#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:38:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179120 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/82/4308244.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_4308244
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                119.147(1)
_cell_angle_beta                 114.041(1)
_cell_angle_gamma                90.289(1)
_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 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'crossed Goebel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9920
_diffrn_reflns_theta_full        70.90
_diffrn_reflns_theta_max         70.90
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    12.814
_exptl_absorpt_correction_T_max  0.278
_exptl_absorpt_correction_T_min  0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   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         1.209
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         9920
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0480
_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)+(0.0856P)²+0.1053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                9024
_reflns_number_total             9920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070303vsi20070215_042646.cif
_cod_data_source_block           wg96
_cod_database_code               4308244
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
C48 C 0.5583(4) 0.1620(5) 0.3275(5) 0.0394(12) Uani 1 1 d . . .
H48 H 0.5740 0.1058 0.2795 0.047 Uiso 1 1 calc R . .
C47 C 0.6204(4) 0.2565(5) 0.3913(5) 0.0399(12) Uani 1 1 d . . .
H47 H 0.6844 0.2735 0.3930 0.048 Uiso 1 1 calc R . .
C46 C 0.5799(4) 0.3299(5) 0.4575(5) 0.0386(12) Uani 1 1 d . . .
H46 H 0.6126 0.4000 0.5068 0.046 Uiso 1 1 calc R . .
C6 C -0.0004(3) 0.3791(3) 0.5314(3) 0.0175(7) Uani 1 1 d . . .
H6 H 0.0325 0.3824 0.5983 0.021 Uiso 1 1 calc R . .
C7 C -0.0881(3) 0.4204(3) 0.5101(3) 0.0166(7) Uani 1 1 d . . .
C8 C -0.1356(3) 0.4162(3) 0.4139(3) 0.0174(8) Uani 1 1 d . . .
H8 H -0.1931 0.4449 0.3990 0.021 Uiso 1 1 calc R . .
C9 C -0.0987(3) 0.3692(3) 0.3373(3) 0.0153(7) Uani 1 1 d . . .
C10 C -0.0120(3) 0.3283(3) 0.3649(3) 0.0140(7) Uani 1 1 d . . .
C1 C 0.0231(3) 0.2734(3) 0.2860(3) 0.0150(7) Uani 1 1 d . . .
C2 C -0.0280(3) 0.2620(3) 0.1829(3) 0.0180(8) Uani 1 1 d . . .
C12 C -0.1108(3) 0.3112(3) 0.1618(3) 0.0210(8) Uani 1 1 d . . .
H12 H -0.1420 0.3080 0.0949 0.025 Uiso 1 1 calc R . .
C11 C -0.1447(3) 0.3616(3) 0.2354(4) 0.0199(8) Uani 1 1 d . . .
H11 H -0.2001 0.3924 0.2191 0.024 Uiso 1 1 calc R . .
C4 C 0.0829(3) 0.1567(3) 0.1325(3) 0.0184(8) Uani 1 1 d . . .
C3 C 0.0041(3) 0.2024(3) 0.1063(3) 0.0191(8) Uani 1 1 d . . .
H3 H -0.0281 0.1932 0.0364 0.023 Uiso 1 1 calc R . .
C5 C 0.1311(3) 0.1746(3) 0.2381(3) 0.0175(8) Uani 1 1 d . . .
H5 H 0.1865 0.1445 0.2565 0.021 Uiso 1 1 calc R . .
C13 C 0.1182(3) 0.0905(3) 0.0571(3) 0.0203(8) Uani 1 1 d . . .
C14 C 0.1490(3) 0.0337(3) -0.0028(3) 0.0189(8) Uani 1 1 d . . .
C25 C -0.1200(3) 0.4666(3) 0.5937(3) 0.0186(8) Uani 1 1 d . . .
C26 C -0.1360(3) 0.5051(3) 0.6700(4) 0.0189(8) Uani 1 1 d . . .
C27 C -0.1478(3) 0.5518(3) 0.7649(4) 0.0208(8) Uani 1 1 d . . .
C15 C 0.1874(3) -0.0318(3) -0.0726(3) 0.0173(8) Uani 1 1 d . . .
C40 C -0.2301(3) 0.0853(4) 0.4895(4) 0.0275(9) Uani 1 1 d . . .
H40 H -0.2766 0.1121 0.5179 0.033 Uiso 1 1 calc R . .
C39 C -0.2415(3) -0.0146(4) 0.4264(4) 0.0270(9) Uani 1 1 d . . .
H39 H -0.2966 -0.0646 0.4068 0.032 Uiso 1 1 calc R . .
C38 C -0.1622(3) -0.0390(3) 0.3913(3) 0.0184(8) Uani 1 1 d U . .
