# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_151204b
_database_code_depnum_ccdc_archive 'CCDC 1469569'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H25 Fe2 La N2 O8'
_chemical_formula_sum            'C36 H25 Fe2 La N2 O8'
_chemical_formula_weight         864.19
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6901(9)
_cell_length_b                   12.0958(11)
_cell_length_c                   13.7122(12)
_cell_angle_alpha                94.4270(10)
_cell_angle_beta                 109.263(2)
_cell_angle_gamma                117.662(3)
_cell_volume                     1558.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.632
_cell_measurement_theta_min      2.381
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.480
_exptl_absorpt_coefficient_mu    2.324
_exptl_absorpt_correction_T_max  0.7679
_exptl_absorpt_correction_T_min  0.4801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9999
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5212
_reflns_number_total             7299
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         5.204
_refine_diff_density_min         -2.116
_refine_diff_density_rms         0.314
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1660P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.b Tetrahedral OH refined with riding coordinates:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.19958(5) 0.64140(5) 0.61654(4) 0.02561(19) Uani 1 1 d . . . . .
Fe1 Fe 0.15040(13) 0.23895(12) 0.74864(10) 0.0295(3) Uani 1 1 d . . . . .
Fe2 Fe 0.77320(14) 0.65584(13) 0.75043(12) 0.0323(3) Uani 1 1 d . . . . .
O1 O 0.0476(7) 0.4049(6) 0.5511(5) 0.0329(14) Uani 1 1 d . . . . .
O2 O -0.1339(7) 0.2050(7) 0.4734(6) 0.0398(17) Uani 1 1 d . . . . .
O3 O 0.2259(7) 0.5749(7) 0.7906(6) 0.0379(16) Uani 1 1 d . . . . .
O4 O 0.4215(7) 0.5916(8) 0.9103(7) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.4612 0.6553 0.8900 0.075 Uiso 1 1 calc R . . . .
O5 O 0.4240(7) 0.6311(7) 0.6822(6) 0.0444(18) Uani 1 1 d . . . . .
O6 O 0.5716(8) 0.7654(7) 0.8483(7) 0.0476(19) Uani 1 1 d . . . . .
O7 O 0.9977(7) 0.5939(7) 0.6639(6) 0.0374(16) Uani 1 1 d . . . . .
O8 O 0.7898(7) 0.4162(7) 0.5549(6) 0.0394(16) Uani 1 1 d . . . . .
N1 N 0.4340(8) 0.8632(8) 0.6260(6) 0.0313(17) Uani 1 1 d . . . . .
N2 N 0.3208(9) 0.8642(8) 0.7716(7) 0.0378(19) Uani 1 1 d . . . . .
C1 C -0.0051(10) 0.2823(9) 0.5361(7) 0.0281(18) Uani 1 1 d . . . . .
C2 C 0.0852(10) 0.2332(9) 0.5904(8) 0.0310(19) Uani 1 1 d . . . . .
C3 C 0.0370(11) 0.1044(9) 0.6039(8) 0.036(2) Uani 1 1 d . . . . .
H3 H -0.0571 0.0375 0.5790 0.043 Uiso 1 1 calc R . . . .
C4 C 0.1559(11) 0.0973(10) 0.6608(9) 0.039(2) Uani 1 1 d . . . . .
H4A H 0.1544 0.0246 0.6796 0.047 Uiso 1 1 calc R . . . .
C5 C 0.2788(11) 0.2195(10) 0.6848(8) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.3718 0.2407 0.7224 0.046 Uiso 1 1 calc R . . . .
C6 C 0.2365(10) 0.3050(10) 0.6418(8) 0.034(2) Uani 1 1 d . . . . .
H6 H 0.2964 0.3913 0.6465 0.041 Uiso 1 1 calc R . . . .
C7 C 0.2879(10) 0.5280(9) 0.8504(7) 0.031(2) Uani 1 1 d . . . . .
C8 C 0.2087(10) 0.3976(9) 0.8606(7) 0.0302(19) Uani 1 1 d . . . . .
C9 C 0.0580(10) 0.3154(10) 0.8109(9) 0.038(2) Uani 1 1 d . . . . .
H9 H -0.0063 0.3379 0.7728 0.046 Uiso 1 1 calc R . . . .
C10 C 0.0242(12) 0.1925(11) 0.8306(10) 0.046(3) Uani 1 1 d . . . . .
H10 H -0.0665 0.1197 0.8067 0.056 Uiso 1 1 calc R . . . .
C11 C 0.1514(12) 0.2003(11) 0.8922(8) 0.041(2) Uani 1 1 d . . . . .
H11 H 0.1592 0.1339 0.9175 0.050 Uiso 1 1 calc R . . . .
C12 C 0.2664(11) 0.3261(10) 0.9097(7) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.3623 0.3560 0.9467 0.041 Uiso 1 1 calc R . . . .
C13 C 0.5459(10) 0.7134(9) 0.7533(9) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.6698(10) 0.7533(10) 0.7286(9) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.6711(13) 0.7080(13) 0.6297(11) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.5919 0.6515 0.5667 0.062 Uiso 1 1 calc R . . . .
C16 C 0.8141(14) 0.7646(14) 0.6449(12) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.8446 0.7513 0.5928 0.071 Uiso 1 1 calc R . . . .
C17 C 0.9028(13) 0.8435(12) 0.7502(12) 0.055(3) Uani 1 1 d . . . . .
H17 H 1.0015 0.8907 0.7803 0.065 Uiso 1 1 calc R . . . .
C18 C 0.8153(11) 0.8386(10) 0.8028(10) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.8468 0.8832 0.8735 0.052 Uiso 1 1 calc R . . . .
C19 C 0.8724(9) 0.5091(10) 0.6417(8) 0.034(2) Uani 1 1 d . . . . .
C20 C 0.8140(10) 0.5145(9) 0.7217(8) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.8969(11) 0.5888(10) 0.8319(9) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.9955 0.6355 0.8662 0.049 Uiso 1 1 calc R . . . .
C22 C 0.8053(13) 0.5795(12) 0.8793(9) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.8319 0.6186 0.9504 0.058 Uiso 1 1 calc R . . . .
C23 C 0.6640(13) 0.4997(11) 0.7995(11) 0.049(3) Uani 1 1 d . . . . .
H23 H 0.5820 0.4784 0.8095 0.059 Uiso 1 1 calc R . . . .
C24 C 0.6691(10) 0.4579(10) 0.7019(9) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.5917 0.4035 0.6372 0.044 Uiso 1 1 calc R . . . .
C25 C 0.4974(10) 0.8590(11) 0.5619(9) 0.039(2) Uani 1 1 d . . . . .
H25 H 0.4592 0.7806 0.5126 0.047 Uiso 1 1 calc R . . . .
C26 C 0.6208(12) 0.9693(13) 0.5660(10) 0.051(3) Uani 1 1 d . . . . .
H26 H 0.6615 0.9641 0.5193 0.062 Uiso 1 1 calc R . . . .
C27 C 0.6784(12) 1.0837(12) 0.6405(11) 0.055(3) Uani 1 1 d . . . . .
H27 H 0.7567 1.1582 0.6425 0.066 Uiso 1 1 calc R . . . .
C28 C 0.6212(12) 1.0891(11) 0.7123(10) 0.051(3) Uani 1 1 d . . . . .
C29 C 0.4984(9) 0.9739(9) 0.7029(8) 0.035(2) Uani 1 1 d . . . . .
C30 C 0.4347(10) 0.9756(9) 0.7797(8) 0.035(2) Uani 1 1 d . . . . .
C31 C 0.4940(12) 1.0907(10) 0.8579(10) 0.049(3) Uani 1 1 d . . . . .
C32 C 0.4314(14) 1.0905(12) 0.9274(11) 0.060(4) Uani 1 1 d . . . . .
H32 H 0.4677 1.1666 0.9789 0.071 Uiso 1 1 calc R . . . .
C33 C 0.3161(14) 0.9784(13) 0.9205(10) 0.058(3) Uani 1 1 d . . . . .
H33 H 0.2736 0.9757 0.9676 0.070 Uiso 1 1 calc R . . . .
C34 C 0.2636(13) 0.8664(11) 0.8389(9) 0.048(3) Uani 1 1 d . . . . .
H34 H 0.1840 0.7900 0.8328 0.057 Uiso 1 1 calc R . . . .
C35 C 0.6781(14) 1.2044(12) 0.7969(14) 0.070(4) Uani 1 1 d . . . . .
H35 H 0.7597 1.2798 0.8045 0.084 Uiso 1 1 calc R . . . .
C36 C 0.6190(14) 1.2068(11) 0.8635(13) 0.065(4) Uani 1 1 d . . . . .
H36 H 0.6579 1.2838 0.9148 0.078 Uiso 1 1 calc R . . . .


_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
La1 La1 4.1643(10) 2_566 ?
La1 O1 2.445(6) . ?
La1 O1 2.804(7) 2_566 ?
La1 O2 2.573(7) 2_566 ?
La1 O3 2.546(7) . ?
La1 O5 2.544(7) . ?
La1 O7 2.476(6) 1_455 ?
La1 O8 2.459(7) 2_666 ?
La1 N1 2.758(8) . ?
La1 N2 2.716(8) . ?
La1 C1 3.083(8) 2_566 ?
Fe1 C2 2.033(10) . ?
Fe1 C3 2.027(10) . ?
Fe1 C4 2.056(10) . ?
Fe1 C5 2.059(10) . ?
Fe1 C6 2.051(10) . ?
Fe1 C8 2.036(9) . ?
Fe1 C9 2.041(10) . ?
Fe1 C10 2.044(11) . ?
Fe1 C11 2.056(10) . ?
Fe1 C12 2.041(9) . ?
Fe2 C14 2.020(10) . ?
Fe2 C15 2.030(12) . ?
Fe2 C16 2.054(12) . ?
Fe2 C17 2.064(12) . ?
Fe2 C18 2.039(11) . ?
Fe2 C20 2.020(10) . ?
Fe2 C21 2.040(11) . ?
Fe2 C22 2.062(12) . ?
Fe2 C23 2.043(11) . ?
Fe2 C24 2.042(10) . ?
O1 La1 2.804(6) 2_566 ?
O1 C1 1.281(11) . ?
O2 La1 2.573(7) 2_566 ?
O2 C1 1.263(11) . ?
O3 C7 1.257(11) . ?
O4 H4 0.8200 . ?
O4 C7 1.283(11) . ?
O5 C13 1.260(12) . ?
O6 C13 1.274(13) . ?
O7 La1 2.476(6) 1_655 ?
O7 C19 1.246(11) . ?
O8 La1 2.459(7) 2_666 ?
O8 C19 1.280(12) . ?
N1 C25 1.335(12) . ?
N1 C29 1.339(12) . ?
N2 C30 1.347(13) . ?
N2 C34 1.311(14) . ?
C1 La1 3.083(8) 2_566 ?
C1 C2 1.467(12) . ?
C2 C3 1.441(13) . ?
C2 C6 1.428(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(14) . ?
C4 H4A 0.9300 . ?
C4 C5 1.413(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.427(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.459(14) . ?
C8 C9 1.426(13) . ?
C8 C12 1.410(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.423(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.401(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.419(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.464(13) . ?
C14 C15 1.430(16) . ?
C14 C18 1.435(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.412(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.397(19) . ?
C17 H17 0.9300 . ?
C17 C18 1.418(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.483(13) . ?
C20 C21 1.430(14) . ?
C20 C24 1.415(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.422(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.424(15) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.418(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(19) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(19) . ?
C28 C29 1.419(14) . ?
C28 C35 1.45(2) . ?
C29 C30 1.481(15) . ?
C30 C31 1.397(15) . ?
C31 C32 1.380(19) . ?
C31 C36 1.454(18) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(19) . ?
C33 H33 0.9300 . ?
C33 C34 1.415(16) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.32(2) . ?
C36 H36 0.9300 . ?

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 La1 La1 34.59(13) 2_566 2_566 ?
O1 La1 La1 40.63(15) . 2_566 ?
O1 La1 O1 75.2(2) . 2_566 ?
O1 La1 O2 123.0(2) . 2_566 ?
O1 La1 O3 77.7(2) . . ?
O1 La1 O5 92.2(2) . . ?
O1 La1 O7 76.3(2) . 1_455 ?
O1 La1 O8 74.9(2) . 2_666 ?
O1 La1 N1 147.8(2) . . ?
O1 La1 N2 149.3(3) . . ?
O1 La1 C1 99.8(2) . 2_566 ?
O1 La1 C1 24.5(2) 2_566 2_566 ?
O2 La1 La1 82.50(15) 2_566 2_566 ?
O2 La1 O1 48.02(19) 2_566 2_566 ?
O2 La1 N1 67.7(2) 2_566 . ?
O2 La1 N2 72.5(2) 2_566 . ?
O2 La1 C1 23.7(2) 2_566 2_566 ?
O3 La1 La1 107.21(16) . 2_566 ?
O3 La1 O1 128.6(2) . 2_566 ?
O3 La1 O2 138.7(2) . 2_566 ?
O3 La1 N1 115.5(2) . . ?
O3 La1 N2 75.0(2) . . ?
O3 La1 C1 136.8(2) . 2_566 ?
O5 La1 La1 127.42(18) . 2_566 ?
O5 La1 O1 150.4(2) . 2_566 ?
O5 La1 O2 133.6(2) . 2_566 ?
O5 La1 O3 72.2(2) . . ?
O5 La1 N1 66.9(2) . . ?
O5 La1 N2 92.8(3) . . ?
O5 La1 C1 150.4(2) . 2_566 ?
O7 La1 La1 64.43(16) 1_455 2_566 ?
O7 La1 O1 64.2(2) 1_455 2_566 ?
O7 La1 O2 82.5(2) 1_455 2_566 ?
O7 La1 O3 67.4(2) 1_455 . ?
O7 La1 O5 139.5(2) 1_455 . ?
O7 La1 N1 135.5(2) 1_455 . ?
O7 La1 N2 80.3(3) 1_455 . ?
O7 La1 C1 70.1(2) 1_455 2_566 ?
O8 La1 La1 68.66(15) 2_666 2_566 ?
O8 La1 O1 71.7(2) 2_666 2_566 ?
O8 La1 O2 82.0(2) 2_666 2_566 ?
O8 La1 O3 139.2(2) 2_666 . ?
O8 La1 O5 79.2(3) 2_666 . ?
O8 La1 O7 132.0(2) 2_666 1_455 ?
O8 La1 N1 77.1(2) 2_666 . ?
O8 La1 N2 135.7(3) 2_666 . ?
O8 La1 C1 77.9(2) 2_666 2_566 ?
N1 La1 La1 137.21(16) . 2_566 ?
N1 La1 O1 110.6(2) . 2_566 ?
N1 La1 C1 89.7(2) . 2_566 ?
N2 La1 La1 139.07(18) . 2_566 ?
N2 La1 O1 111.9(2) . 2_566 ?
N2 La1 N1 60.0(2) . . ?
N2 La1 C1 90.6(2) . 2_566 ?
C1 La1 La1 59.14(17) 2_566 2_566 ?
C2 Fe1 C4 68.5(4) . . ?
C2 Fe1 C5 68.3(4) . . ?
C2 Fe1 C6 40.9(4) . . ?
C2 Fe1 C8 120.2(4) . . ?
C2 Fe1 C9 106.8(4) . . ?
C2 Fe1 C10 125.0(4) . . ?
C2 Fe1 C11 162.2(4) . . ?
C2 Fe1 C12 155.3(4) . . ?
C3 Fe1 C2 41.6(4) . . ?
C3 Fe1 C4 40.0(4) . . ?
C3 Fe1 C5 67.8(4) . . ?
C3 Fe1 C6 69.1(4) . . ?
C3 Fe1 C8 156.1(4) . . ?
C3 Fe1 C9 120.5(4) . . ?
C3 Fe1 C10 107.4(5) . . ?
C3 Fe1 C11 125.1(4) . . ?
C3 Fe1 C12 161.9(4) . . ?
C4 Fe1 C5 40.2(4) . . ?
C6 Fe1 C4 68.4(4) . . ?
C6 Fe1 C5 40.7(4) . . ?
C6 Fe1 C11 156.1(4) . . ?
C8 Fe1 C4 162.4(4) . . ?
C8 Fe1 C5 125.6(4) . . ?
C8 Fe1 C6 107.3(4) . . ?
C8 Fe1 C9 40.9(4) . . ?
C8 Fe1 C10 68.5(4) . . ?
C8 Fe1 C11 67.7(4) . . ?
C8 Fe1 C12 40.5(4) . . ?
C9 Fe1 C4 155.5(4) . . ?
C9 Fe1 C5 162.5(4) . . ?
C9 Fe1 C6 124.8(4) . . ?
C9 Fe1 C10 40.8(4) . . ?
C9 Fe1 C11 67.8(4) . . ?
C9 Fe1 C12 68.6(4) . . ?
C10 Fe1 C4 120.9(5) . . ?
C10 Fe1 C5 155.7(4) . . ?
C10 Fe1 C6 162.2(4) . . ?
C10 Fe1 C11 40.0(5) . . ?
C11 Fe1 C4 108.9(4) . . ?
C11 Fe1 C5 121.9(4) . . ?
C12 Fe1 C4 125.7(4) . . ?
C12 Fe1 C5 108.3(4) . . ?
C12 Fe1 C6 120.4(4) . . ?
C12 Fe1 C10 68.3(4) . . ?
C12 Fe1 C11 40.5(4) . . ?
C14 Fe2 C15 41.4(4) . . ?
C14 Fe2 C16 68.6(4) . . ?
C14 Fe2 C17 69.1(5) . . ?
C14 Fe2 C18 41.4(4) . . ?
C14 Fe2 C20 158.9(4) . . ?
C14 Fe2 C21 157.9(4) . . ?
C14 Fe2 C22 122.4(4) . . ?
C14 Fe2 C23 107.0(4) . . ?
C14 Fe2 C24 122.4(4) . . ?
C15 Fe2 C16 40.5(5) . . ?
C15 Fe2 C17 68.1(5) . . ?
C15 Fe2 C18 68.7(5) . . ?
C15 Fe2 C21 159.9(5) . . ?
C15 Fe2 C22 158.0(5) . . ?
C15 Fe2 C23 121.4(5) . . ?
C15 Fe2 C24 105.8(5) . . ?
C16 Fe2 C17 39.7(5) . . ?
C16 Fe2 C22 160.7(5) . . ?
C18 Fe2 C16 67.4(5) . . ?
C18 Fe2 C17 40.4(5) . . ?
C18 Fe2 C21 122.7(5) . . ?
C18 Fe2 C22 109.3(5) . . ?
C18 Fe2 C23 125.1(5) . . ?
C18 Fe2 C24 160.8(4) . . ?
C20 Fe2 C15 122.1(5) . . ?
C20 Fe2 C16 107.1(5) . . ?
C20 Fe2 C17 121.7(5) . . ?
C20 Fe2 C18 157.8(4) . . ?
C20 Fe2 C21 41.3(4) . . ?
C20 Fe2 C22 68.3(4) . . ?
C20 Fe2 C23 68.4(4) . . ?
C20 Fe2 C24 40.8(4) . . ?
C21 Fe2 C16 124.7(5) . . ?
C21 Fe2 C17 108.8(5) . . ?
C21 Fe2 C22 39.7(4) . . ?
C21 Fe2 C23 67.7(5) . . ?
C22 Fe2 C17 125.5(5) . . ?
C23 Fe2 C16 157.1(6) . . ?
C23 Fe2 C17 161.8(6) . . ?
C23 Fe2 C22 40.5(5) . . ?
C24 Fe2 C16 121.1(5) . . ?
C24 Fe2 C17 156.4(5) . . ?
C24 Fe2 C21 68.6(4) . . ?
C24 Fe2 C22 68.5(5) . . ?
C24 Fe2 C23 40.8(4) . . ?
La1 O1 La1 104.8(2) . 2_566 ?
C1 O1 La1 165.2(6) . . ?
C1 O1 La1 90.0(5) . 2_566 ?
C1 O2 La1 101.5(5) . 2_566 ?
C7 O3 La1 141.1(6) . . ?
C7 O4 H4 109.5 . . ?
C13 O5 La1 129.4(6) . . ?
C19 O7 La1 142.5(7) . 1_655 ?
C19 O8 La1 135.5(6) . 2_666 ?
C25 N1 La1 120.5(6) . . ?
C25 N1 C29 117.4(9) . . ?
C29 N1 La1 121.6(6) . . ?
C30 N2 La1 122.6(7) . . ?
C34 N2 La1 119.4(7) . . ?
C34 N2 C30 117.9(9) . . ?
O1 C1 La1 65.4(5) . 2_566 ?
O1 C1 C2 119.7(8) . . ?
O2 C1 La1 54.9(5) . 2_566 ?
O2 C1 O1 119.5(8) . . ?
O2 C1 C2 120.7(8) . . ?
C2 C1 La1 169.4(6) . 2_566 ?
C1 C2 Fe1 124.9(7) . . ?
C3 C2 Fe1 69.0(5) . . ?
C3 C2 C1 126.2(9) . . ?
C6 C2 Fe1 70.2(5) . . ?
C6 C2 C1 126.3(9) . . ?
C6 C2 C3 107.4(8) . . ?
Fe1 C3 H3 125.2 . . ?
C2 C3 Fe1 69.4(5) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 Fe1 71.1(6) . . ?
C4 C3 C2 108.4(9) . . ?
C4 C3 H3 125.8 . . ?
Fe1 C4 H4A 126.9 . . ?
C3 C4 Fe1 68.9(6) . . ?
C3 C4 H4A 125.8 . . ?
C3 C4 C5 108.3(8) . . ?
C5 C4 Fe1 70.0(6) . . ?
C5 C4 H4A 125.8 . . ?
Fe1 C5 H5 126.8 . . ?
C4 C5 Fe1 69.8(6) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 C6 108.8(9) . . ?
C6 C5 Fe1 69.4(5) . . ?
C6 C5 H5 125.6 . . ?
Fe1 C6 H6 126.3 . . ?
C2 C6 Fe1 68.9(5) . . ?
C2 C6 H6 126.5 . . ?
C5 C6 Fe1 70.0(6) . . ?
C5 C6 C2 107.1(9) . . ?
C5 C6 H6 126.5 . . ?
O3 C7 O4 123.5(9) . . ?
O3 C7 C8 121.1(8) . . ?
O4 C7 C8 115.3(9) . . ?
C7 C8 Fe1 120.7(6) . . ?
C9 C8 Fe1 69.7(6) . . ?
C9 C8 C7 124.8(9) . . ?
C12 C8 Fe1 70.0(5) . . ?
C12 C8 C7 126.4(9) . . ?
C12 C8 C9 108.4(9) . . ?
Fe1 C9 H9 126.2 . . ?
C8 C9 Fe1 69.3(5) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 Fe1 69.7(6) . . ?
C10 C9 C8 107.3(9) . . ?
C10 C9 H9 126.4 . . ?
Fe1 C10 H10 125.6 . . ?
C9 C10 Fe1 69.5(6) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 Fe1 70.5(6) . . ?
C11 C10 C9 108.0(10) . . ?
C11 C10 H10 126.0 . . ?
Fe1 C11 H11 127.3 . . ?
C10 C11 Fe1 69.6(6) . . ?
C10 C11 H11 125.5 . . ?
C10 C11 C12 108.9(9) . . ?
C12 C11 Fe1 69.2(5) . . ?
C12 C11 H11 125.5 . . ?
Fe1 C12 H12 125.4 . . ?
C8 C12 Fe1 69.6(5) . . ?
C8 C12 C11 107.4(8) . . ?
C8 C12 H12 126.3 . . ?
C11 C12 Fe1 70.3(6) . . ?
C11 C12 H12 126.3 . . ?
O5 C13 O6 124.6(9) . . ?
O5 C13 C14 119.5(9) . . ?
O6 C13 C14 115.9(9) . . ?
C13 C14 Fe2 121.7(7) . . ?
C15 C14 Fe2 69.7(6) . . ?
C15 C14 C13 127.2(10) . . ?
C15 C14 C18 106.6(10) . . ?
C18 C14 Fe2 70.0(6) . . ?
C18 C14 C13 126.0(10) . . ?
Fe2 C15 H15 125.8 . . ?
C14 C15 Fe2 68.9(6) . . ?
C14 C15 H15 126.1 . . ?
C16 C15 Fe2 70.7(7) . . ?
C16 C15 C14 107.8(11) . . ?
C16 C15 H15 126.1 . . ?
Fe2 C16 H16 126.9 . . ?
C15 C16 Fe2 68.8(7) . . ?
C15 C16 H16 125.3 . . ?
C17 C16 Fe2 70.5(7) . . ?
C17 C16 C15 109.4(11) . . ?
C17 C16 H16 125.3 . . ?
Fe2 C17 H17 126.7 . . ?
C16 C17 Fe2 69.8(7) . . ?
C16 C17 H17 126.2 . . ?
C16 C17 C18 107.7(10) . . ?
C18 C17 Fe2 68.9(6) . . ?
C18 C17 H17 126.2 . . ?
Fe2 C18 H18 126.5 . . ?
C14 C18 Fe2 68.6(6) . . ?
C14 C18 H18 125.8 . . ?
C17 C18 Fe2 70.7(7) . . ?
C17 C18 C14 108.5(11) . . ?
C17 C18 H18 125.8 . . ?
O7 C19 O8 124.9(9) . . ?
O7 C19 C20 118.0(9) . . ?
O8 C19 C20 117.1(8) . . ?
C19 C20 Fe2 121.0(7) . . ?
C21 C20 Fe2 70.1(6) . . ?
C21 C20 C19 125.0(9) . . ?
C24 C20 Fe2 70.5(6) . . ?
C24 C20 C19 126.9(9) . . ?
C24 C20 C21 107.9(9) . . ?
Fe2 C21 H21 126.2 . . ?
C20 C21 Fe2 68.6(6) . . ?
C20 C21 H21 125.7 . . ?
C22 C21 Fe2 71.0(7) . . ?
C22 C21 C20 108.6(9) . . ?
C22 C21 H21 125.7 . . ?
Fe2 C22 H22 127.2 . . ?
C21 C22 Fe2 69.3(6) . . ?
C21 C22 H22 126.1 . . ?
C21 C22 C23 107.9(10) . . ?
C23 C22 Fe2 69.1(6) . . ?
C23 C22 H22 126.1 . . ?
Fe2 C23 H23 125.8 . . ?
C22 C23 Fe2 70.4(6) . . ?
C22 C23 H23 125.8 . . ?
C24 C23 Fe2 69.6(6) . . ?
C24 C23 C22 108.5(9) . . ?
C24 C23 H23 125.8 . . ?
Fe2 C24 H24 126.7 . . ?
C20 C24 Fe2 68.8(6) . . ?
C20 C24 C23 107.1(10) . . ?
C20 C24 H24 126.4 . . ?
C23 C24 Fe2 69.6(6) . . ?
C23 C24 H24 126.4 . . ?
N1 C25 H25 118.7 . . ?
N1 C25 C26 122.7(10) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.3(11) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(11) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 117.4(11) . . ?
C27 C28 C35 124.5(12) . . ?
C29 C28 C35 118.1(13) . . ?
N1 C29 C28 123.4(10) . . ?
N1 C29 C30 117.6(8) . . ?
C28 C29 C30 118.9(10) . . ?
N2 C30 C29 118.1(9) . . ?
N2 C30 C31 122.3(11) . . ?
C31 C30 C29 119.7(10) . . ?
C30 C31 C36 119.4(12) . . ?
C32 C31 C30 118.6(11) . . ?
C32 C31 C36 122.1(11) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(11) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 121.2 . . ?
C32 C33 C34 117.5(12) . . ?
C34 C33 H33 121.2 . . ?
N2 C34 C33 123.8(12) . . ?
N2 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C28 C35 H35 118.6 . . ?
C36 C35 C28 122.9(12) . . ?
C36 C35 H35 118.6 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.0(12) . . ?
C35 C36 H36 119.5 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_151016e
_database_code_depnum_ccdc_archive 'CCDC 1469570'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H25 Ce Fe2 N2 O8'
_chemical_formula_sum            'C36 H25 Ce Fe2 N2 O8'
_chemical_formula_weight         865.40
_chemical_melting_point          ?
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'
Ce Ce -0.2486 2.6331 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5732(9)
_cell_length_b                   12.0184(11)
_cell_length_c                   13.6433(12)
_cell_angle_alpha                94.6670(10)
_cell_angle_beta                 109.238(2)
_cell_angle_gamma                117.504(3)
_cell_volume                     1526.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3981
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.901
_cell_measurement_theta_min      3.105
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  0.7906
_exptl_absorpt_correction_T_min  0.4624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9989
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.571
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5673
_reflns_number_total             7232
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.279
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.b Tetrahedral OH refined with riding coordinates:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.80083(2) 0.35907(2) 0.38373(2) 0.02283(8) Uani 1 1 d . . . . .
Fe1 Fe 0.84906(7) 0.76015(6) 0.25119(5) 0.02723(15) Uani 1 1 d . . . . .
Fe2 Fe 0.22635(7) 0.34421(7) 0.24935(6) 0.03037(16) Uani 1 1 d . . . . .
O1 O 0.9502(3) 0.5936(3) 0.4474(2) 0.0307(7) Uani 1 1 d . . . . .
O2 O 1.1333(3) 0.7939(3) 0.5273(3) 0.0361(8) Uani 1 1 d . . . . .
O4 O 0.5789(4) 0.4059(4) 0.0898(3) 0.0463(9) Uani 1 1 d . . . . .
H4 H 0.5422 0.3337 0.1001 0.069 Uiso 1 1 calc R . . . .
O3 O 0.7742(4) 0.4247(3) 0.2104(3) 0.0352(8) Uani 1 1 d . . . . .
O5 O 0.5775(3) 0.3693(3) 0.3176(3) 0.0378(8) Uani 1 1 d . . . . .
O6 O 0.4287(4) 0.2338(4) 0.1513(3) 0.0440(9) Uani 1 1 d . . . . .
O7 O 0.0009(3) 0.4051(3) 0.3363(2) 0.0329(7) Uani 1 1 d . . . . .
O8 O 0.2098(3) 0.5830(3) 0.4464(3) 0.0366(8) Uani 1 1 d . . . . .
N1 N 0.6809(4) 0.1377(4) 0.2307(3) 0.0321(9) Uani 1 1 d . . . . .
N2 N 0.5654(4) 0.1412(4) 0.3743(3) 0.0322(9) Uani 1 1 d . . . . .
C1 C 1.0048(5) 0.7151(4) 0.4638(3) 0.0260(9) Uani 1 1 d . . . . .
C2 C 0.9156(5) 0.7669(4) 0.4099(3) 0.0271(9) Uani 1 1 d . . . . .
C3 C 0.7634(5) 0.6956(5) 0.3576(4) 0.0309(10) Uani 1 1 d . . . . .
H3 H 0.7033 0.6087 0.3524 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7197(5) 0.7789(5) 0.3152(4) 0.0382(12) Uani 1 1 d . . . . .
H4A H 0.6256 0.7571 0.2775 0.046 Uiso 1 1 calc R . . . .
C5 C 0.8436(5) 0.9015(5) 0.3399(4) 0.0357(11) Uani 1 1 d . . . . .
H5 H 0.8449 0.9746 0.3211 0.043 Uiso 1 1 calc R . . . .
C6 C 0.9639(5) 0.8950(4) 0.3975(4) 0.0320(10) Uani 1 1 d . . . . .
H6 H 1.0588 0.9625 0.4231 0.038 Uiso 1 1 calc R . . . .
C7 C 0.7134(5) 0.4700(5) 0.1494(4) 0.0293(10) Uani 1 1 d . . . . .
C8 C 0.7924(5) 0.6013(4) 0.1400(3) 0.0280(9) Uani 1 1 d . . . . .
C9 C 0.7337(5) 0.6735(5) 0.0902(4) 0.0351(11) Uani 1 1 d . . . . .
H9 H 0.6368 0.6428 0.0525 0.042 Uiso 1 1 calc R . . . .
C10 C 0.8468(6) 0.7988(5) 0.1075(4) 0.0393(12) Uani 1 1 d . . . . .
H10 H 0.8380 0.8655 0.0827 0.047 Uiso 1 1 calc R . . . .
C11 C 0.9770(6) 0.8068(5) 0.1692(4) 0.0385(12) Uani 1 1 d . . . . .
H11 H 1.0686 0.8792 0.1920 0.046 Uiso 1 1 calc R . . . .
C12 C 0.9422(5) 0.6850(5) 0.1897(4) 0.0332(10) Uani 1 1 d . . . . .
H12 H 1.0074 0.6634 0.2294 0.040 Uiso 1 1 calc R . . . .
C13 C 0.4554(5) 0.2869(5) 0.2472(4) 0.0342(11) Uani 1 1 d . . . . .
C14 C 0.3298(5) 0.2468(5) 0.2716(4) 0.0354(11) Uani 1 1 d . . . . .
C15 C 0.1857(6) 0.1620(5) 0.1967(5) 0.0422(13) Uani 1 1 d . . . . .
H15 H 0.1543 0.1175 0.1255 0.051 Uiso 1 1 calc R . . . .
C16 C 0.0986(6) 0.1574(6) 0.2500(6) 0.0519(16) Uani 1 1 d . . . . .
H16 H -0.0009 0.1087 0.2199 0.062 Uiso 1 1 calc R . . . .
C17 C 0.1867(7) 0.2380(7) 0.3554(6) 0.0581(17) Uani 1 1 d . . . . .
H17 H 0.1558 0.2528 0.4072 0.070 Uiso 1 1 calc R . . . .
C18 C 0.3307(6) 0.2933(6) 0.3704(5) 0.0467(14) Uani 1 1 d . . . . .
H18 H 0.4113 0.3499 0.4337 0.056 Uiso 1 1 calc R . . . .
C19 C 0.1269(5) 0.4915(5) 0.3600(4) 0.0298(10) Uani 1 1 d . . . . .
C20 C 0.1850(5) 0.4859(5) 0.2788(4) 0.0298(10) Uani 1 1 d . . . . .
C21 C 0.3310(5) 0.5421(5) 0.2968(4) 0.0356(11) Uani 1 1 d . . . . .
H21 H 0.4101 0.5965 0.3615 0.043 Uiso 1 1 calc R . . . .
C22 C 0.3340(6) 0.5001(5) 0.1981(5) 0.0437(13) Uani 1 1 d . . . . .
H22 H 0.4161 0.5220 0.1871 0.052 Uiso 1 1 calc R . . . .
C23 C 0.1936(6) 0.4206(6) 0.1203(4) 0.0442(13) Uani 1 1 d . . . . .
H23 H 0.1662 0.3806 0.0487 0.053 Uiso 1 1 calc R . . . .
C24 C 0.1011(5) 0.4111(5) 0.1688(4) 0.0342(11) Uani 1 1 d . . . . .
H24 H 0.0016 0.3639 0.1348 0.041 Uiso 1 1 calc R . . . .
C25 C 0.7369(6) 0.1354(5) 0.1619(4) 0.0384(11) Uani 1 1 d . . . . .
H25 H 0.8161 0.2125 0.1673 0.046 Uiso 1 1 calc R . . . .
C26 C 0.6848(7) 0.0239(6) 0.0811(4) 0.0518(15) Uani 1 1 d . . . . .
H26 H 0.7277 0.0267 0.0338 0.062 Uiso 1 1 calc R . . . .
C27 C 0.5696(7) -0.0887(6) 0.0737(5) 0.0561(16) Uani 1 1 d . . . . .
H27 H 0.5334 -0.1647 0.0212 0.067 Uiso 1 1 calc R . . . .
C28 C 0.5052(6) -0.0909(5) 0.1447(4) 0.0446(13) Uani 1 1 d . . . . .
C29 C 0.5661(5) 0.0256(5) 0.2235(4) 0.0339(11) Uani 1 1 d . . . . .
C30 C 0.5031(5) 0.0294(5) 0.2979(4) 0.0357(11) Uani 1 1 d . . . . .
C31 C 0.3803(5) -0.0859(5) 0.2891(5) 0.0445(14) Uani 1 1 d . . . . .
C32 C 0.3200(6) -0.0786(6) 0.3608(5) 0.0522(16) Uani 1 1 d . . . . .
H32 H 0.2384 -0.1520 0.3572 0.063 Uiso 1 1 calc R . . . .
C33 C 0.3808(6) 0.0361(6) 0.4359(5) 0.0498(15) Uani 1 1 d . . . . .
H33 H 0.3407 0.0428 0.4834 0.060 Uiso 1 1 calc R . . . .
C34 C 0.5046(5) 0.1435(5) 0.4406(4) 0.0400(12) Uani 1 1 d . . . . .
H34 H 0.5467 0.2212 0.4932 0.048 Uiso 1 1 calc R . . . .
C35 C 0.3812(7) -0.2042(6) 0.1394(6) 0.0625(18) Uani 1 1 d . . . . .
H35 H 0.3407 -0.2817 0.0871 0.075 Uiso 1 1 calc R . . . .
C36 C 0.3223(7) -0.2016(6) 0.2074(6) 0.0621(18) Uani 1 1 d . . . . .
H36 H 0.2411 -0.2773 0.2014 0.074 Uiso 1 1 calc R . . . .


_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
Ce1 Ce1 4.1210(6) 2_766 ?
Ce1 O1 2.799(3) 2_766 ?
Ce1 O1 2.408(3) . ?
Ce1 O2 2.546(3) 2_766 ?
Ce1 O3 2.521(3) . ?
Ce1 O5 2.507(3) . ?
Ce1 O7 2.439(3) 1_655 ?
Ce1 O8 2.425(3) 2_666 ?
Ce1 N1 2.672(4) . ?
Ce1 N2 2.725(4) . ?
Ce1 C1 3.042(4) 2_766 ?
Fe1 C2 2.025(4) . ?
Fe1 C3 2.028(4) . ?
Fe1 C4 2.049(5) . ?
Fe1 C5 2.043(5) . ?
Fe1 C6 2.028(4) . ?
Fe1 C8 2.023(4) . ?
Fe1 C9 2.026(5) . ?
Fe1 C10 2.046(5) . ?
Fe1 C11 2.045(5) . ?
Fe1 C12 2.014(5) . ?
Fe2 C14 2.002(5) . ?
Fe2 C15 2.026(5) . ?
Fe2 C16 2.043(5) . ?
Fe2 C17 2.032(6) . ?
Fe2 C18 2.023(6) . ?
Fe2 C20 2.014(5) . ?
Fe2 C21 2.028(5) . ?
Fe2 C22 2.045(5) . ?
Fe2 C23 2.056(6) . ?
Fe2 C24 2.031(5) . ?
O1 Ce1 2.799(3) 2_766 ?
O1 C1 1.259(5) . ?
O2 Ce1 2.546(3) 2_766 ?
O2 C1 1.255(5) . ?
O4 H4 0.8200 . ?
O4 C7 1.278(5) . ?
O3 C7 1.235(6) . ?
O5 C13 1.248(6) . ?
O6 C13 1.276(6) . ?
O7 Ce1 2.439(3) 1_455 ?
O7 C19 1.243(5) . ?
O8 Ce1 2.425(3) 2_666 ?
O8 C19 1.260(5) . ?
N1 C25 1.310(6) . ?
N1 C29 1.352(6) . ?
N2 C30 1.340(6) . ?
N2 C34 1.321(6) . ?
C1 Ce1 3.042(4) 2_766 ?
C1 C2 1.470(6) . ?
C2 C3 1.423(6) . ?
C2 C6 1.422(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(7) . ?
C4 H4A 0.9300 . ?
C4 C5 1.411(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.457(6) . ?
C8 C9 1.418(7) . ?
C8 C12 1.408(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.397(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.416(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.406(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.468(7) . ?
C14 C15 1.414(7) . ?
C14 C18 1.412(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.409(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.411(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.485(6) . ?
C20 C21 1.420(6) . ?
C20 C24 1.420(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.415(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.402(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.396(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.357(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.399(9) . ?
C28 C29 1.399(7) . ?
C28 C35 1.425(8) . ?
C29 C30 1.441(7) . ?
C30 C31 1.413(7) . ?
C31 C32 1.394(8) . ?
C31 C36 1.422(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.358(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.325(9) . ?
C36 H36 0.9300 . ?

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 Ce1 Ce1 34.47(6) 2_766 2_766 ?
O1 Ce1 Ce1 41.13(8) . 2_766 ?
O1 Ce1 O1 75.61(11) . 2_766 ?
O1 Ce1 O2 123.59(10) . 2_766 ?
O1 Ce1 O3 77.36(10) . . ?
O1 Ce1 O5 91.78(11) . . ?
O1 Ce1 O7 76.63(11) . 1_655 ?
O1 Ce1 O8 75.08(11) . 2_666 ?
O1 Ce1 N1 149.22(12) . . ?
O1 Ce1 N2 146.92(12) . . ?
O1 Ce1 C1 100.04(12) . 2_766 ?
O1 Ce1 C1 24.43(10) 2_766 2_766 ?
O2 Ce1 Ce1 82.56(7) 2_766 2_766 ?
O2 Ce1 O1 48.18(10) 2_766 2_766 ?
O2 Ce1 N1 72.14(11) 2_766 . ?
O2 Ce1 N2 68.42(11) 2_766 . ?
O2 Ce1 C1 23.91(11) 2_766 2_766 ?
O3 Ce1 Ce1 107.28(8) . 2_766 ?
O3 Ce1 O1 128.72(10) . 2_766 ?
O3 Ce1 O2 138.50(11) . 2_766 ?
O3 Ce1 N1 75.17(12) . . ?
O3 Ce1 N2 115.29(11) . . ?
O3 Ce1 C1 136.92(11) . 2_766 ?
O5 Ce1 Ce1 127.52(8) . 2_766 ?
O5 Ce1 O1 150.47(10) . 2_766 ?
O5 Ce1 O2 133.78(11) . 2_766 ?
O5 Ce1 O3 71.92(11) . . ?
O5 Ce1 N1 92.70(12) . . ?
O5 Ce1 N2 66.21(11) . . ?
O5 Ce1 C1 150.53(11) . 2_766 ?
O7 Ce1 Ce1 64.71(7) 1_655 2_766 ?
O7 Ce1 O1 64.53(10) 1_655 2_766 ?
O7 Ce1 O2 82.41(11) 1_655 2_766 ?
O7 Ce1 O3 67.28(11) 1_655 . ?
O7 Ce1 O5 139.07(11) 1_655 . ?
O7 Ce1 N1 80.15(11) 1_655 . ?
O7 Ce1 N2 136.17(12) 1_655 . ?
O7 Ce1 C1 70.30(11) 1_655 2_766 ?
O8 Ce1 Ce1 68.61(8) 2_666 2_766 ?
O8 Ce1 O1 71.61(10) 2_666 2_766 ?
O8 Ce1 O2 82.24(12) 2_666 2_766 ?
O8 Ce1 O3 139.18(12) 2_666 . ?
O8 Ce1 O5 79.42(12) 2_666 . ?
O8 Ce1 O7 132.25(11) 2_666 1_655 ?
O8 Ce1 N1 135.63(12) 2_666 . ?
O8 Ce1 N2 76.70(11) 2_666 . ?
O8 Ce1 C1 77.74(12) 2_666 2_766 ?
N1 Ce1 Ce1 139.05(8) . 2_766 ?
N1 Ce1 O1 111.89(11) . 2_766 ?
N1 Ce1 N2 60.50(12) . . ?
N1 Ce1 C1 90.74(12) . 2_766 ?
N2 Ce1 Ce1 137.26(8) . 2_766 ?
N2 Ce1 O1 111.14(10) . 2_766 ?
N2 Ce1 C1 90.45(12) . 2_766 ?
C1 Ce1 Ce1 58.91(9) 2_766 2_766 ?
C2 Fe1 C3 41.11(17) . . ?
C2 Fe1 C4 68.32(19) . . ?
C2 Fe1 C5 68.16(19) . . ?
C2 Fe1 C6 41.07(18) . . ?
C2 Fe1 C9 155.8(2) . . ?
C2 Fe1 C10 162.1(2) . . ?
C2 Fe1 C11 124.6(2) . . ?
C3 Fe1 C4 40.17(19) . . ?
C3 Fe1 C5 67.9(2) . . ?
C3 Fe1 C6 68.75(19) . . ?
C3 Fe1 C10 155.8(2) . . ?
C3 Fe1 C11 162.2(2) . . ?
C5 Fe1 C4 40.4(2) . . ?
C5 Fe1 C10 108.9(2) . . ?
C5 Fe1 C11 121.1(2) . . ?
C6 Fe1 C4 68.1(2) . . ?
C6 Fe1 C5 40.16(19) . . ?
C6 Fe1 C10 125.4(2) . . ?
C6 Fe1 C11 107.3(2) . . ?
C8 Fe1 C2 119.90(18) . . ?
C8 Fe1 C3 107.48(19) . . ?
C8 Fe1 C4 125.7(2) . . ?
C8 Fe1 C5 163.0(2) . . ?
C8 Fe1 C6 155.23(19) . . ?
C8 Fe1 C9 41.01(19) . . ?
C8 Fe1 C10 68.16(19) . . ?
C8 Fe1 C11 68.4(2) . . ?
C9 Fe1 C3 120.9(2) . . ?
C9 Fe1 C4 108.6(2) . . ?
C9 Fe1 C5 126.0(2) . . ?
C9 Fe1 C6 162.1(2) . . ?
C9 Fe1 C10 40.1(2) . . ?
C9 Fe1 C11 68.2(2) . . ?
C10 Fe1 C4 121.7(2) . . ?
C11 Fe1 C4 156.1(2) . . ?
C11 Fe1 C10 40.5(2) . . ?
C12 Fe1 C2 106.68(19) . . ?
C12 Fe1 C3 125.1(2) . . ?
C12 Fe1 C4 162.4(2) . . ?
C12 Fe1 C5 155.2(2) . . ?
C12 Fe1 C6 120.0(2) . . ?
C12 Fe1 C8 40.82(18) . . ?
C12 Fe1 C9 68.63(19) . . ?
C12 Fe1 C10 68.2(2) . . ?
C12 Fe1 C11 40.5(2) . . ?
C14 Fe2 C15 41.1(2) . . ?
C14 Fe2 C16 68.4(2) . . ?
C14 Fe2 C17 68.6(2) . . ?
C14 Fe2 C18 41.1(2) . . ?
C14 Fe2 C20 158.7(2) . . ?
C14 Fe2 C21 122.3(2) . . ?
C14 Fe2 C22 107.6(2) . . ?
C14 Fe2 C23 122.8(2) . . ?
C14 Fe2 C24 158.5(2) . . ?
C15 Fe2 C16 40.5(2) . . ?
C15 Fe2 C17 68.2(3) . . ?
C15 Fe2 C21 159.95(19) . . ?
C15 Fe2 C22 124.5(2) . . ?
C15 Fe2 C23 109.3(2) . . ?
C15 Fe2 C24 123.1(2) . . ?
C16 Fe2 C22 161.3(3) . . ?
C16 Fe2 C23 125.9(3) . . ?
C17 Fe2 C16 40.0(3) . . ?
C17 Fe2 C22 157.3(3) . . ?
C17 Fe2 C23 160.9(3) . . ?
C18 Fe2 C15 68.9(2) . . ?
C18 Fe2 C16 68.1(3) . . ?
C18 Fe2 C17 40.7(2) . . ?
C18 Fe2 C21 105.7(2) . . ?
C18 Fe2 C22 121.7(2) . . ?
C18 Fe2 C23 157.7(2) . . ?
C18 Fe2 C24 159.6(2) . . ?
C20 Fe2 C15 158.1(2) . . ?
C20 Fe2 C16 122.0(2) . . ?
C20 Fe2 C17 106.5(2) . . ?
C20 Fe2 C18 121.8(2) . . ?
C20 Fe2 C21 41.13(18) . . ?
C20 Fe2 C22 68.52(19) . . ?
C20 Fe2 C23 68.42(19) . . ?
C20 Fe2 C24 41.09(18) . . ?
C21 Fe2 C16 157.1(2) . . ?
C21 Fe2 C17 121.1(3) . . ?
C21 Fe2 C22 40.66(19) . . ?
C21 Fe2 C23 68.0(2) . . ?
C21 Fe2 C24 68.6(2) . . ?
C22 Fe2 C23 39.8(2) . . ?
C24 Fe2 C16 109.1(2) . . ?
C24 Fe2 C17 124.2(2) . . ?
C24 Fe2 C22 67.5(2) . . ?
C24 Fe2 C23 40.1(2) . . ?
Ce1 O1 Ce1 104.39(11) . 2_766 ?
C1 O1 Ce1 88.7(3) . 2_766 ?
C1 O1 Ce1 166.9(3) . . ?
C1 O2 Ce1 100.8(3) . 2_766 ?
C7 O4 H4 109.5 . . ?
C7 O3 Ce1 142.5(3) . . ?
C13 O5 Ce1 129.6(3) . . ?
C19 O7 Ce1 141.2(3) . 1_455 ?
C19 O8 Ce1 135.3(3) . 2_666 ?
C25 N1 Ce1 119.4(3) . . ?
C25 N1 C29 118.3(4) . . ?
C29 N1 Ce1 122.3(3) . . ?
C30 N2 Ce1 120.5(3) . . ?
C34 N2 Ce1 121.6(3) . . ?
C34 N2 C30 117.8(4) . . ?
O1 C1 Ce1 66.9(2) . 2_766 ?
O1 C1 C2 119.5(4) . . ?
O2 C1 Ce1 55.3(2) . 2_766 ?
O2 C1 O1 121.5(4) . . ?
O2 C1 C2 118.9(4) . . ?
C2 C1 Ce1 168.6(3) . 2_766 ?
C1 C2 Fe1 124.9(3) . . ?
C3 C2 Fe1 69.5(2) . . ?
C3 C2 C1 125.8(4) . . ?
C6 C2 Fe1 69.6(3) . . ?
C6 C2 C1 127.0(4) . . ?
C6 C2 C3 107.2(4) . . ?
Fe1 C3 H3 125.6 . . ?
C2 C3 Fe1 69.4(2) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Fe1 70.7(3) . . ?
C4 C3 C2 108.3(4) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4A 126.8 . . ?
C3 C4 Fe1 69.1(3) . . ?
C3 C4 H4A 126.0 . . ?
C3 C4 C5 107.9(4) . . ?
C5 C4 Fe1 69.6(3) . . ?
C5 C4 H4A 126.0 . . ?
Fe1 C5 H5 126.6 . . ?
C4 C5 Fe1 70.0(3) . . ?
C4 C5 H5 125.7 . . ?
C6 C5 Fe1 69.3(3) . . ?
C6 C5 C4 108.7(4) . . ?
C6 C5 H5 125.7 . . ?
Fe1 C6 H6 125.7 . . ?
C2 C6 Fe1 69.4(2) . . ?
C2 C6 H6 126.0 . . ?
C5 C6 Fe1 70.5(3) . . ?
C5 C6 C2 107.9(4) . . ?
C5 C6 H6 126.0 . . ?
O4 C7 C8 115.4(4) . . ?
O3 C7 O4 123.1(5) . . ?
O3 C7 C8 121.5(4) . . ?
C7 C8 Fe1 121.2(3) . . ?
C9 C8 Fe1 69.6(3) . . ?
C9 C8 C7 126.8(4) . . ?
C12 C8 Fe1 69.2(3) . . ?
C12 C8 C7 125.5(4) . . ?
C12 C8 C9 107.4(4) . . ?
Fe1 C9 H9 125.6 . . ?
C8 C9 Fe1 69.4(3) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Fe1 70.7(3) . . ?
C10 C9 C8 108.2(4) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 126.9 . . ?
C9 C10 Fe1 69.2(3) . . ?
C9 C10 H10 125.8 . . ?
C9 C10 C11 108.4(5) . . ?
C11 C10 Fe1 69.7(3) . . ?
C11 C10 H10 125.8 . . ?
Fe1 C11 H11 127.0 . . ?
C10 C11 Fe1 69.8(3) . . ?
C10 C11 H11 126.3 . . ?
C12 C11 Fe1 68.5(3) . . ?
C12 C11 C10 107.4(5) . . ?
C12 C11 H11 126.3 . . ?
Fe1 C12 H12 125.0 . . ?
C8 C12 Fe1 70.0(3) . . ?
C8 C12 H12 125.7 . . ?
C11 C12 Fe1 70.9(3) . . ?
C11 C12 C8 108.7(4) . . ?
C11 C12 H12 125.7 . . ?
O5 C13 O6 124.7(4) . . ?
O5 C13 C14 120.0(5) . . ?
O6 C13 C14 115.3(4) . . ?
C13 C14 Fe2 121.6(4) . . ?
C15 C14 Fe2 70.3(3) . . ?
C15 C14 C13 125.3(5) . . ?
C18 C14 Fe2 70.3(3) . . ?
C18 C14 C13 126.2(5) . . ?
C18 C14 C15 108.3(4) . . ?
Fe2 C15 H15 126.3 . . ?
C14 C15 Fe2 68.5(3) . . ?
C14 C15 H15 126.3 . . ?
C16 C15 Fe2 70.4(3) . . ?
C16 C15 C14 107.4(5) . . ?
C16 C15 H15 126.3 . . ?
Fe2 C16 H16 127.1 . . ?
C15 C16 Fe2 69.1(3) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 Fe2 69.6(3) . . ?
C17 C16 C15 108.5(5) . . ?
C17 C16 H16 125.7 . . ?
Fe2 C17 H17 126.2 . . ?
C16 C17 Fe2 70.4(3) . . ?
C16 C17 H17 125.7 . . ?
C16 C17 C18 108.6(5) . . ?
C18 C17 Fe2 69.3(3) . . ?
C18 C17 H17 125.7 . . ?
Fe2 C18 H18 126.5 . . ?
C14 C18 Fe2 68.7(3) . . ?
C14 C18 H18 126.4 . . ?
C17 C18 Fe2 70.0(3) . . ?
C17 C18 C14 107.3(5) . . ?
C17 C18 H18 126.4 . . ?
O7 C19 O8 126.2(4) . . ?
O7 C19 C20 116.8(4) . . ?
O8 C19 C20 117.0(4) . . ?
C19 C20 Fe2 120.8(3) . . ?
C21 C20 Fe2 70.0(3) . . ?
C21 C20 C19 127.6(4) . . ?
C24 C20 Fe2 70.1(3) . . ?
C24 C20 C19 124.9(4) . . ?
C24 C20 C21 107.3(4) . . ?
Fe2 C21 H21 126.1 . . ?
C20 C21 Fe2 68.9(3) . . ?
C20 C21 H21 126.3 . . ?
C22 C21 Fe2 70.3(3) . . ?
C22 C21 C20 107.4(4) . . ?
C22 C21 H21 126.3 . . ?
Fe2 C22 H22 126.4 . . ?
C21 C22 Fe2 69.0(3) . . ?
C21 C22 H22 125.6 . . ?
C23 C22 Fe2 70.5(3) . . ?
C23 C22 C21 108.8(4) . . ?
C23 C22 H22 125.6 . . ?
Fe2 C23 H23 127.0 . . ?
C22 C23 Fe2 69.7(3) . . ?
C22 C23 H23 125.9 . . ?
C22 C23 C24 108.2(4) . . ?
C24 C23 Fe2 69.0(3) . . ?
C24 C23 H23 125.9 . . ?
Fe2 C24 H24 126.1 . . ?
C20 C24 Fe2 68.8(3) . . ?
C20 C24 H24 125.8 . . ?
C23 C24 Fe2 70.9(3) . . ?
C23 C24 C20 108.4(4) . . ?
C23 C24 H24 125.8 . . ?
N1 C25 H25 118.1 . . ?
N1 C25 C26 123.8(5) . . ?
C26 C25 H25 118.1 . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 118.1(6) . . ?
C27 C26 H26 121.0 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C35 123.4(6) . . ?
C29 C28 C27 117.4(5) . . ?
C29 C28 C35 119.2(6) . . ?
N1 C29 C28 122.2(5) . . ?
N1 C29 C30 118.0(4) . . ?
C28 C29 C30 119.8(5) . . ?
N2 C30 C29 118.7(4) . . ?
N2 C30 C31 122.6(5) . . ?
C31 C30 C29 118.7(5) . . ?
C30 C31 C36 119.3(6) . . ?
C32 C31 C30 117.4(5) . . ?
C32 C31 C36 123.3(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.7(5) . . ?
C34 C33 H33 120.7 . . ?
N2 C34 C33 123.6(5) . . ?
N2 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
C28 C35 H35 119.3 . . ?
C36 C35 C28 121.5(6) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.5(6) . . ?
C35 C36 H36 119.2 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_151017f
_database_code_depnum_ccdc_archive 'CCDC 1469574'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-04-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H25 Fe2 N2 Nd O8'
_chemical_formula_sum            'C36 H25 Fe2 N2 Nd O8'
_chemical_formula_weight         869.52
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Nd Nd -0.1943 3.0179 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6308(11)
_cell_length_b                   12.1047(12)
_cell_length_c                   13.7228(13)
_cell_angle_alpha                94.5620(10)
_cell_angle_beta                 109.2130(10)
_cell_angle_gamma                117.492(2)
_cell_volume                     1555.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4300
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.982
_cell_measurement_theta_min      2.891
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.560
_exptl_absorpt_coefficient_mu    2.624
_exptl_absorpt_correction_T_max  0.8175
_exptl_absorpt_correction_T_min  0.5599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10151
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.370
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5981
_reflns_number_total             7387
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.532
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
  C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.b Tetrahedral OH refined with riding coordinates:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.19860(2) 0.64064(2) 0.61589(2) 0.02289(7) Uani 1 1 d . . . . .
Fe1 Fe 0.15095(6) 0.24041(5) 0.74903(4) 0.02684(13) Uani 1 1 d . . . . .
Fe2 Fe 0.22649(6) 0.34484(5) 0.24966(5) 0.02961(13) Uani 1 1 d . . . . .
O1 O 0.0524(3) 0.4098(2) 0.5542(2) 0.0322(6) Uani 1 1 d . . . . .
O2 O -0.1307(3) 0.2104(2) 0.4713(2) 0.0345(6) Uani 1 1 d . . . . .
O3 O 0.2229(3) 0.5744(3) 0.7875(2) 0.0348(6) Uani 1 1 d . . . . .
O4 O 0.4189(3) 0.5979(3) 0.9115(2) 0.0450(8) Uani 1 1 d . . . . .
H4 H 0.4557 0.5566 0.9023 0.067 Uiso 1 1 calc R . . . .
O5 O 0.2091(3) 0.5831(3) 0.4483(2) 0.0366(7) Uani 1 1 d . . . . .
O6 O -0.0002(3) 0.4024(3) 0.3379(2) 0.0312(6) Uani 1 1 d . . . . .
O7 O 0.5798(3) 0.3691(3) 0.3173(2) 0.0380(7) Uani 1 1 d . . . . .
O8 O 0.4299(3) 0.2328(3) 0.1510(2) 0.0438(7) Uani 1 1 d . . . . .
N1 N 0.4317(3) 0.8554(3) 0.6229(3) 0.0315(7) Uani 1 1 d . . . . .
N2 N 0.3167(3) 0.8587(3) 0.7668(3) 0.0317(7) Uani 1 1 d . . . . .
C1 C -0.0028(4) 0.2877(3) 0.5366(3) 0.0260(8) Uani 1 1 d . . . . .
C2 C 0.0863(4) 0.2358(4) 0.5906(3) 0.0262(8) Uani 1 1 d . . . . .
C3 C 0.0364(4) 0.1069(4) 0.6018(3) 0.0321(9) Uani 1 1 d . . . . .
H3 H -0.0583 0.0404 0.5755 0.039 Uiso 1 1 calc R . . . .
C4 C 0.1568(5) 0.0984(4) 0.6601(3) 0.0369(10) Uani 1 1 d . . . . .
H4A H 0.1546 0.0254 0.6785 0.044 Uiso 1 1 calc R . . . .
C5 C 0.2808(4) 0.2206(4) 0.6854(3) 0.0344(9) Uani 1 1 d . . . . .
H5 H 0.3740 0.2412 0.7229 0.041 Uiso 1 1 calc R . . . .
C6 C 0.2393(4) 0.3062(4) 0.6440(3) 0.0303(8) Uani 1 1 d . . . . .
H6 H 0.3001 0.3926 0.6502 0.036 Uiso 1 1 calc R . . . .
C7 C 0.2844(4) 0.5318(4) 0.8498(3) 0.0297(8) Uani 1 1 d . . . . .
C8 C 0.0551(4) 0.3139(4) 0.8099(3) 0.0326(9) Uani 1 1 d . . . . .
H8 H -0.0107 0.3343 0.7701 0.039 Uiso 1 1 calc R . . . .
C9 C 0.0231(5) 0.1929(4) 0.8315(3) 0.0367(10) Uani 1 1 d . . . . .
H9 H -0.0673 0.1201 0.8090 0.044 Uiso 1 1 calc R . . . .
C10 C 0.1543(5) 0.2028(4) 0.8940(3) 0.0378(10) Uani 1 1 d . . . . .
H10 H 0.1641 0.1373 0.9195 0.045 Uiso 1 1 calc R . . . .
C11 C 0.2670(4) 0.3286(4) 0.9107(3) 0.0328(9) Uani 1 1 d . . . . .
H11 H 0.3636 0.3601 0.9480 0.039 Uiso 1 1 calc R . . . .
C12 C 0.2059(4) 0.3990(4) 0.8598(3) 0.0282(8) Uani 1 1 d . . . . .
C13 C 0.1264(4) 0.4904(4) 0.3618(3) 0.0255(8) Uani 1 1 d . . . . .
C14 C 0.1836(4) 0.4851(4) 0.2797(3) 0.0274(8) Uani 1 1 d . . . . .
C15 C 0.1007(5) 0.4122(4) 0.1707(3) 0.0344(9) Uani 1 1 d . . . . .
H15 H 0.0018 0.3655 0.1369 0.041 Uiso 1 1 calc R . . . .
C16 C 0.1937(5) 0.4221(4) 0.1217(3) 0.0408(10) Uani 1 1 d . . . . .
H16 H 0.1662 0.3832 0.0503 0.049 Uiso 1 1 calc R . . . .
C17 C 0.3354(5) 0.5013(4) 0.1997(4) 0.0399(10) Uani 1 1 d . . . . .
H17 H 0.4171 0.5228 0.1889 0.048 Uiso 1 1 calc R . . . .
C18 C 0.3307(4) 0.5426(4) 0.2979(3) 0.0338(9) Uani 1 1 d . . . . .
H18 H 0.4088 0.5969 0.3622 0.041 Uiso 1 1 calc R . . . .
C19 C 0.4567(4) 0.2861(4) 0.2463(3) 0.0327(9) Uani 1 1 d . . . . .
C20 C 0.3319(4) 0.2472(4) 0.2716(3) 0.0329(9) Uani 1 1 d . . . . .
C21 C 0.1861(5) 0.1617(4) 0.1962(4) 0.0415(11) Uani 1 1 d . . . . .
H21 H 0.1545 0.1172 0.1256 0.050 Uiso 1 1 calc R . . . .
C22 C 0.0996(5) 0.1583(5) 0.2500(5) 0.0513(13) Uani 1 1 d . . . . .
H22 H 0.0006 0.1110 0.2200 0.062 Uiso 1 1 calc R . . . .
C23 C 0.1877(6) 0.2382(5) 0.3562(5) 0.0574(15) Uani 1 1 d . . . . .
H23 H 0.1567 0.2520 0.4078 0.069 Uiso 1 1 calc R . . . .
C24 C 0.3309(5) 0.2939(5) 0.3708(4) 0.0447(11) Uani 1 1 d . . . . .
H24 H 0.4106 0.3507 0.4335 0.054 Uiso 1 1 calc R . . . .
C25 C 0.4921(4) 0.8524(4) 0.5566(4) 0.0379(10) Uani 1 1 d . . . . .
H25 H 0.4496 0.7754 0.5042 0.046 Uiso 1 1 calc R . . . .
C26 C 0.6170(5) 0.9597(5) 0.5614(4) 0.0497(13) Uani 1 1 d . . . . .
H26 H 0.6571 0.9527 0.5145 0.060 Uiso 1 1 calc R . . . .
C27 C 0.6780(5) 1.0738(5) 0.6358(4) 0.0515(13) Uani 1 1 d . . . . .
H27 H 0.7588 1.1464 0.6387 0.062 Uiso 1 1 calc R . . . .
C28 C 0.6187(4) 1.0818(4) 0.7084(4) 0.0432(11) Uani 1 1 d . . . . .
C29 C 0.4944(4) 0.9675(4) 0.6995(3) 0.0332(9) Uani 1 1 d . . . . .
C30 C 0.4322(4) 0.9714(4) 0.7740(3) 0.0331(9) Uani 1 1 d . . . . .
C31 C 0.4934(5) 1.0881(4) 0.8533(4) 0.0436(11) Uani 1 1 d . . . . .
C32 C 0.4292(5) 1.0859(5) 0.9244(4) 0.0534(13) Uani 1 1 d . . . . .
H32 H 0.4656 1.1611 0.9769 0.064 Uiso 1 1 calc R . . . .
C33 C 0.3132(5) 0.9735(5) 0.9167(4) 0.0494(12) Uani 1 1 d . . . . .
H33 H 0.2699 0.9709 0.9633 0.059 Uiso 1 1 calc R . . . .
C34 C 0.2615(5) 0.8624(4) 0.8367(3) 0.0398(10) Uani 1 1 d . . . . .
H34 H 0.1832 0.7861 0.8323 0.048 Uiso 1 1 calc R . . . .
C35 C 0.6760(5) 1.1979(5) 0.7897(5) 0.0589(15) Uani 1 1 d . . . . .
H35 H 0.7565 1.2729 0.7952 0.071 Uiso 1 1 calc R . . . .
C36 C 0.6170(5) 1.2010(4) 0.8576(5) 0.0601(15) Uani 1 1 d . . . . .
H36 H 0.6570 1.2783 0.9089 0.072 Uiso 1 1 calc R . . . .


_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
Nd1 O1 2.389(3) . ?
Nd1 O1 2.827(3) 2_566 ?
Nd1 O2 2.518(3) 2_566 ?
Nd1 O3 2.517(3) . ?
Nd1 O5 2.408(3) . ?
Nd1 O6 2.429(3) 2_566 ?
Nd1 O7 2.497(3) 2_666 ?
Nd1 N1 2.720(3) . ?
Nd1 N2 2.656(3) . ?
Nd1 C1 3.049(4) 2_566 ?
Fe1 C2 2.039(4) . ?
Fe1 C3 2.047(4) . ?
Fe1 C4 2.068(4) . ?
Fe1 C5 2.067(4) . ?
Fe1 C6 2.042(4) . ?
Fe1 C8 2.035(4) . ?
Fe1 C9 2.060(4) . ?
Fe1 C10 2.068(4) . ?
Fe1 C11 2.050(4) . ?
Fe1 C12 2.041(4) . ?
Fe2 C14 2.027(4) . ?
Fe2 C15 2.044(4) . ?
Fe2 C16 2.063(4) . ?
Fe2 C17 2.056(4) . ?
Fe2 C18 2.044(4) . ?
Fe2 C20 2.035(4) . ?
Fe2 C21 2.055(4) . ?
Fe2 C22 2.050(4) . ?
Fe2 C23 2.050(4) . ?
Fe2 C24 2.036(4) . ?
O1 Nd1 2.827(3) 2_566 ?
O1 C1 1.273(4) . ?
O2 Nd1 2.518(3) 2_566 ?
O2 C1 1.263(4) . ?
O3 C7 1.232(5) . ?
O4 H4 0.8200 . ?
O4 C7 1.292(4) . ?
O5 C13 1.278(4) . ?
O6 Nd1 2.429(3) 2_566 ?
O6 C13 1.261(4) . ?
O7 Nd1 2.497(3) 2_666 ?
O7 C19 1.267(5) . ?
O8 C19 1.279(5) . ?
N1 C25 1.327(5) . ?
N1 C29 1.353(5) . ?
N2 C30 1.369(5) . ?
N2 C34 1.327(5) . ?
C1 Nd1 3.049(4) 2_566 ?
C1 C2 1.479(5) . ?
C2 C3 1.434(5) . ?
C2 C6 1.439(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.421(6) . ?
C4 H4A 0.9300 . ?
C4 C5 1.417(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.416(5) . ?
C6 H6 0.9300 . ?
C7 C12 1.483(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.419(6) . ?
C8 C12 1.427(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.426(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.412(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.430(5) . ?
C13 C14 1.495(5) . ?
C14 C15 1.414(5) . ?
C14 C18 1.437(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.417(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.413(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.427(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.476(5) . ?
C20 C21 1.439(6) . ?
C20 C24 1.436(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.419(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.409(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.412(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.409(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.359(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.405(7) . ?
C28 C29 1.425(5) . ?
C28 C35 1.435(7) . ?
C29 C30 1.444(6) . ?
C30 C31 1.415(6) . ?
C31 C32 1.407(7) . ?
C31 C36 1.433(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.368(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.399(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.334(8) . ?
C36 H36 0.9300 . ?

