.2227(6) 0.065(5) Uani 1 1 d . . .
H32 H 0.9722 1.1177 0.2418 0.078 Uiso 1 1 calc R . .
C33 C 0.623(2) 0.5648(9) 0.0775(5) 0.059(5) Uani 1 1 d . . .
H33 H 0.6335 0.6135 0.0924 0.071 Uiso 1 1 calc R A .
C34 C 0.688(2) 0.4892(8) 0.0927(4) 0.047(4) Uani 1 1 d . A .
H34 H 0.7369 0.4851 0.1178 0.056 Uiso 1 1 calc R . .
C35 C 0.6753(18) 0.4204(8) 0.0685(4) 0.038(3) Uani 1 1 d . . .
H35 H 0.7184 0.3689 0.0780 0.045 Uiso 1 1 calc R A .
C36 C 0.5453(15) 0.4976(7) 0.0196(3) 0.028(2) Uani 1 1 d . . .
C37 C 0.186(4) 0.6273(13) 0.1507(8) 0.104(9) Uani 1 1 d . . .
H37A H 0.0832 0.6500 0.1608 0.125 Uiso 1 1 calc R . .
H37B H 0.1525 0.5960 0.1278 0.125 Uiso 1 1 calc R . .
H37C H 0.2631 0.6726 0.1449 0.125 Uiso 1 1 calc R . .
C38 C 0.273(3) 0.5740(17) 0.1779(8) 0.081(6) Uani 1 1 d . . .
O1A O 0.550(3) 0.8447(12) 0.0176(7) 0.056(6) Uani 0.535(14) 1 d PD A 1
N15A N 0.707(2) 0.8098(13) 0.0180(5) 0.14(2) Uani 0.535(14) 1 d PD A 1
O2A O 0.7224(15) 0.7310(7) 0.0249(3) 0.010(3) Uani 0.535(14) 1 d PD A 1
O3A O 0.834(4) 0.8632(18) 0.0110(15) 0.122(19) Uani 0.535(14) 1 d PD A 1
O2B O 0.677(2) 0.9803(19) -0.0173(8) 0.069(9) Uani 0.465(14) 1 d PD A 2
O1B O 0.940(9) 1.020(3) 0.0046(18) 0.28(6) Uani 0.465(14) 1 d PD . 2
N15B N 0.829(3) 0.9565(17) -0.0016(6) 0.053(8) Uani 0.465(14) 1 d PD . 2
O3W O 0.442(3) 0.8634(18) 0.0071(9) 0.063(8) Uani 0.465(14) 1 d P A 2
O3B O 0.883(5) 0.881(2) 0.0084(17) 0.12(2) Uani 0.465(14) 1 d PD A 2
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'
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'
N N 0.0061 0.0033 '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
O2W Sm1 O1W 74.8(6) . .
O2W Sm1 O1A 79.2(6) . .
O1W Sm1 O1A 149.4(7) . .
O2W Sm1 O3W 64.4(6) . .
O1W Sm1 O3W 139.3(6) . .
O1A Sm1 O3W 21.7(6) . .
O2W Sm1 N5 68.5(4) . .
O1W Sm1 N5 82.3(5) . .
O1A Sm1 N5 73.2(6) . .
O3W Sm1 N5 83.4(8) . .
O2W Sm1 N1 69.2(4) . .
O1W Sm1 N1 76.8(4) . .
O1A Sm1 N1 108.7(6) . .
O3W Sm1 N1 88.1(7) . .
N5 Sm1 N1 136.4(4) . .
O2W Sm1 O2A 124.4(4) . .
O1W Sm1 O2A 135.1(4) . .
O1A Sm1 O2A 52.9(5) . .
O3W Sm1 O2A 74.0(6) . .
N5 Sm1 O2A 71.6(4) . .
N1 Sm1 O2A 145.5(4) . .
