#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:38:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179120 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/82/4308243.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_4308243
loop_
_publ_author_name
'Yao-Feng Yuan'
'Thomas Cardinaels'
'Kyra Lunstroot'
'Kristof Van Hecke'
'Luc Van Meervelt'
'Christiane Görller-Walrand'
'Koen Binnemans'
'Peter Nockemann'
_publ_contact_author_address
;Katholieke Universiteit Leuven,
Department of Chemistry,
Celestijnenlaan 200F,
B-3001 Leuven,
Belgium
;
_publ_contact_author_email       peter.nockemann@chem.kuleuven.be
_publ_contact_author_fax         +3216327992
_publ_contact_author_name        'Peter Nockemann'
_publ_contact_author_phone       +3216327383
_publ_section_title
;
Rare-Earth Complexes of Ferrocene-Containing Ligands: Visible-Light
Excitable Luminescent Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5302
_journal_page_last               5309
_journal_paper_doi               10.1021/ic070303v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C60 H36 F9 Fe2 N2 Nd O6 S3'
_chemical_formula_sum            'C60 H36 F9 Fe2 N2 Nd O6 S3'
_chemical_formula_weight         1404.06
_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                119.1470(10)
_cell_angle_beta                 114.0410(10)
_cell_angle_gamma                90.2890(10)
_cell_formula_units_Z            2
_cell_length_a                   14.5049(2)
_cell_length_b                   15.6998(2)
_cell_length_c                   15.9769(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2805.96(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27075
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    12.814
_exptl_absorpt_correction_T_max  0.278
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         9536
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0763P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                8522
_reflns_number_total             9536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070303v-file004.cif
_cod_data_source_block           wg96
_cod_database_code               4308243
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
C1 C 0.0230(3) 0.2734(3) 0.2860(3) 0.0144(7) Uani 1 1 d . . .
C2 C -0.0280(3) 0.2619(3) 0.1829(3) 0.0179(8) Uani 1 1 d . . .
C3 C 0.0041(3) 0.2023(3) 0.1061(3) 0.0190(8) Uani 1 1 d . . .
H3 H -0.0280 0.1933 0.0363 0.023 Uiso 1 1 calc R . .
C4 C 0.0829(3) 0.1565(3) 0.1322(3) 0.0188(8) Uani 1 1 d . . .
C5 C 0.1312(3) 0.1744(3) 0.2381(3) 0.0175(7) Uani 1 1 d . . .
H5 H 0.1866 0.1443 0.2566 0.021 Uiso 1 1 calc R . .
C6 C -0.0003(3) 0.3791(3) 0.5316(3) 0.0173(7) Uani 1 1 d . . .
H6 H 0.0328 0.3827 0.5986 0.021 Uiso 1 1 calc R . .
C7 C -0.0882(3) 0.4202(3) 0.5100(3) 0.0169(7) Uani 1 1 d . . .
C8 C -0.1356(3) 0.4161(3) 0.4140(3) 0.0165(7) Uani 1 1 d . . .
H8 H -0.1930 0.4449 0.3991 0.020 Uiso 1 1 calc R . .
C9 C -0.0987(3) 0.3691(3) 0.3373(3) 0.0157(7) Uani 1 1 d . . .
C10 C -0.0121(3) 0.3282(3) 0.3649(3) 0.0134(7) Uani 1 1 d . . .
C11 C -0.1447(3) 0.3618(3) 0.2355(3) 0.0199(8) Uani 1 1 d . . .
H11 H -0.1997 0.3930 0.2194 0.024 Uiso 1 1 calc R . .
C12 C -0.1108(3) 0.3110(3) 0.1617(3) 0.0206(8) Uani 1 1 d . . .
H12 H -0.1421 0.3075 0.0947 0.025 Uiso 1 1 calc R . .
C13 C 0.1180(3) 0.0907(3) 0.0571(3) 0.0205(8) Uani 1 1 d . . .
C14 C 0.1492(3) 0.0338(3) -0.0025(3) 0.0197(8) Uani 1 1 d . . .
C15 C 0.1877(3) -0.0317(3) -0.0724(3) 0.0171(7) Uani 1 1 d . . .
C16 C 0.1505(3) -0.0633(3) -0.1835(3) 0.0182(8) Uani 1 1 d . . .
H16 H 0.0940 -0.0463 -0.2242 0.022 Uiso 1 1 calc R . .
C17 C 0.2134(3) -0.1247(3) -0.2226(3) 0.0211(8) Uani 1 1 d . . .
H17 H 0.2058 -0.1563 -0.2939 0.025 Uiso 1 1 calc R . .
C18 C 0.2897(3) -0.1304(3) -0.1357(4) 0.0218(8) Uani 1 1 d . . .
H18 H 0.3420 -0.1661 -0.1392 0.026 Uiso 1 1 calc R . .
C19 C 0.2747(3) -0.0738(3) -0.0433(4) 0.0208(8) Uani 1 1 d . . .