H38 H -0.1576 -0.1049 0.3470 0.022 Uiso 1 1 calc R . .
C37 C -0.0918(3) 0.0538(3) 0.4351(4) 0.0213(8) Uani 1 1 d . . .
C41 C 0.0010(3) 0.0711(3) 0.4242(4) 0.0205(8) Uani 1 1 d . . .
C42 C 0.0254(3) -0.0100(3) 0.3509(3) 0.0222(8) Uani 1 1 d . . .
H42 H -0.0186 -0.0761 0.3094 0.027 Uiso 1 1 calc R . .
C43 C 0.1119(3) 0.0049(3) 0.3384(3) 0.0218(8) Uani 1 1 d . . .
C44 C 0.1295(4) -0.0841(4) 0.2525(4) 0.0290(10) Uani 1 1 d . . .
C53 C 0.4741(3) 0.2467(3) 0.7924(4) 0.0229(9) Uani 1 1 d . . .
C54 C 0.5333(3) 0.2785(4) 0.9062(4) 0.0244(9) Uani 1 1 d U . .
H54 H 0.5202 0.3240 0.9641 0.029 Uiso 1 1 calc R . .
C55 C 0.6166(4) 0.2262(4) 0.9130(5) 0.0365(12) Uani 1 1 d . . .
H55 H 0.6659 0.2343 0.9795 0.044 Uiso 1 1 calc R . .
C56 C 0.6190(4) 0.1658(5) 0.8192(6) 0.0394(13) Uani 1 1 d . . .
H56 H 0.6693 0.1278 0.8136 0.047 Uiso 1 1 calc R . .
C57 C 0.3797(3) 0.2739(3) 0.7418(3) 0.0197(8) Uani 1 1 d . . .
C58 C 0.3306(3) 0.3263(4) 0.8060(4) 0.0257(9) Uani 1 1 d . . .
H58 H 0.3603 0.3417 0.8784 0.031 Uiso 1 1 calc R . .
C59 C 0.2411(3) 0.3555(3) 0.7667(4) 0.0236(9) Uani 1 1 d . . .
C60 C 0.1929(4) 0.4075(5) 0.8429(5) 0.0428(14) Uani 1 1 d . . .
C52 C 0.4476(3) 0.5736(4) 0.7324(4) 0.0371(12) Uani 1 1 d . . .
C51 C 0.3937(3) 0.4684(4) 0.6269(4) 0.0266(9) Uani 1 1 d . . .
C50 C 0.4508(3) 0.4245(4) 0.5738(4) 0.0323(11) Uani 1 1 d . . .
H50 H 0.5158 0.4640 0.5963 0.039 Uiso 1 1 calc R . .
C49 C 0.4163(3) 0.3221(4) 0.4864(4) 0.0241(9) Uani 1 1 d . . .
C45 C 0.4845(3) 0.2808(4) 0.4371(4) 0.0264(9) Uani 1 1 d . . .
C31 C -0.2366(3) 0.5816(3) 0.7782(4) 0.0231(9) Uani 1 1 d . . .
H31 H -0.3005 0.5764 0.7232 0.028 Uiso 1 1 calc R . .
C30 C -0.2128(4) 0.6202(4) 0.8876(5) 0.0315(11) Uani 1 1 d . . .
H30 H -0.2584 0.6450 0.9178 0.038 Uiso 1 1 calc R . .
C19 C 0.2749(3) -0.0737(3) -0.0430(4) 0.0209(8) Uani 1 1 d . . .
H19 H 0.3151 -0.0649 0.0260 0.025 Uiso 1 1 calc R . .
C18 C 0.2899(3) -0.1301(3) -0.1354(4) 0.0217(8) Uani 1 1 d . . .
H18 H 0.3424 -0.1658 -0.1389 0.026 Uiso 1 1 calc R . .
C17 C 0.2136(3) -0.1247(3) -0.2225(4) 0.0213(8) Uani 1 1 d . . .
H17 H 0.2059 -0.1562 -0.2938 0.026 Uiso 1 1 calc R . .
C16 C 0.1505(3) -0.0633(3) -0.1833(3) 0.0184(8) Uani 1 1 d . . .
H16 H 0.0939 -0.0464 -0.2240 0.022 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 0.0554 0.030 Uiso 1 1 calc R . .
C23 C 0.3699(4) 0.0863(4) -0.1419(4) 0.0263(9) Uani 1 1 d . . .
H23 H 0.3617 0.0581 -0.2131 0.032 Uiso 1 1 calc R . .
C24 C 0.4487(3) 0.0796(3) -0.0564(4) 0.0238(9) Uani 1 1 d . . .