O2W Sm1 N3 122.2(5) . 1_655
O1W Sm1 N3 141.1(5) . 1_655
O1A Sm1 N3 67.7(6) . 1_655
O3W Sm1 N3 68.2(7) . 1_655
N5 Sm1 N3 135.3(4) . 1_655
N1 Sm1 N3 78.1(4) . 1_655
O2A Sm1 N3 67.9(4) . 1_655
O2W Sm1 N14 139.0(4) . 3_665
O1W Sm1 N14 77.3(5) . 3_665
O1A Sm1 N14 133.3(6) . 3_665
O3W Sm1 N14 135.4(7) . 3_665
N5 Sm1 N14 135.9(3) . 3_665
N1 Sm1 N14 75.6(3) . 3_665
O2A Sm1 N14 96.6(4) . 3_665
N3 Sm1 N14 68.0(3) 1_655 3_665
O2W Sm1 N13 131.9(5) . .
O1W Sm1 N13 69.4(4) . .
O1A Sm1 N13 120.1(6) . .
O3W Sm1 N13 141.7(7) . .
N5 Sm1 N13 75.7(4) . .
N1 Sm1 N13 128.9(4) . .
O2A Sm1 N13 69.1(4) . .
N3 Sm1 N13 105.8(4) 1_655 .
N14 Sm1 N13 60.6(3) 3_665 .
O2W Sm1 N15A 104.4(5) . .
O1W Sm1 N15A 154.5(5) . .
O1A Sm1 N15A 27.1(4) . .
O3W Sm1 N15A 47.8(6) . .
N5 Sm1 N15A 74.0(5) . .
N1 Sm1 N15A 127.5(5) . .
O2A Sm1 N15A 26.3(4) . .
N3 Sm1 N15A 61.3(4) 1_655 .
N14 Sm1 N15A 113.6(4) 3_665 .
N13 Sm1 N15A 95.2(5) . .
C1 Fe1 C4 86.7(5) . .
C1 Fe1 C3 92.8(5) . .
C4 Fe1 C3 175.6(5) . .
C1 Fe1 C2 86.6(6) . .
C4 Fe1 C2 88.4(6) . .
C3 Fe1 C2 87.2(6) . .
C1 Fe1 N9 95.0(5) . .
C4 Fe1 N9 92.8(5) . .
C3 Fe1 N9 91.7(5) . .
C2 Fe1 N9 178.1(5) . .
C1 Fe1 N10 173.2(5) . .
C4 Fe1 N10 87.2(5) . .
C3 Fe1 N10 93.4(5) . .
C2 Fe1 N10 96.5(6) . .
N9 Fe1 N10 82.1(5) . .
C5 Fe2 C7 87.9(6) . .
C5 Fe2 C6 86.7(6) . .
C7 Fe2 C6 89.9(7) . .
C5 Fe2 C8 87.5(6) . .
C7 Fe2 C8 175.2(6) . .
C6 Fe2 C8 91.1(7) . .
C5 Fe2 N11 178.0(5) . .
C7 Fe2 N11 93.7(6) . .
C6 Fe2 N11 94.5(6) . .
C8 Fe2 N11 90.9(6) . .
C5 Fe2 N12 96.6(5) . .
C7 Fe2 N12 88.0(6) . .
C6 Fe2 N12 176.0(6) . .
C8 Fe2 N12 91.3(5) . .
N11 Fe2 N12 82.2(4) . .
C1 N1 Sm1 171.3(10) . .
C3 N3 Sm1 151.1(11) . 1_455
C5 N5 Sm1 158.7(12) . .
C9 N9 C13 117.0(12) . .
C9 N9 Fe1 129.9(9) . .
C13 N9 Fe1 113.0(9) . .
C18 N10 C14 120.4(13) . .
C18 N10 Fe1 128.8(11) . .
C14 N10 Fe1 110.4(8) . .
C21 N11 C25 117.8(12) . .
C21 N11 Fe2 129.9(11) . .
C25 N11 Fe2 112.3(8) . .
