# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
#TrackingRef '- cif_revised.cif'

_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Annie Powell'
_publ_contact_author_email       annie.powell@kit.edu

_publ_section_title              
;
New Members of Ferromagnetic Heteronuclear Ferric Wheels:
Structure and Properties of {Fe4(Er, Lu)2}
coordination clusters
;
loop_
_publ_author_name
'Sebastian Schmidt'
'Denis Prodius'
'Ghenadie Novitchi'
'Valeriu Mereacre'
'George E Kostakis'
;
A.K.Powell
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 858956'
#TrackingRef '- cif_revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H106 Er2 Fe4 N16 O24'
_chemical_formula_weight         1921.47

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3612(14)
_cell_length_b                   13.6377(17)
_cell_length_c                   13.7548(15)
_cell_angle_alpha                115.920(8)
_cell_angle_beta                 100.591(9)
_cell_angle_gamma                99.214(9)
_cell_volume                     1972.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7347
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      24.67

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             974
_exptl_absorpt_coefficient_mu    2.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7605
_exptl_absorpt_correction_T_max  0.9181
_exptl_absorpt_process_details   'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            STOE
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13320
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.1502
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         26.79
_reflns_number_total             8316
_reflns_number_gt                4375
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

DFIX 0.88 0.04 O2 H21 O6 H61
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0081P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8316
_refine_ls_number_parameters     454
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Er1 Er 0.49995(4) 0.17957(4) 0.27155(4) 0.04253(11) Uani 1 1 d . . .
Fe1 Fe 0.68214(9) 0.25390(10) 0.14565(9) 0.0444(3) Uani 1 1 d . . .
Fe2 Fe 0.68229(9) 0.08036(10) -0.10707(9) 0.0451(3) Uani 1 1 d . . .
O1 O 0.5622(4) 0.3042(4) 0.2098(4) 0.0456(13) Uani 1 1 d . . .
O2 O 0.3925(5) 0.2009(5) 0.3987(5) 0.0541(14) Uani 1 1 d D . .
H21 H 0.334(6) 0.137(5) 0.370(7) 0.081 Uiso 1 1 d D . .
O3 O 0.3449(4) 0.0708(4) 0.1198(4) 0.0442(13) Uani 1 1 d . . .
O4 O 0.6562(4) 0.1570(5) 0.2132(4) 0.0461(14) Uani 1 1 d . . .
O5 O 0.4417(4) 0.0005(4) 0.2470(4) 0.0461(13) Uani 1 1 d . . .
O6 O 0.6086(4) 0.3459(5) 0.4417(4) 0.0518(14) Uani 1 1 d D . .
H61 H 0.666(6) 0.389(7) 0.437(8) 0.078 Uiso 1 1 d D . .
O7 O 0.6875(5) 0.3517(5) 0.0659(4) 0.0529(15) Uani 1 1 d . . .
O8 O 0.6897(4) 0.2307(5) -0.1062(4) 0.0492(13) Uani 1 1 d . . .
O9 O 0.8143(5) 0.3728(5) 0.2694(5) 0.0582(16) Uani 1 1 d . . .
O10 O 0.8176(5) 0.0754(5) -0.1621(5) 0.0594(16) Uani 1 1 d . . .
O11 O 0.7708(6) -0.0323(6) -0.3526(6) 0.084(2) Uani 1 1 d . . .
O12 O 0.7758(5) 0.4778(5) 0.4359(5) 0.0691(17) Uani 1 1 d . . .
N1 N 0.3582(5) 0.2946(6) 0.2534(6) 0.0487(17) Uani 1 1 d . . .
N2 N 0.6401(5) 0.1342(6) 0.3999(5) 0.0471(16) Uani 1 1 d . . .
N3 N 0.7912(5) 0.1684(6) 0.0597(5) 0.0484(17) Uani 1 1 d . A .
N4 N 0.8922(7) 0.1981(7) 0.0894(6) 0.074(2) Uani 1 1 d . . .
N5A N 0.9895(17) 0.2515(18) 0.1114(16) 0.088(6) Uiso 0.50 1 d P A 1
N5B N 0.9909(14) 0.2035(14) 0.1260(13) 0.061(4) Uiso 0.50 1 d P A 2
N6 N 0.5671(5) 0.1233(6) -0.0078(5) 0.0437(16) Uani 1 1 d . . .
N7 N 0.4805(9) 0.1436(7) -0.0462(6) 0.070(2) Uani 1 1 d . . .
N8 N 0.3979(7) 0.1667(9) -0.0854(7) 0.090(3) Uani 1 1 d . . .
C1 C 0.5190(8) 0.4002(8) 0.2207(8) 0.059(2) Uani 1 1 d . . .
H1A H 0.4838 0.3904 0.1452 0.071 Uiso 1 1 calc R . .
