#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:33:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180187 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/83/7108386.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_7108386
loop_
_publ_author_name
'Sebastian Schmidt'
'Denis Prodius'
'Ghenadie Novitchi'
'Valeriu Mereacre'
'George E Kostakis'
'Annie K.Powell'
_publ_section_title
;
 New Members of Ferromagnetic Heteronuclear Ferric Wheels: Structure and
 Properties of {Fe4(Er, Lu)2} coordination clusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              9825
_journal_paper_doi               10.1039/c2cc34361d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C54 H106 Fe4 Lu2 N16 O24'
_chemical_formula_weight         1936.89
_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                115.97(3)
_cell_angle_beta                 100.368(12)
_cell_angle_gamma                99.465(12)
_cell_formula_units_Z            1
_cell_length_a                   12.345(2)
_cell_length_b                   13.741(2)
_cell_length_c                   13.7745(10)
_cell_measurement_reflns_used    7066
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      1.71
_cell_volume                     1986.7(8)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.1174
_diffrn_reflns_av_sigmaI/netI    0.1747
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14188
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_T_max  0.8544
_exptl_absorpt_correction_T_min  0.5627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.031
_refine_diff_density_min         -2.403
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8380
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0685P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                4138
_reflns_number_total             8380
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2cc34361d.txt
_cod_data_source_block           2
_cod_original_cell_volume        1986.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.17850(15) 0.24983(13) 0.14132(13) 0.0577(4) Uani 1 1 d . A .
Fe2 Fe 1.18207(15) 0.07516(13) -0.10816(12) 0.0568(4) Uani 1 1 d . . .
Lu1 Lu 0.99660(5) 0.18364(4) 0.27065(4) 0.05518(19) Uani 1 1 d . . .
C1 C 1.0147(12) 0.3944(11) 0.2103(11) 0.072(4) Uani 1 1 d . . .
H1A H 0.9782 0.3792 0.1330 0.086 Uiso 1 1 calc R . .
H1B H 1.0777 0.4648 0.2474 0.086 Uiso 1 1 calc R . .
C2 C 0.9251(13) 0.4064(11) 0.2782(11) 0.081(4) Uani 1 1 d . . .
H2A H 0.9648 0.4496 0.3599 0.098 Uiso 1 1 calc R . .
H2B H 0.8735 0.4476 0.2597 0.098 Uiso 1 1 calc R . .
C3 C 0.7797(12) 0.3016(12) 0.3213(12) 0.074(4) Uani 1 1 d . . .
H3A H 0.7107 0.2365 0.2787 0.089 Uiso 1 1 calc R . .
H3B H 0.7551 0.3714 0.3420 0.089 Uiso 1 1 calc R . .
C4 C 0.8422(14) 0.3012(13) 0.4293(11) 0.090(5) Uani 1 1 d . . .
H4A H 0.9038 0.3723 0.4781 0.108 Uiso 1 1 calc R . .
H4B H 0.7875 0.2948 0.4721 0.108 Uiso 1 1 calc R . .
C5 C 0.7878(11) 0.2363(10) 0.1275(11) 0.068(3) Uani 1 1 d . . .
H5A H 0.7195 0.2645 0.1208 0.082 Uiso 1 1 calc R . .
H5B H 0.8337 0.2530 0.0819 0.082 Uiso 1 1 calc R . .
C6 C 0.7509(13) 0.1116(11) 0.0840(12) 0.078(4) Uani 1 1 d . . .
H6A H 0.6876 0.0931 0.1136 0.093 Uiso 1 1 calc R . .
H6B H 0.7223 0.0724 0.0008 0.093 Uiso 1 1 calc R . .
C7 C 1.2056(12) 0.0773(11) 0.3361(9) 0.066(3) Uani 1 1 d . . .
H7A H 1.1597 -0.0018 0.2857 0.079 Uiso 1 1 calc R . .
H7B H 1.2736 0.0783 0.3875 0.079 Uiso 1 1 calc R . .
C8 C 1.2426(11) 0.1325(10) 0.2666(9) 0.058(3) Uani 1 1 d . . .
H8A H 1.3036 0.2036 0.3170 0.069 Uiso 1 1 calc R . .
H8B H 1.2745 0.0817 0.2097 0.069 Uiso 1 1 calc R . .