H24 H 0.5025 0.0462 -0.0609 0.029 Uiso 1 1 calc R . .
C20 C 0.4328(3) 0.1317(3) 0.0364(4) 0.0225(8) Uani 1 1 d . . .
H20 H 0.4738 0.1392 0.1046 0.027 Uiso 1 1 calc R . .
C35 C -0.2905(4) 0.3890(4) 0.8333(5) 0.0364(12) Uani 1 1 d . . .
H35 H -0.3284 0.4122 0.8732 0.044 Uiso 1 1 calc R . .
C36 C -0.3293(5) 0.3548(4) 0.7235(5) 0.0427(13) Uani 1 1 d . . .
H36 H -0.3977 0.3510 0.6763 0.051 Uiso 1 1 calc R . .
C34 C -0.1863(5) 0.3834(5) 0.8749(6) 0.0475(15) Uani 1 1 d . . .
H34 H -0.1408 0.4028 0.9474 0.057 Uiso 1 1 calc R . .
C32 C -0.2495(7) 0.3272(4) 0.6955(6) 0.0526(17) Uani 1 1 d . . .
H32 H -0.2544 0.3021 0.6260 0.063 Uiso 1 1 calc R . .
C33 C -0.1623(6) 0.3428(5) 0.7864(8) 0.0576(19) Uani 1 1 d . . .
H33 H -0.0977 0.3290 0.7895 0.069 Uiso 1 1 calc R . .
C29 C -0.1098(4) 0.6158(4) 0.9446(4) 0.0323(10) Uani 1 1 d . . .
H29 H -0.0746 0.6371 1.0190 0.039 Uiso 1 1 calc R . .
C28 C -0.0692(3) 0.5733(4) 0.8692(4) 0.0290(10) Uani 1 1 d . . .
H28 H -0.0018 0.5613 0.8850 0.035 Uiso 1 1 calc R . .
C22 C 0.3060(3) 0.1431(4) -0.0998(4) 0.0281(10) Uani 1 1 d . . .
H22 H 0.2475 0.1598 -0.1385 0.034 Uiso 1 1 calc R . .
F2 F 0.2205(2) -0.1036(2) 0.2959(3) 0.0364(6) Uani 1 1 d . . .
F1 F 0.1326(3) -0.0646(3) 0.1808(3) 0.0499(9) Uani 1 1 d . . .
F3 F 0.0552(3) -0.1697(2) 0.1959(3) 0.0457(8) Uani 1 1 d . . .
F4 F 0.4814(3) 0.5653(3) 0.8176(3) 0.0632(11) Uani 1 1 d . . .
F5 F 0.3827(2) 0.6335(2) 0.7404(3) 0.0478(9) Uani 1 1 d . . .
F6 F 0.5303(2) 0.6231(3) 0.7417(3) 0.0560(10) Uani 1 1 d . . .
F9 F 0.2332(4) 0.4060(4) 0.9309(4) 0.0646(12) Uani 1 1 d . . .
F7 F 0.0939(4) 0.3663(10) 0.7932(5) 0.187(6) Uani 1 1 d . . .
F8 F 0.2012(8) 0.5012(6) 0.8739(7) 0.140(4) Uani 1 1 d . . .
Fe2 Fe -0.20071(5) 0.47493(5) 0.81606(5) 0.01861(15) Uani 1 1 d . . .
Fe1 Fe 0.30279(4) 0.01751(4) -0.09185(5) 0.01473(14) Uani 1 1 d . . .
N2 N 0.0371(2) 0.3365(2) 0.4623(3) 0.0163(6) Uani 1 1 d . . .
N1 N 0.1029(2) 0.2311(3) 0.3126(3) 0.0169(6) Uani 1 1 d . . .
Nd1 Nd 0.201778(14) 0.261243(15) 0.508665(16) 0.01547(10) Uani 1 1 d . . .
O3 O 0.3335(2) 0.2632(2) 0.4526(2) 0.0217(6) Uani 1 1 d . . .
O1 O 0.0551(2) 0.1612(2) 0.4820(3) 0.0247(6) Uani 1 1 d . . .
O2 O 0.1815(2) 0.0856(2) 0.3885(3) 0.0234(6) Uani 1 1 d . . .
O6 O 0.1915(2) 0.3467(3) 0.6761(3) 0.0254(6) Uani 1 1 d . . .
O5 O 0.3459(2) 0.2472(2) 0.6443(3) 0.0216(6) Uani 1 1 d . . .
O4 O 0.3032(2) 0.4328(2) 0.6048(3) 0.0239(6) Uani 1 1 d . . .
S1 S -0.12482(9) 0.15812(9) 0.51309(10) 0.0297(2) Uani 1 1 d . . .