H1B H 0.5824 0.4708 0.2619 0.071 Uiso 1 1 calc R . .
C2 C 0.4307(7) 0.4073(7) 0.2849(7) 0.056(2) Uani 1 1 d . . .
H2A H 0.4703 0.4471 0.3668 0.067 Uiso 1 1 calc R . .
H2B H 0.3814 0.4526 0.2700 0.067 Uiso 1 1 calc R . .
C3 C 0.2849(7) 0.3006(8) 0.3293(8) 0.062(3) Uani 1 1 d . . .
H3A H 0.2153 0.2360 0.2876 0.075 Uiso 1 1 calc R . .
H3B H 0.2607 0.3713 0.3524 0.075 Uiso 1 1 calc R . .
C4 C 0.3458(8) 0.2979(8) 0.4322(8) 0.061(3) Uani 1 1 d . . .
H4A H 0.4083 0.3685 0.4808 0.074 Uiso 1 1 calc R . .
H4B H 0.2919 0.2925 0.4759 0.074 Uiso 1 1 calc R . .
C5 C 0.2899(7) 0.2345(8) 0.1317(7) 0.057(2) Uani 1 1 d . . .
H5A H 0.3376 0.2493 0.0866 0.069 Uiso 1 1 calc R . .
H5B H 0.2231 0.2648 0.1232 0.069 Uiso 1 1 calc R . .
C6 C 0.2487(7) 0.1083(7) 0.0872(7) 0.054(2) Uani 1 1 d . . .
H6A H 0.1873 0.0911 0.1192 0.065 Uiso 1 1 calc R . .
H6B H 0.2178 0.0689 0.0040 0.065 Uiso 1 1 calc R . .
C7 C 0.7512(7) 0.1298(7) 0.2679(7) 0.049(2) Uani 1 1 d . . .
H7A H 0.8134 0.2000 0.3193 0.059 Uiso 1 1 calc R . .
H7B H 0.7817 0.0779 0.2101 0.059 Uiso 1 1 calc R . .
C8 C 0.7115(7) 0.0751(7) 0.3333(7) 0.052(2) Uani 1 1 d . . .
H8A H 0.6673 -0.0045 0.2803 0.062 Uiso 1 1 calc R . .
H8B H 0.7789 0.0746 0.3844 0.062 Uiso 1 1 calc R . .
C9 C 0.5683(7) 0.0594(8) 0.4278(7) 0.058(2) Uani 1 1 d . . .
H9A H 0.5265 0.1030 0.4788 0.069 Uiso 1 1 calc R . .
H9B H 0.6174 0.0298 0.4676 0.069 Uiso 1 1 calc R . .
C10 C 0.4840(7) -0.0381(8) 0.3223(7) 0.056(2) Uani 1 1 d . . .
H10A H 0.5219 -0.0975 0.2860 0.067 Uiso 1 1 calc R . .
H10B H 0.4199 -0.0715 0.3421 0.067 Uiso 1 1 calc R . .
C11 C 0.7132(7) 0.2378(8) 0.5014(8) 0.064(3) Uani 1 1 d . . .
H11A H 0.7846 0.2644 0.4867 0.077 Uiso 1 1 calc R . .
H11B H 0.7339 0.2207 0.5643 0.077 Uiso 1 1 calc R . .
C12 C 0.6510(7) 0.3314(8) 0.5351(7) 0.057(2) Uani 1 1 d . . .
H12A H 0.5871 0.3106 0.5626 0.069 Uiso 1 1 calc R . .
H12B H 0.7046 0.4033 0.5969 0.069 Uiso 1 1 calc R . .
C13 C 0.6910(7) 0.3276(7) -0.0327(8) 0.053(2) Uani 1 1 d . B .
C14 C 0.7024(11) 0.4210(9) -0.0639(8) 0.091(4) Uani 1 1 d . . .
C15A C 0.696(2) 0.381(2) -0.1851(18) 0.087(6) Uiso 0.50 1 d P B 1
H15A H 0.7741 0.3894 -0.1931 0.131 Uiso 0.50 1 calc PR B 1
H15B H 0.6587 0.4263 -0.2117 0.131 Uiso 0.50 1 calc PR B 1
H15C H 0.6529 0.3011 -0.2299 0.131 Uiso 0.50 1 calc PR B 1
C16A C 0.8522(19) 0.476(2) -0.011(2) 0.097(7) Uiso 0.50 1 d P B 1
H16A H 0.8764 0.4929 0.0680 0.146 Uiso 0.50 1 calc PR B 1
H16B H 0.8751 0.5457 -0.0156 0.146 Uiso 0.50 1 calc PR B 1
H16C H 0.8884 0.4201 -0.0555 0.146 Uiso 0.50 1 calc PR B 1
C15B C 0.5768(16) 0.3691(18) -0.1741(17) 0.079(6) Uiso 0.50 1 d P B 2
H15D H 0.5111 0.3500 -0.1490 0.118 Uiso 0.50 1 calc PR B 2
H15E H 0.5808 0.3011 -0.2386 0.118 Uiso 0.50 1 calc PR B 2
H15F H 0.5680 0.4271 -0.1965 0.118 Uiso 0.50 1 calc PR B 2
C16B C 0.782(2) 0.430(2) -0.120(2) 0.087(6) Uiso 0.50 1 d P B 2
H16D H 0.8588 0.4600 -0.0670 0.131 Uiso 0.50 1 calc PR B 2
H16E H 0.7685 0.4810 -0.1504 0.131 Uiso 0.50 1 calc PR B 2
H16F H 0.7748 0.3548 -0.1814 0.131 Uiso 0.50 1 calc PR B 2
C17 C 0.6709(10) 0.5206(10) 0.0081(10) 0.096(4) Uani 1 1 d . B .