H19 H 0.3148 -0.0652 0.0256 0.025 Uiso 1 1 calc R . .
C20 C 0.4327(3) 0.1317(3) 0.0365(4) 0.0232(8) Uani 1 1 d . . .
H20 H 0.4738 0.1392 0.1047 0.028 Uiso 1 1 calc R . .
C21 C 0.3444(3) 0.1704(3) 0.0087(4) 0.0252(9) Uani 1 1 d . . .
H21 H 0.3160 0.2083 0.0555 0.030 Uiso 1 1 calc R . .
C22 C 0.3058(3) 0.1435(3) -0.0996(4) 0.0273(9) Uani 1 1 d . . .
H22 H 0.2472 0.1602 -0.1381 0.033 Uiso 1 1 calc R . .
C23 C 0.3699(3) 0.0865(4) -0.1419(4) 0.0261(9) Uani 1 1 d . . .
H23 H 0.3617 0.0585 -0.2130 0.031 Uiso 1 1 calc R . .
C24 C 0.4487(3) 0.0796(3) -0.0564(4) 0.0237(8) Uani 1 1 d . . .
H24 H 0.5024 0.0461 -0.0610 0.028 Uiso 1 1 calc R . .
C25 C -0.1200(3) 0.4666(3) 0.5937(3) 0.0187(8) Uani 1 1 d . . .
C26 C -0.1361(3) 0.5053(3) 0.6703(3) 0.0182(8) Uani 1 1 d . . .
C27 C -0.1478(3) 0.5520(3) 0.7651(4) 0.0210(8) Uani 1 1 d . . .
C28 C -0.0693(3) 0.5731(4) 0.8691(4) 0.0294(10) Uani 1 1 d . . .
H28 H -0.0020 0.5608 0.8848 0.035 Uiso 1 1 calc R . .
C29 C -0.1098(4) 0.6156(4) 0.9443(4) 0.0325(10) Uani 1 1 d . . .
H29 H -0.0745 0.6369 1.0187 0.039 Uiso 1 1 calc R . .
C30 C -0.2127(4) 0.6201(4) 0.8874(4) 0.0318(10) Uani 1 1 d . . .
H30 H -0.2583 0.6448 0.9177 0.038 Uiso 1 1 calc R . .
C31 C -0.2364(3) 0.5818(3) 0.7784(4) 0.0233(8) Uani 1 1 d . . .
H31 H -0.3002 0.5768 0.7235 0.028 Uiso 1 1 calc R . .
C32 C -0.2499(6) 0.3272(4) 0.6953(6) 0.0530(17) Uani 1 1 d . . .
H32 H -0.2547 0.3021 0.6259 0.064 Uiso 1 1 calc R . .
C33 C -0.1621(6) 0.3430(5) 0.7870(7) 0.0572(18) Uani 1 1 d . . .
H33 H -0.0973 0.3294 0.7904 0.069 Uiso 1 1 calc R . .
C34 C -0.1866(5) 0.3833(5) 0.8748(6) 0.0473(14) Uani 1 1 d . . .
H34 H -0.1412 0.4023 0.9473 0.057 Uiso 1 1 calc R . .
C35 C -0.2903(4) 0.3894(4) 0.8340(5) 0.0365(11) Uani 1 1 d . . .
H35 H -0.3279 0.4131 0.8741 0.044 Uiso 1 1 calc R . .
C36 C -0.3294(5) 0.3543(4) 0.7230(5) 0.0430(13) Uani 1 1 d . . .
H36 H -0.3979 0.3500 0.6755 0.052 Uiso 1 1 calc R . .
C37 C -0.0918(3) 0.0538(3) 0.4352(3) 0.0213(8) Uani 1 1 d . . .
C38 C -0.1623(3) -0.0393(3) 0.3909(3) 0.0182(7) Uani 1 1 d U . .
H38 H -0.1579 -0.1052 0.3462 0.022 Uiso 1 1 calc R . .
C39 C -0.2414(3) -0.0145(4) 0.4266(4) 0.0265(9) Uani 1 1 d . . .
H39 H -0.2964 -0.0644 0.4072 0.032 Uiso 1 1 calc R . .
C40 C -0.2301(3) 0.0850(4) 0.4894(4) 0.0275(9) Uani 1 1 d . . .
H40 H -0.2766 0.1117 0.5177 0.033 Uiso 1 1 calc R . .
C41 C 0.0013(3) 0.0710(3) 0.4241(3) 0.0205(8) Uani 1 1 d . . .
C42 C 0.0253(3) -0.0098(3) 0.3511(3) 0.0222(8) Uani 1 1 d . . .
H42 H -0.0188 -0.0759 0.3097 0.027 Uiso 1 1 calc R . .
C43 C 0.1116(3) 0.0052(3) 0.3386(3) 0.0223(8) Uani 1 1 d . . .