S3 S 0.52358(9) 0.16392(10) 0.71176(12) 0.0359(3) Uani 1 1 d . . .
S2 S 0.44894(10) 0.15348(11) 0.34133(12) 0.0435(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 113.3(4) . . ?
C47 C48 H48 123.4 . . ?
S2 C48 H48 123.4 . . ?
C48 C47 C46 113.3(5) . . ?
C48 C47 H47 123.3 . . ?
C46 C47 H47 123.3 . . ?
C45 C46 C47 109.5(5) . . ?
C45 C46 H46 125.3 . . ?
C47 C46 H46 125.3 . . ?
N2 C6 C7 122.7(4) . . ?
N2 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C8 C7 C6 118.9(4) . . ?
C8 C7 C25 124.0(4) . . ?
C6 C7 C25 117.1(4) . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 117.3(4) . . ?
C8 C9 C11 122.8(4) . . ?
C10 C9 C11 119.9(4) . . ?
N2 C10 C9 122.4(4) . . ?
N2 C10 C1 118.5(3) . . ?
C9 C10 C1 119.0(4) . . ?
N1 C1 C2 122.3(4) . . ?
N1 C1 C10 117.8(3) . . ?
C2 C1 C10 119.8(3) . . ?
C3 C2 C1 117.8(4) . . ?
C3 C2 C12 123.2(4) . . ?
C1 C2 C12 118.9(4) . . ?
C11 C12 C2 121.1(4) . . ?
C11 C12 H12 119.4 . . ?
C2 C12 H12 119.4 . . ?
C12 C11 C9 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C9 C11 H11 119.5 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 C13 123.5(4) . . ?
C5 C4 C13 118.0(4) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C14 C13 C4 177.1(4) . . ?
C13 C14 C15 178.7(4) . . ?
C26 C25 C7 173.1(4) . . ?
C25 C26 C27 176.1(4) . . ?
C26 C27 C31 129.2(4) . . ?
C26 C27 C28 124.1(4) . . ?
C31 C27 C28 106.7(4) . . ?
C26 C27 Fe2 124.1(3) . . ?
C31 C27 Fe2 69.5(2) . . ?
C28 C27 Fe2 68.7(2) . . ?
C14 C15 C16 125.9(4) . . ?
C14 C15 C19 126.4(4) . . ?
C16 C15 C19 107.6(4) . . ?
C14 C15 Fe1 123.3(3) . . ?
C16 C15 Fe1 69.7(2) . . ?
C19 C15 Fe1 69.5(2) . . ?
C39 C40 S1 113.4(4) . . ?
C39 C40 H40 123.3 . . ?
S1 C40 H40 123.3 . . ?
C40 C39 C38 114.2(4) . . ?
C40 C39 H39 122.9 . . ?
C38 C39 H39 122.9 . . ?
C37 C38 C39 108.2(4) . . ?
C37 C38 H38 125.9 . . ?
C39 C38 H38 125.9 . . ?
C38 C37 C41 130.1(4) . . ?
C38 C37 S1 112.3(3) . . ?
C41 C37 S1 117.6(3) . . ?
O1 C41 C42 123.3(4) . . ?
O1 C41 C37 116.2(4) . . ?
C42 C41 C37 120.6(4) . . ?
C43 C42 C41 121.5(4) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
O2 C43 C42 128.8(4) . . ?
O2 C43 C44 112.3(4) . . ?
C42 C43 C44 118.8(4) . . ?
F2 C44 F3 106.9(4) . . ?
F2 C44 F1 106.2(4) . . ?
F3 C44 F1 107.0(4) . . ?
F2 C44 C43 111.9(4) . . ?
F3 C44 C43 113.7(4) . . ?
F1 C44 C43 110.8(4) . . ?
C54 C53 C57 127.9(4) . . ?
C54 C53 S3 113.0(3) . . ?
C57 C53 S3 119.1(3) . . ?
C53 C54 C55 106.2(4) . . ?
C53 C54 H54 126.9 . . ?
C55 C54 H54 126.9 . . ?
C56 C55 C54 115.6(4) . . ?
C56 C55 H55 122.2 . . ?
C54 C55 H55 122.2 . . ?
C55 C56 S3 113.6(4) . . ?
C55 C56 H56 123.2 . . ?
S3 C56 H56 123.2 . . ?
O5 C57 C58 124.3(4) . . ?
O5 C57 C53 118.5(4) . . ?
C58 C57 C53 117.2(4) . . ?
C59 C58 C57 122.2(4) . . ?
C59 C58 H58 118.9 . . ?
C57 C58 H58 118.9 . . ?
O6 C59 C58 129.7(4) . . ?