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 Nd1 O1 75.24(9) . 2_566 ?
O1 Nd1 O2 123.51(9) . 2_566 ?
O1 Nd1 O3 76.85(9) . . ?
O1 Nd1 O5 75.03(9) . . ?
O1 Nd1 O6 77.31(9) . 2_566 ?
O1 Nd1 O7 91.63(9) . 2_666 ?
O1 Nd1 N1 146.42(10) . . ?
O1 Nd1 N2 149.06(10) . . ?
O1 Nd1 C1 99.89(9) . 2_566 ?
O1 Nd1 C1 24.65(8) 2_566 2_566 ?
O2 Nd1 O1 48.40(8) 2_566 2_566 ?
O2 Nd1 N1 69.04(9) 2_566 . ?
O2 Nd1 N2 72.16(9) 2_566 . ?
O2 Nd1 C1 23.88(8) 2_566 2_566 ?
O3 Nd1 O1 128.07(8) . 2_566 ?
O3 Nd1 O2 137.91(9) . 2_566 ?
O3 Nd1 N1 116.15(9) . . ?
O3 Nd1 N2 75.34(9) . . ?
O3 Nd1 C1 136.40(9) . 2_566 ?
O5 Nd1 O1 71.35(9) . 2_566 ?
O5 Nd1 O2 82.81(10) . 2_566 ?
O5 Nd1 O3 139.12(10) . . ?
O5 Nd1 O6 132.08(9) . 2_566 ?
O5 Nd1 O7 79.80(10) . 2_666 ?
O5 Nd1 N1 76.30(10) . . ?
O5 Nd1 N2 135.83(10) . . ?
O5 Nd1 C1 77.79(10) . 2_566 ?
O6 Nd1 O1 64.16(8) 2_566 2_566 ?
O6 Nd1 O2 80.89(9) 2_566 2_566 ?
O6 Nd1 O3 67.51(9) 2_566 . ?
O6 Nd1 O7 139.38(9) 2_566 2_666 ?
O6 Nd1 N1 135.91(10) 2_566 . ?
O6 Nd1 N2 79.75(9) 2_566 . ?
O6 Nd1 C1 69.39(9) 2_566 2_566 ?
O7 Nd1 O1 150.48(9) 2_666 2_566 ?
O7 Nd1 O2 134.67(9) 2_666 2_566 ?
O7 Nd1 O3 71.94(9) 2_666 . ?
O7 Nd1 N1 66.27(9) 2_666 . ?
O7 Nd1 N2 92.43(10) 2_666 . ?
O7 Nd1 C1 151.12(10) 2_666 2_566 ?
N1 Nd1 O1 111.33(8) . 2_566 ?
N1 Nd1 C1 90.73(9) . 2_566 ?
N2 Nd1 O1 112.52(9) . 2_566 ?
N2 Nd1 N1 61.06(10) . . ?
N2 Nd1 C1 91.07(10) . 2_566 ?
C2 Fe1 C3 41.09(14) . . ?
C2 Fe1 C4 68.48(15) . . ?
C2 Fe1 C5 68.40(15) . . ?
C2 Fe1 C6 41.29(14) . . ?
C2 Fe1 C9 125.28(16) . . ?
C2 Fe1 C10 163.10(17) . . ?
C2 Fe1 C11 154.73(16) . . ?
C2 Fe1 C12 119.30(15) . . ?
C3 Fe1 C4 40.41(15) . . ?
C3 Fe1 C5 67.93(16) . . ?
C3 Fe1 C9 107.64(17) . . ?
C3 Fe1 C10 126.28(17) . . ?
C3 Fe1 C11 163.06(16) . . ?
C4 Fe1 C10 109.08(17) . . ?
C5 Fe1 C4 40.09(16) . . ?
C5 Fe1 C10 121.28(17) . . ?
C6 Fe1 C3 68.88(16) . . ?
C6 Fe1 C4 68.10(16) . . ?
C6 Fe1 C5 40.30(15) . . ?
C6 Fe1 C9 163.03(16) . . ?
C6 Fe1 C10 154.80(16) . . ?
C6 Fe1 C11 119.96(16) . . ?
C8 Fe1 C2 106.51(16) . . ?
C8 Fe1 C3 119.46(16) . . ?
C8 Fe1 C4 154.62(17) . . ?
C8 Fe1 C5 163.26(16) . . ?
C8 Fe1 C6 125.51(16) . . ?
C8 Fe1 C9 40.53(16) . . ?
C8 Fe1 C10 68.11(17) . . ?
C8 Fe1 C11 68.82(16) . . ?
C8 Fe1 C12 40.97(15) . . ?
C9 Fe1 C4 120.76(17) . . ?
C9 Fe1 C5 155.31(17) . . ?
C9 Fe1 C10 40.41(16) . . ?
C11 Fe1 C4 126.36(16) . . ?
C11 Fe1 C5 108.56(16) . . ?
C11 Fe1 C9 68.19(17) . . ?
C11 Fe1 C10 40.10(16) . . ?
C12 Fe1 C3 154.52(15) . . ?
C12 Fe1 C4 163.46(16) . . ?
C12 Fe1 C5 126.34(16) . . ?
C12 Fe1 C6 107.28(15) . . ?
C12 Fe1 C9 68.28(16) . . ?
C12 Fe1 C10 67.90(16) . . ?
C12 Fe1 C11 40.90(15) . . ?
C14 Fe2 C15 40.66(15) . . ?
C14 Fe2 C16 68.38(16) . . ?
C14 Fe2 C17 69.01(16) . . ?
C14 Fe2 C18 41.34(15) . . ?
C14 Fe2 C20 158.83(16) . . ?
C14 Fe2 C21 157.84(16) . . ?
C14 Fe2 C22 121.69(17) . . ?
C14 Fe2 C23 106.23(18) . . ?
C14 Fe2 C24 121.56(17) . . ?
C15 Fe2 C16 40.36(16) . . ?
C15 Fe2 C17 68.10(17) . . ?
C15 Fe2 C18 68.44(16) . . ?
C15 Fe2 C21 123.33(18) . . ?
C15 Fe2 C22 109.14(18) . . ?
C15 Fe2 C23 123.96(18) . . ?
C17 Fe2 C16 40.14(17) . . ?
C18 Fe2 C16 67.98(17) . . ?
C18 Fe2 C17 40.73(16) . . ?
C18 Fe2 C21 160.11(16) . . ?
C18 Fe2 C22 156.97(19) . . ?
C18 Fe2 C23 120.7(2) . . ?
C20 Fe2 C15 158.96(16) . . ?
C20 Fe2 C16 122.94(17) . . ?
C20 Fe2 C17 107.16(17) . . ?
C20 Fe2 C18 122.26(16) . . ?
C20 Fe2 C21 41.20(16) . . ?
C20 Fe2 C22 68.46(17) . . ?
C20 Fe2 C23 68.63(18) . . ?
C20 Fe2 C24 41.32(17) . . ?
C21 Fe2 C16 109.47(18) . . ?
C21 Fe2 C17 124.55(18) . . ?
C22 Fe2 C16 126.0(2) . . ?
C22 Fe2 C17 161.5(2) . . ?
C22 Fe2 C21 40.43(18) . . ?
C23 Fe2 C16 161.1(2) . . ?
C23 Fe2 C17 156.7(2) . . ?
C23 Fe2 C21 68.3(2) . . ?
C23 Fe2 C22 40.2(2) . . ?
C24 Fe2 C15 158.92(17) . . ?
C24 Fe2 C16 157.93(18) . . ?
C24 Fe2 C17 121.30(19) . . ?
C24 Fe2 C18 105.50(19) . . ?
C24 Fe2 C21 69.08(19) . . ?
C24 Fe2 C22 68.1(2) . . ?
C24 Fe2 C23 40.43(18) . . ?
Nd1 O1 Nd1 104.76(9) . 2_566 ?
C1 O1 Nd1 167.7(2) . . ?
C1 O1 Nd1 87.5(2) . 2_566 ?
C1 O2 Nd1 102.3(2) . 2_566 ?
C7 O3 Nd1 143.1(3) . . ?
C7 O4 H4 109.5 . . ?
C13 O5 Nd1 135.6(2) . . ?
C13 O6 Nd1 140.3(2) . 2_566 ?
C19 O7 Nd1 129.8(3) . 2_666 ?
C25 N1 Nd1 121.8(3) . . ?
C25 N1 C29 118.1(3) . . ?
C29 N1 Nd1 120.0(3) . . ?
C30 N2 Nd1 122.3(3) . . ?
C34 N2 Nd1 120.2(3) . . ?
C34 N2 C30 117.4(4) . . ?
O1 C1 Nd1 67.8(2) . 2_566 ?
O1 C1 C2 119.2(3) . . ?
O2 C1 Nd1 53.78(18) . 2_566 ?
O2 C1 O1 121.1(3) . . ?
O2 C1 C2 119.7(3) . . ?
C2 C1 Nd1 168.5(2) . 2_566 ?
C1 C2 Fe1 124.9(3) . . ?
C3 C2 Fe1 69.7(2) . . ?
C3 C2 C1 126.4(3) . . ?
C3 C2 C6 107.2(3) . . ?
C6 C2 Fe1 69.4(2) . . ?
C6 C2 C1 126.4(3) . . ?
Fe1 C3 H3 125.8 . . ?
C2 C3 Fe1 69.2(2) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Fe1 70.6(2) . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4A 126.7 . . ?
C3 C4 Fe1 69.0(2) . . ?
C3 C4 H4A 125.9 . . ?
C5 C4 Fe1 69.9(2) . . ?
C5 C4 C3 108.1(3) . . ?
C5 C4 H4A 125.9 . . ?
Fe1 C5 H5 127.0 . . ?
C4 C5 Fe1 70.0(2) . . ?
C4 C5 H5 125.7 . . ?
C6 C5 Fe1 68.9(2) . . ?
C6 C5 C4 108.6(3) . . ?
C6 C5 H5 125.7 . . ?
Fe1 C6 H6 125.5 . . ?
C2 C6 Fe1 69.3(2) . . ?
C2 C6 H6 126.1 . . ?
C5 C6 Fe1 70.8(2) . . ?
C5 C6 C2 107.9(3) . . ?
C5 C6 H6 126.1 . . ?
O3 C7 O4 123.5(4) . . ?
O3 C7 C12 121.2(3) . . ?
O4 C7 C12 115.2(3) . . ?
Fe1 C8 H8 125.2 . . ?
C9 C8 Fe1 70.7(2) . . ?
C9 C8 H8 126.0 . . ?
C9 C8 C12 108.0(4) . . ?
C12 C8 Fe1 69.8(2) . . ?
C12 C8 H8 126.0 . . ?
Fe1 C9 H9 126.6 . . ?
C8 C9 Fe1 68.8(2) . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.8(4) . . ?
C10 C9 Fe1 70.1(2) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 127.1 . . ?
C9 C10 Fe1 69.5(2) . . ?
C9 C10 H10 125.7 . . ?
C11 C10 Fe1 69.3(2) . . ?
C11 C10 C9 108.6(4) . . ?
C11 C10 H10 125.7 . . ?
Fe1 C11 H11 125.6 . . ?
C10 C11 Fe1 70.6(2) . . ?
C10 C11 H11 126.1 . . ?
C10 C11 C12 107.7(3) . . ?
C12 C11 Fe1 69.2(2) . . ?
C12 C11 H11 126.1 . . ?
C7 C12 Fe1 121.4(3) . . ?
C8 C12 Fe1 69.3(2) . . ?
C8 C12 C7 125.3(3) . . ?
C8 C12 C11 107.9(3) . . ?
C11 C12 Fe1 69.9(2) . . ?
C11 C12 C7 126.5(3) . . ?
O5 C13 C14 117.5(3) . . ?
O6 C13 O5 126.4(3) . . ?
O6 C13 C14 116.1(3) . . ?
C13 C14 Fe2 121.0(3) . . ?
C15 C14 Fe2 70.3(2) . . ?
C15 C14 C13 125.5(3) . . ?
C15 C14 C18 107.5(3) . . ?
C18 C14 Fe2 70.0(2) . . ?
C18 C14 C13 126.9(3) . . ?
Fe2 C15 H15 126.3 . . ?
C14 C15 Fe2 69.0(2) . . ?
C14 C15 H15 125.7 . . ?
C14 C15 C16 108.5(4) . . ?
C16 C15 Fe2 70.5(2) . . ?
C16 C15 H15 125.7 . . ?
Fe2 C16 H16 127.0 . . ?
C15 C16 Fe2 69.1(2) . . ?
C15 C16 H16 125.8 . . ?
C17 C16 Fe2 69.7(2) . . ?
C17 C16 C15 108.4(4) . . ?
C17 C16 H16 125.8 . . ?
Fe2 C17 H17 126.1 . . ?
C16 C17 Fe2 70.2(2) . . ?
C16 C17 H17 126.1 . . ?
C16 C17 C18 107.9(4) . . ?
C18 C17 Fe2 69.2(2) . . ?
C18 C17 H17 126.1 . . ?
Fe2 C18 H18 126.7 . . ?
C14 C18 Fe2 68.7(2) . . ?
C14 C18 H18 126.2 . . ?
C17 C18 Fe2 70.1(2) . . ?
C17 C18 C14 107.7(4) . . ?
C17 C18 H18 126.2 . . ?
O7 C19 O8 124.8(4) . . ?
O7 C19 C20 119.5(4) . . ?
O8 C19 C20 115.7(4) . . ?
C19 C20 Fe2 122.1(3) . . ?
C21 C20 Fe2 70.1(2) . . ?
C21 C20 C19 125.0(4) . . ?
C24 C20 Fe2 69.3(2) . . ?
C24 C20 C19 127.3(4) . . ?
C24 C20 C21 107.5(4) . . ?
Fe2 C21 H21 126.8 . . ?
C20 C21 Fe2 68.7(2) . . ?
C20 C21 H21 126.5 . . ?
C22 C21 Fe2 69.6(3) . . ?
C22 C21 C20 107.1(4) . . ?
C22 C21 H21 126.5 . . ?
Fe2 C22 H22 126.3 . . ?
C21 C22 Fe2 70.0(2) . . ?
C21 C22 H22 125.4 . . ?
C23 C22 Fe2 69.9(3) . . ?
C23 C22 C21 109.1(4) . . ?
C23 C22 H22 125.4 . . ?
Fe2 C23 H23 126.6 . . ?
C22 C23 Fe2 69.9(3) . . ?
C22 C23 H23 125.8 . . ?
C22 C23 C24 108.4(4) . . ?
C24 C23 Fe2 69.2(3) . . ?
C24 C23 H23 125.8 . . ?
Fe2 C24 H24 125.9 . . ?
C20 C24 Fe2 69.3(2) . . ?
C20 C24 H24 126.0 . . ?
C23 C24 Fe2 70.3(3) . . ?
C23 C24 C20 107.9(4) . . ?
C23 C24 H24 126.0 . . ?
N1 C25 H25 118.3 . . ?
N1 C25 C26 123.4(5) . . ?
C26 C25 H25 118.3 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(5) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 117.4(4) . . ?
C27 C28 C35 123.8(4) . . ?
C29 C28 C35 118.8(5) . . ?
N1 C29 C28 122.3(4) . . ?
N1 C29 C30 118.8(3) . . ?
C28 C29 C30 119.0(4) . . ?
N2 C30 C29 117.7(4) . . ?
N2 C30 C31 122.3(4) . . ?
C31 C30 C29 120.0(4) . . ?
C30 C31 C36 118.9(5) . . ?
C32 C31 C30 117.5(4) . . ?
C32 C31 C36 123.7(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.9 . . ?
C32 C33 C34 118.2(5) . . ?
C34 C33 H33 120.9 . . ?
N2 C34 C33 124.4(4) . . ?
N2 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
C28 C35 H35 119.1 . . ?
C36 C35 C28 121.8(4) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.6(5) . . ?
C35 C36 H36 119.2 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160125f
_database_code_depnum_ccdc_archive 'CCDC 1469571'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C80 H80 Ce4 Fe6 O32), 0.5(H4 O2)'
_chemical_formula_sum            'C40 H42 Ce2 Fe3 O17'
_chemical_formula_weight         1242.52
_chemical_melting_point          ?
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'
Ce Ce -0.2486 2.6331 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.3229(11)
_cell_length_b                   10.4130(9)
_cell_length_c                   17.3743(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.4170(10)
_cell_angle_gamma                90
_cell_volume                     2048.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3115
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.511
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.559
_exptl_absorpt_coefficient_mu    3.291
_exptl_absorpt_correction_T_max  0.8270
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12774
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         2.280
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3384
_reflns_number_total             5010
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.675
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C19-C20
 1.53 with sigma of 0.02
 O7-H7B
 0.85 with sigma of 0.01
 O7-H7A
 0.85 with sigma of 0.01
 H8A-H9B_$1
 2.1 with sigma of 0.02
 C19A-H7B
 1.937175 with sigma of 0.02
 Ce1-H7B
 3.126523 with sigma of 0.02
 C19-H7A
 1.929865 with sigma of 0.02
 Ce1-H7A
 3.05106 with sigma of 0.02
 C19A-O7 \\sim O7-C19
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C19A \\sim C19 \\sim C20A \\sim C20: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C19A) = Uanis(C19)
4. Others
 Sof(H7B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=1-FVAR(1)
 Sof(H7A)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 FVAR(1)
 Fixed Sof: H9A(0.5) H9B(0.5)
5.a Free rotating group:
 O9(H9A,H9B)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C19(H19C,H19D), C19A(H19A,H19B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.e Idealised Me refined as rotating group:
 C20(H20D,H20E,H20F), C20A(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.43874(3) 0.47208(3) 0.38325(2) 0.02129(11) Uani 1 1 d D . . . .
Fe1 Fe 0.51014(7) 0.22395(8) 0.09799(5) 0.0243(2) Uani 1 1 d . . . . .
Fe2 Fe 0.5000 0.0000 0.5000 0.0267(3) Uani 1 2 d S T P . .
O1 O 0.2866(4) 0.4844(4) 0.1343(2) 0.0315(10) Uani 1 1 d . . . . .
O2 O 0.2212(3) 0.3872(4) 0.0298(2) 0.0262(9) Uani 1 1 d . . . . .
O3 O 0.3766(4) 0.2833(4) 0.3042(2) 0.0393(11) Uani 1 1 d . . . . .
O4 O 0.5648(4) 0.3311(4) 0.2964(2) 0.0347(10) Uani 1 1 d . . . . .
O5 O 0.5465(4) 0.3580(4) 0.4856(2) 0.0293(9) Uani 1 1 d . . . . .
O6 O 0.6144(4) 0.3004(4) 0.5991(2) 0.0431(12) Uani 1 1 d . . . . .
O7 O 0.4169(4) 0.5731(4) 0.2523(2) 0.0371(11) Uani 1 1 d D . . . .
H7B H 0.377(15) 0.546(9) 0.214(4) 0.056 Uiso 0.352(13) 1 d DR . . A 2
H7A H 0.386(10) 0.530(3) 0.215(2) 0.056 Uiso 0.648(13) 1 d DR . . A 1
O8 O 0.6407(4) 0.5812(4) 0.3809(2) 0.0361(11) Uani 1 1 d . . . . .
H8A H 0.6929 0.5395 0.3500 0.054 Uiso 1 1 d DGR . . . .
H8B H 0.6743 0.5847 0.4286 0.054 Uiso 1 1 d GR . . . .
C1 C 0.3068(5) 0.4191(5) 0.0740(3) 0.0230(12) Uani 1 1 d . . . . .
C2 C 0.4272(5) 0.3808(5) 0.0551(3) 0.0228(12) Uani 1 1 d . . . . .
C3 C 0.4598(6) 0.2966(6) -0.0062(3) 0.0303(14) Uani 1 1 d . . . . .
H3 H 0.4088 0.2582 -0.0415 0.036 Uiso 1 1 calc R . . . .
C4 C 0.5840(6) 0.2824(6) -0.0032(3) 0.0327(15) Uani 1 1 d . . . . .
H4 H 0.6287 0.2327 -0.0366 0.039 Uiso 1 1 calc R . . . .
C5 C 0.6291(6) 0.3563(6) 0.0590(4) 0.0339(15) Uani 1 1 d . . . . .
H5 H 0.7079 0.3632 0.0739 0.041 Uiso 1 1 calc R . . . .
C6 C 0.5322(5) 0.4173(6) 0.0939(3) 0.0260(13) Uani 1 1 d . . . . .
H6 H 0.5365 0.4727 0.1358 0.031 Uiso 1 1 calc R . . . .
C7 C 0.4747(5) 0.2685(6) 0.2729(3) 0.0266(13) Uani 1 1 d . . . . .
C8 C 0.4883(5) 0.1737(5) 0.2099(3) 0.0255(13) Uani 1 1 d . . . . .
C9 C 0.3934(5) 0.1241(6) 0.1648(3) 0.0302(14) Uani 1 1 d . . . . .
H9 H 0.3135 0.1416 0.1712 0.036 Uiso 1 1 calc R . . . .
C10 C 0.4436(6) 0.0427(5) 0.1082(4) 0.0327(15) Uani 1 1 d . . . . .
H10 H 0.4017 -0.0020 0.0705 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5678(6) 0.0407(6) 0.1183(4) 0.0328(15) Uani 1 1 d . . . . .
H11 H 0.6211 -0.0061 0.0890 0.039 Uiso 1 1 calc R . . . .
C12 C 0.5964(6) 0.1217(6) 0.1804(4) 0.0342(15) Uani 1 1 d . . . . .
H12 H 0.6720 0.1387 0.1991 0.041 Uiso 1 1 calc R . . . .
C13 C 0.5901(5) 0.2751(5) 0.5302(4) 0.0261(13) Uani 1 1 d . . . . .
C14 C 0.6198(5) 0.1447(5) 0.5029(3) 0.0254(13) Uani 1 1 d . . . . .
C15 C 0.6571(6) 0.0421(5) 0.5512(4) 0.0346(15) Uani 1 1 d . . . . .
H15 H 0.6713 0.0480 0.6039 0.041 Uiso 1 1 calc R . . . .
C16 C 0.6690(6) -0.0696(6) 0.5067(5) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.6921 -0.1501 0.5244 0.055 Uiso 1 1 calc R . . . .
C17 C 0.6391(6) -0.0369(6) 0.4295(5) 0.0421(18) Uani 1 1 d . . . . .
H17 H 0.6387 -0.0927 0.3877 0.051 Uiso 1 1 calc R . . . .
C18 C 0.6102(5) 0.0949(6) 0.4272(4) 0.0338(15) Uani 1 1 d . . . . .
H18 H 0.5885 0.1411 0.3835 0.041 Uiso 1 1 calc R . . . .
C19 C 0.4203(19) 0.7086(12) 0.2291(16) 0.110(3) Uani 0.648(13) 1 d D U . A 1
H19C H 0.3710 0.7586 0.2633 0.132 Uiso 0.648(13) 1 calc R . . A 1
H19D H 0.3886 0.7170 0.1773 0.132 Uiso 0.648(13) 1 calc R . . A 1
C19A C 0.454(4) 0.7059(17) 0.238(3) 0.110(3) Uani 0.352(13) 1 d D U . A 2
H19A H 0.5018 0.7087 0.1918 0.132 Uiso 0.352(13) 1 calc R . . A 2
H19B H 0.5022 0.7357 0.2806 0.132 Uiso 0.352(13) 1 calc R . . A 2
C20 C 0.5456(16) 0.7613(15) 0.2314(9) 0.115(4) Uani 0.648(13) 1 d D U . A 1
H20D H 0.5622 0.8043 0.1838 0.173 Uiso 0.648(13) 1 calc GR . . A 1
H20E H 0.6004 0.6918 0.2386 0.173 Uiso 0.648(13) 1 calc GR . . A 1
H20F H 0.5533 0.8209 0.2733 0.173 Uiso 0.648(13) 1 calc GR . . A 1
C20A C 0.345(3) 0.798(3) 0.2276(16) 0.112(5) Uani 0.352(13) 1 d . U . A 2
H20A H 0.3027 0.7752 0.1815 0.168 Uiso 0.352(13) 1 calc GR . . A 2
H20B H 0.3719 0.8849 0.2240 0.168 Uiso 0.352(13) 1 calc GR . . A 2
H20C H 0.2937 0.7892 0.2711 0.168 Uiso 0.352(13) 1 calc GR . . A 2
O9 O 0.7500 0.4745(7) 0.2500 0.0468(18) Uani 1 2 d S T P . .
H9A H 0.6802 0.4528 0.2372 0.070 Uiso 0.5 1 d G . . . .
H9B H 0.7965 0.4115 0.2430 0.070 Uiso 0.5 1 d DG . . . .


_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
Ce1 O1 2.571(4) 2 ?
Ce1 O2 2.527(4) 2 ?
Ce1 O3 2.497(4) . ?
Ce1 O4 2.550(4) . ?
Ce1 O5 2.889(4) 3_666 ?
Ce1 O5 2.455(4) . ?
Ce1 O6 2.464(4) 3_666 ?
Ce1 O7 2.518(4) . ?
Ce1 O8 2.554(4) . ?
Ce1 C1 2.936(6) 2 ?
Ce1 C7 2.889(6) . ?
Ce1 C13 3.051(6) 3_666 ?
Fe1 C2 2.024(5) . ?
Fe1 C3 2.039(6) . ?
Fe1 C4 2.045(6) . ?
Fe1 C5 2.046(6) . ?
Fe1 C6 2.030(6) . ?
Fe1 C8 2.031(6) . ?
Fe1 C9 2.049(6) . ?
Fe1 C10 2.040(6) . ?
Fe1 C11 2.047(6) . ?
Fe1 C12 2.029(6) . ?
Fe2 C14 2.028(6) . ?
Fe2 C14 2.028(6) 3_656 ?
Fe2 C15 2.031(6) . ?
Fe2 C15 2.031(6) 3_656 ?
Fe2 C16 2.049(6) 3_656 ?
Fe2 C16 2.049(6) . ?
Fe2 C17 2.039(6) . ?
Fe2 C17 2.039(6) 3_656 ?
Fe2 C18 2.039(6) 3_656 ?
Fe2 C18 2.039(6) . ?
O1 Ce1 2.571(4) 2 ?
O1 C1 1.271(7) . ?
O2 Ce1 2.527(4) 2 ?
O2 C1 1.276(7) . ?
O3 C7 1.249(7) . ?
O4 C7 1.276(7) . ?
O5 Ce1 2.889(4) 3_666 ?
O5 C13 1.259(7) . ?
O6 Ce1 2.464(4) 3_666 ?
O6 C13 1.255(7) . ?
O7 H7B 0.854(10) . ?
O7 H7A 0.856(10) . ?
O7 C19 1.467(10) . ?
O7 C19A 1.467(10) . ?
O8 H8A 0.9120 . ?
O8 H8B 0.9106 . ?
C1 Ce1 2.936(6) 2 ?
C1 C2 1.460(8) . ?
C2 C3 1.429(7) . ?
C2 C6 1.414(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.419(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.483(8) . ?
C8 C9 1.422(8) . ?
C8 C12 1.437(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.421(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.416(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.407(8) . ?
C12 H12 0.9300 . ?
C13 Ce1 3.051(6) 3_666 ?
C13 C14 1.478(8) . ?
C14 C15 1.421(8) . ?
C14 C18 1.417(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.404(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.423(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.411(9) . ?
C18 H18 0.9300 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C20 1.521(16) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A C20A 1.57(4) . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
O9 H9A 0.8503 . ?
O9 H9B 0.8502 . ?

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 Ce1 O5 96.58(12) 2 3_666 ?
O1 Ce1 C1 25.61(14) 2 2 ?
O1 Ce1 C7 95.87(16) 2 . ?
O1 Ce1 C13 84.58(14) 2 3_666 ?
O2 Ce1 O1 51.19(13) 2 2 ?
O2 Ce1 O4 124.01(13) 2 . ?
O2 Ce1 O5 77.31(12) 2 3_666 ?
O2 Ce1 O8 144.19(13) 2 . ?
O2 Ce1 C1 25.65(13) 2 2 ?
O2 Ce1 C7 104.19(14) 2 . ?
O2 Ce1 C13 85.83(14) 2 3_666 ?
O3 Ce1 O1 72.45(14) . 2 ?
O3 Ce1 O2 81.55(13) . 2 ?
O3 Ce1 O4 51.53(13) . . ?
O3 Ce1 O5 158.56(13) . 3_666 ?
O3 Ce1 O7 78.82(14) . . ?
O3 Ce1 O8 126.19(14) . . ?
O3 Ce1 C1 74.20(14) . 2 ?
O3 Ce1 C7 25.52(14) . . ?
O3 Ce1 C13 156.93(15) . 3_666 ?
O4 Ce1 O1 121.20(13) . 2 ?
O4 Ce1 O5 142.18(12) . 3_666 ?
O4 Ce1 O8 75.02(14) . . ?
O4 Ce1 C1 125.26(14) . 2 ?
O4 Ce1 C7 26.19(14) . . ?
O4 Ce1 C13 148.32(14) . 3_666 ?
O5 Ce1 O1 126.70(13) . 2 ?
O5 Ce1 O2 75.66(13) . 2 ?
O5 Ce1 O3 98.86(14) . . ?
O5 Ce1 O4 82.68(13) . . ?
O5 Ce1 O5 72.52(13) . 3_666 ?
O5 Ce1 O6 119.73(14) . 3_666 ?
O5 Ce1 O7 154.38(15) . . ?
O5 Ce1 O8 77.68(13) . . ?
O5 Ce1 C1 101.10(15) . 2 ?
O5 Ce1 C1 87.98(13) 3_666 2 ?
O5 Ce1 C7 93.08(15) . . ?
O5 Ce1 C13 24.27(13) 3_666 3_666 ?
O5 Ce1 C13 96.61(15) . 3_666 ?
O6 Ce1 O1 73.96(15) 3_666 2 ?
O6 Ce1 O2 94.90(14) 3_666 2 ?
O6 Ce1 O3 139.23(15) 3_666 . ?
O6 Ce1 O4 139.93(15) 3_666 . ?
O6 Ce1 O5 47.62(12) 3_666 3_666 ?
O6 Ce1 O7 71.82(14) 3_666 . ?
O6 Ce1 O8 78.08(16) 3_666 . ?
O6 Ce1 C1 85.21(16) 3_666 2 ?
O6 Ce1 C7 145.45(15) 3_666 . ?
O6 Ce1 C13 23.35(14) 3_666 3_666 ?
O7 Ce1 O1 77.35(14) . 2 ?
O7 Ce1 O2 128.35(14) . 2 ?
O7 Ce1 O4 75.96(15) . . ?
O7 Ce1 O5 117.50(13) . 3_666 ?
O7 Ce1 O8 83.21(14) . . ?
O7 Ce1 C1 102.72(16) . 2 ?
O7 Ce1 C7 73.75(15) . . ?
O7 Ce1 C13 94.29(15) . 3_666 ?
O8 Ce1 O1 149.75(13) . 2 ?
O8 Ce1 O5 72.14(13) . 3_666 ?
O8 Ce1 C1 159.61(15) . 2 ?
O8 Ce1 C7 100.69(16) . . ?
O8 Ce1 C13 73.91(15) . 3_666 ?
C1 Ce1 C13 86.11(15) 2 3_666 ?
C7 Ce1 O5 164.85(15) . 3_666 ?
C7 Ce1 C1 99.70(16) . 2 ?
C7 Ce1 C13 167.55(16) . 3_666 ?
C2 Fe1 C3 41.2(2) . . ?
C2 Fe1 C4 68.6(2) . . ?
C2 Fe1 C5 68.9(2) . . ?
C2 Fe1 C6 40.8(2) . . ?
C2 Fe1 C8 120.1(2) . . ?
C2 Fe1 C9 108.6(2) . . ?
C2 Fe1 C10 127.4(3) . . ?
C2 Fe1 C11 164.3(2) . . ?
C2 Fe1 C12 154.6(2) . . ?
C3 Fe1 C4 40.5(2) . . ?
C3 Fe1 C5 68.7(3) . . ?
C3 Fe1 C9 120.9(3) . . ?
C3 Fe1 C10 108.6(3) . . ?
C3 Fe1 C11 125.8(2) . . ?
C4 Fe1 C5 40.6(2) . . ?
C4 Fe1 C9 155.2(3) . . ?
C4 Fe1 C11 107.1(3) . . ?
C5 Fe1 C9 163.4(2) . . ?
C5 Fe1 C11 118.4(3) . . ?
C6 Fe1 C3 68.5(2) . . ?
C6 Fe1 C4 67.9(2) . . ?
C6 Fe1 C5 40.4(2) . . ?
C6 Fe1 C8 107.8(2) . . ?
C6 Fe1 C9 127.1(2) . . ?
C6 Fe1 C10 165.0(2) . . ?
C6 Fe1 C11 153.1(3) . . ?
C8 Fe1 C3 155.6(2) . . ?
C8 Fe1 C4 162.5(3) . . ?
C8 Fe1 C5 125.2(3) . . ?
C8 Fe1 C9 40.8(2) . . ?
C8 Fe1 C10 68.4(2) . . ?
C8 Fe1 C11 68.7(2) . . ?
C10 Fe1 C4 120.2(3) . . ?
C10 Fe1 C5 153.6(3) . . ?
C10 Fe1 C9 40.7(2) . . ?
C10 Fe1 C11 40.5(2) . . ?
C11 Fe1 C9 68.6(2) . . ?
C12 Fe1 C3 162.0(2) . . ?
C12 Fe1 C4 124.4(3) . . ?
C12 Fe1 C5 105.8(3) . . ?
C12 Fe1 C6 119.1(3) . . ?
C12 Fe1 C8 41.5(2) . . ?
C12 Fe1 C9 69.1(3) . . ?
C12 Fe1 C10 68.3(3) . . ?
C12 Fe1 C11 40.4(2) . . ?
C14 Fe2 C14 180.0(2) 3_656 . ?
C14 Fe2 C15 41.0(2) . . ?
C14 Fe2 C15 139.0(2) . 3_656 ?
C14 Fe2 C15 139.0(2) 3_656 . ?
C14 Fe2 C15 41.0(2) 3_656 3_656 ?
C14 Fe2 C16 68.7(2) . . ?
C14 Fe2 C16 111.3(2) 3_656 . ?
C14 Fe2 C16 68.7(2) 3_656 3_656 ?
C14 Fe2 C16 111.3(2) . 3_656 ?
C14 Fe2 C17 111.4(2) 3_656 . ?
C14 Fe2 C17 68.6(2) . . ?
C14 Fe2 C17 111.4(2) . 3_656 ?
C14 Fe2 C17 68.6(2) 3_656 3_656 ?
C14 Fe2 C18 139.2(2) . 3_656 ?
C14 Fe2 C18 40.8(2) 3_656 3_656 ?
C14 Fe2 C18 40.8(2) . . ?
C14 Fe2 C18 139.2(2) 3_656 . ?
C15 Fe2 C15 180.0(3) . 3_656 ?
C15 Fe2 C16 139.7(3) . 3_656 ?
C15 Fe2 C16 40.3(3) 3_656 3_656 ?
C15 Fe2 C16 139.7(3) 3_656 . ?
C15 Fe2 C16 40.3(3) . . ?
C15 Fe2 C17 112.0(3) . 3_656 ?
C15 Fe2 C17 68.0(3) 3_656 3_656 ?
C15 Fe2 C17 112.0(3) 3_656 . ?
C15 Fe2 C17 68.0(3) . . ?
C15 Fe2 C18 111.8(3) . 3_656 ?
C15 Fe2 C18 68.2(3) . . ?
C15 Fe2 C18 111.8(3) 3_656 . ?
C15 Fe2 C18 68.2(3) 3_656 3_656 ?
C16 Fe2 C16 180.0 . 3_656 ?
C17 Fe2 C16 139.3(3) 3_656 . ?
C17 Fe2 C16 139.3(3) . 3_656 ?
C17 Fe2 C16 40.7(3) 3_656 3_656 ?
C17 Fe2 C16 40.7(3) . . ?
C17 Fe2 C17 180.0 . 3_656 ?
C18 Fe2 C16 111.6(3) 3_656 . ?
C18 Fe2 C16 111.6(3) . 3_656 ?
C18 Fe2 C16 68.4(3) . . ?
C18 Fe2 C16 68.4(3) 3_656 3_656 ?
C18 Fe2 C17 139.5(2) . 3_656 ?
C18 Fe2 C17 139.5(2) 3_656 . ?
C18 Fe2 C17 40.5(2) 3_656 3_656 ?
C18 Fe2 C17 40.5(2) . . ?
C18 Fe2 C18 180.0 . 3_656 ?
C1 O1 Ce1 93.4(4) . 2 ?
C1 O2 Ce1 95.4(3) . 2 ?
C7 O3 Ce1 95.1(4) . . ?
C7 O4 Ce1 91.9(3) . . ?
Ce1 O5 Ce1 107.48(13) . 3_666 ?
C13 O5 Ce1 165.6(4) . . ?
C13 O5 Ce1 85.1(3) . 3_666 ?
C13 O6 Ce1 105.6(4) . 3_666 ?
Ce1 O7 H7B 128(2) . . ?
Ce1 O7 H7A 119.8(17) . . ?
C19 O7 Ce1 130.3(11) . . ?
C19 O7 H7A 108.1(17) . . ?
C19A O7 Ce1 121.4(19) . . ?
C19A O7 H7B 109.5(19) . . ?
Ce1 O8 H8A 112.5 . . ?
Ce1 O8 H8B 111.8 . . ?
H8A O8 H8B 106.6 . . ?
O1 C1 Ce1 60.9(3) . 2 ?
O1 C1 O2 119.7(5) . . ?
O1 C1 C2 120.4(5) . . ?
O2 C1 Ce1 59.0(3) . 2 ?
O2 C1 C2 120.0(5) . . ?
C2 C1 Ce1 174.8(4) . 2 ?
C1 C2 Fe1 124.7(4) . . ?
C3 C2 Fe1 70.0(3) . . ?
C3 C2 C1 125.6(5) . . ?
C6 C2 Fe1 69.8(3) . . ?
C6 C2 C1 127.0(5) . . ?
C6 C2 C3 107.3(5) . . ?
Fe1 C3 H3 126.4 . . ?
C2 C3 Fe1 68.9(3) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 Fe1 70.0(4) . . ?
C4 C3 C2 107.5(6) . . ?
C4 C3 H3 126.3 . . ?
Fe1 C4 H4 126.8 . . ?
C3 C4 Fe1 69.5(3) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.8(5) . . ?
C5 C4 Fe1 69.7(3) . . ?
C5 C4 H4 125.6 . . ?
Fe1 C5 H5 126.3 . . ?
C4 C5 Fe1 69.7(3) . . ?
C4 C5 H5 126.4 . . ?
C6 C5 Fe1 69.1(3) . . ?
C6 C5 C4 107.1(6) . . ?
C6 C5 H5 126.4 . . ?
Fe1 C6 H6 126.4 . . ?
C2 C6 Fe1 69.4(3) . . ?
C2 C6 H6 125.4 . . ?
C5 C6 Fe1 70.4(3) . . ?
C5 C6 C2 109.2(5) . . ?
C5 C6 H6 125.4 . . ?
O3 C7 Ce1 59.4(3) . . ?
O3 C7 O4 120.7(5) . . ?
O3 C7 C8 120.0(5) . . ?
O4 C7 Ce1 61.9(3) . . ?
O4 C7 C8 119.3(5) . . ?
C8 C7 Ce1 173.8(4) . . ?
C7 C8 Fe1 123.3(4) . . ?
C9 C8 Fe1 70.3(3) . . ?
C9 C8 C7 124.5(5) . . ?
C9 C8 C12 108.0(5) . . ?
C12 C8 Fe1 69.2(3) . . ?
C12 C8 C7 127.4(5) . . ?
Fe1 C9 H9 126.9 . . ?
C8 C9 Fe1 68.9(3) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 Fe1 69.3(3) . . ?
C10 C9 C8 107.1(5) . . ?
C10 C9 H9 126.5 . . ?
Fe1 C10 H10 126.1 . . ?
C9 C10 Fe1 70.0(3) . . ?
C9 C10 H10 125.5 . . ?
C11 C10 Fe1 70.0(4) . . ?
C11 C10 C9 109.0(6) . . ?
C11 C10 H10 125.5 . . ?
Fe1 C11 H11 127.0 . . ?
C10 C11 Fe1 69.5(3) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 Fe1 69.1(3) . . ?
C12 C11 C10 108.0(6) . . ?
C12 C11 H11 126.0 . . ?
Fe1 C12 H12 125.7 . . ?
C8 C12 Fe1 69.3(3) . . ?
C8 C12 H12 126.0 . . ?
C11 C12 Fe1 70.5(4) . . ?
C11 C12 C8 107.9(6) . . ?
C11 C12 H12 126.0 . . ?
O5 C13 Ce1 70.7(3) . 3_666 ?
O5 C13 C14 121.4(5) . . ?
O6 C13 Ce1 51.1(3) . 3_666 ?
O6 C13 O5 121.7(5) . . ?
O6 C13 C14 116.8(5) . . ?
C14 C13 Ce1 167.6(4) . 3_666 ?
C13 C14 Fe2 122.5(4) . . ?
C15 C14 Fe2 69.6(3) . . ?
C15 C14 C13 124.6(6) . . ?
C18 C14 Fe2 70.0(3) . . ?
C18 C14 C13 128.2(6) . . ?
C18 C14 C15 107.1(5) . . ?
Fe2 C15 H15 126.2 . . ?
C14 C15 Fe2 69.4(3) . . ?
C14 C15 H15 125.5 . . ?
C16 C15 Fe2 70.5(4) . . ?
C16 C15 C14 109.1(6) . . ?
C16 C15 H15 125.5 . . ?
Fe2 C16 H16 126.7 . . ?
C15 C16 Fe2 69.2(4) . . ?
C15 C16 H16 126.3 . . ?
C15 C16 C17 107.3(6) . . ?
C17 C16 Fe2 69.3(4) . . ?
C17 C16 H16 126.3 . . ?
Fe2 C17 H17 126.0 . . ?
C16 C17 Fe2 70.0(4) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 Fe2 69.7(3) . . ?
C18 C17 C16 108.2(6) . . ?
C18 C17 H17 125.9 . . ?
Fe2 C18 H18 126.7 . . ?
C14 C18 Fe2 69.2(3) . . ?
C14 C18 H18 125.8 . . ?
C17 C18 Fe2 69.8(4) . . ?
C17 C18 C14 108.3(6) . . ?
C17 C18 H18 125.8 . . ?
O7 C19 H19C 109.3 . . ?
O7 C19 H19D 109.3 . . ?
O7 C19 C20 111.5(13) . . ?
H19C C19 H19D 108.0 . . ?
C20 C19 H19C 109.3 . . ?
C20 C19 H19D 109.3 . . ?
O7 C19A H19A 109.3 . . ?
O7 C19A H19B 109.3 . . ?
O7 C19A C20A 112(2) . . ?
H19A C19A H19B 108.0 . . ?
C20A C19A H19A 109.3 . . ?
C20A C19A H19B 109.3 . . ?
C19 C20 H20D 109.5 . . ?
C19 C20 H20E 109.5 . . ?
C19 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
H9A O9 H9B 109.5 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_151204a
_database_code_depnum_ccdc_archive 'CCDC 1469573'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C80 H80 Fe6 O32 Pr4), H2 O'
_chemical_formula_sum            'C40 H42 Fe3 O17 Pr2'
_chemical_formula_weight         1244.10
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.3555(11)
_cell_length_b                   10.4486(9)
_cell_length_c                   17.4158(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.5620(10)
_cell_angle_gamma                90
_cell_volume                     2066.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2273
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.206
_cell_measurement_theta_min      3.046
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    3.418
_exptl_absorpt_correction_T_max  0.8477
_exptl_absorpt_correction_T_min  0.5942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13048
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3243
_reflns_number_total             5078
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.017
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5078
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      0.914
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C20A-C19 = C19-C20
 1.55 with sigma of 0.02
 O7-H7
 0.85 with sigma of 0.01
 C19-H7
 1.92618 with sigma of 0.02
 Pr1-H7
 3.061402 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
O7 \\sim C19 \\sim C20 \\sim C20A: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(1)
 Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=FVAR(1)
5.a Free rotating group:
 O9(H9A)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C19(H19C,H19D), C19(H19A,H19B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.56144(3) 0.52758(3) 0.61684(2) 0.02668(12) Uani 1 1 d D . . . .
Fe1 Fe 0.49060(9) 0.77558(9) 0.90174(5) 0.0296(2) Uani 1 1 d . . . . .
Fe2 Fe 0.5000 1.0000 0.5000 0.0329(3) Uani 1 2 d S T P . .
O1 O 0.7137(4) 0.5148(5) 0.8654(3) 0.0356(11) Uani 1 1 d . . . . .
O2 O 0.7809(4) 0.6122(4) 0.9694(2) 0.0320(11) Uani 1 1 d . . . . .
O3 O 0.4358(4) 0.6669(5) 0.7030(3) 0.0386(12) Uani 1 1 d . . . . .
O4 O 0.6246(4) 0.7151(5) 0.6956(3) 0.0443(13) Uani 1 1 d . . . . .
O5 O 0.4531(4) 0.6410(4) 0.5147(2) 0.0352(11) Uani 1 1 d . . . . .
O6 O 0.3860(5) 0.6984(5) 0.4015(3) 0.0490(14) Uani 1 1 d . . . . .
O7 O 0.5821(6) 0.4279(6) 0.7471(3) 0.0665(14) Uani 1 1 d D U . . .
H7 H 0.610(8) 0.468(3) 0.7856(17) 0.100 Uiso 1 1 d DR . . . .
O8 O 0.3624(4) 0.4169(5) 0.6189(3) 0.0405(12) Uani 1 1 d . . . . .
H8A H 0.3180 0.4511 0.6537 0.061 Uiso 1 1 d GR . . . .
H8B H 0.3248 0.4329 0.5792 0.061 Uiso 1 1 d GR . . . .
C1 C 0.6948(6) 0.5800(6) 0.9259(4) 0.0275(14) Uani 1 1 d . . . . .
C2 C 0.5744(6) 0.6196(6) 0.9451(4) 0.0304(15) Uani 1 1 d . . . . .
C3 C 0.4689(6) 0.5824(6) 0.9062(4) 0.0314(15) Uani 1 1 d . . . . .
H3 H 0.4642 0.5267 0.8646 0.038 Uiso 1 1 calc R . . . .
C4 C 0.3728(6) 0.6440(7) 0.9409(4) 0.0378(17) Uani 1 1 d . . . . .
H4 H 0.2943 0.6379 0.9256 0.045 Uiso 1 1 calc R . . . .
C5 C 0.4168(6) 0.7168(7) 1.0033(4) 0.0401(18) Uani 1 1 d . . . . .
H5 H 0.3717 0.7649 1.0370 0.048 Uiso 1 1 calc R . . . .
C6 C 0.5416(6) 0.7041(7) 1.0060(4) 0.0332(16) Uani 1 1 d . . . . .
H6 H 0.5925 0.7434 1.0409 0.040 Uiso 1 1 calc R . . . .
C7 C 0.5272(7) 0.7293(6) 0.7265(4) 0.0362(17) Uani 1 1 d . . . . .
C8 C 0.5130(6) 0.8252(6) 0.7890(4) 0.0303(15) Uani 1 1 d . . . . .
C9 C 0.6063(6) 0.8758(6) 0.8351(4) 0.0363(17) Uani 1 1 d . . . . .
H9 H 0.6860 0.8580 0.8293 0.044 Uiso 1 1 calc R . . . .
C10 C 0.5574(7) 0.9579(6) 0.8913(4) 0.0400(18) Uani 1 1 d . . . . .
H10 H 0.5993 1.0029 0.9286 0.048 Uiso 1 1 calc R . . . .
C11 C 0.4330(7) 0.9594(6) 0.8806(4) 0.0386(18) Uani 1 1 d . . . . .
H11 H 0.3799 1.0066 0.9094 0.046 Uiso 1 1 calc R . . . .
C12 C 0.4034(6) 0.8760(7) 0.8182(4) 0.0367(17) Uani 1 1 d . . . . .
H12 H 0.3281 0.8579 0.7997 0.044 Uiso 1 1 calc R . . . .
C13 C 0.4098(6) 0.7233(6) 0.4700(4) 0.0328(16) Uani 1 1 d . . . . .
C14 C 0.3803(6) 0.8560(6) 0.4971(4) 0.0358(16) Uani 1 1 d . . . . .
C15 C 0.3437(6) 0.9579(7) 0.4480(5) 0.0398(18) Uani 1 1 d . . . . .
H15 H 0.3307 0.9519 0.3953 0.048 Uiso 1 1 calc R . . . .
C16 C 0.3308(6) 1.0692(7) 0.4929(5) 0.050(2) Uani 1 1 d . . . . .
H16 H 0.3067 1.1492 0.4753 0.060 Uiso 1 1 calc R . . . .
C17 C 0.3616(7) 1.0364(7) 0.5708(5) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.3625 1.0922 0.6124 0.057 Uiso 1 1 calc R . . . .
C18 C 0.3899(6) 0.9058(7) 0.5733(4) 0.0417(18) Uani 1 1 d . . . . .
H18 H 0.4113 0.8597 0.6169 0.050 Uiso 1 1 calc R . . . .
C19 C 0.5688(9) 0.2936(9) 0.7684(5) 0.0693(15) Uani 1 1 d D U . . .
H19C H 0.6034 0.2824 0.8191 0.083 Uiso 0.634(10) 1 calc R . . A -1
H19D H 0.6149 0.2429 0.7330 0.083 Uiso 0.634(10) 1 calc R . . A -1
H19A H 0.5088 0.2583 0.7345 0.083 Uiso 0.366(10) 1 calc R . . A -2
H19B H 0.5362 0.2927 0.8197 0.083 Uiso 0.366(10) 1 calc R . . A -2
C20 C 0.6690(19) 0.200(2) 0.7689(13) 0.0704(19) Uani 0.366(10) 1 d D U . A -2
H20A H 0.6961 0.1879 0.7174 0.106 Uiso 0.366(10) 1 calc GR . . A -2
H20B H 0.6430 0.1201 0.7895 0.106 Uiso 0.366(10) 1 calc GR . . A -2
H20C H 0.7322 0.2333 0.8001 0.106 Uiso 0.366(10) 1 calc GR . . A -2
C20A C 0.4479(12) 0.2392(14) 0.7697(8) 0.0722(18) Uani 0.634(10) 1 d D U . A -1
H20D H 0.3986 0.2919 0.8012 0.108 Uiso 0.634(10) 1 calc GR . . A -1
H20E H 0.4506 0.1541 0.7904 0.108 Uiso 0.634(10) 1 calc GR . . A -1
H20F H 0.4163 0.2366 0.7184 0.108 Uiso 0.634(10) 1 calc GR . . A -1
O9 O 0.2500 0.5246(8) 0.7500 0.052(2) Uani 1 2 d S T P . .
H9A H 0.3098 0.5736 0.7494 0.077 Uiso 1 1 d G . . . .


_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
Pr1 O1 2.572(5) 2_656 ?
Pr1 O2 2.509(4) 2_656 ?
Pr1 O3 2.539(5) . ?
Pr1 O4 2.493(5) . ?
Pr1 O5 2.458(4) . ?
Pr1 O5 2.893(5) 3_666 ?
Pr1 O6 2.457(5) 3_666 ?
Pr1 O7 2.505(5) . ?
Pr1 O8 2.540(5) . ?
Pr1 C1 2.925(7) 2_656 ?
Pr1 C7 2.873(7) . ?
Pr1 C13 3.045(7) 3_666 ?
Fe1 C2 2.029(6) . ?
Fe1 C3 2.035(6) . ?
Fe1 C4 2.040(7) . ?
Fe1 C5 2.059(7) . ?
Fe1 C6 2.042(6) . ?
Fe1 C8 2.048(6) . ?
Fe1 C9 2.049(7) . ?
Fe1 C10 2.059(7) . ?
Fe1 C11 2.061(7) . ?
Fe1 C12 2.043(7) . ?
Fe2 C14 2.028(7) . ?
Fe2 C14 2.028(7) 3_676 ?
Fe2 C15 2.032(7) 3_676 ?
Fe2 C15 2.032(7) . ?
Fe2 C16 2.056(7) 3_676 ?
Fe2 C16 2.056(7) . ?
Fe2 C17 2.043(8) 3_676 ?
Fe2 C17 2.043(8) . ?
Fe2 C18 2.047(7) 3_676 ?
Fe2 C18 2.047(7) . ?
O1 Pr1 2.572(5) 2_656 ?
O1 C1 1.275(7) . ?
O2 Pr1 2.509(4) 2_656 ?
O2 C1 1.276(7) . ?
O3 C7 1.289(8) . ?
O4 C7 1.243(8) . ?
O5 Pr1 2.893(5) 3_666 ?
O5 C13 1.257(8) . ?
O6 Pr1 2.457(5) 3_666 ?
O6 C13 1.248(8) . ?
O7 H7 0.849(10) . ?
O7 C19 1.459(10) . ?
O8 H8A 0.8682 . ?
O8 H8B 0.8259 . ?
C1 Pr1 2.925(7) 2_656 ?
C1 C2 1.470(9) . ?
C2 C3 1.425(9) . ?
C2 C6 1.432(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.408(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.413(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.424(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.490(9) . ?
C8 C9 1.424(9) . ?
C8 C12 1.449(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.418(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.422(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.431(9) . ?
C12 H12 0.9300 . ?
C13 Pr1 3.045(7) 3_666 ?
C13 C14 1.503(9) . ?
C14 C15 1.425(9) . ?
C14 C18 1.428(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.410(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.440(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.402(10) . ?
C18 H18 0.9300 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.499(16) . ?
C19 C20A 1.487(13) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
O9 H9A 0.8501 . ?

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 Pr1 O5 96.46(14) 2_656 3_666 ?
O1 Pr1 C1 25.81(16) 2_656 2_656 ?
O1 Pr1 C7 95.66(19) 2_656 . ?
O1 Pr1 C13 84.48(16) 2_656 3_666 ?
O2 Pr1 O1 51.48(14) 2_656 2_656 ?
O2 Pr1 O3 124.05(15) 2_656 . ?
O2 Pr1 O5 77.07(13) 2_656 3_666 ?
O2 Pr1 O8 144.05(14) 2_656 . ?
O2 Pr1 C1 25.73(15) 2_656 2_656 ?
O2 Pr1 C7 103.96(18) 2_656 . ?
O2 Pr1 C13 85.73(16) 2_656 3_666 ?
O3 Pr1 O1 121.43(15) . 2_656 ?
O3 Pr1 O5 142.08(14) . 3_666 ?
O3 Pr1 O8 75.35(15) . . ?
O3 Pr1 C1 125.56(16) . 2_656 ?
O3 Pr1 C7 26.65(18) . . ?
O3 Pr1 C13 148.27(17) . 3_666 ?
O4 Pr1 O1 72.23(16) . 2_656 ?
O4 Pr1 O2 81.33(15) . 2_656 ?
O4 Pr1 O3 52.02(15) . . ?
O4 Pr1 O5 158.13(15) . 3_666 ?
O4 Pr1 O7 78.73(18) . . ?
O4 Pr1 O8 126.95(16) . . ?
O4 Pr1 C1 74.04(16) . 2_656 ?
O4 Pr1 C7 25.55(17) . . ?
O4 Pr1 C13 156.63(17) . 3_666 ?
O5 Pr1 O1 126.96(15) . 2_656 ?
O5 Pr1 O2 75.62(15) . 2_656 ?
O5 Pr1 O3 82.60(15) . . ?
O5 Pr1 O4 99.13(16) . . ?
O5 Pr1 O5 72.30(16) . 3_666 ?
O5 Pr1 O7 153.9(2) . . ?
O5 Pr1 O8 77.91(15) . . ?
O5 Pr1 C1 101.16(17) . 2_656 ?
O5 Pr1 C1 87.67(15) 3_666 2_656 ?
O5 Pr1 C7 93.30(17) . . ?
O5 Pr1 C13 96.37(17) . 3_666 ?
O5 Pr1 C13 24.27(15) 3_666 3_666 ?
O6 Pr1 O1 73.95(17) 3_666 2_656 ?
O6 Pr1 O2 94.89(17) 3_666 2_656 ?
O6 Pr1 O3 140.03(17) 3_666 . ?
O6 Pr1 O4 139.26(17) 3_666 . ?
O6 Pr1 O5 119.33(15) 3_666 . ?
O6 Pr1 O5 47.48(14) 3_666 3_666 ?
O6 Pr1 O7 72.38(19) 3_666 . ?
O6 Pr1 O8 77.41(18) 3_666 . ?
O6 Pr1 C1 85.13(19) 3_666 2_656 ?
O6 Pr1 C7 145.68(17) 3_666 . ?
O6 Pr1 C13 23.21(16) 3_666 3_666 ?
O7 Pr1 O1 77.6(2) . 2_656 ?
O7 Pr1 O2 128.86(19) . 2_656 ?
O7 Pr1 O3 75.61(19) . . ?
O7 Pr1 O5 117.90(17) . 3_666 ?
O7 Pr1 O8 82.73(19) . . ?
O7 Pr1 C1 103.2(2) . 2_656 ?
O7 Pr1 C7 73.45(19) . . ?
O7 Pr1 C13 94.7(2) . 3_666 ?
O8 Pr1 O1 149.01(15) . 2_656 ?
O8 Pr1 O5 71.96(15) . 3_666 ?
O8 Pr1 C1 159.00(16) . 2_656 ?
O8 Pr1 C7 101.4(2) . . ?
O8 Pr1 C13 73.45(17) . 3_666 ?
C1 Pr1 C13 85.89(17) 2_656 3_666 ?
C7 Pr1 O5 164.99(17) . 3_666 ?
C7 Pr1 C1 99.6(2) . 2_656 ?
C7 Pr1 C13 167.77(19) . 3_666 ?
C2 Fe1 C3 41.1(3) . . ?
C2 Fe1 C4 69.0(3) . . ?
C2 Fe1 C5 68.6(3) . . ?
C2 Fe1 C6 41.2(3) . . ?
C2 Fe1 C8 119.8(3) . . ?
C2 Fe1 C9 108.7(3) . . ?
C2 Fe1 C10 127.2(3) . . ?
C2 Fe1 C11 164.1(3) . . ?
C2 Fe1 C12 154.2(3) . . ?
C3 Fe1 C4 40.4(3) . . ?
C3 Fe1 C5 67.7(3) . . ?
C3 Fe1 C6 68.7(3) . . ?
C3 Fe1 C8 107.7(3) . . ?
C3 Fe1 C9 127.4(3) . . ?
C3 Fe1 C10 165.0(3) . . ?
C3 Fe1 C11 153.2(3) . . ?
C3 Fe1 C12 118.6(3) . . ?
C4 Fe1 C5 40.3(3) . . ?
C4 Fe1 C6 68.7(3) . . ?
C4 Fe1 C8 125.4(3) . . ?
C4 Fe1 C9 163.7(3) . . ?
C4 Fe1 C10 153.7(3) . . ?
C4 Fe1 C11 118.7(3) . . ?
C4 Fe1 C12 105.7(3) . . ?
C5 Fe1 C11 107.5(3) . . ?
C6 Fe1 C5 40.6(3) . . ?
C6 Fe1 C8 155.2(3) . . ?
C6 Fe1 C9 120.8(3) . . ?
C6 Fe1 C10 108.4(3) . . ?
C6 Fe1 C11 125.9(3) . . ?
C6 Fe1 C12 162.4(3) . . ?
C8 Fe1 C5 162.6(3) . . ?
C8 Fe1 C9 40.7(2) . . ?
C8 Fe1 C10 68.4(3) . . ?
C8 Fe1 C11 68.6(3) . . ?
C9 Fe1 C5 155.2(3) . . ?
C9 Fe1 C10 40.4(3) . . ?
C9 Fe1 C11 68.1(3) . . ?
C10 Fe1 C5 120.4(3) . . ?
C10 Fe1 C11 40.4(3) . . ?
C12 Fe1 C5 124.6(3) . . ?
C12 Fe1 C8 41.5(3) . . ?
C12 Fe1 C9 69.1(3) . . ?
C12 Fe1 C10 68.8(3) . . ?
C12 Fe1 C11 40.8(3) . . ?
C14 Fe2 C14 180.0 3_676 . ?
C14 Fe2 C15 41.1(3) 3_676 3_676 ?
C14 Fe2 C15 138.9(3) 3_676 . ?
C14 Fe2 C15 138.9(3) . 3_676 ?
C14 Fe2 C15 41.1(3) . . ?
C14 Fe2 C16 68.5(3) 3_676 3_676 ?
C14 Fe2 C16 68.5(3) . . ?
C14 Fe2 C16 111.5(3) 3_676 . ?
C14 Fe2 C16 111.5(3) . 3_676 ?
C14 Fe2 C17 111.5(3) 3_676 . ?
C14 Fe2 C17 68.5(3) 3_676 3_676 ?
C14 Fe2 C17 111.5(3) . 3_676 ?
C14 Fe2 C17 68.5(3) . . ?
C14 Fe2 C18 139.0(3) 3_676 . ?
C14 Fe2 C18 139.0(3) . 3_676 ?
C14 Fe2 C18 41.0(3) . . ?
C14 Fe2 C18 41.0(3) 3_676 3_676 ?
C15 Fe2 C15 180.0 3_676 . ?
C15 Fe2 C16 139.7(3) . 3_676 ?
C15 Fe2 C16 40.3(3) 3_676 3_676 ?
C15 Fe2 C16 139.7(3) 3_676 . ?
C15 Fe2 C16 40.3(3) . . ?
C15 Fe2 C17 68.6(3) . . ?
C15 Fe2 C17 111.4(3) . 3_676 ?
C15 Fe2 C17 111.4(3) 3_676 . ?
C15 Fe2 C17 68.6(3) 3_676 3_676 ?
C15 Fe2 C18 68.8(3) . . ?
C15 Fe2 C18 111.2(3) 3_676 . ?
C15 Fe2 C18 111.2(3) . 3_676 ?
C15 Fe2 C18 68.8(3) 3_676 3_676 ?
C16 Fe2 C16 180.0 3_676 . ?
C17 Fe2 C16 41.1(3) 3_676 3_676 ?
C17 Fe2 C16 138.9(3) . 3_676 ?
C17 Fe2 C16 138.9(3) 3_676 . ?
C17 Fe2 C16 41.1(3) . . ?
C17 Fe2 C17 180.0 3_676 . ?
C17 Fe2 C18 40.1(3) . . ?
C17 Fe2 C18 139.9(3) 3_676 . ?
C17 Fe2 C18 40.1(3) 3_676 3_676 ?
C17 Fe2 C18 139.9(3) . 3_676 ?
C18 Fe2 C16 111.7(3) . 3_676 ?
C18 Fe2 C16 68.3(3) . . ?
C18 Fe2 C16 68.3(3) 3_676 3_676 ?
C18 Fe2 C16 111.7(3) 3_676 . ?
C18 Fe2 C18 180.0 3_676 . ?
C1 O1 Pr1 92.7(4) . 2_656 ?
C1 O2 Pr1 95.7(4) . 2_656 ?
C7 O3 Pr1 91.3(4) . . ?
C7 O4 Pr1 94.6(4) . . ?
Pr1 O5 Pr1 107.69(16) . 3_666 ?
C13 O5 Pr1 165.5(4) . . ?
C13 O5 Pr1 84.7(4) . 3_666 ?
C13 O6 Pr1 105.9(4) . 3_666 ?
Pr1 O7 H7 122.9(16) . . ?
C19 O7 Pr1 128.4(5) . . ?
C19 O7 H7 108.0(16) . . ?
Pr1 O8 H8A 110.2 . . ?
Pr1 O8 H8B 110.4 . . ?
H8A O8 H8B 101.6 . . ?
O1 C1 Pr1 61.5(3) . 2_656 ?
O1 C1 O2 119.8(6) . . ?
O1 C1 C2 120.2(6) . . ?
O2 C1 Pr1 58.6(3) . 2_656 ?
O2 C1 C2 120.0(6) . . ?
C2 C1 Pr1 174.3(4) . 2_656 ?
C1 C2 Fe1 125.2(5) . . ?
C3 C2 Fe1 69.7(4) . . ?
C3 C2 C1 126.5(6) . . ?
C3 C2 C6 107.2(6) . . ?
C6 C2 Fe1 69.9(4) . . ?
C6 C2 C1 126.2(6) . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 69.3(4) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 Fe1 70.0(4) . . ?
C4 C3 C2 108.8(6) . . ?
C4 C3 H3 125.6 . . ?
Fe1 C4 H4 125.4 . . ?
C3 C4 Fe1 69.6(4) . . ?
C3 C4 H4 126.1 . . ?
C3 C4 C5 107.9(6) . . ?
C5 C4 Fe1 70.6(4) . . ?
C5 C4 H4 126.1 . . ?
Fe1 C5 H5 127.7 . . ?
C4 C5 Fe1 69.1(4) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 C6 108.6(6) . . ?
C6 C5 Fe1 69.0(4) . . ?
C6 C5 H5 125.7 . . ?
Fe1 C6 H6 126.0 . . ?
C2 C6 Fe1 68.9(4) . . ?
C2 C6 H6 126.3 . . ?
C5 C6 Fe1 70.3(4) . . ?
C5 C6 C2 107.4(6) . . ?
C5 C6 H6 126.3 . . ?
O3 C7 Pr1 62.1(4) . . ?
O3 C7 C8 118.7(7) . . ?
O4 C7 Pr1 59.9(4) . . ?
O4 C7 O3 121.2(6) . . ?
O4 C7 C8 120.0(7) . . ?
C8 C7 Pr1 174.6(5) . . ?
C7 C8 Fe1 123.0(4) . . ?
C9 C8 Fe1 69.7(4) . . ?
C9 C8 C7 125.2(7) . . ?
C9 C8 C12 107.7(6) . . ?
C12 C8 Fe1 69.0(4) . . ?
C12 C8 C7 127.0(6) . . ?
Fe1 C9 H9 126.1 . . ?
C8 C9 Fe1 69.6(4) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 Fe1 70.2(4) . . ?
C10 C9 C8 108.6(6) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C10 H10 126.3 . . ?
C9 C10 Fe1 69.4(4) . . ?
C9 C10 H10 125.9 . . ?
C9 C10 C11 108.2(6) . . ?
C11 C10 Fe1 69.9(4) . . ?
C11 C10 H10 125.9 . . ?
Fe1 C11 H11 127.2 . . ?
C10 C11 Fe1 69.7(4) . . ?
C10 C11 H11 125.7 . . ?
C10 C11 C12 108.5(6) . . ?
C12 C11 Fe1 68.9(4) . . ?
C12 C11 H11 125.7 . . ?
Fe1 C12 H12 125.4 . . ?
C8 C12 Fe1 69.5(4) . . ?
C8 C12 H12 126.5 . . ?
C11 C12 Fe1 70.3(4) . . ?
C11 C12 C8 107.0(6) . . ?
C11 C12 H12 126.5 . . ?
O5 C13 Pr1 71.0(4) . 3_666 ?
O5 C13 C14 121.5(6) . . ?
O6 C13 Pr1 50.9(3) . 3_666 ?
O6 C13 O5 121.9(6) . . ?
O6 C13 C14 116.5(6) . . ?
C14 C13 Pr1 167.2(5) . 3_666 ?
C13 C14 Fe2 122.8(5) . . ?
C15 C14 Fe2 69.6(4) . . ?
C15 C14 C13 124.3(6) . . ?
C15 C14 C18 107.7(6) . . ?
C18 C14 Fe2 70.2(4) . . ?
C18 C14 C13 127.8(6) . . ?
Fe2 C15 H15 125.8 . . ?
C14 C15 Fe2 69.3(4) . . ?
C14 C15 H15 125.8 . . ?
C16 C15 Fe2 70.7(4) . . ?
C16 C15 C14 108.4(7) . . ?
C16 C15 H15 125.8 . . ?
Fe2 C16 H16 127.4 . . ?
C15 C16 Fe2 68.9(4) . . ?
C15 C16 H16 126.3 . . ?
C15 C16 C17 107.5(7) . . ?
C17 C16 Fe2 69.0(4) . . ?
C17 C16 H16 126.3 . . ?
Fe2 C17 H17 125.7 . . ?
C16 C17 Fe2 69.9(4) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 Fe2 70.1(4) . . ?
C18 C17 C16 108.3(7) . . ?
C18 C17 H17 125.8 . . ?
Fe2 C18 H18 127.0 . . ?
C14 C18 Fe2 68.8(4) . . ?
C14 C18 H18 125.9 . . ?
C17 C18 Fe2 69.8(4) . . ?
C17 C18 C14 108.1(7) . . ?
C17 C18 H18 125.9 . . ?
O7 C19 H19C 107.8 . . ?
O7 C19 H19D 107.8 . . ?
O7 C19 H19A 106.6 . . ?
O7 C19 H19B 106.6 . . ?
O7 C19 C20 123.1(12) . . ?
O7 C19 C20A 118.0(10) . . ?
H19C C19 H19D 107.1 . . ?
H19A C19 H19B 106.5 . . ?
C20 C19 H19A 106.6 . . ?
C20 C19 H19B 106.6 . . ?
C20A C19 H19C 107.8 . . ?
C20A C19 H19D 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_151016f
_database_code_depnum_ccdc_archive 'CCDC 1469572'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H25 Fe2 N2 O8 Pr'
_chemical_formula_sum            'C36 H25 Fe2 N2 O8 Pr'
_chemical_formula_weight         866.19
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6323(8)
_cell_length_b                   12.0808(11)
_cell_length_c                   13.7012(12)
_cell_angle_alpha                94.5560(10)
_cell_angle_beta                 109.291(2)
_cell_angle_gamma                117.462(2)
_cell_volume                     1549.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4108
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.676
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.431
_exptl_absorpt_coefficient_mu    2.531
_exptl_absorpt_correction_T_max  0.7344
_exptl_absorpt_correction_T_min  0.4309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10124
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.169
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5913
_reflns_number_total             7368
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.b Tetrahedral OH refined with riding coordinates:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.80114(2) 0.35919(2) 0.38395(2) 0.02317(7) Uani 1 1 d . . . . .
Fe1 Fe 0.84911(6) 0.75982(5) 0.25105(4) 0.02709(13) Uani 1 1 d . . . . .
Fe2 Fe 0.77360(6) 0.65544(5) 0.75041(5) 0.03013(14) Uani 1 1 d . . . . .
O1 O 0.9486(3) 0.5922(2) 0.4464(2) 0.0306(6) Uani 1 1 d . . . . .
O2 O 1.1315(3) 0.7914(3) 0.5276(2) 0.0364(7) Uani 1 1 d . . . . .
O3 O 0.7762(3) 0.4253(3) 0.2115(2) 0.0355(7) Uani 1 1 d . . . . .
O4 O 0.5798(3) 0.4051(3) 0.0894(2) 0.0467(8) Uani 1 1 d . . . . .
H4 H 0.5433 0.3332 0.0995 0.070 Uiso 1 1 calc R . . . .
O5 O 0.7909(3) 0.4176(3) 0.5530(2) 0.0369(7) Uani 1 1 d . . . . .
O6 O 0.9996(3) 0.5966(3) 0.6625(2) 0.0318(6) Uani 1 1 d . . . . .
O7 O 0.5709(3) 0.7667(3) 0.8489(3) 0.0446(8) Uani 1 1 d . . . . .
O8 O 0.4214(3) 0.6307(3) 0.6826(2) 0.0387(7) Uani 1 1 d . . . . .
N1 N 0.6823(3) 0.1394(3) 0.2323(3) 0.0324(8) Uani 1 1 d . . . . .
N2 N 0.5672(3) 0.1435(3) 0.3761(3) 0.0310(7) Uani 1 1 d . . . . .
C1 C 1.0039(4) 0.7138(4) 0.4634(3) 0.0253(8) Uani 1 1 d . . . . .
C2 C 0.9143(4) 0.7651(4) 0.4095(3) 0.0266(8) Uani 1 1 d . . . . .
C3 C 0.7615(4) 0.6943(4) 0.3569(3) 0.0315(9) Uani 1 1 d . . . . .
H3 H 0.7011 0.6080 0.3517 0.038 Uiso 1 1 calc R . . . .
C4 C 0.7190(5) 0.7794(4) 0.3145(3) 0.0372(10) Uani 1 1 d . . . . .
H4A H 0.6258 0.7587 0.2767 0.045 Uiso 1 1 calc R . . . .
C5 C 0.8436(5) 0.9016(4) 0.3398(3) 0.0373(10) Uani 1 1 d . . . . .
H5 H 0.8457 0.9746 0.3210 0.045 Uiso 1 1 calc R . . . .
C6 C 0.9636(4) 0.8941(4) 0.3979(3) 0.0309(9) Uani 1 1 d . . . . .
H6 H 1.0581 0.9610 0.4242 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7150(4) 0.4695(4) 0.1500(3) 0.0297(9) Uani 1 1 d . . . . .
C8 C 0.7928(4) 0.6010(4) 0.1403(3) 0.0279(8) Uani 1 1 d . . . . .
C9 C 0.7331(4) 0.6726(4) 0.0891(3) 0.0331(9) Uani 1 1 d . . . . .
H9 H 0.6367 0.6419 0.0512 0.040 Uiso 1 1 calc R . . . .
C10 C 0.8467(5) 0.7979(4) 0.1067(3) 0.0401(10) Uani 1 1 d . . . . .
H10 H 0.8379 0.8644 0.0820 0.048 Uiso 1 1 calc R . . . .
C11 C 0.9764(5) 0.8061(4) 0.1683(3) 0.0394(10) Uani 1 1 d . . . . .
H11 H 1.0672 0.8783 0.1904 0.047 Uiso 1 1 calc R . . . .
C12 C 0.9436(4) 0.6851(4) 0.1902(3) 0.0335(9) Uani 1 1 d . . . . .
H12 H 1.0090 0.6642 0.2301 0.040 Uiso 1 1 calc R . . . .
C13 C 0.8737(4) 0.5093(4) 0.6387(3) 0.0292(8) Uani 1 1 d . . . . .
C14 C 0.8154(4) 0.5139(4) 0.7201(3) 0.0279(8) Uani 1 1 d . . . . .
C15 C 0.6690(4) 0.4575(4) 0.7024(4) 0.0353(10) Uani 1 1 d . . . . .
H15 H 0.5906 0.4028 0.6382 0.042 Uiso 1 1 calc R . . . .
C16 C 0.6650(5) 0.4997(4) 0.8002(4) 0.0415(11) Uani 1 1 d . . . . .
H16 H 0.5832 0.4791 0.8108 0.050 Uiso 1 1 calc R . . . .
C17 C 0.8063(5) 0.5785(4) 0.8786(4) 0.0425(11) Uani 1 1 d . . . . .
H17 H 0.8335 0.6173 0.9502 0.051 Uiso 1 1 calc R . . . .
C18 C 0.8992(4) 0.5887(4) 0.8303(3) 0.0338(9) Uani 1 1 d . . . . .
H18 H 0.9982 0.6360 0.8643 0.041 Uiso 1 1 calc R . . . .
C19 C 0.5445(4) 0.7138(4) 0.7535(4) 0.0341(9) Uani 1 1 d . . . . .
C20 C 0.6696(4) 0.7538(4) 0.7285(4) 0.0357(10) Uani 1 1 d . . . . .
C21 C 0.6694(5) 0.7066(5) 0.6291(4) 0.0475(12) Uani 1 1 d . . . . .
H21 H 0.5897 0.6498 0.5662 0.057 Uiso 1 1 calc R . . . .
C22 C 0.8137(6) 0.7628(5) 0.6448(5) 0.0561(14) Uani 1 1 d . . . . .
H22 H 0.8448 0.7493 0.5931 0.067 Uiso 1 1 calc R . . . .
C23 C 0.9014(5) 0.8418(5) 0.7501(5) 0.0498(13) Uani 1 1 d . . . . .
H23 H 1.0005 0.8890 0.7803 0.060 Uiso 1 1 calc R . . . .
C24 C 0.8154(5) 0.8384(4) 0.8035(4) 0.0414(11) Uani 1 1 d . . . . .
H24 H 0.8473 0.8829 0.8744 0.050 Uiso 1 1 calc R . . . .
C25 C 0.7380(5) 0.1369(4) 0.1626(4) 0.0429(11) Uani 1 1 d . . . . .
H25 H 0.8163 0.2135 0.1672 0.051 Uiso 1 1 calc R . . . .
C26 C 0.6855(5) 0.0255(5) 0.0824(4) 0.0499(13) Uani 1 1 d . . . . .
H26 H 0.7277 0.0280 0.0350 0.060 Uiso 1 1 calc R . . . .
C27 C 0.5708(6) -0.0870(5) 0.0755(4) 0.0550(14) Uani 1 1 d . . . . .
H27 H 0.5350 -0.1626 0.0236 0.066 Uiso 1 1 calc R . . . .
C28 C 0.5071(5) -0.0890(4) 0.1459(4) 0.0438(11) Uani 1 1 d . . . . .
C29 C 0.5666(4) 0.0275(4) 0.2251(3) 0.0335(9) Uani 1 1 d . . . . .
C30 C 0.5038(4) 0.0298(4) 0.2991(3) 0.0347(9) Uani 1 1 d . . . . .
C31 C 0.3807(5) -0.0838(4) 0.2900(4) 0.0446(12) Uani 1 1 d . . . . .
C32 C 0.3225(5) -0.0753(5) 0.3628(4) 0.0522(13) Uani 1 1 d . . . . .
H32 H 0.2419 -0.1483 0.3599 0.063 Uiso 1 1 calc R . . . .
C33 C 0.3826(5) 0.0390(5) 0.4380(4) 0.0472(12) Uani 1 1 d . . . . .
H33 H 0.3428 0.0460 0.4851 0.057 Uiso 1 1 calc R . . . .
C34 C 0.5058(4) 0.1448(4) 0.4417(4) 0.0391(10) Uani 1 1 d . . . . .
H34 H 0.5479 0.2220 0.4941 0.047 Uiso 1 1 calc R . . . .
C35 C 0.3823(6) -0.2027(4) 0.1405(5) 0.0603(15) Uani 1 1 d . . . . .
H35 H 0.3419 -0.2797 0.0884 0.072 Uiso 1 1 calc R . . . .
C36 C 0.3228(5) -0.1998(5) 0.2093(5) 0.0602(15) Uani 1 1 d . . . . .
H36 H 0.2425 -0.2750 0.2041 0.072 Uiso 1 1 calc R . . . .