C30 N12 C26 121.0(12) . .
C30 N12 Fe2 128.1(10) . .
C26 N12 Fe2 110.9(8) . .
C36 N13 C33 117.5(11) . .
C36 N13 Sm1 121.7(8) . .
C33 N13 Sm1 120.8(8) . .
C36 N14 C35 116.6(10) . .
C36 N14 Sm1 122.3(8) . 3_665
C35 N14 Sm1 120.9(8) . 3_665
N1 C1 Fe1 172.6(12) . .
N2 C2 Fe1 175.3(16) . .
N3 C3 Fe1 175.8(12) . .
N4 C4 Fe1 178.0(13) . .
N5 C5 Fe2 176.7(14) . .
N6 C6 Fe2 175.1(18) . .
N7 C7 Fe2 174.8(17) . .
N8 C8 Fe2 178.3(16) . .
N9 C9 C10 123.8(14) . .
N9 C9 H9 118.1 . .
C10 C9 H9 118.1 . .
C11 C10 C9 119.9(15) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 119.3(13) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C13 C12 C11 117.6(13) . .
C13 C12 C20 114.4(16) . .
C11 C12 C20 127.9(15) . .
N9 C13 C14 116.7(12) . .
N9 C13 C12 122.2(13) . .
C14 C13 C12 121.1(13) . .
N10 C14 C13 117.4(12) . .
N10 C14 C15 119.8(13) . .
C13 C14 C15 122.8(13) . .
C16 C15 C14 118.7(16) . .
C16 C15 C19 125.2(16) . .
C14 C15 C19 116.0(15) . .
C15 C16 C17 122.2(16) . .
C15 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
C16 C17 C18 118.5(15) . .
C16 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
N10 C18 C17 120.4(16) . .
N10 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C20 C19 C15 120.4(15) . .
C20 C19 H19 119.8 . .
C15 C19 H19 119.8 . .
C19 C20 C12 125.1(17) . .
C19 C20 H20 117.5 . .
C12 C20 H20 117.5 . .
N11 C21 C22 122.6(16) . .
N11 C21 H21 118.7 . .
C22 C21 H21 118.7 . .
C23 C22 C21 120.9(15) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C22 C23 C24 119.1(14) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C23 C24 C32 126.1(15) . .
C23 C24 C25 116.5(14) . .
C32 C24 C25 117.3(15) . .
N11 C25 C26 116.3(11) . .
N11 C25 C24 123.0(12) . .
C26 C25 C24 120.7(13) . .
N12 C26 C27 120.6(12) . .
N12 C26 C25 118.2(12) . .
C27 C26 C25 121.1(13) . .
C26 C27 C28 118.3(14) . .
C26 C27 C31 117.3(14) . .
C28 C27 C31 124.4(14) . .
C29 C28 C27 120.4(14) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 119.0(14) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
N12 C30 C29 120.7(14) . .
N12 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C32 C31 C27 121.2(15) . .
C32 C31 H31 119.4 . .
C27 C31 H31 119.4 . .
C31 C32 C24 122.2(15) . .
C31 C32 H32 118.9 . .
C24 C32 H32 118.9 . .
N13 C33 C34 120.7(13) . .
N13 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C35 C34 C33 116.6(12) . .
C35 C34 H34 121.7 . .
C33 C34 H34 121.7 . .
N14 C35 C34 123.6(11) . .
N14 C35 H35 118.2 . .
C34 C35 H35 118.2 . .
N14 C36 N13 124.9(11) . .
N14 C36 C36 118.2(12) . 3_665
N13 C36 C36 116.6(12) . 3_665
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N16 C38 C37 175(3) . .
N15A O1A Sm1 95.3(12) . .
O2A N15A O1A 118.7(17) . .
O2A N15A O3A 127(2) . .
O1A N15A O3A 114(2) . .
O2A N15A Sm1 62.7(9) . .