C9 C 1.2063(12) 0.2505(9) 0.5004(9) 0.067(3) Uani 1 1 d . . .
H9A H 1.2299 0.2370 0.5650 0.081 Uiso 1 1 calc R . .
H9B H 1.2765 0.2781 0.4843 0.081 Uiso 1 1 calc R . .
C10 C 1.1447(12) 0.3372(12) 0.5313(10) 0.076(4) Uani 1 1 d . . .
H10A H 1.0807 0.3157 0.5587 0.091 Uiso 1 1 calc R . .
H10B H 1.1971 0.4100 0.5924 0.091 Uiso 1 1 calc R . .
C11 C 1.0638(13) 0.0700(11) 0.4319(10) 0.073(4) Uani 1 1 d . . .
H11A H 1.0213 0.1139 0.4816 0.088 Uiso 1 1 calc R . .
H11B H 1.1132 0.0429 0.4739 0.088 Uiso 1 1 calc R . .
C12 C 0.9795(12) -0.0303(11) 0.3272(10) 0.071(4) Uani 1 1 d . . .
H12A H 1.0179 -0.0893 0.2921 0.085 Uiso 1 1 calc R . .
H12B H 0.9150 -0.0627 0.3473 0.085 Uiso 1 1 calc R . .
C13 C 1.1907(13) 0.3178(11) -0.0406(11) 0.076(4) Uani 1 1 d . A .
C14 C 1.2063(17) 0.4145(12) -0.0725(12) 0.107(6) Uani 1 1 d D . .
C15 C 1.1686(18) 0.5052(14) 0.0006(16) 0.121(7) Uani 1 1 d D A .
H15A H 1.1781 0.5650 -0.0204 0.181 Uiso 1 1 calc R . .
H15B H 1.2143 0.5351 0.0786 0.181 Uiso 1 1 calc R . .
H15C H 1.0876 0.4778 -0.0063 0.181 Uiso 1 1 calc R . .
C16A C 1.332(2) 0.469(3) -0.019(3) 0.125(13) Uiso 0.50 1 d PD A 1
H16A H 1.3744 0.4179 -0.0594 0.188 Uiso 0.50 1 calc PR A 1
H16B H 1.3512 0.4849 0.0598 0.188 Uiso 0.50 1 calc PR A 1
H16C H 1.3527 0.5392 -0.0218 0.188 Uiso 0.50 1 calc PR A 1
C17A C 1.211(2) 0.364(2) -0.1869(17) 0.076(7) Uiso 0.50 1 d PD A 1
H17A H 1.2440 0.3009 -0.2026 0.115 Uiso 0.50 1 calc PR A 1
H17B H 1.2585 0.4206 -0.1986 0.115 Uiso 0.50 1 calc PR A 1
H17C H 1.1333 0.3377 -0.2377 0.115 Uiso 0.50 1 calc PR A 1
C16B C 1.279(3) 0.417(3) -0.141(2) 0.096(10) Uiso 0.50 1 d PD A 2
H16D H 1.2890 0.3416 -0.1829 0.144 Uiso 0.50 1 calc PR A 2
H16E H 1.3543 0.4702 -0.0930 0.144 Uiso 0.50 1 calc PR A 2
H16F H 1.2453 0.4406 -0.1940 0.144 Uiso 0.50 1 calc PR A 2
C17B C 1.098(2) 0.365(3) -0.167(3) 0.124(13) Uiso 0.50 1 d PD A 2
H17D H 1.1037 0.2982 -0.2308 0.187 Uiso 0.50 1 calc PR A 2
H17E H 1.0856 0.4211 -0.1913 0.187 Uiso 0.50 1 calc PR A 2
H17F H 1.0329 0.3446 -0.1417 0.187 Uiso 0.50 1 calc PR A 2
O12 O 1.2726(8) 0.4744(7) 0.4268(7) 0.079(3) Uani 1 1 d . . .
C19 C 1.4135(14) 0.5662(13) 0.3725(12) 0.089(5) Uani 1 1 d . . .
C20 C 1.3444(17) 0.6236(17) 0.3160(17) 0.129(7) Uani 1 1 d . . .
H20A H 1.2847 0.6454 0.3525 0.194 Uiso 1 1 calc R . .
H20B H 1.3090 0.5705 0.2357 0.194 Uiso 1 1 calc R . .