C44 C 0.1294(4) -0.0842(3) 0.2525(4) 0.0284(9) Uani 1 1 d . . .
C45 C 0.4842(3) 0.2806(4) 0.4369(4) 0.0259(9) Uani 1 1 d . . .
C46 C 0.5800(4) 0.3300(5) 0.4572(5) 0.0383(12) Uani 1 1 d . . .
H46 H 0.6125 0.4001 0.5061 0.046 Uiso 1 1 calc R . .
C47 C 0.6204(4) 0.2563(5) 0.3915(5) 0.0401(12) Uani 1 1 d . . .
H47 H 0.6846 0.2733 0.3937 0.048 Uiso 1 1 calc R . .
C48 C 0.5586(4) 0.1620(5) 0.3273(5) 0.0400(12) Uani 1 1 d . . .
H48 H 0.5742 0.1060 0.2792 0.048 Uiso 1 1 calc R . .
C49 C 0.4165(3) 0.3220(4) 0.4864(4) 0.0245(9) Uani 1 1 d . . .
C50 C 0.4507(3) 0.4245(4) 0.5738(4) 0.0317(10) Uani 1 1 d . . .
H50 H 0.5155 0.4642 0.5964 0.038 Uiso 1 1 calc R . .
C51 C 0.3939(3) 0.4682(4) 0.6267(4) 0.0271(9) Uani 1 1 d . . .
C52 C 0.4476(3) 0.5738(4) 0.7324(4) 0.0369(12) Uani 1 1 d . . .
C53 C 0.4741(3) 0.2468(3) 0.7925(4) 0.0235(9) Uani 1 1 d . . .
C54 C 0.5334(3) 0.2791(3) 0.9069(4) 0.0245(9) Uani 1 1 d U . .
H54 H 0.5208 0.3249 0.9650 0.029 Uiso 1 1 calc R . .
C55 C 0.6166(3) 0.2259(4) 0.9130(5) 0.0375(12) Uani 1 1 d . . .
H55 H 0.6658 0.2337 0.9793 0.045 Uiso 1 1 calc R . .
C56 C 0.6188(4) 0.1657(4) 0.8192(5) 0.0384(12) Uani 1 1 d . . .
H56 H 0.6690 0.1276 0.8135 0.046 Uiso 1 1 calc R . .
C57 C 0.3797(3) 0.2739(3) 0.7420(3) 0.0198(8) Uani 1 1 d . . .
C58 C 0.3306(3) 0.3260(4) 0.8059(4) 0.0262(9) Uani 1 1 d . . .
H58 H 0.3600 0.3412 0.8782 0.031 Uiso 1 1 calc R . .
C59 C 0.2413(3) 0.3556(3) 0.7669(4) 0.0233(8) Uani 1 1 d . . .
C60 C 0.1929(4) 0.4073(5) 0.8425(5) 0.0421(13) Uani 1 1 d . . .
F1 F 0.1324(3) -0.0648(3) 0.1805(3) 0.0497(8) Uani 1 1 d . . .
F2 F 0.2203(2) -0.1035(2) 0.2958(3) 0.0361(6) Uani 1 1 d . . .
F3 F 0.0552(3) -0.1698(2) 0.1957(3) 0.0459(8) Uani 1 1 d . . .
F4 F 0.4819(3) 0.5654(3) 0.8178(3) 0.0630(10) Uani 1 1 d . . .
F5 F 0.3827(2) 0.6334(2) 0.7402(3) 0.0479(8) Uani 1 1 d . . .
F6 F 0.5301(2) 0.6229(2) 0.7415(3) 0.0568(10) Uani 1 1 d . . .
F9 F 0.2330(4) 0.4059(4) 0.9307(3) 0.0638(12) Uani 1 1 d . . .
F7 F 0.0937(4) 0.3658(10) 0.7928(5) 0.187(6) Uani 1 1 d . . .
F8 F 0.2004(8) 0.5007(6) 0.8732(7) 0.146(4) Uani 1 1 d . . .
Fe1 Fe 0.30281(4) 0.01753(4) -0.09185(5) 0.01469(14) Uani 1 1 d . . .
Fe2 Fe -0.20074(4) 0.47494(5) 0.81604(5) 0.01853(15) Uani 1 1 d . . .
N1 N 0.1029(2) 0.2311(3) 0.3126(3) 0.0164(6) Uani 1 1 d . . .
N2 N 0.0369(2) 0.3364(2) 0.4623(3) 0.0166(6) Uani 1 1 d . . .
Nd1 Nd 0.201776(14) 0.261231(15) 0.508669(16) 0.01545(10) Uani 1 1 d . . .
O1 O 0.0549(2) 0.1613(2) 0.4819(3) 0.0246(6) Uani 1 1 d . . .
O2 O 0.1817(2) 0.0856(2) 0.3886(2) 0.0233(6) Uani 1 1 d . . .
O3 O 0.3335(2) 0.2629(2) 0.4523(2) 0.0222(6) Uani 1 1 d . . .