H17A H 0.7196 0.5540 0.0857 0.143 Uiso 1 1 calc R . .
H17B H 0.5907 0.4988 0.0060 0.143 Uiso 1 1 calc R . .
H17C H 0.6812 0.5762 -0.0189 0.143 Uiso 1 1 calc R . .
C18 C 0.8246(8) 0.4633(9) 0.3602(8) 0.059(2) Uani 1 1 d . . .
C19 C 0.9123(8) 0.5697(9) 0.3784(8) 0.068(3) Uani 1 1 d . . .
C20 C 1.0039(9) 0.5330(11) 0.3162(10) 0.106(4) Uani 1 1 d . . .
H20A H 1.0515 0.5011 0.3532 0.160 Uiso 1 1 calc R . .
H20B H 1.0521 0.5990 0.3187 0.160 Uiso 1 1 calc R . .
H20C H 0.9657 0.4757 0.2374 0.160 Uiso 1 1 calc R . .
C21 C 0.9653(8) 0.6540(9) 0.5034(9) 0.086(3) Uani 1 1 d . . .
H21A H 1.0145 0.6218 0.5387 0.129 Uiso 1 1 calc R . .
H21B H 0.9045 0.6698 0.5400 0.129 Uiso 1 1 calc R . .
H21C H 1.0110 0.7245 0.5120 0.129 Uiso 1 1 calc R . .
C22 C 0.8382(9) 0.6256(10) 0.3231(10) 0.094(3) Uani 1 1 d . . .
H22A H 0.8873 0.6943 0.3312 0.140 Uiso 1 1 calc R . .
H22B H 0.7788 0.6453 0.3607 0.140 Uiso 1 1 calc R . .
H22C H 0.8022 0.5720 0.2428 0.140 Uiso 1 1 calc R . .
C23 C 0.8406(8) 0.0406(8) -0.2553(9) 0.058(2) Uani 1 1 d . . .
C24 C 0.9598(8) 0.0901(9) -0.2517(8) 0.064(2) Uani 1 1 d . . .
C25 C 0.9907(12) 0.2204(10) -0.1822(12) 0.140(6) Uani 1 1 d . . .
H25A H 0.9409 0.2495 -0.2209 0.210 Uiso 1 1 calc R . .
H25B H 1.0706 0.2526 -0.1741 0.210 Uiso 1 1 calc R . .
H25C H 0.9800 0.2420 -0.1073 0.210 Uiso 1 1 calc R . .
C26 C 0.9774(10) 0.0544(13) -0.3664(9) 0.139(6) Uani 1 1 d . . .
H26A H 0.9268 0.0805 -0.4077 0.208 Uiso 1 1 calc R . .
H26B H 0.9598 -0.0284 -0.4082 0.208 Uiso 1 1 calc R . .
H26C H 1.0571 0.0877 -0.3580 0.208 Uiso 1 1 calc R . .
C27 C 1.0400(10) 0.0485(16) -0.1877(14) 0.162(7) Uani 1 1 d . . .
H27A H 1.0223 -0.0343 -0.2299 0.242 Uiso 1 1 calc R . .
H27B H 1.0291 0.0715 -0.1128 0.242 Uiso 1 1 calc R . .