O1A N15A Sm1 57.6(10) . .
O3A N15A Sm1 164.4(14) . .
N15A O2A Sm1 91.0(10) . .
O1B O1B N15B 92(3) 3_775 .
O1B O1B N15B 47(3) 3_775 3_775
N15B O1B N15B 139(4) . 3_775
O2B N15B O3B 129(3) . .
O2B N15B O1B 112(4) . .
O3B N15B O1B 119(4) . .
O2B N15B O1B 139(3) . 3_775
O3B N15B O1B 85(3) . 3_775
O1B N15B O1B 41(4) . 3_775
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2W 2.443(12) .
Sm1 O1W 2.444(11) .
Sm1 O1A 2.443(19) .
Sm1 O3W 2.46(3) .
Sm1 N5 2.517(11) .
Sm1 N1 2.522(10) .
Sm1 O2A 2.562(11) .
Sm1 N3 2.586(13) 1_655
Sm1 N14 2.681(10) 3_665
Sm1 N13 2.695(10) .
Sm1 N15A 2.882(18) .
Fe1 C1 1.911(13) .
Fe1 C4 1.955(14) .
Fe1 C3 1.964(13) .
Fe1 C2 1.954(15) .
Fe1 N9 1.981(12) .
Fe1 N10 2.009(11) .
Fe2 C5 1.886(14) .
Fe2 C7 1.941(17) .
Fe2 C6 1.959(17) .
Fe2 C8 1.967(16) .
Fe2 N11 1.997(10) .
Fe2 N12 2.036(10) .
N1 C1 1.142(16) .
N2 C2 1.148(19) .
N3 C3 1.121(16) .
N3 Sm1 2.586(13) 1_455
N4 C4 1.132(18) .
N5 C5 1.140(17) .
N6 C6 1.12(2) .
N7 C7 1.14(2) .
N8 C8 1.131(19) .
N9 C9 1.336(19) .
N9 C13 1.363(16) .
N10 C18 1.322(19) .
N10 C14 1.393(18) .
N11 C21 1.315(18) .
N11 C25 1.386(16) .
N12 C30 1.310(16) .
N12 C26 1.361(17) .
N13 C36 1.353(15) .
N13 C33 1.362(17) .
N14 C36 1.319(14) .
N14 C35 1.341(15) .
N14 Sm1 2.681(10) 3_665
N16 C38 1.10(3) .
C9 C10 1.40(2) .
C9 H9 0.9300 .
C10 C11 1.33(2) .
C10 H10 0.9300 .
C11 C12 1.42(2) .
C11 H11 0.9300 .
C12 C13 1.412(19) .
C12 C20 1.46(2) .
C13 C14 1.37(2) .
C14 C15 1.420(18) .
C15 C16 1.34(3) .
C15 C19 1.44(3) .
C16 C17 1.37(3) .
C16 H16 0.9300 .
C17 C18 1.43(2) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.30(3) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.40(2) .
C21 H21 0.9300 .
C22 C23 1.37(3) .
C22 H22 0.9300 .
C23 C24 1.41(2) .
C23 H23 0.9300 .
C24 C32 1.42(2) .
C24 C25 1.421(18) .
C25 C26 1.395(17) .
C26 C27 1.409(18) .
C27 C28 1.38(2) .
C27 C31 1.44(2) .
C28 C29 1.36(2) .
C28 H28 0.9300 .
C29 C30 1.43(2) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.35(3) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.382(19) .
C33 H33 0.9300 .
C34 C35 1.377(19) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C36 1.48(2) 3_665
C37 C38 1.40(3) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
O1A N15A 1.318(18) .
N15A O2A 1.275(18) .
N15A O3A 1.323(17) .
O2B N15B 1.300(18) .
O1B O1B 1.19(13) 3_775
O1B N15B 1.32(2) .
O1B N15B 1.81(7) 3_775
N15B O3B 1.31(2) .
N15B O1B 1.81(7) 3_775