O4 O 0.3031(2) 0.4328(2) 0.6048(3) 0.0239(6) Uani 1 1 d . . .
O5 O 0.3457(2) 0.2471(2) 0.6443(2) 0.0213(6) Uani 1 1 d . . .
O6 O 0.1915(2) 0.3467(3) 0.6761(2) 0.0255(6) Uani 1 1 d . . .
S1 S -0.12479(8) 0.15814(8) 0.51313(10) 0.0299(2) Uani 1 1 d . . .
S3 S 0.52351(9) 0.16388(10) 0.71174(11) 0.0360(3) Uani 1 1 d . . .
S2 S 0.44898(10) 0.15350(10) 0.34137(11) 0.0434(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
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
C47 C48 S2 112.9(4) . . ?
C47 C48 H48 123.5 . . ?
S2 C48 H48 123.5 . . ?
C48 C47 C46 113.8(4) . . ?
C48 C47 H47 123.1 . . ?
C46 C47 H47 123.1 . . ?
C45 C46 C47 109.2(5) . . ?
C45 C46 H46 125.4 . . ?
C47 C46 H46 125.4 . . ?
N2 C6 C7 122.6(4) . . ?
N2 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 118.9(4) . . ?
C8 C7 C25 124.0(4) . . ?
C6 C7 C25 117.0(4) . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 117.2(4) . . ?
C8 C9 C11 122.7(3) . . ?
C10 C9 C11 120.0(4) . . ?
N2 C10 C9 122.4(3) . . ?
N2 C10 C1 118.6(3) . . ?
C9 C10 C1 118.9(3) . . ?
N1 C1 C2 122.3(4) . . ?
N1 C1 C10 117.8(3) . . ?
C2 C1 C10 119.9(3) . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 C12 123.2(4) . . ?
C1 C2 C12 118.9(4) . . ?
C11 C12 C2 121.2(4) . . ?
C11 C12 H12 119.4 . . ?
C2 C12 H12 119.4 . . ?
C12 C11 C9 120.7(4) . . ?
C12 C11 H11 119.6 . . ?
C9 C11 H11 119.6 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 C13 123.5(4) . . ?
C5 C4 C13 117.9(4) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
N1 C5 C4 123.0(4) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C14 C13 C4 176.8(4) . . ?
C13 C14 C15 178.7(4) . . ?
C26 C25 C7 173.0(4) . . ?
C25 C26 C27 176.1(4) . . ?
C26 C27 C31 129.2(4) . . ?
C26 C27 C28 124.0(4) . . ?
C31 C27 C28 106.8(4) . . ?
C26 C27 Fe2 124.0(3) . . ?
C31 C27 Fe2 69.6(2) . . ?
C28 C27 Fe2 68.6(2) . . ?
C14 C15 C16 126.0(4) . . ?
C14 C15 C19 126.4(4) . . ?
C16 C15 C19 107.5(3) . . ?
C14 C15 Fe1 123.4(3) . . ?
C16 C15 Fe1 69.7(2) . . ?
C19 C15 Fe1 69.6(2) . . ?
C39 C40 S1 113.5(4) . . ?
C39 C40 H40 123.2 . . ?
S1 C40 H40 123.2 . . ?
C40 C39 C38 114.4(4) . . ?
C40 C39 H39 122.8 . . ?
C38 C39 H39 122.8 . . ?
C37 C38 C39 107.9(4) . . ?
C37 C38 H38 126.1 . . ?
C39 C38 H38 126.1 . . ?
C38 C37 C41 129.9(4) . . ?
C38 C37 S1 112.5(3) . . ?
C41 C37 S1 117.7(3) . . ?
O1 C41 C42 123.8(4) . . ?
O1 C41 C37 115.7(4) . . ?
C42 C41 C37 120.5(4) . . ?
C43 C42 C41 121.2(4) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
O2 C43 C42 129.2(4) . . ?
O2 C43 C44 112.0(4) . . ?
C42 C43 C44 118.8(4) . . ?
F2 C44 F3 107.0(4) . . ?
F2 C44 F1 106.3(4) . . ?
F3 C44 F1 106.7(4) . . ?
F2 C44 C43 111.9(4) . . ?
F3 C44 C43 113.7(4) . . ?
F1 C44 C43 110.9(4) . . ?
C54 C53 C57 127.7(4) . . ?
C54 C53 S3 113.2(3) . . ?
C57 C53 S3 119.0(3) . . ?
C53 C54 C55 105.7(4) . . ?
C53 C54 H54 127.2 . . ?
C55 C54 H54 127.2 . . ?
C56 C55 C54 115.8(4) . . ?
C56 C55 H55 122.1 . . ?
C54 C55 H55 122.1 . . ?
C55 C56 S3 113.8(4) . . ?
C55 C56 H56 123.1 . . ?
S3 C56 H56 123.1 . . ?