H27C H 1.1196 0.0819 -0.1797 0.242 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er1 0.0437(2) 0.0426(2) 0.0407(2) 0.01816(18) 0.01631(17) 0.01106(17)
Fe1 0.0461(7) 0.0441(7) 0.0412(7) 0.0181(6) 0.0159(6) 0.0107(6)
Fe2 0.0455(7) 0.0461(8) 0.0425(7) 0.0190(6) 0.0169(6) 0.0111(6)
O1 0.048(3) 0.053(4) 0.046(3) 0.025(3) 0.023(3) 0.024(3)
O2 0.051(4) 0.057(4) 0.048(3) 0.024(3) 0.014(3) 0.002(3)
O3 0.043(3) 0.039(3) 0.042(3) 0.016(3) 0.007(3) 0.009(3)
O4 0.044(3) 0.061(4) 0.040(3) 0.029(3) 0.014(3) 0.013(3)
O5 0.051(3) 0.044(3) 0.040(3) 0.020(3) 0.006(3) 0.009(3)
O6 0.047(3) 0.051(4) 0.046(3) 0.016(3) 0.013(3) 0.003(3)
O7 0.064(4) 0.055(4) 0.042(3) 0.024(3) 0.020(3) 0.014(3)
O8 0.058(3) 0.041(3) 0.044(3) 0.019(3) 0.011(3) 0.009(3)
O9 0.058(4) 0.042(4) 0.057(4) 0.011(3) 0.017(3) 0.006(3)
O10 0.060(4) 0.079(5) 0.046(4) 0.029(3) 0.031(3) 0.020(3)
O11 0.067(4) 0.090(6) 0.078(5) 0.032(5) 0.032(4) -0.008(4)
O12 0.070(4) 0.060(4) 0.059(4) 0.020(4) 0.019(4) -0.004(3)
N1 0.047(4) 0.048(4) 0.054(4) 0.022(4) 0.023(4) 0.015(3)
N2 0.048(4) 0.042(4) 0.050(4) 0.020(4) 0.018(4) 0.010(3)
N3 0.035(4) 0.060(5) 0.043(4) 0.019(4) 0.013(3) 0.008(3)
N4 0.053(5) 0.085(6) 0.056(5) 0.014(5) 0.016(4) 0.007(5)
N6 0.030(3) 0.060(5) 0.039(4) 0.023(4) 0.009(3) 0.012(3)
N7 0.093(7) 0.056(5) 0.044(5) 0.010(4) 0.036(5) 0.000(5)
N8 0.071(6) 0.122(8) 0.066(6) 0.028(6) 0.012(5) 0.053(6)
C1 0.062(6) 0.053(6) 0.068(7) 0.030(5) 0.026(5) 0.017(5)
C2 0.056(5) 0.049(6) 0.063(6) 0.020(5) 0.032(5) 0.019(5)
C3 0.064(6) 0.062(6) 0.068(6) 0.027(5) 0.036(5) 0.028(5)
C4 0.066(6) 0.066(7) 0.061(6) 0.028(5) 0.037(5) 0.023(5)
C5 0.050(5) 0.065(6) 0.066(6) 0.033(5) 0.021(5) 0.026(5)
C6 0.055(5) 0.041(5) 0.049(5) 0.009(4) 0.006(4) 0.016(4)
C7 0.048(5) 0.057(6) 0.048(5) 0.029(5) 0.017(4) 0.018(4)
C8 0.058(5) 0.052(6) 0.051(5) 0.028(5) 0.017(5) 0.017(5)
C9 0.051(5) 0.059(6) 0.056(6) 0.027(5) 0.007(4) 0.008(4)
C10 0.052(5) 0.064(7) 0.057(6) 0.038(6) 0.010(5) 0.007(5)
C11 0.043(5) 0.074(7) 0.065(6) 0.028(6) 0.014(5) 0.006(5)
C12 0.066(6) 0.056(6) 0.042(5) 0.016(5) 0.021(5) 0.013(5)
C13 0.059(5) 0.045(6) 0.063(6) 0.030(5) 0.027(5) 0.013(4)
C14 0.171(12) 0.059(7) 0.063(7) 0.035(6) 0.062(8) 0.037(7)
C17 0.119(10) 0.078(8) 0.115(10) 0.058(8) 0.041(8) 0.049(8)
C18 0.055(6) 0.064(7) 0.057(6) 0.035(6) 0.000(5) 0.012(5)
C19 0.066(6) 0.068(7) 0.053(6) 0.019(6) 0.015(5) 0.008(5)
C20 0.088(8) 0.110(10) 0.126(10) 0.047(9) 0.070(8) 0.025(7)
C21 0.059(6) 0.075(8) 0.086(8) 0.016(7) 0.009(6) 0.003(5)
C22 0.095(8) 0.081(8) 0.112(9) 0.062(8) 0.018(7) 0.012(7)
C23 0.058(6) 0.042(6) 0.064(7) 0.020(5) 0.017(5) 0.005(5)
C24 0.061(6) 0.072(7) 0.076(7) 0.045(6) 0.029(5) 0.019(5)
C25 0.124(11) 0.085(11) 0.188(16) 0.048(11) 0.080(12) -0.017(9)
C26 0.090(9) 0.209(17) 0.090(9) 0.051(10) 0.057(8) 0.001(10)
C27 0.076(9) 0.28(2) 0.205(17) 0.164(18) 0.057(10) 0.074(12)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Er1 O4 2.240(4) . ?
Er1 O3 2.268(5) . ?