_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
Pr1 Pr1 4.1393(5) 2_766 ?
Pr1 O1 2.821(3) 2_766 ?
Pr1 O1 2.406(3) . ?
Pr1 O2 2.536(3) 2_766 ?
Pr1 O3 2.524(3) . ?
Pr1 O5 2.424(3) . ?
Pr1 O6 2.439(2) 2_766 ?
Pr1 O8 2.509(3) 2_666 ?
Pr1 N1 2.668(3) . ?
Pr1 N2 2.726(3) . ?
Pr1 C1 3.050(4) 2_766 ?
Fe1 C2 2.034(4) . ?
Fe1 C3 2.046(4) . ?
Fe1 C4 2.066(4) . ?
Fe1 C5 2.058(4) . ?
Fe1 C6 2.042(4) . ?
Fe1 C8 2.034(4) . ?
Fe1 C9 2.048(4) . ?
Fe1 C10 2.060(4) . ?
Fe1 C11 2.059(4) . ?
Fe1 C12 2.030(4) . ?
Fe2 C14 2.030(4) . ?
Fe2 C15 2.042(4) . ?
Fe2 C16 2.045(4) . ?
Fe2 C17 2.059(5) . ?
Fe2 C18 2.038(4) . ?
Fe2 C20 2.026(4) . ?
Fe2 C21 2.033(5) . ?
Fe2 C22 2.045(5) . ?
Fe2 C23 2.049(5) . ?
Fe2 C24 2.042(4) . ?
O1 Pr1 2.821(3) 2_766 ?
O1 C1 1.266(4) . ?
O2 Pr1 2.536(3) 2_766 ?
O2 C1 1.257(4) . ?
O3 C7 1.235(5) . ?
O4 H4 0.8200 . ?
O4 C7 1.294(5) . ?
O5 C13 1.264(4) . ?
O6 Pr1 2.439(2) 2_766 ?
O6 C13 1.253(4) . ?
O7 C19 1.277(5) . ?
O8 Pr1 2.509(3) 2_666 ?
O8 C19 1.266(5) . ?
N1 C25 1.325(5) . ?
N1 C29 1.365(5) . ?
N2 C30 1.366(5) . ?
N2 C34 1.323(5) . ?
C1 Pr1 3.050(4) 2_766 ?
C1 C2 1.475(5) . ?
C2 C3 1.437(5) . ?
C2 C6 1.435(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.418(6) . ?
C4 H4A 0.9300 . ?
C4 C5 1.419(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.466(5) . ?
C8 C9 1.433(5) . ?
C8 C12 1.425(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.408(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.417(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.415(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.493(5) . ?
C14 C15 1.433(5) . ?
C14 C18 1.431(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.419(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.411(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.409(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.476(6) . ?
C20 C21 1.432(6) . ?
C20 C24 1.435(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.418(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.409(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.398(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.363(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(7) . ?
C28 C29 1.414(5) . ?
C28 C35 1.439(7) . ?
C29 C30 1.437(6) . ?
C30 C31 1.412(6) . ?
C31 C32 1.399(7) . ?
C31 C36 1.425(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.348(7) . ?
C36 H36 0.9300 . ?

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 Pr1 Pr1 41.29(6) . 2_766 ?
O1 Pr1 Pr1 34.26(5) 2_766 2_766 ?
O1 Pr1 O1 75.55(9) . 2_766 ?
O1 Pr1 O2 123.56(9) . 2_766 ?
O1 Pr1 O3 76.97(9) . . ?
O1 Pr1 O5 74.96(9) . . ?
O1 Pr1 O6 77.05(9) . 2_766 ?
O1 Pr1 O8 91.62(9) . 2_666 ?
O1 Pr1 N1 149.18(10) . . ?
O1 Pr1 N2 146.49(9) . . ?
O1 Pr1 C1 100.06(10) . 2_766 ?
O1 Pr1 C1 24.51(8) 2_766 2_766 ?
O2 Pr1 Pr1 82.35(6) 2_766 2_766 ?
O2 Pr1 O1 48.17(8) 2_766 2_766 ?
O2 Pr1 N1 72.12(10) 2_766 . ?
O2 Pr1 N2 68.89(9) 2_766 . ?
O2 Pr1 C1 23.80(9) 2_766 2_766 ?
O3 Pr1 Pr1 106.90(6) . 2_766 ?
O3 Pr1 O1 128.24(8) . 2_766 ?
O3 Pr1 O2 138.17(9) . 2_766 ?
O3 Pr1 N1 75.39(10) . . ?
O3 Pr1 N2 115.88(10) . . ?
O3 Pr1 C1 136.55(9) . 2_766 ?
O5 Pr1 Pr1 68.50(6) . 2_766 ?
O5 Pr1 O1 71.55(9) . 2_766 ?
O5 Pr1 O2 82.61(10) . 2_766 ?
O5 Pr1 O3 139.09(10) . . ?
O5 Pr1 O6 132.03(9) . 2_766 ?
O5 Pr1 O8 79.56(10) . 2_666 ?
O5 Pr1 N1 135.78(10) . . ?
O5 Pr1 N2 76.48(10) . . ?
O5 Pr1 C1 77.83(10) . 2_766 ?
O6 Pr1 Pr1 64.70(6) 2_766 2_766 ?
O6 Pr1 O1 64.16(8) 2_766 2_766 ?
O6 Pr1 O2 81.46(9) 2_766 2_766 ?
O6 Pr1 O3 67.42(9) 2_766 . ?
O6 Pr1 O8 139.41(10) 2_766 2_666 ?
O6 Pr1 N1 79.97(9) 2_766 . ?
O6 Pr1 N2 136.13(9) 2_766 . ?
O6 Pr1 C1 69.69(9) 2_766 2_766 ?
O8 Pr1 Pr1 127.56(7) 2_666 2_766 ?
O8 Pr1 O1 150.51(9) 2_666 2_766 ?
O8 Pr1 O2 134.28(9) 2_666 2_766 ?
O8 Pr1 O3 72.08(9) 2_666 . ?
O8 Pr1 N1 92.64(10) 2_666 . ?
O8 Pr1 N2 66.13(9) 2_666 . ?
O8 Pr1 C1 150.79(10) 2_666 2_766 ?
N1 Pr1 Pr1 139.05(7) . 2_766 ?
N1 Pr1 O1 112.07(9) . 2_766 ?
N1 Pr1 N2 60.88(10) . . ?
N1 Pr1 C1 90.81(10) . 2_766 ?
N2 Pr1 Pr1 137.03(7) . 2_766 ?
N2 Pr1 O1 111.25(9) . 2_766 ?
N2 Pr1 C1 90.64(10) . 2_766 ?
C1 Pr1 Pr1 58.77(7) 2_766 2_766 ?
C2 Fe1 C3 41.25(15) . . ?
C2 Fe1 C4 68.52(16) . . ?
C2 Fe1 C5 68.40(16) . . ?
C2 Fe1 C6 41.21(15) . . ?
C2 Fe1 C9 155.25(17) . . ?
C2 Fe1 C10 162.63(17) . . ?
C2 Fe1 C11 125.15(17) . . ?
C3 Fe1 C4 40.35(16) . . ?
C3 Fe1 C5 68.06(17) . . ?
C3 Fe1 C9 120.32(17) . . ?
C3 Fe1 C10 155.27(17) . . ?
C3 Fe1 C11 162.71(17) . . ?
C5 Fe1 C4 40.26(16) . . ?
C5 Fe1 C10 109.03(18) . . ?
C5 Fe1 C11 121.06(18) . . ?
C6 Fe1 C3 68.89(16) . . ?
C6 Fe1 C4 68.04(16) . . ?
C6 Fe1 C5 40.18(16) . . ?
C6 Fe1 C9 162.39(16) . . ?
C6 Fe1 C10 125.80(17) . . ?
C6 Fe1 C11 107.76(17) . . ?
C8 Fe1 C2 119.46(15) . . ?
C8 Fe1 C3 107.17(16) . . ?
C8 Fe1 C4 125.83(16) . . ?
C8 Fe1 C5 163.15(17) . . ?
C8 Fe1 C6 155.01(16) . . ?
C8 Fe1 C9 41.10(15) . . ?
C8 Fe1 C10 68.10(16) . . ?
C8 Fe1 C11 68.28(16) . . ?
C9 Fe1 C4 108.34(17) . . ?
C9 Fe1 C5 126.07(17) . . ?
C9 Fe1 C10 40.09(16) . . ?
C9 Fe1 C11 68.00(17) . . ?
C10 Fe1 C4 121.42(18) . . ?
C11 Fe1 C4 155.67(18) . . ?
C11 Fe1 C10 40.24(17) . . ?
C12 Fe1 C2 106.47(16) . . ?
C12 Fe1 C3 125.24(17) . . ?
C12 Fe1 C4 162.83(17) . . ?
C12 Fe1 C5 154.89(17) . . ?
C12 Fe1 C6 119.77(16) . . ?
C12 Fe1 C8 41.05(15) . . ?
C12 Fe1 C9 68.92(16) . . ?
C12 Fe1 C10 68.14(17) . . ?
C12 Fe1 C11 40.49(17) . . ?
C14 Fe2 C15 41.20(15) . . ?
C14 Fe2 C16 68.94(16) . . ?
C14 Fe2 C17 68.52(16) . . ?
C14 Fe2 C18 41.17(15) . . ?
C14 Fe2 C21 121.47(17) . . ?
C14 Fe2 C22 106.40(18) . . ?
C14 Fe2 C23 121.62(17) . . ?
C14 Fe2 C24 157.72(17) . . ?
C15 Fe2 C16 40.64(16) . . ?
C15 Fe2 C17 67.97(18) . . ?
C15 Fe2 C22 121.2(2) . . ?
C15 Fe2 C23 156.96(19) . . ?
C15 Fe2 C24 160.38(16) . . ?
C16 Fe2 C17 40.21(18) . . ?
C16 Fe2 C23 161.5(2) . . ?
C18 Fe2 C15 68.67(17) . . ?
C18 Fe2 C16 68.17(18) . . ?
C18 Fe2 C17 40.22(16) . . ?
C18 Fe2 C22 123.92(18) . . ?
C18 Fe2 C23 108.77(19) . . ?
C18 Fe2 C24 122.84(18) . . ?
C20 Fe2 C14 158.76(17) . . ?
C20 Fe2 C15 122.42(17) . . ?
C20 Fe2 C16 107.27(18) . . ?
C20 Fe2 C17 122.91(17) . . ?
C20 Fe2 C18 158.57(17) . . ?
C20 Fe2 C21 41.31(17) . . ?
C20 Fe2 C22 68.54(18) . . ?
C20 Fe2 C23 68.54(18) . . ?
C20 Fe2 C24 41.31(17) . . ?
C21 Fe2 C15 105.6(2) . . ?
C21 Fe2 C16 121.3(2) . . ?
C21 Fe2 C17 157.90(19) . . ?
C21 Fe2 C18 159.24(17) . . ?
C21 Fe2 C22 40.70(19) . . ?
C21 Fe2 C23 68.3(2) . . ?
C21 Fe2 C24 69.1(2) . . ?
C22 Fe2 C16 157.1(2) . . ?
C22 Fe2 C17 160.8(2) . . ?
C22 Fe2 C23 39.8(2) . . ?
C23 Fe2 C17 125.8(2) . . ?
C24 Fe2 C16 124.79(18) . . ?
C24 Fe2 C17 109.43(19) . . ?
C24 Fe2 C22 67.8(2) . . ?
C24 Fe2 C23 40.31(17) . . ?
Pr1 O1 Pr1 104.45(9) . 2_766 ?
C1 O1 Pr1 87.9(2) . 2_766 ?
C1 O1 Pr1 167.6(3) . . ?
C1 O2 Pr1 101.7(2) . 2_766 ?
C7 O3 Pr1 142.5(3) . . ?
C7 O4 H4 109.5 . . ?
C13 O5 Pr1 135.2(2) . . ?
C13 O6 Pr1 140.6(2) . 2_766 ?
C19 O8 Pr1 129.7(3) . 2_666 ?
C25 N1 Pr1 119.6(3) . . ?
C25 N1 C29 118.4(3) . . ?
C29 N1 Pr1 122.0(3) . . ?
C30 N2 Pr1 120.4(3) . . ?
C34 N2 Pr1 122.5(3) . . ?
C34 N2 C30 117.0(4) . . ?
O1 C1 Pr1 67.6(2) . 2_766 ?
O1 C1 C2 118.9(3) . . ?
O2 C1 Pr1 54.5(2) . 2_766 ?
O2 C1 O1 121.5(4) . . ?
O2 C1 C2 119.5(3) . . ?
C2 C1 Pr1 168.6(2) . 2_766 ?
C1 C2 Fe1 124.8(3) . . ?
C3 C2 Fe1 69.8(2) . . ?
C3 C2 C1 126.3(4) . . ?
C6 C2 Fe1 69.7(2) . . ?
C6 C2 C1 126.4(3) . . ?
C6 C2 C3 107.3(3) . . ?
Fe1 C3 H3 126.0 . . ?
C2 C3 Fe1 68.9(2) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Fe1 70.6(2) . . ?
C4 C3 C2 107.9(4) . . ?
C4 C3 H3 126.1 . . ?
Fe1 C4 H4A 127.0 . . ?
C3 C4 Fe1 69.1(2) . . ?
C3 C4 H4A 126.0 . . ?
C3 C4 C5 108.1(4) . . ?
C5 C4 Fe1 69.6(2) . . ?
C5 C4 H4A 126.0 . . ?
Fe1 C5 H5 126.5 . . ?
C4 C5 Fe1 70.2(2) . . ?
C4 C5 H5 125.6 . . ?
C6 C5 Fe1 69.3(2) . . ?
C6 C5 C4 108.8(4) . . ?
C6 C5 H5 125.6 . . ?
Fe1 C6 H6 126.0 . . ?
C2 C6 Fe1 69.1(2) . . ?
C2 C6 H6 126.0 . . ?
C5 C6 Fe1 70.5(2) . . ?
C5 C6 C2 108.0(4) . . ?
C5 C6 H6 126.0 . . ?
O3 C7 O4 123.6(4) . . ?
O3 C7 C8 121.6(4) . . ?
O4 C7 C8 114.8(4) . . ?
C7 C8 Fe1 121.6(3) . . ?
C9 C8 Fe1 70.0(2) . . ?
C9 C8 C7 127.0(4) . . ?
C12 C8 Fe1 69.3(2) . . ?
C12 C8 C7 125.0(4) . . ?
C12 C8 C9 107.7(4) . . ?
Fe1 C9 H9 126.0 . . ?
C8 C9 Fe1 68.9(2) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 Fe1 70.4(2) . . ?
C10 C9 C8 107.6(4) . . ?
C10 C9 H9 126.2 . . ?
Fe1 C10 H10 126.6 . . ?
C9 C10 Fe1 69.5(2) . . ?
C9 C10 H10 125.6 . . ?
C9 C10 C11 108.8(4) . . ?
C11 C10 Fe1 69.8(2) . . ?
C11 C10 H10 125.6 . . ?
Fe1 C11 H11 127.0 . . ?
C10 C11 Fe1 69.9(2) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 Fe1 68.6(2) . . ?
C12 C11 C10 108.0(4) . . ?
C12 C11 H11 126.0 . . ?
Fe1 C12 H12 125.1 . . ?
C8 C12 Fe1 69.6(2) . . ?
C8 C12 H12 126.0 . . ?
C11 C12 Fe1 70.9(2) . . ?
C11 C12 C8 107.9(4) . . ?
C11 C12 H12 126.0 . . ?
O5 C13 C14 116.6(3) . . ?
O6 C13 O5 126.7(3) . . ?
O6 C13 C14 116.7(3) . . ?
C13 C14 Fe2 120.8(3) . . ?
C15 C14 Fe2 69.8(2) . . ?
C15 C14 C13 127.8(4) . . ?
C18 C14 Fe2 69.7(2) . . ?
C18 C14 C13 124.9(4) . . ?
C18 C14 C15 107.0(3) . . ?
Fe2 C15 H15 126.8 . . ?
C14 C15 Fe2 69.0(2) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 Fe2 69.8(2) . . ?
C16 C15 C14 108.0(4) . . ?
C16 C15 H15 126.0 . . ?
Fe2 C16 H16 125.7 . . ?
C15 C16 Fe2 69.6(2) . . ?
C15 C16 H16 125.9 . . ?
C17 C16 Fe2 70.4(3) . . ?
C17 C16 C15 108.2(4) . . ?
C17 C16 H16 125.9 . . ?
Fe2 C17 H17 127.3 . . ?
C16 C17 Fe2 69.4(3) . . ?
C16 C17 H17 125.7 . . ?
C18 C17 Fe2 69.1(2) . . ?
C18 C17 C16 108.5(4) . . ?
C18 C17 H17 125.7 . . ?
Fe2 C18 H18 126.0 . . ?
C14 C18 Fe2 69.1(2) . . ?
C14 C18 H18 125.8 . . ?
C17 C18 Fe2 70.7(3) . . ?
C17 C18 C14 108.3(4) . . ?
C17 C18 H18 125.8 . . ?
O7 C19 C20 115.6(4) . . ?
O8 C19 O7 124.5(4) . . ?
O8 C19 C20 119.8(4) . . ?
C19 C20 Fe2 121.5(3) . . ?
C21 C20 Fe2 69.6(2) . . ?
C21 C20 C19 126.7(4) . . ?
C21 C20 C24 107.5(4) . . ?
C24 C20 Fe2 69.9(2) . . ?
C24 C20 C19 125.6(4) . . ?
Fe2 C21 H21 125.9 . . ?
C20 C21 Fe2 69.1(2) . . ?
C20 C21 H21 126.5 . . ?
C22 C21 Fe2 70.1(3) . . ?
C22 C21 C20 107.1(4) . . ?
C22 C21 H21 126.5 . . ?
Fe2 C22 H22 126.7 . . ?
C21 C22 Fe2 69.2(3) . . ?
C21 C22 H22 125.5 . . ?
C23 C22 Fe2 70.2(3) . . ?
C23 C22 C21 109.0(4) . . ?
C23 C22 H22 125.5 . . ?
Fe2 C23 H23 126.5 . . ?
C22 C23 Fe2 69.9(3) . . ?
C22 C23 H23 125.6 . . ?
C22 C23 C24 108.8(4) . . ?
C24 C23 Fe2 69.6(2) . . ?
C24 C23 H23 125.6 . . ?
Fe2 C24 H24 126.5 . . ?
C20 C24 Fe2 68.8(2) . . ?
C20 C24 H24 126.2 . . ?
C23 C24 Fe2 70.1(3) . . ?
C23 C24 C20 107.5(4) . . ?
C23 C24 H24 126.2 . . ?
N1 C25 H25 118.2 . . ?
N1 C25 C26 123.6(4) . . ?
C26 C25 H25 118.2 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.4(5) . . ?
C27 C26 H26 120.8 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 118.1(4) . . ?
C27 C28 C35 123.3(4) . . ?
C29 C28 C35 118.6(5) . . ?
N1 C29 C28 121.3(4) . . ?
N1 C29 C30 118.8(3) . . ?
C28 C29 C30 119.9(4) . . ?
N2 C30 C29 117.9(3) . . ?
N2 C30 C31 122.7(4) . . ?
C31 C30 C29 119.4(4) . . ?
C30 C31 C36 119.4(5) . . ?
C32 C31 C30 117.0(4) . . ?
C32 C31 C36 123.6(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 121.1 . . ?
C32 C33 C34 117.8(5) . . ?
C34 C33 H33 121.1 . . ?
N2 C34 C33 124.8(4) . . ?
N2 C34 H34 117.6 . . ?
C33 C34 H34 117.6 . . ?
C28 C35 H35 119.3 . . ?
C36 C35 C28 121.3(4) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.2(5) . . ?
C35 C36 H36 119.4 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_151203d
_database_code_depnum_ccdc_archive 'CCDC 1568761'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C80 H80 Fe6 O32 Tb4), H2 O'
_chemical_formula_sum            'C40 H42 Fe3 O17 Tb2'
_chemical_formula_weight         1280.12
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.3463(11)
_cell_length_b                   10.4194(9)
_cell_length_c                   17.4356(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.7090(10)
_cell_angle_gamma                90
_cell_volume                     2061.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2173
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.197
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.638
_exptl_absorpt_coefficient_mu    4.494
_exptl_absorpt_correction_T_max  0.8407
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11954
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.083
_diffrn_reflns_theta_min         2.277
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3021
_reflns_number_total             4958
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.070
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      0.831
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1623
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 C20-C19 = C19-C20A
 1.55 with sigma of 0.02
 C19-H7
 1.961495 with sigma of 0.02
 Tb01-H7
 2.96298 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim C19 \\sim C20 \\sim C20A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(1)
 Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=FVAR(1)
5.a Free rotating group:
 O9(H9A)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C19(H19C,H19D)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb01 Tb 0.43702(4) 0.46994(4) 0.37985(2) 0.02756(16) Uani 1 1 d D . . . .
Fe1 Fe 0.50763(11) 0.22505(14) 0.09864(8) 0.0306(3) Uani 1 1 d . . . . .
Fe2 Fe 0.5000 0.0000 0.5000 0.0296(4) Uani 1 2 d S T P . .
O1 O 0.2830(6) 0.4858(6) 0.1390(4) 0.0336(15) Uani 1 1 d . . . . .
O2 O 0.2144(5) 0.3924(6) 0.0333(3) 0.0314(14) Uani 1 1 d . . . . .
O3 O 0.5637(6) 0.3395(7) 0.2955(4) 0.0414(17) Uani 1 1 d . . . . .
O4 O 0.3744(6) 0.2864(8) 0.3053(4) 0.0457(18) Uani 1 1 d . . . . .
O5 O 0.5415(6) 0.3567(7) 0.4731(4) 0.0417(17) Uani 1 1 d . . . . .
O6 O 0.6129(6) 0.3181(7) 0.5887(4) 0.0483(19) Uani 1 1 d . . . . .
O7 O 0.4186(7) 0.5738(8) 0.2568(4) 0.0472(18) Uani 1 1 d D U . . .
H7 H 0.385(9) 0.535(4) 0.219(2) 0.071 Uiso 1 1 d DR . . . .
O8 O 0.6286(6) 0.5830(7) 0.3822(4) 0.0398(16) Uani 1 1 d . . . . .
H8A H 0.6804 0.5441 0.3527 0.060 Uiso 1 1 d GR . . . .
H8B H 0.6583 0.5854 0.4293 0.060 Uiso 1 1 d GR . . . .
C1 C 0.3005(7) 0.4224(8) 0.0776(5) 0.0235(18) Uani 1 1 d . . . . .
C2 C 0.4223(8) 0.3851(9) 0.0569(5) 0.030(2) Uani 1 1 d . . . . .
C3 C 0.4551(9) 0.3010(11) -0.0050(5) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.4034 0.2629 -0.0400 0.045 Uiso 1 1 calc R . . . .
C4 C 0.5793(9) 0.2861(11) -0.0037(6) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.6231 0.2372 -0.0377 0.049 Uiso 1 1 calc R . . . .
C5 C 0.6253(9) 0.3594(10) 0.0590(6) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.7043 0.3660 0.0732 0.047 Uiso 1 1 calc R . . . .
C6 C 0.5305(8) 0.4202(10) 0.0957(5) 0.033(2) Uani 1 1 d . . . . .
H6 H 0.5367 0.4742 0.1380 0.040 Uiso 1 1 calc R . . . .
C7 C 0.4730(9) 0.2738(9) 0.2734(6) 0.035(2) Uani 1 1 d . . . . .
C8 C 0.4888(8) 0.1732(10) 0.2114(6) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.5959(9) 0.1237(10) 0.1814(6) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.6713 0.1425 0.1996 0.046 Uiso 1 1 calc R . . . .
C10 C 0.5686(9) 0.0417(10) 0.1195(6) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.6227 -0.0033 0.0903 0.047 Uiso 1 1 calc R . . . .
C11 C 0.4430(8) 0.0394(9) 0.1093(6) 0.036(2) Uani 1 1 d . . . . .
H11 H 0.4016 -0.0069 0.0722 0.043 Uiso 1 1 calc R . . . .
C12 C 0.3925(8) 0.1213(9) 0.1665(5) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.3128 0.1377 0.1733 0.040 Uiso 1 1 calc R . . . .
C13 C 0.5908(7) 0.2812(9) 0.5210(6) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.6211(7) 0.1471(9) 0.4991(5) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.6129(9) 0.0892(11) 0.4246(6) 0.040(2) Uani 1 1 d . . . . .
H15 H 0.5914 0.1301 0.3791 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6438(9) -0.0419(11) 0.4332(7) 0.047(3) Uani 1 1 d . . . . .
H16 H 0.6467 -0.1012 0.3934 0.057 Uiso 1 1 calc R . . . .
C17 C 0.6695(8) -0.0693(10) 0.5108(7) 0.044(3) Uani 1 1 d . . . . .
H17 H 0.6915 -0.1485 0.5311 0.053 Uiso 1 1 calc R . . . .
C18 C 0.6555(8) 0.0472(9) 0.5522(7) 0.039(2) Uani 1 1 d . . . . .
H18 H 0.6667 0.0574 0.6048 0.047 Uiso 1 1 calc R . . . .
C19 C 0.4325(15) 0.7116(15) 0.2374(9) 0.092(4) Uani 1 1 d D U . . .
H19A H 0.4022 0.7218 0.1855 0.110 Uiso 0.627(19) 1 calc R . . A -2
H19B H 0.3793 0.7583 0.2704 0.110 Uiso 0.627(19) 1 calc R . . A -2
H19C H 0.4745 0.7168 0.1893 0.110 Uiso 0.373(19) 1 calc R . . A -1
H19D H 0.4825 0.7504 0.2765 0.110 Uiso 0.373(19) 1 calc R . . A -1
C20 C 0.545(2) 0.780(3) 0.2406(16) 0.104(6) Uani 0.627(19) 1 d D U . A -2
H20A H 0.5514 0.8270 0.2880 0.156 Uiso 0.627(19) 1 calc GR . . A -2
H20B H 0.5494 0.8394 0.1984 0.156 Uiso 0.627(19) 1 calc GR . . A -2
H20C H 0.6090 0.7200 0.2375 0.156 Uiso 0.627(19) 1 calc GR . . A -2
C20A C 0.321(3) 0.794(4) 0.230(2) 0.094(6) Uani 0.373(19) 1 d D U . A -1
H20D H 0.2667 0.7527 0.1949 0.141 Uiso 0.373(19) 1 calc GR . . A -1
H20E H 0.3417 0.8767 0.2100 0.141 Uiso 0.373(19) 1 calc GR . . A -1
H20F H 0.2856 0.8029 0.2789 0.141 Uiso 0.373(19) 1 calc GR . . A -1
O9 O 0.7500 0.4821(13) 0.2500 0.055(3) Uani 1 2 d S T P . .
H9A H 0.6894 0.4356 0.2424 0.082 Uiso 1 1 d G . . . .


_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
Tb01 O1 2.519(6) 2 ?
Tb01 O2 2.442(6) 2 ?
Tb01 O3 2.475(7) . ?
Tb01 O4 2.415(7) . ?
Tb01 O5 2.322(7) . ?
Tb01 O6 2.347(7) 3_666 ?
Tb01 O7 2.410(7) . ?
Tb01 O8 2.472(6) . ?
Tb01 C1 2.848(8) 2 ?
Tb01 C7 2.794(10) . ?
Fe1 C2 2.057(9) . ?
Fe1 C3 2.055(10) . ?
Fe1 C4 2.070(10) . ?
Fe1 C5 2.060(10) . ?
Fe1 C6 2.051(10) . ?
Fe1 C8 2.053(10) . ?
Fe1 C9 2.040(10) . ?
Fe1 C10 2.062(10) . ?
Fe1 C11 2.078(9) . ?
Fe1 C12 2.076(9) . ?
Fe2 C14 2.059(9) . ?
Fe2 C14 2.059(9) 3_656 ?
Fe2 C15 2.068(10) . ?
Fe2 C15 2.068(10) 3_656 ?
Fe2 C16 2.064(10) . ?
Fe2 C16 2.064(10) 3_656 ?
Fe2 C17 2.061(10) . ?
Fe2 C17 2.061(10) 3_656 ?
Fe2 C18 2.036(9) . ?
Fe2 C18 2.036(9) 3_656 ?
O1 Tb01 2.519(6) 2 ?
O1 C1 1.276(11) . ?
O2 Tb01 2.442(6) 2 ?
O2 C1 1.277(10) . ?
O3 C7 1.291(11) . ?
O4 C7 1.263(12) . ?
O5 C13 1.272(11) . ?
O6 Tb01 2.347(7) 3_666 ?
O6 C13 1.263(11) . ?
O7 H7 0.857(10) . ?
O7 C19 1.485(17) . ?
O8 H8A 0.8846 . ?
O8 H8B 0.8840 . ?
C1 Tb01 2.848(8) 2 ?
C1 C2 1.484(12) . ?
C2 C3 1.443(13) . ?
C2 C6 1.441(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.418(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.427(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.408(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.518(14) . ?
C8 C9 1.425(13) . ?
C8 C12 1.441(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.408(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.434(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.437(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.490(13) . ?
C14 C15 1.435(13) . ?
C14 C18 1.444(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.418(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.410(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.422(14) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C20 1.468(17) . ?
C19 C20A 1.528(19) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
O9 H9A 0.8500 . ?

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 Tb01 C1 26.6(2) 2 2 ?
O1 Tb01 C7 96.6(3) 2 . ?
O2 Tb01 O1 53.0(2) 2 2 ?
O2 Tb01 O3 127.2(2) 2 . ?
O2 Tb01 O8 140.6(2) 2 . ?
O2 Tb01 C1 26.5(2) 2 2 ?
O2 Tb01 C7 106.2(3) 2 . ?
O3 Tb01 O1 122.7(2) . 2 ?
O3 Tb01 C1 128.1(2) . 2 ?
O3 Tb01 C7 27.5(2) . . ?
O4 Tb01 O1 72.4(2) . 2 ?
O4 Tb01 O2 82.4(2) . 2 ?
O4 Tb01 O3 54.2(2) . . ?
O4 Tb01 O8 129.7(2) . . ?
O4 Tb01 C1 74.3(2) . 2 ?
O4 Tb01 C7 26.8(2) . . ?
O5 Tb01 O1 128.4(2) . 2 ?
O5 Tb01 O2 75.8(2) . 2 ?
O5 Tb01 O3 80.9(2) . . ?
O5 Tb01 O4 96.8(3) . . ?
O5 Tb01 O6 115.9(3) . 3_666 ?
O5 Tb01 O7 152.8(3) . . ?
O5 Tb01 O8 77.8(2) . . ?
O5 Tb01 C1 101.9(3) . 2 ?
O5 Tb01 C7 90.9(3) . . ?
O6 Tb01 O1 74.2(2) 3_666 2 ?
O6 Tb01 O2 89.6(2) 3_666 2 ?
O6 Tb01 O3 143.1(3) 3_666 . ?
O6 Tb01 O4 143.2(2) 3_666 . ?
O6 Tb01 O7 76.5(3) 3_666 . ?
O6 Tb01 O8 76.3(2) 3_666 . ?
O6 Tb01 C1 82.6(3) 3_666 2 ?
O6 Tb01 C7 151.8(3) 3_666 . ?
O7 Tb01 O1 77.3(2) . 2 ?
O7 Tb01 O2 130.3(2) . 2 ?
O7 Tb01 O3 76.3(3) . . ?
O7 Tb01 O4 81.6(3) . . ?
O7 Tb01 O8 82.4(2) . . ?
O7 Tb01 C1 103.8(3) . 2 ?
O7 Tb01 C7 75.4(3) . . ?
O8 Tb01 O1 147.2(2) . 2 ?
O8 Tb01 O3 75.8(2) . . ?
O8 Tb01 C1 156.0(2) . 2 ?
O8 Tb01 C7 102.9(3) . . ?
C7 Tb01 C1 101.1(3) . 2 ?
C2 Fe1 C4 68.6(4) . . ?
C2 Fe1 C5 68.6(4) . . ?
C2 Fe1 C10 165.6(4) . . ?
C2 Fe1 C11 128.4(4) . . ?
C2 Fe1 C12 109.1(4) . . ?
C3 Fe1 C2 41.1(4) . . ?
C3 Fe1 C4 40.2(4) . . ?
C3 Fe1 C5 68.0(4) . . ?
C3 Fe1 C10 127.2(4) . . ?
C3 Fe1 C11 109.8(4) . . ?
C3 Fe1 C12 121.6(4) . . ?
C4 Fe1 C11 120.4(4) . . ?
C4 Fe1 C12 155.2(4) . . ?
C5 Fe1 C4 40.4(4) . . ?
C5 Fe1 C10 118.1(4) . . ?
C5 Fe1 C11 153.3(4) . . ?
C5 Fe1 C12 163.7(4) . . ?
C6 Fe1 C2 41.1(4) . . ?
C6 Fe1 C3 68.4(4) . . ?
C6 Fe1 C4 67.8(4) . . ?
C6 Fe1 C5 40.1(4) . . ?
C6 Fe1 C8 107.4(4) . . ?
C6 Fe1 C10 151.7(4) . . ?
C6 Fe1 C11 166.0(4) . . ?
C6 Fe1 C12 127.7(4) . . ?
C8 Fe1 C2 119.9(4) . . ?
C8 Fe1 C3 155.7(4) . . ?
C8 Fe1 C4 162.4(4) . . ?
C8 Fe1 C5 125.2(4) . . ?
C8 Fe1 C10 68.0(4) . . ?
C8 Fe1 C11 68.2(4) . . ?
C8 Fe1 C12 40.9(4) . . ?
C9 Fe1 C2 153.4(4) . . ?
C9 Fe1 C3 162.9(4) . . ?
C9 Fe1 C4 125.0(4) . . ?
C9 Fe1 C5 105.9(4) . . ?
C9 Fe1 C6 118.0(4) . . ?
C9 Fe1 C8 40.8(4) . . ?
C9 Fe1 C10 40.1(4) . . ?
C9 Fe1 C11 68.0(4) . . ?
C9 Fe1 C12 68.6(4) . . ?
C10 Fe1 C4 107.6(4) . . ?
C10 Fe1 C11 40.5(4) . . ?
C10 Fe1 C12 68.2(4) . . ?
C12 Fe1 C11 40.5(4) . . ?
C14 Fe2 C14 180.0 . 3_656 ?
C14 Fe2 C15 40.7(4) 3_656 3_656 ?
C14 Fe2 C15 139.3(4) 3_656 . ?
C14 Fe2 C15 139.3(4) . 3_656 ?
C14 Fe2 C15 40.7(4) . . ?
C14 Fe2 C16 67.7(4) . . ?
C14 Fe2 C16 112.3(4) 3_656 . ?
C14 Fe2 C16 112.3(4) . 3_656 ?
C14 Fe2 C16 67.7(4) 3_656 3_656 ?
C14 Fe2 C17 68.9(4) 3_656 3_656 ?
C14 Fe2 C17 68.9(4) . . ?
C14 Fe2 C17 111.1(4) 3_656 . ?
C14 Fe2 C17 111.1(4) . 3_656 ?
C15 Fe2 C15 180.0 3_656 . ?
C16 Fe2 C15 139.9(4) 3_656 . ?
C16 Fe2 C15 40.1(4) . . ?
C16 Fe2 C15 139.9(4) . 3_656 ?
C16 Fe2 C15 40.1(4) 3_656 3_656 ?
C16 Fe2 C16 180.0 3_656 . ?
C17 Fe2 C15 111.7(4) 3_656 . ?
C17 Fe2 C15 68.3(4) 3_656 3_656 ?
C17 Fe2 C15 68.3(4) . . ?
C17 Fe2 C15 111.7(4) . 3_656 ?
C17 Fe2 C16 140.0(4) 3_656 . ?
C17 Fe2 C16 140.0(4) . 3_656 ?
C17 Fe2 C16 40.0(4) 3_656 3_656 ?
C17 Fe2 C16 40.0(4) . . ?
C17 Fe2 C17 180.0 . 3_656 ?
C18 Fe2 C14 138.7(4) 3_656 . ?
C18 Fe2 C14 41.3(4) 3_656 3_656 ?
C18 Fe2 C14 41.3(4) . . ?
C18 Fe2 C14 138.7(4) . 3_656 ?
C18 Fe2 C15 111.4(4) . 3_656 ?
C18 Fe2 C15 68.6(4) . . ?
C18 Fe2 C15 68.6(4) 3_656 3_656 ?
C18 Fe2 C15 111.4(4) 3_656 . ?
C18 Fe2 C16 112.6(5) . 3_656 ?
C18 Fe2 C16 67.4(5) 3_656 3_656 ?
C18 Fe2 C16 67.4(5) . . ?
C18 Fe2 C16 112.6(5) 3_656 . ?
C18 Fe2 C17 139.4(4) 3_656 . ?
C18 Fe2 C17 40.6(4) . . ?
C18 Fe2 C17 40.6(4) 3_656 3_656 ?
C18 Fe2 C17 139.4(4) . 3_656 ?
C18 Fe2 C18 180.0 . 3_656 ?
C1 O1 Tb01 91.2(5) . 2 ?
C1 O2 Tb01 94.8(5) . 2 ?
C7 O3 Tb01 90.2(6) . . ?
C7 O4 Tb01 93.6(6) . . ?
C13 O5 Tb01 172.1(6) . . ?
C13 O6 Tb01 117.3(6) . 3_666 ?
Tb01 O7 H7 120.6(18) . . ?
C19 O7 Tb01 129.0(7) . . ?
C19 O7 H7 108.8(19) . . ?
Tb01 O8 H8A 111.3 . . ?
Tb01 O8 H8B 110.8 . . ?
H8A O8 H8B 107.7 . . ?
O1 C1 Tb01 62.2(4) . 2 ?
O1 C1 O2 120.5(7) . . ?
O1 C1 C2 119.6(8) . . ?
O2 C1 Tb01 58.7(4) . 2 ?
O2 C1 C2 119.8(8) . . ?
C2 C1 Tb01 174.8(6) . 2 ?
C1 C2 Fe1 124.2(6) . . ?
C3 C2 Fe1 69.4(5) . . ?
C3 C2 C1 126.2(8) . . ?
C6 C2 Fe1 69.2(5) . . ?
C6 C2 C1 127.6(9) . . ?
C6 C2 C3 106.2(8) . . ?
Fe1 C3 H3 125.9 . . ?
C2 C3 Fe1 69.5(5) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 Fe1 70.5(6) . . ?
C4 C3 C2 108.6(9) . . ?
C4 C3 H3 125.7 . . ?
Fe1 C4 H4 126.8 . . ?
C3 C4 Fe1 69.3(5) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 107.9(9) . . ?
C5 C4 Fe1 69.4(5) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 126.0 . . ?
C4 C5 Fe1 70.2(6) . . ?
C4 C5 H5 125.8 . . ?
C6 C5 Fe1 69.6(5) . . ?
C6 C5 C4 108.4(9) . . ?
C6 C5 H5 125.8 . . ?
Fe1 C6 H6 126.0 . . ?
C2 C6 Fe1 69.7(6) . . ?
C2 C6 H6 125.6 . . ?
C5 C6 Fe1 70.3(6) . . ?
C5 C6 C2 108.9(9) . . ?
C5 C6 H6 125.6 . . ?
O3 C7 Tb01 62.3(5) . . ?
O3 C7 C8 118.6(9) . . ?
O4 C7 Tb01 59.6(5) . . ?
O4 C7 O3 121.4(9) . . ?
O4 C7 C8 119.9(8) . . ?
C8 C7 Tb01 176.1(7) . . ?
C7 C8 Fe1 121.0(7) . . ?
C9 C8 Fe1 69.2(5) . . ?
C9 C8 C7 128.3(9) . . ?
C9 C8 C12 108.0(8) . . ?
C12 C8 Fe1 70.5(6) . . ?
C12 C8 C7 123.4(8) . . ?
Fe1 C9 H9 125.1 . . ?
C8 C9 Fe1 70.1(6) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 Fe1 70.8(5) . . ?
C10 C9 C8 108.7(8) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C10 H10 126.3 . . ?
C9 C10 Fe1 69.1(6) . . ?
C9 C10 H10 125.8 . . ?
C9 C10 C11 108.4(9) . . ?
C11 C10 Fe1 70.3(5) . . ?
C11 C10 H10 125.8 . . ?
Fe1 C11 H11 126.6 . . ?
C10 C11 Fe1 69.2(5) . . ?
C10 C11 H11 126.0 . . ?
C10 C11 C12 107.9(9) . . ?
C12 C11 Fe1 69.7(5) . . ?
C12 C11 H11 126.0 . . ?
Fe1 C12 H12 126.6 . . ?
C8 C12 Fe1 68.7(5) . . ?
C8 C12 H12 126.5 . . ?
C11 C12 Fe1 69.8(5) . . ?
C11 C12 C8 107.1(8) . . ?
C11 C12 H12 126.5 . . ?
O5 C13 C14 120.8(9) . . ?
O6 C13 O5 120.4(9) . . ?
O6 C13 C14 118.7(8) . . ?
C13 C14 Fe2 122.7(6) . . ?
C15 C14 Fe2 70.0(6) . . ?
C15 C14 C13 127.9(9) . . ?
C15 C14 C18 106.9(9) . . ?
C18 C14 Fe2 68.5(5) . . ?
C18 C14 C13 125.0(9) . . ?
Fe2 C15 H15 126.1 . . ?
C14 C15 Fe2 69.3(5) . . ?
C14 C15 H15 126.4 . . ?
C16 C15 Fe2 69.8(6) . . ?
C16 C15 C14 107.2(9) . . ?
C16 C15 H15 126.4 . . ?
Fe2 C16 H16 126.7 . . ?
C15 C16 Fe2 70.1(6) . . ?
C15 C16 H16 124.9 . . ?
C17 C16 Fe2 69.9(6) . . ?
C17 C16 C15 110.2(10) . . ?
C17 C16 H16 124.9 . . ?
Fe2 C17 H17 126.2 . . ?
C16 C17 Fe2 70.1(6) . . ?
C16 C17 H17 126.5 . . ?
C16 C17 C18 106.9(10) . . ?
C18 C17 Fe2 68.7(5) . . ?
C18 C17 H17 126.5 . . ?
Fe2 C18 H18 125.1 . . ?
C14 C18 Fe2 70.2(5) . . ?
C14 C18 H18 125.6 . . ?
C17 C18 Fe2 70.7(5) . . ?
C17 C18 C14 108.8(10) . . ?
C17 C18 H18 125.6 . . ?
O7 C19 H19A 106.3 . . ?
O7 C19 H19B 106.3 . . ?
O7 C19 H19C 107.8 . . ?
O7 C19 H19D 107.8 . . ?
O7 C19 C20A 118(2) . . ?
H19A C19 H19B 106.4 . . ?
H19C C19 H19D 107.1 . . ?
C20 C19 O7 124.0(18) . . ?
C20 C19 H19A 106.3 . . ?
C20 C19 H19B 106.3 . . ?
C20A C19 H19C 107.8 . . ?
C20A C19 H19D 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_151221c
_database_code_depnum_ccdc_archive 'CCDC 1469575'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C80 H80 Fe6 Nd4 O32), H2 O'
_chemical_formula_sum            'C40 H42 Fe3 Nd2 O17'
_chemical_formula_weight         1250.76
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.2736(12)
_cell_length_b                   10.3725(11)
_cell_length_c                   17.2866(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.495(2)
_cell_angle_gamma                90
_cell_volume                     2021.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2099
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.912
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.668
_shelx_estimated_absorpt_T_min   0.388
_exptl_absorpt_coefficient_mu    3.652
_exptl_absorpt_correction_T_max  0.6684
_exptl_absorpt_correction_T_min  0.3878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.1355
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12368
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         2.290
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2845
_reflns_number_total             4960
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         3.834
_refine_diff_density_min         -1.926
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4960
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C20-C19 = C19-C20A
 1.55 with sigma of 0.02
 O7-H7
 0.85 with sigma of 0.01
 O9-O3
 2.688 with sigma of 0.001
 H8B-H9A
 2.15 with sigma of 0.02
 C19-H7
 1.919645 with sigma of 0.02
 Nd1-H7
 3.037136 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim C19 \\sim C20 \\sim C20A: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(H19C)=Sof(H19D)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=FVAR(1)
5.a Free rotating group:
 O9(H9A)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C19(H19C,H19D), C19(H19A,H19B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.56149(5) 0.52782(6) 0.61684(3) 0.02164(18) Uani 1 1 d D . . . .
Fe1 Fe 0.49087(13) 0.77555(15) 0.90161(8) 0.0239(3) Uani 1 1 d . . . . .
Fe2 Fe 0.5000 1.0000 0.5000 0.0267(5) Uani 1 2 d S T P . .
O1 O 0.7140(6) 0.5152(7) 0.8653(4) 0.0261(16) Uani 1 1 d . . . . .
O2 O 0.7803(6) 0.6123(7) 0.9696(4) 0.0284(17) Uani 1 1 d . . . . .
O3 O 0.4349(5) 0.6647(7) 0.7024(4) 0.0333(18) Uani 1 1 d D . . . .
O4 O 0.6240(6) 0.7159(8) 0.6947(4) 0.039(2) Uani 1 1 d . . . . .
O5 O 0.4553(6) 0.6406(7) 0.5163(4) 0.0290(17) Uani 1 1 d . . . . .
O6 O 0.3867(8) 0.6955(8) 0.4026(4) 0.043(2) Uani 1 1 d . . . . .
O7 O 0.5814(10) 0.4275(10) 0.7467(5) 0.059(2) Uani 1 1 d D U . . .
H7 H 0.600(14) 0.472(3) 0.7867(18) 0.089 Uiso 1 1 d DR . . . .
O8 O 0.3627(6) 0.4179(8) 0.6190(4) 0.0327(18) Uani 1 1 d . . . . .
H8A H 0.3407 0.3982 0.5726 0.049 Uiso 1 1 d GR . . . .
H8B H 0.3107 0.4688 0.6387 0.049 Uiso 1 1 d DGR . . . .
C1 C 0.6948(9) 0.5806(11) 0.9256(5) 0.025(2) Uani 1 1 d . . . . .
C2 C 0.5731(9) 0.6177(11) 0.9446(5) 0.025(2) Uani 1 1 d . . . . .
C3 C 0.4682(9) 0.5837(10) 0.9052(6) 0.023(2) Uani 1 1 d . . . . .
H3 H 0.4635 0.5302 0.8621 0.028 Uiso 1 1 calc R . . . .
C4 C 0.3714(9) 0.6434(11) 0.9412(6) 0.030(2) Uani 1 1 d . . . . .
H4 H 0.2921 0.6355 0.9267 0.036 Uiso 1 1 calc R . . . .
C5 C 0.4166(10) 0.7177(12) 1.0038(6) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.3720 0.7681 1.0372 0.044 Uiso 1 1 calc R . . . .
C6 C 0.5422(10) 0.7018(11) 1.0065(6) 0.033(3) Uani 1 1 d . . . . .
H6 H 0.5943 0.7393 1.0419 0.039 Uiso 1 1 calc R . . . .
C7 C 0.5246(9) 0.7299(10) 0.7267(5) 0.025(2) Uani 1 1 d . . . . .
C8 C 0.5133(9) 0.8240(10) 0.7897(6) 0.027(2) Uani 1 1 d . . . . .
C9 C 0.6059(9) 0.8747(10) 0.8345(6) 0.029(2) Uani 1 1 d . . . . .
H9 H 0.6861 0.8571 0.8279 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5578(9) 0.9569(10) 0.8913(6) 0.031(2) Uani 1 1 d . . . . .
H10 H 0.6007 1.0019 0.9287 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4310(10) 0.9588(10) 0.8813(6) 0.031(2) Uani 1 1 d . . . . .
H11 H 0.3776 1.0058 0.9107 0.037 Uiso 1 1 calc R . . . .
C12 C 0.4018(10) 0.8759(11) 0.8183(6) 0.033(3) Uani 1 1 d . . . . .
H12 H 0.3261 0.8582 0.7992 0.040 Uiso 1 1 calc R . . . .
C13 C 0.4104(8) 0.7211(10) 0.4719(6) 0.025(2) Uani 1 1 d . . . . .
C14 C 0.3796(8) 0.8550(11) 0.4970(6) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.3429(9) 0.9567(11) 0.4480(7) 0.036(3) Uani 1 1 d . . . . .
H15 H 0.3302 0.9499 0.3949 0.044 Uiso 1 1 calc R . . . .
C16 C 0.3285(9) 1.0699(12) 0.4918(8) 0.040(3) Uani 1 1 d . U . . .
H16 H 0.3040 1.1499 0.4734 0.048 Uiso 1 1 calc R . . . .
C17 C 0.3592(10) 1.0378(12) 0.5708(8) 0.043(3) Uani 1 1 d . . . . .
H17 H 0.3588 1.0944 0.6125 0.052 Uiso 1 1 calc R . . . .
C18 C 0.3898(9) 0.9066(11) 0.5739(6) 0.032(3) Uani 1 1 d . . . . .
H18 H 0.4126 0.8612 0.6180 0.038 Uiso 1 1 calc R . . . .
C19 C 0.5716(13) 0.2938(14) 0.7669(7) 0.061(2) Uani 1 1 d D U . . .
H19C H 0.6086 0.2816 0.8172 0.073 Uiso 0.643(16) 1 calc R . . A 2
H19D H 0.6169 0.2441 0.7299 0.073 Uiso 0.643(16) 1 calc R . . A 2
H19A H 0.5130 0.2573 0.7318 0.073 Uiso 0.357(16) 1 calc R . . A -2
H19B H 0.5370 0.2914 0.8180 0.073 Uiso 0.357(16) 1 calc R . . A -2
C20 C 0.4483(17) 0.239(2) 0.7698(11) 0.061(2) Uani 0.643(16) 1 d D U . A 2
H20A H 0.3928 0.3064 0.7804 0.091 Uiso 0.643(16) 1 calc GR . . A 2
H20B H 0.4445 0.1748 0.8098 0.091 Uiso 0.643(16) 1 calc GR . . A 2
H20C H 0.4290 0.1998 0.7209 0.091 Uiso 0.643(16) 1 calc GR . . A 2
C20A C 0.674(3) 0.200(3) 0.769(2) 0.061(2) Uani 0.357(16) 1 d D U . A -2
H20D H 0.7199 0.2098 0.7226 0.091 Uiso 0.357(16) 1 calc GR . . A -2
H20E H 0.6440 0.1136 0.7715 0.091 Uiso 0.357(16) 1 calc GR . . A -2
H20F H 0.7231 0.2173 0.8131 0.091 Uiso 0.357(16) 1 calc GR . . A -2
O9 O 0.2500 0.5226(9) 0.7500 0.046(3) Uani 1 2 d DS T P . .
H9A H 0.3100 0.5719 0.7464 0.069 Uiso 1 1 d DG . . . .


_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
Nd1 O1 2.551(7) 2_656 ?
Nd1 O2 2.495(7) 2_656 ?
Nd1 O3 2.505(7) . ?
Nd1 O4 2.470(7) . ?
Nd1 O5 2.406(7) . ?
Nd1 O5 2.893(7) 3_666 ?
Nd1 O6 2.413(8) 3_666 ?
Nd1 O7 2.482(8) . ?
Nd1 O8 2.515(7) . ?
Nd1 C1 2.902(10) 2_656 ?
Nd1 C7 2.861(10) . ?
Nd1 C13 3.021(11) 3_666 ?
Fe1 C2 2.020(11) . ?
Fe1 C3 2.008(10) . ?
Fe1 C4 2.045(11) . ?
Fe1 C5 2.051(11) . ?
Fe1 C6 2.047(11) . ?
Fe1 C8 2.017(10) . ?
Fe1 C9 2.028(10) . ?
Fe1 C10 2.035(11) . ?
Fe1 C11 2.046(11) . ?
Fe1 C12 2.034(11) . ?
Fe2 C14 2.026(11) 3_676 ?
Fe2 C14 2.026(11) . ?
Fe2 C15 2.029(11) . ?
Fe2 C15 2.029(11) 3_676 ?
Fe2 C16 2.068(11) 3_676 ?
Fe2 C16 2.068(11) . ?
Fe2 C17 2.050(11) 3_676 ?
Fe2 C17 2.050(11) . ?
Fe2 C18 2.035(10) 3_676 ?
Fe2 C18 2.035(10) . ?
O1 Nd1 2.551(7) 2_656 ?
O1 C1 1.264(12) . ?
O2 Nd1 2.495(7) 2_656 ?
O2 C1 1.266(11) . ?
O3 C7 1.284(11) . ?
O4 C7 1.262(12) . ?
O5 Nd1 2.893(7) 3_666 ?
O5 C13 1.239(12) . ?
O6 Nd1 2.413(8) 3_666 ?
O6 C13 1.253(11) . ?
O7 H7 0.855(10) . ?
O7 C19 1.435(15) . ?
O8 H8A 0.8613 . ?
O8 H8B 0.8613 . ?
C1 Nd1 2.902(10) 2_656 ?
C1 C2 1.465(13) . ?
C2 C3 1.405(13) . ?
C2 C6 1.425(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.405(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.419(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.427(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.469(14) . ?
C8 C9 1.397(14) . ?
C8 C12 1.459(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.412(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.439(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.423(14) . ?
C12 H12 0.9300 . ?
C13 Nd1 3.021(11) 3_666 ?
C13 C14 1.497(15) . ?
C14 C15 1.413(15) . ?
C14 C18 1.437(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.407(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.445(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.405(16) . ?
C18 H18 0.9300 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.504(16) . ?
C19 C20A 1.509(18) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
O9 H9A 0.8505 . ?