O5 C57 C58 124.2(4) . . ?
O5 C57 C53 118.5(4) . . ?
C58 C57 C53 117.3(4) . . ?
C59 C58 C57 122.4(4) . . ?
C59 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
O6 C59 C58 129.6(4) . . ?
O6 C59 C60 113.1(4) . . ?
C58 C59 C60 117.3(4) . . ?
F8 C60 F7 105.4(8) . . ?
F8 C60 F9 106.0(6) . . ?
F7 C60 F9 106.8(7) . . ?
F8 C60 C59 112.1(5) . . ?
F7 C60 C59 110.8(5) . . ?
F9 C60 C59 115.2(4) . . ?
F4 C52 F5 107.8(5) . . ?
F4 C52 F6 106.7(4) . . ?
F5 C52 F6 106.6(5) . . ?
F4 C52 C51 110.0(5) . . ?
F5 C52 C51 112.0(4) . . ?
F6 C52 C51 113.4(4) . . ?
O4 C51 C50 129.2(4) . . ?
O4 C51 C52 113.2(4) . . ?
C50 C51 C52 117.5(4) . . ?
C51 C50 C49 122.6(4) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
O3 C49 C50 123.6(4) . . ?
O3 C49 C45 117.5(4) . . ?
C50 C49 C45 118.8(4) . . ?
C46 C45 C49 129.5(5) . . ?
C46 C45 S2 111.9(4) . . ?
C49 C45 S2 118.5(3) . . ?
C30 C31 C27 108.3(4) . . ?
C30 C31 Fe2 69.5(3) . . ?
C27 C31 Fe2 69.4(2) . . ?
C30 C31 H31 125.9 . . ?
C27 C31 H31 125.9 . . ?
Fe2 C31 H31 126.8 . . ?
C31 C30 C29 109.1(4) . . ?
C31 C30 Fe2 70.0(3) . . ?
C29 C30 Fe2 69.8(3) . . ?
C31 C30 H30 125.5 . . ?
C29 C30 H30 125.5 . . ?
Fe2 C30 H30 126.4 . . ?
C18 C19 C15 107.8(4) . . ?
C18 C19 Fe1 70.3(2) . . ?
C15 C19 Fe1 68.9(2) . . ?
C18 C19 H19 126.1 . . ?
C15 C19 H19 126.1 . . ?
Fe1 C19 H19 126.2 . . ?
C19 C18 C17 108.7(4) . . ?
C19 C18 Fe1 69.2(2) . . ?
C17 C18 Fe1 70.1(2) . . ?
C19 C18 H18 125.6 . . ?
C17 C18 H18 125.6 . . ?
Fe1 C18 H18 126.6 . . ?
C18 C17 C16 107.9(4) . . ?
C18 C17 Fe1 69.5(2) . . ?
C16 C17 Fe1 68.8(2) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
Fe1 C17 H17 127.3 . . ?
C17 C16 C15 108.0(3) . . ?
C17 C16 Fe1 70.5(2) . . ?
C15 C16 Fe1 69.1(2) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
Fe1 C16 H16 126.0 . . ?
C22 C21 C20 108.8(4) . . ?
C22 C21 Fe1 70.0(3) . . ?
C20 C21 Fe1 70.2(2) . . ?
C22 C21 H21 125.6 . . ?
C20 C21 H21 125.6 . . ?
Fe1 C21 H21 125.7 . . ?
C22 C23 C24 107.0(4) . . ?
C22 C23 Fe1 69.0(2) . . ?
C24 C23 Fe1 69.5(2) . . ?
C22 C23 H23 126.5 . . ?
C24 C23 H23 126.5 . . ?
Fe1 C23 H23 126.5 . . ?
C20 C24 C23 108.4(4) . . ?
C20 C24 Fe1 69.6(2) . . ?
C23 C24 Fe1 69.7(2) . . ?
C20 C24 H24 125.8 . . ?
C23 C24 H24 125.8 . . ?
Fe1 C24 H24 126.4 . . ?
C21 C20 C24 107.6(4) . . ?
C21 C20 Fe1 69.1(2) . . ?
C24 C20 Fe1 69.8(2) . . ?
C21 C20 H20 126.2 . . ?
C24 C20 H20 126.2 . . ?
Fe1 C20 H20 126.5 . . ?
C34 C35 C36 108.4(5) . . ?
C34 C35 Fe2 69.3(3) . . ?
C36 C35 Fe2 70.0(3) . . ?
C34 C35 H35 125.8 . . ?
C36 C35 H35 125.8 . . ?
Fe2 C35 H35 126.5 . . ?
C32 C36 C35 108.1(6) . . ?
C32 C36 Fe2 68.9(3) . . ?
C35 C36 Fe2 69.9(3) . . ?
C32 C36 H36 126.0 . . ?
C35 C36 H36 126.0 . . ?
Fe2 C36 H36 126.8 . . ?
C35 C34 C33 107.0(6) . . ?