Er1 O5 2.285(5) . ?
Er1 O1 2.299(5) . ?
Er1 O2 2.332(5) . ?
Er1 O6 2.377(6) . ?
Er1 N1 2.580(6) . ?
Er1 N2 2.583(6) . ?
Er1 Fe2 3.3642(14) 2_655 ?
Er1 Fe1 3.3668(11) . ?
Fe1 O1 1.930(4) . ?
Fe1 O4 1.940(5) . ?
Fe1 O9 1.978(6) . ?
Fe1 O7 2.065(5) . ?
Fe1 N6 2.109(7) . ?
Fe1 N3 2.112(6) . ?
Fe2 O5 1.946(5) 2_655 ?
Fe2 O3 1.957(5) 2_655 ?
Fe2 O10 1.958(5) . ?
Fe2 O8 2.033(5) . ?
Fe2 N3 2.110(7) . ?
Fe2 N6 2.125(6) . ?
Fe2 Er1 3.3641(14) 2_655 ?
O1 C1 1.451(9) . ?
O2 C4 1.451(10) . ?
O2 H21 0.91(4) . ?
O3 C6 1.441(9) . ?
O3 Fe2 1.957(5) 2_655 ?
O4 C7 1.462(9) . ?
O5 C10 1.411(9) . ?
O5 Fe2 1.946(5) 2_655 ?
O6 C12 1.405(9) . ?
O6 H61 0.88(4) . ?
O7 C13 1.259(9) . ?
O8 C13 1.260(9) . ?
O9 C18 1.281(11) . ?
O10 C23 1.262(10) . ?
O11 C23 1.289(10) . ?
O12 C18 1.256(10) . ?
N1 C2 1.479(10) . ?
N1 C3 1.488(9) . ?
N1 C5 1.499(10) . ?
N2 C8 1.466(9) . ?
N2 C9 1.467(9) . ?
N2 C11 1.471(11) . ?
N3 N4 1.182(9) . ?
N4 N5B 1.209(16) . ?
N4 N5A 1.209(19) . ?
N6 N7 1.232(11) . ?
N7 N8 1.217(11) . ?
C1 C2 1.515(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.495(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.510(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.495(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.508(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.538(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.508(11) . ?
C14 C16B 1.37(2) . ?
C14 C17 1.453(13) . ?
C14 C15A 1.49(2) . ?
C14 C15B 1.75(2) . ?
C14 C16A 1.76(2) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.557(13) . ?
C19 C21 1.524(13) . ?
C19 C20 1.559(12) . ?
C19 C22 1.573(14) . ?
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 C24 1.501(12) . ?
C24 C26 1.504(13) . ?
C24 C27 1.541(14) . ?
C24 C25 1.544(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
O4 Er1 O3 107.78(18) . . ?
O4 Er1 O5 96.01(18) . . ?
O3 Er1 O5 67.94(17) . . ?
O4 Er1 O1 66.50(17) . . ?
O3 Er1 O1 95.77(18) . . ?
O5 Er1 O1 152.04(17) . . ?
O4 Er1 O2 153.97(18) . . ?
O3 Er1 O2 92.75(19) . . ?
O5 Er1 O2 76.67(19) . . ?
O1 Er1 O2 128.44(19) . . ?
O4 Er1 O6 91.50(18) . . ?
O3 Er1 O6 154.87(18) . . ?
O5 Er1 O6 127.18(18) . . ?
O1 Er1 O6 76.92(18) . . ?
O2 Er1 O6 74.35(18) . . ?
O4 Er1 N1 132.38(18) . . ?
O3 Er1 N1 68.7(2) . . ?
O5 Er1 N1 122.47(19) . . ?
O1 Er1 N1 66.73(17) . . ?
O2 Er1 N1 69.6(2) . . ?
O6 Er1 N1 86.5(2) . . ?
O4 Er1 N2 69.26(17) . . ?
O3 Er1 N2 133.04(19) . . ?
O5 Er1 N2 65.95(19) . . ?
O1 Er1 N2 121.84(18) . . ?
O2 Er1 N2 85.10(19) . . ?
O6 Er1 N2 68.4(2) . . ?
N1 Er1 N2 148.5(2) . . ?
O4 Er1 Fe2 101.76(14) . 2_655 ?
O3 Er1 Fe2 34.14(13) . 2_655 ?
O5 Er1 Fe2 33.97(12) . 2_655 ?
O1 Er1 Fe2 125.15(13) . 2_655 ?
O2 Er1 Fe2 86.16(15) . 2_655 ?
O6 Er1 Fe2 157.37(12) . 2_655 ?
N1 Er1 Fe2 97.58(15) . 2_655 ?
N2 Er1 Fe2 99.07(15) . 2_655 ?
O4 Er1 Fe1 33.41(13) . . ?