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 Nd1 O5 97.1(2) 2_656 3_666 ?
O1 Nd1 C1 25.8(2) 2_656 2_656 ?
O1 Nd1 C7 96.2(3) 2_656 . ?
O1 Nd1 C13 84.8(2) 2_656 3_666 ?
O2 Nd1 O1 51.4(2) 2_656 2_656 ?
O2 Nd1 O3 124.6(2) 2_656 . ?
O2 Nd1 O5 77.2(2) 2_656 3_666 ?
O2 Nd1 O8 144.1(2) 2_656 . ?
O2 Nd1 C1 25.7(2) 2_656 2_656 ?
O2 Nd1 C7 104.4(3) 2_656 . ?
O2 Nd1 C13 85.3(2) 2_656 3_666 ?
O3 Nd1 O1 121.8(2) . 2_656 ?
O3 Nd1 O5 141.1(2) . 3_666 ?
O3 Nd1 O8 74.7(2) . . ?
O3 Nd1 C1 126.0(2) . 2_656 ?
O3 Nd1 C7 26.6(2) . . ?
O3 Nd1 C13 147.9(2) . 3_666 ?
O4 Nd1 O1 72.3(2) . 2_656 ?
O4 Nd1 O2 81.2(2) . 2_656 ?
O4 Nd1 O3 52.5(2) . . ?
O4 Nd1 O5 157.9(2) . 3_666 ?
O4 Nd1 O7 79.3(3) . . ?
O4 Nd1 O8 126.9(2) . . ?
O4 Nd1 C1 73.9(3) . 2_656 ?
O4 Nd1 C7 26.1(3) . . ?
O4 Nd1 C13 157.1(3) . 3_666 ?
O5 Nd1 O1 126.8(2) . 2_656 ?
O5 Nd1 O2 75.6(2) . 2_656 ?
O5 Nd1 O3 82.4(2) . . ?
O5 Nd1 O4 98.5(3) . . ?
O5 Nd1 O5 71.9(3) . 3_666 ?
O5 Nd1 O6 119.0(2) . 3_666 ?
O5 Nd1 O7 153.9(3) . . ?
O5 Nd1 O8 78.1(2) . . ?
O5 Nd1 C1 88.2(2) 3_666 2_656 ?
O5 Nd1 C1 101.1(3) . 2_656 ?
O5 Nd1 C7 92.8(3) . . ?
O5 Nd1 C13 95.9(3) . 3_666 ?
O5 Nd1 C13 24.1(2) 3_666 3_666 ?
O6 Nd1 O1 74.1(3) 3_666 2_656 ?
O6 Nd1 O2 94.5(3) 3_666 2_656 ?
O6 Nd1 O3 140.0(3) 3_666 . ?
O6 Nd1 O4 140.0(3) 3_666 . ?
O6 Nd1 O5 47.5(2) 3_666 3_666 ?
O6 Nd1 O7 72.8(3) 3_666 . ?
O6 Nd1 O8 77.5(3) 3_666 . ?
O6 Nd1 C1 85.1(3) 3_666 2_656 ?
O6 Nd1 C7 146.3(3) 3_666 . ?
O6 Nd1 C13 23.4(2) 3_666 3_666 ?
O7 Nd1 O1 77.7(3) . 2_656 ?
O7 Nd1 O2 129.0(3) . 2_656 ?
O7 Nd1 O3 75.6(3) . . ?
O7 Nd1 O5 118.1(3) . 3_666 ?
O7 Nd1 O8 82.6(3) . . ?
O7 Nd1 C1 103.2(3) . 2_656 ?
O7 Nd1 C7 73.7(3) . . ?
O7 Nd1 C13 95.3(3) . 3_666 ?
O8 Nd1 O1 149.1(2) . 2_656 ?
O8 Nd1 O5 71.7(2) . 3_666 ?
O8 Nd1 C1 159.2(3) . 2_656 ?
O8 Nd1 C7 100.8(3) . . ?
O8 Nd1 C13 73.6(2) . 3_666 ?
C1 Nd1 C13 85.9(3) 2_656 3_666 ?
C7 Nd1 O5 164.0(2) . 3_666 ?
C7 Nd1 C1 99.9(3) . 2_656 ?
C7 Nd1 C13 168.4(3) . 3_666 ?
C2 Fe1 C4 68.6(4) . . ?
C2 Fe1 C5 68.6(4) . . ?
C2 Fe1 C6 41.0(4) . . ?
C2 Fe1 C9 109.2(4) . . ?
C2 Fe1 C10 127.7(4) . . ?
C2 Fe1 C11 164.9(4) . . ?
C2 Fe1 C12 153.8(4) . . ?
C3 Fe1 C2 40.8(4) . . ?
C3 Fe1 C4 40.6(4) . . ?
C3 Fe1 C5 68.3(4) . . ?
C3 Fe1 C6 68.7(4) . . ?
C3 Fe1 C8 107.1(4) . . ?
C3 Fe1 C9 127.1(4) . . ?
C3 Fe1 C10 165.1(4) . . ?
C3 Fe1 C11 152.1(4) . . ?
C3 Fe1 C12 117.8(4) . . ?
C4 Fe1 C5 40.6(4) . . ?
C4 Fe1 C6 68.6(4) . . ?
C4 Fe1 C11 117.6(4) . . ?
C6 Fe1 C5 40.8(4) . . ?
C8 Fe1 C2 119.6(4) . . ?
C8 Fe1 C4 125.2(4) . . ?
C8 Fe1 C5 162.6(4) . . ?
C8 Fe1 C6 154.9(4) . . ?
C8 Fe1 C9 40.4(4) . . ?
C8 Fe1 C10 68.7(4) . . ?
C8 Fe1 C11 69.4(4) . . ?
C8 Fe1 C12 42.2(4) . . ?
C9 Fe1 C4 163.4(4) . . ?
C9 Fe1 C5 155.4(5) . . ?
C9 Fe1 C6 121.3(4) . . ?
C9 Fe1 C10 40.7(4) . . ?
C9 Fe1 C11 69.0(4) . . ?
C9 Fe1 C12 69.5(4) . . ?
C10 Fe1 C4 153.5(4) . . ?
C10 Fe1 C5 120.0(5) . . ?
C10 Fe1 C6 108.7(5) . . ?
C10 Fe1 C11 41.3(4) . . ?
C11 Fe1 C5 106.4(4) . . ?
C11 Fe1 C6 126.1(4) . . ?
C12 Fe1 C4 104.9(4) . . ?
C12 Fe1 C5 123.8(4) . . ?
C12 Fe1 C6 162.2(4) . . ?
C12 Fe1 C10 69.3(4) . . ?
C12 Fe1 C11 40.8(4) . . ?
C14 Fe2 C14 180.0 . 3_676 ?
C14 Fe2 C15 139.2(4) 3_676 . ?
C14 Fe2 C15 40.8(4) . . ?
C14 Fe2 C15 139.2(4) . 3_676 ?
C14 Fe2 C15 40.8(4) 3_676 3_676 ?
C14 Fe2 C16 68.5(5) 3_676 3_676 ?
C14 Fe2 C16 111.5(4) . 3_676 ?
C14 Fe2 C16 111.5(4) 3_676 . ?
C14 Fe2 C16 68.5(5) . . ?
C14 Fe2 C17 68.6(5) 3_676 3_676 ?
C14 Fe2 C17 111.4(5) . 3_676 ?
C14 Fe2 C17 111.4(5) 3_676 . ?
C14 Fe2 C17 68.6(5) . . ?
C14 Fe2 C18 138.6(4) 3_676 . ?
C14 Fe2 C18 41.4(4) . . ?
C14 Fe2 C18 41.4(4) 3_676 3_676 ?
C14 Fe2 C18 138.6(4) . 3_676 ?
C15 Fe2 C15 180.0 . 3_676 ?
C15 Fe2 C16 139.9(5) . 3_676 ?
C15 Fe2 C16 40.1(5) 3_676 3_676 ?
C15 Fe2 C16 139.9(5) 3_676 . ?
C15 Fe2 C16 40.1(5) . . ?
C15 Fe2 C17 111.7(5) 3_676 . ?
C15 Fe2 C17 111.7(5) . 3_676 ?
C15 Fe2 C17 68.3(5) . . ?
C15 Fe2 C17 68.3(5) 3_676 3_676 ?
C15 Fe2 C18 68.7(5) . . ?
C15 Fe2 C18 111.3(5) . 3_676 ?
C15 Fe2 C18 68.7(5) 3_676 3_676 ?
C15 Fe2 C18 111.3(5) 3_676 . ?
C16 Fe2 C16 180.0 . 3_676 ?
C17 Fe2 C16 138.9(5) 3_676 . ?
C17 Fe2 C16 41.1(5) 3_676 3_676 ?
C17 Fe2 C16 138.9(5) . 3_676 ?
C17 Fe2 C16 41.1(5) . . ?
C17 Fe2 C17 180.0 3_676 . ?
C18 Fe2 C16 68.6(5) . . ?
C18 Fe2 C16 111.4(5) 3_676 . ?
C18 Fe2 C16 111.4(5) . 3_676 ?
C18 Fe2 C16 68.6(5) 3_676 3_676 ?
C18 Fe2 C17 139.8(5) 3_676 . ?
C18 Fe2 C17 139.8(5) . 3_676 ?
C18 Fe2 C17 40.2(5) 3_676 3_676 ?
C18 Fe2 C17 40.2(5) . . ?
C18 Fe2 C18 180.0 . 3_676 ?
C1 O1 Nd1 92.8(6) . 2_656 ?
C1 O2 Nd1 95.4(6) . 2_656 ?
C7 O3 Nd1 92.3(6) . . ?
C7 O4 Nd1 94.5(6) . . ?
Nd1 O5 Nd1 108.1(3) . 3_666 ?
C13 O5 Nd1 166.7(7) . . ?
C13 O5 Nd1 83.7(6) . 3_666 ?
C13 O6 Nd1 106.7(7) . 3_666 ?
Nd1 O7 H7 121.9(17) . . ?
C19 O7 Nd1 128.2(7) . . ?
C19 O7 H7 109.8(17) . . ?
Nd1 O8 H8A 110.0 . . ?
Nd1 O8 H8B 109.7 . . ?
H8A O8 H8B 108.9 . . ?
O1 C1 Nd1 61.4(5) . 2_656 ?
O1 C1 O2 120.0(9) . . ?
O1 C1 C2 119.6(9) . . ?
O2 C1 Nd1 58.9(5) . 2_656 ?
O2 C1 C2 120.4(9) . . ?
C2 C1 Nd1 175.4(8) . 2_656 ?
C1 C2 Fe1 123.9(7) . . ?
C3 C2 Fe1 69.1(6) . . ?
C3 C2 C1 127.7(9) . . ?
C3 C2 C6 107.9(9) . . ?
C6 C2 Fe1 70.5(6) . . ?
C6 C2 C1 124.3(9) . . ?
Fe1 C3 H3 125.0 . . ?
C2 C3 Fe1 70.1(6) . . ?
C2 C3 H3 125.4 . . ?
C2 C3 C4 109.2(9) . . ?
C4 C3 Fe1 71.1(6) . . ?
C4 C3 H3 125.4 . . ?
Fe1 C4 H4 127.1 . . ?
C3 C4 Fe1 68.3(6) . . ?
C3 C4 H4 126.2 . . ?
C3 C4 C5 107.6(9) . . ?
C5 C4 Fe1 70.0(6) . . ?
C5 C4 H4 126.2 . . ?
Fe1 C5 H5 126.7 . . ?
C4 C5 Fe1 69.5(6) . . ?
C4 C5 H5 125.9 . . ?
C4 C5 C6 108.2(9) . . ?
C6 C5 Fe1 69.5(6) . . ?
C6 C5 H5 125.9 . . ?
Fe1 C6 H6 126.8 . . ?
C2 C6 Fe1 68.5(6) . . ?
C2 C6 C5 107.2(10) . . ?
C2 C6 H6 126.4 . . ?
C5 C6 Fe1 69.8(6) . . ?
C5 C6 H6 126.4 . . ?
O3 C7 Nd1 61.0(5) . . ?
O3 C7 C8 121.3(9) . . ?
O4 C7 Nd1 59.4(5) . . ?
O4 C7 O3 119.7(9) . . ?
O4 C7 C8 118.9(9) . . ?
C8 C7 Nd1 173.2(7) . . ?
C7 C8 Fe1 123.9(7) . . ?
C9 C8 Fe1 70.2(6) . . ?
C9 C8 C7 126.3(10) . . ?
C9 C8 C12 108.4(9) . . ?
C12 C8 Fe1 69.5(6) . . ?
C12 C8 C7 125.3(9) . . ?
Fe1 C9 H9 126.7 . . ?
C8 C9 Fe1 69.4(6) . . ?
C8 C9 H9 125.6 . . ?
C8 C9 C10 108.9(9) . . ?
C10 C9 Fe1 69.9(6) . . ?
C10 C9 H9 125.6 . . ?
Fe1 C10 H10 126.5 . . ?
C9 C10 Fe1 69.4(6) . . ?
C9 C10 H10 125.9 . . ?
C9 C10 C11 108.1(9) . . ?
C11 C10 Fe1 69.8(6) . . ?
C11 C10 H10 125.9 . . ?
Fe1 C11 H11 127.4 . . ?
C10 C11 Fe1 68.9(6) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 Fe1 69.2(6) . . ?
C12 C11 C10 107.9(9) . . ?
C12 C11 H11 126.0 . . ?
Fe1 C12 H12 126.6 . . ?
C8 C12 Fe1 68.3(6) . . ?
C8 C12 H12 126.6 . . ?
C11 C12 Fe1 70.0(6) . . ?
C11 C12 C8 106.7(9) . . ?
C11 C12 H12 126.6 . . ?
O5 C13 Nd1 72.2(6) . 3_666 ?
O5 C13 O6 122.1(10) . . ?
O5 C13 C14 122.7(9) . . ?
O6 C13 Nd1 49.9(5) . 3_666 ?
O6 C13 C14 115.2(10) . . ?
C14 C13 Nd1 165.0(7) . 3_666 ?
C13 C14 Fe2 122.6(7) . . ?
C15 C14 Fe2 69.7(6) . . ?
C15 C14 C13 125.9(10) . . ?
C15 C14 C18 107.3(10) . . ?
C18 C14 Fe2 69.6(6) . . ?
C18 C14 C13 126.7(10) . . ?
Fe2 C15 H15 125.4 . . ?
C14 C15 Fe2 69.5(6) . . ?
C14 C15 H15 125.2 . . ?
C16 C15 Fe2 71.4(7) . . ?
C16 C15 C14 109.6(11) . . ?
C16 C15 H15 125.2 . . ?
Fe2 C16 H16 127.7 . . ?
C15 C16 Fe2 68.4(6) . . ?
C15 C16 H16 126.6 . . ?
C15 C16 C17 106.8(11) . . ?
C17 C16 Fe2 68.8(6) . . ?
C17 C16 H16 126.6 . . ?
Fe2 C17 H17 126.3 . . ?
C16 C17 Fe2 70.1(6) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 Fe2 69.3(6) . . ?
C18 C17 C16 108.4(11) . . ?
C18 C17 H17 125.8 . . ?
Fe2 C18 H18 126.1 . . ?
C14 C18 Fe2 69.0(6) . . ?
C14 C18 H18 126.0 . . ?
C17 C18 Fe2 70.5(6) . . ?
C17 C18 C14 107.9(10) . . ?
C17 C18 H18 126.0 . . ?
O7 C19 H19C 108.1 . . ?
O7 C19 H19D 108.1 . . ?
O7 C19 H19A 106.2 . . ?
O7 C19 H19B 106.2 . . ?
O7 C19 C20 116.7(15) . . ?
O7 C19 C20A 124.5(19) . . ?
H19C C19 H19D 107.3 . . ?
H19C C19 H19A 142.7 . . ?
H19C C19 H19B 49.7 . . ?
H19D C19 H19A 74.9 . . ?
H19D C19 H19B 143.7 . . ?
H19A C19 H19B 106.4 . . ?
C20 C19 H19C 108.1 . . ?
C20 C19 H19D 108.1 . . ?
C20 C19 H19A 41.2 . . ?
C20 C19 H19B 65.2 . . ?
C20 C19 C20A 117(2) . . ?
C20A C19 H19C 64.8 . . ?
C20A C19 H19D 42.7 . . ?
C20A C19 H19A 106.2 . . ?
C20A C19 H19B 106.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160131b
_database_code_depnum_ccdc_archive 'CCDC 1568759'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C80 H80 Eu4 Fe6 O32), H2 O'
_chemical_formula_sum            'C40 H42 Eu2 Fe3 O17'
_chemical_formula_weight         1266.20
_chemical_melting_point          ?
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.2587(8)
_cell_length_b                   10.3499(6)
_cell_length_c                   17.3086(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.5200(10)
_cell_angle_gamma                90
_cell_volume                     2016.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1876
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      70.6880
_cell_measurement_theta_min      3.9140
_shelx_estimated_absorpt_T_max   0.306
_shelx_estimated_absorpt_T_min   0.090
_exptl_absorpt_coefficient_mu    31.018
_exptl_absorpt_correction_T_max  0.3061
_exptl_absorpt_correction_T_min  0.0898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7128
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.851
_diffrn_reflns_theta_min         4.272
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2883
_reflns_number_total             3841
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.008
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.248
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3841
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.758
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C19-C1AA = C19A-C0AA
 1.55 with sigma of 0.02
 O7-H7A
 0.85 with sigma of 0.01
 O7-H7B
 0.85 with sigma of 0.01
 H8A-O8 = O8-H8B
 0.85 with sigma of 0.001
 H8A-H9A
 2.15 with sigma of 0.02
 C19-H7A
 1.950505 with sigma of 0.02
 Eu1-H7A
 3.014525 with sigma of 0.02
 C19A-H7B
 1.947431 with sigma of 0.02
 Eu1-H7B
 2.968954 with sigma of 0.02
 C19A-O7 \\sim O7-C19
 with sigma of 0.02
 C1AA-C19 \\sim C19A-C0AA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim C0AA \\sim C1AA \\sim C19 \\sim C19A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C19) = Uanis(C19A)
Uanis(C0AA) = Uanis(C1AA)
4. Others
 Sof(H7B)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C19A)=Sof(H19C)=
 Sof(H19D)=1-FVAR(1)
 Sof(H7A)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 FVAR(1)
5.a Free rotating group:
 O9(H9A)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C19A(H19C,H19D)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.e Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.56220(5) 0.47110(5) 0.61836(3) 0.0178(2) Uani 1 1 d D . . . .
Fe1 Fe 0.49177(14) 0.22502(14) 0.90116(9) 0.0201(4) Uani 1 1 d . . . . .
Fe2 Fe 0.5000 0.0000 0.5000 0.0213(5) Uani 1 2 d S T P . .
O1 O 0.7168(7) 0.4849(7) 0.8626(5) 0.0271(17) Uani 1 1 d . . . . .
O2 O 0.7830(6) 0.3915(7) 0.9686(4) 0.0256(17) Uani 1 1 d . . . . .
O3 O 0.4360(7) 0.3349(8) 0.7033(4) 0.0299(18) Uani 1 1 d . . . . .
O4 O 0.6252(7) 0.2835(8) 0.6932(5) 0.036(2) Uani 1 1 d . . . . .
O5 O 0.4571(7) 0.3586(7) 0.5214(5) 0.0304(18) Uani 1 1 d . . . . .
O6 O 0.3846(7) 0.3108(8) 0.4074(5) 0.038(2) Uani 1 1 d . . . . .
O7 O 0.5820(8) 0.5728(9) 0.7443(5) 0.040(2) Uani 1 1 d D U . . .
H7A H 0.61(4) 0.538(16) 0.785(7) 0.059 Uiso 0.389(19) 1 d DR . . A 1
H7B H 0.60(2) 0.530(5) 0.784(4) 0.059 Uiso 0.611(19) 1 d DR . . A 2
O8 O 0.3674(7) 0.5818(9) 0.6183(5) 0.035(2) Uani 1 1 d D . . . .
H8A H 0.3077 0.5648 0.6445 0.052 Uiso 1 1 d DGR . . . .
H8B H 0.3303 0.6003 0.5827 0.052 Uiso 1 1 d DGR . . . .
C0AA C 0.449(2) 0.758(3) 0.7675(15) 0.065(4) Uani 0.611(19) 1 d D U . A 2
H0AA H 0.4013 0.7015 0.7360 0.097 Uiso 0.611(19) 1 calc GR . . A 2
H0AB H 0.4433 0.8447 0.7477 0.097 Uiso 0.611(19) 1 calc GR . . A 2
H0AC H 0.4207 0.7562 0.8196 0.097 Uiso 0.611(19) 1 calc GR . . A 2
C1 C 0.6977(10) 0.4224(9) 0.9235(6) 0.020(2) Uani 1 1 d . U . . .
C1AA C 0.660(3) 0.781(4) 0.772(2) 0.065(4) Uani 0.389(19) 1 d D U . A 1
H1AA H 0.7076 0.7645 0.7271 0.097 Uiso 0.389(19) 1 calc GR . . A 1
H1AB H 0.7013 0.7531 0.8173 0.097 Uiso 0.389(19) 1 calc GR . . A 1
H1AC H 0.6441 0.8722 0.7752 0.097 Uiso 0.389(19) 1 calc GR . . A 1
C2 C 0.5756(10) 0.3855(11) 0.9441(6) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.5424(10) 0.2989(11) 1.0062(6) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.5944 0.2604 1.0413 0.032 Uiso 1 1 calc R . . . .
C4 C 0.4199(10) 0.2833(13) 1.0043(7) 0.034(3) Uani 1 1 d . . . . .
H4 H 0.3760 0.2325 1.0380 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3726(10) 0.3580(10) 0.9423(7) 0.029(3) Uani 1 1 d . . . . .
H5 H 0.2928 0.3651 0.9286 0.035 Uiso 1 1 calc R . . . .
C6 C 0.4686(10) 0.4196(10) 0.9049(7) 0.027(2) Uani 1 1 d . . . . .
H6 H 0.4626 0.4733 0.8619 0.032 Uiso 1 1 calc R . . . .
C7 C 0.5258(10) 0.2719(10) 0.7266(6) 0.022(2) Uani 1 1 d . . . . .
C8 C 0.5106(10) 0.1735(10) 0.7895(6) 0.027(2) Uani 1 1 d . . . . .
C9 C 0.4028(10) 0.1235(10) 0.8175(7) 0.028(2) Uani 1 1 d . . . . .
H9 H 0.3272 0.1405 0.7979 0.034 Uiso 1 1 calc R . . . .
C10 C 0.4315(10) 0.0421(11) 0.8814(7) 0.028(3) Uani 1 1 d . . . . .
H10 H 0.3782 -0.0029 0.9121 0.034 Uiso 1 1 calc R . . . .
C11 C 0.5598(11) 0.0430(10) 0.8894(7) 0.030(3) Uani 1 1 d . . . . .
H11 H 0.6032 -0.0030 0.9261 0.035 Uiso 1 1 calc R . . . .
C12 C 0.6077(10) 0.1237(11) 0.8332(7) 0.030(3) Uani 1 1 d . . . . .
H12 H 0.6877 0.1415 0.8258 0.036 Uiso 1 1 calc R . . . .
C13 C 0.4104(9) 0.2789(9) 0.4755(6) 0.021(2) Uani 1 1 d . . . . .
C14 C 0.3790(9) 0.1472(10) 0.4997(6) 0.024(2) Uani 1 1 d . . . . .
C15 C 0.3898(10) 0.0900(12) 0.5742(7) 0.032(3) Uani 1 1 d . . . . .
H15 H 0.4136 0.1322 0.6192 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3584(11) -0.0410(12) 0.5682(8) 0.040(3) Uani 1 1 d . . . . .
H16 H 0.3563 -0.0992 0.6091 0.048 Uiso 1 1 calc R . . . .
C17 C 0.3304(10) -0.0704(12) 0.4903(9) 0.043(4) Uani 1 1 d . . . . .
H17 H 0.3077 -0.1505 0.4709 0.052 Uiso 1 1 calc R . . . .
C18 C 0.3437(10) 0.0460(10) 0.4474(8) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.3316 0.0551 0.3944 0.039 Uiso 1 1 calc R . . . .
C19 C 0.541(3) 0.707(2) 0.764(3) 0.058(3) Uani 0.389(19) 1 d D U . A 1
H19A H 0.4975 0.7080 0.8122 0.070 Uiso 0.389(19) 1 calc R . . A 1
H19B H 0.4912 0.7428 0.7233 0.070 Uiso 0.389(19) 1 calc R . . A 1
C19A C 0.580(2) 0.713(2) 0.766(2) 0.058(3) Uani 0.611(19) 1 d D U . A 2
H19C H 0.6235 0.7635 0.7284 0.070 Uiso 0.611(19) 1 calc R . . A 2
H19D H 0.6162 0.7256 0.8162 0.070 Uiso 0.611(19) 1 calc R . . A 2
O9 O 0.2500 0.4794(14) 0.7500 0.041(3) Uani 1 2 d S T P . .
H9A H 0.3075 0.4299 0.7387 0.061 Uiso 1 1 d DG . . . .


_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
Eu1 O1 2.511(8) 2_656 ?
Eu1 O2 2.456(8) 2_656 ?
Eu1 O3 2.491(8) . ?
Eu1 O4 2.436(8) . ?
Eu1 O5 2.353(7) . ?
Eu1 O5 3.000(8) 3_666 ?
Eu1 O6 2.379(8) 3_666 ?
Eu1 O7 2.430(8) . ?
Eu1 O8 2.475(8) . ?
Eu1 C1 2.850(11) 2_656 ?
Eu1 C7 2.818(10) . ?
Eu1 C13 3.073(10) 3_666 ?
Fe1 C2 2.047(11) . ?
Fe1 C3 2.049(11) . ?
Fe1 C4 2.058(12) . ?
Fe1 C5 2.054(11) . ?
Fe1 C6 2.032(11) . ?
Fe1 C8 2.018(10) . ?
Fe1 C9 2.044(11) . ?
Fe1 C10 2.039(11) . ?
Fe1 C11 2.044(11) . ?
Fe1 C12 2.052(11) . ?
Fe2 C14 2.044(10) 3_656 ?
Fe2 C14 2.044(10) . ?
Fe2 C15 2.021(12) 3_656 ?
Fe2 C15 2.021(12) . ?
Fe2 C16 2.037(12) . ?
Fe2 C16 2.037(12) 3_656 ?
Fe2 C17 2.049(11) . ?
Fe2 C17 2.049(11) 3_656 ?
Fe2 C18 2.031(11) . ?
Fe2 C18 2.031(11) 3_656 ?
O1 Eu1 2.511(8) 2_656 ?
O1 C1 1.257(13) . ?
O2 Eu1 2.456(8) 2_656 ?
O2 C1 1.273(12) . ?
O3 C7 1.265(12) . ?
O4 C7 1.270(13) . ?
O5 Eu1 3.000(8) 3_666 ?
O5 C13 1.258(12) . ?
O6 Eu1 2.379(8) 3_666 ?
O6 C13 1.256(13) . ?
O7 H7A 0.851(10) . ?
O7 H7B 0.852(10) . ?
O7 C19 1.50(2) . ?
O7 C19A 1.501(19) . ?
O8 H8A 0.8323 . ?
O8 H8B 0.7648 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA C19A 1.544(15) . ?
C1 Eu1 2.850(11) 2_656 ?
C1 C2 1.474(15) . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C1AA C19 1.548(16) . ?
C2 C3 1.451(14) . ?
C2 C6 1.422(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.423(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.416(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.502(14) . ?
C8 C9 1.410(15) . ?
C8 C12 1.420(16) . ?
C9 H9 0.9300 . ?
C9 C10 1.426(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.450(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(16) . ?
C12 H12 0.9300 . ?
C13 Eu1 3.073(10) 3_666 ?
C13 C14 1.469(14) . ?
C14 C15 1.423(16) . ?
C14 C18 1.438(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.404(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.42(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.425(18) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
O9 H9A 0.8496 . ?

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 Eu1 O5 97.9(2) 2_656 3_666 ?
O1 Eu1 C1 26.2(3) 2_656 2_656 ?
O1 Eu1 C7 96.0(3) 2_656 . ?
O1 Eu1 C13 85.3(3) 2_656 3_666 ?
O2 Eu1 O1 52.5(2) 2_656 2_656 ?
O2 Eu1 O3 125.7(3) 2_656 . ?
O2 Eu1 O5 75.5(2) 2_656 3_666 ?
O2 Eu1 O8 142.1(2) 2_656 . ?
O2 Eu1 C1 26.4(3) 2_656 2_656 ?
O2 Eu1 C7 105.7(3) 2_656 . ?
O2 Eu1 C13 83.3(3) 2_656 3_666 ?
O3 Eu1 O1 121.6(2) . 2_656 ?
O3 Eu1 O5 140.5(2) . 3_666 ?
O3 Eu1 C1 126.7(3) . 2_656 ?
O3 Eu1 C7 26.7(3) . . ?
O3 Eu1 C13 148.1(3) . 3_666 ?
O4 Eu1 O1 72.1(3) . 2_656 ?
O4 Eu1 O2 81.6(3) . 2_656 ?
O4 Eu1 O3 53.1(3) . . ?
O4 Eu1 O5 156.3(3) . 3_666 ?
O4 Eu1 O8 128.5(3) . . ?
O4 Eu1 C1 73.9(3) . 2_656 ?
O4 Eu1 C7 26.7(3) . . ?
O4 Eu1 C13 157.3(3) . 3_666 ?
O5 Eu1 O1 127.8(3) . 2_656 ?
O5 Eu1 O2 75.6(3) . 2_656 ?
O5 Eu1 O3 81.7(3) . . ?
O5 Eu1 O4 97.3(3) . . ?
O5 Eu1 O5 71.5(3) . 3_666 ?
O5 Eu1 O6 117.5(3) . 3_666 ?
O5 Eu1 O7 153.6(3) . . ?
O5 Eu1 O8 77.8(3) . . ?
O5 Eu1 C1 101.7(3) . 2_656 ?
O5 Eu1 C7 92.1(3) . . ?
O5 Eu1 C13 95.3(3) . 3_666 ?
O5 Eu1 C13 23.9(2) 3_666 3_666 ?
O6 Eu1 O1 73.7(3) 3_666 2_656 ?
O6 Eu1 O2 91.3(3) 3_666 2_656 ?
O6 Eu1 O3 142.5(3) 3_666 . ?
O6 Eu1 O4 141.6(3) 3_666 . ?
O6 Eu1 O5 46.2(2) 3_666 3_666 ?
O6 Eu1 O7 74.7(3) 3_666 . ?
O6 Eu1 O8 77.6(3) 3_666 . ?
O6 Eu1 C1 83.1(3) 3_666 2_656 ?
O6 Eu1 C7 149.0(3) 3_666 . ?
O6 Eu1 C13 22.3(3) 3_666 3_666 ?
O7 Eu1 O1 77.0(3) . 2_656 ?
O7 Eu1 O2 129.5(3) . 2_656 ?
O7 Eu1 O3 76.3(3) . . ?
O7 Eu1 O4 81.0(3) . . ?
O7 Eu1 O5 118.3(3) . 3_666 ?
O7 Eu1 O8 82.8(3) . . ?
O7 Eu1 C1 103.0(3) . 2_656 ?
O7 Eu1 C7 74.5(3) . . ?
O7 Eu1 C13 95.8(3) . 3_666 ?
O8 Eu1 O1 148.3(3) . 2_656 ?
O8 Eu1 O3 75.6(3) . . ?
O8 Eu1 O5 70.7(2) . 3_666 ?
O8 Eu1 C1 157.6(3) . 2_656 ?
O8 Eu1 C7 101.8(3) . . ?
O8 Eu1 C13 72.7(3) . 3_666 ?
C1 Eu1 O5 87.8(2) 2_656 3_666 ?
C1 Eu1 C13 85.1(3) 2_656 3_666 ?
C7 Eu1 O5 163.0(3) . 3_666 ?
C7 Eu1 C1 100.6(3) . 2_656 ?
C7 Eu1 C13 169.6(3) . 3_666 ?
C2 Fe1 C3 41.5(4) . . ?
C2 Fe1 C4 68.3(5) . . ?
C2 Fe1 C5 68.3(5) . . ?
C2 Fe1 C12 109.2(5) . . ?
C3 Fe1 C4 39.5(4) . . ?
C3 Fe1 C5 67.7(5) . . ?
C3 Fe1 C12 121.7(5) . . ?
C5 Fe1 C4 40.5(5) . . ?
C6 Fe1 C2 40.8(4) . . ?
C6 Fe1 C3 68.7(5) . . ?
C6 Fe1 C4 68.3(5) . . ?
C6 Fe1 C5 40.5(4) . . ?
C6 Fe1 C9 118.0(5) . . ?
C6 Fe1 C10 152.0(5) . . ?
C6 Fe1 C11 164.8(5) . . ?
C6 Fe1 C12 127.4(5) . . ?
C8 Fe1 C2 120.7(5) . . ?
C8 Fe1 C3 156.6(5) . . ?
C8 Fe1 C4 162.6(5) . . ?
C8 Fe1 C5 125.7(5) . . ?
C8 Fe1 C6 107.9(5) . . ?
C8 Fe1 C9 40.6(4) . . ?
C8 Fe1 C10 68.4(5) . . ?
C8 Fe1 C11 67.6(4) . . ?
C8 Fe1 C12 40.8(4) . . ?
C9 Fe1 C2 153.6(4) . . ?
C9 Fe1 C3 162.1(4) . . ?
C9 Fe1 C4 124.8(5) . . ?
C9 Fe1 C5 105.8(5) . . ?
C9 Fe1 C12 69.0(5) . . ?
C10 Fe1 C2 165.0(5) . . ?
C10 Fe1 C3 125.8(4) . . ?
C10 Fe1 C4 106.5(5) . . ?
C10 Fe1 C5 117.6(5) . . ?
C10 Fe1 C9 40.9(4) . . ?
C10 Fe1 C11 41.6(5) . . ?
C10 Fe1 C12 69.0(5) . . ?
C11 Fe1 C2 127.8(5) . . ?
C11 Fe1 C3 109.3(5) . . ?
C11 Fe1 C4 120.5(5) . . ?
C11 Fe1 C5 154.0(5) . . ?
C11 Fe1 C9 68.7(5) . . ?
C11 Fe1 C12 39.8(5) . . ?
C12 Fe1 C4 154.7(5) . . ?
C12 Fe1 C5 164.1(5) . . ?
C14 Fe2 C14 180.0 3_656 . ?
C14 Fe2 C17 69.2(5) 3_656 3_656 ?
C14 Fe2 C17 110.8(5) . 3_656 ?
C14 Fe2 C17 110.8(5) 3_656 . ?
C14 Fe2 C17 69.2(5) . . ?
C15 Fe2 C14 139.0(4) 3_656 . ?
C15 Fe2 C14 41.0(4) . . ?
C15 Fe2 C14 139.0(4) . 3_656 ?
C15 Fe2 C14 41.0(4) 3_656 3_656 ?
C15 Fe2 C15 180.0 . 3_656 ?
C15 Fe2 C16 139.5(5) . 3_656 ?
C15 Fe2 C16 139.5(5) 3_656 . ?
C15 Fe2 C16 40.5(5) 3_656 3_656 ?
C15 Fe2 C16 40.5(5) . . ?
C15 Fe2 C17 68.8(5) . . ?
C15 Fe2 C17 68.8(5) 3_656 3_656 ?
C15 Fe2 C17 111.2(5) 3_656 . ?
C15 Fe2 C17 111.2(5) . 3_656 ?
C15 Fe2 C18 69.1(5) 3_656 3_656 ?
C15 Fe2 C18 110.9(5) 3_656 . ?
C15 Fe2 C18 69.1(5) . . ?
C15 Fe2 C18 110.9(5) . 3_656 ?
C16 Fe2 C14 68.4(5) . . ?
C16 Fe2 C14 111.6(5) 3_656 . ?
C16 Fe2 C14 68.4(5) 3_656 3_656 ?
C16 Fe2 C14 111.6(5) . 3_656 ?
C16 Fe2 C16 180.0(7) . 3_656 ?
C16 Fe2 C17 139.5(6) . 3_656 ?
C16 Fe2 C17 40.5(6) 3_656 3_656 ?
C16 Fe2 C17 40.5(6) . . ?
C16 Fe2 C17 139.5(6) 3_656 . ?
C17 Fe2 C17 180.0 3_656 . ?
C18 Fe2 C14 41.3(4) 3_656 3_656 ?
C18 Fe2 C14 41.3(4) . . ?
C18 Fe2 C14 138.7(4) . 3_656 ?
C18 Fe2 C14 138.7(4) 3_656 . ?
C18 Fe2 C16 111.7(6) 3_656 . ?
C18 Fe2 C16 68.3(6) 3_656 3_656 ?
C18 Fe2 C16 68.3(6) . . ?
C18 Fe2 C16 111.7(6) . 3_656 ?
C18 Fe2 C17 40.9(5) 3_656 3_656 ?
C18 Fe2 C17 139.1(5) 3_656 . ?
C18 Fe2 C17 40.9(5) . . ?
C18 Fe2 C17 139.1(5) . 3_656 ?
C18 Fe2 C18 180.0(7) . 3_656 ?
C1 O1 Eu1 92.1(6) . 2_656 ?
C1 O2 Eu1 94.3(6) . 2_656 ?
C7 O3 Eu1 91.2(6) . . ?
C7 O4 Eu1 93.6(6) . . ?
Eu1 O5 Eu1 108.5(3) . 3_666 ?
C13 O5 Eu1 168.6(7) . . ?
C13 O5 Eu1 81.3(6) . 3_666 ?
C13 O6 Eu1 111.7(7) . 3_666 ?
Eu1 O7 H7A 126(2) . . ?
Eu1 O7 H7B 121(2) . . ?
C19 O7 Eu1 125.3(19) . . ?
C19 O7 H7A 109(2) . . ?
C19A O7 Eu1 129.8(15) . . ?
C19A O7 H7B 108(2) . . ?
Eu1 O8 H8A 128.4 . . ?
Eu1 O8 H8B 126.4 . . ?
H8A O8 H8B 93.1 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C19A C0AA H0AA 109.5 . . ?
C19A C0AA H0AB 109.5 . . ?
C19A C0AA H0AC 109.5 . . ?
O1 C1 Eu1 61.7(6) . 2_656 ?
O1 C1 O2 120.6(10) . . ?
O1 C1 C2 120.2(10) . . ?
O2 C1 Eu1 59.2(5) . 2_656 ?
O2 C1 C2 119.1(9) . . ?
C2 C1 Eu1 175.2(7) . 2_656 ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C19 C1AA H1AA 109.5 . . ?
C19 C1AA H1AB 109.5 . . ?
C19 C1AA H1AC 109.5 . . ?
C1 C2 Fe1 123.4(8) . . ?
C3 C2 Fe1 69.3(6) . . ?
C3 C2 C1 125.9(10) . . ?
C6 C2 Fe1 69.0(6) . . ?
C6 C2 C1 127.5(10) . . ?
C6 C2 C3 106.5(10) . . ?
Fe1 C3 H3 126.0 . . ?
C2 C3 Fe1 69.2(6) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 Fe1 70.6(7) . . ?
C4 C3 C2 108.5(11) . . ?
C4 C3 H3 125.8 . . ?
Fe1 C4 H4 126.4 . . ?
C3 C4 Fe1 69.9(7) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.6(11) . . ?
C5 C4 Fe1 69.6(7) . . ?
C5 C4 H4 125.7 . . ?
Fe1 C5 H5 126.7 . . ?
C4 C5 Fe1 69.9(6) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 Fe1 68.9(6) . . ?
C6 C5 C4 107.9(10) . . ?
C6 C5 H5 126.0 . . ?
Fe1 C6 H6 125.1 . . ?
C2 C6 Fe1 70.2(6) . . ?
C2 C6 H6 125.8 . . ?
C5 C6 Fe1 70.6(6) . . ?
C5 C6 C2 108.5(10) . . ?
C5 C6 H6 125.8 . . ?
O3 C7 Eu1 62.1(6) . . ?
O3 C7 O4 120.8(9) . . ?
O3 C7 C8 119.0(10) . . ?
O4 C7 Eu1 59.6(5) . . ?
O4 C7 C8 120.0(9) . . ?
C8 C7 Eu1 175.0(7) . . ?
C7 C8 Fe1 122.0(7) . . ?
C9 C8 Fe1 70.7(6) . . ?
C9 C8 C7 127.0(10) . . ?
C9 C8 C12 110.1(10) . . ?
C12 C8 Fe1 70.9(6) . . ?
C12 C8 C7 122.7(11) . . ?
Fe1 C9 H9 127.0 . . ?
C8 C9 Fe1 68.7(6) . . ?
C8 C9 H9 126.5 . . ?
C8 C9 C10 107.1(10) . . ?
C10 C9 Fe1 69.4(6) . . ?
C10 C9 H9 126.5 . . ?
Fe1 C10 H10 125.8 . . ?
C9 C10 Fe1 69.8(6) . . ?
C9 C10 H10 126.6 . . ?
C9 C10 C11 106.8(10) . . ?
C11 C10 Fe1 69.4(6) . . ?
C11 C10 H10 126.6 . . ?
Fe1 C11 H11 126.8 . . ?
C10 C11 Fe1 69.0(6) . . ?
C10 C11 H11 125.4 . . ?
C12 C11 Fe1 70.4(6) . . ?
C12 C11 C10 109.2(10) . . ?
C12 C11 H11 125.4 . . ?
Fe1 C12 H12 126.9 . . ?
C8 C12 Fe1 68.3(6) . . ?
C8 C12 H12 126.6 . . ?
C11 C12 Fe1 69.8(6) . . ?
C11 C12 C8 106.8(10) . . ?
C11 C12 H12 126.6 . . ?
O5 C13 Eu1 74.8(6) . 3_666 ?
O5 C13 C14 121.9(10) . . ?
O6 C13 Eu1 46.0(5) . 3_666 ?
O6 C13 O5 120.8(10) . . ?
O6 C13 C14 117.2(10) . . ?
C14 C13 Eu1 163.2(8) . 3_666 ?
C13 C14 Fe2 122.0(7) . . ?
C15 C14 Fe2 68.7(6) . . ?
C15 C14 C13 128.7(10) . . ?
C15 C14 C18 106.8(10) . . ?
C18 C14 Fe2 68.8(6) . . ?
C18 C14 C13 124.1(11) . . ?
Fe2 C15 H15 125.1 . . ?
C14 C15 Fe2 70.4(6) . . ?
C14 C15 H15 125.8 . . ?
C16 C15 Fe2 70.4(7) . . ?
C16 C15 C14 108.4(11) . . ?
C16 C15 H15 125.8 . . ?
Fe2 C16 H16 126.9 . . ?
C15 C16 Fe2 69.1(7) . . ?
C15 C16 H16 125.3 . . ?
C15 C16 C17 109.4(11) . . ?
C17 C16 Fe2 70.2(7) . . ?
C17 C16 H16 125.3 . . ?
Fe2 C17 H17 126.9 . . ?
C16 C17 Fe2 69.3(7) . . ?
C16 C17 H17 126.5 . . ?
C16 C17 C18 107.0(11) . . ?
C18 C17 Fe2 68.9(6) . . ?
C18 C17 H17 126.5 . . ?
Fe2 C18 H18 125.7 . . ?
C14 C18 Fe2 69.8(6) . . ?
C14 C18 H18 125.8 . . ?
C17 C18 Fe2 70.2(7) . . ?
C17 C18 C14 108.4(12) . . ?
C17 C18 H18 125.8 . . ?
O7 C19 C1AA 102(2) . . ?
O7 C19 H19A 111.3 . . ?
O7 C19 H19B 111.3 . . ?
C1AA C19 H19A 111.3 . . ?
C1AA C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
O7 C19A C0AA 108.4(18) . . ?
O7 C19A H19C 110.0 . . ?
O7 C19A H19D 110.0 . . ?
C0AA C19A H19C 110.0 . . ?
C0AA C19A H19D 110.0 . . ?
H19C C19A H19D 108.4 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150928d
_database_code_depnum_ccdc_archive 'CCDC 1568760'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C80 H80 Fe6 Gd4 O32), H2 O'
_chemical_formula_sum            'C40 H42 Fe3 Gd2 O17'
_chemical_formula_weight         1276.78
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.2515(11)
_cell_length_b                   10.3397(9)
_cell_length_c                   17.2510(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.6120(10)
_cell_angle_gamma                90
_cell_volume                     2006.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2737
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.739
_cell_measurement_theta_min      2.917
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.406
_exptl_absorpt_coefficient_mu    4.396
_exptl_absorpt_correction_T_max  0.6931
_exptl_absorpt_correction_T_min  0.4062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_unetI/netI     0.1317
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12347
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         2.917
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3125
_reflns_number_total             4944
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.116
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4944
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      0.880
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1660
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C19A-C20A = C19-C20
 1.55 with sigma of 0.02
 O7-H7B
 0.85 with sigma of 0.01
 O7-H7A
 0.85 with sigma of 0.01
 H9A-H9A_$1
 1.44 with sigma of 0.01
 C19-H7B
 1.97104 with sigma of 0.02
 Gd1-H7B
 3.072294 with sigma of 0.02
 C19A-H7A
 1.948263 with sigma of 0.02
 Gd1-H7A
 2.942165 with sigma of 0.02
 C19-O7 \\sim O7-C19A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim C19 \\sim C20 \\sim C19A \\sim C20A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C19) = Uanis(C19A)
4. Others
 Sof(H7B)=Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C19)=Sof(H19C)=Sof(H19D)=
 1-FVAR(1)
 Sof(H7A)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C19A)=Sof(H19A)=
 Sof(H19B)=FVAR(1)
5.a Free rotating group:
 O9(H9A)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C19A(H19A,H19B), C19(H19C,H19D)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.e Idealised Me refined as rotating group:
 C20A(H20A,H20B,H20C), C20(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.43750(3) 0.47085(4) 0.38148(2) 0.02204(15) Uani 1 1 d D . . . .
Fe1 Fe 0.50777(10) 0.22471(12) 0.09869(7) 0.0238(3) Uani 1 1 d . . . . .
Fe2 Fe 0.5000 0.0000 0.5000 0.0255(4) Uani 1 2 d S T P . .
O1 O 0.2839(5) 0.4864(6) 0.1379(4) 0.0307(14) Uani 1 1 d . . . . .
O2 O 0.2152(5) 0.3903(6) 0.0323(3) 0.0265(13) Uani 1 1 d . . . . .
O3 O 0.3762(5) 0.2857(6) 0.3059(4) 0.0368(16) Uani 1 1 d . . . . .
O4 O 0.5639(5) 0.3379(7) 0.2968(3) 0.0359(16) Uani 1 1 d . . . . .
O5 O 0.5429(5) 0.3576(7) 0.4778(4) 0.0389(16) Uani 1 1 d . . . . .
O6 O 0.6129(6) 0.3116(7) 0.5929(4) 0.0432(17) Uani 1 1 d . . . . .
O7 O 0.4204(6) 0.5725(7) 0.2554(4) 0.0438(17) Uani 1 1 d D U . . .
H7B H 0.388(18) 0.549(8) 0.213(4) 0.066 Uiso 0.418(17) 1 d DR . . A 2
H7A H 0.404(17) 0.526(3) 0.216(2) 0.066 Uiso 0.582(17) 1 d DR . . A 1
O8 O 0.6300(5) 0.5833(7) 0.3822(3) 0.0329(15) Uani 1 1 d . . . . .
H8A H 0.6850 0.5395 0.3557 0.049 Uiso 1 1 d GR . . . .
H8B H 0.6584 0.5938 0.4306 0.049 Uiso 1 1 d GR . . . .
C20A C 0.518(2) 0.800(2) 0.2481(14) 0.082(4) Uani 0.582(17) 1 d D U . A 1
H20A H 0.5868 0.7693 0.2219 0.123 Uiso 0.582(17) 1 calc GR . . A 1
H20B H 0.5327 0.8021 0.3030 0.123 Uiso 0.582(17) 1 calc GR . . A 1
H20C H 0.4992 0.8862 0.2303 0.123 Uiso 0.582(17) 1 calc GR . . A 1
C1 C 0.3035(7) 0.4227(9) 0.0764(4) 0.0244(18) Uani 1 1 d . . . . .
C20 C 0.333(3) 0.793(3) 0.2321(19) 0.080(5) Uani 0.418(17) 1 d D U . A -1
H20D H 0.2917 0.7582 0.1878 0.121 Uiso 0.418(17) 1 calc GR . . A -1
H20E H 0.3506 0.8826 0.2232 0.121 Uiso 0.418(17) 1 calc GR . . A -1
H20F H 0.2840 0.7851 0.2771 0.121 Uiso 0.418(17) 1 calc GR . . A -1
C2 C 0.4234(7) 0.3849(9) 0.0556(5) 0.0244(18) Uani 1 1 d . . . . .
C19A C 0.413(2) 0.7113(17) 0.2307(16) 0.075(3) Uani 0.582(17) 1 d D U . A 1
H19A H 0.3434 0.7486 0.2547 0.090 Uiso 0.582(17) 1 calc R . . A 1
H19B H 0.3993 0.7127 0.1751 0.090 Uiso 0.582(17) 1 calc R . . A 1
C3 C 0.4563(8) 0.2989(10) -0.0045(5) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.4036 0.2587 -0.0387 0.039 Uiso 1 1 calc R . . . .
C4 C 0.5798(8) 0.2835(10) -0.0047(5) 0.037(2) Uani 1 1 d . . . . .
H4 H 0.6236 0.2336 -0.0389 0.044 Uiso 1 1 calc R . . . .
C5 C 0.6258(7) 0.3599(9) 0.0584(5) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.7056 0.3683 0.0722 0.037 Uiso 1 1 calc R . . . .
C6 C 0.5311(7) 0.4190(9) 0.0953(5) 0.0243(18) Uani 1 1 d . . . . .
H6 H 0.5367 0.4720 0.1387 0.029 Uiso 1 1 calc R . . . .
C7 C 0.4746(7) 0.2701(9) 0.2734(5) 0.0258(18) Uani 1 1 d . . . . .
C8 C 0.4883(7) 0.1754(9) 0.2114(4) 0.0242(18) Uani 1 1 d . . . . .
C9 C 0.3926(7) 0.1229(9) 0.1658(5) 0.0277(19) Uani 1 1 d . . . . .
H9 H 0.3123 0.1402 0.1725 0.033 Uiso 1 1 calc R . . . .
C10 C 0.4408(8) 0.0409(9) 0.1094(5) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.3978 -0.0053 0.0723 0.038 Uiso 1 1 calc R . . . .
C11 C 0.5670(8) 0.0408(9) 0.1188(5) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.6206 -0.0053 0.0889 0.041 Uiso 1 1 calc R . . . .
C12 C 0.5963(7) 0.1242(9) 0.1825(5) 0.029(2) Uani 1 1 d . . . . .
H12 H 0.6723 0.1417 0.2014 0.035 Uiso 1 1 calc R . . . .
C13 C 0.5902(7) 0.2797(9) 0.5241(5) 0.0258(18) Uani 1 1 d . . . . .
C14 C 0.6205(7) 0.1470(9) 0.5004(5) 0.0275(19) Uani 1 1 d . . . . .
C15 C 0.6136(8) 0.0896(9) 0.4261(5) 0.032(2) Uani 1 1 d . . . . .
H15 H 0.5928 0.1327 0.3807 0.039 Uiso 1 1 calc R . . . .
C16 C 0.6427(9) -0.0420(10) 0.4311(7) 0.044(3) Uani 1 1 d . . . . .
H16 H 0.6433 -0.1009 0.3904 0.052 Uiso 1 1 calc R . . . .
C17 C 0.6713(7) -0.0691(11) 0.5099(7) 0.043(3) Uani 1 1 d . . . . .
H17 H 0.6956 -0.1485 0.5298 0.051 Uiso 1 1 calc R . . . .
C18 C 0.6562(7) 0.0472(8) 0.5529(6) 0.032(2) Uani 1 1 d . . . . .
H18 H 0.6675 0.0565 0.6061 0.038 Uiso 1 1 calc R . . . .
C19 C 0.454(3) 0.715(2) 0.246(2) 0.075(3) Uani 0.418(17) 1 d D U . A -1
H19C H 0.5064 0.7258 0.2018 0.090 Uiso 0.418(17) 1 calc R . . A -1
H19D H 0.4951 0.7463 0.2919 0.090 Uiso 0.418(17) 1 calc R . . A -1
O9 O 0.7500 0.4816(9) 0.2500 0.041(2) Uani 1 2 d S T P . .
H9A H 0.6861 0.4378 0.2479 0.062 Uiso 1 1 d DG . . . .


_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
Gd1 O1 2.515(6) 2 ?
Gd1 O2 2.431(6) 2 ?
Gd1 O3 2.413(6) . ?
Gd1 O4 2.468(6) . ?
Gd1 O5 2.345(6) . ?
Gd1 O6 2.363(7) 3_666 ?
Gd1 O7 2.422(6) . ?
Gd1 O8 2.458(6) . ?
Gd1 C1 2.858(8) 2 ?
Gd1 C7 2.823(9) . ?
Fe1 C2 2.045(9) . ?
Fe1 C3 2.018(9) . ?
Fe1 C4 2.058(9) . ?
Fe1 C5 2.055(9) . ?
Fe1 C6 2.027(9) . ?
Fe1 C8 2.024(8) . ?
Fe1 C9 2.039(9) . ?
Fe1 C10 2.053(9) . ?
Fe1 C11 2.043(9) . ?
Fe1 C12 2.032(8) . ?
Fe2 C14 2.036(8) . ?
Fe2 C14 2.036(8) 3_656 ?
Fe2 C15 2.037(9) . ?
Fe2 C15 2.037(9) 3_656 ?
Fe2 C16 2.054(10) 3_656 ?
Fe2 C16 2.054(10) . ?
Fe2 C17 2.061(9) . ?
Fe2 C17 2.061(9) 3_656 ?
Fe2 C18 2.031(8) 3_656 ?
Fe2 C18 2.031(8) . ?
O1 Gd1 2.515(6) 2 ?
O1 C1 1.270(10) . ?
O2 Gd1 2.431(6) 2 ?
O2 C1 1.289(9) . ?
O3 C7 1.256(10) . ?
O4 C7 1.287(10) . ?
O5 C13 1.249(10) . ?
O6 Gd1 2.363(7) 3_666 ?
O6 C13 1.256(10) . ?
O7 H7B 0.853(10) . ?
O7 H7A 0.852(10) . ?
O7 C19A 1.498(18) . ?
O7 C19 1.53(2) . ?
O8 H8A 0.8963 . ?
O8 H8B 0.8969 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C20A C19A 1.521(17) . ?
C20A C19 1.14(3) . ?
C1 Gd1 2.858(8) 2 ?
C1 C2 1.454(11) . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
C20 C19A 1.24(4) . ?
C20 C19 1.600(19) . ?
C2 C3 1.417(12) . ?
C2 C6 1.429(11) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A C19 0.53(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.436(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.460(11) . ?
C8 C9 1.433(11) . ?
C8 C12 1.420(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.404(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.427(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.432(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.472(12) . ?
C14 C15 1.414(12) . ?
C14 C18 1.428(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.421(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.424(14) . ?
C18 H18 0.9300 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
O9 H9A 0.8500 . ?

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 Gd1 C1 26.4(2) 2 2 ?
O1 Gd1 C7 96.4(2) 2 . ?
O2 Gd1 O1 53.00(18) 2 2 ?
O2 Gd1 O4 125.9(2) 2 . ?
O2 Gd1 O8 141.93(18) 2 . ?
O2 Gd1 C1 26.7(2) 2 2 ?
O2 Gd1 C7 105.2(2) 2 . ?
O3 Gd1 O1 72.6(2) . 2 ?
O3 Gd1 O2 81.9(2) . 2 ?
O3 Gd1 O4 53.2(2) . . ?
O3 Gd1 O7 80.8(2) . . ?
O3 Gd1 O8 128.7(2) . . ?
O3 Gd1 C1 74.5(2) . 2 ?
O3 Gd1 C7 26.3(2) . . ?
O4 Gd1 O1 122.22(19) . 2 ?
O4 Gd1 C1 127.4(2) . 2 ?
O4 Gd1 C7 27.1(2) . . ?
O5 Gd1 O1 128.2(2) . 2 ?
O5 Gd1 O2 75.5(2) . 2 ?
O5 Gd1 O3 97.3(2) . . ?
O5 Gd1 O4 81.4(2) . . ?
O5 Gd1 O6 117.6(2) . 3_666 ?
O5 Gd1 O7 152.7(3) . . ?
O5 Gd1 O8 78.1(2) . . ?
O5 Gd1 C1 101.9(2) . 2 ?
O5 Gd1 C7 91.4(2) . . ?
O6 Gd1 O1 74.0(2) 3_666 2 ?
O6 Gd1 O2 92.2(2) 3_666 2 ?
O6 Gd1 O3 142.1(2) 3_666 . ?
O6 Gd1 O4 141.5(2) 3_666 . ?
O6 Gd1 O7 74.8(2) 3_666 . ?
O6 Gd1 O8 76.2(2) 3_666 . ?
O6 Gd1 C1 83.6(3) 3_666 2 ?
O6 Gd1 C7 149.4(2) 3_666 . ?
O7 Gd1 O1 77.5(2) . 2 ?
O7 Gd1 O2 130.4(2) . 2 ?
O7 Gd1 O4 75.6(2) . . ?
O7 Gd1 O8 82.0(2) . . ?
O7 Gd1 C1 103.7(2) . 2 ?
O7 Gd1 C7 74.7(2) . . ?
O8 Gd1 O1 147.3(2) . 2 ?
O8 Gd1 O4 75.7(2) . . ?
O8 Gd1 C1 156.8(2) . 2 ?
O8 Gd1 C7 102.4(2) . . ?
C7 Gd1 C1 100.8(2) . 2 ?
C2 Fe1 C4 68.4(4) . . ?
C2 Fe1 C5 68.0(3) . . ?
C2 Fe1 C10 127.8(3) . . ?
C3 Fe1 C2 40.8(3) . . ?
C3 Fe1 C4 40.1(3) . . ?
C3 Fe1 C5 67.9(4) . . ?
C3 Fe1 C6 68.5(4) . . ?
C3 Fe1 C8 155.5(3) . . ?
C3 Fe1 C9 121.3(3) . . ?
C3 Fe1 C10 109.2(4) . . ?
C3 Fe1 C11 126.4(4) . . ?
C3 Fe1 C12 162.9(4) . . ?
C5 Fe1 C4 40.9(4) . . ?
C6 Fe1 C2 41.1(3) . . ?
C6 Fe1 C4 68.3(4) . . ?
C6 Fe1 C5 39.8(3) . . ?
C6 Fe1 C9 127.7(3) . . ?
C6 Fe1 C10 165.4(3) . . ?
C6 Fe1 C11 152.3(3) . . ?
C6 Fe1 C12 117.7(4) . . ?
C8 Fe1 C2 119.9(3) . . ?
C8 Fe1 C4 162.6(3) . . ?
C8 Fe1 C5 125.0(3) . . ?
C8 Fe1 C6 107.0(3) . . ?
C8 Fe1 C9 41.3(3) . . ?
C8 Fe1 C10 68.7(3) . . ?
C8 Fe1 C11 69.0(4) . . ?
C8 Fe1 C12 41.0(3) . . ?
C9 Fe1 C2 109.2(3) . . ?
C9 Fe1 C4 154.5(4) . . ?
C9 Fe1 C5 163.8(3) . . ?
C9 Fe1 C10 40.1(3) . . ?
C9 Fe1 C11 68.4(4) . . ?
C10 Fe1 C4 120.0(4) . . ?
C10 Fe1 C5 154.0(4) . . ?
C11 Fe1 C2 164.7(3) . . ?
C11 Fe1 C4 106.9(4) . . ?
C11 Fe1 C5 118.7(4) . . ?
C11 Fe1 C10 40.8(3) . . ?
C12 Fe1 C2 153.5(3) . . ?
C12 Fe1 C4 124.9(4) . . ?
C12 Fe1 C5 106.0(4) . . ?
C12 Fe1 C9 69.0(3) . . ?
C12 Fe1 C10 68.9(4) . . ?
C12 Fe1 C11 41.2(3) . . ?
C14 Fe2 C14 180.0 . 3_656 ?
C14 Fe2 C15 40.6(3) 3_656 3_656 ?
C14 Fe2 C15 139.4(3) . 3_656 ?
C14 Fe2 C15 139.4(3) 3_656 . ?
C14 Fe2 C15 40.6(3) . . ?
C14 Fe2 C16 68.6(4) . . ?
C14 Fe2 C16 111.4(4) 3_656 . ?
C14 Fe2 C16 68.6(4) 3_656 3_656 ?
C14 Fe2 C16 111.4(4) . 3_656 ?
C14 Fe2 C17 111.3(4) . 3_656 ?
C14 Fe2 C17 68.7(4) 3_656 3_656 ?
C14 Fe2 C17 111.3(4) 3_656 . ?
C14 Fe2 C17 68.7(4) . . ?
C15 Fe2 C15 180.0 . 3_656 ?
C15 Fe2 C16 40.1(4) . . ?
C15 Fe2 C16 40.1(4) 3_656 3_656 ?
C15 Fe2 C16 139.9(4) 3_656 . ?
C15 Fe2 C16 139.9(4) . 3_656 ?
C15 Fe2 C17 112.5(4) 3_656 . ?
C15 Fe2 C17 112.5(4) . 3_656 ?
C15 Fe2 C17 67.5(4) 3_656 3_656 ?
C15 Fe2 C17 67.5(4) . . ?
C16 Fe2 C16 180.0 3_656 . ?
C16 Fe2 C17 40.4(4) . . ?
C16 Fe2 C17 139.6(4) 3_656 . ?
C16 Fe2 C17 139.6(4) . 3_656 ?
C16 Fe2 C17 40.4(4) 3_656 3_656 ?
C17 Fe2 C17 180.0 . 3_656 ?
C18 Fe2 C14 41.1(3) . . ?
C18 Fe2 C14 138.9(3) 3_656 . ?
C18 Fe2 C14 41.1(3) 3_656 3_656 ?
C18 Fe2 C14 138.9(3) . 3_656 ?
C18 Fe2 C15 111.9(4) . 3_656 ?
C18 Fe2 C15 68.1(4) 3_656 3_656 ?
C18 Fe2 C15 68.1(4) . . ?
C18 Fe2 C15 111.9(4) 3_656 . ?
C18 Fe2 C16 111.5(4) . 3_656 ?
C18 Fe2 C16 68.5(4) 3_656 3_656 ?
C18 Fe2 C16 111.5(4) 3_656 . ?
C18 Fe2 C16 68.5(4) . . ?
C18 Fe2 C17 40.7(4) . . ?
C18 Fe2 C17 139.3(4) . 3_656 ?
C18 Fe2 C17 139.3(4) 3_656 . ?
C18 Fe2 C17 40.7(4) 3_656 3_656 ?
C18 Fe2 C18 180.0 . 3_656 ?
C1 O1 Gd1 92.1(5) . 2 ?
C1 O2 Gd1 95.4(5) . 2 ?
C7 O3 Gd1 95.4(5) . . ?
C7 O4 Gd1 92.0(5) . . ?
C13 O5 Gd1 169.7(6) . . ?
C13 O6 Gd1 112.4(6) . 3_666 ?
Gd1 O7 H7B 132(2) . . ?
Gd1 O7 H7A 119.3(18) . . ?
C19A O7 Gd1 132.4(11) . . ?
C19A O7 H7A 108(2) . . ?
C19A O7 C19 20.1(11) . . ?
C19 O7 Gd1 119.8(14) . . ?
C19 O7 H7A 120(3) . . ?
Gd1 O8 H8A 111.8 . . ?
Gd1 O8 H8B 111.5 . . ?
H8A O8 H8B 107.2 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
C19 C20A H20A 103.5 . . ?
C19 C20A H20B 98.8 . . ?
C19 C20A H20C 125.1 . . ?
C19 C20A C19A 15.9(14) . . ?
O1 C1 Gd1 61.6(4) . 2 ?
O1 C1 O2 119.2(7) . . ?
O1 C1 C2 121.1(7) . . ?
O2 C1 Gd1 57.9(4) . 2 ?
O2 C1 C2 119.7(7) . . ?
C2 C1 Gd1 174.4(6) . 2 ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C19A C20 H20D 94.3 . . ?
C19A C20 H20E 120.3 . . ?
C19A C20 H20F 112.5 . . ?
C19A C20 C19 15.7(15) . . ?
C19 C20 H20D 109.5 . . ?
C19 C20 H20E 109.5 . . ?
C19 C20 H20F 109.5 . . ?
C1 C2 Fe1 123.8(6) . . ?
C3 C2 Fe1 68.5(5) . . ?
C3 C2 C1 126.8(8) . . ?
C3 C2 C6 106.2(7) . . ?
C6 C2 Fe1 68.8(5) . . ?
C6 C2 C1 126.8(8) . . ?
O7 C19A C20A 119.0(18) . . ?
O7 C19A H19A 107.6 . . ?
O7 C19A H19B 107.6 . . ?
C20A C19A H19A 107.6 . . ?
C20A C19A H19B 107.6 . . ?
C20 C19A O7 133(3) . . ?
C20 C19A C20A 98(2) . . ?
C20 C19A H19A 29.2 . . ?
C20 C19A H19B 84.2 . . ?
H19A C19A H19B 107.0 . . ?
C19 C19A O7 83(2) . . ?
C19 C19A C20A 36(3) . . ?
C19 C19A C20 125(5) . . ?
C19 C19A H19A 118.0 . . ?
C19 C19A H19B 127.9 . . ?
Fe1 C3 H3 124.4 . . ?
C2 C3 Fe1 70.6(5) . . ?
C2 C3 H3 125.1 . . ?
C4 C3 Fe1 71.5(5) . . ?
C4 C3 C2 109.9(8) . . ?
C4 C3 H3 125.1 . . ?
Fe1 C4 H4 127.1 . . ?
C3 C4 Fe1 68.4(5) . . ?
C3 C4 H4 126.7 . . ?
C3 C4 C5 106.6(8) . . ?
C5 C4 Fe1 69.4(5) . . ?
C5 C4 H4 126.7 . . ?
Fe1 C5 H5 127.1 . . ?
C4 C5 Fe1 69.7(5) . . ?
C4 C5 H5 125.8 . . ?
C6 C5 Fe1 69.0(5) . . ?
C6 C5 C4 108.4(7) . . ?
C6 C5 H5 125.8 . . ?
Fe1 C6 H6 124.7 . . ?
C2 C6 Fe1 70.1(5) . . ?
C2 C6 H6 125.6 . . ?
C5 C6 Fe1 71.2(5) . . ?
C5 C6 C2 108.9(7) . . ?
C5 C6 H6 125.6 . . ?
O3 C7 Gd1 58.3(4) . . ?
O3 C7 O4 118.7(8) . . ?
O3 C7 C8 120.9(7) . . ?
O4 C7 Gd1 60.9(4) . . ?
O4 C7 C8 120.4(7) . . ?
C8 C7 Gd1 174.0(6) . . ?
C7 C8 Fe1 123.3(6) . . ?
C9 C8 Fe1 69.9(5) . . ?
C9 C8 C7 124.8(7) . . ?
C12 C8 Fe1 69.8(5) . . ?
C12 C8 C7 127.3(7) . . ?
C12 C8 C9 107.8(7) . . ?
Fe1 C9 H9 126.5 . . ?
C8 C9 Fe1 68.8(5) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 Fe1 70.5(5) . . ?
C10 C9 C8 108.4(7) . . ?
C10 C9 H9 125.8 . . ?
Fe1 C10 H10 127.1 . . ?
C9 C10 Fe1 69.4(5) . . ?
C9 C10 H10 125.9 . . ?
C9 C10 C11 108.2(8) . . ?
C11 C10 Fe1 69.2(5) . . ?
C11 C10 H10 125.9 . . ?
Fe1 C11 H11 126.5 . . ?
C10 C11 Fe1 70.0(5) . . ?
C10 C11 H11 126.0 . . ?
C10 C11 C12 107.9(8) . . ?
C12 C11 Fe1 69.0(5) . . ?
C12 C11 H11 126.0 . . ?
Fe1 C12 H12 126.4 . . ?
C8 C12 Fe1 69.2(4) . . ?
C8 C12 C11 107.7(7) . . ?
C8 C12 H12 126.2 . . ?
C11 C12 Fe1 69.8(5) . . ?
C11 C12 H12 126.2 . . ?
O5 C13 O6 121.0(9) . . ?
O5 C13 C14 121.5(8) . . ?
O6 C13 C14 117.5(8) . . ?
C13 C14 Fe2 122.7(6) . . ?
C15 C14 Fe2 69.7(5) . . ?
C15 C14 C13 129.2(8) . . ?
C15 C14 C18 106.5(8) . . ?
C18 C14 Fe2 69.2(5) . . ?
C18 C14 C13 124.2(8) . . ?
Fe2 C15 H15 126.3 . . ?
C14 C15 Fe2 69.7(5) . . ?
C14 C15 H15 125.0 . . ?
C16 C15 Fe2 70.6(6) . . ?
C16 C15 C14 109.9(9) . . ?
C16 C15 H15 125.0 . . ?
Fe2 C16 H16 125.9 . . ?
C15 C16 Fe2 69.3(5) . . ?
C15 C16 H16 126.3 . . ?
C15 C16 C17 107.5(9) . . ?
C17 C16 Fe2 70.1(6) . . ?
C17 C16 H16 126.3 . . ?
Fe2 C17 H17 127.4 . . ?
C16 C17 Fe2 69.5(5) . . ?
C16 C17 H17 126.1 . . ?
C16 C17 C18 107.8(9) . . ?
C18 C17 Fe2 68.5(5) . . ?
C18 C17 H17 126.1 . . ?
Fe2 C18 H18 125.3 . . ?
C14 C18 Fe2 69.6(4) . . ?
C14 C18 H18 125.9 . . ?
C17 C18 Fe2 70.8(5) . . ?
C17 C18 C14 108.3(9) . . ?
C17 C18 H18 125.9 . . ?
O7 C19 C20 107(2) . . ?
O7 C19 H19C 110.4 . . ?
O7 C19 H19D 110.4 . . ?
C20A C19 O7 154(3) . . ?
C20A C19 C20 98(2) . . ?
C20A C19 H19C 63.5 . . ?
C20A C19 H19D 54.6 . . ?
C20 C19 H19C 110.4 . . ?
C20 C19 H19D 110.4 . . ?
C19A C19 O7 76(2) . . ?
C19A C19 C20A 128(4) . . ?
C19A C19 C20 39(4) . . ?
C19A C19 H19C 99.0 . . ?
C19A C19 H19D 146.1 . . ?
H19C C19 H19D 108.6 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_170317b
_database_code_depnum_ccdc_archive 'CCDC 1568756'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H25 Fe2 N2 O8 Sm'
_chemical_formula_sum            'C36 H25 Fe2 N2 O8 Sm'
_chemical_formula_weight         875.63
_chemical_melting_point          ?
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6356(11)
_cell_length_b                   12.1243(12)
_cell_length_c                   13.7652(12)
_cell_angle_alpha                94.7080(10)
_cell_angle_beta                 109.147(2)
_cell_angle_gamma                117.358(3)
_cell_volume                     1565.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2741
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.311
_cell_measurement_theta_min      2.884
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    2.825
_exptl_absorpt_correction_T_max  0.8056
_exptl_absorpt_correction_T_min  0.4845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10096
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5408
_reflns_number_total             7387
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.b Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.80151(2) 0.35944(2) 0.38417(2) 0.02576(7) Uani 1 1 d . . . . .
Fe1 Fe 0.84893(7) 0.75964(6) 0.25073(5) 0.03019(16) Uani 1 1 d . . . . .
Fe2 Fe 0.77283(7) 0.65388(7) 0.74973(5) 0.03305(17) Uani 1 1 d . . . . .
O1 O 0.9432(3) 0.5874(3) 0.4436(2) 0.0347(8) Uani 1 1 d . . . . .
O2 O 1.1290(3) 0.7853(3) 0.5283(2) 0.0360(8) Uani 1 1 d . . . . .
O3 O 0.7794(3) 0.4258(3) 0.2139(2) 0.0384(8) Uani 1 1 d . . . . .
O4 O 0.5826(3) 0.4036(4) 0.0881(3) 0.0506(10) Uani 1 1 d . . . . .
H4 H 0.5406 0.3461 0.1126 0.076 Uiso 1 1 calc GR . . . .
O5 O 0.7925(3) 0.4167(3) 0.5511(2) 0.0373(8) Uani 1 1 d . . . . .
O6 O 1.0009(3) 0.5976(3) 0.6601(2) 0.0344(8) Uani 1 1 d . . . . .
O7 O 0.4185(3) 0.6309(3) 0.6830(3) 0.0395(8) Uani 1 1 d . . . . .
O8 O 0.5689(3) 0.7673(3) 0.8497(3) 0.0461(9) Uani 1 1 d . . . . .
N1 N 0.6863(4) 0.1449(4) 0.2340(3) 0.0317(9) Uani 1 1 d . . . . .
N2 N 0.5711(4) 0.1483(4) 0.3786(3) 0.0325(9) Uani 1 1 d . . . . .
C1 C 1.0006(5) 0.7091(4) 0.4627(3) 0.0278(10) Uani 1 1 d . . . . .
C2 C 0.9138(5) 0.7633(4) 0.4095(3) 0.0280(10) Uani 1 1 d . . . . .
C3 C 0.7599(5) 0.6950(5) 0.3556(4) 0.0348(12) Uani 1 1 d . . . . .
H3 H 0.6981 0.6092 0.3495 0.042 Uiso 1 1 calc R . . . .
C4 C 0.7195(5) 0.7809(5) 0.3136(4) 0.0401(12) Uani 1 1 d . . . . .
H4A H 0.6269 0.7610 0.2754 0.048 Uiso 1 1 calc R . . . .
C5 C 0.8444(5) 0.9023(5) 0.3398(4) 0.0377(12) Uani 1 1 d . . . . .
H5 H 0.8475 0.9757 0.3218 0.045 Uiso 1 1 calc R . . . .
C6 C 0.9643(5) 0.8928(4) 0.3984(3) 0.0310(11) Uani 1 1 d . . . . .
H6 H 1.0589 0.9589 0.4250 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7178(5) 0.4695(5) 0.1512(4) 0.0328(11) Uani 1 1 d . . . . .
C8 C 0.7942(5) 0.6011(4) 0.1397(3) 0.0308(11) Uani 1 1 d . . . . .
C9 C 0.7337(5) 0.6700(5) 0.0888(3) 0.0367(12) Uani 1 1 d . . . . .
H9 H 0.6373 0.6380 0.0506 0.044 Uiso 1 1 calc R . . . .
C10 C 0.8468(5) 0.7972(5) 0.1064(4) 0.0444(13) Uani 1 1 d . . . . .
H10 H 0.8370 0.8628 0.0818 0.053 Uiso 1 1 calc R . . . .
C11 C 0.9775(5) 0.8064(5) 0.1684(4) 0.0409(13) Uani 1 1 d . . . . .
H11 H 1.0678 0.8788 0.1907 0.049 Uiso 1 1 calc R . . . .
C12 C 0.9456(5) 0.6854(4) 0.1902(4) 0.0350(12) Uani 1 1 d . . . . .
H12 H 1.0110 0.6648 0.2300 0.042 Uiso 1 1 calc R . . . .
C13 C 0.8746(5) 0.5090(5) 0.6369(4) 0.0311(11) Uani 1 1 d . . . . .
C14 C 0.8156(5) 0.5130(4) 0.7188(4) 0.0313(11) Uani 1 1 d . . . . .
C15 C 0.6682(5) 0.4556(4) 0.7014(4) 0.0357(12) Uani 1 1 d . . . . .
H15 H 0.5900 0.4016 0.6374 0.043 Uiso 1 1 calc R . . . .
C16 C 0.6641(5) 0.4962(5) 0.7988(4) 0.0422(13) Uani 1 1 d . . . . .
H16 H 0.5822 0.4744 0.8094 0.051 Uiso 1 1 calc R . . . .
C17 C 0.8053(6) 0.5757(5) 0.8775(4) 0.0448(13) Uani 1 1 d . . . . .
H17 H 0.8320 0.6142 0.9486 0.054 Uiso 1 1 calc R . . . .
C18 C 0.8987(5) 0.5861(5) 0.8290(4) 0.0340(11) Uani 1 1 d . . . . .
H18 H 0.9974 0.6325 0.8630 0.041 Uiso 1 1 calc R . . . .
C19 C 0.5419(5) 0.7136(5) 0.7539(4) 0.0363(12) Uani 1 1 d . . . . .
C20 C 0.6689(5) 0.7522(5) 0.7288(4) 0.0370(12) Uani 1 1 d . . . . .
C21 C 0.6673(6) 0.7038(5) 0.6291(4) 0.0488(14) Uani 1 1 d . . . . .
H21 H 0.5874 0.6461 0.5671 0.059 Uiso 1 1 calc R . . . .
C22 C 0.8108(6) 0.7611(6) 0.6435(5) 0.0576(17) Uani 1 1 d . . . . .
H22 H 0.8415 0.7484 0.5915 0.069 Uiso 1 1 calc R . . . .
C23 C 0.8996(6) 0.8405(5) 0.7495(5) 0.0555(16) Uani 1 1 d . . . . .
H23 H 0.9984 0.8874 0.7794 0.067 Uiso 1 1 calc R . . . .
C24 C 0.8125(5) 0.8367(5) 0.8029(4) 0.0432(13) Uani 1 1 d . . . . .
H24 H 0.8437 0.8813 0.8733 0.052 Uiso 1 1 calc R . . . .
C25 C 0.7420(5) 0.1410(5) 0.1646(4) 0.0423(13) Uani 1 1 d . . . . .
H25 H 0.8206 0.2168 0.1692 0.051 Uiso 1 1 calc R . . . .
C26 C 0.6891(6) 0.0292(5) 0.0844(4) 0.0506(15) Uani 1 1 d . . . . .
H26 H 0.7315 0.0316 0.0373 0.061 Uiso 1 1 calc R . . . .
C27 C 0.5741(6) -0.0831(5) 0.0770(4) 0.0513(15) Uani 1 1 d . . . . .
H27 H 0.5387 -0.1584 0.0253 0.062 Uiso 1 1 calc R . . . .
C28 C 0.5097(5) -0.0849(5) 0.1473(4) 0.0427(13) Uani 1 1 d . . . . .
C29 C 0.5699(4) 0.0321(4) 0.2263(4) 0.0306(11) Uani 1 1 d . . . . .
C30 C 0.5080(5) 0.0339(4) 0.3012(4) 0.0351(12) Uani 1 1 d . . . . .
C31 C 0.3841(5) -0.0794(5) 0.2921(4) 0.0410(13) Uani 1 1 d . . . . .
C32 C 0.3234(5) -0.0714(5) 0.3644(4) 0.0491(15) Uani 1 1 d . . . . .
H32 H 0.2417 -0.1434 0.3605 0.059 Uiso 1 1 calc R . . . .
C33 C 0.3853(5) 0.0424(5) 0.4401(4) 0.0471(14) Uani 1 1 d . . . . .
H33 H 0.3461 0.0490 0.4877 0.057 Uiso 1 1 calc R . . . .
C34 C 0.5102(5) 0.1502(5) 0.4447(4) 0.0400(12) Uani 1 1 d . . . . .
H34 H 0.5522 0.2269 0.4971 0.048 Uiso 1 1 calc R . . . .
C35 C 0.3860(6) -0.1983(5) 0.1430(5) 0.0557(16) Uani 1 1 d . . . . .
H35 H 0.3473 -0.2754 0.0921 0.067 Uiso 1 1 calc R . . . .
C36 C 0.3246(6) -0.1961(5) 0.2103(5) 0.0585(17) Uani 1 1 d . . . . .
H36 H 0.2432 -0.2705 0.2038 0.070 Uiso 1 1 calc R . . . .