C35 C34 Fe2 70.7(3) . . ?
C33 C34 Fe2 69.0(3) . . ?
C35 C34 H34 126.5 . . ?
C33 C34 H34 126.5 . . ?
Fe2 C34 H34 125.4 . . ?
C36 C32 C33 108.4(6) . . ?
C36 C32 Fe2 71.2(3) . . ?
C33 C32 Fe2 69.8(4) . . ?
C36 C32 H32 125.8 . . ?
C33 C32 H32 125.8 . . ?
Fe2 C32 H32 124.8 . . ?
C32 C33 C34 108.1(5) . . ?
C32 C33 Fe2 69.9(3) . . ?
C34 C33 Fe2 69.9(3) . . ?
C32 C33 H33 126.0 . . ?
C34 C33 H33 126.0 . . ?
Fe2 C33 H33 125.8 . . ?
C30 C29 C28 107.4(4) . . ?
C30 C29 Fe2 69.5(3) . . ?
C28 C29 Fe2 68.9(3) . . ?
C30 C29 H29 126.3 . . ?
C28 C29 H29 126.3 . . ?
Fe2 C29 H29 126.9 . . ?
C29 C28 C27 108.5(4) . . ?
C29 C28 Fe2 70.1(3) . . ?
C27 C28 Fe2 69.8(2) . . ?
C29 C28 H28 125.7 . . ?
C27 C28 H28 125.7 . . ?
Fe2 C28 H28 125.9 . . ?
C21 C22 C23 108.3(4) . . ?
C21 C22 Fe1 69.6(2) . . ?
C23 C22 Fe1 70.0(2) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
Fe1 C22 H22 126.1 . . ?
C28 Fe2 C33 106.0(3) . . ?
C28 Fe2 C32 125.6(2) . . ?
C33 Fe2 C32 40.3(3) . . ?
C28 Fe2 C34 117.8(2) . . ?
C33 Fe2 C34 41.1(3) . . ?
C32 Fe2 C34 68.4(3) . . ?
C28 Fe2 C30 68.7(2) . . ?
C33 Fe2 C30 164.5(3) . . ?
C32 Fe2 C30 154.5(3) . . ?
C34 Fe2 C30 127.3(3) . . ?
C28 Fe2 C27 41.58(18) . . ?
C33 Fe2 C27 117.5(2) . . ?
C32 Fe2 C27 106.6(2) . . ?
C34 Fe2 C27 152.4(2) . . ?
C30 Fe2 C27 68.86(17) . . ?
C28 Fe2 C29 40.98(19) . . ?
C33 Fe2 C29 125.9(3) . . ?
C32 Fe2 C29 163.3(3) . . ?
C34 Fe2 C29 107.1(3) . . ?
C30 Fe2 C29 40.7(2) . . ?
C27 Fe2 C29 69.50(19) . . ?
C28 Fe2 C31 69.07(18) . . ?
C33 Fe2 C31 152.7(3) . . ?
C32 Fe2 C31 119.6(2) . . ?
C34 Fe2 C31 165.2(2) . . ?
C30 Fe2 C31 40.6(2) . . ?
C27 Fe2 C31 40.99(16) . . ?
C29 Fe2 C31 68.8(2) . . ?
C28 Fe2 C35 152.9(2) . . ?
C33 Fe2 C35 67.6(2) . . ?
C32 Fe2 C35 67.5(2) . . ?
C34 Fe2 C35 40.0(2) . . ?
C30 Fe2 C35 110.1(2) . . ?
C27 Fe2 C35 165.2(2) . . ?
C29 Fe2 C35 120.0(2) . . ?
C31 Fe2 C35 128.71(19) . . ?
C28 Fe2 C36 163.7(2) . . ?
C33 Fe2 C36 67.3(3) . . ?
C32 Fe2 C36 39.9(3) . . ?
C34 Fe2 C36 67.6(2) . . ?
C30 Fe2 C36 121.6(2) . . ?
C27 Fe2 C36 126.9(2) . . ?
C29 Fe2 C36 154.9(2) . . ?
C31 Fe2 C36 109.7(2) . . ?
C35 Fe2 C36 40.1(2) . . ?
C15 Fe1 C21 105.17(17) . . ?
C15 Fe1 C16 41.16(17) . . ?
C21 Fe1 C16 121.82(17) . . ?
C15 Fe1 C19 41.48(16) . . ?
C21 Fe1 C19 121.05(19) . . ?
C16 Fe1 C19 69.21(16) . . ?
C15 Fe1 C22 119.72(17) . . ?
C21 Fe1 C22 40.4(2) . . ?
C16 Fe1 C22 106.05(17) . . ?
C19 Fe1 C22 156.29(19) . . ?
C15 Fe1 C20 122.15(17) . . ?
C21 Fe1 C20 40.66(18) . . ?
C16 Fe1 C20 158.54(18) . . ?