O3 Er1 Fe1 99.85(12) . . ?
O5 Er1 Fe1 124.01(12) . . ?
O1 Er1 Fe1 33.59(11) . . ?
O2 Er1 Fe1 158.69(15) . . ?
O6 Er1 Fe1 87.32(12) . . ?
N1 Er1 Fe1 99.02(13) . . ?
N2 Er1 Fe1 98.39(13) . . ?
Fe2 Er1 Fe1 113.78(3) 2_655 . ?
O1 Fe1 O4 80.1(2) . . ?
O1 Fe1 O9 98.1(2) . . ?
O4 Fe1 O9 97.6(2) . . ?
O1 Fe1 O7 94.8(2) . . ?
O4 Fe1 O7 172.7(2) . . ?
O9 Fe1 O7 88.2(2) . . ?
O1 Fe1 N6 93.8(2) . . ?
O4 Fe1 N6 88.9(2) . . ?
O9 Fe1 N6 167.3(2) . . ?
O7 Fe1 N6 86.3(2) . . ?
O1 Fe1 N3 169.2(3) . . ?
O4 Fe1 N3 93.8(2) . . ?
O9 Fe1 N3 91.5(2) . . ?
O7 Fe1 N3 90.4(2) . . ?
N6 Fe1 N3 77.1(2) . . ?
O1 Fe1 Er1 41.21(15) . . ?
O4 Fe1 Er1 39.47(14) . . ?
O9 Fe1 Er1 105.80(16) . . ?
O7 Fe1 Er1 134.57(15) . . ?
N6 Fe1 Er1 86.19(16) . . ?
N3 Fe1 Er1 130.97(18) . . ?
O5 Fe2 O3 81.3(2) 2_655 2_655 ?
O5 Fe2 O10 102.1(2) 2_655 . ?
O3 Fe2 O10 96.3(2) 2_655 . ?
O5 Fe2 O8 92.0(2) 2_655 . ?
O3 Fe2 O8 172.7(2) 2_655 . ?
O10 Fe2 O8 87.9(2) . . ?
O5 Fe2 N3 168.9(2) 2_655 . ?
O3 Fe2 N3 96.6(2) 2_655 . ?
O10 Fe2 N3 89.0(2) . . ?
O8 Fe2 N3 89.4(2) . . ?
O5 Fe2 N6 92.3(2) 2_655 . ?
O3 Fe2 N6 91.3(2) 2_655 . ?
O10 Fe2 N6 164.6(3) . . ?
O8 Fe2 N6 86.0(2) . . ?
N3 Fe2 N6 76.8(2) . . ?
O5 Fe2 Er1 41.00(15) 2_655 2_655 ?
O3 Fe2 Er1 40.55(15) 2_655 2_655 ?
O10 Fe2 Er1 105.41(19) . 2_655 ?
O8 Fe2 Er1 132.52(16) . 2_655 ?
N3 Fe2 Er1 135.09(18) . 2_655 ?
N6 Fe2 Er1 89.10(18) . 2_655 ?
C1 O1 Fe1 129.2(4) . . ?
C1 O1 Er1 125.6(4) . . ?
Fe1 O1 Er1 105.2(2) . . ?
C4 O2 Er1 116.2(4) . . ?
C4 O2 H21 108(6) . . ?
Er1 O2 H21 110(6) . . ?
C6 O3 Fe2 119.1(5) . 2_655 ?
C6 O3 Er1 125.4(5) . . ?
Fe2 O3 Er1 105.3(2) 2_655 . ?
C7 O4 Fe1 121.2(4) . . ?
C7 O4 Er1 124.0(4) . . ?
Fe1 O4 Er1 107.1(2) . . ?
C10 O5 Fe2 128.7(5) . 2_655 ?
C10 O5 Er1 126.1(5) . . ?
Fe2 O5 Er1 105.0(2) 2_655 . ?
C12 O6 Er1 116.7(5) . . ?
C12 O6 H61 106(6) . . ?
Er1 O6 H61 116(6) . . ?
C13 O7 Fe1 131.0(6) . . ?
C13 O8 Fe2 133.6(5) . . ?
C18 O9 Fe1 134.0(6) . . ?
C23 O10 Fe2 138.3(6) . . ?
C2 N1 C3 112.4(7) . . ?
C2 N1 C5 111.0(6) . . ?
C3 N1 C5 112.1(6) . . ?
C2 N1 Er1 105.0(5) . . ?
C3 N1 Er1 109.7(5) . . ?
C5 N1 Er1 106.1(4) . . ?
C8 N2 C9 110.9(6) . . ?
C8 N2 C11 109.5(6) . . ?
C9 N2 C11 112.0(6) . . ?
C8 N2 Er1 106.9(4) . . ?
C9 N2 Er1 105.7(4) . . ?
C11 N2 Er1 111.7(5) . . ?