H20C H 1.3966 0.6907 0.3245 0.194 Uiso 1 1 calc R . .
C21 C 1.4722(15) 0.6481(14) 0.4945(12) 0.113(6) Uani 1 1 d . . .
H21A H 1.4148 0.6728 0.5334 0.169 Uiso 1 1 calc R . .
H21B H 1.5253 0.7134 0.5009 0.169 Uiso 1 1 calc R . .
H21C H 1.5147 0.6114 0.5289 0.169 Uiso 1 1 calc R . .
C22 C 1.5068(16) 0.5295(16) 0.3192(17) 0.138(9) Uani 1 1 d . . .
H22A H 1.5623 0.5955 0.3295 0.207 Uiso 1 1 calc R . .
H22B H 1.4729 0.4772 0.2385 0.207 Uiso 1 1 calc R . .
H22C H 1.5458 0.4919 0.3550 0.207 Uiso 1 1 calc R . .
C23 C 1.3386(15) 0.0354(12) -0.2570(11) 0.084(4) Uani 1 1 d . A .
C24 C 1.4635(12) 0.0853(12) -0.2513(12) 0.073(4) Uani 1 1 d . . .
C26 C 1.4931(19) 0.2114(16) -0.1807(19) 0.151(10) Uani 1 1 d . C .
H26A H 1.5032 0.2315 -0.1014 0.227 Uiso 1 1 calc R . .
H26B H 1.4311 0.2389 -0.2056 0.227 Uiso 1 1 calc R . .
H26C H 1.5644 0.2460 -0.1891 0.227 Uiso 1 1 calc R . .
N1 N 0.8588(8) 0.2952(7) 0.2502(8) 0.057(2) Uani 1 1 d . . .
N2 N 1.1364(10) 0.1435(8) 0.4014(7) 0.071(3) Uani 1 1 d . . .
N3 N 1.2916(10) 0.1658(8) 0.0596(8) 0.062(3) Uani 1 1 d . A .
N4 N 1.3947(11) 0.1904(11) 0.0899(9) 0.083(3) Uani 1 1 d . . .
N5A N 1.487(2) 0.239(2) 0.1184(18) 0.064(6) Uiso 0.50 1 d P B 1
N5B N 1.488(2) 0.189(2) 0.126(2) 0.084(7) Uiso 0.50 1 d P B 2
N6 N 1.0659(10) 0.1203(8) -0.0117(7) 0.058(2) Uani 1 1 d . . .
N7 N 0.9767(14) 0.1390(10) -0.0523(10) 0.082(4) Uani 1 1 d . . .
N8 N 0.8975(12) 0.1590(14) -0.0912(11) 0.109(5) Uani 1 1 d . . .
O1 O 1.0588(7) 0.3019(6) 0.2061(6) 0.058(2) Uani 1 1 d . . .
O2 O 0.8898(8) 0.2075(8) 0.3967(7) 0.073(2) Uani 1 1 d D . .
O3 O 0.8464(7) 0.0728(7) 0.1185(6) 0.065(2) Uani 1 1 d . . .
O4 O 1.1524(7) 0.1548(6) 0.2133(6) 0.063(2) Uani 1 1 d . . .
O5 O 0.9378(7) 0.0086(7) 0.2496(6) 0.066(2) Uani 1 1 d . . .
O6 O 1.1009(7) 0.3482(7) 0.4333(6) 0.064(2) Uani 1 1 d D . .
O7 O 1.1846(8) 0.3469(7) 0.0626(6) 0.067(2) Uani 1 1 d . . .
O8 O 1.1897(7) 0.2214(6) -0.1128(6) 0.062(2) Uani 1 1 d . . .
O9 O 1.3089(8) 0.3706(7) 0.2635(7) 0.070(2) Uani 1 1 d . . .
O10 O 1.3184(7) 0.0701(7) -0.1638(7) 0.071(2) Uani 1 1 d . . .
O11 O 1.2748(9) -0.0404(9) -0.3513(8) 0.100(3) Uani 1 1 d . . .
C18 C 1.3247(13) 0.4589(11) 0.3542(12) 0.072(4) Uani 1 1 d . A .