C19 Fe1 C20 107.12(17) . . ?
C22 Fe1 C20 68.36(17) . . ?
C15 Fe1 C24 159.77(18) . . ?
C21 Fe1 C24 68.24(18) . . ?
C16 Fe1 C24 158.60(18) . . ?
C19 Fe1 C24 124.20(16) . . ?
C22 Fe1 C24 68.46(17) . . ?
C20 Fe1 C24 40.58(19) . . ?
C15 Fe1 C18 68.82(16) . . ?
C21 Fe1 C18 157.76(19) . . ?
C16 Fe1 C18 68.57(16) . . ?
C19 Fe1 C18 40.43(18) . . ?
C22 Fe1 C18 161.3(2) . . ?
C20 Fe1 C18 123.17(17) . . ?
C24 Fe1 C18 109.63(17) . . ?
C15 Fe1 C23 156.49(17) . . ?
C21 Fe1 C23 68.51(19) . . ?
C16 Fe1 C23 121.56(17) . . ?
C19 Fe1 C23 161.17(17) . . ?
C22 Fe1 C23 40.94(19) . . ?
C20 Fe1 C23 68.67(18) . . ?
C24 Fe1 C23 40.83(17) . . ?
C18 Fe1 C23 125.37(19) . . ?
C15 Fe1 C17 68.82(16) . . ?
C21 Fe1 C17 159.20(18) . . ?
C16 Fe1 C17 40.75(17) . . ?
C19 Fe1 C17 68.43(17) . . ?
C22 Fe1 C17 123.96(19) . . ?
C20 Fe1 C17 159.28(17) . . ?
C24 Fe1 C17 123.98(18) . . ?
C18 Fe1 C17 40.47(17) . . ?
C23 Fe1 C17 108.63(18) . . ?
C6 N2 C10 118.9(3) . . ?
C6 N2 Nd1 120.8(2) . . ?
C10 N2 Nd1 120.2(2) . . ?
C5 N1 C1 118.5(3) . . ?
C5 N1 Nd1 120.1(2) . . ?
C1 N1 Nd1 121.4(2) . . ?
O2 Nd1 O1 69.85(10) . . ?
O2 Nd1 O6 130.33(11) . . ?
O1 Nd1 O6 72.89(11) . . ?
O2 Nd1 O4 146.94(10) . . ?
O1 Nd1 O4 143.17(10) . . ?
O6 Nd1 O4 75.37(11) . . ?
O2 Nd1 O3 76.84(10) . . ?
O1 Nd1 O3 146.31(10) . . ?
O6 Nd1 O3 136.68(10) . . ?
O4 Nd1 O3 70.36(10) . . ?
O2 Nd1 O5 85.40(10) . . ?
O1 Nd1 O5 101.47(10) . . ?
O6 Nd1 O5 71.04(10) . . ?
O4 Nd1 O5 85.21(10) . . ?
O3 Nd1 O5 80.34(9) . . ?
O2 Nd1 N1 75.66(10) . . ?
O1 Nd1 N1 93.09(10) . . ?
O6 Nd1 N1 138.28(10) . . ?
O4 Nd1 N1 98.38(10) . . ?
O3 Nd1 N1 73.53(9) . . ?
O5 Nd1 N1 150.51(10) . . ?
O2 Nd1 N2 118.16(10) . . ?
O1 Nd1 N2 70.13(10) . . ?
O6 Nd1 N2 76.64(10) . . ?
O4 Nd1 N2 84.85(9) . . ?
O3 Nd1 N2 124.44(10) . . ?
O5 Nd1 N2 147.62(10) . . ?
N1 Nd1 N2 61.67(10) . . ?
C49 O3 Nd1 137.5(3) . . ?
C41 O1 Nd1 139.8(3) . . ?
C43 O2 Nd1 135.1(3) . . ?
C59 O6 Nd1 134.3(3) . . ?
C57 O5 Nd1 138.1(3) . . ?
C51 O4 Nd1 131.9(3) . . ?
C40 S1 C37 91.7(2) . . ?
C56 S3 C53 91.5(3) . . ?
C48 S2 C45 92.0(3) . . ?
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
C48 C47 1.344(9) . ?
C48 S2 1.707(5) . ?
C48 H48 0.9500 . ?
C47 C46 1.452(7) . ?
C47 H47 0.9500 . ?
C46 C45 1.419(7) . ?
C46 H46 0.9500 . ?
C6 N2 1.317(5) . ?
C6 C7 1.424(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(6) . ?
C7 C25 1.446(6) . ?
C8 C9 1.411(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(5) . ?
C9 C11 1.428(6) . ?
C10 N2 1.358(5) . ?
C10 C1 1.435(5) . ?
C1 N1 1.359(5) . ?
C1 C2 1.418(6) . ?
C2 C3 1.397(6) . ?
C2 C12 1.442(6) . ?
C12 C11 1.351(6) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C4 C3 1.381(6) . ?