O6 C59 C60 113.3(4) . . ?
C58 C59 C60 117.1(4) . . ?
F8 C60 F7 105.8(8) . . ?
F8 C60 F9 106.0(6) . . ?
F7 C60 F9 107.2(7) . . ?
F8 C60 C59 111.8(5) . . ?
F7 C60 C59 110.5(5) . . ?
F9 C60 C59 115.1(4) . . ?
F4 C52 F5 107.6(5) . . ?
F4 C52 F6 106.8(4) . . ?
F5 C52 F6 106.3(5) . . ?
F4 C52 C51 110.1(5) . . ?
F5 C52 C51 112.0(4) . . ?
F6 C52 C51 113.7(4) . . ?
O4 C51 C50 129.1(5) . . ?
O4 C51 C52 113.4(4) . . ?
C50 C51 C52 117.4(4) . . ?
C51 C50 C49 122.4(4) . . ?
C51 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
O3 C49 C50 123.7(4) . . ?
O3 C49 C45 117.7(4) . . ?
C50 C49 C45 118.5(4) . . ?
C46 C45 C49 129.6(5) . . ?
C46 C45 S2 112.1(4) . . ?
C49 C45 S2 118.3(3) . . ?
C30 C31 C27 108.3(4) . . ?
C30 C31 Fe2 69.5(3) . . ?
C27 C31 Fe2 69.4(2) . . ?
C30 C31 H31 125.8 . . ?
C27 C31 H31 125.8 . . ?
Fe2 C31 H31 126.8 . . ?
C31 C30 C29 109.1(4) . . ?
C31 C30 Fe2 69.8(3) . . ?
C29 C30 Fe2 69.8(3) . . ?
C31 C30 H30 125.5 . . ?
C29 C30 H30 125.5 . . ?
Fe2 C30 H30 126.5 . . ?
C18 C19 C15 107.7(4) . . ?
C18 C19 Fe1 70.2(2) . . ?
C15 C19 Fe1 69.0(2) . . ?
C18 C19 H19 126.1 . . ?
C15 C19 H19 126.1 . . ?
Fe1 C19 H19 126.2 . . ?
C19 C18 C17 108.8(4) . . ?
C19 C18 Fe1 69.3(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 107.8(4) . . ?
C18 C17 Fe1 69.4(2) . . ?
C16 C17 Fe1 68.8(2) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
Fe1 C17 H17 127.3 . . ?
C15 C16 C17 108.1(3) . . ?
C15 C16 Fe1 69.3(2) . . ?
C17 C16 Fe1 70.4(2) . . ?
C15 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
Fe1 C16 H16 126.0 . . ?
C22 C21 C20 108.5(4) . . ?
C22 C21 Fe1 69.9(3) . . ?
C20 C21 Fe1 70.2(2) . . ?
C22 C21 H21 125.8 . . ?
C20 C21 H21 125.8 . . ?
Fe1 C21 H21 125.7 . . ?
C22 C23 C24 107.0(4) . . ?
C22 C23 Fe1 69.0(3) . . ?
C24 C23 Fe1 69.6(2) . . ?
C22 C23 H23 126.5 . . ?
C24 C23 H23 126.5 . . ?
Fe1 C23 H23 126.4 . . ?
C20 C24 C23 108.3(4) . . ?
C20 C24 Fe1 69.6(2) . . ?
C23 C24 Fe1 69.6(2) . . ?
C20 C24 H24 125.8 . . ?
C23 C24 H24 125.8 . . ?
Fe1 C24 H24 126.5 . . ?
C21 C20 C24 107.7(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 . . ?
C36 C35 C34 108.9(6) . . ?
C36 C35 Fe2 70.1(3) . . ?
C34 C35 Fe2 69.2(3) . . ?
C36 C35 H35 125.6 . . ?
C34 C35 H35 125.6 . . ?
Fe2 C35 H35 126.7 . . ?
C35 C36 C32 108.0(6) . . ?
C35 C36 Fe2 70.2(3) . . ?
C32 C36 Fe2 68.9(3) . . ?
C35 C36 H36 126.0 . . ?
C32 C36 H36 126.0 . . ?
Fe2 C36 H36 126.6 . . ?
C35 C34 C33 106.5(6) . . ?
C35 C34 Fe2 70.7(3) . . ?
C33 C34 Fe2 68.9(3) . . ?
C35 C34 H34 126.8 . . ?
C33 C34 H34 126.8 . . ?
Fe2 C34 H34 125.2 . . ?
C33 C32 C36 108.4(6) . . ?
C33 C32 Fe2 69.9(4) . . ?
C36 C32 Fe2 71.0(3) . . ?