C25A C 1.548(3) 0.054(3) -0.172(3) 0.095(10) Uiso 0.50 1 d P C 1
H25A H 1.5381 -0.0276 -0.2097 0.143 Uiso 0.50 1 calc PR C 1
H25B H 1.5306 0.0776 -0.1001 0.143 Uiso 0.50 1 calc PR C 1
H25C H 1.6279 0.0929 -0.1589 0.143 Uiso 0.50 1 calc PR C 1
C27A C 1.446(4) 0.091(4) -0.375(3) 0.121(13) Uiso 0.50 1 d P C 1
H27A H 1.4266 0.0151 -0.4384 0.181 Uiso 0.50 1 calc PR C 1
H27B H 1.5175 0.1366 -0.3729 0.181 Uiso 0.50 1 calc PR C 1
H27C H 1.3843 0.1261 -0.3837 0.181 Uiso 0.50 1 calc PR C 1
C25B C 1.524(5) 0.006(5) -0.235(5) 0.17(2) Uiso 0.50 1 d P C 2
H25D H 1.5286 0.0134 -0.1602 0.260 Uiso 0.50 1 calc PR C 2
H25E H 1.6021 0.0230 -0.2417 0.260 Uiso 0.50 1 calc PR C 2
H25F H 1.4826 -0.0719 -0.2927 0.260 Uiso 0.50 1 calc PR C 2
C27B C 1.489(3) 0.040(3) -0.363(3) 0.086(8) Uiso 0.50 1 d P C 2
H27D H 1.4668 -0.0421 -0.4012 0.129 Uiso 0.50 1 calc PR C 2
H27E H 1.5711 0.0683 -0.3518 0.129 Uiso 0.50 1 calc PR C 2
H27F H 1.4456 0.0657 -0.4104 0.129 Uiso 0.50 1 calc PR C 2
H2 H 0.858(12) 0.142(8) 0.395(13) 0.103 Uiso 1 1 d D . .
H6 H 1.126(13) 0.409(8) 0.429(13) 0.103 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'
Lu Lu -0.4720 5.8584 '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
O1 Fe1 O9 97.0(3) . .
O1 Fe1 O4 80.0(3) . .
O9 Fe1 O4 97.9(3) . .
O1 Fe1 O7 94.2(3) . .
O9 Fe1 O7 86.7(3) . .
O4 Fe1 O7 173.0(4) . .
O1 Fe1 N6 95.0(4) . .
O9 Fe1 N6 166.6(4) . .
O4 Fe1 N6 90.2(4) . .
O7 Fe1 N6 86.3(4) . .
O1 Fe1 N3 170.6(4) . .
O9 Fe1 N3 90.9(4) . .
O4 Fe1 N3 93.8(4) . .
O7 Fe1 N3 91.4(4) . .
N6 Fe1 N3 77.8(4) . .
O1 Fe1 Lu1 40.6(2) . .
O9 Fe1 Lu1 105.2(3) . .
O4 Fe1 Lu1 40.1(2) . .
O7 Fe1 Lu1 133.6(3) . .
N6 Fe1 Lu1 87.9(3) . .
N3 Fe1 Lu1 132.0(3) . .
O5 Fe2 O3 80.7(3) 2_755 2_755
O5 Fe2 O10 100.2(3) 2_755 .
O3 Fe2 O10 97.1(4) 2_755 .
O5 Fe2 O8 91.8(3) 2_755 .
O3 Fe2 O8 172.0(4) 2_755 .
O10 Fe2 O8 86.9(4) . .
O5 Fe2 N6 93.5(4) 2_755 .
O3 Fe2 N6 91.7(4) 2_755 .
O10 Fe2 N6 164.7(4) . .
O8 Fe2 N6 86.0(4) . .
O5 Fe2 N3 170.6(4) 2_755 .
O3 Fe2 N3 96.9(4) 2_755 .
O10 Fe2 N3 89.1(4) . .
O8 Fe2 N3 90.1(4) . .
N6 Fe2 N3 77.4(4) . .
O5 Fe2 Lu1 40.8(2) 2_755 2_755
O3 Fe2 Lu1 40.1(2) 2_755 2_755
O10 Fe2 Lu1 104.8(3) . 2_755
O8 Fe2 Lu1 132.1(2) . 2_755
N6 Fe2 Lu1 90.0(3) . 2_755
N3 Fe2 Lu1 135.4(3) . 2_755
O4 Lu1 O3 105.9(3) . .
O4 Lu1 O1 68.0(3) . .
O3 Lu1 O1 95.2(3) . .