_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
Sm1 O1 2.362(3) . ?
Sm1 O1 2.869(3) 2_766 ?
Sm1 O2 2.489(3) 2_766 ?
Sm1 O3 2.512(3) . ?
Sm1 O5 2.394(3) . ?
Sm1 O6 2.408(3) 2_766 ?
Sm1 O7 2.483(3) 2_666 ?
Sm1 N1 2.633(4) . ?
Sm1 N2 2.697(4) . ?
Sm1 C1 3.049(5) 2_766 ?
Fe1 C2 2.054(4) . ?
Fe1 C3 2.047(5) . ?
Fe1 C4 2.064(5) . ?
Fe1 C5 2.068(4) . ?
Fe1 C6 2.055(4) . ?
Fe1 C8 2.048(4) . ?
Fe1 C9 2.062(4) . ?
Fe1 C10 2.069(5) . ?
Fe1 C11 2.069(5) . ?
Fe1 C12 2.048(4) . ?
Fe2 C14 2.036(5) . ?
Fe2 C15 2.054(5) . ?
Fe2 C16 2.064(5) . ?
Fe2 C17 2.074(5) . ?
Fe2 C18 2.054(5) . ?
Fe2 C20 2.029(5) . ?
Fe2 C21 2.036(5) . ?
Fe2 C22 2.057(6) . ?
Fe2 C23 2.057(5) . ?
Fe2 C24 2.058(5) . ?
O1 Sm1 2.868(3) 2_766 ?
O1 C1 1.269(5) . ?
O2 Sm1 2.489(3) 2_766 ?
O2 C1 1.268(5) . ?
O3 C7 1.248(5) . ?
O4 H4 0.8200 . ?
O4 C7 1.304(5) . ?
O5 C13 1.273(5) . ?
O6 Sm1 2.408(3) 2_766 ?
O6 C13 1.265(5) . ?
O7 Sm1 2.483(3) 2_666 ?
O7 C19 1.271(5) . ?
O8 C19 1.288(5) . ?
N1 C25 1.328(5) . ?
N1 C29 1.376(5) . ?
N2 C30 1.380(5) . ?
N2 C34 1.328(5) . ?
C1 Sm1 3.049(5) 2_766 ?
C1 C2 1.481(6) . ?
C2 C3 1.451(6) . ?
C2 C6 1.444(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.418(6) . ?
C4 H4A 0.9300 . ?
C4 C5 1.418(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.427(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.480(6) . ?
C8 C9 1.414(6) . ?
C8 C12 1.434(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.426(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.425(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.424(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.510(6) . ?
C14 C15 1.445(6) . ?
C14 C18 1.432(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.413(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.417(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.415(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.500(6) . ?
C20 C21 1.438(6) . ?
C20 C24 1.421(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.416(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.411(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.421(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.406(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.366(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.401(7) . ?
C28 C29 1.422(6) . ?
C28 C35 1.441(7) . ?
C29 C30 1.443(6) . ?
C30 C31 1.420(6) . ?
C31 C32 1.417(7) . ?
C31 C36 1.441(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.366(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.416(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.348(7) . ?
C36 H36 0.9300 . ?

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 Sm1 O1 75.49(11) . 2_766 ?
O1 Sm1 O2 123.56(10) . 2_766 ?
O1 Sm1 O3 76.23(11) . . ?
O1 Sm1 O5 75.12(10) . . ?
O1 Sm1 O6 77.49(10) . 2_766 ?
O1 Sm1 O7 90.99(10) . 2_666 ?
O1 Sm1 N1 148.39(11) . . ?
O1 Sm1 N2 145.68(10) . . ?
O1 Sm1 C1 24.51(10) 2_766 2_766 ?
O1 Sm1 C1 100.00(12) . 2_766 ?
O2 Sm1 O1 48.22(9) 2_766 2_766 ?
O2 Sm1 O3 137.97(10) 2_766 . ?
O2 Sm1 N1 73.04(11) 2_766 . ?
O2 Sm1 N2 69.58(10) 2_766 . ?
O2 Sm1 C1 23.84(10) 2_766 2_766 ?
O3 Sm1 O1 127.34(9) . 2_766 ?
O3 Sm1 N1 74.97(11) . . ?
O3 Sm1 N2 116.83(11) . . ?
O3 Sm1 C1 135.92(10) . 2_766 ?
O5 Sm1 O1 70.86(9) . 2_766 ?
O5 Sm1 O2 82.11(11) . 2_766 ?
O5 Sm1 O3 139.63(11) . . ?
O5 Sm1 O6 131.26(10) . 2_766 ?
O5 Sm1 O7 80.57(10) . 2_666 ?
O5 Sm1 N1 136.39(11) . . ?
O5 Sm1 N2 75.98(11) . . ?
O5 Sm1 C1 77.13(11) . 2_766 ?
O6 Sm1 O1 63.63(9) 2_766 2_766 ?
O6 Sm1 O2 80.54(11) 2_766 2_766 ?
O6 Sm1 O3 67.42(10) 2_766 . ?
O6 Sm1 O7 139.43(11) 2_766 2_666 ?
O6 Sm1 N1 79.65(10) 2_766 . ?
O6 Sm1 N2 136.46(11) 2_766 . ?
O6 Sm1 C1 68.91(11) 2_766 2_766 ?
O7 Sm1 O1 150.62(9) 2_666 2_766 ?
O7 Sm1 O2 135.21(10) 2_666 2_766 ?
O7 Sm1 O3 72.08(10) 2_666 . ?
O7 Sm1 N1 92.35(11) 2_666 . ?
O7 Sm1 N2 66.26(11) 2_666 . ?
O7 Sm1 C1 151.58(11) 2_666 2_766 ?
N1 Sm1 O1 112.91(10) . 2_766 ?
N1 Sm1 N2 62.05(11) . . ?
N1 Sm1 C1 91.75(11) . 2_766 ?
N2 Sm1 O1 111.59(10) . 2_766 ?
N2 Sm1 C1 91.20(12) . 2_766 ?
C2 Fe1 C4 68.91(18) . . ?
C2 Fe1 C5 68.79(18) . . ?
C2 Fe1 C6 41.14(17) . . ?
C2 Fe1 C9 154.17(19) . . ?
C2 Fe1 C10 162.9(2) . . ?
C2 Fe1 C11 125.03(19) . . ?
C3 Fe1 C2 41.45(16) . . ?
C3 Fe1 C4 40.34(18) . . ?
C3 Fe1 C5 67.97(19) . . ?
C3 Fe1 C6 68.74(18) . . ?
C3 Fe1 C8 107.68(19) . . ?
C3 Fe1 C9 120.06(19) . . ?
C3 Fe1 C10 154.9(2) . . ?
C3 Fe1 C11 163.2(2) . . ?
C3 Fe1 C12 125.72(19) . . ?
C4 Fe1 C5 40.15(17) . . ?
C4 Fe1 C10 121.2(2) . . ?
C4 Fe1 C11 155.1(2) . . ?
C5 Fe1 C11 120.6(2) . . ?
C6 Fe1 C4 68.13(18) . . ?
C6 Fe1 C5 40.49(17) . . ?
C6 Fe1 C9 163.9(2) . . ?
C6 Fe1 C10 126.4(2) . . ?
C6 Fe1 C11 107.57(19) . . ?
C8 Fe1 C2 119.05(18) . . ?
C8 Fe1 C4 126.63(19) . . ?
C8 Fe1 C5 163.83(18) . . ?
C8 Fe1 C6 154.20(18) . . ?
C8 Fe1 C9 40.23(17) . . ?
C8 Fe1 C10 67.73(19) . . ?
C8 Fe1 C11 68.05(19) . . ?
C8 Fe1 C12 40.99(16) . . ?
C9 Fe1 C4 108.94(19) . . ?
C9 Fe1 C5 127.17(19) . . ?
C9 Fe1 C10 40.39(18) . . ?
C9 Fe1 C11 67.99(19) . . ?
C10 Fe1 C5 109.2(2) . . ?
C10 Fe1 C11 40.28(18) . . ?
C12 Fe1 C2 105.98(19) . . ?
C12 Fe1 C4 163.6(2) . . ?
C12 Fe1 C5 154.20(19) . . ?
C12 Fe1 C6 119.00(18) . . ?
C12 Fe1 C9 68.44(18) . . ?
C12 Fe1 C10 68.1(2) . . ?
C12 Fe1 C11 40.46(18) . . ?
C14 Fe2 C15 41.36(16) . . ?
C14 Fe2 C16 68.59(18) . . ?
C14 Fe2 C17 68.42(18) . . ?
C14 Fe2 C18 40.98(17) . . ?
C14 Fe2 C22 106.5(2) . . ?
C14 Fe2 C23 121.77(19) . . ?
C14 Fe2 C24 158.10(19) . . ?
C15 Fe2 C16 40.14(17) . . ?
C15 Fe2 C17 67.7(2) . . ?
C15 Fe2 C22 121.0(2) . . ?
C15 Fe2 C23 157.1(2) . . ?
C15 Fe2 C24 159.89(18) . . ?
C16 Fe2 C17 40.06(19) . . ?
C18 Fe2 C15 68.42(19) . . ?
C18 Fe2 C16 67.68(19) . . ?
C18 Fe2 C17 40.11(17) . . ?
C18 Fe2 C22 124.6(2) . . ?
C18 Fe2 C23 109.3(2) . . ?
C18 Fe2 C24 123.5(2) . . ?
C20 Fe2 C14 159.0(2) . . ?
C20 Fe2 C15 122.54(19) . . ?
C20 Fe2 C16 107.7(2) . . ?
C20 Fe2 C17 122.96(19) . . ?
C20 Fe2 C18 158.56(19) . . ?
C20 Fe2 C21 41.44(18) . . ?
C20 Fe2 C22 68.2(2) . . ?
C20 Fe2 C23 68.1(2) . . ?
C20 Fe2 C24 40.67(18) . . ?
C21 Fe2 C14 121.3(2) . . ?
C21 Fe2 C15 105.2(2) . . ?
C21 Fe2 C16 121.0(2) . . ?
C21 Fe2 C17 157.5(2) . . ?
C21 Fe2 C18 159.27(18) . . ?
C21 Fe2 C22 40.5(2) . . ?
C21 Fe2 C23 68.4(2) . . ?
C21 Fe2 C24 69.1(2) . . ?
C22 Fe2 C16 156.5(2) . . ?
C22 Fe2 C17 161.5(2) . . ?
C22 Fe2 C23 40.1(2) . . ?
C22 Fe2 C24 67.9(2) . . ?
C23 Fe2 C16 161.9(2) . . ?
C23 Fe2 C17 126.2(2) . . ?
C23 Fe2 C24 40.41(18) . . ?
C24 Fe2 C16 125.05(19) . . ?
C24 Fe2 C17 109.8(2) . . ?
Sm1 O1 Sm1 104.52(11) . 2_766 ?
C1 O1 Sm1 169.7(3) . . ?
C1 O1 Sm1 85.7(3) . 2_766 ?
C1 O2 Sm1 103.7(3) . 2_766 ?
C7 O3 Sm1 142.7(3) . . ?
C7 O4 H4 109.5 . . ?
C13 O5 Sm1 135.7(3) . . ?
C13 O6 Sm1 140.5(3) . 2_766 ?
C19 O7 Sm1 130.2(3) . 2_666 ?
C25 N1 Sm1 120.7(3) . . ?
C25 N1 C29 117.5(4) . . ?
C29 N1 Sm1 121.8(3) . . ?
C30 N2 Sm1 119.6(3) . . ?
C34 N2 Sm1 122.8(3) . . ?
C34 N2 C30 117.6(4) . . ?
O1 C1 Sm1 69.7(2) . 2_766 ?
O1 C1 O2 121.7(4) . . ?
O1 C1 C2 118.9(4) . . ?
O2 C1 Sm1 52.5(2) . 2_766 ?
O2 C1 C2 119.4(4) . . ?
C2 C1 Sm1 167.5(3) . 2_766 ?
C1 C2 Fe1 125.1(3) . . ?
C3 C2 Fe1 69.0(3) . . ?
C3 C2 C1 126.5(4) . . ?
C6 C2 Fe1 69.5(2) . . ?
C6 C2 C1 127.3(4) . . ?
C6 C2 C3 106.2(4) . . ?
Fe1 C3 H3 125.9 . . ?
C2 C3 Fe1 69.5(2) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 Fe1 70.5(3) . . ?
C4 C3 C2 108.6(4) . . ?
C4 C3 H3 125.7 . . ?
Fe1 C4 H4A 126.5 . . ?
C3 C4 Fe1 69.2(3) . . ?
C3 C4 H4A 125.8 . . ?
C3 C4 C5 108.4(4) . . ?
C5 C4 Fe1 70.1(3) . . ?
C5 C4 H4A 125.8 . . ?
Fe1 C5 H5 126.8 . . ?
C4 C5 Fe1 69.7(3) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 C6 108.3(4) . . ?
C6 C5 Fe1 69.2(2) . . ?
C6 C5 H5 125.8 . . ?
Fe1 C6 H6 126.1 . . ?
C2 C6 Fe1 69.4(2) . . ?
C2 C6 H6 125.8 . . ?
C5 C6 Fe1 70.3(2) . . ?
C5 C6 C2 108.4(4) . . ?
C5 C6 H6 125.8 . . ?
O3 C7 O4 123.8(5) . . ?
O3 C7 C8 122.3(4) . . ?
O4 C7 C8 113.9(4) . . ?
C7 C8 Fe1 120.7(3) . . ?
C9 C8 Fe1 70.4(3) . . ?
C9 C8 C7 127.1(4) . . ?
C9 C8 C12 108.5(4) . . ?
C12 C8 Fe1 69.5(2) . . ?
C12 C8 C7 124.1(4) . . ?
Fe1 C9 H9 126.1 . . ?
C8 C9 Fe1 69.3(2) . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.8(4) . . ?
C10 C9 Fe1 70.1(3) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 126.3 . . ?
C9 C10 Fe1 69.6(3) . . ?
C9 C10 H10 125.9 . . ?
C11 C10 Fe1 69.9(3) . . ?
C11 C10 C9 108.3(5) . . ?
C11 C10 H10 125.9 . . ?
Fe1 C11 H11 126.8 . . ?
C10 C11 Fe1 69.8(3) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 Fe1 69.0(3) . . ?
C12 C11 C10 108.0(4) . . ?
C12 C11 H11 126.0 . . ?
Fe1 C12 H12 125.2 . . ?
C8 C12 Fe1 69.5(2) . . ?
C8 C12 H12 126.3 . . ?
C11 C12 Fe1 70.6(3) . . ?
C11 C12 C8 107.5(4) . . ?
C11 C12 H12 126.3 . . ?
O5 C13 C14 116.8(4) . . ?
O6 C13 O5 126.3(4) . . ?
O6 C13 C14 116.9(4) . . ?
C13 C14 Fe2 120.8(3) . . ?
C15 C14 Fe2 70.0(3) . . ?
C15 C14 C13 127.8(4) . . ?
C18 C14 Fe2 70.2(3) . . ?
C18 C14 C13 125.1(4) . . ?
C18 C14 C15 106.8(4) . . ?
Fe2 C15 H15 126.5 . . ?
C14 C15 Fe2 68.7(3) . . ?
C14 C15 H15 126.1 . . ?
C16 C15 Fe2 70.3(3) . . ?
C16 C15 C14 107.9(4) . . ?
C16 C15 H15 126.1 . . ?
Fe2 C16 H16 126.0 . . ?
C15 C16 Fe2 69.6(3) . . ?
C15 C16 H16 125.7 . . ?
C15 C16 C17 108.7(4) . . ?
C17 C16 Fe2 70.4(3) . . ?
C17 C16 H16 125.7 . . ?
Fe2 C17 H17 126.9 . . ?
C16 C17 Fe2 69.6(3) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 Fe2 69.2(3) . . ?
C18 C17 C16 108.1(4) . . ?
C18 C17 H17 125.9 . . ?
Fe2 C18 H18 126.3 . . ?
C14 C18 Fe2 68.8(3) . . ?
C14 C18 H18 125.7 . . ?
C17 C18 Fe2 70.7(3) . . ?
C17 C18 C14 108.5(4) . . ?
C17 C18 H18 125.7 . . ?
O7 C19 O8 124.8(4) . . ?
O7 C19 C20 119.7(4) . . ?
O8 C19 C20 115.5(4) . . ?
C19 C20 Fe2 122.4(3) . . ?
C21 C20 Fe2 69.5(3) . . ?
C21 C20 C19 126.2(5) . . ?
C24 C20 Fe2 70.7(3) . . ?
C24 C20 C19 125.1(4) . . ?
C24 C20 C21 108.6(4) . . ?
Fe2 C21 H21 125.3 . . ?
C20 C21 Fe2 69.0(3) . . ?
C20 C21 H21 126.6 . . ?
C22 C21 Fe2 70.6(3) . . ?
C22 C21 C20 106.7(5) . . ?
C22 C21 H21 126.6 . . ?
Fe2 C22 H22 127.2 . . ?
C21 C22 Fe2 69.0(3) . . ?
C21 C22 H22 125.5 . . ?
C23 C22 Fe2 69.9(3) . . ?
C23 C22 C21 109.0(5) . . ?
C23 C22 H22 125.5 . . ?
Fe2 C23 H23 126.0 . . ?
C22 C23 Fe2 69.9(3) . . ?
C22 C23 H23 125.8 . . ?
C22 C23 C24 108.5(5) . . ?
C24 C23 Fe2 69.8(3) . . ?
C24 C23 H23 125.8 . . ?
Fe2 C24 H24 126.8 . . ?
C20 C24 Fe2 68.6(3) . . ?
C20 C24 H24 126.4 . . ?
C23 C24 Fe2 69.8(3) . . ?
C23 C24 C20 107.2(5) . . ?
C23 C24 H24 126.4 . . ?
N1 C25 H25 118.0 . . ?
N1 C25 C26 123.9(5) . . ?
C26 C25 H25 118.0 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 117.7(5) . . ?
C27 C28 C35 123.6(5) . . ?
C29 C28 C35 118.7(5) . . ?
N1 C29 C28 122.1(4) . . ?
N1 C29 C30 118.4(4) . . ?
C28 C29 C30 119.5(4) . . ?
N2 C30 C29 118.1(4) . . ?
N2 C30 C31 122.3(4) . . ?
C31 C30 C29 119.7(4) . . ?
C30 C31 C36 119.4(5) . . ?
C32 C31 C30 117.6(5) . . ?
C32 C31 C36 122.9(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(5) . . ?
C34 C33 H33 120.6 . . ?
N2 C34 C33 123.8(5) . . ?
N2 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C28 C35 H35 119.0 . . ?
C36 C35 C28 122.1(5) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.5(5) . . ?
C35 C36 H36 119.7 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_151205a
_database_code_depnum_ccdc_archive 'CCDC 1469579'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H25 Fe2 Gd N2 O8'
_chemical_formula_sum            'C36 H25 Fe2 Gd N2 O8'
_chemical_formula_weight         882.53
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4571(8)
_cell_length_b                   11.9664(9)
_cell_length_c                   13.6101(11)
_cell_angle_alpha                94.9040(10)
_cell_angle_beta                 109.074(2)
_cell_angle_gamma                117.141(3)
_cell_volume                     1507.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3668
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.708
_cell_measurement_theta_min      2.919
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_T_max  0.8318
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9847
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         2.193
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5575
_reflns_number_total             7141
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.474
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1291
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.b Tetrahedral OH refined with riding coordinates:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.19854(3) 0.35931(3) 0.38422(2) 0.02443(10) Uani 1 1 d . . . . .
Fe1 Fe -0.15123(9) 0.75956(8) 0.25065(7) 0.0292(2) Uani 1 1 d . . . . .
Fe2 Fe -0.22810(9) 0.65251(9) 0.74923(7) 0.0320(2) Uani 1 1 d . . . . .
O1 O -0.0607(5) 0.5848(4) 0.4426(3) 0.0338(10) Uani 1 1 d . . . . .
O2 O 0.1259(4) 0.7818(4) 0.5284(4) 0.0356(10) Uani 1 1 d . . . . .
O3 O -0.2191(5) 0.4265(4) 0.2139(4) 0.0381(10) Uani 1 1 d . . . . .
O4 O -0.4172(5) 0.4015(5) 0.0881(4) 0.0499(13) Uani 1 1 d . . . . .
H4 H -0.4638 0.3846 0.1251 0.075 Uiso 1 1 calc R . . . .
O5 O -0.2063(4) 0.4160(4) 0.5500(3) 0.0339(10) Uani 1 1 d . . . . .
O6 O 0.0015(4) 0.5971(4) 0.6598(3) 0.0330(10) Uani 1 1 d . . . . .
O7 O -0.5836(5) 0.6324(4) 0.6828(4) 0.0397(11) Uani 1 1 d . . . . .
O8 O -0.4313(5) 0.7687(5) 0.8503(4) 0.0457(12) Uani 1 1 d . . . . .
N1 N -0.4267(5) 0.1496(5) 0.3810(4) 0.0329(11) Uani 1 1 d . . . . .
N2 N -0.3114(5) 0.1468(5) 0.2354(4) 0.0321(11) Uani 1 1 d . . . . .
C1 C -0.0023(6) 0.7067(6) 0.4618(4) 0.0268(12) Uani 1 1 d . . . . .
C2 C -0.0885(6) 0.7634(6) 0.4084(4) 0.0275(12) Uani 1 1 d . . . . .
C3 C -0.0350(7) 0.8928(6) 0.3980(5) 0.0317(13) Uani 1 1 d . . . . .
H3 H 0.0613 0.9584 0.4242 0.038 Uiso 1 1 calc R . . . .
C4 C -0.1559(7) 0.9033(6) 0.3403(5) 0.0365(14) Uani 1 1 d . . . . .
H4A H -0.1523 0.9781 0.3230 0.044 Uiso 1 1 calc R . . . .
C5 C -0.2812(7) 0.7829(7) 0.3136(5) 0.0381(15) Uani 1 1 d . . . . .
H5 H -0.3746 0.7640 0.2750 0.046 Uiso 1 1 calc R . . . .
C6 C -0.2426(6) 0.6941(6) 0.3551(5) 0.0333(13) Uani 1 1 d . . . . .
H6 H -0.3053 0.6074 0.3489 0.040 Uiso 1 1 calc R . . . .
C7 C -0.2818(6) 0.4689(6) 0.1504(5) 0.0317(13) Uani 1 1 d . . . . .
C8 C -0.2038(6) 0.6009(6) 0.1403(5) 0.0314(13) Uani 1 1 d . . . . .
C9 C -0.0526(7) 0.6865(7) 0.1904(5) 0.0365(14) Uani 1 1 d . . . . .
H9 H 0.0142 0.6663 0.2310 0.044 Uiso 1 1 calc R . . . .
C10 C -0.0208(8) 0.8074(7) 0.1683(6) 0.0415(16) Uani 1 1 d . . . . .
H10 H 0.0705 0.8805 0.1903 0.050 Uiso 1 1 calc R . . . .
C11 C -0.1538(8) 0.7975(7) 0.1060(5) 0.0413(16) Uani 1 1 d . . . . .
H11 H -0.1642 0.8638 0.0811 0.050 Uiso 1 1 calc R . . . .
C12 C -0.2667(7) 0.6707(7) 0.0886(5) 0.0369(14) Uani 1 1 d . . . . .
H12 H -0.3645 0.6384 0.0503 0.044 Uiso 1 1 calc R . . . .
C13 C -0.1253(6) 0.5077(6) 0.6354(5) 0.0277(12) Uani 1 1 d . . . . .
C14 C -0.1832(7) 0.5124(6) 0.7176(5) 0.0306(13) Uani 1 1 d . . . . .
C15 C -0.1000(7) 0.5856(7) 0.8282(5) 0.0361(14) Uani 1 1 d . . . . .
H15 H 0.0000 0.6336 0.8627 0.043 Uiso 1 1 calc R . . . .
C16 C -0.1965(8) 0.5728(7) 0.8771(6) 0.0403(16) Uani 1 1 d . . . . .
H16 H -0.1702 0.6102 0.9493 0.048 Uiso 1 1 calc R . . . .
C17 C -0.3361(8) 0.4951(7) 0.7987(6) 0.0411(16) Uani 1 1 d . . . . .
H17 H -0.4192 0.4731 0.8092 0.049 Uiso 1 1 calc R . . . .
C18 C -0.3315(7) 0.4549(6) 0.7005(6) 0.0364(14) Uani 1 1 d . . . . .
H18 H -0.4108 0.4006 0.6358 0.044 Uiso 1 1 calc R . . . .
C19 C -0.4589(7) 0.7143(6) 0.7541(5) 0.0338(14) Uani 1 1 d . . . . .
C20 C -0.3353(7) 0.7498(7) 0.7270(5) 0.0373(15) Uani 1 1 d . . . . .
C21 C -0.3356(9) 0.7026(8) 0.6283(6) 0.0503(19) Uani 1 1 d . . . . .
H21 H -0.4161 0.6446 0.5654 0.060 Uiso 1 1 calc R . . . .
C22 C -0.1884(10) 0.7611(9) 0.6437(8) 0.058(2) Uani 1 1 d . . . . .
H22 H -0.1563 0.7485 0.5916 0.070 Uiso 1 1 calc R . . . .
C23 C -0.1014(8) 0.8401(8) 0.7497(8) 0.053(2) Uani 1 1 d . . . . .
H23 H -0.0013 0.8882 0.7805 0.063 Uiso 1 1 calc R . . . .
C24 C -0.1892(7) 0.8351(7) 0.8017(6) 0.0425(16) Uani 1 1 d . . . . .
H24 H -0.1579 0.8797 0.8730 0.051 Uiso 1 1 calc R . . . .
C25 C -0.4885(7) 0.1521(7) 0.4463(6) 0.0381(15) Uani 1 1 d . . . . .
H25 H -0.4462 0.2298 0.4991 0.046 Uiso 1 1 calc R . . . .
C26 C -0.6135(8) 0.0454(8) 0.4414(7) 0.0492(18) Uani 1 1 d . . . . .
H26 H -0.6534 0.0528 0.4894 0.059 Uiso 1 1 calc R . . . .
C27 C -0.6764(7) -0.0697(7) 0.3654(7) 0.051(2) Uani 1 1 d . . . . .
H27 H -0.7589 -0.1428 0.3615 0.062 Uiso 1 1 calc R . . . .
C28 C -0.6149(7) -0.0763(7) 0.2931(6) 0.0437(17) Uani 1 1 d . . . . .
C29 C -0.4919(6) 0.0360(6) 0.3024(5) 0.0308(13) Uani 1 1 d . . . . .
C30 C -0.4272(6) 0.0345(6) 0.2282(5) 0.0320(13) Uani 1 1 d . . . . .
C31 C -0.4888(7) -0.0827(6) 0.1478(6) 0.0403(16) Uani 1 1 d . . . . .
C32 C -0.4234(8) -0.0798(7) 0.0771(6) 0.0488(19) Uani 1 1 d . . . . .
H32 H -0.4596 -0.1556 0.0241 0.059 Uiso 1 1 calc R . . . .
C33 C -0.3073(8) 0.0329(7) 0.0849(6) 0.0451(17) Uani 1 1 d . . . . .
H33 H -0.2636 0.0357 0.0375 0.054 Uiso 1 1 calc R . . . .
C34 C -0.2556(7) 0.1439(7) 0.1656(6) 0.0392(15) Uani 1 1 d . . . . .
H34 H -0.1765 0.2210 0.1706 0.047 Uiso 1 1 calc R . . . .
C35 C -0.6744(8) -0.1937(7) 0.2103(7) 0.057(2) Uani 1 1 d . . . . .
H35 H -0.7566 -0.2691 0.2036 0.069 Uiso 1 1 calc R . . . .
C36 C -0.6123(8) -0.1955(7) 0.1423(7) 0.055(2) Uani 1 1 d . . . . .
H36 H -0.6516 -0.2731 0.0902 0.067 Uiso 1 1 calc R . . . .


_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
Gd1 O1 2.309(4) . ?
Gd1 O1 2.858(4) 2_566 ?
Gd1 O2 2.436(4) 2_566 ?
Gd1 O3 2.493(5) . ?
Gd1 O5 2.341(4) . ?
Gd1 O6 2.364(4) 2_566 ?
Gd1 O7 2.414(4) 2_466 ?
Gd1 N1 2.656(5) . ?
Gd1 N2 2.579(5) . ?
Gd1 C1 3.017(6) 2_566 ?
Fe1 C2 2.018(6) . ?
Fe1 C3 2.027(6) . ?
Fe1 C4 2.054(6) . ?
Fe1 C5 2.050(6) . ?
Fe1 C6 2.036(7) . ?
Fe1 C8 2.025(6) . ?
Fe1 C9 2.024(6) . ?
Fe1 C10 2.059(7) . ?
Fe1 C11 2.051(7) . ?
Fe1 C12 2.038(6) . ?
Fe2 C14 2.017(6) . ?
Fe2 C15 2.034(6) . ?
Fe2 C16 2.063(7) . ?
Fe2 C17 2.041(7) . ?
Fe2 C18 2.024(6) . ?
Fe2 C20 2.019(6) . ?
Fe2 C21 2.025(8) . ?
Fe2 C22 2.040(8) . ?
Fe2 C23 2.041(8) . ?
Fe2 C24 2.029(7) . ?
O1 Gd1 2.858(4) 2_566 ?
O1 C1 1.255(7) . ?
O2 Gd1 2.436(4) 2_566 ?
O2 C1 1.254(7) . ?
O3 C7 1.233(7) . ?
O4 H4 0.8200 . ?
O4 C7 1.288(7) . ?
O5 C13 1.251(7) . ?
O6 Gd1 2.364(4) 2_566 ?
O6 C13 1.254(7) . ?
O7 Gd1 2.414(4) 2_466 ?
O7 C19 1.264(7) . ?
O8 C19 1.278(8) . ?
N1 C25 1.309(8) . ?
N1 C29 1.361(8) . ?
N2 C30 1.357(8) . ?
N2 C34 1.313(8) . ?
C1 Gd1 3.017(6) 2_566 ?
C1 C2 1.480(8) . ?
C2 C3 1.423(8) . ?
C2 C6 1.433(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.420(9) . ?
C4 H4A 0.9300 . ?
C4 C5 1.397(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.418(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.464(9) . ?
C8 C9 1.415(9) . ?
C8 C12 1.426(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.408(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.424(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.406(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.483(8) . ?
C14 C15 1.421(9) . ?
C14 C18 1.437(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.425(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.406(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.464(9) . ?
C20 C21 1.409(9) . ?
C20 C24 1.425(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.430(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.394(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.400(11) . ?
C28 C29 1.391(9) . ?
C28 C35 1.436(11) . ?
C29 C30 1.438(9) . ?
C30 C31 1.412(8) . ?
C31 C32 1.393(10) . ?
C31 C36 1.414(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.359(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.343(12) . ?
C36 H36 0.9300 . ?

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 Gd1 O1 75.49(15) . 2_566 ?
O1 Gd1 O2 123.36(15) . 2_566 ?
O1 Gd1 O3 75.88(15) . . ?
O1 Gd1 O5 75.03(15) . . ?
O1 Gd1 O6 77.64(15) . 2_566 ?
O1 Gd1 O7 90.78(15) . 2_466 ?
O1 Gd1 N1 145.04(16) . . ?
O1 Gd1 N2 148.35(17) . . ?
O1 Gd1 C1 99.96(16) . 2_566 ?
O1 Gd1 C1 24.47(13) 2_566 2_566 ?
O2 Gd1 O1 48.02(13) 2_566 2_566 ?
O2 Gd1 O3 137.72(14) 2_566 . ?
O2 Gd1 N1 69.90(15) 2_566 . ?
O2 Gd1 N2 73.38(15) 2_566 . ?
O2 Gd1 C1 23.65(15) 2_566 2_566 ?
O3 Gd1 O1 126.56(13) . 2_566 ?
O3 Gd1 N1 117.83(16) . . ?
O3 Gd1 N2 75.07(16) . . ?
O3 Gd1 C1 135.50(15) . 2_566 ?
O5 Gd1 O1 70.55(13) . 2_566 ?
O5 Gd1 O2 81.79(15) . 2_566 ?
O5 Gd1 O3 140.02(15) . . ?
O5 Gd1 O6 130.87(14) . 2_566 ?
O5 Gd1 O7 81.31(15) . 2_466 ?
O5 Gd1 N1 75.56(15) . . ?
O5 Gd1 N2 136.52(16) . . ?
O5 Gd1 C1 76.58(15) . 2_566 ?
O6 Gd1 O1 63.46(13) 2_566 2_566 ?
O6 Gd1 O2 80.27(15) 2_566 2_566 ?
O6 Gd1 O3 66.90(14) 2_566 . ?
O6 Gd1 O7 139.12(16) 2_566 2_466 ?
O6 Gd1 N1 136.89(15) 2_566 . ?
O6 Gd1 N2 79.66(15) 2_566 . ?
O6 Gd1 C1 68.94(15) 2_566 2_566 ?
O7 Gd1 O1 150.96(14) 2_466 2_566 ?
O7 Gd1 O2 135.78(15) 2_466 2_566 ?
O7 Gd1 O3 72.27(15) 2_466 . ?
O7 Gd1 N1 66.40(15) 2_466 . ?
O7 Gd1 N2 92.13(15) 2_466 . ?
O7 Gd1 C1 151.87(16) 2_466 2_566 ?
N1 Gd1 O1 111.51(14) . 2_566 ?
N1 Gd1 C1 91.16(16) . 2_566 ?
N2 Gd1 O1 113.05(14) . 2_566 ?
N2 Gd1 N1 62.67(17) . . ?
N2 Gd1 C1 92.07(16) . 2_566 ?
C2 Fe1 C3 41.2(2) . . ?
C2 Fe1 C4 68.4(2) . . ?
C2 Fe1 C5 68.6(2) . . ?
C2 Fe1 C6 41.4(2) . . ?
C2 Fe1 C8 119.0(2) . . ?
C2 Fe1 C9 106.5(2) . . ?
C2 Fe1 C10 125.5(3) . . ?
C2 Fe1 C11 163.4(3) . . ?
C2 Fe1 C12 154.4(3) . . ?
C3 Fe1 C4 40.7(2) . . ?
C3 Fe1 C5 68.3(3) . . ?
C3 Fe1 C6 69.4(3) . . ?
C3 Fe1 C10 107.0(3) . . ?
C3 Fe1 C11 126.1(3) . . ?
C3 Fe1 C12 163.6(3) . . ?
C4 Fe1 C10 120.3(3) . . ?
C5 Fe1 C4 39.8(3) . . ?
C5 Fe1 C10 154.4(3) . . ?
C5 Fe1 C11 120.6(3) . . ?
C6 Fe1 C4 68.1(3) . . ?
C6 Fe1 C5 40.6(2) . . ?
C6 Fe1 C10 163.5(3) . . ?
C6 Fe1 C11 154.3(3) . . ?
C6 Fe1 C12 119.7(3) . . ?
C8 Fe1 C3 153.4(2) . . ?
C8 Fe1 C4 164.4(3) . . ?
C8 Fe1 C5 127.4(3) . . ?
C8 Fe1 C6 107.5(3) . . ?
C8 Fe1 C10 68.1(3) . . ?
C8 Fe1 C11 68.1(3) . . ?
C8 Fe1 C12 41.1(2) . . ?
C9 Fe1 C3 118.3(3) . . ?
C9 Fe1 C4 153.7(3) . . ?
C9 Fe1 C5 164.5(3) . . ?
C9 Fe1 C6 126.1(3) . . ?
C9 Fe1 C8 40.9(2) . . ?
C9 Fe1 C10 40.3(3) . . ?
C9 Fe1 C11 68.2(3) . . ?
C9 Fe1 C12 68.9(3) . . ?
C11 Fe1 C4 108.9(3) . . ?
C11 Fe1 C10 40.5(3) . . ?
C12 Fe1 C4 126.9(3) . . ?
C12 Fe1 C5 108.8(3) . . ?
C12 Fe1 C10 68.2(3) . . ?
C12 Fe1 C11 40.2(3) . . ?
C14 Fe2 C15 41.1(2) . . ?
C14 Fe2 C16 68.7(2) . . ?
C14 Fe2 C17 69.1(3) . . ?
C14 Fe2 C18 41.6(2) . . ?
C14 Fe2 C20 158.4(3) . . ?
C14 Fe2 C21 121.3(3) . . ?
C14 Fe2 C22 106.0(3) . . ?
C14 Fe2 C23 121.5(3) . . ?
C14 Fe2 C24 157.7(3) . . ?
C15 Fe2 C16 40.7(3) . . ?
C15 Fe2 C17 68.0(3) . . ?
C15 Fe2 C22 123.8(3) . . ?
C15 Fe2 C23 109.0(3) . . ?
C17 Fe2 C16 39.5(3) . . ?
C18 Fe2 C15 68.7(3) . . ?
C18 Fe2 C16 67.5(3) . . ?
C18 Fe2 C17 40.5(3) . . ?
C18 Fe2 C21 105.2(3) . . ?
C18 Fe2 C22 121.2(3) . . ?
C18 Fe2 C23 157.2(3) . . ?
C18 Fe2 C24 160.2(3) . . ?
C20 Fe2 C15 159.2(3) . . ?
C20 Fe2 C16 123.1(3) . . ?
C20 Fe2 C17 107.6(3) . . ?
C20 Fe2 C18 122.1(3) . . ?
C20 Fe2 C21 40.8(3) . . ?
C20 Fe2 C22 68.3(3) . . ?
C20 Fe2 C23 68.4(3) . . ?
C20 Fe2 C24 41.2(3) . . ?
C21 Fe2 C15 159.3(3) . . ?
C21 Fe2 C16 157.0(3) . . ?
C21 Fe2 C17 121.0(3) . . ?
C21 Fe2 C22 41.2(3) . . ?
C21 Fe2 C23 68.6(3) . . ?
C21 Fe2 C24 68.8(3) . . ?
C22 Fe2 C16 161.4(3) . . ?
C22 Fe2 C17 157.2(4) . . ?
C22 Fe2 C23 39.8(3) . . ?
C23 Fe2 C16 126.5(3) . . ?
C23 Fe2 C17 161.5(3) . . ?
C24 Fe2 C15 123.5(3) . . ?
C24 Fe2 C16 110.3(3) . . ?
C24 Fe2 C17 125.2(3) . . ?
C24 Fe2 C22 67.4(3) . . ?
C24 Fe2 C23 40.0(3) . . ?
Gd1 O1 Gd1 104.51(15) . 2_566 ?
C1 O1 Gd1 84.9(3) . 2_566 ?
C1 O1 Gd1 170.6(4) . . ?
C1 O2 Gd1 105.1(4) . 2_566 ?
C7 O3 Gd1 142.8(4) . . ?
C7 O4 H4 109.5 . . ?
C13 O5 Gd1 136.2(4) . . ?
C13 O6 Gd1 140.1(4) . 2_566 ?
C19 O7 Gd1 131.4(4) . 2_466 ?
C25 N1 Gd1 123.1(4) . . ?
C25 N1 C29 117.2(6) . . ?
C29 N1 Gd1 119.4(4) . . ?
C30 N2 Gd1 121.4(4) . . ?
C34 N2 Gd1 120.5(4) . . ?
C34 N2 C30 118.1(5) . . ?
O1 C1 Gd1 70.6(3) . 2_566 ?
O1 C1 C2 119.3(5) . . ?
O2 C1 Gd1 51.2(3) . 2_566 ?
O2 C1 O1 121.4(5) . . ?
O2 C1 C2 119.2(5) . . ?
C2 C1 Gd1 166.8(4) . 2_566 ?
C1 C2 Fe1 124.7(4) . . ?
C3 C2 Fe1 69.7(3) . . ?
C3 C2 C1 126.8(5) . . ?
C3 C2 C6 108.1(5) . . ?
C6 C2 Fe1 70.0(3) . . ?
C6 C2 C1 125.1(6) . . ?
Fe1 C3 H3 125.5 . . ?
C2 C3 Fe1 69.1(3) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 Fe1 70.7(3) . . ?
C4 C3 C2 107.3(5) . . ?
C4 C3 H3 126.4 . . ?
Fe1 C4 H4A 127.4 . . ?
C3 C4 Fe1 68.6(3) . . ?
C3 C4 H4A 125.6 . . ?
C5 C4 Fe1 69.9(4) . . ?
C5 C4 C3 108.7(6) . . ?
C5 C4 H4A 125.6 . . ?
Fe1 C5 H5 126.6 . . ?
C4 C5 Fe1 70.3(4) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 C6 108.9(6) . . ?
C6 C5 Fe1 69.2(4) . . ?
C6 C5 H5 125.6 . . ?
Fe1 C6 H6 126.2 . . ?
C2 C6 Fe1 68.6(3) . . ?
C2 C6 H6 126.5 . . ?
C5 C6 Fe1 70.2(4) . . ?
C5 C6 C2 107.0(6) . . ?
C5 C6 H6 126.5 . . ?
O3 C7 O4 123.4(6) . . ?
O3 C7 C8 121.0(5) . . ?
O4 C7 C8 115.6(6) . . ?
C7 C8 Fe1 121.1(4) . . ?
C9 C8 Fe1 69.5(3) . . ?
C9 C8 C7 125.6(6) . . ?
C9 C8 C12 108.0(6) . . ?
C12 C8 Fe1 70.0(3) . . ?
C12 C8 C7 126.1(6) . . ?
Fe1 C9 H9 124.9 . . ?
C8 C9 Fe1 69.6(3) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 Fe1 71.2(4) . . ?
C10 C9 C8 108.3(6) . . ?
C10 C9 H9 125.8 . . ?
Fe1 C10 H10 127.4 . . ?
C9 C10 Fe1 68.5(4) . . ?
C9 C10 H10 126.2 . . ?
C9 C10 C11 107.6(6) . . ?
C11 C10 Fe1 69.4(4) . . ?
C11 C10 H10 126.2 . . ?
Fe1 C11 H11 126.5 . . ?
C10 C11 Fe1 70.0(4) . . ?
C10 C11 H11 125.7 . . ?
C12 C11 Fe1 69.4(4) . . ?
C12 C11 C10 108.6(6) . . ?
C12 C11 H11 125.7 . . ?
Fe1 C12 H12 125.9 . . ?
C8 C12 Fe1 69.0(3) . . ?
C8 C12 H12 126.3 . . ?
C11 C12 Fe1 70.4(4) . . ?
C11 C12 C8 107.5(6) . . ?
C11 C12 H12 126.3 . . ?
O5 C13 O6 126.6(5) . . ?
O5 C13 C14 117.6(5) . . ?
O6 C13 C14 115.8(5) . . ?
C13 C14 Fe2 121.3(4) . . ?
C15 C14 Fe2 70.1(3) . . ?
C15 C14 C13 125.7(6) . . ?
C15 C14 C18 106.5(5) . . ?
C18 C14 Fe2 69.4(3) . . ?
C18 C14 C13 127.7(6) . . ?
Fe2 C15 H15 126.0 . . ?
C14 C15 Fe2 68.8(3) . . ?
C14 C15 H15 125.9 . . ?
C14 C15 C16 108.1(6) . . ?
C16 C15 Fe2 70.7(4) . . ?
C16 C15 H15 125.9 . . ?
Fe2 C16 H16 127.8 . . ?
C15 C16 Fe2 68.6(4) . . ?
C15 C16 H16 125.8 . . ?
C17 C16 Fe2 69.4(4) . . ?
C17 C16 C15 108.3(6) . . ?
C17 C16 H16 125.8 . . ?
Fe2 C17 H17 125.8 . . ?
C16 C17 Fe2 71.1(4) . . ?
C16 C17 H17 125.6 . . ?
C16 C17 C18 108.9(6) . . ?
C18 C17 Fe2 69.1(4) . . ?
C18 C17 H17 125.6 . . ?
Fe2 C18 H18 126.3 . . ?
C14 C18 Fe2 68.9(3) . . ?
C14 C18 H18 125.9 . . ?
C17 C18 Fe2 70.4(4) . . ?
C17 C18 C14 108.2(6) . . ?
C17 C18 H18 125.9 . . ?
O7 C19 O8 124.7(6) . . ?
O7 C19 C20 118.8(6) . . ?
O8 C19 C20 116.5(6) . . ?
C19 C20 Fe2 122.9(5) . . ?
C21 C20 Fe2 69.8(4) . . ?
C21 C20 C19 127.9(6) . . ?
C21 C20 C24 107.8(6) . . ?
C24 C20 Fe2 69.8(4) . . ?
C24 C20 C19 124.2(6) . . ?
Fe2 C21 H21 125.6 . . ?
C20 C21 Fe2 69.4(4) . . ?
C20 C21 H21 126.6 . . ?
C20 C21 C22 106.8(7) . . ?
C22 C21 Fe2 70.0(5) . . ?
C22 C21 H21 126.6 . . ?
Fe2 C22 H22 126.9 . . ?
C21 C22 Fe2 68.8(4) . . ?
C21 C22 H22 125.7 . . ?
C23 C22 Fe2 70.1(5) . . ?
C23 C22 C21 108.6(7) . . ?
C23 C22 H22 125.7 . . ?
Fe2 C23 H23 126.2 . . ?
C22 C23 Fe2 70.1(5) . . ?
C22 C23 H23 125.7 . . ?
C24 C23 Fe2 69.6(4) . . ?
C24 C23 C22 108.5(7) . . ?
C24 C23 H23 125.7 . . ?
Fe2 C24 H24 126.2 . . ?
C20 C24 Fe2 69.0(4) . . ?
C20 C24 H24 125.9 . . ?
C23 C24 Fe2 70.5(4) . . ?
C23 C24 C20 108.2(7) . . ?
C23 C24 H24 125.9 . . ?
N1 C25 H25 118.0 . . ?
N1 C25 C26 124.1(7) . . ?
C26 C25 H25 118.0 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(7) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(7) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C35 122.6(7) . . ?
C29 C28 C27 118.1(7) . . ?
C29 C28 C35 119.3(7) . . ?
N1 C29 C28 122.7(6) . . ?
N1 C29 C30 117.3(5) . . ?
C28 C29 C30 120.0(6) . . ?
N2 C30 C29 119.1(5) . . ?
N2 C30 C31 121.9(6) . . ?
C31 C30 C29 119.0(6) . . ?
C30 C31 C36 119.3(7) . . ?
C32 C31 C30 117.2(7) . . ?
C32 C31 C36 123.5(7) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 118.0(7) . . ?
C34 C33 H33 121.0 . . ?
N2 C34 C33 124.2(7) . . ?
N2 C34 H34 117.9 . . ?
C33 C34 H34 117.9 . . ?
C28 C35 H35 119.7 . . ?
C36 C35 C28 120.6(7) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.1 . . ?
C35 C36 C31 121.8(7) . . ?
C35 C36 H36 119.1 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160122e
_database_code_depnum_ccdc_archive 'CCDC 1568757'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C80 H80 Fe6 La4 O32), 0.5(H4 O2)'
_chemical_formula_sum            'C40 H42 Fe3 La2 O17'
_chemical_formula_weight         1240.10
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.2058(12)
_cell_length_b                   10.2498(9)
_cell_length_c                   17.3112(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.7080(10)
_cell_angle_gamma                90
_cell_volume                     1988.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3657
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.332
_cell_measurement_theta_min      2.178
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.641
_exptl_absorpt_coefficient_mu    3.250
_exptl_absorpt_correction_T_max  0.8289
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12457
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         2.177
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3552
_reflns_number_total             4907
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.588
_refine_diff_density_min         -2.632
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4907
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0904P)²+32.5922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1938
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C20-C19 = C19-C20A
 1.55 with sigma of 0.02
 O8-H8
 0.85 with sigma of 0.01
 C19-H8
 1.885408 with sigma of 0.02
 La1-H8
 2.840286 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O8 \\sim C19 \\sim C20 \\sim C20A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Sof(H19C)=Sof(H19D)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=FVAR(1)
 Fixed Sof: H9A(0.5) H9B(0.5)
5.a Free rotating group:
 O9(H9A,H9B)
5.b Rotating group:
 O7(H7A,H7B)
5.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C19(H19C,H19D)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.56479(4) 0.46839(4) 0.62280(3) 0.01815(16) Uani 1 1 d D . . . .
Fe1 Fe 0.49398(14) 0.22499(16) 0.90094(10) 0.0387(4) Uani 1 1 d . . . . .
Fe2 Fe 0.5000 0.0000 0.5000 0.0384(5) Uani 1 2 d S T P . .
O1 O 0.7890(7) 0.3951(8) 0.9640(5) 0.0454(19) Uani 1 1 d . . . . .
O2 O 0.7206(8) 0.4871(9) 0.8577(5) 0.048(2) Uani 1 1 d . . . . .
O3 O 0.6244(7) 0.2868(9) 0.6948(5) 0.053(2) Uani 1 1 d . . . . .
O4 O 0.4375(7) 0.3427(9) 0.7051(5) 0.054(2) Uani 1 1 d . . . . .
O5 O 0.4630(8) 0.3542(9) 0.5361(6) 0.056(2) Uani 1 1 d . . . . .
O6 O 0.3898(8) 0.3273(8) 0.4187(5) 0.055(2) Uani 1 1 d . . . . .
O7 O 0.3768(7) 0.5799(9) 0.6179(5) 0.050(2) Uani 1 1 d . . . . .
H7A H 0.3385 0.5656 0.6595 0.076 Uiso 1 1 d GR . . . .
H7B H 0.3354 0.5524 0.5793 0.076 Uiso 1 1 d GR . . . .
O8 O 0.5812(9) 0.5750(10) 0.7405(5) 0.059(2) Uani 1 1 d D U . . .
H8 H 0.629(7) 0.538(5) 0.773(2) 0.088 Uiso 1 1 d DR . . . .
C1 C 0.7003(10) 0.4224(10) 0.9207(6) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.5797(9) 0.3854(12) 0.9422(7) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.5491(11) 0.3018(11) 1.0042(7) 0.045(3) Uani 1 1 d . . . . .
H3 H 0.6020 0.2633 1.0392 0.054 Uiso 1 1 calc R . . . .
C4 C 0.4227(11) 0.2876(14) 1.0031(8) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.3786 0.2381 1.0375 0.065 Uiso 1 1 calc R . . . .
C5 C 0.3763(11) 0.3600(12) 0.9420(8) 0.051(3) Uani 1 1 d . . . . .
H5 H 0.2958 0.3670 0.9287 0.061 Uiso 1 1 calc R . . . .
C6 C 0.4719(11) 0.4217(10) 0.9030(7) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.4655 0.4756 0.8600 0.050 Uiso 1 1 calc R . . . .
C7 C 0.5248(10) 0.2706(12) 0.7261(7) 0.043(3) Uani 1 1 d . . . . .
C8 C 0.5132(10) 0.1734(11) 0.7884(7) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.6088(11) 0.1205(11) 0.8329(7) 0.044(3) Uani 1 1 d . . . . .
H9 H 0.6897 0.1360 0.8256 0.053 Uiso 1 1 calc R . . . .
C10 C 0.5583(11) 0.0389(12) 0.8913(8) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.6001 -0.0071 0.9292 0.059 Uiso 1 1 calc R . . . .
C11 C 0.4311(11) 0.0416(12) 0.8804(7) 0.048(3) Uani 1 1 d . . . . .
H11 H 0.3763 -0.0050 0.9094 0.058 Uiso 1 1 calc R . . . .
C12 C 0.4031(11) 0.1257(12) 0.8191(8) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.3268 0.1469 0.8015 0.059 Uiso 1 1 calc R . . . .
C13 C 0.4142(8) 0.2845(10) 0.4846(6) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.3804(9) 0.1483(11) 0.5016(7) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.3865(11) 0.0875(12) 0.5766(7) 0.045(3) Uani 1 1 d . . . . .
H15 H 0.4074 0.1276 0.6230 0.054 Uiso 1 1 calc R . . . .
C16 C 0.3541(12) -0.0473(13) 0.5660(10) 0.060(4) Uani 1 1 d . . . . .
H16 H 0.3501 -0.1101 0.6047 0.072 Uiso 1 1 calc R . . . .
C17 C 0.3291(10) -0.0682(12) 0.4853(9) 0.052(3) Uani 1 1 d . . . . .
H17 H 0.3067 -0.1468 0.4625 0.062 Uiso 1 1 calc R . . . .
C18 C 0.3449(10) 0.0537(11) 0.4462(8) 0.048(3) Uani 1 1 d . . . . .
H18 H 0.3337 0.0682 0.3936 0.057 Uiso 1 1 calc R . . . .
C19 C 0.5647(17) 0.7090(18) 0.7601(12) 0.101(4) Uani 1 1 d D U . . .
H19A H 0.5248 0.7089 0.8096 0.121 Uiso 0.41(3) 1 calc R . . A -1
H19B H 0.5073 0.7428 0.7228 0.121 Uiso 0.41(3) 1 calc R . . A -1
H19C H 0.6411 0.7482 0.7482 0.121 Uiso 0.59(3) 1 calc R . . A 1
H19D H 0.5615 0.7077 0.8161 0.121 Uiso 0.59(3) 1 calc R . . A 1
C20 C 0.474(3) 0.816(3) 0.738(2) 0.114(6) Uani 0.59(3) 1 d D U . A 1
H20A H 0.4229 0.7838 0.6972 0.171 Uiso 0.59(3) 1 calc GR . . A 1
H20B H 0.5164 0.8913 0.7199 0.171 Uiso 0.59(3) 1 calc GR . . A 1
H20C H 0.4277 0.8381 0.7818 0.171 Uiso 0.59(3) 1 calc GR . . A 1
C20A C 0.6626(17) 0.812(4) 0.767(3) 0.103(7) Uani 0.41(3) 1 d D U . A -1
H20D H 0.7336 0.7738 0.7885 0.155 Uiso 0.41(3) 1 calc GR . . A -1
H20E H 0.6363 0.8819 0.7997 0.155 Uiso 0.41(3) 1 calc GR . . A -1
H20F H 0.6795 0.8466 0.7165 0.155 Uiso 0.41(3) 1 calc GR . . A -1
O9 O 0.2500 0.4870(16) 0.7500 0.074(4) Uani 1 2 d S T P . .
H9A H 0.3038 0.4289 0.7467 0.110 Uiso 0.5 1 d G . . . .
H9B H 0.1965 0.4734 0.7157 0.110 Uiso 0.5 1 d G . . . .


_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
La1 O1 2.359(8) 2_656 ?
La1 O2 2.432(9) 2_656 ?
La1 O3 2.333(8) . ?
La1 O4 2.403(9) . ?
La1 O5 2.209(9) . ?
La1 O6 2.274(8) 3_666 ?
La1 O7 2.397(8) . ?
La1 O8 2.318(9) . ?
La1 C1 2.787(11) 2_656 ?
La1 C7 2.744(12) . ?
Fe1 C2 2.029(11) . ?
Fe1 C3 2.042(11) . ?
Fe1 C4 2.052(13) . ?
Fe1 C5 2.045(12) . ?
Fe1 C6 2.032(10) . ?
Fe1 C8 2.033(12) . ?
Fe1 C9 2.056(12) . ?
Fe1 C10 2.046(12) . ?
Fe1 C11 2.037(12) . ?
Fe1 C12 2.011(12) . ?
Fe2 C14 2.027(10) 3_656 ?
Fe2 C14 2.027(10) . ?
Fe2 C15 2.055(12) . ?
Fe2 C15 2.055(12) 3_656 ?
Fe2 C16 2.064(13) . ?
Fe2 C16 2.064(13) 3_656 ?
Fe2 C17 2.052(12) 3_656 ?
Fe2 C17 2.052(12) . ?
Fe2 C18 2.038(12) . ?
Fe2 C18 2.038(12) 3_656 ?
O1 La1 2.359(8) 2_656 ?
O1 C1 1.268(13) . ?
O2 La1 2.432(8) 2_656 ?
O2 C1 1.299(13) . ?
O3 C7 1.258(14) . ?
O4 C7 1.275(14) . ?
O5 C13 1.262(13) . ?
O6 La1 2.274(8) 3_666 ?
O6 C13 1.249(13) . ?
O7 H7A 0.8563 . ?
O7 H7B 0.8565 . ?
O8 H8 0.862(10) . ?
O8 C19 1.427(19) . ?
C1 La1 2.787(11) 2_656 ?
C1 C2 1.457(15) . ?
C2 C3 1.420(16) . ?
C2 C6 1.426(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.423(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.422(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.474(16) . ?
C8 C9 1.421(16) . ?
C8 C12 1.435(16) . ?
C9 H9 0.9300 . ?
C9 C10 1.433(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.435(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.476(15) . ?
C14 C15 1.442(16) . ?
C14 C18 1.417(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.440(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.44(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.433(18) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C20 1.535(12) . ?
C19 C20A 1.529(19) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
O9 H9A 0.8499 . ?
O9 H9B 0.8499 . ?