C33 C32 H32 125.8 . . ?
C36 C32 H32 125.8 . . ?
Fe2 C32 H32 124.9 . . ?
C32 C33 C34 108.3(6) . . ?
C32 C33 Fe2 70.0(3) . . ?
C34 C33 Fe2 69.7(3) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 H33 125.9 . . ?
Fe2 C33 H33 125.9 . . ?
C30 C29 C28 107.3(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 108.6(4) . . ?
C29 C28 Fe2 70.1(3) . . ?
C27 C28 Fe2 69.7(2) . . ?
C29 C28 H28 125.7 . . ?
C27 C28 H28 125.7 . . ?
Fe2 C28 H28 126.1 . . ?
C21 C22 C23 108.5(4) . . ?
C21 C22 Fe1 69.7(2) . . ?
C23 C22 Fe1 70.1(3) . . ?
C21 C22 H22 125.7 . . ?
C23 C22 H22 125.7 . . ?
Fe1 C22 H22 126.0 . . ?
C33 Fe2 C32 40.0(3) . . ?
C33 Fe2 C28 106.0(3) . . ?
C32 Fe2 C28 125.5(3) . . ?
C33 Fe2 C34 41.3(3) . . ?
C32 Fe2 C34 68.4(3) . . ?
C28 Fe2 C34 117.8(2) . . ?
C33 Fe2 C30 164.7(3) . . ?
C32 Fe2 C30 154.6(3) . . ?
C28 Fe2 C30 68.7(2) . . ?
C34 Fe2 C30 127.2(3) . . ?
C33 Fe2 C27 117.2(2) . . ?
C32 Fe2 C27 106.5(2) . . ?
C28 Fe2 C27 41.59(18) . . ?
C34 Fe2 C27 152.3(2) . . ?
C30 Fe2 C27 68.98(17) . . ?
C33 Fe2 C31 152.5(3) . . ?
C32 Fe2 C31 119.5(2) . . ?
C28 Fe2 C31 69.11(19) . . ?
C34 Fe2 C31 165.2(2) . . ?
C30 Fe2 C31 40.7(2) . . ?
C27 Fe2 C31 41.07(16) . . ?
C33 Fe2 C29 126.1(3) . . ?
C32 Fe2 C29 163.3(3) . . ?
C28 Fe2 C29 41.06(19) . . ?
C34 Fe2 C29 107.0(3) . . ?
C30 Fe2 C29 40.7(2) . . ?
C27 Fe2 C29 69.63(19) . . ?
C31 Fe2 C29 68.9(2) . . ?
C33 Fe2 C36 67.4(3) . . ?
C32 Fe2 C36 40.2(3) . . ?
C28 Fe2 C36 163.9(2) . . ?
C34 Fe2 C36 67.7(3) . . ?
C30 Fe2 C36 121.4(2) . . ?
C27 Fe2 C36 126.9(2) . . ?
C31 Fe2 C36 109.5(2) . . ?
C29 Fe2 C36 154.6(2) . . ?
C33 Fe2 C35 67.7(2) . . ?
C32 Fe2 C35 67.4(2) . . ?
C28 Fe2 C35 153.2(2) . . ?
C34 Fe2 C35 40.1(2) . . ?
C30 Fe2 C35 110.2(2) . . ?
C27 Fe2 C35 165.0(2) . . ?
C31 Fe2 C35 128.6(2) . . ?
C29 Fe2 C35 120.2(2) . . ?
C36 Fe2 C35 39.8(2) . . ?
C15 Fe1 C21 105.22(17) . . ?
C15 Fe1 C22 119.87(17) . . ?
C21 Fe1 C22 40.5(2) . . ?
C15 Fe1 C19 41.53(16) . . ?
C21 Fe1 C19 120.97(19) . . ?
C22 Fe1 C19 156.40(19) . . ?
C15 Fe1 C16 41.01(17) . . ?
C21 Fe1 C16 121.82(17) . . ?
C22 Fe1 C16 106.18(17) . . ?
C19 Fe1 C16 69.22(16) . . ?
C15 Fe1 C20 122.25(17) . . ?
C21 Fe1 C20 40.66(18) . . ?
C22 Fe1 C20 68.31(18) . . ?
C19 Fe1 C20 107.06(17) . . ?
C16 Fe1 C20 158.53(18) . . ?
C15 Fe1 C18 68.84(16) . . ?
C21 Fe1 C18 157.69(19) . . ?
C22 Fe1 C18 161.2(2) . . ?
C19 Fe1 C18 40.48(18) . . ?
C16 Fe1 C18 68.62(16) . . ?
C20 Fe1 C18 123.10(17) . . ?
C15 Fe1 C23 156.52(17) . . ?