N4 N3 Fe2 127.8(6) . . ?
N4 N3 Fe1 125.8(6) . . ?
Fe2 N3 Fe1 100.2(3) . . ?
N3 N4 N5B 161.7(13) . . ?
N3 N4 N5A 161.4(14) . . ?
N5B N4 N5A 37.0(10) . . ?
N7 N6 Fe1 117.4(6) . . ?
N7 N6 Fe2 118.0(5) . . ?
Fe1 N6 Fe2 99.8(3) . . ?
N8 N7 N6 177.1(9) . . ?
O1 C1 C2 108.1(6) . . ?
O1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
O1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N1 C2 C1 112.6(7) . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C4 112.0(7) . . ?
N1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O2 C4 C3 109.3(7) . . ?
O2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 C6 111.7(7) . . ?
N1 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
O3 C6 C5 107.7(7) . . ?
O3 C6 H6A 110.2 . . ?
C5 C6 H6A 110.2 . . ?
O3 C6 H6B 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
O4 C7 C8 110.1(6) . . ?
O4 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
O4 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
N2 C8 C7 112.1(6) . . ?
N2 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 C10 110.6(6) . . ?
N2 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O5 C10 C9 109.7(7) . . ?
O5 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
O5 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C12 110.7(7) . . ?
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 . . ?
O6 C12 C11 109.8(6) . . ?
O6 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O6 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O7 C13 O8 124.1(7) . . ?
O7 C13 C14 118.3(8) . . ?
O8 C13 C14 117.5(7) . . ?
C16B C14 C17 120.6(13) . . ?
C16B C14 C15A 46.0(11) . . ?
C17 C14 C15A 125.6(12) . . ?
C16B C14 C13 117.8(12) . . ?
C17 C14 C13 115.6(7) . . ?
C15A C14 C13 113.6(11) . . ?
C16B C14 C15B 99.8(13) . . ?
C17 C14 C15B 94.2(11) . . ?
C15A C14 C15B 54.7(10) . . ?
C13 C14 C15B 100.7(10) . . ?
C16B C14 C16A 50.5(12) . . ?
C17 C14 C16A 98.5(11) . . ?
C15A C14 C16A 96.4(12) . . ?
C13 C14 C16A 98.0(10) . . ?
C15B C14 C16A 150.1(11) . . ?
C14 C15A H15A 109.5 . . ?
C14 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A 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 C15B H15D 109.5 . . ?
C14 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 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 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O12 C18 O9 129.7(9) . . ?
O12 C18 C19 116.1(9) . . ?
O9 C18 C19 114.2(8) . . ?
C21 C19 C18 111.4(7) . . ?
C21 C19 C20 112.5(8) . . ?
C18 C19 C20 109.9(9) . . ?
C21 C19 C22 108.4(9) . . ?
C18 C19 C22 104.1(8) . . ?
C20 C19 C22 110.2(8) . . ?
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 125.9(8) . . ?
O10 C23 C24 116.6(9) . . ?
O11 C23 C24 117.5(8) . . ?
C23 C24 C26 113.7(9) . . ?
C23 C24 C27 106.4(8) . . ?
C26 C24 C27 108.9(10) . . ?
C23 C24 C25 109.3(8) . . ?
C26 C24 C25 110.7(10) . . ?
C27 C24 C25 107.6(11) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.115

data_2
_database_code_depnum_ccdc_archive 'CCDC 858957'
#TrackingRef '- cif_revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H106 Fe4 Lu2 N16 O24'
_chemical_formula_weight         1936.89

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'

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.345(2)
_cell_length_b                   13.741(2)
_cell_length_c                   13.7745(10)
_cell_angle_alpha                115.97(3)
_cell_angle_beta                 100.368(12)
_cell_angle_gamma                99.465(12)
_cell_volume                     1986.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7066
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      24.08

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5627
_exptl_absorpt_correction_T_max  0.8544
_exptl_absorpt_process_details   'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'

_exptl_special_details           