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 La1 O2 54.6(3) 2_656 2_656 ?
O1 La1 O4 129.0(3) 2_656 . ?
O1 La1 O7 138.2(3) 2_656 . ?
O1 La1 C1 26.9(3) 2_656 2_656 ?
O1 La1 C7 107.5(3) 2_656 . ?
O2 La1 C1 27.8(3) 2_656 2_656 ?
O2 La1 C7 97.9(3) 2_656 . ?
O3 La1 O1 83.7(3) . 2_656 ?
O3 La1 O2 73.3(3) . 2_656 ?
O3 La1 O4 54.8(3) . . ?
O3 La1 O7 130.2(3) . . ?
O3 La1 C1 75.2(3) . 2_656 ?
O3 La1 C7 27.2(3) . . ?
O4 La1 O2 123.6(3) . 2_656 ?
O4 La1 C1 129.7(3) . 2_656 ?
O4 La1 C7 27.7(3) . . ?
O5 La1 O1 75.9(3) . 2_656 ?
O5 La1 O2 129.6(3) . 2_656 ?
O5 La1 O3 94.7(3) . . ?
O5 La1 O4 79.3(3) . . ?
O5 La1 O6 112.9(3) . 3_666 ?
O5 La1 O7 77.4(3) . . ?
O5 La1 O8 151.9(4) . . ?
O5 La1 C1 102.0(3) . 2_656 ?
O5 La1 C7 88.0(4) . . ?
O6 La1 O1 86.1(3) 3_666 2_656 ?
O6 La1 O2 75.3(3) 3_666 2_656 ?
O6 La1 O3 147.1(3) 3_666 . ?
O6 La1 O4 144.9(3) 3_666 . ?
O6 La1 O7 75.5(3) 3_666 . ?
O6 La1 O8 80.1(4) 3_666 . ?
O6 La1 C1 81.6(3) 3_666 2_656 ?
O6 La1 C7 157.7(4) 3_666 . ?
O7 La1 O2 146.6(3) . 2_656 ?
O7 La1 O4 75.5(3) . . ?
O7 La1 C1 154.6(3) . 2_656 ?
O7 La1 C7 103.0(3) . . ?
O8 La1 O1 131.4(3) . 2_656 ?
O8 La1 O2 76.9(3) . 2_656 ?
O8 La1 O3 83.6(3) . . ?
O8 La1 O4 76.9(4) . . ?
O8 La1 O7 82.3(3) . . ?
O8 La1 C1 104.6(3) . 2_656 ?
O8 La1 C7 77.7(4) . . ?
C7 La1 C1 102.3(3) . 2_656 ?
C2 Fe1 C3 40.8(5) . . ?
C2 Fe1 C4 68.3(5) . . ?
C2 Fe1 C5 68.5(5) . . ?
C2 Fe1 C6 41.1(5) . . ?
C2 Fe1 C8 119.5(5) . . ?
C2 Fe1 C9 109.1(5) . . ?
C2 Fe1 C10 128.2(5) . . ?
C2 Fe1 C11 166.0(5) . . ?
C3 Fe1 C4 40.7(5) . . ?
C3 Fe1 C5 67.9(5) . . ?
C3 Fe1 C9 121.2(5) . . ?
C3 Fe1 C10 109.1(5) . . ?
C4 Fe1 C9 155.4(5) . . ?
C5 Fe1 C4 39.6(5) . . ?
C5 Fe1 C9 164.2(5) . . ?
C5 Fe1 C10 152.7(5) . . ?
C6 Fe1 C3 68.8(5) . . ?
C6 Fe1 C4 68.0(5) . . ?
C6 Fe1 C5 40.8(5) . . ?
C6 Fe1 C8 106.8(5) . . ?
C6 Fe1 C9 127.2(5) . . ?
C6 Fe1 C10 165.8(5) . . ?
C6 Fe1 C11 151.3(5) . . ?
C8 Fe1 C3 154.8(5) . . ?
C8 Fe1 C4 162.6(5) . . ?
C8 Fe1 C5 125.8(5) . . ?
C8 Fe1 C9 40.7(4) . . ?
C8 Fe1 C10 68.8(5) . . ?
C8 Fe1 C11 68.5(5) . . ?
C10 Fe1 C4 120.2(6) . . ?
C10 Fe1 C9 40.9(5) . . ?
C11 Fe1 C3 127.5(5) . . ?
C11 Fe1 C4 107.6(5) . . ?
C11 Fe1 C5 117.5(5) . . ?
C11 Fe1 C9 68.7(5) . . ?
C11 Fe1 C10 41.2(5) . . ?
C12 Fe1 C2 153.0(5) . . ?
C12 Fe1 C3 163.1(5) . . ?
C12 Fe1 C4 124.5(5) . . ?
C12 Fe1 C5 105.3(5) . . ?
C12 Fe1 C6 117.0(5) . . ?
C12 Fe1 C8 41.6(5) . . ?
C12 Fe1 C9 69.4(5) . . ?
C12 Fe1 C10 69.3(5) . . ?
C12 Fe1 C11 40.4(5) . . ?
C14 Fe2 C14 180.0 3_656 . ?
C14 Fe2 C15 138.6(5) . 3_656 ?
C14 Fe2 C15 138.6(5) 3_656 . ?
C14 Fe2 C15 41.4(5) . . ?
C14 Fe2 C15 41.4(5) 3_656 3_656 ?
C14 Fe2 C16 68.9(5) 3_656 3_656 ?
C14 Fe2 C16 68.9(5) . . ?
C14 Fe2 C16 111.1(5) 3_656 . ?
C14 Fe2 C16 111.1(5) . 3_656 ?
C14 Fe2 C17 111.0(5) 3_656 . ?
C14 Fe2 C17 69.0(5) 3_656 3_656 ?
C14 Fe2 C17 69.0(5) . . ?
C14 Fe2 C17 111.0(5) . 3_656 ?
C14 Fe2 C18 40.8(5) 3_656 3_656 ?
C14 Fe2 C18 139.2(5) 3_656 . ?
C14 Fe2 C18 40.8(5) . . ?
C14 Fe2 C18 139.2(5) . 3_656 ?
C15 Fe2 C15 180.0 . 3_656 ?
C15 Fe2 C16 40.9(5) . . ?
C15 Fe2 C16 139.1(5) 3_656 . ?
C15 Fe2 C16 139.1(5) . 3_656 ?
C15 Fe2 C16 40.9(5) 3_656 3_656 ?
C16 Fe2 C16 180.0 3_656 . ?
C17 Fe2 C15 110.8(5) 3_656 . ?
C17 Fe2 C15 110.8(5) . 3_656 ?
C17 Fe2 C15 69.2(5) 3_656 3_656 ?
C17 Fe2 C15 69.2(5) . . ?
C17 Fe2 C16 40.9(6) 3_656 3_656 ?
C17 Fe2 C16 139.1(6) 3_656 . ?
C17 Fe2 C16 40.9(6) . . ?
C17 Fe2 C16 139.1(6) . 3_656 ?
C17 Fe2 C17 180.0 . 3_656 ?
C18 Fe2 C15 69.3(5) 3_656 3_656 ?
C18 Fe2 C15 69.3(5) . . ?
C18 Fe2 C15 110.7(5) . 3_656 ?
C18 Fe2 C15 110.7(5) 3_656 . ?
C18 Fe2 C16 68.9(6) 3_656 3_656 ?
C18 Fe2 C16 111.1(6) . 3_656 ?
C18 Fe2 C16 111.1(6) 3_656 . ?
C18 Fe2 C16 68.9(6) . . ?
C18 Fe2 C17 139.0(5) 3_656 . ?
C18 Fe2 C17 139.0(5) . 3_656 ?
C18 Fe2 C17 41.0(5) . . ?
C18 Fe2 C17 41.0(5) 3_656 3_656 ?
C18 Fe2 C18 180.0 3_656 . ?
C1 O1 La1 95.7(7) . 2_656 ?
C1 O2 La1 91.5(7) . 2_656 ?
C7 O3 La1 94.9(7) . . ?
C7 O4 La1 91.2(7) . . ?
C13 O5 La1 174.6(8) . . ?
C13 O6 La1 124.4(7) . 3_666 ?
La1 O7 H7A 109.8 . . ?
La1 O7 H7B 109.8 . . ?
H7A O7 H7B 109.1 . . ?
La1 O8 H8 114.1(15) . . ?
C19 O8 La1 130.9(10) . . ?
C19 O8 H8 110(2) . . ?
O1 C1 La1 57.4(6) . 2_656 ?
O1 C1 O2 117.7(10) . . ?
O1 C1 C2 121.0(10) . . ?
O2 C1 La1 60.8(6) . 2_656 ?
O2 C1 C2 121.3(10) . . ?
C2 C1 La1 174.6(8) . 2_656 ?
C1 C2 Fe1 123.9(8) . . ?
C3 C2 Fe1 70.1(6) . . ?
C3 C2 C1 125.7(11) . . ?
C3 C2 C6 107.8(10) . . ?
C6 C2 Fe1 69.5(6) . . ?
C6 C2 C1 126.4(11) . . ?
Fe1 C3 H3 126.2 . . ?
C2 C3 Fe1 69.1(6) . . ?
C2 C3 H3 126.3 . . ?
C2 C3 C4 107.5(11) . . ?
C4 C3 Fe1 70.0(7) . . ?
C4 C3 H3 126.3 . . ?
Fe1 C4 H4 126.7 . . ?
C3 C4 Fe1 69.3(7) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 Fe1 69.9(8) . . ?
C5 C4 C3 108.6(11) . . ?
C5 C4 H4 125.7 . . ?
Fe1 C5 H5 126.4 . . ?
C4 C5 Fe1 70.5(8) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 C6 108.8(11) . . ?
C6 C5 Fe1 69.1(6) . . ?
C6 C5 H5 125.6 . . ?
Fe1 C6 H6 125.8 . . ?
C2 C6 Fe1 69.4(6) . . ?
C2 C6 H6 126.4 . . ?
C5 C6 Fe1 70.1(7) . . ?
C5 C6 C2 107.3(11) . . ?
C5 C6 H6 126.4 . . ?
O3 C7 La1 57.9(6) . . ?
O3 C7 O4 118.8(11) . . ?
O3 C7 C8 119.4(10) . . ?
O4 C7 La1 61.1(6) . . ?
O4 C7 C8 121.7(10) . . ?
C8 C7 La1 172.8(8) . . ?
C7 C8 Fe1 122.4(8) . . ?
C9 C8 Fe1 70.5(7) . . ?
C9 C8 C7 125.6(10) . . ?
C9 C8 C12 108.4(10) . . ?
C12 C8 Fe1 68.4(7) . . ?
C12 C8 C7 125.8(11) . . ?
Fe1 C9 H9 127.4 . . ?
C8 C9 Fe1 68.8(7) . . ?
C8 C9 H9 126.2 . . ?
C8 C9 C10 107.6(11) . . ?
C10 C9 Fe1 69.2(7) . . ?
C10 C9 H9 126.2 . . ?
Fe1 C10 H10 126.2 . . ?
C9 C10 Fe1 69.9(7) . . ?
C9 C10 H10 126.4 . . ?
C9 C10 C11 107.3(11) . . ?
C11 C10 Fe1 69.1(7) . . ?
C11 C10 H10 126.4 . . ?
Fe1 C11 H11 127.5 . . ?
C10 C11 Fe1 69.8(7) . . ?
C10 C11 H11 125.5 . . ?
C12 C11 Fe1 68.8(7) . . ?
C12 C11 C10 108.9(11) . . ?
C12 C11 H11 125.5 . . ?
Fe1 C12 H12 124.7 . . ?
C8 C12 Fe1 70.1(7) . . ?
C8 C12 H12 126.1 . . ?
C11 C12 Fe1 70.8(7) . . ?
C11 C12 C8 107.7(11) . . ?
C11 C12 H12 126.1 . . ?
O5 C13 C14 120.3(11) . . ?
O6 C13 O5 122.3(10) . . ?
O6 C13 C14 117.4(10) . . ?
C13 C14 Fe2 122.4(7) . . ?
C15 C14 Fe2 70.3(6) . . ?
C15 C14 C13 125.4(11) . . ?
C18 C14 Fe2 70.0(6) . . ?
C18 C14 C13 125.7(11) . . ?
C18 C14 C15 108.8(10) . . ?
Fe2 C15 H15 126.8 . . ?
C14 C15 Fe2 68.3(6) . . ?
C14 C15 H15 126.5 . . ?
C16 C15 Fe2 69.9(7) . . ?
C16 C15 C14 106.9(11) . . ?
C16 C15 H15 126.5 . . ?
Fe2 C16 H16 127.4 . . ?
C15 C16 Fe2 69.2(7) . . ?
C15 C16 H16 125.9 . . ?
C17 C16 Fe2 69.1(8) . . ?
C17 C16 C15 108.2(12) . . ?
C17 C16 H16 125.9 . . ?
Fe2 C17 H17 126.5 . . ?
C16 C17 Fe2 70.0(7) . . ?
C16 C17 H17 126.1 . . ?
C18 C17 Fe2 69.0(7) . . ?
C18 C17 C16 107.8(11) . . ?
C18 C17 H17 126.1 . . ?
Fe2 C18 H18 126.5 . . ?
C14 C18 Fe2 69.2(6) . . ?
C14 C18 C17 108.2(12) . . ?
C14 C18 H18 125.9 . . ?
C17 C18 Fe2 70.0(7) . . ?
C17 C18 H18 125.9 . . ?
O8 C19 H19A 105.8 . . ?
O8 C19 H19B 105.8 . . ?
O8 C19 H19C 103.4 . . ?
O8 C19 H19D 103.4 . . ?
O8 C19 C20 135(2) . . ?
O8 C19 C20A 126(2) . . ?
H19A C19 H19B 106.2 . . ?
H19A C19 H19C 127.3 . . ?
H19A C19 H19D 25.3 . . ?
H19B C19 H19C 106.8 . . ?
H19B C19 H19D 129.6 . . ?
H19C C19 H19D 105.2 . . ?
C20 C19 H19A 85.1 . . ?
C20 C19 H19B 31.5 . . ?
C20 C19 H19C 103.4 . . ?
C20 C19 H19D 103.4 . . ?
C20A C19 H19A 105.8 . . ?
C20A C19 H19B 105.8 . . ?
C20A C19 H19C 25.1 . . ?
C20A C19 H19D 88.2 . . ?
C20A C19 C20 90(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
H9A O9 H9B 109.5 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150928c
_database_code_depnum_ccdc_archive 'CCDC 1469577'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-04-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H26 Eu2 Fe3 O13, 0.31(C2 H6 O)'
_chemical_formula_sum            'C36.62 H27.86 Eu2 Fe3 O13.31'
_chemical_formula_weight         1152.31
_chemical_melting_point          ?
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'
Eu Eu -0.1578 3.6682 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7692(12)
_cell_length_b                   10.8892(9)
_cell_length_c                   21.5846(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.5010(10)
_cell_angle_gamma                90
_cell_volume                     3471.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3700
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.626
_cell_measurement_theta_min      2.324
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.429
_exptl_absorpt_coefficient_mu    4.856
_exptl_absorpt_correction_T_max  0.6974
_exptl_absorpt_correction_T_min  0.4287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21791
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.392
_diffrn_reflns_theta_min         2.324
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5060
_reflns_number_total             8593
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.693
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8593
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C38-O14
 1.42 with sigma of 0.02
 C38-C37
 1.52 with sigma of 0.02
 H14-O13
 2.84 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C38 \\sim O14 \\sim C37: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(O13) \\sim Ueq, : with sigma of 0.05 and sigma for terminal atoms of 0.05
Uanis(O14) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(O14)=Sof(H14)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=FVAR(1)
5.a Rotating group:
 O13(H13A,H13B)
5.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
5.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
5.e Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.88462(2) 0.41900(3) 0.51834(2) 0.01910(9) Uani 1 1 d . . . . .
Eu2 Eu 0.36528(2) 0.63339(3) 0.51200(2) 0.02418(10) Uani 1 1 d . . . . .
Fe1 Fe 0.88608(7) 0.36725(10) 0.27601(4) 0.0275(3) Uani 1 1 d . . . . .
Fe2 Fe 0.81730(7) 0.89768(9) 0.48932(5) 0.0240(2) Uani 1 1 d . . . . .
Fe3 Fe 0.61061(7) 0.54849(11) 0.71117(5) 0.0379(3) Uani 1 1 d . . . . .
O1 O 0.9552(3) 0.3386(4) 0.4328(2) 0.0248(11) Uani 1 1 d . . . . .
O2 O 1.0673(3) 0.4585(4) 0.3968(2) 0.0276(12) Uani 1 1 d . . . . .
O3 O 0.7681(3) 0.4457(4) 0.4325(2) 0.0241(11) Uani 1 1 d . . . . .
O4 O 0.6934(3) 0.2931(5) 0.3886(2) 0.0336(13) Uani 1 1 d . . . . .
O5 O 0.9279(3) 0.5967(4) 0.4685(2) 0.0261(11) Uani 1 1 d . . . . .
O6 O 1.0232(3) 0.7291(4) 0.4281(2) 0.0265(12) Uani 1 1 d . . . . .
O7 O 0.6575(3) 1.1556(4) 0.5249(2) 0.0376(14) Uani 1 1 d . . . . .
O8 O 0.7880(3) 1.2468(4) 0.5139(2) 0.0319(12) Uani 1 1 d . . . . .
O9 O 0.7430(3) 0.4637(4) 0.5670(2) 0.0314(12) Uani 1 1 d . . . . .
O10 O 0.6347(3) 0.5884(4) 0.5396(2) 0.0294(12) Uani 1 1 d . . . . .
O11 O 0.4404(3) 0.5088(5) 0.5809(2) 0.0404(14) Uani 1 1 d . . . . .
O12 O 0.5467(3) 0.3625(5) 0.5767(2) 0.0379(14) Uani 1 1 d . . . . .
O13 O 0.4963(3) 0.7534(5) 0.5423(3) 0.0513(16) Uani 1 1 d D U . . .
H13A H 0.5471 0.7147 0.5501 0.077 Uiso 1 1 d GR . . . .
H13B H 0.5101 0.8400 0.5542 0.077 Uiso 1 1 d GR U . . .
C1 C 1.0069(5) 0.3764(6) 0.3904(3) 0.0229(16) Uani 1 1 d . . . . .
C2 C 0.9936(4) 0.3175(6) 0.3292(3) 0.0210(16) Uani 1 1 d . . . . .
C3 C 0.9345(5) 0.2154(6) 0.3177(4) 0.0333(19) Uani 1 1 d . . . . .
H3 H 0.9043 0.1703 0.3477 0.040 Uiso 1 1 calc R . . . .
C4 C 0.9301(6) 0.1949(8) 0.2539(4) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.8969 0.1334 0.2342 0.058 Uiso 1 1 calc R . . . .
C5 C 0.9840(6) 0.2828(8) 0.2246(4) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.9921 0.2904 0.1821 0.055 Uiso 1 1 calc R . . . .
C6 C 1.0242(5) 0.3586(7) 0.2708(3) 0.0346(19) Uani 1 1 d . . . . .
H6 H 1.0636 0.4237 0.2639 0.042 Uiso 1 1 calc R . . . .
C7 C 0.7454(5) 0.3830(7) 0.3845(3) 0.0280(18) Uani 1 1 d . . . . .
C8 C 0.7749(5) 0.4251(7) 0.3227(3) 0.0287(17) Uani 1 1 d . . . . .
C9 C 0.7506(5) 0.3700(8) 0.2649(3) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.7147 0.3005 0.2599 0.047 Uiso 1 1 calc R . . . .
C10 C 0.7901(6) 0.4383(9) 0.2166(4) 0.050(3) Uani 1 1 d . . . . .
H10 H 0.7842 0.4227 0.1744 0.061 Uiso 1 1 calc R . . . .
C11 C 0.8396(6) 0.5336(8) 0.2436(4) 0.053(3) Uani 1 1 d . . . . .
H11 H 0.8730 0.5918 0.2221 0.063 Uiso 1 1 calc R . . . .
C12 C 0.8312(5) 0.5279(7) 0.3084(3) 0.0331(19) Uani 1 1 d . . . . .
H12 H 0.8575 0.5815 0.3368 0.040 Uiso 1 1 calc R . . . .
C13 C 0.9443(5) 0.6974(6) 0.4418(3) 0.0209(16) Uani 1 1 d . . . . .
C0AA C 0.8681(5) 0.7793(6) 0.4255(3) 0.0255(17) Uani 1 1 d . . . . .
C15 C 0.8739(5) 0.9025(6) 0.4032(3) 0.0287(18) Uani 1 1 d . . . . .
H15 H 0.9268 0.9429 0.3921 0.034 Uiso 1 1 calc R . . . .
C16 C 0.7850(5) 0.9528(7) 0.4010(3) 0.0337(19) Uani 1 1 d . . . . .
H16 H 0.7695 1.0320 0.3888 0.040 Uiso 1 1 calc R . . . .
C17 C 0.7243(5) 0.8600(7) 0.4209(3) 0.037(2) Uani 1 1 d . . . . .
H17 H 0.6617 0.8680 0.4235 0.045 Uiso 1 1 calc R . . . .
C18 C 0.7736(5) 0.7555(7) 0.4358(3) 0.0307(18) Uani 1 1 d . . . . .
H18 H 0.7495 0.6820 0.4501 0.037 Uiso 1 1 calc R . . . .
C19 C 0.7416(5) 1.1522(6) 0.5273(3) 0.0233(16) Uani 1 1 d . . . . .
C20 C 0.7906(5) 1.0401(6) 0.5471(3) 0.0277(17) Uani 1 1 d . . . . .
C21 C 0.8857(5) 1.0212(7) 0.5443(3) 0.0261(17) Uani 1 1 d . . . . .
H21 H 0.9284 1.0784 0.5315 0.031 Uiso 1 1 calc R . . . .
C22 C 0.9037(5) 0.9002(6) 0.5645(3) 0.0280(17) Uani 1 1 d . . . . .
H22 H 0.9606 0.8638 0.5669 0.034 Uiso 1 1 calc R . . . .
C23 C 0.8217(5) 0.8441(7) 0.5803(3) 0.0338(19) Uani 1 1 d . . . . .
H23 H 0.8151 0.7644 0.5951 0.041 Uiso 1 1 calc R . . . .
C24 C 0.7511(5) 0.9279(7) 0.5699(3) 0.0315(18) Uani 1 1 d . . . . .
H24 H 0.6899 0.9137 0.5766 0.038 Uiso 1 1 calc R . . . .
C25 C 0.6896(5) 0.5547(7) 0.5799(4) 0.0293(18) Uani 1 1 d . . . . .
C26 C 0.6930(5) 0.6062(7) 0.6432(3) 0.0321(19) Uani 1 1 d . . . . .
C27 C 0.6397(6) 0.7065(7) 0.6661(4) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.5980 0.7526 0.6434 0.052 Uiso 1 1 calc R . . . .
C28 C 0.6615(7) 0.7224(9) 0.7281(5) 0.065(3) Uani 1 1 d . . . . .
H28 H 0.6374 0.7822 0.7539 0.078 Uiso 1 1 calc R . . . .
C29 C 0.7256(6) 0.6340(10) 0.7457(4) 0.062(3) Uani 1 1 d . . . . .
H29 H 0.7506 0.6242 0.7851 0.074 Uiso 1 1 calc R . . . .
C30 C 0.7453(5) 0.5622(9) 0.6930(4) 0.050(2) Uani 1 1 d . . . . .
H30 H 0.7859 0.4970 0.6915 0.060 Uiso 1 1 calc R . . . .
C31 C 0.4977(5) 0.4377(7) 0.6057(3) 0.0254(17) Uani 1 1 d . . . . .
C32 C 0.5098(5) 0.4426(6) 0.6733(3) 0.0284(18) Uani 1 1 d . . . . .
C33 C 0.4721(5) 0.5339(8) 0.7132(4) 0.043(2) Uani 1 1 d . . . . .
H33 H 0.4311 0.5947 0.7017 0.052 Uiso 1 1 calc R . . . .
C34 C 0.5085(6) 0.5154(10) 0.7734(4) 0.063(3) Uani 1 1 d . . . . .
H34 H 0.4954 0.5622 0.8083 0.076 Uiso 1 1 calc R . . . .
C35 C 0.5681(7) 0.4137(10) 0.7718(4) 0.069(3) Uani 1 1 d . . . . .
H35 H 0.6003 0.3812 0.8052 0.083 Uiso 1 1 calc R . . . .
C36 C 0.5697(6) 0.3706(8) 0.7100(4) 0.051(2) Uani 1 1 d . . . . .
H36 H 0.6044 0.3055 0.6957 0.061 Uiso 1 1 calc R . . . .
C38 C 0.498(4) 1.016(5) 0.5113(11) 0.080(8) Uani 0.309(8) 1 d D U P A -1
H38A H 0.5432 0.9529 0.5181 0.096 Uiso 0.309(8) 1 calc R . P A -1
H38B H 0.4415 0.9728 0.5199 0.096 Uiso 0.309(8) 1 calc R . P A -1
O14 O 0.4916(18) 0.991(2) 0.4459(9) 0.084(8) Uani 0.309(8) 1 d D U P A -1
H14 H 0.4985 0.9173 0.4398 0.126 Uiso 0.309(8) 1 calc DGR . P A -1
C37 C 0.506(3) 1.065(3) 0.5778(13) 0.079(9) Uani 0.309(8) 1 d D U P A -1
H37A H 0.4745 1.1415 0.5810 0.118 Uiso 0.309(8) 1 calc GR . P A -1
H37B H 0.5689 1.0770 0.5879 0.118 Uiso 0.309(8) 1 calc GR . P A -1
H37C H 0.4804 1.0066 0.6060 0.118 Uiso 0.309(8) 1 calc GR . P A -1


_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
Eu1 Eu1 3.9245(7) 3_766 ?
Eu1 Eu2 3.7859(6) 3_666 ?
Eu1 O1 2.301(4) . ?
Eu1 O2 2.369(4) 3_766 ?
Eu1 O3 2.534(5) . ?
Eu1 O5 2.786(5) 3_766 ?
Eu1 O5 2.307(4) . ?
Eu1 O6 2.400(4) 3_766 ?
Eu1 O8 2.357(5) 1_545 ?
Eu1 O9 2.398(4) . ?
Eu1 C13 2.949(7) 3_766 ?
Eu2 O3 2.469(4) 3_666 ?
Eu2 O4 2.454(4) 3_666 ?
Eu2 O7 2.454(5) 3_676 ?
Eu2 O8 2.668(5) 3_676 ?
Eu2 O9 2.557(5) 3_666 ?
Eu2 O10 2.659(5) 3_666 ?
Eu2 O11 2.292(5) . ?
Eu2 O12 2.324(5) 3_666 ?
Eu2 O13 2.420(5) . ?
Eu2 C7 2.786(7) 3_666 ?
Eu2 C19 2.939(7) 3_676 ?
Eu2 C25 2.960(8) 3_666 ?
Fe1 C2 2.025(7) . ?
Fe1 C3 2.011(8) . ?
Fe1 C4 2.044(8) . ?
Fe1 C5 2.048(7) . ?
Fe1 C6 2.046(7) . ?
Fe1 C8 2.033(7) . ?
Fe1 C9 2.013(7) . ?
Fe1 C10 2.054(8) . ?
Fe1 C11 2.057(8) . ?
Fe1 C12 2.053(7) . ?
Fe2 C0AA 2.036(7) . ?
Fe2 C15 2.045(7) . ?
Fe2 C16 2.051(7) . ?
Fe2 C17 2.050(7) . ?
Fe2 C18 2.034(7) . ?
Fe2 C20 2.031(7) . ?
Fe2 C21 2.054(7) . ?
Fe2 C22 2.055(7) . ?
Fe2 C23 2.049(7) . ?
Fe2 C24 2.030(7) . ?
Fe3 C26 2.015(7) . ?
Fe3 C27 2.025(8) . ?
Fe3 C28 2.069(9) . ?
Fe3 C29 2.069(9) . ?
Fe3 C30 2.036(8) . ?
Fe3 C32 2.048(8) . ?
Fe3 C33 2.052(7) . ?
Fe3 C34 2.061(8) . ?
Fe3 C35 2.067(9) . ?
Fe3 C36 2.029(9) . ?
O1 C1 1.266(7) . ?
O2 Eu1 2.369(4) 3_766 ?
O2 C1 1.270(8) . ?
O3 Eu2 2.469(4) 3_666 ?
O3 C7 1.283(8) . ?
O4 Eu2 2.454(4) 3_666 ?
O4 C7 1.248(8) . ?
O5 Eu1 2.786(5) 3_766 ?
O5 C13 1.263(7) . ?
O6 Eu1 2.400(4) 3_766 ?
O6 C13 1.254(7) . ?
O7 Eu2 2.454(5) 3_676 ?
O7 C19 1.243(8) . ?
O8 Eu1 2.357(5) 1_565 ?
O8 Eu2 2.667(5) 3_676 ?
O8 C19 1.272(7) . ?
O9 Eu2 2.557(5) 3_666 ?
O9 C25 1.298(8) . ?
O10 Eu2 2.659(5) 3_666 ?
O10 C25 1.240(8) . ?
O11 C31 1.263(8) . ?
O12 Eu2 2.324(5) 3_666 ?
O12 C31 1.262(8) . ?
O13 H13A 0.8765 . ?
O13 H13B 0.9975 . ?
C1 C2 1.482(9) . ?
C2 C3 1.434(9) . ?
C2 C6 1.415(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.399(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.420(10) . ?
C6 H6 0.9300 . ?
C7 Eu2 2.786(7) 3_666 ?
C7 C8 1.480(9) . ?
C8 C9 1.426(10) . ?
C8 C12 1.430(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.412(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.407(10) . ?
C12 H12 0.9300 . ?
C13 Eu1 2.949(7) 3_766 ?
C13 C0AA 1.476(9) . ?
C0AA C15 1.428(9) . ?
C0AA C18 1.438(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.424(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.419(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(10) . ?
C18 H18 0.9300 . ?
C19 Eu2 2.939(7) 3_676 ?
C19 C20 1.480(9) . ?
C20 C21 1.422(9) . ?
C20 C24 1.442(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.412(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.402(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.402(10) . ?
C24 H24 0.9300 . ?
C25 Eu2 2.960(8) 3_666 ?
C25 C26 1.477(10) . ?
C26 C27 1.437(10) . ?
C26 C30 1.403(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.400(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.414(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.470(9) . ?
C32 C33 1.432(10) . ?
C32 C36 1.418(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.416(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.415(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.414(11) . ?
C36 H36 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 O14 1.439(18) . ?
C38 C37 1.536(19) . ?
O14 H14 0.8200 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
Eu2 Eu1 Eu1 151.626(16) 3_666 3_766 ?
O1 Eu1 Eu1 66.98(11) . 3_766 ?
O1 Eu1 Eu2 104.58(11) . 3_666 ?
O1 Eu1 O2 134.39(16) . 3_766 ?
O1 Eu1 O3 76.52(15) . . ?
O1 Eu1 O5 66.54(14) . 3_766 ?
O1 Eu1 O5 79.37(16) . . ?
O1 Eu1 O6 82.62(15) . 3_766 ?
O1 Eu1 O8 86.74(16) . 1_545 ?
O1 Eu1 O9 146.26(16) . . ?
O1 Eu1 C13 71.18(16) . 3_766 ?
O2 Eu1 Eu1 69.39(11) 3_766 3_766 ?
O2 Eu1 Eu2 120.23(11) 3_766 3_666 ?
O2 Eu1 O3 134.22(15) 3_766 . ?
O2 Eu1 O5 70.41(14) 3_766 3_766 ?
O2 Eu1 O6 80.88(16) 3_766 3_766 ?
O2 Eu1 O9 78.67(16) 3_766 . ?
O2 Eu1 C13 76.48(17) 3_766 3_766 ?
O3 Eu1 Eu1 112.75(10) . 3_766 ?
O3 Eu1 Eu2 40.18(9) . 3_666 ?
O3 Eu1 O5 138.57(13) . 3_766 ?
O3 Eu1 C13 146.87(15) . 3_766 ?
O5 Eu1 Eu1 44.28(12) . 3_766 ?
O5 Eu1 Eu1 35.32(9) 3_766 3_766 ?
O5 Eu1 Eu2 167.12(9) 3_766 3_666 ?
O5 Eu1 Eu2 108.64(12) . 3_666 ?
O5 Eu1 O2 78.81(16) . 3_766 ?
O5 Eu1 O3 75.66(15) . . ?
O5 Eu1 O5 79.60(16) . 3_766 ?
O5 Eu1 O6 129.02(16) . 3_766 ?
O5 Eu1 O8 144.90(17) . 1_545 ?
O5 Eu1 O9 106.29(16) . . ?
O5 Eu1 C13 104.83(18) . 3_766 ?
O5 Eu1 C13 25.24(15) 3_766 3_766 ?
O6 Eu1 Eu1 84.80(11) 3_766 3_766 ?
O6 Eu1 Eu2 122.00(11) 3_766 3_666 ?
O6 Eu1 O3 143.85(15) 3_766 . ?
O6 Eu1 O5 49.52(14) 3_766 3_766 ?
O6 Eu1 C13 24.47(15) 3_766 3_766 ?
O8 Eu1 Eu1 151.13(11) 1_545 3_766 ?
O8 Eu1 Eu2 44.30(11) 1_545 3_666 ?
O8 Eu1 O2 131.02(16) 1_545 3_766 ?
O8 Eu1 O3 69.78(15) 1_545 . ?
O8 Eu1 O5 123.79(15) 1_545 3_766 ?
O8 Eu1 O6 79.97(16) 1_545 3_766 ?
O8 Eu1 O9 69.48(16) 1_545 . ?
O8 Eu1 C13 100.79(18) 1_545 3_766 ?
O9 Eu1 Eu1 139.39(12) . 3_766 ?
O9 Eu1 Eu2 41.76(12) . 3_666 ?
O9 Eu1 O3 73.01(15) . . ?
O9 Eu1 O5 146.84(15) . 3_766 ?
O9 Eu1 O6 114.73(16) . 3_766 ?
O9 Eu1 C13 135.05(17) . 3_766 ?
C13 Eu1 Eu1 60.55(14) 3_766 3_766 ?
C13 Eu1 Eu2 144.83(14) 3_766 3_666 ?
O3 Eu2 O8 65.98(14) 3_666 3_676 ?
O3 Eu2 O9 71.47(15) 3_666 3_666 ?
O3 Eu2 O10 83.66(14) 3_666 3_666 ?
O3 Eu2 C7 27.43(17) 3_666 3_666 ?
O3 Eu2 C19 89.32(17) 3_666 3_676 ?
O3 Eu2 C25 82.46(16) 3_666 3_666 ?
O4 Eu2 O3 53.17(15) 3_666 3_666 ?
O4 Eu2 O8 73.64(16) 3_666 3_676 ?
O4 Eu2 O9 119.61(15) 3_666 3_666 ?
O4 Eu2 O10 131.55(15) 3_666 3_666 ?
O4 Eu2 C7 26.59(17) 3_666 3_666 ?
O4 Eu2 C19 78.50(18) 3_666 3_676 ?
O4 Eu2 C25 135.61(17) 3_666 3_666 ?
O7 Eu2 O3 112.09(15) 3_676 3_666 ?
O7 Eu2 O4 85.99(17) 3_676 3_666 ?
O7 Eu2 O8 50.24(15) 3_676 3_676 ?
O7 Eu2 O9 95.01(17) 3_676 3_666 ?
O7 Eu2 O10 135.64(16) 3_676 3_666 ?
O7 Eu2 C7 103.91(19) 3_676 3_666 ?
O7 Eu2 C19 24.61(16) 3_676 3_676 ?
O7 Eu2 C25 113.2(2) 3_676 3_666 ?
O8 Eu2 C7 72.32(18) 3_676 3_666 ?
O8 Eu2 C19 25.63(16) 3_676 3_676 ?
O8 Eu2 C25 88.34(18) 3_676 3_666 ?
O9 Eu2 O8 62.46(15) 3_666 3_676 ?
O9 Eu2 O10 49.29(15) 3_666 3_666 ?
O9 Eu2 C7 98.07(18) 3_666 3_666 ?
O9 Eu2 C19 78.72(18) 3_666 3_676 ?
O9 Eu2 C25 25.93(16) 3_666 3_666 ?
O10 Eu2 O8 111.08(15) 3_666 3_676 ?
O10 Eu2 C7 106.26(19) 3_666 3_666 ?
O10 Eu2 C19 127.05(17) 3_666 3_676 ?
O10 Eu2 C25 24.77(17) 3_666 3_666 ?
O11 Eu2 O3 82.11(17) . 3_666 ?
O11 Eu2 O4 78.40(18) . 3_666 ?
O11 Eu2 O7 146.01(19) . 3_676 ?
O11 Eu2 O8 146.15(16) . 3_676 ?
O11 Eu2 O9 118.97(18) . 3_666 ?
O11 Eu2 O10 74.45(17) . 3_666 ?
O11 Eu2 O12 105.94(18) . 3_666 ?
O11 Eu2 O13 76.31(18) . . ?
O11 Eu2 C7 74.11(19) . 3_666 ?
O11 Eu2 C19 155.96(18) . 3_676 ?
O11 Eu2 C25 98.8(2) . 3_666 ?
O12 Eu2 O3 149.37(17) 3_666 3_666 ?
O12 Eu2 O4 156.65(17) 3_666 3_666 ?
O12 Eu2 O7 77.92(17) 3_666 3_676 ?
O12 Eu2 O8 107.31(16) 3_666 3_676 ?
O12 Eu2 O9 79.01(16) 3_666 3_666 ?
O12 Eu2 O10 70.75(16) 3_666 3_666 ?
O12 Eu2 O13 76.15(18) 3_666 . ?
O12 Eu2 C7 176.7(2) 3_666 3_666 ?
O12 Eu2 C19 92.85(18) 3_666 3_676 ?
O12 Eu2 C25 67.22(18) 3_666 3_666 ?
O13 Eu2 O3 134.16(17) . 3_666 ?
O13 Eu2 O4 82.86(17) . 3_666 ?
O13 Eu2 O7 71.89(18) . 3_676 ?
O13 Eu2 O8 117.87(16) . 3_676 ?
O13 Eu2 O9 153.82(17) . 3_666 ?
O13 Eu2 O10 126.89(16) . 3_666 ?
O13 Eu2 C7 106.9(2) . 3_666 ?
O13 Eu2 C19 94.32(19) . 3_676 ?
O13 Eu2 C25 140.20(18) . 3_666 ?
C7 Eu2 C19 88.0(2) 3_666 3_676 ?
C7 Eu2 C25 109.5(2) 3_666 3_666 ?
C19 Eu2 C25 102.3(2) 3_676 3_666 ?
C2 Fe1 C4 68.7(3) . . ?
C2 Fe1 C5 68.4(3) . . ?
C2 Fe1 C6 40.7(3) . . ?
C2 Fe1 C8 115.8(3) . . ?
C2 Fe1 C10 171.1(3) . . ?
C2 Fe1 C11 133.3(4) . . ?
C2 Fe1 C12 110.2(3) . . ?
C3 Fe1 C2 41.6(3) . . ?
C3 Fe1 C4 40.3(3) . . ?
C3 Fe1 C5 67.8(3) . . ?
C3 Fe1 C6 68.6(3) . . ?
C3 Fe1 C8 108.6(3) . . ?
C3 Fe1 C9 114.5(3) . . ?
C3 Fe1 C10 146.1(4) . . ?
C3 Fe1 C11 172.9(3) . . ?
C3 Fe1 C12 133.5(3) . . ?
C4 Fe1 C5 40.0(3) . . ?
C4 Fe1 C6 68.0(3) . . ?
C4 Fe1 C10 114.8(4) . . ?
C4 Fe1 C11 146.6(4) . . ?
C4 Fe1 C12 171.5(3) . . ?
C5 Fe1 C10 108.5(3) . . ?
C5 Fe1 C11 116.5(3) . . ?
C5 Fe1 C12 148.2(3) . . ?
C6 Fe1 C5 40.6(3) . . ?
C6 Fe1 C10 131.7(3) . . ?
C6 Fe1 C11 110.6(3) . . ?
C6 Fe1 C12 117.0(3) . . ?
C8 Fe1 C4 131.3(3) . . ?
C8 Fe1 C5 169.8(3) . . ?
C8 Fe1 C6 148.3(3) . . ?
C8 Fe1 C10 68.7(3) . . ?
C8 Fe1 C11 68.1(3) . . ?
C8 Fe1 C12 41.0(3) . . ?
C9 Fe1 C2 147.7(3) . . ?
C9 Fe1 C4 107.7(3) . . ?
C9 Fe1 C5 130.4(3) . . ?
C9 Fe1 C6 169.9(3) . . ?
C9 Fe1 C8 41.3(3) . . ?
C9 Fe1 C10 40.6(3) . . ?
C9 Fe1 C11 67.6(4) . . ?
C9 Fe1 C12 68.5(3) . . ?
C10 Fe1 C11 39.6(3) . . ?
C12 Fe1 C10 67.6(3) . . ?
C12 Fe1 C11 40.0(3) . . ?
C0AA Fe2 C15 41.0(3) . . ?
C0AA Fe2 C16 68.9(3) . . ?
C0AA Fe2 C17 68.5(3) . . ?
C0AA Fe2 C21 128.6(3) . . ?
C0AA Fe2 C22 108.3(3) . . ?
C0AA Fe2 C23 117.4(3) . . ?
C15 Fe2 C16 40.7(3) . . ?
C15 Fe2 C17 68.1(3) . . ?
C15 Fe2 C21 107.8(3) . . ?
C15 Fe2 C22 117.5(3) . . ?
C15 Fe2 C23 150.3(3) . . ?
C16 Fe2 C21 117.1(3) . . ?
C16 Fe2 C22 150.2(3) . . ?
C17 Fe2 C16 40.5(3) . . ?
C17 Fe2 C21 150.5(3) . . ?
C17 Fe2 C22 168.2(3) . . ?
C18 Fe2 C0AA 41.4(3) . . ?
C18 Fe2 C15 68.5(3) . . ?
C18 Fe2 C16 67.9(3) . . ?
C18 Fe2 C17 39.7(3) . . ?
C18 Fe2 C21 168.3(3) . . ?
C18 Fe2 C22 130.6(3) . . ?
C18 Fe2 C23 109.6(3) . . ?
C20 Fe2 C0AA 167.0(3) . . ?
C20 Fe2 C15 128.5(3) . . ?
C20 Fe2 C16 107.6(3) . . ?
C20 Fe2 C17 117.6(3) . . ?
C20 Fe2 C18 150.2(3) . . ?
C20 Fe2 C21 40.7(3) . . ?
C20 Fe2 C22 68.1(3) . . ?
C20 Fe2 C23 68.5(3) . . ?
C21 Fe2 C22 40.2(3) . . ?
C23 Fe2 C16 168.3(3) . . ?
C23 Fe2 C17 130.5(3) . . ?
C23 Fe2 C21 67.8(3) . . ?
C23 Fe2 C22 39.9(3) . . ?
C24 Fe2 C0AA 150.0(3) . . ?
C24 Fe2 C15 168.1(3) . . ?
C24 Fe2 C16 129.7(3) . . ?
C24 Fe2 C17 109.0(3) . . ?
C24 Fe2 C18 117.2(3) . . ?
C24 Fe2 C20 41.6(3) . . ?
C24 Fe2 C21 68.7(3) . . ?
C24 Fe2 C22 67.8(3) . . ?
C24 Fe2 C23 40.2(3) . . ?
C26 Fe3 C27 41.7(3) . . ?
C26 Fe3 C28 67.8(3) . . ?
C26 Fe3 C29 67.9(3) . . ?
C26 Fe3 C30 40.5(3) . . ?
C26 Fe3 C32 109.1(3) . . ?
C26 Fe3 C33 130.4(3) . . ?
C26 Fe3 C34 168.4(4) . . ?
C26 Fe3 C35 150.6(4) . . ?
C26 Fe3 C36 118.1(3) . . ?
C27 Fe3 C28 39.5(3) . . ?
C27 Fe3 C29 67.3(4) . . ?
C27 Fe3 C30 68.5(4) . . ?
C27 Fe3 C32 116.3(3) . . ?
C27 Fe3 C33 107.0(4) . . ?
C27 Fe3 C34 128.4(4) . . ?
C27 Fe3 C35 167.0(4) . . ?
C27 Fe3 C36 150.5(3) . . ?
C28 Fe3 C29 39.6(4) . . ?
C30 Fe3 C28 67.3(4) . . ?
C30 Fe3 C29 40.3(3) . . ?
C30 Fe3 C32 132.2(3) . . ?
C30 Fe3 C33 170.1(3) . . ?
C30 Fe3 C34 149.4(4) . . ?
C30 Fe3 C35 118.5(4) . . ?
C32 Fe3 C28 148.0(4) . . ?
C32 Fe3 C29 171.3(4) . . ?
C32 Fe3 C33 40.9(3) . . ?
C32 Fe3 C34 68.1(3) . . ?
C32 Fe3 C35 68.2(3) . . ?
C33 Fe3 C28 115.3(4) . . ?
C33 Fe3 C29 147.3(3) . . ?
C33 Fe3 C34 40.3(3) . . ?
C33 Fe3 C35 67.9(4) . . ?
C34 Fe3 C28 108.2(4) . . ?
C34 Fe3 C29 116.5(4) . . ?
C34 Fe3 C35 40.1(4) . . ?
C35 Fe3 C28 130.5(4) . . ?
C35 Fe3 C29 110.1(4) . . ?
C36 Fe3 C28 169.6(4) . . ?
C36 Fe3 C29 132.6(4) . . ?
C36 Fe3 C30 111.0(4) . . ?
C36 Fe3 C32 40.7(3) . . ?
C36 Fe3 C33 68.3(3) . . ?
C36 Fe3 C34 67.7(4) . . ?
C36 Fe3 C35 40.4(3) . . ?
C1 O1 Eu1 137.5(4) . . ?
C1 O2 Eu1 133.3(4) . 3_766 ?
Eu2 O3 Eu1 98.35(15) 3_666 . ?
C7 O3 Eu1 134.4(4) . . ?
C7 O3 Eu2 90.2(4) . 3_666 ?
C7 O4 Eu2 91.7(4) . 3_666 ?
Eu1 O5 Eu1 100.40(16) . 3_766 ?
C13 O5 Eu1 174.7(5) . . ?
C13 O5 Eu1 84.6(4) . 3_766 ?
C13 O6 Eu1 103.1(4) . 3_766 ?
C19 O7 Eu2 100.1(4) . 3_676 ?
Eu1 O8 Eu2 97.59(16) 1_565 3_676 ?
C19 O8 Eu1 164.1(5) . 1_565 ?
C19 O8 Eu2 89.2(4) . 3_676 ?
Eu1 O9 Eu2 99.59(16) . 3_666 ?
C25 O9 Eu1 141.5(4) . . ?
C25 O9 Eu2 94.6(4) . 3_666 ?
C25 O10 Eu2 91.3(4) . 3_666 ?
C31 O11 Eu2 163.2(5) . . ?
C31 O12 Eu2 136.3(5) . 3_666 ?
Eu2 O13 H13A 118.3 . . ?
Eu2 O13 H13B 137.8 . . ?
H13A O13 H13B 103.4 . . ?
O1 C1 O2 125.3(6) . . ?
O1 C1 C2 115.3(6) . . ?
O2 C1 C2 119.3(6) . . ?
C1 C2 Fe1 119.2(4) . . ?
C3 C2 Fe1 68.7(4) . . ?
C3 C2 C1 124.5(6) . . ?
C6 C2 Fe1 70.5(4) . . ?
C6 C2 C1 128.1(7) . . ?
C6 C2 C3 106.9(6) . . ?
Fe1 C3 H3 125.0 . . ?
C2 C3 Fe1 69.7(4) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 Fe1 71.1(5) . . ?
C4 C3 C2 108.5(7) . . ?
C4 C3 H3 125.7 . . ?
Fe1 C4 H4 126.9 . . ?
C3 C4 Fe1 68.6(4) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.3(7) . . ?
C5 C4 Fe1 70.2(5) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 126.3 . . ?
C4 C5 Fe1 69.8(5) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 C6 108.5(7) . . ?
C6 C5 Fe1 69.6(4) . . ?
C6 C5 H5 125.8 . . ?
Fe1 C6 H6 126.8 . . ?
C2 C6 Fe1 68.9(4) . . ?
C2 C6 C5 107.8(7) . . ?
C2 C6 H6 126.1 . . ?
C5 C6 Fe1 69.8(4) . . ?
C5 C6 H6 126.1 . . ?
O3 C7 Eu2 62.4(3) . 3_666 ?
O3 C7 C8 119.2(7) . . ?
O4 C7 Eu2 61.7(3) . 3_666 ?
O4 C7 O3 121.0(6) . . ?
O4 C7 C8 119.6(6) . . ?
C8 C7 Eu2 157.3(5) . 3_666 ?
C7 C8 Fe1 126.6(5) . . ?
C9 C8 Fe1 68.6(4) . . ?
C9 C8 C7 125.7(7) . . ?
C9 C8 C12 106.5(7) . . ?
C12 C8 Fe1 70.3(4) . . ?
C12 C8 C7 127.8(7) . . ?
Fe1 C9 H9 124.6 . . ?
C8 C9 Fe1 70.1(4) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 Fe1 71.3(5) . . ?
C10 C9 C8 108.7(8) . . ?
C10 C9 H9 125.6 . . ?
Fe1 C10 H10 126.9 . . ?
C9 C10 Fe1 68.1(4) . . ?
C9 C10 H10 126.2 . . ?
C11 C10 Fe1 70.3(5) . . ?
C11 C10 C9 107.6(7) . . ?
C11 C10 H10 126.2 . . ?
Fe1 C11 H11 126.4 . . ?
C10 C11 Fe1 70.1(5) . . ?
C10 C11 H11 125.3 . . ?
C10 C11 C12 109.4(8) . . ?
C12 C11 Fe1 69.8(4) . . ?
C12 C11 H11 125.3 . . ?
Fe1 C12 H12 126.5 . . ?
C8 C12 Fe1 68.8(4) . . ?
C8 C12 H12 126.1 . . ?
C11 C12 Fe1 70.2(5) . . ?
C11 C12 C8 107.8(7) . . ?
C11 C12 H12 126.1 . . ?
O5 C13 Eu1 70.2(4) . 3_766 ?
O5 C13 C0AA 119.0(7) . . ?
O6 C13 Eu1 52.5(3) . 3_766 ?
O6 C13 O5 121.9(6) . . ?
O6 C13 C0AA 119.1(6) . . ?
C0AA C13 Eu1 168.2(5) . 3_766 ?
C13 C0AA Fe2 120.4(5) . . ?
C15 C0AA Fe2 69.9(4) . . ?
C15 C0AA C13 126.9(7) . . ?
C15 C0AA C18 106.4(6) . . ?
C18 C0AA Fe2 69.2(4) . . ?
C18 C0AA C13 126.4(7) . . ?
Fe2 C15 H15 126.7 . . ?
C0AA C15 Fe2 69.2(4) . . ?
C0AA C15 H15 125.8 . . ?
C16 C15 Fe2 69.9(4) . . ?
C16 C15 C0AA 108.4(6) . . ?
C16 C15 H15 125.8 . . ?
Fe2 C16 H16 126.2 . . ?
C15 C16 Fe2 69.4(4) . . ?
C15 C16 H16 126.3 . . ?
C17 C16 Fe2 69.7(4) . . ?
C17 C16 C15 107.5(7) . . ?
C17 C16 H16 126.3 . . ?
Fe2 C17 H17 126.7 . . ?
C16 C17 Fe2 69.8(4) . . ?
C16 C17 H17 125.6 . . ?
C18 C17 Fe2 69.5(4) . . ?
C18 C17 C16 108.8(7) . . ?
C18 C17 H17 125.6 . . ?
Fe2 C18 H18 125.9 . . ?
C0AA C18 Fe2 69.4(4) . . ?
C0AA C18 H18 125.5 . . ?
C17 C18 Fe2 70.8(4) . . ?
C17 C18 C0AA 109.0(7) . . ?
C17 C18 H18 125.5 . . ?
O7 C19 Eu2 55.3(3) . 3_676 ?
O7 C19 O8 120.4(6) . . ?
O7 C19 C20 121.4(6) . . ?
O8 C19 Eu2 65.2(4) . 3_676 ?
O8 C19 C20 118.2(7) . . ?
C20 C19 Eu2 176.7(5) . 3_676 ?
C19 C20 Fe2 123.3(5) . . ?
C21 C20 Fe2 70.5(4) . . ?
C21 C20 C19 125.9(6) . . ?
C21 C20 C24 107.1(6) . . ?
C24 C20 Fe2 69.2(4) . . ?
C24 C20 C19 126.9(7) . . ?
Fe2 C21 H21 126.7 . . ?
C20 C21 Fe2 68.8(4) . . ?
C20 C21 H21 126.1 . . ?
C22 C21 Fe2 70.0(4) . . ?
C22 C21 C20 107.8(6) . . ?
C22 C21 H21 126.1 . . ?
Fe2 C22 H22 126.3 . . ?
C21 C22 Fe2 69.8(4) . . ?
C21 C22 H22 125.6 . . ?
C23 C22 Fe2 69.8(4) . . ?
C23 C22 C21 108.7(6) . . ?
C23 C22 H22 125.6 . . ?
Fe2 C23 H23 126.4 . . ?
C22 C23 Fe2 70.3(4) . . ?
C22 C23 H23 125.7 . . ?
C24 C23 Fe2 69.2(4) . . ?
C24 C23 C22 108.7(7) . . ?
C24 C23 H23 125.7 . . ?
Fe2 C24 H24 125.6 . . ?
C20 C24 Fe2 69.3(4) . . ?
C20 C24 H24 126.1 . . ?
C23 C24 Fe2 70.6(4) . . ?
C23 C24 C20 107.7(7) . . ?
C23 C24 H24 126.1 . . ?
O9 C25 Eu2 59.5(4) . 3_666 ?
O9 C25 C26 118.2(7) . . ?
O10 C25 Eu2 63.9(4) . 3_666 ?
O10 C25 O9 118.1(7) . . ?
O10 C25 C26 123.6(7) . . ?
C26 C25 Eu2 152.8(5) . 3_666 ?
C25 C26 Fe3 122.6(5) . . ?
C27 C26 Fe3 69.5(4) . . ?
C27 C26 C25 126.4(7) . . ?
C30 C26 Fe3 70.5(4) . . ?
C30 C26 C25 126.3(7) . . ?
C30 C26 C27 107.2(7) . . ?
Fe3 C27 H27 124.7 . . ?
C26 C27 Fe3 68.8(4) . . ?
C26 C27 H27 126.1 . . ?
C28 C27 Fe3 72.0(5) . . ?
C28 C27 C26 107.8(8) . . ?
C28 C27 H27 126.1 . . ?
Fe3 C28 H28 127.4 . . ?
C27 C28 Fe3 68.5(5) . . ?
C27 C28 H28 125.4 . . ?
C27 C28 C29 109.1(8) . . ?
C29 C28 Fe3 70.2(6) . . ?
C29 C28 H28 125.4 . . ?
Fe3 C29 H29 126.6 . . ?
C28 C29 Fe3 70.2(5) . . ?
C28 C29 H29 126.1 . . ?
C28 C29 C30 107.8(9) . . ?
C30 C29 Fe3 68.6(5) . . ?
C30 C29 H29 126.1 . . ?
Fe3 C30 H30 125.6 . . ?
C26 C30 Fe3 68.9(4) . . ?
C26 C30 C29 108.2(8) . . ?
C26 C30 H30 125.9 . . ?
C29 C30 Fe3 71.1(5) . . ?
C29 C30 H30 125.9 . . ?
O11 C31 C32 118.3(6) . . ?
O12 C31 O11 124.9(7) . . ?
O12 C31 C32 116.7(7) . . ?
C31 C32 Fe3 119.9(4) . . ?
C33 C32 Fe3 69.7(4) . . ?
C33 C32 C31 125.3(7) . . ?
C36 C32 Fe3 68.9(5) . . ?
C36 C32 C31 127.2(7) . . ?
C36 C32 C33 106.9(7) . . ?
Fe3 C33 H33 125.9 . . ?
C32 C33 Fe3 69.4(4) . . ?
C32 C33 H33 126.1 . . ?
C34 C33 Fe3 70.2(5) . . ?
C34 C33 C32 107.9(8) . . ?
C34 C33 H33 126.1 . . ?
Fe3 C34 H34 126.1 . . ?
C33 C34 Fe3 69.6(4) . . ?
C33 C34 H34 125.7 . . ?
C35 C34 Fe3 70.2(5) . . ?
C35 C34 C33 108.6(8) . . ?
C35 C34 H34 125.7 . . ?
Fe3 C35 H35 127.2 . . ?
C34 C35 Fe3 69.7(5) . . ?
C34 C35 H35 126.3 . . ?
C36 C35 Fe3 68.4(5) . . ?
C36 C35 C34 107.4(8) . . ?
C36 C35 H35 126.3 . . ?
Fe3 C36 H36 124.5 . . ?
C32 C36 Fe3 70.4(5) . . ?
C32 C36 H36 125.4 . . ?
C35 C36 Fe3 71.3(6) . . ?
C35 C36 C32 109.2(8) . . ?
C35 C36 H36 125.4 . . ?
H38A C38 H38B 103.0 . . ?
O14 C38 H38A 93.0 . . ?
O14 C38 H38B 93.0 . . ?
O14 C38 C37 170(5) . . ?
C37 C38 H38A 93.0 . . ?
C37 C38 H38B 93.0 . . ?
C38 O14 H14 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT415_150928c             
;
PROBLEM: Short Inter D-H..H-X?????? H13B???? ..H38A???????????? 1.54 Ang.? 
RESPONSE: This A alert of ?\%Short Inter D-H..H-X?+- resulted from the serious disorder of hydrogen atoms attached to EtOH.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160317d
_database_code_depnum_ccdc_archive 'CCDC 1469590'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-04-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H40 Fe3 N4 O12 Tb2, 2(C H4 O)'
_chemical_formula_sum            'C62 H48 Fe3 N4 O14 Tb2'
_chemical_formula_weight         1558.43
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6759(8)
_cell_length_b                   17.6542(14)
_cell_length_c                   15.2541(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.965(2)
_cell_angle_gamma                90
_cell_volume                     2734.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5322
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.228
_cell_measurement_theta_min      2.308
_shelx_estimated_absorpt_T_max   0.595
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  0.5953
_exptl_absorpt_correction_T_min  0.4184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13527
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3743
_reflns_number_total             4795
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4795
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+2.3994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-C32 = O7-C31
 1.42 with sigma of 0.01
 H7-O6
 3.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim C31 \\sim O8: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O7 \\sim C31 \\sim O8 \\sim C32: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: O7(0.5) H7(0.5) O8(0.5) H8(0.5) C31(0.5) H31A(0.5) H31B(0.5)
 H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
5.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
5.c Idealised tetrahedral OH refined as rotating group:
 O7(H7), O8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 1.54299(2) 0.51313(2) 0.36994(2) 0.02867(9) Uani 1 1 d . . . . .
Fe1 Fe 1.55729(7) 0.76101(4) 0.56753(5) 0.03698(19) Uani 1 1 d . . . . .
Fe2 Fe 1.5000 0.5000 0.0000 0.0520(3) Uani 1 2 d S T P . .
O1 O 1.4047(3) 0.61130(18) 0.3927(2) 0.0364(8) Uani 1 1 d . . . . .
O2 O 1.3726(3) 0.58081(19) 0.5250(2) 0.0405(9) Uani 1 1 d . . . . .
O3 O 1.6717(3) 0.58360(18) 0.4948(2) 0.0356(8) Uani 1 1 d . . . . .
O4 O 1.6366(3) 0.56082(19) 0.6290(2) 0.0407(9) Uani 1 1 d . . . . .
O5 O 1.5522(4) 0.4280(2) 0.2463(2) 0.0452(9) Uani 1 1 d . . . . .
O6 O 1.4055(4) 0.52006(19) 0.2112(2) 0.0403(9) Uani 1 1 d D . . . .
N1 N 1.6307(4) 0.6293(2) 0.3042(3) 0.0316(9) Uani 1 1 d . . . . .
N2 N 1.7853(4) 0.5068(2) 0.3661(3) 0.0320(9) Uani 1 1 d . . . . .
C1 C 1.3869(4) 0.6285(3) 0.4682(3) 0.0286(11) Uani 1 1 d . . . . .
C2 C 1.3865(5) 0.7093(3) 0.4936(3) 0.0322(11) Uani 1 1 d . . . . .
C3 C 1.3771(5) 0.7368(3) 0.5791(4) 0.0422(13) Uani 1 1 d . . . . .
H3 H 1.3613 0.7076 0.6254 0.051 Uiso 1 1 calc R . . . .
C4 C 1.3956(6) 0.8151(3) 0.5816(4) 0.0583(17) Uani 1 1 d . . . . .
H4 H 1.3937 0.8469 0.6298 0.070 Uiso 1 1 calc R . . . .
C5 C 1.4176(6) 0.8380(3) 0.4997(4) 0.0597(18) Uani 1 1 d . . . . .
H5 H 1.4333 0.8874 0.4847 0.072 Uiso 1 1 calc R . . . .
C6 C 1.4120(6) 0.7727(3) 0.4425(4) 0.0461(14) Uani 1 1 d . . . . .
H6 H 1.4226 0.7716 0.3842 0.055 Uiso 1 1 calc R . . . .
C7 C 1.6681(4) 0.6030(3) 0.5733(3) 0.0280(11) Uani 1 1 d . . . . .
C8 C 1.7039(5) 0.6825(3) 0.6015(3) 0.0309(11) Uani 1 1 d . . . . .
C9 C 1.7329(5) 0.7399(3) 0.5453(4) 0.0421(13) Uani 1 1 d . . . . .
H9 H 1.7455 0.7330 0.4881 0.051 Uiso 1 1 calc R . . . .
C10 C 1.7390(6) 0.8095(3) 0.5926(5) 0.0570(17) Uani 1 1 d . . . . .
H10 H 1.7572 0.8564 0.5716 0.068 Uiso 1 1 calc R . . . .
C11 C 1.7135(6) 0.7967(3) 0.6753(4) 0.0572(17) Uani 1 1 d . . . . .
H11 H 1.7112 0.8332 0.7188 0.069 Uiso 1 1 calc R . . . .
C12 C 1.6916(5) 0.7180(3) 0.6816(4) 0.0427(13) Uani 1 1 d . . . . .
H12 H 1.6724 0.6938 0.7300 0.051 Uiso 1 1 calc R . . . .
C13 C 1.4637(6) 0.4643(3) 0.1874(3) 0.0396(13) Uani 1 1 d . . . . .
C14 C 1.4269(6) 0.4431(3) 0.0892(4) 0.0481(15) Uani 1 1 d . . . . .
C15 C 1.4989(7) 0.3922(3) 0.0494(4) 0.065(2) Uani 1 1 d . . . . .
H15 H 1.5719 0.3639 0.0818 0.078 Uiso 1 1 calc R . . . .
C16 C 1.4406(10) 0.3925(4) -0.0468(5) 0.084(3) Uani 1 1 d . . . . .
H16 H 1.4679 0.3645 -0.0892 0.101 Uiso 1 1 calc R . . . .
C17 C 1.3344(9) 0.4424(5) -0.0668(4) 0.081(3) Uani 1 1 d . . . . .
H17 H 1.2788 0.4533 -0.1255 0.098 Uiso 1 1 calc R . . . .
C18 C 1.3242(7) 0.4742(4) 0.0167(4) 0.0638(19) Uani 1 1 d . . . . .
H18 H 1.2615 0.5089 0.0222 0.077 Uiso 1 1 calc R . . . .
C19 C 1.5549(5) 0.6884(3) 0.2713(3) 0.0406(13) Uani 1 1 d . . . . .
H19 H 1.4644 0.6830 0.2587 0.049 Uiso 1 1 calc R . . . .
C20 C 1.6030(6) 0.7582(3) 0.2544(4) 0.0508(16) Uani 1 1 d . . . . .
H20 H 1.5456 0.7983 0.2317 0.061 Uiso 1 1 calc R . . . .
C21 C 1.7354(6) 0.7672(3) 0.2715(4) 0.0465(14) Uani 1 1 d . . . . .
H21 H 1.7693 0.8135 0.2604 0.056 Uiso 1 1 calc R . . . .
C22 C 1.8197(5) 0.7059(3) 0.3059(3) 0.0360(12) Uani 1 1 d . . . . .
C23 C 1.7624(5) 0.6370(3) 0.3197(3) 0.0302(11) Uani 1 1 d . . . . .
C24 C 1.8436(5) 0.5719(3) 0.3513(3) 0.0307(11) Uani 1 1 d . . . . .
C25 C 1.9803(5) 0.5764(3) 0.3640(3) 0.0406(13) Uani 1 1 d . . . . .
C26 C 2.0548(6) 0.5108(3) 0.3908(4) 0.0486(15) Uani 1 1 d . . . . .
H26 H 2.1452 0.5118 0.4005 0.058 Uiso 1 1 calc R . . . .
C27 C 1.9955(5) 0.4459(3) 0.4028(4) 0.0477(14) Uani 1 1 d . . . . .
H27 H 2.0443 0.4016 0.4188 0.057 Uiso 1 1 calc R . . . .
C28 C 1.8606(5) 0.4455(3) 0.3910(3) 0.0415(13) Uani 1 1 d . . . . .
H28 H 1.8216 0.4006 0.4010 0.050 Uiso 1 1 calc R . . . .
C29 C 1.9586(6) 0.7094(3) 0.3239(4) 0.0512(15) Uani 1 1 d . . . . .
H29 H 1.9972 0.7552 0.3167 0.061 Uiso 1 1 calc R . . . .
C30 C 2.0355(6) 0.6479(4) 0.3511(4) 0.0515(15) Uani 1 1 d . . . . .
H30 H 2.1259 0.6520 0.3617 0.062 Uiso 1 1 calc R . . . .
O7 O 1.0878(16) 0.4914(10) 0.1615(14) 0.160(5) Uani 0.5 1 d D U . A 1
H7 H 1.1024 0.5204 0.2056 0.240 Uiso 0.5 1 calc DGR . . A 1
O8 O 1.1404(17) 0.5197(9) 0.1885(15) 0.157(5) Uani 0.5 1 d D U . B 2
H8 H 1.1993 0.5351 0.2334 0.236 Uiso 0.5 1 calc GR . . B 2
C31 C 0.9579(15) 0.4562(12) 0.1453(15) 0.142(5) Uani 0.5 1 d D U . A 1
H31A H 0.8964 0.4783 0.0916 0.213 Uiso 0.5 1 calc GR . . A 1
H31B H 0.9280 0.4646 0.1978 0.213 Uiso 0.5 1 calc GR . . A 1
H31C H 0.9644 0.4028 0.1359 0.213 Uiso 0.5 1 calc GR . . A 1
C32 C 1.121(2) 0.4409(9) 0.1985(18) 0.150(5) Uani 0.5 1 d D U . B 2
H32A H 1.1619 0.4127 0.1611 0.225 Uiso 0.5 1 calc GR . . B 2
H32B H 1.0282 0.4301 0.1793 0.225 Uiso 0.5 1 calc GR . . B 2
H32C H 1.1591 0.4267 0.2619 0.225 Uiso 0.5 1 calc GR . . B 2