C21 Fe1 C23 68.5(2) . . ?
C22 Fe1 C23 40.9(2) . . ?
C19 Fe1 C23 161.09(17) . . ?
C16 Fe1 C23 121.68(18) . . ?
C20 Fe1 C23 68.61(19) . . ?
C18 Fe1 C23 125.30(19) . . ?
C15 Fe1 C24 159.81(18) . . ?
C21 Fe1 C24 68.24(18) . . ?
C22 Fe1 C24 68.35(18) . . ?
C19 Fe1 C24 124.12(17) . . ?
C16 Fe1 C24 158.70(18) . . ?
C20 Fe1 C24 40.53(19) . . ?
C18 Fe1 C24 109.55(17) . . ?
C23 Fe1 C24 40.80(18) . . ?
C15 Fe1 C17 68.79(17) . . ?
C21 Fe1 C17 159.25(18) . . ?
C22 Fe1 C17 123.95(19) . . ?
C19 Fe1 C17 68.52(18) . . ?
C16 Fe1 C17 40.81(17) . . ?
C20 Fe1 C17 159.23(17) . . ?
C18 Fe1 C17 40.52(17) . . ?
C23 Fe1 C17 108.61(19) . . ?
C24 Fe1 C17 123.95(18) . . ?
C6 N2 C10 118.8(3) . . ?
C6 N2 Nd1 120.8(3) . . ?
C10 N2 Nd1 120.3(2) . . ?
C5 N1 C1 118.4(3) . . ?
C5 N1 Nd1 120.2(3) . . ?
C1 N1 Nd1 121.4(3) . . ?
O2 Nd1 O1 69.79(10) . . ?
O2 Nd1 O6 130.33(11) . . ?
O1 Nd1 O6 72.89(11) . . ?
O2 Nd1 O4 146.95(10) . . ?
O1 Nd1 O4 143.22(10) . . ?
O6 Nd1 O4 75.36(11) . . ?
O2 Nd1 O3 76.94(10) . . ?
O1 Nd1 O3 146.37(10) . . ?
O6 Nd1 O3 136.58(11) . . ?
O4 Nd1 O3 70.27(10) . . ?
O2 Nd1 O5 85.45(10) . . ?
O1 Nd1 O5 101.44(10) . . ?
O6 Nd1 O5 71.05(10) . . ?
O4 Nd1 O5 85.15(10) . . ?
O3 Nd1 O5 80.25(10) . . ?
O2 Nd1 N1 75.64(10) . . ?
O1 Nd1 N1 93.13(11) . . ?
O6 Nd1 N1 138.28(10) . . ?
O4 Nd1 N1 98.41(10) . . ?
O3 Nd1 N1 73.60(10) . . ?
O5 Nd1 N1 150.50(10) . . ?
O2 Nd1 N2 118.15(10) . . ?
O1 Nd1 N2 70.25(10) . . ?
O6 Nd1 N2 76.66(10) . . ?
O4 Nd1 N2 84.83(9) . . ?
O3 Nd1 N2 124.41(10) . . ?
O5 Nd1 N2 147.64(10) . . ?
N1 Nd1 N2 61.64(10) . . ?
C49 O3 Nd1 137.7(3) . . ?
C41 O1 Nd1 140.2(3) . . ?
C43 O2 Nd1 135.4(3) . . ?
C59 O6 Nd1 134.3(3) . . ?
C57 O5 Nd1 138.0(3) . . ?
C51 O4 Nd1 132.0(3) . . ?
C40 S1 C37 91.8(2) . . ?
C56 S3 C53 91.6(3) . . ?
C48 S2 C45 91.9(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 1.348(9) . ?
C48 S2 1.702(5) . ?
C48 H48 0.9500 . ?
C47 C46 1.455(7) . ?
C47 H47 0.9500 . ?
C46 C45 1.412(7) . ?
C46 H46 0.9500 . ?
C6 N2 1.317(5) . ?
C6 C7 1.424(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(6) . ?
C7 C25 1.445(6) . ?
C8 C9 1.410(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(5) . ?
C9 C11 1.426(6) . ?
C10 N2 1.359(5) . ?
C10 C1 1.435(5) . ?
C1 N1 1.358(5) . ?
C1 C2 1.419(6) . ?
C2 C3 1.394(6) . ?
C2 C12 1.445(6) . ?
C12 C11 1.349(6) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C4 C3 1.382(6) . ?
C4 C5 1.411(6) . ?
C4 C13 1.442(6) . ?
C3 H3 0.9500 . ?
C5 N1 1.321(5) . ?
C5 H5 0.9500 . ?
C13 C14 1.197(6) . ?