O4 Lu1 O5 94.3(3) . .
O3 Lu1 O5 67.7(3) . .
O1 Lu1 O5 151.7(3) . .
O4 Lu1 O2 153.0(3) . .
O3 Lu1 O2 94.2(3) . .
O1 Lu1 O2 128.8(3) . .
O5 Lu1 O2 76.6(3) . .
O4 Lu1 O6 92.7(3) . .
O3 Lu1 O6 155.2(3) . .
O1 Lu1 O6 76.5(3) . .
O5 Lu1 O6 128.1(3) . .
O2 Lu1 O6 74.3(3) . .
O4 Lu1 N1 133.9(3) . .
O3 Lu1 N1 70.0(3) . .
O1 Lu1 N1 66.7(3) . .
O5 Lu1 N1 122.6(3) . .
O2 Lu1 N1 69.8(3) . .
O6 Lu1 N1 85.3(3) . .
O4 Lu1 N2 68.0(3) . .
O3 Lu1 N2 133.0(3) . .
O1 Lu1 N2 121.5(3) . .
O5 Lu1 N2 66.5(3) . .
O2 Lu1 N2 85.1(3) . .
O6 Lu1 N2 69.0(3) . .
N1 Lu1 N2 148.2(3) . .
O4 Lu1 Fe2 99.54(19) . 2_755
O3 Lu1 Fe2 33.9(2) . 2_755
O1 Lu1 Fe2 124.42(18) . 2_755
O5 Lu1 Fe2 33.95(19) . 2_755
O2 Lu1 Fe2 87.1(2) . 2_755
O6 Lu1 Fe2 158.6(2) . 2_755
N1 Lu1 Fe2 98.4(2) . 2_755
N2 Lu1 Fe2 99.3(2) . 2_755
O4 Lu1 Fe1 34.7(2) . .
O3 Lu1 Fe1 98.2(2) . .
O1 Lu1 Fe1 33.8(2) . .
O5 Lu1 Fe1 123.4(2) . .
O2 Lu1 Fe1 159.4(2) . .
O6 Lu1 Fe1 87.72(19) . .
N1 Lu1 Fe1 99.2(2) . .
N2 Lu1 Fe1 98.1(2) . .
Fe2 Lu1 Fe1 112.23(4) 2_755 .
O1 C1 C2 107.8(10) . .
O1 C1 H1A 110.1 . .
C2 C1 H1A 110.1 . .
O1 C1 H1B 110.1 . .
C2 C1 H1B 110.1 . .
H1A C1 H1B 108.5 . .
N1 C2 C1 109.4(10) . .
N1 C2 H2A 109.8 . .
C1 C2 H2A 109.8 . .
N1 C2 H2B 109.8 . .
C1 C2 H2B 109.8 . .
H2A C2 H2B 108.2 . .
N1 C3 C4 109.3(11) . .
N1 C3 H3A 109.8 . .
C4 C3 H3A 109.8 . .
N1 C3 H3B 109.8 . .
C4 C3 H3B 109.8 . .
H3A C3 H3B 108.3 . .
O2 C4 C3 108.4(10) . .
O2 C4 H4A 110.0 . .
C3 C4 H4A 110.0 . .
O2 C4 H4B 110.0 . .
C3 C4 H4B 110.0 . .
H4A C4 H4B 108.4 . .
C6 C5 N1 109.9(11) . .
C6 C5 H5A 109.7 . .
N1 C5 H5A 109.7 . .
C6 C5 H5B 109.7 . .
N1 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
O3 C6 C5 110.5(11) . .
O3 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
O3 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
N2 C7 C8 106.9(10) . .
N2 C7 H7A 110.3 . .
C8 C7 H7A 110.3 . .
N2 C7 H7B 110.3 . .
C8 C7 H7B 110.3 . .
H7A C7 H7B 108.6 . .
O4 C8 C7 111.7(10) . .
O4 C8 H8A 109.3 . .
C7 C8 H8A 109.3 . .
O4 C8 H8B 109.3 . .
C7 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
C10 C9 N2 112.5(11) . .
C10 C9 H9A 109.1 . .
N2 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
N2 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
O6 C10 C9 108.5(10) . .
O6 C10 H10A 110.0 . .
C9 C10 H10A 110.0 . .
O6 C10 H10B 110.0 . .