_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
Tb1 O1 2.371(3) . ?
Tb1 O2 2.289(3) 3_866 ?
Tb1 O3 2.334(3) . ?
Tb1 O4 2.324(3) 3_866 ?
Tb1 O5 2.438(3) . ?
Tb1 O6 2.417(3) . ?
Tb1 N1 2.581(4) . ?
Tb1 N2 2.608(4) . ?
Fe1 C2 2.040(5) . ?
Fe1 C3 2.031(5) . ?
Fe1 C4 2.041(6) . ?
Fe1 C5 2.047(6) . ?
Fe1 C6 2.065(5) . ?
Fe1 C8 2.034(5) . ?
Fe1 C9 2.040(5) . ?
Fe1 C10 2.046(6) . ?
Fe1 C11 2.047(6) . ?
Fe1 C12 2.030(5) . ?
Fe2 C14 2.031(5) 3_865 ?
Fe2 C14 2.031(5) . ?
Fe2 C15 2.048(6) 3_865 ?
Fe2 C15 2.048(6) . ?
Fe2 C16 2.057(7) . ?
Fe2 C16 2.057(7) 3_865 ?
Fe2 C17 2.021(6) 3_865 ?
Fe2 C17 2.021(6) . ?
Fe2 C18 2.022(6) 3_865 ?
Fe2 C18 2.022(6) . ?
O1 C1 1.261(5) . ?
O2 Tb1 2.289(3) 3_866 ?
O2 C1 1.250(5) . ?
O3 C7 1.257(5) . ?
O4 Tb1 2.323(3) 3_866 ?
O4 C7 1.251(5) . ?
O5 C13 1.260(6) . ?
O6 C13 1.275(6) . ?
N1 C19 1.321(6) . ?
N1 C23 1.360(6) . ?
N2 C24 1.359(6) . ?
N2 C28 1.332(6) . ?
C1 C2 1.479(7) . ?
C2 C3 1.424(7) . ?
C2 C6 1.436(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.436(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.485(6) . ?
C8 C9 1.421(7) . ?
C8 C12 1.414(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.418(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.417(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.475(7) . ?
C14 C15 1.433(8) . ?
C14 C18 1.406(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.406(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.426(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.389(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.401(7) . ?
C22 C23 1.407(6) . ?
C22 C29 1.424(7) . ?
C23 C24 1.430(7) . ?
C24 C25 1.414(7) . ?
C25 C26 1.392(7) . ?
C25 C30 1.432(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.349(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.396(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.347(8) . ?
C30 H30 0.9300 . ?
O7 H7 0.8200 . ?
O7 C31 1.470(10) . ?
O8 H8 0.8200 . ?
O8 C32 1.422(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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 Tb1 O5 137.70(12) . . ?
O1 Tb1 O6 84.05(11) . . ?
O1 Tb1 N1 78.06(12) . . ?
O1 Tb1 N2 134.55(12) . . ?
O2 Tb1 O1 123.74(12) 3_866 . ?
O2 Tb1 O3 79.01(12) 3_866 . ?
O2 Tb1 O4 74.64(12) 3_866 3_866 ?
O2 Tb1 O5 89.65(12) 3_866 . ?
O2 Tb1 O6 136.42(12) 3_866 . ?
O2 Tb1 N1 137.38(12) 3_866 . ?
O2 Tb1 N2 78.82(12) 3_866 . ?
O3 Tb1 O1 74.19(11) . . ?
O3 Tb1 O5 143.71(12) . . ?
O3 Tb1 O6 144.42(11) . . ?
O3 Tb1 N1 72.59(12) . . ?
O3 Tb1 N2 72.72(12) . . ?
O4 Tb1 O1 81.79(12) 3_866 . ?
O4 Tb1 O3 124.95(12) 3_866 . ?
O4 Tb1 O5 83.63(12) 3_866 . ?
O4 Tb1 O6 77.77(12) 3_866 . ?
O4 Tb1 N1 147.98(12) 3_866 . ?
O4 Tb1 N2 143.35(12) 3_866 . ?
O5 Tb1 N1 94.79(12) . . ?
O5 Tb1 N2 71.29(12) . . ?
O6 Tb1 O5 54.05(12) . . ?
O6 Tb1 N1 75.62(12) . . ?
O6 Tb1 N2 106.24(12) . . ?
N1 Tb1 N2 62.89(12) . . ?
C2 Fe1 C4 68.1(2) . . ?
C2 Fe1 C5 68.3(2) . . ?
C2 Fe1 C6 41.0(2) . . ?
C2 Fe1 C9 122.5(2) . . ?
C2 Fe1 C10 157.7(2) . . ?
C2 Fe1 C11 161.7(2) . . ?
C3 Fe1 C2 40.95(19) . . ?
C3 Fe1 C4 40.1(2) . . ?
C3 Fe1 C5 67.8(3) . . ?
C3 Fe1 C6 68.9(2) . . ?
C3 Fe1 C8 120.6(2) . . ?
C3 Fe1 C9 156.9(2) . . ?
C3 Fe1 C10 160.2(2) . . ?
C3 Fe1 C11 123.6(2) . . ?
C4 Fe1 C5 40.1(2) . . ?
C4 Fe1 C6 68.4(2) . . ?
C4 Fe1 C10 124.6(2) . . ?
C4 Fe1 C11 106.1(2) . . ?
C5 Fe1 C6 40.9(2) . . ?
C8 Fe1 C2 108.83(19) . . ?
C8 Fe1 C4 154.3(2) . . ?
C8 Fe1 C5 164.7(2) . . ?
C8 Fe1 C6 127.1(2) . . ?
C8 Fe1 C9 40.84(19) . . ?
C8 Fe1 C10 68.1(2) . . ?
C8 Fe1 C11 68.5(2) . . ?
C9 Fe1 C4 162.4(2) . . ?
C9 Fe1 C5 126.9(3) . . ?
C9 Fe1 C6 109.4(2) . . ?
C9 Fe1 C10 40.6(2) . . ?
C9 Fe1 C11 68.1(2) . . ?
C10 Fe1 C5 108.5(3) . . ?
C10 Fe1 C6 122.0(3) . . ?
C10 Fe1 C11 39.7(2) . . ?
C11 Fe1 C5 119.2(2) . . ?
C11 Fe1 C6 154.9(2) . . ?
C12 Fe1 C2 125.5(2) . . ?
C12 Fe1 C3 106.5(2) . . ?
C12 Fe1 C4 118.8(2) . . ?
C12 Fe1 C5 153.3(2) . . ?
C12 Fe1 C6 163.7(2) . . ?
C12 Fe1 C8 40.72(19) . . ?
C12 Fe1 C9 68.4(2) . . ?
C12 Fe1 C10 67.5(2) . . ?
C12 Fe1 C11 40.7(2) . . ?
C14 Fe2 C14 180.0 . 3_865 ?
C14 Fe2 C15 138.9(2) . 3_865 ?
C14 Fe2 C15 138.9(2) 3_865 . ?
C14 Fe2 C15 41.1(2) 3_865 3_865 ?
C14 Fe2 C15 41.1(2) . . ?
C14 Fe2 C16 68.6(2) . . ?
C14 Fe2 C16 111.4(2) . 3_865 ?
C14 Fe2 C16 68.6(2) 3_865 3_865 ?
C14 Fe2 C16 111.4(2) 3_865 . ?
C15 Fe2 C15 180.0 . 3_865 ?
C15 Fe2 C16 139.9(3) 3_865 . ?
C15 Fe2 C16 40.1(3) 3_865 3_865 ?
C15 Fe2 C16 139.9(3) . 3_865 ?
C15 Fe2 C16 40.1(3) . . ?
C16 Fe2 C16 180.0 . 3_865 ?
C17 Fe2 C14 68.4(2) 3_865 3_865 ?
C17 Fe2 C14 111.6(2) . 3_865 ?
C17 Fe2 C14 68.4(2) . . ?
C17 Fe2 C14 111.6(2) 3_865 . ?
C17 Fe2 C15 67.3(3) . . ?
C17 Fe2 C15 112.7(3) . 3_865 ?
C17 Fe2 C15 67.4(3) 3_865 3_865 ?
C17 Fe2 C15 112.7(3) 3_865 . ?
C17 Fe2 C16 140.1(3) . 3_865 ?
C17 Fe2 C16 39.9(3) 3_865 3_865 ?
C17 Fe2 C16 140.1(3) 3_865 . ?
C17 Fe2 C16 39.9(3) . . ?
C17 Fe2 C17 180.0 3_865 . ?
C17 Fe2 C18 41.3(3) . . ?
C17 Fe2 C18 138.7(3) . 3_865 ?
C17 Fe2 C18 41.3(3) 3_865 3_865 ?
C17 Fe2 C18 138.7(3) 3_865 . ?
C18 Fe2 C14 139.4(2) . 3_865 ?
C18 Fe2 C14 40.6(2) . . ?
C18 Fe2 C14 40.6(2) 3_865 3_865 ?
C18 Fe2 C14 139.4(2) 3_865 . ?
C18 Fe2 C15 111.5(3) 3_865 . ?
C18 Fe2 C15 68.5(3) . . ?
C18 Fe2 C15 111.5(3) . 3_865 ?
C18 Fe2 C15 68.5(3) 3_865 3_865 ?
C18 Fe2 C16 111.3(3) . 3_865 ?
C18 Fe2 C16 68.7(3) . . ?
C18 Fe2 C16 68.7(3) 3_865 3_865 ?
C18 Fe2 C16 111.3(3) 3_865 . ?
C18 Fe2 C18 180.0 3_865 . ?
C1 O1 Tb1 125.9(3) . . ?
C1 O2 Tb1 150.2(3) . 3_866 ?
C7 O3 Tb1 137.7(3) . . ?
C7 O4 Tb1 137.3(3) . 3_866 ?
C13 O5 Tb1 92.1(3) . . ?
C13 O6 Tb1 92.7(3) . . ?
C19 N1 Tb1 121.5(3) . . ?
C19 N1 C23 117.8(4) . . ?
C23 N1 Tb1 119.5(3) . . ?
C24 N2 Tb1 118.4(3) . . ?
C28 N2 Tb1 123.0(3) . . ?
C28 N2 C24 117.9(4) . . ?
O1 C1 C2 119.0(4) . . ?
O2 C1 O1 123.7(4) . . ?
O2 C1 C2 117.2(4) . . ?
C1 C2 Fe1 120.2(3) . . ?
C3 C2 Fe1 69.2(3) . . ?
C3 C2 C1 125.1(4) . . ?
C3 C2 C6 108.1(5) . . ?
C6 C2 Fe1 70.5(3) . . ?
C6 C2 C1 126.3(4) . . ?
Fe1 C3 H3 125.5 . . ?
C2 C3 Fe1 69.8(3) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Fe1 70.3(3) . . ?
C4 C3 C2 108.2(5) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4 126.2 . . ?
C3 C4 Fe1 69.6(3) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.9(5) . . ?
C5 C4 Fe1 70.2(3) . . ?
C5 C4 H4 125.6 . . ?
Fe1 C5 H5 126.1 . . ?
C4 C5 Fe1 69.7(3) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 C6 108.8(5) . . ?
C6 C5 Fe1 70.2(3) . . ?
C6 C5 H5 125.6 . . ?
Fe1 C6 H6 127.0 . . ?
C2 C6 Fe1 68.6(3) . . ?
C2 C6 H6 127.0 . . ?
C5 C6 Fe1 68.9(3) . . ?
C5 C6 C2 105.9(5) . . ?
C5 C6 H6 127.0 . . ?
O3 C7 C8 117.0(4) . . ?
O4 C7 O3 125.4(4) . . ?
O4 C7 C8 117.7(4) . . ?
C7 C8 Fe1 117.5(3) . . ?
C9 C8 Fe1 69.8(3) . . ?
C9 C8 C7 125.7(4) . . ?
C12 C8 Fe1 69.5(3) . . ?
C12 C8 C7 125.8(5) . . ?
C12 C8 C9 107.6(4) . . ?
Fe1 C9 H9 125.9 . . ?
C8 C9 Fe1 69.3(3) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 Fe1 69.9(3) . . ?
C10 C9 C8 107.1(5) . . ?
C10 C9 H9 126.4 . . ?
Fe1 C10 H10 126.5 . . ?
C9 C10 Fe1 69.5(3) . . ?
C9 C10 H10 125.4 . . ?
C11 C10 Fe1 70.2(3) . . ?
C11 C10 C9 109.3(5) . . ?
C11 C10 H10 125.4 . . ?
Fe1 C11 H11 126.3 . . ?
C10 C11 Fe1 70.1(3) . . ?
C10 C11 H11 126.2 . . ?
C10 C11 C12 107.7(5) . . ?
C12 C11 Fe1 69.0(3) . . ?
C12 C11 H11 126.2 . . ?
Fe1 C12 H12 125.7 . . ?
C8 C12 Fe1 69.8(3) . . ?
C8 C12 C11 108.4(5) . . ?
C8 C12 H12 125.8 . . ?
C11 C12 Fe1 70.3(3) . . ?
C11 C12 H12 125.8 . . ?
O5 C13 O6 121.0(4) . . ?
O5 C13 C14 120.1(5) . . ?
O6 C13 C14 118.9(5) . . ?
C13 C14 Fe2 121.2(3) . . ?
C15 C14 Fe2 70.0(3) . . ?
C15 C14 C13 125.4(6) . . ?
C18 C14 Fe2 69.4(3) . . ?
C18 C14 C13 126.8(6) . . ?
C18 C14 C15 107.5(5) . . ?
Fe2 C15 H15 126.7 . . ?
C14 C15 Fe2 68.8(3) . . ?
C14 C15 H15 125.8 . . ?
C16 C15 Fe2 70.3(4) . . ?
C16 C15 C14 108.5(7) . . ?
C16 C15 H15 125.8 . . ?
Fe2 C16 H16 127.0 . . ?
C15 C16 Fe2 69.6(3) . . ?
C15 C16 H16 126.3 . . ?
C17 C16 Fe2 68.6(4) . . ?
C17 C16 C15 107.4(6) . . ?
C17 C16 H16 126.3 . . ?
Fe2 C17 H17 125.5 . . ?
C16 C17 Fe2 71.4(4) . . ?
C16 C17 H17 125.2 . . ?
C16 C17 C18 109.5(7) . . ?
C18 C17 Fe2 69.4(3) . . ?
C18 C17 H17 125.2 . . ?
Fe2 C18 H18 125.8 . . ?
C14 C18 Fe2 70.0(4) . . ?
C14 C18 C17 107.1(7) . . ?
C14 C18 H18 126.5 . . ?
C17 C18 Fe2 69.3(4) . . ?
C17 C18 H18 126.5 . . ?
N1 C19 H19 118.2 . . ?
N1 C19 C20 123.6(5) . . ?
C20 C19 H19 118.2 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(5) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.3(5) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 117.8(5) . . ?
C21 C22 C29 123.4(5) . . ?
C23 C22 C29 118.8(5) . . ?
N1 C23 C22 122.3(5) . . ?
N1 C23 C24 117.7(4) . . ?
C22 C23 C24 120.0(4) . . ?
N2 C24 C23 118.3(4) . . ?
N2 C24 C25 122.1(4) . . ?
C25 C24 C23 119.6(5) . . ?
C24 C25 C30 118.8(5) . . ?
C26 C25 C24 117.7(5) . . ?
C26 C25 C30 123.5(5) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
N2 C28 C27 122.8(5) . . ?
N2 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C22 C29 H29 119.2 . . ?
C30 C29 C22 121.7(5) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.0(5) . . ?
C29 C30 H30 119.5 . . ?
C31 O7 H7 109.5 . . ?
C32 O8 H8 109.5 . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 O2 -41.8(6) . . . . ?
Tb1 O1 C1 C2 136.2(3) . . . . ?
Tb1 O2 C1 O1 68.1(8) 3_866 . . . ?
Tb1 O2 C1 C2 -109.9(6) 3_866 . . . ?
Tb1 O3 C7 O4 42.5(7) . . . . ?
Tb1 O3 C7 C8 -137.1(4) . . . . ?
Tb1 O4 C7 O3 -56.7(7) 3_866 . . . ?
Tb1 O4 C7 C8 123.0(4) 3_866 . . . ?
Tb1 O5 C13 O6 -4.0(5) . . . . ?
Tb1 O5 C13 C14 175.5(4) . . . . ?
Tb1 O6 C13 O5 4.0(5) . . . . ?
Tb1 O6 C13 C14 -175.5(4) . . . . ?
Tb1 N1 C19 C20 165.1(4) . . . . ?
Tb1 N1 C23 C22 -164.5(3) . . . . ?
Tb1 N1 C23 C24 15.5(5) . . . . ?
Tb1 N2 C24 C23 -12.9(5) . . . . ?
Tb1 N2 C24 C25 168.7(3) . . . . ?
Tb1 N2 C28 C27 -169.6(4) . . . . ?
Fe1 C2 C3 C4 60.1(4) . . . . ?
Fe1 C2 C6 C5 -59.0(4) . . . . ?
Fe1 C3 C4 C5 59.4(4) . . . . ?
Fe1 C4 C5 C6 59.5(4) . . . . ?
Fe1 C5 C6 C2 58.8(4) . . . . ?
Fe1 C8 C9 C10 60.0(4) . . . . ?
Fe1 C8 C12 C11 -60.0(4) . . . . ?
Fe1 C9 C10 C11 59.1(4) . . . . ?
Fe1 C10 C11 C12 59.0(4) . . . . ?
Fe1 C11 C12 C8 59.7(4) . . . . ?
Fe2 C14 C15 C16 -59.3(4) . . . . ?
Fe2 C14 C18 C17 59.7(4) . . . . ?
Fe2 C15 C16 C17 -58.4(5) . . . . ?
Fe2 C16 C17 C18 -59.1(4) . . . . ?
Fe2 C17 C18 C14 -60.2(4) . . . . ?
O1 C1 C2 Fe1 -90.6(5) . . . . ?
O1 C1 C2 C3 -175.2(5) . . . . ?
O1 C1 C2 C6 -3.7(7) . . . . ?
O2 C1 C2 Fe1 87.6(5) . . . . ?
O2 C1 C2 C3 2.9(7) . . . . ?
O2 C1 C2 C6 174.5(5) . . . . ?
O3 C7 C8 Fe1 88.5(5) . . . . ?
O3 C7 C8 C9 4.6(7) . . . . ?
O3 C7 C8 C12 172.2(5) . . . . ?
O4 C7 C8 Fe1 -91.2(5) . . . . ?
O4 C7 C8 C9 -175.1(4) . . . . ?
O4 C7 C8 C12 -7.5(7) . . . . ?
O5 C13 C14 Fe2 -98.7(5) . . . . ?
O5 C13 C14 C15 -12.1(8) . . . . ?
O5 C13 C14 C18 174.9(5) . . . . ?
O6 C13 C14 Fe2 80.8(6) . . . . ?
O6 C13 C14 C15 167.4(5) . . . . ?
O6 C13 C14 C18 -5.7(8) . . . . ?
N1 C19 C20 C21 0.7(8) . . . . ?
N1 C23 C24 N2 -1.5(6) . . . . ?
N1 C23 C24 C25 177.0(4) . . . . ?
N2 C24 C25 C26 1.3(7) . . . . ?
N2 C24 C25 C30 -177.2(4) . . . . ?
C1 C2 C3 Fe1 112.9(5) . . . . ?
C1 C2 C3 C4 173.1(5) . . . . ?
C1 C2 C6 Fe1 -113.6(5) . . . . ?
C1 C2 C6 C5 -172.7(5) . . . . ?
C2 C3 C4 Fe1 -59.8(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C2 C6 Fe1 59.1(3) . . . . ?
C3 C2 C6 C5 0.1(6) . . . . ?
C3 C4 C5 Fe1 -59.0(4) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C4 C5 C6 Fe1 -59.2(4) . . . . ?
C4 C5 C6 C2 -0.4(7) . . . . ?
C6 C2 C3 Fe1 -59.9(4) . . . . ?
C6 C2 C3 C4 0.2(6) . . . . ?
C7 C8 C9 Fe1 110.0(5) . . . . ?
C7 C8 C9 C10 170.0(5) . . . . ?
C7 C8 C12 Fe1 -109.8(5) . . . . ?
C7 C8 C12 C11 -169.7(5) . . . . ?
C8 C9 C10 Fe1 -59.6(4) . . . . ?
C8 C9 C10 C11 -0.6(7) . . . . ?
C9 C8 C12 Fe1 59.7(3) . . . . ?
C9 C8 C12 C11 -0.3(6) . . . . ?
C9 C10 C11 Fe1 -58.6(4) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C10 C11 C12 Fe1 -59.7(4) . . . . ?
C10 C11 C12 C8 0.0(6) . . . . ?
C12 C8 C9 Fe1 -59.5(3) . . . . ?
C12 C8 C9 C10 0.5(6) . . . . ?
C13 C14 C15 Fe2 -114.7(5) . . . . ?
C13 C14 C15 C16 -174.0(5) . . . . ?
C13 C14 C18 Fe2 114.1(5) . . . . ?
C13 C14 C18 C17 173.8(5) . . . . ?
C14 C15 C16 Fe2 58.4(4) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
C15 C14 C18 Fe2 -59.9(4) . . . . ?
C15 C14 C18 C17 -0.2(6) . . . . ?
C15 C16 C17 Fe2 59.0(5) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C16 C17 C18 Fe2 60.4(5) . . . . ?
C16 C17 C18 C14 0.2(7) . . . . ?
C18 C14 C15 Fe2 59.5(4) . . . . ?
C18 C14 C15 C16 0.1(6) . . . . ?
C19 N1 C23 C22 3.0(7) . . . . ?
C19 N1 C23 C24 -177.1(4) . . . . ?
C19 C20 C21 C22 -0.2(8) . . . . ?
C20 C21 C22 C23 1.1(8) . . . . ?
C20 C21 C22 C29 178.6(5) . . . . ?
C21 C22 C23 N1 -2.5(7) . . . . ?
C21 C22 C23 C24 177.6(4) . . . . ?
C21 C22 C29 C30 -175.5(5) . . . . ?
C22 C23 C24 N2 178.4(4) . . . . ?
C22 C23 C24 C25 -3.1(7) . . . . ?
C22 C29 C30 C25 -0.7(9) . . . . ?
C23 N1 C19 C20 -2.0(7) . . . . ?
C23 C22 C29 C30 2.0(8) . . . . ?
C23 C24 C25 C26 -177.1(5) . . . . ?
C23 C24 C25 C30 4.4(7) . . . . ?
C24 N2 C28 C27 0.3(7) . . . . ?
C24 C25 C26 C27 0.7(8) . . . . ?
C24 C25 C30 C29 -2.6(8) . . . . ?
C25 C26 C27 C28 -2.0(8) . . . . ?
C26 C25 C30 C29 179.1(6) . . . . ?
C26 C27 C28 N2 1.6(8) . . . . ?
C28 N2 C24 C23 176.7(4) . . . . ?
C28 N2 C24 C25 -1.8(7) . . . . ?
C29 C22 C23 N1 179.8(4) . . . . ?
C29 C22 C23 C24 -0.1(7) . . . . ?
C30 C25 C26 C27 179.0(5) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160317c
_database_code_depnum_ccdc_archive 'CCDC 1469589'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-04-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H40 Fe3 Gd2 N4 O12, 2(C H4 O)'
_chemical_formula_sum            'C62 H48 Fe3 Gd2 N4 O14'
_chemical_formula_weight         1555.09
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6759(9)
_cell_length_b                   17.6628(16)
_cell_length_c                   15.2933(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.152(2)
_cell_angle_gamma                90
_cell_volume                     2740.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5563
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.894
_cell_measurement_theta_min      2.816
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.464
_exptl_absorpt_coefficient_mu    3.237
_exptl_absorpt_correction_T_max  0.7172
_exptl_absorpt_correction_T_min  0.4643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12974
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.315
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3795
_reflns_number_total             4810
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.428
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+1.6483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0746
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O7-C31 = C32-O8
 1.42 with sigma of 0.01
 H7-O6
 3.18 with sigma of 0.02
 H32A-C31 \\sim C31-H32B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim O8 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O7 \\sim O8 \\sim C31 \\sim C32: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: O7(0.5) H7(0.5) O8(0.5) H8A(0.5) C31(0.5) H31A(0.5) H31B(0.5)
 H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
5.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
5.c Idealised tetrahedral OH refined as rotating group:
 O7(H7), O8(H8A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 1.04175(2) 0.98694(2) 0.86945(2) 0.03014(9) Uani 1 1 d . . . . .
Fe1 Fe 1.05649(7) 0.73867(4) 1.06716(5) 0.03912(18) Uani 1 1 d . . . . .
Fe2 Fe 1.0000 1.0000 0.5000 0.0549(3) Uani 1 2 d S T P . .
O1 O 0.9031(3) 0.88825(17) 0.8919(2) 0.0391(8) Uani 1 1 d . . . . .
O2 O 0.8732(3) 0.91919(18) 1.0244(2) 0.0449(8) Uani 1 1 d . . . . .
O3 O 1.1724(3) 0.91576(17) 0.9954(2) 0.0390(8) Uani 1 1 d . . . . .
O4 O 1.1385(3) 0.93890(17) 1.1290(2) 0.0433(8) Uani 1 1 d . . . . .
O5 O 1.0511(3) 1.07263(19) 0.7449(2) 0.0482(9) Uani 1 1 d . . . . .
O6 O 0.9030(3) 0.98031(18) 0.7095(2) 0.0430(8) Uani 1 1 d D . . . .
N1 N 1.1301(3) 0.8706(2) 0.8036(2) 0.0339(9) Uani 1 1 d . . . . .
N2 N 1.2852(4) 0.9931(2) 0.8660(3) 0.0347(9) Uani 1 1 d . . . . .
C1 C 0.8864(4) 0.8712(2) 0.9671(3) 0.0325(10) Uani 1 1 d . . . . .
C2 C 0.8862(4) 0.7906(2) 0.9932(3) 0.0337(10) Uani 1 1 d . . . . .
C3 C 0.9121(5) 0.7267(3) 0.9432(4) 0.0478(13) Uani 1 1 d . . . . .
H3 H 0.9240 0.7277 0.8855 0.057 Uiso 1 1 calc R . . . .
C4 C 0.9159(6) 0.6621(3) 0.9986(4) 0.0635(17) Uani 1 1 d . . . . .
H4 H 0.9300 0.6127 0.9830 0.076 Uiso 1 1 calc R . . . .
C5 C 0.8951(5) 0.6848(3) 1.0816(4) 0.0606(16) Uani 1 1 d . . . . .
H5 H 0.8936 0.6530 1.1297 0.073 Uiso 1 1 calc R . . . .
C6 C 0.8769(5) 0.7637(3) 1.0787(4) 0.0473(13) Uani 1 1 d . . . . .
H6 H 0.8615 0.7932 1.1247 0.057 Uiso 1 1 calc R . . . .
C7 C 1.1698(4) 0.8964(2) 1.0736(3) 0.0289(10) Uani 1 1 d . . . . .
C8 C 1.2321(4) 0.7596(3) 1.0447(4) 0.0454(12) Uani 1 1 d . . . . .
H8 H 1.2450 0.7667 0.9878 0.054 Uiso 1 1 calc R . . . .
C9 C 1.2377(5) 0.6896(3) 1.0913(5) 0.0613(17) Uani 1 1 d . . . . .
H9 H 1.2547 0.6427 1.0700 0.074 Uiso 1 1 calc R . . . .
C10 C 1.2131(5) 0.7029(3) 1.1753(4) 0.0612(16) Uani 1 1 d . . . . .
H10 H 1.2111 0.6665 1.2189 0.073 Uiso 1 1 calc R . . . .
C11 C 1.1921(4) 0.7813(3) 1.1813(3) 0.0436(12) Uani 1 1 d . . . . .
H11 H 1.1739 0.8056 1.2299 0.052 Uiso 1 1 calc R . . . .
C12 C 1.2033(4) 0.8167(2) 1.1012(3) 0.0319(10) Uani 1 1 d . . . . .
C13 C 0.9618(5) 1.0356(3) 0.6862(3) 0.0427(12) Uani 1 1 d . . . . .
C14 C 0.9257(6) 1.0571(3) 0.5879(4) 0.0518(14) Uani 1 1 d . . . . .
C15 C 0.9978(7) 1.1077(3) 0.5485(4) 0.0669(18) Uani 1 1 d . . . . .
H15 H 1.0707 1.1361 0.5810 0.080 Uiso 1 1 calc R . . . .
C16 C 0.9399(9) 1.1073(4) 0.4524(5) 0.084(2) Uani 1 1 d . . . . .
H16 H 0.9673 1.1355 0.4103 0.101 Uiso 1 1 calc R . . . .
C17 C 0.8348(8) 1.0573(5) 0.4314(4) 0.084(2) Uani 1 1 d . . . . .
H17 H 0.7801 1.0458 0.3726 0.101 Uiso 1 1 calc R . . . .
C18 C 0.8242(6) 1.0262(4) 0.5151(4) 0.0659(18) Uani 1 1 d . . . . .
H18 H 0.7613 0.9916 0.5204 0.079 Uiso 1 1 calc R . . . .
C19 C 1.0543(5) 0.8116(3) 0.7712(3) 0.0427(12) Uani 1 1 d . . . . .
H19 H 0.9638 0.8168 0.7590 0.051 Uiso 1 1 calc R . . . .
C20 C 1.1035(5) 0.7418(3) 0.7542(4) 0.0518(14) Uani 1 1 d . . . . .
H20 H 1.0464 0.7016 0.7310 0.062 Uiso 1 1 calc R . . . .
C21 C 1.2358(5) 0.7330(3) 0.7720(4) 0.0486(13) Uani 1 1 d . . . . .
H21 H 1.2700 0.6865 0.7620 0.058 Uiso 1 1 calc R . . . .
C22 C 1.3195(5) 0.7943(3) 0.8052(3) 0.0391(11) Uani 1 1 d . . . . .
C23 C 1.2624(4) 0.8629(3) 0.8193(3) 0.0329(10) Uani 1 1 d . . . . .
C24 C 1.3439(4) 0.9282(2) 0.8510(3) 0.0330(10) Uani 1 1 d . . . . .
C25 C 1.4796(4) 0.9232(3) 0.8636(3) 0.0426(12) Uani 1 1 d . . . . .
C26 C 1.5549(5) 0.9893(3) 0.8911(4) 0.0519(14) Uani 1 1 d . . . . .
H26 H 1.6455 0.9884 0.9013 0.062 Uiso 1 1 calc R . . . .
C27 C 1.4956(5) 1.0538(3) 0.9025(4) 0.0507(13) Uani 1 1 d . . . . .
H27 H 1.5443 1.0982 0.9183 0.061 Uiso 1 1 calc R . . . .
C28 C 1.3608(5) 1.0542(3) 0.8906(3) 0.0445(12) Uani 1 1 d . . . . .
H28 H 1.3219 1.0993 0.9002 0.053 Uiso 1 1 calc R . . . .
C29 C 1.4591(5) 0.7909(3) 0.8234(4) 0.0500(13) Uani 1 1 d . . . . .
H29 H 1.4981 0.7452 0.8161 0.060 Uiso 1 1 calc R . . . .
C30 C 1.5346(5) 0.8521(3) 0.8508(4) 0.0536(14) Uani 1 1 d . . . . .
H30 H 1.6251 0.8483 0.8617 0.064 Uiso 1 1 calc R . . . .
O7 O 0.5881(16) 1.0061(10) 0.6593(13) 0.172(5) Uani 0.5 1 d D U . A 1
H7 H 0.5944 0.9935 0.6093 0.257 Uiso 0.5 1 calc DGR . . A 1
O8 O 0.6380(18) 0.9823(9) 0.6910(14) 0.172(5) Uani 0.5 1 d D U . B 2
H8A H 0.6657 0.9640 0.7427 0.259 Uiso 0.5 1 calc GR . . B 2
C31 C 0.4590(15) 1.0416(12) 0.6459(13) 0.154(5) Uani 0.5 1 d D U . A 1
H31A H 0.3933 1.0157 0.5978 0.231 Uiso 0.5 1 calc GR . . A 1
H31B H 0.4626 1.0938 0.6293 0.231 Uiso 0.5 1 calc GR . . A 1
H31C H 0.4368 1.0385 0.7020 0.231 Uiso 0.5 1 calc GR . . A 1
C32 C 0.619(2) 1.0614(9) 0.6978(17) 0.164(5) Uani 0.5 1 d D U . B 2
H32A H 0.6682 1.0883 0.6649 0.246 Uiso 0.5 1 calc DGR . . B 2
H32B H 0.6486 1.0762 0.7614 0.246 Uiso 0.5 1 calc DGR . . B 2
H32C H 0.5269 1.0731 0.6718 0.246 Uiso 0.5 1 calc GR . . B 2


_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
Gd1 O1 2.380(3) . ?
Gd1 O2 2.300(3) 3_777 ?
Gd1 O3 2.358(3) . ?
Gd1 O4 2.334(3) 3_777 ?
Gd1 O5 2.459(3) . ?
Gd1 O6 2.437(3) . ?
Gd1 N1 2.591(4) . ?
Gd1 N2 2.618(4) . ?
Fe1 C2 2.036(4) . ?
Fe1 C3 2.048(5) . ?
Fe1 C4 2.049(5) . ?
Fe1 C5 2.040(5) . ?
Fe1 C6 2.028(5) . ?
Fe1 C8 2.043(5) . ?
Fe1 C9 2.045(5) . ?
Fe1 C10 2.051(5) . ?
Fe1 C11 2.033(5) . ?
Fe1 C12 2.029(4) . ?
Fe2 C14 2.029(5) . ?
Fe2 C14 2.029(5) 3_776 ?
Fe2 C15 2.044(6) . ?
Fe2 C15 2.044(6) 3_776 ?
Fe2 C16 2.059(6) . ?
Fe2 C16 2.059(6) 3_776 ?
Fe2 C17 2.020(6) . ?
Fe2 C17 2.020(6) 3_776 ?
Fe2 C18 2.015(6) 3_776 ?
Fe2 C18 2.015(6) . ?
O1 C1 1.254(5) . ?
O2 Gd1 2.300(3) 3_777 ?
O2 C1 1.258(5) . ?
O3 C7 1.253(5) . ?
O4 Gd1 2.334(3) 3_777 ?
O4 C7 1.253(5) . ?
O5 C13 1.268(6) . ?
O6 C13 1.271(6) . ?
N1 C19 1.318(5) . ?
N1 C23 1.363(5) . ?
N2 C24 1.360(5) . ?
N2 C28 1.330(6) . ?
C1 C2 1.479(6) . ?
C2 C3 1.437(6) . ?
C2 C6 1.425(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.415(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.412(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(7) . ?
C6 H6 0.9300 . ?
C7 C12 1.480(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.419(7) . ?
C8 C12 1.423(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.408(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.410(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.414(6) . ?
C13 C14 1.481(7) . ?
C14 C15 1.428(8) . ?
C14 C18 1.400(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.406(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.430(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.396(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(7) . ?
C22 C23 1.402(6) . ?
C22 C29 1.430(6) . ?
C23 C24 1.435(6) . ?
C24 C25 1.403(6) . ?
C25 C26 1.406(7) . ?
C25 C30 1.425(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.341(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.336(7) . ?
C30 H30 0.9300 . ?
O7 H7 0.8200 . ?
O7 C31 1.469(10) . ?
O8 H8A 0.8200 . ?
O8 C32 1.420(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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 Gd1 O5 137.71(11) . . ?
O1 Gd1 O6 84.19(11) . . ?
O1 Gd1 N1 78.08(11) . . ?
O1 Gd1 N2 134.36(11) . . ?
O2 Gd1 O1 123.55(12) 3_777 . ?
O2 Gd1 O3 78.74(11) 3_777 . ?
O2 Gd1 O4 74.57(11) 3_777 3_777 ?
O2 Gd1 O5 90.03(12) 3_777 . ?
O2 Gd1 O6 136.58(11) 3_777 . ?
O2 Gd1 N1 137.22(11) 3_777 . ?
O2 Gd1 N2 78.94(12) 3_777 . ?
O3 Gd1 O1 74.21(10) . . ?
O3 Gd1 O5 143.55(11) . . ?
O3 Gd1 O6 144.53(10) . . ?
O3 Gd1 N1 72.57(11) . . ?
O3 Gd1 N2 72.57(11) . . ?
O4 Gd1 O1 81.83(11) 3_777 . ?
O4 Gd1 O3 124.80(11) 3_777 . ?
O4 Gd1 O5 83.95(11) 3_777 . ?
O4 Gd1 O6 77.97(11) 3_777 . ?
O4 Gd1 N1 148.20(11) 3_777 . ?
O4 Gd1 N2 143.48(11) 3_777 . ?
O5 Gd1 N1 94.57(11) . . ?
O5 Gd1 N2 71.27(11) . . ?
O6 Gd1 O5 53.88(11) . . ?
O6 Gd1 N1 75.70(11) . . ?
O6 Gd1 N2 106.18(12) . . ?
N1 Gd1 N2 62.69(11) . . ?
C2 Fe1 C3 41.20(18) . . ?
C2 Fe1 C4 68.2(2) . . ?
C2 Fe1 C5 68.4(2) . . ?
C2 Fe1 C8 122.18(19) . . ?
C2 Fe1 C9 157.2(2) . . ?
C2 Fe1 C10 161.7(2) . . ?
C3 Fe1 C4 40.4(2) . . ?
C3 Fe1 C10 154.7(2) . . ?
C4 Fe1 C10 119.5(2) . . ?
C5 Fe1 C3 68.6(2) . . ?
C5 Fe1 C4 40.4(2) . . ?
C5 Fe1 C8 162.4(2) . . ?
C5 Fe1 C9 124.5(2) . . ?
C5 Fe1 C10 105.8(2) . . ?
C6 Fe1 C2 41.03(18) . . ?
C6 Fe1 C3 69.1(2) . . ?
C6 Fe1 C4 68.1(2) . . ?
C6 Fe1 C5 40.4(2) . . ?
C6 Fe1 C8 156.58(19) . . ?
C6 Fe1 C9 160.5(2) . . ?
C6 Fe1 C10 123.5(2) . . ?
C6 Fe1 C11 106.5(2) . . ?
C6 Fe1 C12 120.36(19) . . ?
C8 Fe1 C3 109.2(2) . . ?
C8 Fe1 C4 126.7(2) . . ?
C8 Fe1 C9 40.6(2) . . ?
C8 Fe1 C10 68.3(2) . . ?
C9 Fe1 C3 121.4(2) . . ?
C9 Fe1 C4 108.3(2) . . ?
C9 Fe1 C10 40.2(2) . . ?
C11 Fe1 C2 125.74(19) . . ?
C11 Fe1 C3 164.18(19) . . ?
C11 Fe1 C4 153.6(2) . . ?
C11 Fe1 C5 118.6(2) . . ?
C11 Fe1 C8 68.4(2) . . ?
C11 Fe1 C9 67.7(2) . . ?
C11 Fe1 C10 40.4(2) . . ?
C12 Fe1 C2 108.72(17) . . ?
C12 Fe1 C3 127.28(19) . . ?
C12 Fe1 C4 164.4(2) . . ?
C12 Fe1 C5 154.2(2) . . ?
C12 Fe1 C8 40.90(18) . . ?
C12 Fe1 C9 68.29(19) . . ?
C12 Fe1 C10 68.43(19) . . ?
C12 Fe1 C11 40.74(17) . . ?
C14 Fe2 C14 180.0 . 3_776 ?
C14 Fe2 C15 139.0(2) . 3_776 ?
C14 Fe2 C15 41.0(2) 3_776 3_776 ?
C14 Fe2 C15 41.0(2) . . ?
C14 Fe2 C15 139.0(2) 3_776 . ?
C14 Fe2 C16 111.5(2) 3_776 . ?
C14 Fe2 C16 111.5(2) . 3_776 ?
C14 Fe2 C16 68.5(2) 3_776 3_776 ?
C14 Fe2 C16 68.5(2) . . ?
C15 Fe2 C15 180.0 3_776 . ?
C15 Fe2 C16 139.9(3) . 3_776 ?
C15 Fe2 C16 40.1(3) . . ?
C15 Fe2 C16 40.1(3) 3_776 3_776 ?
C15 Fe2 C16 139.9(3) 3_776 . ?
C16 Fe2 C16 180.0(5) . 3_776 ?
C17 Fe2 C14 68.7(2) . . ?
C17 Fe2 C14 68.7(2) 3_776 3_776 ?
C17 Fe2 C14 111.3(2) . 3_776 ?
C17 Fe2 C14 111.3(2) 3_776 . ?
C17 Fe2 C15 112.6(3) 3_776 . ?
C17 Fe2 C15 67.4(3) . . ?
C17 Fe2 C15 112.6(3) . 3_776 ?
C17 Fe2 C15 67.4(3) 3_776 3_776 ?
C17 Fe2 C16 140.3(3) 3_776 . ?
C17 Fe2 C16 140.3(3) . 3_776 ?
C17 Fe2 C16 39.7(3) 3_776 3_776 ?
C17 Fe2 C16 39.7(3) . . ?
C17 Fe2 C17 180.0(3) 3_776 . ?
C18 Fe2 C14 40.5(2) . . ?
C18 Fe2 C14 40.5(2) 3_776 3_776 ?
C18 Fe2 C14 139.5(2) . 3_776 ?
C18 Fe2 C14 139.5(2) 3_776 . ?
C18 Fe2 C15 68.2(3) . . ?
C18 Fe2 C15 68.2(3) 3_776 3_776 ?
C18 Fe2 C15 111.8(3) . 3_776 ?
C18 Fe2 C15 111.8(3) 3_776 . ?
C18 Fe2 C16 111.7(3) 3_776 . ?
C18 Fe2 C16 68.3(3) 3_776 3_776 ?
C18 Fe2 C16 68.3(3) . . ?
C18 Fe2 C16 111.7(3) . 3_776 ?
C18 Fe2 C17 138.5(2) 3_776 . ?
C18 Fe2 C17 41.5(2) . . ?
C18 Fe2 C17 138.5(2) . 3_776 ?
C18 Fe2 C17 41.5(2) 3_776 3_776 ?
C18 Fe2 C18 180.0 . 3_776 ?
C1 O1 Gd1 125.5(3) . . ?
C1 O2 Gd1 150.6(3) . 3_777 ?
C7 O3 Gd1 137.9(3) . . ?
C7 O4 Gd1 137.5(3) . 3_777 ?
C13 O5 Gd1 91.6(3) . . ?
C13 O6 Gd1 92.6(3) . . ?
C19 N1 Gd1 121.2(3) . . ?
C19 N1 C23 117.9(4) . . ?
C23 N1 Gd1 119.6(3) . . ?
C24 N2 Gd1 118.7(3) . . ?
C28 N2 Gd1 123.1(3) . . ?
C28 N2 C24 117.5(4) . . ?
O1 C1 O2 123.8(4) . . ?
O1 C1 C2 119.4(4) . . ?
O2 C1 C2 116.8(4) . . ?
C1 C2 Fe1 120.5(3) . . ?
C3 C2 Fe1 69.9(3) . . ?
C3 C2 C1 126.6(4) . . ?
C6 C2 Fe1 69.2(3) . . ?
C6 C2 C1 125.1(4) . . ?
C6 C2 C3 107.8(4) . . ?
Fe1 C3 H3 126.2 . . ?
C2 C3 Fe1 68.9(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 Fe1 69.8(3) . . ?
C4 C3 C2 106.8(5) . . ?
C4 C3 H3 126.6 . . ?
Fe1 C4 H4 126.9 . . ?
C3 C4 Fe1 69.8(3) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 Fe1 69.5(3) . . ?
C5 C4 C3 109.1(5) . . ?
C5 C4 H4 125.5 . . ?
Fe1 C5 H5 126.2 . . ?
C4 C5 Fe1 70.1(3) . . ?
C4 C5 H5 125.9 . . ?
C6 C5 Fe1 69.3(3) . . ?
C6 C5 C4 108.2(5) . . ?
C6 C5 H5 125.9 . . ?
Fe1 C6 H6 125.6 . . ?
C2 C6 Fe1 69.8(3) . . ?
C2 C6 H6 125.9 . . ?
C5 C6 Fe1 70.2(3) . . ?
C5 C6 C2 108.1(5) . . ?
C5 C6 H6 125.9 . . ?
O3 C7 O4 124.9(4) . . ?
O3 C7 C12 117.1(4) . . ?
O4 C7 C12 118.0(4) . . ?
Fe1 C8 H8 126.3 . . ?
C9 C8 Fe1 69.8(3) . . ?
C9 C8 H8 126.4 . . ?
C9 C8 C12 107.2(5) . . ?
C12 C8 Fe1 69.0(3) . . ?
C12 C8 H8 126.4 . . ?
Fe1 C9 H9 126.3 . . ?
C8 C9 Fe1 69.6(3) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 Fe1 70.1(3) . . ?
C10 C9 C8 108.9(5) . . ?
C10 C9 H9 125.6 . . ?
Fe1 C10 H10 126.5 . . ?
C9 C10 Fe1 69.7(3) . . ?
C9 C10 H10 126.2 . . ?
C9 C10 C11 107.5(5) . . ?
C11 C10 Fe1 69.1(3) . . ?
C11 C10 H10 126.2 . . ?
Fe1 C11 H11 125.9 . . ?
C10 C11 Fe1 70.5(3) . . ?
C10 C11 H11 125.7 . . ?
C10 C11 C12 108.7(5) . . ?
C12 C11 Fe1 69.5(3) . . ?
C12 C11 H11 125.7 . . ?
C7 C12 Fe1 118.3(3) . . ?
C8 C12 Fe1 70.1(3) . . ?
C8 C12 C7 125.5(4) . . ?
C11 C12 Fe1 69.8(3) . . ?
C11 C12 C7 126.1(4) . . ?
C11 C12 C8 107.8(4) . . ?
O5 C13 O6 121.8(4) . . ?
O5 C13 C14 119.1(5) . . ?
O6 C13 C14 119.1(5) . . ?
C13 C14 Fe2 120.9(3) . . ?
C15 C14 Fe2 70.0(3) . . ?
C15 C14 C13 125.8(6) . . ?
C18 C14 Fe2 69.2(3) . . ?
C18 C14 C13 126.8(6) . . ?
C18 C14 C15 107.1(5) . . ?
Fe2 C15 H15 126.4 . . ?
C14 C15 Fe2 68.9(3) . . ?
C14 C15 H15 125.7 . . ?
C16 C15 Fe2 70.5(4) . . ?
C16 C15 C14 108.6(6) . . ?
C16 C15 H15 125.7 . . ?
Fe2 C16 H16 127.4 . . ?
C15 C16 Fe2 69.4(3) . . ?
C15 C16 H16 126.1 . . ?
C17 C16 Fe2 68.6(4) . . ?
C17 C16 C15 107.8(6) . . ?
C17 C16 H16 126.1 . . ?
Fe2 C17 H17 125.2 . . ?
C16 C17 Fe2 71.7(4) . . ?
C16 C17 H17 125.6 . . ?
C16 C17 C18 108.8(6) . . ?
C18 C17 Fe2 69.1(3) . . ?
C18 C17 H17 125.6 . . ?
Fe2 C18 H18 125.7 . . ?
C14 C18 Fe2 70.3(3) . . ?
C14 C18 C17 107.7(7) . . ?
C14 C18 H18 126.2 . . ?
C17 C18 Fe2 69.4(4) . . ?
C17 C18 H18 126.2 . . ?
N1 C19 H19 118.5 . . ?
N1 C19 C20 123.1(5) . . ?
C20 C19 H19 118.5 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(5) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 117.8(4) . . ?
C21 C22 C29 123.3(5) . . ?
C23 C22 C29 118.9(4) . . ?
N1 C23 C22 122.4(4) . . ?
N1 C23 C24 117.7(4) . . ?
C22 C23 C24 119.9(4) . . ?
N2 C24 C23 118.1(4) . . ?
N2 C24 C25 122.7(4) . . ?
C25 C24 C23 119.2(4) . . ?
C24 C25 C26 117.3(5) . . ?
C24 C25 C30 119.2(5) . . ?
C26 C25 C30 123.4(5) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(5) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(5) . . ?
C28 C27 H27 120.1 . . ?
N2 C28 C27 123.0(5) . . ?
N2 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C22 C29 H29 119.4 . . ?
C30 C29 C22 121.2(5) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.5(5) . . ?
C29 C30 H30 119.3 . . ?
C31 O7 H7 109.5 . . ?
C32 O8 H8A 109.5 . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1 O2 41.7(6) . . . . ?
Gd1 O1 C1 C2 -136.3(3) . . . . ?
Gd1 O2 C1 O1 -68.7(8) 3_777 . . . ?
Gd1 O2 C1 C2 109.3(6) 3_777 . . . ?
Gd1 O3 C7 O4 -42.4(6) . . . . ?
Gd1 O3 C7 C12 136.0(3) . . . . ?
Gd1 O4 C7 O3 56.9(6) 3_777 . . . ?
Gd1 O4 C7 C12 -121.5(4) 3_777 . . . ?
Gd1 O5 C13 O6 4.3(5) . . . . ?
Gd1 O5 C13 C14 -175.3(4) . . . . ?
Gd1 O6 C13 O5 -4.3(5) . . . . ?
Gd1 O6 C13 C14 175.3(4) . . . . ?
Gd1 N1 C19 C20 -165.3(4) . . . . ?
Gd1 N1 C23 C22 164.6(3) . . . . ?
Gd1 N1 C23 C24 -15.6(5) . . . . ?
Gd1 N2 C24 C23 12.5(5) . . . . ?
Gd1 N2 C24 C25 -168.7(3) . . . . ?
Gd1 N2 C28 C27 169.7(4) . . . . ?
Fe1 C2 C3 C4 59.9(3) . . . . ?
Fe1 C2 C6 C5 -60.0(4) . . . . ?
Fe1 C3 C4 C5 58.5(4) . . . . ?
Fe1 C4 C5 C6 59.1(4) . . . . ?
Fe1 C5 C6 C2 59.7(3) . . . . ?
Fe1 C8 C9 C10 -59.3(4) . . . . ?
Fe1 C8 C12 C7 -111.1(4) . . . . ?
Fe1 C8 C12 C11 59.8(3) . . . . ?
Fe1 C9 C10 C11 -59.0(4) . . . . ?
Fe1 C10 C11 C12 -59.2(3) . . . . ?
Fe1 C11 C12 C7 110.9(4) . . . . ?
Fe1 C11 C12 C8 -60.0(3) . . . . ?
Fe2 C14 C15 C16 59.6(4) . . . . ?
Fe2 C14 C18 C17 -59.6(4) . . . . ?
Fe2 C15 C16 C17 58.0(4) . . . . ?
Fe2 C16 C17 C18 59.3(4) . . . . ?
Fe2 C17 C18 C14 60.2(4) . . . . ?
O1 C1 C2 Fe1 90.9(4) . . . . ?
O1 C1 C2 C3 4.4(7) . . . . ?
O1 C1 C2 C6 175.7(4) . . . . ?
O2 C1 C2 Fe1 -87.2(5) . . . . ?
O2 C1 C2 C3 -173.7(4) . . . . ?
O2 C1 C2 C6 -2.4(6) . . . . ?
O3 C7 C12 Fe1 -87.8(4) . . . . ?
O3 C7 C12 C8 -3.1(6) . . . . ?
O3 C7 C12 C11 -172.4(4) . . . . ?
O4 C7 C12 Fe1 90.8(4) . . . . ?
O4 C7 C12 C8 175.5(4) . . . . ?
O4 C7 C12 C11 6.1(6) . . . . ?
O5 C13 C14 Fe2 98.7(5) . . . . ?
O5 C13 C14 C15 12.1(7) . . . . ?
O5 C13 C14 C18 -175.3(5) . . . . ?
O6 C13 C14 Fe2 -81.0(6) . . . . ?
O6 C13 C14 C15 -167.6(5) . . . . ?
O6 C13 C14 C18 5.0(7) . . . . ?
N1 C19 C20 C21 0.3(8) . . . . ?
N1 C23 C24 N2 1.9(6) . . . . ?
N1 C23 C24 C25 -177.0(4) . . . . ?
N2 C24 C25 C26 -1.3(7) . . . . ?
N2 C24 C25 C30 176.9(4) . . . . ?
C1 C2 C3 Fe1 113.6(4) . . . . ?
C1 C2 C3 C4 173.5(4) . . . . ?
C1 C2 C6 Fe1 -113.3(4) . . . . ?
C1 C2 C6 C5 -173.4(4) . . . . ?
C2 C3 C4 Fe1 -59.3(3) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C2 C6 Fe1 59.4(3) . . . . ?
C3 C2 C6 C5 -0.6(5) . . . . ?
C3 C4 C5 Fe1 -58.7(4) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C4 C5 C6 Fe1 -59.6(4) . . . . ?
C4 C5 C6 C2 0.1(6) . . . . ?
C6 C2 C3 Fe1 -59.0(3) . . . . ?
C6 C2 C3 C4 0.9(5) . . . . ?
C8 C9 C10 Fe1 59.0(4) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C9 C8 C12 Fe1 -59.6(3) . . . . ?
C9 C8 C12 C7 -170.8(4) . . . . ?
C9 C8 C12 C11 0.2(5) . . . . ?
C9 C10 C11 Fe1 59.3(4) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 Fe1 59.8(3) . . . . ?
C10 C11 C12 C7 170.7(4) . . . . ?
C10 C11 C12 C8 -0.2(5) . . . . ?
C12 C8 C9 Fe1 59.2(3) . . . . ?
C12 C8 C9 C10 -0.1(6) . . . . ?
C13 C14 C15 Fe2 114.3(5) . . . . ?
C13 C14 C15 C16 173.9(5) . . . . ?
C13 C14 C18 Fe2 -113.7(5) . . . . ?
C13 C14 C18 C17 -173.3(5) . . . . ?
C14 C15 C16 Fe2 -58.6(4) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C15 C14 C18 Fe2 60.1(3) . . . . ?
C15 C14 C18 C17 0.5(6) . . . . ?
C15 C16 C17 Fe2 -58.5(4) . . . . ?
C15 C16 C17 C18 0.8(7) . . . . ?
C16 C17 C18 Fe2 -60.9(4) . . . . ?
C16 C17 C18 C14 -0.8(7) . . . . ?
C18 C14 C15 Fe2 -59.5(4) . . . . ?
C18 C14 C15 C16 0.0(6) . . . . ?
C19 N1 C23 C22 -2.3(6) . . . . ?
C19 N1 C23 C24 177.4(4) . . . . ?
C19 C20 C21 C22 -1.1(8) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C20 C21 C22 C29 -178.3(5) . . . . ?
C21 C22 C23 N1 1.5(7) . . . . ?
C21 C22 C23 C24 -178.3(4) . . . . ?
C21 C22 C29 C30 176.6(5) . . . . ?
C22 C23 C24 N2 -178.4(4) . . . . ?
C22 C23 C24 C25 2.8(7) . . . . ?
C22 C29 C30 C25 0.5(8) . . . . ?
C23 N1 C19 C20 1.4(7) . . . . ?
C23 C22 C29 C30 -2.0(8) . . . . ?
C23 C24 C25 C26 177.5(4) . . . . ?
C23 C24 C25 C30 -4.3(7) . . . . ?
C24 N2 C28 C27 -0.9(7) . . . . ?
C24 C25 C26 C27 -1.1(8) . . . . ?
C24 C25 C30 C29 2.7(8) . . . . ?
C25 C26 C27 C28 2.5(8) . . . . ?
C26 C25 C30 C29 -179.1(5) . . . . ?
C26 C27 C28 N2 -1.5(8) . . . . ?
C28 N2 C24 C23 -176.5(4) . . . . ?
C28 N2 C24 C25 2.3(7) . . . . ?
C29 C22 C23 N1 -179.9(4) . . . . ?
C29 C22 C23 C24 0.3(7) . . . . ?
C30 C25 C26 C27 -179.3(5) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160317b
_database_code_depnum_ccdc_archive 'CCDC 1469588'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-04-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H40 Fe3 N4 O12 Sm2, 2(C H4 O)'
_chemical_formula_sum            'C62 H48 Fe3 N4 O14 Sm2'
_chemical_formula_weight         1541.29
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6942(9)
_cell_length_b                   17.7327(16)
_cell_length_c                   15.3367(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.478(2)
_cell_angle_gamma                90
_cell_volume                     2758.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4948
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.576
_cell_measurement_theta_min      2.313
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    2.940
_exptl_absorpt_correction_T_max  0.6837
_exptl_absorpt_correction_T_min  0.5512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13725
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.313
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3695
_reflns_number_total             4857
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4857
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+2.2763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-O7 \\sim C32-O8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim O8 \\sim C31 \\sim C32: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Sof(O8)=Sof(H8)=Sof(C32)=Sof(H32a)=Sof(H32b)=Sof(H32c)=1-FVAR(1)
 Sof(O7)=Sof(H7)=Sof(C31)=Sof(H31a)=Sof(H31b)=Sof(H31c)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
5.b Tetrahedral OH refined with riding coordinates:
 O7(H7), O8(H8)
5.c Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C32(H32a,H32b,H32c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.53970(2) 0.51303(2) 0.36892(2) 0.03121(8) Uani 1 1 d . . . . .
Fe1 Fe 0.55498(7) 0.76167(4) 0.56654(5) 0.04021(18) Uani 1 1 d . . . . .
Fe2 Fe 0.5000 0.5000 0.0000 0.0582(3) Uani 1 2 d S T P . .
O1 O 0.4004(3) 0.61294(16) 0.3902(2) 0.0392(8) Uani 1 1 d . . . . .
O2 O 0.3741(3) 0.58073(18) 0.5232(2) 0.0481(9) Uani 1 1 d . . . . .
O3 O 0.6720(3) 0.58505(16) 0.4950(2) 0.0387(8) Uani 1 1 d . . . . .
O4 O 0.6420(3) 0.56233(17) 0.6301(2) 0.0446(8) Uani 1 1 d . . . . .
O5 O 0.5486(3) 0.42694(18) 0.2441(2) 0.0494(9) Uani 1 1 d . . . . .
O6 O 0.4014(3) 0.51871(18) 0.2076(2) 0.0462(8) Uani 1 1 d . . . . .
N1 N 0.6298(3) 0.6301(2) 0.3032(2) 0.0345(9) Uani 1 1 d . . . . .
N2 N 0.7850(4) 0.5078(2) 0.3655(2) 0.0373(9) Uani 1 1 d . . . . .
C1 C 0.3864(4) 0.6292(2) 0.4661(3) 0.0328(10) Uani 1 1 d . . . . .
C2 C 0.3846(4) 0.7092(3) 0.4921(3) 0.0374(11) Uani 1 1 d . . . . .
C3 C 0.3759(5) 0.7358(3) 0.5783(3) 0.0463(13) Uani 1 1 d . . . . .
H3 H 0.3613 0.7063 0.6243 0.056 Uiso 1 1 calc R . . . .
C4 C 0.3932(5) 0.8143(3) 0.5809(4) 0.0612(16) Uani 1 1 d . . . . .
H4 H 0.3922 0.8457 0.6292 0.073 Uiso 1 1 calc R . . . .
C5 C 0.4124(6) 0.8377(3) 0.4988(4) 0.0630(17) Uani 1 1 d . . . . .
H5 H 0.4254 0.8871 0.4834 0.076 Uiso 1 1 calc R . . . .
C6 C 0.4086(5) 0.7730(3) 0.4428(3) 0.0489(13) Uani 1 1 d . . . . .
H6 H 0.4197 0.7725 0.3851 0.059 Uiso 1 1 calc R . . . .
C7 C 0.6705(4) 0.6043(2) 0.5739(3) 0.0315(10) Uani 1 1 d . . . . .
C8 C 0.7038(4) 0.6845(2) 0.6004(3) 0.0344(11) Uani 1 1 d . . . . .
C9 C 0.7303(5) 0.7416(3) 0.5439(4) 0.0462(12) Uani 1 1 d . . . . .
H9 H 0.7427 0.7346 0.4871 0.055 Uiso 1 1 calc R . . . .
C10 C 0.7346(5) 0.8112(3) 0.5901(5) 0.0634(17) Uani 1 1 d . . . . .
H10 H 0.7500 0.8580 0.5683 0.076 Uiso 1 1 calc R . . . .
C11 C 0.7117(5) 0.7980(3) 0.6742(4) 0.0600(16) Uani 1 1 d . . . . .
H11 H 0.7098 0.8343 0.7175 0.072 Uiso 1 1 calc R . . . .
C12 C 0.6922(4) 0.7201(3) 0.6813(3) 0.0453(12) Uani 1 1 d . . . . .
H12 H 0.6748 0.6959 0.7300 0.054 Uiso 1 1 calc R . . . .
C13 C 0.4603(5) 0.4632(3) 0.1846(3) 0.0441(13) Uani 1 1 d . . . . .
C14 C 0.4252(6) 0.4427(3) 0.0864(3) 0.0526(14) Uani 1 1 d . . . . .
C15 C 0.4984(7) 0.3920(3) 0.0478(4) 0.0683(18) Uani 1 1 d . . . . .
H15 H 0.5709 0.3633 0.0804 0.082 Uiso 1 1 calc R . . . .
C16 C 0.4401(9) 0.3939(4) -0.0483(5) 0.089(3) Uani 1 1 d . . . . .
H16 H 0.4680 0.3664 -0.0903 0.107 Uiso 1 1 calc R . . . .
C17 C 0.3349(8) 0.4432(5) -0.0702(4) 0.084(2) Uani 1 1 d . . . . .
H17 H 0.2808 0.4546 -0.1293 0.100 Uiso 1 1 calc R . . . .
C18 C 0.3229(6) 0.4737(4) 0.0127(4) 0.0694(19) Uani 1 1 d . . . . .
H18 H 0.2593 0.5078 0.0174 0.083 Uiso 1 1 calc R . . . .
C19 C 0.5550(5) 0.6893(3) 0.2713(3) 0.0433(12) Uani 1 1 d . . . . .
H19 H 0.4645 0.6844 0.2593 0.052 Uiso 1 1 calc R . . . .
C20 C 0.6035(5) 0.7586(3) 0.2547(3) 0.0541(14) Uani 1 1 d . . . . .
H20 H 0.5465 0.7988 0.2322 0.065 Uiso 1 1 calc R . . . .
C21 C 0.7356(5) 0.7670(3) 0.2719(3) 0.0489(13) Uani 1 1 d . . . . .
H21 H 0.7696 0.8132 0.2616 0.059 Uiso 1 1 calc R . . . .
C22 C 0.8202(5) 0.7058(3) 0.3051(3) 0.0397(11) Uani 1 1 d . . . . .
C23 C 0.7625(4) 0.6374(3) 0.3194(3) 0.0329(10) Uani 1 1 d . . . . .
C24 C 0.8434(4) 0.5721(2) 0.3506(3) 0.0331(10) Uani 1 1 d . . . . .
C25 C 0.9804(5) 0.5767(3) 0.3640(3) 0.0413(12) Uani 1 1 d . . . . .
C26 C 1.0546(5) 0.5113(3) 0.3907(4) 0.0553(14) Uani 1 1 d . . . . .
H26 H 1.1450 0.5123 0.4006 0.066 Uiso 1 1 calc R . . . .
C27 C 0.9956(5) 0.4461(3) 0.4025(4) 0.0521(14) Uani 1 1 d . . . . .
H27 H 1.0441 0.4018 0.4181 0.063 Uiso 1 1 calc R . . . .
C28 C 0.8601(5) 0.4467(3) 0.3905(3) 0.0452(12) Uani 1 1 d . . . . .
H28 H 0.8208 0.4022 0.4006 0.054 Uiso 1 1 calc R . . . .
C29 C 0.9599(5) 0.7092(3) 0.3238(4) 0.0521(14) Uani 1 1 d . . . . .
H29 H 0.9993 0.7547 0.3174 0.062 Uiso 1 1 calc R . . . .
C30 C 1.0343(5) 0.6477(3) 0.3505(4) 0.0560(15) Uani 1 1 d . . . . .
H30 H 1.1246 0.6513 0.3605 0.067 Uiso 1 1 calc R . . . .
O7 O 0.1059(13) 0.5022(8) 0.1866(9) 0.143(3) Uani 0.580(9) 1 d D U . A 1
H7 H 0.1672 0.4725 0.1945 0.171 Uiso 0.580(9) 1 calc R . . A 1
O8 O 0.1238(19) 0.5071(10) 0.1285(12) 0.147(4) Uani 0.420(9) 1 d D U . A 2
H8 H 0.2016 0.5190 0.1411 0.176 Uiso 0.420(9) 1 calc R . . A 2
C31 C -0.0474(15) 0.4516(11) 0.1497(11) 0.149(5) Uani 0.580(9) 1 d D U . A 1
H31A H -0.0396 0.4062 0.1852 0.224 Uiso 0.580(9) 1 calc GR . . A 1
H31B H -0.0685 0.4391 0.0858 0.224 Uiso 0.580(9) 1 calc GR . . A 1
H31C H -0.1161 0.4826 0.1585 0.224 Uiso 0.580(9) 1 calc GR . . A 1
C32 C 0.109(2) 0.4322(14) 0.2012(15) 0.145(4) Uani 0.420(9) 1 d D U . A 2
H32A H 0.1594 0.3898 0.1925 0.218 Uiso 0.420(9) 1 calc GR . . A 2
H32B H 0.0178 0.4180 0.1862 0.218 Uiso 0.420(9) 1 calc GR . . A 2
H32C H 0.1411 0.4484 0.2641 0.218 Uiso 0.420(9) 1 calc GR . . A 2