C14 C15 1.416(6) . ?
C25 C26 1.191(6) . ?
C26 C27 1.412(6) . ?
C27 C31 1.434(6) . ?
C27 C28 1.446(7) . ?
C27 Fe2 2.044(4) . ?
C15 C16 1.427(6) . ?
C15 C19 1.444(5) . ?
C15 Fe1 2.034(4) . ?
C40 C39 1.351(7) . ?
C40 S1 1.697(5) . ?
C40 H40 0.9500 . ?
C39 C38 1.451(6) . ?
C39 H39 0.9500 . ?
C38 C37 1.436(6) . ?
C38 H38 0.9500 . ?
C37 C41 1.466(6) . ?
C37 S1 1.723(4) . ?
C41 O1 1.262(6) . ?
C41 C42 1.417(6) . ?
C42 C43 1.384(6) . ?
C42 H42 0.9500 . ?
C43 O2 1.267(6) . ?
C43 C44 1.524(6) . ?
C44 F2 1.335(6) . ?
C44 F3 1.339(6) . ?
C44 F1 1.340(6) . ?
C53 C54 1.461(6) . ?
C53 C57 1.466(6) . ?
C53 S3 1.731(5) . ?
C54 C55 1.462(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.343(9) . ?
C55 H55 0.9500 . ?
C56 S3 1.696(6) . ?
C56 H56 0.9500 . ?
C57 O5 1.257(6) . ?
C57 C58 1.419(6) . ?
C58 C59 1.383(6) . ?
C58 H58 0.9500 . ?
C59 O6 1.261(6) . ?
C59 C60 1.540(7) . ?
C60 F8 1.289(10) . ?
C60 F7 1.292(9) . ?
C60 F9 1.296(7) . ?
C52 F4 1.320(8) . ?
C52 F5 1.334(6) . ?
C52 F6 1.341(7) . ?
C52 C51 1.543(7) . ?
C51 O4 1.259(6) . ?
C51 C50 1.375(7) . ?
C50 C49 1.421(7) . ?
C50 H50 0.9500 . ?
C49 O3 1.251(5) . ?
C49 C45 1.471(6) . ?
C45 S2 1.723(5) . ?
C31 C30 1.420(7) . ?
C31 Fe2 2.045(4) . ?
C31 H31 0.9500 . ?
C30 C29 1.421(8) . ?
C30 Fe2 2.042(5) . ?
C30 H30 0.9500 . ?
C19 C18 1.416(6) . ?
C19 Fe1 2.040(4) . ?
C19 H19 0.9500 . ?
C18 C17 1.424(6) . ?
C18 Fe1 2.052(4) . ?
C18 H18 0.9500 . ?
C17 C16 1.430(6) . ?
C17 Fe1 2.061(4) . ?
C17 H17 0.9500 . ?
C16 Fe1 2.040(4) . ?
C16 H16 0.9500 . ?
C21 C22 1.410(7) . ?
C21 C20 1.420(6) . ?
C21 Fe1 2.036(4) . ?
C21 H21 0.9500 . ?
C23 C22 1.428(7) . ?
C23 C24 1.432(6) . ?
C23 Fe1 2.053(4) . ?
C23 H23 0.9500 . ?
C24 C20 1.422(7) . ?
C24 Fe1 2.054(4) . ?
C24 H24 0.9500 . ?
C20 Fe1 2.051(4) . ?
C20 H20 0.9500 . ?
C35 C36 1.399(9) . ?
C35 C34 1.404(8) . ?
C35 Fe2 2.056(5) . ?
C35 H35 0.9500 . ?
C36 C32 1.403(10) . ?
C36 Fe2 2.055(5) . ?
C36 H36 0.9500 . ?
C34 C33 1.434(11) . ?
C34 Fe2 2.037(5) . ?
C34 H34 0.9500 . ?
C32 C33 1.387(12) . ?
C32 Fe2 2.028(6) . ?
C32 H32 0.9500 . ?
C33 Fe2 2.026(6) . ?
C33 H33 0.9500 . ?
C29 C28 1.430(7) . ?
C29 Fe2 2.046(5) . ?
C29 H29 0.9500 . ?
C28 Fe2 2.030(4) . ?
C28 H28 0.9500 . ?
C22 Fe1 2.039(4) . ?
C22 H22 0.9500 . ?
N2 Nd1 2.663(3) . ?
N1 Nd1 2.642(3) . ?
Nd1 O2 2.399(3) . ?
Nd1 O1 2.399(3) . ?
Nd1 O6 2.410(3) . ?
Nd1 O4 2.423(3) . ?
Nd1 O3 2.423(3) . ?
Nd1 O5 2.428(3) . ?