;
DFIX 0.88 0.04 O2 H2 O6 H6
DFIX 1.43 0.02 C14 C15 C14 C16A C14 C16B C14 C17A C14 C17B
SADI C16A C16B C17A C17B

;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            STOE
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14188
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_sigmaI/netI    0.1747
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         26.82
_reflns_number_total             8380
_reflns_number_gt                4138
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8380
_refine_ls_number_parameters     452
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1631
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0734(11) 0.0534(10) 0.0436(8) 0.0185(7) 0.0251(8) 0.0160(8)
Fe2 0.0730(11) 0.0503(9) 0.0429(8) 0.0175(7) 0.0230(8) 0.0140(8)
Lu1 0.0703(3) 0.0493(3) 0.0405(2) 0.01505(19) 0.0226(2) 0.0145(2)
C1 0.079(9) 0.063(8) 0.073(8) 0.037(7) 0.019(7) 0.013(7)
C2 0.102(11) 0.055(8) 0.071(8) 0.011(6) 0.042(8) 0.022(7)
C3 0.072(9) 0.071(8) 0.093(10) 0.039(8) 0.045(8) 0.030(7)
C4 0.100(11) 0.087(10) 0.057(8) 0.008(7) 0.036(8) 0.019(9)
C5 0.056(7) 0.064(8) 0.078(8) 0.024(7) 0.027(6) 0.018(6)
C6 0.099(11) 0.066(8) 0.069(8) 0.028(7) 0.025(8) 0.039(8)
C7 0.084(9) 0.074(8) 0.043(6) 0.031(6) 0.023(6) 0.020(7)
C8 0.065(8) 0.062(7) 0.049(6) 0.026(6) 0.023(6) 0.024(6)
C9 0.093(10) 0.049(7) 0.041(6) 0.010(5) 0.008(6) 0.013(6)
C10 0.075(9) 0.075(9) 0.052(7) 0.014(6) 0.015(6) 0.009(7)
C11 0.106(11) 0.069(8) 0.044(6) 0.029(6) 0.015(7) 0.022(7)
C12 0.091(10) 0.063(8) 0.053(7) 0.030(6) 0.020(7) 0.004(7)
C13 0.104(11) 0.062(8) 0.060(7) 0.027(7) 0.032(7) 0.013(7)
C14 0.20(2) 0.070(10) 0.072(9) 0.044(8) 0.058(11) 0.046(11)
C15 0.169(19) 0.089(12) 0.138(16) 0.065(12) 0.060(15) 0.074(13)
O12 0.077(6) 0.070(6) 0.059(5) 0.012(4) 0.016(5) 0.000(5)
C19 0.099(11) 0.086(10) 0.066(8) 0.028(8) 0.027(8) 0.002(9)
C20 0.114(15) 0.130(16) 0.124(15) 0.069(13) 0.020(12) -0.021(12)
C21 0.105(12) 0.091(11) 0.070(9) 0.001(8) 0.014(8) -0.033(9)
C22 0.113(14) 0.111(14) 0.123(14) 0.009(11) 0.060(12) -0.027(11)
C23 0.130(13) 0.064(8) 0.055(8) 0.027(7) 0.038(8) 0.013(8)
C24 0.085(9) 0.070(8) 0.076(8) 0.036(7) 0.036(7) 0.033(7)
C26 0.153(19) 0.110(16) 0.145(18) 0.021(13) 0.085(15) -0.006(13)
N1 0.067(6) 0.050(5) 0.056(5) 0.021(4) 0.023(5) 0.026(5)
N2 0.098(8) 0.061(6) 0.038(5) 0.011(4) 0.032(5) 0.006(6)
N3 0.081(8) 0.052(6) 0.054(6) 0.021(5) 0.031(5) 0.021(5)
N4 0.065(8) 0.111(10) 0.066(7) 0.033(7) 0.025(6) 0.032(7)
N6 0.071(7) 0.058(6) 0.042(5) 0.018(4) 0.023(5) 0.017(5)
N7 0.095(10) 0.079(8) 0.061(7) 0.018(6) 0.039(7) 0.020(7)
N8 0.076(9) 0.152(14) 0.079(9) 0.038(9) 0.011(7) 0.046(9)
O1 0.087(6) 0.047(4) 0.046(4) 0.025(3) 0.020(4) 0.023(4)
O2 0.082(6) 0.073(6) 0.043(4) 0.012(4) 0.019(4) 0.008(5)
O3 0.076(6) 0.059(5) 0.053(4) 0.020(4) 0.021(4) 0.016(4)
O4 0.077(6) 0.060(5) 0.041(4) 0.011(4) 0.024(4) 0.021(4)
O5 0.069(5) 0.078(5) 0.043(4) 0.030(4) 0.015(4) 0.000(4)
O6 0.071(5) 0.069(5) 0.045(4) 0.019(4) 0.026(4) 0.012(4)
O7 0.085(6) 0.063(5) 0.047(4) 0.023(4) 0.022(4) 0.014(4)
O8 0.089(6) 0.045(4) 0.055(4) 0.022(4) 0.032(4) 0.017(4)
O9 0.085(6) 0.050(5) 0.058(5) 0.015(4) 0.019(4) 0.014(4)
O10 0.077(6) 0.080(6) 0.061(5) 0.034(5) 0.030(4) 0.024(5)
O11 0.099(7) 0.105(8) 0.060(6) 0.012(5) 0.038(5) 0.006(6)
C18 0.091(10) 0.065(8) 0.072(9) 0.038(7) 0.028(8) 0.028(7)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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
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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 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_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) .

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.031
_refine_diff_density_min         -2.403
_refine_diff_density_rms         0.169