C9 C10 H10B 110.0 . .
H10A C10 H10B 108.4 . .
N2 C11 C12 110.8(9) . .
N2 C11 H11A 109.5 . .
C12 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
O5 C12 C11 107.9(10) . .
O5 C12 H12A 110.1 . .
C11 C12 H12A 110.1 . .
O5 C12 H12B 110.1 . .
C11 C12 H12B 110.1 . .
H12A C12 H12B 108.4 . .
O8 C13 O7 125.8(12) . .
O8 C13 C14 118.0(11) . .
O7 C13 C14 116.1(11) . .
C16B C14 C15 128.0(19) . .
C16B C14 C17A 37.5(15) . .
C15 C14 C17A 137.6(18) . .
C16B C14 C16A 60.4(15) . .
C15 C14 C16A 97(2) . .
C17A C14 C16A 96.7(17) . .
C16B C14 C17B 94.5(18) . .
C15 C14 C17B 94(2) . .
C17A C14 C17B 60.1(14) . .
C16A C14 C17B 154(2) . .
C16B C14 C13 119.3(19) . .
C15 C14 C13 110.1(12) . .
C17A C14 C13 106.6(15) . .
C16A C14 C13 100(2) . .
C17B C14 C13 97(2) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16A H16A 109.5 . .
C14 C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C14 C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C14 C17A H17A 109.5 . .
C14 C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C14 C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C14 C16B H16D 109.5 . .
C14 C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C14 C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C14 C17B H17D 109.5 . .
C14 C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C14 C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C21 C19 C22 106.4(15) . .
C21 C19 C20 110.1(16) . .
C22 C19 C20 112.2(16) . .
C21 C19 C18 113.0(13) . .
C22 C19 C18 108.8(14) . .
C20 C19 C18 106.5(13) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O10 C23 O11 128.3(15) . .
O10 C23 C24 114.5(12) . .
O11 C23 C24 116.9(12) . .
C25B C24 C26 129(3) . .
C25B C24 C27B 85(3) . .
C26 C24 C27B 116.9(17) . .
C25B C24 C23 103(3) . .
C26 C24 C23 107.9(13) . .
C27B C24 C23 114.5(16) . .
C25B C24 C25A 29(2) . .
C26 C24 C25A 101.3(19) . .
C27B C24 C25A 107(2) . .
C23 C24 C25A 107.8(17) . .
C25B C24 C27A 120(3) . .
C26 C24 C27A 92.7(18) . .
C27B C24 C27A 35.1(17) . .
C23 C24 C27A 102.5(17) . .
C25A C24 C27A 140(2) . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C2 N1 C3 111.7(9) . .
C2 N1 C5 108.5(10) . .
C3 N1 C5 108.5(10) . .
C2 N1 Lu1 108.3(8) . .
C3 N1 Lu1 111.7(8) . .
C5 N1 Lu1 108.1(7) . .
C9 N2 C7 113.1(11) . .
C9 N2 C11 112.5(9) . .
C7 N2 C11 107.4(10) . .
C9 N2 Lu1 109.5(8) . .
C7 N2 Lu1 108.4(7) . .
C11 N2 Lu1 105.7(8) . .
N4 N3 Fe1 129.1(9) . .
N4 N3 Fe2 127.8(9) . .
Fe1 N3 Fe2 99.0(5) . .
N5A N4 N5B 37.3(15) . .
N5A N4 N3 162(2) . .
N5B N4 N3 161(2) . .
N7 N6 Fe1 117.8(8) . .
N7 N6 Fe2 118.9(8) . .
Fe1 N6 Fe2 100.3(5) . .
N8 N7 N6 177.0(16) . .
C1 O1 Fe1 128.0(7) . .
C1 O1 Lu1 126.4(7) . .
Fe1 O1 Lu1 105.6(3) . .
C4 O2 Lu1 117.7(8) . .
C4 O2 H2 124(10) . .
Lu1 O2 H2 113(10) . .
C6 O3 Fe2 120.0(7) . 2_755
C6 O3 Lu1 123.6(7) . .
Fe2 O3 Lu1 106.0(4) 2_755 .
C8 O4 Fe1 120.8(7) . .
C8 O4 Lu1 125.4(7) . .
Fe1 O4 Lu1 105.2(4) . .
C12 O5 Fe2 127.8(7) . 2_755
C12 O5 Lu1 126.9(6) . .