C4 C5 1.416(6) . ?
C4 C13 1.437(6) . ?
C3 H3 0.9500 . ?
C5 N1 1.321(5) . ?
C5 H5 0.9500 . ?
C13 C14 1.197(6) . ?
C14 C15 1.419(6) . ?
C25 C26 1.196(6) . ?
C26 C27 1.410(6) . ?
C27 C31 1.432(6) . ?
C27 C28 1.445(7) . ?
C27 Fe2 2.043(4) . ?
C15 C16 1.431(6) . ?
C15 C19 1.442(5) . ?
C15 Fe1 2.031(4) . ?
C40 C39 1.345(7) . ?
C40 S1 1.698(4) . ?
C40 H40 0.9500 . ?
C39 C38 1.454(6) . ?
C39 H39 0.9500 . ?
C38 C37 1.439(6) . ?
C38 H38 0.9500 . ?
C37 C41 1.471(6) . ?
C37 S1 1.724(4) . ?
C41 O1 1.262(5) . ?
C41 C42 1.409(6) . ?
C42 C43 1.383(6) . ?
C42 H42 0.9500 . ?
C43 O2 1.268(6) . ?
C43 C44 1.529(6) . ?
C44 F2 1.333(6) . ?
C44 F3 1.338(6) . ?
C44 F1 1.341(6) . ?
C53 C54 1.466(6) . ?
C53 C57 1.465(6) . ?
C53 S3 1.733(5) . ?
C54 C55 1.468(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.342(9) . ?
C55 H55 0.9500 . ?
C56 S3 1.696(5) . ?
C56 H56 0.9500 . ?
C57 O5 1.260(5) . ?
C57 C58 1.416(6) . ?
C58 C59 1.382(6) . ?
C58 H58 0.9500 . ?
C59 O6 1.263(6) . ?
C59 C60 1.534(6) . ?
C60 F8 1.288(10) . ?
C60 F7 1.297(9) . ?
C60 F9 1.299(7) . ?
C52 F4 1.323(8) . ?
C52 F5 1.329(6) . ?
C52 F6 1.337(7) . ?
C52 C51 1.547(7) . ?
C51 O4 1.262(6) . ?
C51 C50 1.368(7) . ?
C50 C49 1.423(7) . ?
C50 H50 0.9500 . ?
C49 O3 1.253(5) . ?
C49 C45 1.467(6) . ?
C45 S2 1.720(5) . ?
C31 C30 1.416(7) . ?
C31 Fe2 2.046(4) . ?
C31 H31 0.9500 . ?
C30 C29 1.420(8) . ?
C30 Fe2 2.039(5) . ?
C30 H30 0.9500 . ?
C19 C18 1.415(6) . ?
C19 Fe1 2.040(4) . ?
C19 H19 0.9500 . ?
C18 C17 1.424(6) . ?
C18 Fe1 2.054(4) . ?
C18 H18 0.9500 . ?
C17 C16 1.428(6) . ?
C17 Fe1 2.062(4) . ?
C17 H17 0.9500 . ?
C16 Fe1 2.039(4) . ?
C16 H16 0.9500 . ?
C21 C22 1.408(7) . ?
C21 C20 1.420(6) . ?
C21 Fe1 2.036(4) . ?
C21 H21 0.9500 . ?
C23 C22 1.433(7) . ?
C23 C24 1.433(6) . ?
C23 Fe1 2.055(4) . ?
C23 H23 0.9500 . ?
C24 C20 1.423(7) . ?
C24 Fe1 2.053(4) . ?
C24 H24 0.9500 . ?
C20 Fe1 2.051(4) . ?
C20 H20 0.9500 . ?
C35 C34 1.399(8) . ?
C35 C36 1.412(8) . ?
C35 Fe2 2.057(5) . ?
C35 H35 0.9500 . ?
C36 C32 1.394(10) . ?
C36 Fe2 2.059(5) . ?
C36 H36 0.9500 . ?
C34 C33 1.428(11) . ?
C34 Fe2 2.039(5) . ?
C34 H34 0.9500 . ?
C32 C33 1.397(11) . ?
C32 Fe2 2.029(6) . ?
C32 H32 0.9500 . ?
C33 Fe2 2.026(6) . ?
C33 H33 0.9500 . ?
C29 C28 1.425(7) . ?
C29 Fe2 2.043(5) . ?
C29 H29 0.9500 . ?
C28 Fe2 2.027(4) . ?
C28 H28 0.9500 . ?
C22 Fe1 2.042(4) . ?
C22 H22 0.9500 . ?
N2 Nd1 2.663(3) . ?
N1 Nd1 2.642(3) . ?
Nd1 O2 2.398(3) . ?
Nd1 O1 2.400(3) . ?
Nd1 O6 2.410(3) . ?
Nd1 O4 2.422(3) . ?
Nd1 O3 2.426(3) . ?
Nd1 O5 2.427(3) . ?