Fe2 O5 Lu1 105.2(4) 2_755 .
C10 O6 Lu1 116.6(7) . .
C10 O6 H6 122(10) . .
Lu1 O6 H6 120(10) . .
C13 O7 Fe1 128.3(8) . .
C13 O8 Fe2 132.5(8) . .
C18 O9 Fe1 137.8(10) . .
C23 O10 Fe2 136.9(10) . .
O12 C18 O9 128.2(13) . .
O12 C18 C19 116.0(12) . .
O9 C18 C19 115.6(13) . .
C24 C25A H25A 109.5 . .
C24 C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
C24 C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
C24 C27A H27A 109.5 . .
C24 C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
C24 C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C24 C25B C27B 48(2) . .
C24 C25B H25D 109.5 . .
C27B C25B H25D 157.4 . .
C24 C25B H25E 109.5 . .
C27B C25B H25E 81.3 . .
H25D C25B H25E 109.5 . .
C24 C25B H25F 109.5 . .
C27B C25B H25F 84.2 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
C24 C27B C25B 48(2) . .
C24 C27B H27D 109.5 . .
C25B C27B H27D 76.6 . .
C24 C27B H27E 109.5 . .
C25B C27B H27E 90.0 . .
H27D C27B H27E 109.5 . .
C24 C27B H27F 109.5 . .
C25B C27B H27F 155.1 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.938(8) .
Fe1 O9 1.969(8) .
Fe1 O4 1.976(9) .
Fe1 O7 2.056(8) .
Fe1 N6 2.094(9) .
Fe1 N3 2.123(11) .
Fe1 Lu1 3.3512(17) .
Fe2 O5 1.936(7) 2_755
Fe2 O3 1.942(8) 2_755
Fe2 O10 1.970(9) .
Fe2 O8 2.026(8) .
Fe2 N6 2.113(10) .
Fe2 N3 2.126(10) .
Fe2 Lu1 3.345(2) 2_755
Lu1 O4 2.237(8) .
Lu1 O3 2.242(8) .
Lu1 O1 2.263(7) .
Lu1 O5 2.266(8) .
Lu1 O2 2.308(9) .
Lu1 O6 2.314(8) .
Lu1 N1 2.527(9) .
Lu1 N2 2.567(12) .
Lu1 Fe2 3.345(2) 2_755
C1 O1 1.445(15) .
C1 C2 1.557(18) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N1 1.453(16) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.489(16) .
C3 C4 1.55(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O2 1.429(18) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.499(18) .
C5 N1 1.522(15) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 O3 1.458(16) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.476(16) .
C7 C8 1.543(16) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O4 1.373(14) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.466(19) .
C9 N2 1.473(14) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O6 1.442(16) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N2 1.487(16) .
C11 C12 1.520(16) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O5 1.443(15) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O8 1.257(15) .
C13 O7 1.318(14) .
C13 C14 1.566(19) .
C14 C16B 1.424(18) .
C14 C15 1.430(15) .
C14 C17A 1.433(17) .
C14 C16A 1.494(18) .
C14 C17B 1.503(18) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
O12 C18 1.244(16) .
C19 C21 1.501(19) .
C19 C22 1.51(2) .
C19 C20 1.57(3) .
C19 C18 1.58(2) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 O10 1.247(15) .
C23 O11 1.252(16) .
C23 C24 1.55(2) .
C24 C25B 1.50(6) .
C24 C26 1.51(2) .
C24 C27B 1.51(3) .
C24 C25A 1.62(4) .
C24 C27A 1.72(4) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
N3 N4 1.204(15) .
N4 N5A 1.12(2) .
N4 N5B 1.17(3) .
N6 N7 1.261(18) .
N7 N8 1.161(18) .
O2 H2 0.90(4) .
O3 Fe2 1.942(8) 2_755
O5 Fe2 1.936(7) 2_755
O6 H6 0.88(4) .
O9 C18 1.256(15) .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C27A H27A 0.9800 .
C27A H27B 0.9800 .
C27A H27C 0.9800 .
C25B C27B 2.02(7) .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C25B H25F 0.9800 .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O11 0.90(4) 1.78(10) 2.558(13) 143(14) 2_755
O6 H6 O12 0.88(4) 1.89(13) 2.551(12) 130(14) .