_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
Sm1 O1 2.403(3) . ?
Sm1 O2 2.320(3) 3_666 ?
Sm1 O3 2.374(3) . ?
Sm1 O4 2.362(3) 3_666 ?
Sm1 O5 2.473(3) . ?
Sm1 O6 2.449(3) . ?
Sm1 N1 2.621(4) . ?
Sm1 N2 2.642(4) . ?
Fe1 C2 2.043(5) . ?
Fe1 C3 2.032(5) . ?
Fe1 C4 2.037(5) . ?
Fe1 C5 2.054(5) . ?
Fe1 C6 2.051(5) . ?
Fe1 C8 2.038(4) . ?
Fe1 C9 2.044(5) . ?
Fe1 C10 2.037(5) . ?
Fe1 C11 2.048(5) . ?
Fe1 C12 2.039(5) . ?
Fe2 C14 2.024(5) 3_665 ?
Fe2 C14 2.024(5) . ?
Fe2 C15 2.052(6) 3_665 ?
Fe2 C15 2.052(6) . ?
Fe2 C16 2.049(6) 3_665 ?
Fe2 C16 2.049(6) . ?
Fe2 C17 2.021(6) 3_665 ?
Fe2 C17 2.021(6) . ?
Fe2 C18 2.019(6) 3_665 ?
Fe2 C18 2.019(6) . ?
O1 C1 1.254(5) . ?
O2 Sm1 2.320(3) 3_666 ?
O2 C1 1.264(5) . ?
O3 C7 1.263(5) . ?
O4 Sm1 2.362(3) 3_666 ?
O4 C7 1.247(5) . ?
O5 C13 1.262(6) . ?
O6 C13 1.276(6) . ?
N1 C19 1.317(5) . ?
N1 C23 1.366(5) . ?
N2 C24 1.354(5) . ?
N2 C28 1.331(6) . ?
C1 C2 1.475(6) . ?
C2 C3 1.434(6) . ?
C2 C6 1.429(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.425(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.490(6) . ?
C8 C9 1.419(6) . ?
C8 C12 1.431(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.417(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.407(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.407(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.479(6) . ?
C14 C15 1.436(7) . ?
C14 C18 1.411(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.408(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.424(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.389(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.360(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.401(7) . ?
C22 C23 1.410(6) . ?
C22 C29 1.430(7) . ?
C23 C24 1.433(6) . ?
C24 C25 1.415(6) . ?
C25 C26 1.392(7) . ?
C25 C30 1.427(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.356(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.402(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.335(7) . ?
C30 H30 0.9300 . ?
O7 H7 0.8200 . ?
O7 C31 1.795(17) . ?
O8 H8 0.8200 . ?
O8 C32 1.77(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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 Sm1 O5 137.55(11) . . ?
O1 Sm1 O6 84.54(11) . . ?
O1 Sm1 N1 77.75(11) . . ?
O1 Sm1 N2 133.68(11) . . ?
O2 Sm1 O1 123.70(11) 3_666 . ?
O2 Sm1 O3 78.77(11) 3_666 . ?
O2 Sm1 O4 74.43(11) 3_666 3_666 ?
O2 Sm1 O5 90.31(12) 3_666 . ?
O2 Sm1 O6 136.54(11) 3_666 . ?
O2 Sm1 N1 136.91(11) 3_666 . ?
O2 Sm1 N2 79.44(12) 3_666 . ?
O3 Sm1 O1 74.21(10) . . ?
O3 Sm1 O5 143.41(11) . . ?
O3 Sm1 O6 144.46(10) . . ?
O3 Sm1 N1 71.96(11) . . ?
O3 Sm1 N2 72.28(11) . . ?
O4 Sm1 O1 82.50(10) 3_666 . ?
O4 Sm1 O3 125.31(11) 3_666 . ?
O4 Sm1 O5 83.66(11) 3_666 . ?
O4 Sm1 O6 78.19(11) 3_666 . ?
O4 Sm1 N1 148.66(11) 3_666 . ?
O4 Sm1 N2 143.55(11) 3_666 . ?
O5 Sm1 N1 94.71(11) . . ?
O5 Sm1 N2 71.40(11) . . ?
O6 Sm1 O5 53.34(11) . . ?
O6 Sm1 N1 75.93(11) . . ?
O6 Sm1 N2 105.48(11) . . ?
N1 Sm1 N2 62.06(11) . . ?
C2 Fe1 C5 68.2(2) . . ?
C2 Fe1 C6 40.86(18) . . ?
C2 Fe1 C9 121.97(19) . . ?
C2 Fe1 C11 162.0(2) . . ?
C3 Fe1 C2 41.22(18) . . ?
C3 Fe1 C4 40.3(2) . . ?
C3 Fe1 C5 67.9(2) . . ?
C3 Fe1 C6 68.9(2) . . ?
C3 Fe1 C8 120.50(19) . . ?
C3 Fe1 C9 156.49(19) . . ?
C3 Fe1 C10 160.7(2) . . ?
C3 Fe1 C11 123.5(2) . . ?
C3 Fe1 C12 106.4(2) . . ?
C4 Fe1 C2 68.4(2) . . ?
C4 Fe1 C5 40.0(2) . . ?
C4 Fe1 C6 68.3(2) . . ?
C4 Fe1 C8 154.3(2) . . ?
C4 Fe1 C9 162.6(2) . . ?
C4 Fe1 C11 105.9(2) . . ?
C4 Fe1 C12 118.4(2) . . ?
C6 Fe1 C5 40.6(2) . . ?
C8 Fe1 C2 108.81(17) . . ?
C8 Fe1 C5 164.7(2) . . ?
C8 Fe1 C6 127.37(19) . . ?
C8 Fe1 C9 40.69(17) . . ?
C8 Fe1 C11 68.44(19) . . ?
C8 Fe1 C12 41.11(17) . . ?
C9 Fe1 C5 127.1(2) . . ?
C9 Fe1 C6 109.4(2) . . ?
C9 Fe1 C11 68.4(2) . . ?
C10 Fe1 C2 156.8(2) . . ?
C10 Fe1 C4 124.6(2) . . ?
C10 Fe1 C5 108.3(2) . . ?
C10 Fe1 C6 121.5(2) . . ?
C10 Fe1 C8 68.2(2) . . ?
C10 Fe1 C9 40.6(2) . . ?
C10 Fe1 C11 40.3(2) . . ?
C10 Fe1 C12 67.8(2) . . ?
C11 Fe1 C5 119.2(2) . . ?
C11 Fe1 C6 154.7(2) . . ?
C12 Fe1 C2 126.0(2) . . ?
C12 Fe1 C5 152.9(2) . . ?
C12 Fe1 C6 164.40(19) . . ?
C12 Fe1 C9 68.6(2) . . ?
C12 Fe1 C11 40.3(2) . . ?
C14 Fe2 C14 180.0 3_665 . ?
C14 Fe2 C15 41.2(2) 3_665 3_665 ?
C14 Fe2 C15 138.8(2) 3_665 . ?
C14 Fe2 C15 138.8(2) . 3_665 ?
C14 Fe2 C15 41.2(2) . . ?
C14 Fe2 C16 111.6(2) . 3_665 ?
C14 Fe2 C16 68.4(2) 3_665 3_665 ?
C14 Fe2 C16 111.6(2) 3_665 . ?
C14 Fe2 C16 68.4(2) . . ?
C15 Fe2 C15 180.0 . 3_665 ?
C16 Fe2 C15 139.9(3) 3_665 . ?
C16 Fe2 C15 40.1(3) 3_665 3_665 ?
C16 Fe2 C15 139.9(3) . 3_665 ?
C16 Fe2 C15 40.1(3) . . ?
C16 Fe2 C16 180.0 3_665 . ?
C17 Fe2 C14 111.2(2) . 3_665 ?
C17 Fe2 C14 68.8(2) 3_665 3_665 ?
C17 Fe2 C14 68.8(2) . . ?
C17 Fe2 C14 111.2(2) 3_665 . ?
C17 Fe2 C15 67.7(3) . . ?
C17 Fe2 C15 112.3(3) . 3_665 ?
C17 Fe2 C15 67.7(3) 3_665 3_665 ?
C17 Fe2 C15 112.3(3) 3_665 . ?
C17 Fe2 C16 39.6(3) . . ?
C17 Fe2 C16 140.4(3) 3_665 . ?
C17 Fe2 C16 39.6(3) 3_665 3_665 ?
C17 Fe2 C16 140.4(3) . 3_665 ?
C17 Fe2 C17 180.0 . 3_665 ?
C18 Fe2 C14 139.1(2) . 3_665 ?
C18 Fe2 C14 40.9(2) 3_665 3_665 ?
C18 Fe2 C14 40.9(2) . . ?
C18 Fe2 C14 139.1(2) 3_665 . ?
C18 Fe2 C15 111.4(3) . 3_665 ?
C18 Fe2 C15 111.4(3) 3_665 . ?
C18 Fe2 C15 68.6(3) . . ?
C18 Fe2 C15 68.6(3) 3_665 3_665 ?
C18 Fe2 C16 68.1(3) 3_665 3_665 ?
C18 Fe2 C16 111.9(3) . 3_665 ?
C18 Fe2 C16 111.9(3) 3_665 . ?
C18 Fe2 C16 68.1(3) . . ?
C18 Fe2 C17 41.3(2) 3_665 3_665 ?
C18 Fe2 C17 138.7(2) 3_665 . ?
C18 Fe2 C17 41.3(2) . . ?
C18 Fe2 C17 138.7(2) . 3_665 ?
C18 Fe2 C18 180.0 . 3_665 ?
C1 O1 Sm1 123.9(3) . . ?
C1 O2 Sm1 151.2(3) . 3_666 ?
C7 O3 Sm1 137.8(3) . . ?
C7 O4 Sm1 136.4(3) . 3_666 ?
C13 O5 Sm1 92.4(3) . . ?
C13 O6 Sm1 93.1(3) . . ?
C19 N1 Sm1 121.3(3) . . ?
C19 N1 C23 117.8(4) . . ?
C23 N1 Sm1 119.5(3) . . ?
C24 N2 Sm1 119.2(3) . . ?
C28 N2 Sm1 122.3(3) . . ?
C28 N2 C24 117.8(4) . . ?
O1 C1 O2 123.8(4) . . ?
O1 C1 C2 119.2(4) . . ?
O2 C1 C2 117.0(4) . . ?
C1 C2 Fe1 120.2(3) . . ?
C3 C2 Fe1 69.0(3) . . ?
C3 C2 C1 125.2(4) . . ?
C6 C2 Fe1 69.9(3) . . ?
C6 C2 C1 126.8(4) . . ?
C6 C2 C3 107.5(4) . . ?
Fe1 C3 H3 125.7 . . ?
C2 C3 Fe1 69.8(3) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Fe1 70.0(3) . . ?
C4 C3 C2 107.8(5) . . ?
C4 C3 H3 126.1 . . ?
Fe1 C4 H4 125.8 . . ?
C3 C4 Fe1 69.6(3) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 Fe1 70.6(3) . . ?
C5 C4 C3 108.9(5) . . ?
C5 C4 H4 125.5 . . ?
Fe1 C5 H5 126.9 . . ?
C4 C5 Fe1 69.4(3) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 C6 108.6(5) . . ?
C6 C5 Fe1 69.6(3) . . ?
C6 C5 H5 125.7 . . ?
Fe1 C6 H6 126.1 . . ?
C2 C6 Fe1 69.2(3) . . ?
C2 C6 H6 126.4 . . ?
C5 C6 Fe1 69.8(3) . . ?
C5 C6 C2 107.1(5) . . ?
C5 C6 H6 126.4 . . ?
O3 C7 C8 116.4(4) . . ?
O4 C7 O3 125.5(4) . . ?
O4 C7 C8 118.1(4) . . ?
C7 C8 Fe1 118.2(3) . . ?
C9 C8 Fe1 69.9(3) . . ?
C9 C8 C7 126.2(4) . . ?
C9 C8 C12 107.7(4) . . ?
C12 C8 Fe1 69.5(3) . . ?
C12 C8 C7 125.3(4) . . ?
Fe1 C9 H9 126.4 . . ?
C8 C9 Fe1 69.4(3) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 Fe1 69.4(3) . . ?
C10 C9 C8 107.3(5) . . ?
C10 C9 H9 126.4 . . ?
Fe1 C10 H10 125.9 . . ?
C9 C10 Fe1 70.0(3) . . ?
C9 C10 H10 125.5 . . ?
C11 C10 Fe1 70.3(3) . . ?
C11 C10 C9 109.1(5) . . ?
C11 C10 H10 125.5 . . ?
Fe1 C11 H11 126.6 . . ?
C10 C11 Fe1 69.4(3) . . ?
C10 C11 H11 126.1 . . ?
C12 C11 Fe1 69.5(3) . . ?
C12 C11 C10 107.8(5) . . ?
C12 C11 H11 126.1 . . ?
Fe1 C12 H12 126.0 . . ?
C8 C12 Fe1 69.4(3) . . ?
C8 C12 H12 125.9 . . ?
C11 C12 Fe1 70.2(3) . . ?
C11 C12 C8 108.1(5) . . ?
C11 C12 H12 125.9 . . ?
O5 C13 O6 121.0(4) . . ?
O5 C13 C14 120.1(5) . . ?
O6 C13 C14 118.9(5) . . ?
C13 C14 Fe2 121.2(3) . . ?
C15 C14 Fe2 70.4(3) . . ?
C15 C14 C13 125.3(6) . . ?
C18 C14 Fe2 69.4(3) . . ?
C18 C14 C13 127.0(5) . . ?
C18 C14 C15 107.4(5) . . ?
Fe2 C15 H15 127.1 . . ?
C14 C15 Fe2 68.3(3) . . ?
C14 C15 H15 126.3 . . ?
C16 C15 Fe2 69.8(4) . . ?
C16 C15 C14 107.3(6) . . ?
C16 C15 H15 126.3 . . ?
Fe2 C16 H16 126.9 . . ?
C15 C16 Fe2 70.1(3) . . ?
C15 C16 H16 125.5 . . ?
C17 C16 Fe2 69.1(4) . . ?
C17 C16 C15 109.1(6) . . ?
C17 C16 H16 125.5 . . ?
Fe2 C17 H17 125.4 . . ?
C16 C17 Fe2 71.3(4) . . ?
C16 C17 H17 125.7 . . ?
C16 C17 C18 108.7(6) . . ?
C18 C17 Fe2 69.2(3) . . ?
C18 C17 H17 125.7 . . ?
Fe2 C18 H18 126.1 . . ?
C14 C18 Fe2 69.8(3) . . ?
C14 C18 C17 107.5(7) . . ?
C14 C18 H18 126.2 . . ?
C17 C18 Fe2 69.5(4) . . ?
C17 C18 H18 126.2 . . ?
N1 C19 H19 118.1 . . ?
N1 C19 C20 123.7(5) . . ?
C20 C19 H19 118.1 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.1(5) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 117.3(4) . . ?
C21 C22 C29 123.7(5) . . ?
C23 C22 C29 119.0(4) . . ?
N1 C23 C22 122.3(4) . . ?
N1 C23 C24 117.8(4) . . ?
C22 C23 C24 119.9(4) . . ?
N2 C24 C23 118.3(4) . . ?
N2 C24 C25 122.4(4) . . ?
C25 C24 C23 119.3(4) . . ?
C24 C25 C30 118.5(5) . . ?
C26 C25 C24 117.5(5) . . ?
C26 C25 C30 124.0(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(5) . . ?
C28 C27 H27 120.6 . . ?
N2 C28 C27 123.2(5) . . ?
N2 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C22 C29 H29 119.6 . . ?
C30 C29 C22 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 118.8 . . ?
C29 C30 C25 122.3(5) . . ?
C29 C30 H30 118.8 . . ?
C31 O7 H7 109.5 . . ?
C32 O8 H8 109.5 . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O7 H7 O6 0.82 2.58 3.088(14) 121.2 .
O8 H8 O6 0.82 2.06 2.836(19) 159.0 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C1 O2 -42.0(6) . . . . ?
Sm1 O1 C1 C2 137.7(3) . . . . ?
Sm1 O2 C1 O1 71.4(8) 3_666 . . . ?
Sm1 O2 C1 C2 -108.3(6) 3_666 . . . ?
Sm1 O3 C7 O4 42.7(6) . . . . ?
Sm1 O3 C7 C8 -136.3(3) . . . . ?
Sm1 O4 C7 O3 -56.9(6) 3_666 . . . ?
Sm1 O4 C7 C8 122.0(4) 3_666 . . . ?
Sm1 O5 C13 O6 -4.4(4) . . . . ?
Sm1 O5 C13 C14 174.5(4) . . . . ?
Sm1 O6 C13 O5 4.4(5) . . . . ?
Sm1 O6 C13 C14 -174.4(4) . . . . ?
Sm1 N1 C19 C20 165.3(4) . . . . ?
Sm1 N1 C23 C22 -165.1(3) . . . . ?
Sm1 N1 C23 C24 15.9(5) . . . . ?
Sm1 N2 C24 C23 -12.1(5) . . . . ?
Sm1 N2 C24 C25 168.4(3) . . . . ?
Sm1 N2 C28 C27 -170.1(4) . . . . ?
Fe1 C2 C3 C4 60.0(3) . . . . ?
Fe1 C2 C6 C5 -59.8(3) . . . . ?
Fe1 C3 C4 C5 59.9(4) . . . . ?
Fe1 C4 C5 C6 58.7(4) . . . . ?
Fe1 C5 C6 C2 59.4(3) . . . . ?
Fe1 C8 C9 C10 59.3(3) . . . . ?
Fe1 C8 C12 C11 -59.8(3) . . . . ?
Fe1 C9 C10 C11 59.6(4) . . . . ?
Fe1 C10 C11 C12 59.1(4) . . . . ?
Fe1 C11 C12 C8 59.3(3) . . . . ?
Fe2 C14 C15 C16 -59.1(4) . . . . ?
Fe2 C14 C18 C17 59.5(4) . . . . ?
Fe2 C15 C16 C17 -58.2(5) . . . . ?
Fe2 C16 C17 C18 -59.4(4) . . . . ?
Fe2 C17 C18 C14 -59.7(4) . . . . ?
O1 C1 C2 Fe1 -92.3(4) . . . . ?
O1 C1 C2 C3 -176.8(4) . . . . ?
O1 C1 C2 C6 -5.8(7) . . . . ?
O2 C1 C2 Fe1 87.4(5) . . . . ?
O2 C1 C2 C3 2.9(6) . . . . ?
O2 C1 C2 C6 173.9(4) . . . . ?
O3 C7 C8 Fe1 88.1(4) . . . . ?
O3 C7 C8 C9 3.3(6) . . . . ?
O3 C7 C8 C12 171.9(4) . . . . ?
O4 C7 C8 Fe1 -91.0(4) . . . . ?
O4 C7 C8 C9 -175.7(4) . . . . ?
O4 C7 C8 C12 -7.1(6) . . . . ?
O5 C13 C14 Fe2 -98.5(5) . . . . ?
O5 C13 C14 C15 -11.4(7) . . . . ?
O5 C13 C14 C18 175.0(5) . . . . ?
O6 C13 C14 Fe2 80.4(6) . . . . ?
O6 C13 C14 C15 167.5(4) . . . . ?
O6 C13 C14 C18 -6.2(7) . . . . ?
N1 C19 C20 C21 0.0(8) . . . . ?
N1 C23 C24 N2 -2.4(6) . . . . ?
N1 C23 C24 C25 177.2(4) . . . . ?
N2 C24 C25 C26 2.1(7) . . . . ?
N2 C24 C25 C30 -177.3(4) . . . . ?
C1 C2 C3 Fe1 112.9(4) . . . . ?
C1 C2 C3 C4 172.9(4) . . . . ?
C1 C2 C6 Fe1 -113.3(4) . . . . ?
C1 C2 C6 C5 -173.1(4) . . . . ?
C2 C3 C4 Fe1 -59.8(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C2 C6 Fe1 58.9(3) . . . . ?
C3 C2 C6 C5 -0.8(5) . . . . ?
C3 C4 C5 Fe1 -59.3(4) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 Fe1 -58.5(4) . . . . ?
C4 C5 C6 C2 0.9(6) . . . . ?
C6 C2 C3 Fe1 -59.5(3) . . . . ?
C6 C2 C3 C4 0.5(5) . . . . ?
C7 C8 C9 Fe1 110.8(4) . . . . ?
C7 C8 C9 C10 170.1(4) . . . . ?
C7 C8 C12 Fe1 -110.6(4) . . . . ?
C7 C8 C12 C11 -170.4(4) . . . . ?
C8 C9 C10 Fe1 -59.3(3) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C9 C8 C12 Fe1 59.7(3) . . . . ?
C9 C8 C12 C11 -0.1(5) . . . . ?
C9 C10 C11 Fe1 -59.4(4) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C10 C11 C12 Fe1 -59.0(4) . . . . ?
C10 C11 C12 C8 0.3(6) . . . . ?
C12 C8 C9 Fe1 -59.4(3) . . . . ?
C12 C8 C9 C10 -0.1(5) . . . . ?
C13 C14 C15 Fe2 -114.9(5) . . . . ?
C13 C14 C15 C16 -174.1(5) . . . . ?
C13 C14 C18 Fe2 114.2(5) . . . . ?
C13 C14 C18 C17 173.6(5) . . . . ?
C14 C15 C16 Fe2 58.2(4) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C14 C18 Fe2 -60.4(3) . . . . ?
C15 C14 C18 C17 -1.0(6) . . . . ?
C15 C16 C17 Fe2 58.8(4) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C17 C18 Fe2 60.6(5) . . . . ?
C16 C17 C18 C14 1.0(7) . . . . ?
C18 C14 C15 Fe2 59.8(3) . . . . ?
C18 C14 C15 C16 0.7(6) . . . . ?
C19 N1 C23 C22 1.5(6) . . . . ?
C19 N1 C23 C24 -177.6(4) . . . . ?
C19 C20 C21 C22 0.5(8) . . . . ?
C20 C21 C22 C23 -0.1(7) . . . . ?
C20 C21 C22 C29 179.2(5) . . . . ?
C21 C22 C23 N1 -0.9(6) . . . . ?
C21 C22 C23 C24 178.1(4) . . . . ?
C21 C22 C29 C30 -176.2(5) . . . . ?
C22 C23 C24 N2 178.6(4) . . . . ?
C22 C23 C24 C25 -1.9(6) . . . . ?
C22 C29 C30 C25 -1.8(8) . . . . ?
C23 N1 C19 C20 -1.0(7) . . . . ?
C23 C22 C29 C30 3.0(7) . . . . ?
C23 C24 C25 C26 -177.4(4) . . . . ?
C23 C24 C25 C30 3.2(6) . . . . ?
C24 N2 C28 C27 0.4(7) . . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
C24 C25 C30 C29 -1.4(8) . . . . ?
C25 C26 C27 C28 -2.3(8) . . . . ?
C26 C25 C30 C29 179.2(5) . . . . ?
C26 C27 C28 N2 2.0(8) . . . . ?
C28 N2 C24 C23 177.1(4) . . . . ?
C28 N2 C24 C25 -2.4(6) . . . . ?
C29 C22 C23 N1 179.8(4) . . . . ?
C29 C22 C23 C24 -1.2(6) . . . . ?
C30 C25 C26 C27 179.7(5) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160316g
_database_code_depnum_ccdc_archive 'CCDC 1469587'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H32 Fe2 N6 Nd2 O14'
_chemical_formula_sum            'C48 H32 Fe2 N6 Nd2 O14'
_chemical_formula_weight         1316.97
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Nd Nd -0.1943 3.0179 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0408(13)
_cell_length_b                   11.8581(11)
_cell_length_c                   14.7027(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.905(2)
_cell_angle_gamma                90
_cell_volume                     2315.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3115
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.7606
_cell_measurement_theta_min      0.6389
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.639
_exptl_absorpt_coefficient_mu    2.895
_exptl_absorpt_correction_T_max  0.7606
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11612
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3088
_reflns_number_total             4070
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.511
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0964P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1552
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.40811(3) 0.01533(3) 0.07676(3) 0.03091(19) Uani 1 1 d . . . . .
Fe1 Fe 0.67038(8) 0.32712(9) 0.16473(8) 0.0362(3) Uani 1 1 d . . . . .
O1 O 0.5855(4) 0.0317(4) 0.0998(4) 0.0325(12) Uani 1 1 d . . . . .
O2 O 0.7279(4) 0.0474(5) 0.0685(4) 0.0394(12) Uani 1 1 d . . . . .
O3 O 0.4388(4) 0.1929(4) 0.0159(4) 0.0376(12) Uani 1 1 d . . . . .
O4 O 0.5483(4) 0.1789(4) -0.0634(4) 0.0375(12) Uani 1 1 d . . . . .
O5 O 0.4367(4) 0.0951(5) 0.2409(4) 0.0511(15) Uani 1 1 d . . . . .
O6 O 0.4899(5) -0.0754(5) 0.2472(4) 0.0525(15) Uani 1 1 d . . . . .
O7 O 0.5059(9) 0.0145(6) 0.3794(5) 0.097(3) Uani 1 1 d . . . . .
N1 N 0.2526(5) 0.1473(6) 0.0732(5) 0.0379(15) Uani 1 1 d . . . . .
N2 N 0.2654(5) -0.0736(6) 0.1304(5) 0.0442(16) Uani 1 1 d . . . . .
N3 N 0.4787(6) 0.0107(7) 0.2914(5) 0.0491(19) Uani 1 1 d . . . . .
C1 C 0.6736(5) 0.0747(6) 0.1168(5) 0.0322(17) Uani 1 1 d . . . . .
C2 C 0.7094(5) 0.1606(6) 0.1928(5) 0.0337(17) Uani 1 1 d . . . . .
C3 C 0.6589(6) 0.2030(6) 0.2568(5) 0.0394(18) Uani 1 1 d . . . . .
H3 H 0.5988 0.1762 0.2626 0.047 Uiso 1 1 calc R . . . .
C4 C 0.7177(7) 0.2930(7) 0.3093(5) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.7032 0.3348 0.3568 0.056 Uiso 1 1 calc R . . . .
C5 C 0.8018(6) 0.3092(7) 0.2780(6) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.8519 0.3632 0.3009 0.054 Uiso 1 1 calc R . . . .
C6 C 0.7965(6) 0.2291(7) 0.2060(6) 0.0407(19) Uani 1 1 d . . . . .
H6 H 0.8422 0.2219 0.1725 0.049 Uiso 1 1 calc R . . . .
C7 C 0.5112(5) 0.2294(6) -0.0064(5) 0.0350(18) Uani 1 1 d . . . . .
C8 C 0.5587(6) 0.3367(6) 0.0372(5) 0.0360(18) Uani 1 1 d . . . . .
C9 C 0.5318(6) 0.3997(7) 0.1073(6) 0.047(2) Uani 1 1 d . . . . .
H9 H 0.4757 0.3871 0.1265 0.056 Uiso 1 1 calc R . . . .
C10 C 0.6044(9) 0.4843(7) 0.1427(8) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.6048 0.5372 0.1895 0.075 Uiso 1 1 calc R . . . .
C11 C 0.6760(9) 0.4752(7) 0.0955(8) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.7320 0.5215 0.1060 0.078 Uiso 1 1 calc R . . . .
C12 C 0.6504(7) 0.3845(7) 0.0291(6) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.6854 0.3607 -0.0113 0.059 Uiso 1 1 calc R . . . .
C13 C 0.2459(7) 0.2534(8) 0.0475(6) 0.051(2) Uani 1 1 d . . . . .
H13 H 0.3000 0.2860 0.0337 0.061 Uiso 1 1 calc R . . . .
C14 C 0.1612(8) 0.3207(9) 0.0396(9) 0.074(3) Uani 1 1 d . . . . .
H14 H 0.1591 0.3958 0.0208 0.089 Uiso 1 1 calc R . . . .
C15 C 0.0836(9) 0.2743(11) 0.0598(8) 0.082(4) Uani 1 1 d . . . . .
H15 H 0.0273 0.3180 0.0554 0.098 Uiso 1 1 calc R . . . .
C16 C 0.0855(8) 0.1617(10) 0.0873(8) 0.070(3) Uani 1 1 d . . . . .
C17 C 0.1744(6) 0.1009(8) 0.0931(6) 0.050(2) Uani 1 1 d . . . . .
C18 C 0.1799(7) -0.0157(8) 0.1226(7) 0.049(2) Uani 1 1 d . . . . .
C19 C 0.0970(8) -0.0680(11) 0.1432(8) 0.070(3) Uani 1 1 d . . . . .
C20 C 0.1075(9) -0.1790(11) 0.1692(9) 0.081(4) Uani 1 1 d . . . . .
H20 H 0.0550 -0.2150 0.1831 0.097 Uiso 1 1 calc R . . . .
C21 C 0.1925(8) -0.2392(10) 0.1755(8) 0.076(3) Uani 1 1 d . . . . .
H21 H 0.1978 -0.3154 0.1911 0.092 Uiso 1 1 calc R . . . .
C22 C 0.2710(8) -0.1810(9) 0.1574(7) 0.060(3) Uani 1 1 d . . . . .
H22 H 0.3307 -0.2197 0.1647 0.072 Uiso 1 1 calc R . . . .
C23 C 0.0028(10) 0.1048(14) 0.1061(11) 0.100(4) Uani 1 1 d . . . . .
H23 H -0.0561 0.1448 0.0994 0.120 Uiso 1 1 calc R . . . .
C24 C 0.0081(10) -0.0020(12) 0.1325(12) 0.091(4) Uani 1 1 d . . . . .
H24 H -0.0467 -0.0353 0.1444 0.109 Uiso 1 1 calc R . . . .


_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
Nd1 Nd1 3.9573(8) 3_655 ?
Nd1 O1 2.411(5) . ?
Nd1 O1 2.685(5) 3_655 ?
Nd1 O2 2.474(5) 3_655 ?
Nd1 O3 2.381(5) . ?
Nd1 O4 2.408(5) 3_655 ?
Nd1 O5 2.500(5) . ?
Nd1 O6 2.626(6) . ?
Nd1 N1 2.673(6) . ?
Nd1 N2 2.602(7) . ?
Nd1 C1 2.906(8) 3_655 ?
Fe1 C2 2.055(7) . ?
Fe1 C3 2.041(8) . ?
Fe1 C4 2.052(8) . ?
Fe1 C5 2.058(8) . ?
Fe1 C6 2.039(8) . ?
Fe1 C8 2.021(7) . ?
Fe1 C9 2.044(8) . ?
Fe1 C10 2.060(9) . ?
Fe1 C11 2.044(9) . ?
Fe1 C12 2.038(8) . ?
O1 Nd1 2.685(5) 3_655 ?
O1 C1 1.285(8) . ?
O2 Nd1 2.474(5) 3_655 ?
O2 C1 1.241(9) . ?
O3 C7 1.244(9) . ?
O4 Nd1 2.408(5) 3_655 ?
O4 C7 1.271(9) . ?
O5 N3 1.272(9) . ?
O6 N3 1.247(10) . ?
O7 N3 1.225(10) . ?
N1 C13 1.309(11) . ?
N1 C17 1.342(11) . ?
N2 C18 1.356(11) . ?
N2 C22 1.328(12) . ?
C1 Nd1 2.906(8) 3_655 ?
C1 C2 1.474(10) . ?
C2 C3 1.441(11) . ?
C2 C6 1.428(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.415(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.414(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.482(10) . ?
C8 C9 1.420(11) . ?
C8 C12 1.447(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.405(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.417(12) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.406(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.337(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(17) . ?
C16 C17 1.421(12) . ?
C16 C23 1.444(17) . ?
C17 C18 1.444(13) . ?
C18 C19 1.435(13) . ?
C19 C20 1.365(16) . ?
C19 C24 1.438(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(13) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.320(17) . ?
C24 H24 0.9300 . ?

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 Nd1 Nd1 36.61(11) 3_655 3_655 ?
O1 Nd1 Nd1 41.63(12) . 3_655 ?
O1 Nd1 O1 78.24(17) . 3_655 ?
O1 Nd1 O2 128.24(18) . 3_655 ?
O1 Nd1 O5 89.91(18) . . ?
O1 Nd1 O6 77.65(18) . . ?
O1 Nd1 N1 139.10(18) . . ?
O1 Nd1 N2 148.41(19) . . ?
O1 Nd1 C1 103.26(19) . 3_655 ?
O1 Nd1 C1 26.19(18) 3_655 3_655 ?
O2 Nd1 Nd1 86.74(13) 3_655 3_655 ?
O2 Nd1 O1 50.25(17) 3_655 3_655 ?
O2 Nd1 O5 141.71(19) 3_655 . ?
O2 Nd1 O6 132.67(19) 3_655 . ?
O2 Nd1 N1 76.25(18) 3_655 . ?
O2 Nd1 N2 71.7(2) 3_655 . ?
O2 Nd1 C1 25.07(18) 3_655 3_655 ?
O3 Nd1 Nd1 68.67(13) . 3_655 ?
O3 Nd1 O1 75.74(16) . 3_655 ?
O3 Nd1 O1 71.18(17) . . ?
O3 Nd1 O2 97.13(18) . 3_655 ?
O3 Nd1 O4 137.22(19) . 3_655 ?
O3 Nd1 O5 92.1(2) . . ?
O3 Nd1 O6 130.15(19) . . ?
O3 Nd1 N1 73.79(19) . . ?
O3 Nd1 N2 136.3(2) . . ?
O3 Nd1 C1 91.09(19) . 3_655 ?
O4 Nd1 Nd1 68.64(13) 3_655 3_655 ?
O4 Nd1 O1 79.06(16) 3_655 . ?
O4 Nd1 O1 68.51(16) 3_655 3_655 ?
O4 Nd1 O2 77.74(17) 3_655 3_655 ?
O4 Nd1 O5 118.35(19) 3_655 . ?
O4 Nd1 O6 68.98(18) 3_655 . ?
O4 Nd1 N1 141.82(19) 3_655 . ?
O4 Nd1 N2 83.0(2) 3_655 . ?
O4 Nd1 C1 66.34(18) 3_655 3_655 ?
O5 Nd1 Nd1 130.91(14) . 3_655 ?
O5 Nd1 O1 165.15(18) . 3_655 ?
O5 Nd1 O6 49.5(2) . . ?
O5 Nd1 N1 70.8(2) . . ?
O5 Nd1 N2 76.1(2) . . ?
O5 Nd1 C1 166.8(2) . 3_655 ?
O6 Nd1 Nd1 110.02(14) . 3_655 ?
O6 Nd1 O1 134.15(17) . 3_655 ?
O6 Nd1 N1 111.1(2) . . ?
O6 Nd1 C1 134.1(2) . 3_655 ?
N1 Nd1 Nd1 136.24(14) . 3_655 ?
N1 Nd1 O1 112.69(18) . 3_655 ?
N1 Nd1 C1 97.79(19) . 3_655 ?
N2 Nd1 Nd1 147.56(16) . 3_655 ?
N2 Nd1 O1 118.61(18) . 3_655 ?
N2 Nd1 O6 71.7(2) . . ?
N2 Nd1 N1 62.6(2) . . ?
N2 Nd1 C1 92.8(2) . 3_655 ?
C1 Nd1 Nd1 62.02(15) 3_655 3_655 ?
C2 Fe1 C5 68.1(3) . . ?
C2 Fe1 C10 168.0(4) . . ?
C3 Fe1 C2 41.2(3) . . ?
C3 Fe1 C4 40.5(3) . . ?
C3 Fe1 C5 68.4(3) . . ?
C3 Fe1 C9 108.0(4) . . ?
C3 Fe1 C10 128.9(4) . . ?
C3 Fe1 C11 166.9(4) . . ?
C4 Fe1 C2 68.1(3) . . ?
C4 Fe1 C5 40.3(4) . . ?
C4 Fe1 C10 108.6(4) . . ?
C5 Fe1 C10 117.4(4) . . ?
C6 Fe1 C2 40.8(3) . . ?
C6 Fe1 C3 68.9(3) . . ?
C6 Fe1 C4 67.7(4) . . ?
C6 Fe1 C5 40.1(3) . . ?
C6 Fe1 C9 169.1(3) . . ?
C6 Fe1 C10 150.0(4) . . ?
C6 Fe1 C11 117.9(4) . . ?
C8 Fe1 C2 108.5(3) . . ?
C8 Fe1 C3 116.9(3) . . ?
C8 Fe1 C4 150.0(4) . . ?
C8 Fe1 C5 168.5(4) . . ?
C8 Fe1 C6 130.3(3) . . ?
C8 Fe1 C9 40.9(3) . . ?
C8 Fe1 C10 68.2(3) . . ?
C8 Fe1 C11 68.5(3) . . ?
C8 Fe1 C12 41.8(3) . . ?
C9 Fe1 C2 130.1(3) . . ?
C9 Fe1 C4 117.1(4) . . ?
C9 Fe1 C5 149.6(3) . . ?
C9 Fe1 C10 40.0(4) . . ?
C11 Fe1 C2 151.0(4) . . ?
C11 Fe1 C4 129.3(4) . . ?
C11 Fe1 C5 108.8(4) . . ?
C11 Fe1 C9 67.5(4) . . ?
C11 Fe1 C10 39.9(5) . . ?
C12 Fe1 C2 117.4(3) . . ?
C12 Fe1 C3 151.0(3) . . ?
C12 Fe1 C4 167.2(3) . . ?
C12 Fe1 C5 129.0(4) . . ?
C12 Fe1 C6 108.2(4) . . ?
C12 Fe1 C9 69.2(4) . . ?
C12 Fe1 C10 68.4(4) . . ?
C12 Fe1 C11 40.6(4) . . ?
Nd1 O1 Nd1 101.76(17) . 3_655 ?
C1 O1 Nd1 160.8(5) . . ?
C1 O1 Nd1 86.5(4) . 3_655 ?
C1 O2 Nd1 97.3(4) . 3_655 ?
C7 O3 Nd1 132.1(5) . . ?
C7 O4 Nd1 132.3(5) . 3_655 ?
N3 O5 Nd1 99.5(5) . . ?
N3 O6 Nd1 94.1(5) . . ?
C13 N1 Nd1 123.4(6) . . ?
C13 N1 C17 118.1(7) . . ?
C17 N1 Nd1 118.4(6) . . ?
C18 N2 Nd1 121.1(6) . . ?
C22 N2 Nd1 120.2(6) . . ?
C22 N2 C18 118.4(8) . . ?
O6 N3 O5 116.9(7) . . ?
O7 N3 O5 121.0(8) . . ?
O7 N3 O6 122.1(8) . . ?
O1 C1 Nd1 67.3(4) . 3_655 ?
O1 C1 C2 119.5(7) . . ?
O2 C1 Nd1 57.6(4) . 3_655 ?
O2 C1 O1 121.0(7) . . ?
O2 C1 C2 119.5(7) . . ?
C2 C1 Nd1 157.8(5) . 3_655 ?
C1 C2 Fe1 120.6(5) . . ?
C3 C2 Fe1 68.9(4) . . ?
C3 C2 C1 128.1(7) . . ?
C6 C2 Fe1 69.0(4) . . ?
C6 C2 C1 124.3(7) . . ?
C6 C2 C3 107.1(7) . . ?
Fe1 C3 H3 125.1 . . ?
C2 C3 Fe1 69.9(4) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 Fe1 70.2(5) . . ?
C4 C3 C2 107.2(7) . . ?
C4 C3 H3 126.4 . . ?
Fe1 C4 H4 126.6 . . ?
C3 C4 Fe1 69.4(4) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 Fe1 70.1(5) . . ?
C5 C4 C3 109.0(8) . . ?
C5 C4 H4 125.5 . . ?
Fe1 C5 H5 126.6 . . ?
C4 C5 Fe1 69.7(4) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 Fe1 69.2(4) . . ?
C6 C5 C4 107.9(7) . . ?
C6 C5 H5 126.0 . . ?
Fe1 C6 H6 125.2 . . ?
C2 C6 Fe1 70.2(4) . . ?
C2 C6 H6 125.6 . . ?
C5 C6 Fe1 70.6(5) . . ?
C5 C6 C2 108.8(7) . . ?
C5 C6 H6 125.6 . . ?
O3 C7 O4 123.7(7) . . ?
O3 C7 C8 118.4(7) . . ?
O4 C7 C8 117.8(7) . . ?
C7 C8 Fe1 117.3(5) . . ?
C9 C8 Fe1 70.4(4) . . ?
C9 C8 C7 125.3(7) . . ?
C9 C8 C12 107.8(7) . . ?
C12 C8 Fe1 69.8(4) . . ?
C12 C8 C7 126.1(7) . . ?
Fe1 C9 H9 126.4 . . ?
C8 C9 Fe1 68.7(4) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Fe1 70.6(5) . . ?
C10 C9 C8 108.2(9) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 126.9 . . ?
C9 C10 Fe1 69.4(5) . . ?
C9 C10 H10 125.9 . . ?
C11 C10 Fe1 69.5(6) . . ?
C11 C10 C9 108.3(9) . . ?
C11 C10 H10 125.9 . . ?
Fe1 C11 H11 126.3 . . ?
C10 C11 Fe1 70.7(6) . . ?
C10 C11 H11 125.1 . . ?
C10 C11 C12 109.7(9) . . ?
C12 C11 Fe1 69.5(5) . . ?
C12 C11 H11 125.1 . . ?
Fe1 C12 H12 126.2 . . ?
C8 C12 Fe1 68.5(4) . . ?
C8 C12 H12 127.0 . . ?
C11 C12 Fe1 69.9(5) . . ?
C11 C12 C8 106.0(9) . . ?
C11 C12 H12 127.0 . . ?
N1 C13 H13 118.4 . . ?
N1 C13 C14 123.2(9) . . ?
C14 C13 H13 118.4 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.5(10) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.3(9) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 115.9(10) . . ?
C15 C16 C23 124.2(11) . . ?
C17 C16 C23 119.8(11) . . ?
N1 C17 C16 122.9(9) . . ?
N1 C17 C18 119.4(8) . . ?
C16 C17 C18 117.7(9) . . ?
N2 C18 C17 118.0(8) . . ?
N2 C18 C19 121.4(9) . . ?
C19 C18 C17 120.6(9) . . ?
C18 C19 C24 118.5(11) . . ?
C20 C19 C18 117.0(10) . . ?
C20 C19 C24 124.5(11) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.3(10) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 121.5 . . ?
C20 C21 C22 117.1(11) . . ?
C22 C21 H21 121.5 . . ?
N2 C22 C21 123.8(10) . . ?
N2 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
C16 C23 H23 118.9 . . ?
C24 C23 C16 122.2(12) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.2(11) . . ?
C23 C24 H24 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O1 C1 Nd1 -116.6(14) . . . 3_655 ?
Nd1 O1 C1 O2 -21.7(6) 3_655 . . . ?
Nd1 O1 C1 O2 -138.3(12) . . . . ?
Nd1 O1 C1 C2 156.3(6) 3_655 . . . ?
Nd1 O1 C1 C2 39.8(17) . . . . ?
Nd1 O2 C1 O1 23.8(7) 3_655 . . . ?
Nd1 O2 C1 C2 -154.2(6) 3_655 . . . ?
Nd1 O3 C7 O4 52.2(10) . . . . ?
Nd1 O3 C7 C8 -126.5(6) . . . . ?
Nd1 O4 C7 O3 -45.0(10) 3_655 . . . ?
Nd1 O4 C7 C8 133.7(6) 3_655 . . . ?
Nd1 O5 N3 O6 -0.5(8) . . . . ?
Nd1 O5 N3 O7 180.0(9) . . . . ?
Nd1 O6 N3 O5 0.5(8) . . . . ?
Nd1 O6 N3 O7 180.0(9) . . . . ?
Nd1 N1 C13 C14 175.7(7) . . . . ?
Nd1 N1 C17 C16 -176.0(7) . . . . ?
Nd1 N1 C17 C18 4.7(10) . . . . ?
Nd1 N2 C18 C17 -6.3(11) . . . . ?
Nd1 N2 C18 C19 173.8(7) . . . . ?
Nd1 N2 C22 C21 -171.6(8) . . . . ?
Nd1 C1 C2 Fe1 18.7(17) 3_655 . . . ?
Nd1 C1 C2 C3 104.8(14) 3_655 . . . ?
Nd1 C1 C2 C6 -65.5(16) 3_655 . . . ?
Fe1 C2 C3 C4 -60.5(5) . . . . ?
Fe1 C2 C6 C5 60.3(5) . . . . ?
Fe1 C3 C4 C5 -59.0(6) . . . . ?
Fe1 C4 C5 C6 -58.9(5) . . . . ?
Fe1 C5 C6 C2 -60.1(5) . . . . ?
Fe1 C8 C9 C10 59.8(6) . . . . ?
Fe1 C8 C12 C11 -60.2(6) . . . . ?
Fe1 C9 C10 C11 58.7(7) . . . . ?
Fe1 C10 C11 C12 58.7(7) . . . . ?
Fe1 C11 C12 C8 59.3(5) . . . . ?
O1 C1 C2 Fe1 -83.5(8) . . . . ?
O1 C1 C2 C3 2.6(11) . . . . ?
O1 C1 C2 C6 -167.7(7) . . . . ?
O2 C1 C2 Fe1 94.6(7) . . . . ?
O2 C1 C2 C3 -179.4(7) . . . . ?
O2 C1 C2 C6 10.4(11) . . . . ?
O3 C7 C8 Fe1 88.0(8) . . . . ?
O3 C7 C8 C9 3.6(11) . . . . ?
O3 C7 C8 C12 171.9(7) . . . . ?
O4 C7 C8 Fe1 -90.8(7) . . . . ?
O4 C7 C8 C9 -175.2(7) . . . . ?
O4 C7 C8 C12 -6.9(11) . . . . ?
N1 C13 C14 C15 0.3(16) . . . . ?
N1 C17 C18 N2 0.9(13) . . . . ?
N1 C17 C18 C19 -179.3(9) . . . . ?
N2 C18 C19 C20 -1.2(16) . . . . ?
N2 C18 C19 C24 -179.4(11) . . . . ?
C1 C2 C3 Fe1 -112.9(7) . . . . ?
C1 C2 C3 C4 -173.5(7) . . . . ?
C1 C2 C6 Fe1 113.4(7) . . . . ?
C1 C2 C6 C5 173.8(7) . . . . ?
C2 C3 C4 Fe1 60.4(5) . . . . ?
C2 C3 C4 C5 1.4(9) . . . . ?
C3 C2 C6 Fe1 -58.6(5) . . . . ?
C3 C2 C6 C5 1.8(8) . . . . ?
C3 C4 C5 Fe1 58.6(5) . . . . ?
C3 C4 C5 C6 -0.3(9) . . . . ?
C4 C5 C6 Fe1 59.1(5) . . . . ?
C4 C5 C6 C2 -0.9(9) . . . . ?
C6 C2 C3 Fe1 58.6(5) . . . . ?
C6 C2 C3 C4 -1.9(8) . . . . ?
C7 C8 C9 Fe1 110.1(7) . . . . ?
C7 C8 C9 C10 169.9(7) . . . . ?
C7 C8 C12 Fe1 -109.6(7) . . . . ?
C7 C8 C12 C11 -169.8(7) . . . . ?
C8 C9 C10 Fe1 -58.6(6) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C9 C8 C12 Fe1 60.4(5) . . . . ?
C9 C8 C12 C11 0.2(9) . . . . ?
C9 C10 C11 Fe1 -58.7(6) . . . . ?
C9 C10 C11 C12 0.0(11) . . . . ?
C10 C11 C12 Fe1 -59.4(7) . . . . ?
C10 C11 C12 C8 -0.1(10) . . . . ?
C12 C8 C9 Fe1 -60.0(5) . . . . ?
C12 C8 C9 C10 -0.2(9) . . . . ?
C13 N1 C17 C16 0.0(13) . . . . ?
C13 N1 C17 C18 -179.4(8) . . . . ?
C13 C14 C15 C16 -0.5(18) . . . . ?
C14 C15 C16 C17 0.4(17) . . . . ?
C14 C15 C16 C23 -177.2(12) . . . . ?
C15 C16 C17 N1 -0.1(15) . . . . ?
C15 C16 C17 C18 179.2(10) . . . . ?
C15 C16 C23 C24 -179.7(14) . . . . ?
C16 C17 C18 N2 -178.5(9) . . . . ?
C16 C17 C18 C19 1.3(14) . . . . ?
C16 C23 C24 C19 0(2) . . . . ?
C17 N1 C13 C14 0.0(13) . . . . ?
C17 C16 C23 C24 3(2) . . . . ?
C17 C18 C19 C20 179.0(10) . . . . ?
C17 C18 C19 C24 0.8(16) . . . . ?
C18 N2 C22 C21 2.1(15) . . . . ?
C18 C19 C20 C21 -0.1(19) . . . . ?
C18 C19 C24 C23 -1(2) . . . . ?
C19 C20 C21 C22 2.3(19) . . . . ?
C20 C19 C24 C23 -179.3(15) . . . . ?
C20 C21 C22 N2 -3.3(17) . . . . ?
C22 N2 C18 C17 -179.9(8) . . . . ?
C22 N2 C18 C19 0.3(13) . . . . ?
C23 C16 C17 N1 177.6(10) . . . . ?
C23 C16 C17 C18 -3.1(15) . . . . ?
C24 C19 C20 C21 177.9(13) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160128f
_database_code_depnum_ccdc_archive 'CCDC 1469578'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-04-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H40 Eu2 Fe3 N4 O12, 2(C H4 O)'
_chemical_formula_sum            'C62 H48 Eu2 Fe3 N4 O14'
_chemical_formula_weight         1544.51
_chemical_melting_point          ?
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'
Eu Eu -0.1578 3.6682 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7129(9)
_cell_length_b                   17.7399(15)
_cell_length_c                   15.3398(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.298(2)
_cell_angle_gamma                90
_cell_volume                     2767.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3466
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.872
_cell_measurement_theta_min      2.317
_shelx_estimated_absorpt_T_max   0.673
_shelx_estimated_absorpt_T_min   0.491
_exptl_absorpt_coefficient_mu    3.074
_exptl_absorpt_correction_T_max  0.6728
_exptl_absorpt_correction_T_min  0.4907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13753
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.308
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3418
_reflns_number_total             4849
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4849
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+2.4834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C31-O7
 1.42 with sigma of 0.01
 O5-H8
 1.869 with sigma of 0.02
 H7-O5
 2.8 with sigma of 0.0001
 H32A-O7
 1.55 with sigma of 0.001
 C32-O8 \\sim O7-C31
 with sigma of 0.02
 H32A-O8 \\sim O8-H32B
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
O7 \\sim O8 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O7 \\sim O8 \\sim C31 \\sim C32: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: O7(0.5) H7(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) O8(0.5)
 H8(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
5.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
5.c Idealised tetrahedral OH refined as rotating group:
 O7(H7), O8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.95943(3) 0.98697(2) 0.63093(2) 0.03185(11) Uani 1 1 d . . . . .
Fe1 Fe 0.94430(9) 0.73829(5) 0.43360(6) 0.0409(2) Uani 1 1 d . . . . .
Fe2 Fe 1.0000 1.0000 1.0000 0.0594(4) Uani 1 2 d S T P . .
O1 O 1.0993(4) 0.8878(2) 0.6093(3) 0.0387(10) Uani 1 1 d . . . . .
O2 O 1.1271(4) 0.9189(2) 0.4761(3) 0.0484(12) Uani 1 1 d . . . . .
O3 O 0.8273(4) 0.9154(2) 0.5050(3) 0.0395(10) Uani 1 1 d . . . . .
O4 O 0.8594(4) 0.9383(2) 0.3703(3) 0.0444(11) Uani 1 1 d . . . . .
O5 O 1.0981(3) 0.9806(2) 0.7916(3) 0.0447(11) Uani 1 1 d D . . . .
O6 O 0.9512(5) 1.0725(2) 0.7560(3) 0.0494(12) Uani 1 1 d . . . . .
N1 N 0.8696(5) 0.8704(3) 0.6966(3) 0.0350(12) Uani 1 1 d . . . . .
N2 N 0.7148(5) 0.9928(3) 0.6348(3) 0.0364(12) Uani 1 1 d . . . . .
C1 C 1.1146(5) 0.8713(3) 0.5337(4) 0.0313(14) Uani 1 1 d . . . . .
C2 C 1.1149(6) 0.7905(3) 0.5076(4) 0.0353(15) Uani 1 1 d . . . . .
C3 C 1.1234(6) 0.7634(4) 0.4221(5) 0.0471(17) Uani 1 1 d . . . . .
H3 H 1.1375 0.7929 0.3758 0.057 Uiso 1 1 calc R . . . .
C4 C 1.1068(7) 0.6847(4) 0.4195(5) 0.064(2) Uani 1 1 d . . . . .
H4 H 1.1093 0.6532 0.3716 0.077 Uiso 1 1 calc R . . . .
C5 C 1.0859(7) 0.6619(4) 0.5014(5) 0.064(2) Uani 1 1 d . . . . .
H5 H 1.0718 0.6126 0.5166 0.077 Uiso 1 1 calc R . . . .
C6 C 1.0899(6) 0.7267(3) 0.5578(4) 0.0456(17) Uani 1 1 d . . . . .
H6 H 1.0785 0.7275 0.6154 0.055 Uiso 1 1 calc R . . . .
C7 C 0.8302(5) 0.8955(3) 0.4265(4) 0.0302(13) Uani 1 1 d . . . . .
C8 C 0.7964(5) 0.8162(3) 0.3991(4) 0.0335(14) Uani 1 1 d . . . . .
C9 C 0.8083(6) 0.7798(4) 0.3191(4) 0.0444(16) Uani 1 1 d . . . . .
H9 H 0.8265 0.8036 0.2704 0.053 Uiso 1 1 calc R . . . .
C10 C 0.7880(7) 0.7018(4) 0.3263(6) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.7903 0.6654 0.2832 0.076 Uiso 1 1 calc R . . . .
C11 C 0.7636(7) 0.6888(4) 0.4099(6) 0.062(2) Uani 1 1 d . . . . .
H11 H 0.7466 0.6422 0.4315 0.075 Uiso 1 1 calc R . . . .
C12 C 0.7692(6) 0.7587(3) 0.4557(5) 0.0478(17) Uani 1 1 d . . . . .
H12 H 0.7573 0.7658 0.5127 0.057 Uiso 1 1 calc R . . . .
C13 C 1.0399(7) 1.0355(4) 0.8152(4) 0.0421(16) Uani 1 1 d . . . . .
C14 C 1.0749(7) 1.0568(4) 0.9135(4) 0.0504(18) Uani 1 1 d . . . . .
C15 C 1.0039(9) 1.1080(4) 0.9525(5) 0.068(2) Uani 1 1 d . . . . .
H15 H 0.9327 1.1374 0.9199 0.082 Uiso 1 1 calc R . . . .
C16 C 1.0605(11) 1.1063(5) 1.0487(6) 0.085(3) Uani 1 1 d . . . . .
H16 H 1.0320 1.1337 1.0905 0.102 Uiso 1 1 calc R . . . .
C17 C 1.1661(10) 1.0567(6) 1.0704(5) 0.084(3) Uani 1 1 d . . . . .
H17 H 1.2207 1.0455 1.1292 0.100 Uiso 1 1 calc R . . . .
C18 C 1.1765(8) 1.0256(5) 0.9861(5) 0.070(2) Uani 1 1 d . . . . .
H18 H 1.2391 0.9911 0.9808 0.083 Uiso 1 1 calc R . . . .
C19 C 0.9443(6) 0.8110(4) 0.7281(4) 0.0442(16) Uani 1 1 d . . . . .
H19 H 1.0344 0.8160 0.7394 0.053 Uiso 1 1 calc R . . . .
C20 C 0.8970(7) 0.7410(4) 0.7459(5) 0.0559(19) Uani 1 1 d . . . . .
H20 H 0.9541 0.7011 0.7692 0.067 Uiso 1 1 calc R . . . .
C21 C 0.7641(7) 0.7329(4) 0.7278(4) 0.0507(18) Uani 1 1 d . . . . .
H21 H 0.7294 0.6868 0.7375 0.061 Uiso 1 1 calc R . . . .
C22 C 0.6810(6) 0.7944(3) 0.6948(4) 0.0409(16) Uani 1 1 d . . . . .
C23 C 0.7375(6) 0.8626(3) 0.6806(4) 0.0336(14) Uani 1 1 d . . . . .
C24 C 0.6561(6) 0.9282(3) 0.6491(4) 0.0341(14) Uani 1 1 d . . . . .
C25 C 0.5200(6) 0.9237(4) 0.6358(4) 0.0402(16) Uani 1 1 d . . . . .
C26 C 0.4457(7) 0.9891(4) 0.6093(4) 0.0526(18) Uani 1 1 d . . . . .
H26 H 0.3554 0.9881 0.5993 0.063 Uiso 1 1 calc R . . . .
C27 C 0.5048(7) 1.0541(4) 0.5981(5) 0.0526(18) Uani 1 1 d . . . . .
H27 H 0.4566 1.0984 0.5826 0.063 Uiso 1 1 calc R . . . .
C28 C 0.6399(7) 1.0535(4) 0.6103(4) 0.0497(18) Uani 1 1 d . . . . .
H28 H 0.6791 1.0981 0.6006 0.060 Uiso 1 1 calc R . . . .
C29 C 0.5394(7) 0.7907(4) 0.6764(5) 0.0519(18) Uani 1 1 d . . . . .
H29 H 0.4999 0.7453 0.6830 0.062 Uiso 1 1 calc R . . . .
C30 C 0.4655(7) 0.8529(4) 0.6498(5) 0.057(2) Uani 1 1 d . . . . .
H30 H 0.3755 0.8497 0.6402 0.069 Uiso 1 1 calc R . . . .
O7 O 1.4146(3) 1.0024(6) 0.8189(13) 0.172(5) Uani 0.5 1 d D U . A 1
H7 H 1.3615 1.0253 0.8376 0.258 Uiso 0.5 1 calc DGR . . A 1
C31 C 1.5410(15) 1.0418(14) 0.8482(18) 0.168(6) Uani 0.5 1 d D U . A 1
H31A H 1.5328 1.0892 0.8167 0.252 Uiso 0.5 1 calc GR . . A 1
H31B H 1.6063 1.0115 0.8338 0.252 Uiso 0.5 1 calc GR . . A 1
H31C H 1.5670 1.0504 0.9132 0.252 Uiso 0.5 1 calc GR . . A 1
O8 O 1.3618(13) 0.9896(11) 0.8431(12) 0.179(6) Uani 0.5 1 d D U . B 2
H8 H 1.2828 0.9823 0.8324 0.269 Uiso 0.5 1 calc DGR . . B 2
C32 C 1.382(2) 1.0630(13) 0.8029(12) 0.173(6) Uani 0.5 1 d D U . B 2
H32A H 1.3612 1.0579 0.7376 0.260 Uiso 0.5 1 calc DGR . . B 2
H32B H 1.4726 1.0780 0.8287 0.260 Uiso 0.5 1 calc DGR . . B 2
H32C H 1.3266 1.1005 0.8165 0.260 Uiso 0.5 1 calc GR . . B 2


_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
Eu1 Eu1 4.3927(7) 3_776 ?
Eu1 O1 2.401(4) . ?
Eu1 O2 2.322(4) 3_776 ?
Eu1 O3 2.373(4) . ?
Eu1 O4 2.355(4) 3_776 ?
Eu1 O5 2.448(4) . ?
Eu1 O6 2.470(4) . ?
Eu1 N1 2.612(5) . ?
Eu1 N2 2.642(5) . ?
Fe1 C2 2.046(6) . ?
Fe1 C3 2.031(6) . ?
Fe1 C4 2.053(7) . ?
Fe1 C5 2.056(7) . ?
Fe1 C6 2.058(6) . ?
Fe1 C8 2.044(6) . ?
Fe1 C9 2.036(6) . ?
Fe1 C10 2.050(7) . ?
Fe1 C11 2.051(7) . ?
Fe1 C12 2.041(6) . ?
Fe2 C14 2.022(6) . ?
Fe2 C14 2.022(6) 3_777 ?
Fe2 C15 2.055(7) . ?
Fe2 C15 2.055(7) 3_777 ?
Fe2 C16 2.056(8) 3_777 ?
Fe2 C16 2.056(8) . ?
Fe2 C17 2.034(7) . ?
Fe2 C17 2.034(7) 3_777 ?
Fe2 C18 2.020(8) 3_777 ?
Fe2 C18 2.020(8) . ?
O1 C1 1.256(7) . ?
O2 Eu1 2.322(4) 3_776 ?
O2 C1 1.258(7) . ?
O3 C7 1.263(6) . ?
O4 Eu1 2.355(4) 3_776 ?
O4 C7 1.260(6) . ?
O5 C13 1.268(7) . ?
O6 C13 1.272(7) . ?
N1 C19 1.321(7) . ?
N1 C23 1.365(7) . ?
N2 C24 1.358(7) . ?
N2 C28 1.324(7) . ?
C1 C2 1.488(8) . ?
C2 C3 1.426(8) . ?
C2 C6 1.441(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.406(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.403(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.431(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.480(7) . ?
C8 C9 1.428(8) . ?
C8 C12 1.428(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.411(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.406(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.417(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.484(8) . ?
C14 C15 1.431(9) . ?
C14 C18 1.403(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.408(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.443(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.400(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.398(8) . ?
C22 C23 1.401(8) . ?
C22 C29 1.455(9) . ?
C23 C24 1.444(8) . ?
C24 C25 1.410(8) . ?
C25 C26 1.394(8) . ?
C25 C30 1.430(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.352(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.400(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.344(9) . ?
C30 H30 0.9300 . ?
O7 H7 0.8200 . ?
O7 C31 1.464(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O8 H8 0.8200 . ?
O8 C32 1.485(18) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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 Eu1 Eu1 68.86(10) . 3_776 ?
O1 Eu1 O5 84.13(13) . . ?
O1 Eu1 O6 137.21(15) . . ?
O1 Eu1 N1 78.16(14) . . ?
O1 Eu1 N2 134.32(14) . . ?
O2 Eu1 Eu1 55.06(11) 3_776 3_776 ?
O2 Eu1 O1 123.88(15) 3_776 . ?
O2 Eu1 O3 78.76(14) 3_776 . ?
O2 Eu1 O4 74.72(15) 3_776 3_776 ?
O2 Eu1 O5 136.59(14) 3_776 . ?
O2 Eu1 O6 90.21(15) 3_776 . ?
O2 Eu1 N1 136.76(15) 3_776 . ?
O2 Eu1 N2 78.98(15) 3_776 . ?
O3 Eu1 Eu1 63.27(10) . 3_776 ?
O3 Eu1 O1 74.57(13) . . ?
O3 Eu1 O5 144.43(13) . . ?
O3 Eu1 O6 143.50(15) . . ?
O3 Eu1 N1 72.12(14) . . ?
O3 Eu1 N2 72.38(14) . . ?
O4 Eu1 Eu1 62.20(10) 3_776 3_776 ?
O4 Eu1 O1 81.96(14) 3_776 . ?
O4 Eu1 O3 125.24(14) 3_776 . ?
O4 Eu1 O5 78.04(13) 3_776 . ?
O4 Eu1 O6 83.70(14) 3_776 . ?
O4 Eu1 N1 148.53(14) 3_776 . ?
O4 Eu1 N2 143.46(14) 3_776 . ?
O5 Eu1 Eu1 133.91(8) . 3_776 ?
O5 Eu1 O6 53.45(13) . . ?
O5 Eu1 N1 75.88(13) . . ?
O5 Eu1 N2 105.77(13) . . ?
O6 Eu1 Eu1 135.34(10) . 3_776 ?
O6 Eu1 N1 94.56(14) . . ?
O6 Eu1 N2 71.38(15) . . ?
N1 Eu1 Eu1 129.68(10) . 3_776 ?
N1 Eu1 N2 62.25(15) . . ?
N2 Eu1 Eu1 119.93(10) . 3_776 ?
C2 Fe1 C4 68.2(3) . . ?
C2 Fe1 C5 68.2(3) . . ?
C2 Fe1 C6 41.1(2) . . ?
C2 Fe1 C10 162.0(3) . . ?
C2 Fe1 C11 157.1(3) . . ?
C3 Fe1 C2 41.0(2) . . ?
C3 Fe1 C4 40.3(3) . . ?
C3 Fe1 C5 67.8(3) . . ?
C3 Fe1 C6 68.9(3) . . ?
C3 Fe1 C8 120.4(3) . . ?
C3 Fe1 C9 106.5(3) . . ?
C3 Fe1 C10 123.7(3) . . ?
C3 Fe1 C11 160.6(3) . . ?
C3 Fe1 C12 156.7(3) . . ?
C4 Fe1 C5 39.9(3) . . ?
C4 Fe1 C6 68.3(3) . . ?
C5 Fe1 C6 40.7(2) . . ?
C8 Fe1 C2 108.8(2) . . ?
C8 Fe1 C4 154.1(3) . . ?
C8 Fe1 C5 165.0(3) . . ?
C8 Fe1 C6 127.4(2) . . ?
C8 Fe1 C10 68.5(3) . . ?
C8 Fe1 C11 68.4(3) . . ?
C9 Fe1 C2 126.0(3) . . ?
C9 Fe1 C4 118.5(3) . . ?
C9 Fe1 C5 152.8(3) . . ?
C9 Fe1 C6 164.5(2) . . ?
C9 Fe1 C8 41.0(2) . . ?
C9 Fe1 C10 40.4(3) . . ?
C9 Fe1 C11 67.8(3) . . ?
C9 Fe1 C12 68.5(3) . . ?
C10 Fe1 C4 106.0(3) . . ?
C10 Fe1 C5 119.0(3) . . ?
C10 Fe1 C6 154.5(3) . . ?
C10 Fe1 C11 40.1(3) . . ?
C11 Fe1 C4 124.6(3) . . ?
C11 Fe1 C5 108.3(3) . . ?
C11 Fe1 C6 121.3(3) . . ?
C12 Fe1 C2 122.4(2) . . ?
C12 Fe1 C4 162.5(3) . . ?
C12 Fe1 C5 127.1(3) . . ?
C12 Fe1 C6 109.4(3) . . ?
C12 Fe1 C8 40.9(2) . . ?
C12 Fe1 C10 68.1(3) . . ?
C12 Fe1 C11 40.5(3) . . ?
C14 Fe2 C14 180.0(2) . 3_777 ?
C14 Fe2 C15 41.1(3) . . ?
C14 Fe2 C15 41.1(3) 3_777 3_777 ?
C14 Fe2 C15 138.9(3) . 3_777 ?
C14 Fe2 C15 138.9(3) 3_777 . ?
C14 Fe2 C16 111.3(3) 3_777 . ?
C14 Fe2 C16 68.7(3) 3_777 3_777 ?
C14 Fe2 C16 111.3(3) . 3_777 ?
C14 Fe2 C16 68.7(3) . . ?
C14 Fe2 C17 68.9(3) . . ?
C14 Fe2 C17 111.1(3) . 3_777 ?
C14 Fe2 C17 68.9(3) 3_777 3_777 ?
C14 Fe2 C17 111.1(3) 3_777 . ?
C15 Fe2 C15 180.0 . 3_777 ?
C15 Fe2 C16 40.1(3) 3_777 3_777 ?
C15 Fe2 C16 139.9(3) . 3_777 ?
C15 Fe2 C16 139.9(3) 3_777 . ?
C15 Fe2 C16 40.1(3) . . ?
C16 Fe2 C16 180.0(5) . 3_777 ?
C17 Fe2 C15 67.4(4) . . ?
C17 Fe2 C15 112.6(4) 3_777 . ?
C17 Fe2 C15 67.4(4) 3_777 3_777 ?
C17 Fe2 C15 112.6(4) . 3_777 ?
C17 Fe2 C16 39.7(3) . . ?
C17 Fe2 C16 39.7(3) 3_777 3_777 ?
C17 Fe2 C16 140.3(3) . 3_777 ?
C17 Fe2 C16 140.3(3) 3_777 . ?
C17 Fe2 C17 180.0(4) . 3_777 ?
C18 Fe2 C14 139.4(3) 3_777 . ?
C18 Fe2 C14 40.6(3) . . ?
C18 Fe2 C14 139.4(3) . 3_777 ?
C18 Fe2 C14 40.6(3) 3_777 3_777 ?
C18 Fe2 C15 111.8(3) . 3_777 ?
C18 Fe2 C15 68.2(3) 3_777 3_777 ?
C18 Fe2 C15 111.8(3) 3_777 . ?
C18 Fe2 C15 68.2(3) . . ?
C18 Fe2 C16 111.5(4) . 3_777 ?
C18 Fe2 C16 111.5(4) 3_777 . ?
C18 Fe2 C16 68.5(4) 3_777 3_777 ?
C18 Fe2 C16 68.5(4) . . ?
C18 Fe2 C17 41.7(3) . . ?
C18 Fe2 C17 41.7(3) 3_777 3_777 ?
C18 Fe2 C17 138.3(3) . 3_777 ?
C18 Fe2 C17 138.3(3) 3_777 . ?
C18 Fe2 C18 180.0(4) . 3_777 ?
C1 O1 Eu1 124.5(4) . . ?
C1 O2 Eu1 150.7(4) . 3_776 ?
C7 O3 Eu1 137.6(4) . . ?
C7 O4 Eu1 136.6(4) . 3_776 ?
C13 O5 Eu1 93.2(3) . . ?
C13 O6 Eu1 92.1(4) . . ?
C19 N1 Eu1 121.3(4) . . ?
C19 N1 C23 117.3(5) . . ?
C23 N1 Eu1 119.9(4) . . ?
C24 N2 Eu1 118.9(4) . . ?
C28 N2 Eu1 122.8(4) . . ?
C28 N2 C24 117.5(5) . . ?
O1 C1 O2 124.4(5) . . ?
O1 C1 C2 119.0(5) . . ?
O2 C1 C2 116.6(6) . . ?
C1 C2 Fe1 120.6(4) . . ?
C3 C2 Fe1 69.0(3) . . ?
C3 C2 C1 125.3(6) . . ?
C3 C2 C6 107.7(5) . . ?
C6 C2 Fe1 69.9(3) . . ?
C6 C2 C1 126.6(5) . . ?
Fe1 C3 H3 125.0 . . ?
C2 C3 Fe1 70.1(4) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 Fe1 70.7(4) . . ?
C4 C3 C2 108.4(6) . . ?
C4 C3 H3 125.8 . . ?
Fe1 C4 H4 126.6 . . ?
C3 C4 Fe1 69.0(4) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Fe1 70.1(4) . . ?
C5 C4 C3 108.4(6) . . ?
C5 C4 H4 125.8 . . ?
Fe1 C5 H5 126.5 . . ?
C4 C5 Fe1 69.9(4) . . ?
C4 C5 H5 125.5 . . ?
C4 C5 C6 109.1(6) . . ?
C6 C5 Fe1 69.7(3) . . ?
C6 C5 H5 125.5 . . ?
Fe1 C6 H6 126.2 . . ?
C2 C6 Fe1 69.0(3) . . ?
C2 C6 H6 126.8 . . ?
C5 C6 Fe1 69.6(4) . . ?
C5 C6 C2 106.4(6) . . ?
C5 C6 H6 126.8 . . ?
O3 C7 C8 117.4(5) . . ?
O4 C7 O3 124.7(5) . . ?
O4 C7 C8 117.9(5) . . ?
C7 C8 Fe1 118.0(4) . . ?
C9 C8 Fe1 69.2(3) . . ?
C9 C8 C7 126.5(6) . . ?
C9 C8 C12 106.9(5) . . ?
C12 C8 Fe1 69.4(3) . . ?
C12 C8 C7 125.8(5) . . ?
Fe1 C9 H9 125.7 . . ?
C8 C9 Fe1 69.8(3) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 Fe1 70.3(4) . . ?
C10 C9 C8 108.6(6) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C10 H10 126.3 . . ?
C9 C10 Fe1 69.3(4) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 Fe1 70.0(4) . . ?
C11 C10 C9 108.1(6) . . ?
C11 C10 H10 126.0 . . ?
Fe1 C11 H11 126.6 . . ?
C10 C11 Fe1 69.9(4) . . ?
C10 C11 H11 125.7 . . ?
C10 C11 C12 108.5(6) . . ?
C12 C11 Fe1 69.3(4) . . ?
C12 C11 H11 125.7 . . ?
Fe1 C12 H12 125.8 . . ?
C8 C12 Fe1 69.6(3) . . ?
C8 C12 H12 126.0 . . ?
C11 C12 Fe1 70.1(4) . . ?
C11 C12 C8 108.0(6) . . ?
C11 C12 H12 126.0 . . ?
O5 C13 O6 121.1(6) . . ?
O5 C13 C14 119.7(6) . . ?
O6 C13 C14 119.2(7) . . ?
C13 C14 Fe2 121.0(4) . . ?
C15 C14 Fe2 70.7(4) . . ?
C15 C14 C13 126.1(7) . . ?
C18 C14 Fe2 69.6(4) . . ?
C18 C14 C13 126.2(7) . . ?
C18 C14 C15 107.5(6) . . ?
Fe2 C15 H15 127.5 . . ?
C14 C15 Fe2 68.2(4) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 Fe2 70.0(5) . . ?
C16 C15 C14 108.3(8) . . ?
C16 C15 H15 125.9 . . ?
Fe2 C16 H16 126.6 . . ?
C15 C16 Fe2 69.9(4) . . ?
C15 C16 H16 125.8 . . ?
C17 C16 Fe2 69.3(5) . . ?
C17 C16 C15 108.4(8) . . ?
C17 C16 H16 125.8 . . ?
Fe2 C17 H17 126.0 . . ?
C16 C17 Fe2 71.0(5) . . ?
C16 C17 H17 125.9 . . ?
C16 C17 C18 108.3(8) . . ?
C18 C17 Fe2 68.6(4) . . ?
C18 C17 H17 125.9 . . ?
Fe2 C18 H18 125.9 . . ?
C14 C18 Fe2 69.8(4) . . ?
C14 C18 C17 107.5(8) . . ?
C14 C18 H18 126.3 . . ?
C17 C18 Fe2 69.7(4) . . ?
C17 C18 H18 126.3 . . ?
N1 C19 H19 117.8 . . ?
N1 C19 C20 124.4(6) . . ?
C20 C19 H19 117.8 . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.1(6) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(6) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 118.2(6) . . ?
C21 C22 C29 122.8(6) . . ?
C23 C22 C29 118.9(6) . . ?
N1 C23 C22 122.3(5) . . ?
N1 C23 C24 117.5(5) . . ?
C22 C23 C24 120.2(5) . . ?
N2 C24 C23 118.2(5) . . ?
N2 C24 C25 122.3(5) . . ?
C25 C24 C23 119.5(5) . . ?
C24 C25 C30 118.7(6) . . ?
C26 C25 C24 117.7(6) . . ?
C26 C25 C30 123.5(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(6) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 118.9(6) . . ?
C28 C27 H27 120.5 . . ?
N2 C28 C27 123.5(7) . . ?
N2 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
C22 C29 H29 120.0 . . ?
C30 C29 C22 120.0(6) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 118.7 . . ?
C29 C30 C25 122.5(6) . . ?
C29 C30 H30 118.7 . . ?
C31 O7 H7 109.5 . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 O8 H8 109.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 O2 41.9(7) . . . . ?
Eu1 O1 C1 C2 -136.5(4) . . . . ?
Eu1 O2 C1 O1 -68.8(10) 3_776 . . . ?
Eu1 O2 C1 C2 109.5(8) 3_776 . . . ?
Eu1 O3 C7 O4 -44.1(8) . . . . ?
Eu1 O3 C7 C8 136.0(4) . . . . ?
Eu1 O4 C7 O3 58.1(8) 3_776 . . . ?
Eu1 O4 C7 C8 -121.9(5) 3_776 . . . ?
Eu1 O5 C13 O6 -4.7(6) . . . . ?
Eu1 O5 C13 C14 174.8(5) . . . . ?
Eu1 O6 C13 O5 4.7(6) . . . . ?
Eu1 O6 C13 C14 -174.9(5) . . . . ?
Eu1 N1 C19 C20 -165.7(5) . . . . ?
Eu1 N1 C23 C22 164.8(4) . . . . ?
Eu1 N1 C23 C24 -16.0(7) . . . . ?
Eu1 N2 C24 C23 12.9(7) . . . . ?
Eu1 N2 C24 C25 -168.2(4) . . . . ?
Eu1 N2 C28 C27 169.6(5) . . . . ?
Fe1 C2 C3 C4 -60.6(5) . . . . ?
Fe1 C2 C6 C5 59.8(4) . . . . ?
Fe1 C3 C4 C5 -59.3(5) . . . . ?
Fe1 C4 C5 C6 -58.9(5) . . . . ?
Fe1 C5 C6 C2 -59.4(4) . . . . ?
Fe1 C8 C9 C10 59.9(4) . . . . ?
Fe1 C8 C12 C11 -59.9(5) . . . . ?
Fe1 C9 C10 C11 59.5(5) . . . . ?
Fe1 C10 C11 C12 58.7(5) . . . . ?
Fe1 C11 C12 C8 59.6(4) . . . . ?
Fe2 C14 C15 C16 58.7(5) . . . . ?
Fe2 C14 C18 C17 -59.7(5) . . . . ?
Fe2 C15 C16 C17 58.8(6) . . . . ?
Fe2 C16 C17 C18 58.7(5) . . . . ?
Fe2 C17 C18 C14 59.8(5) . . . . ?
O1 C1 C2 Fe1 91.4(6) . . . . ?
O1 C1 C2 C3 176.1(5) . . . . ?
O1 C1 C2 C6 4.7(9) . . . . ?
O2 C1 C2 Fe1 -87.1(6) . . . . ?
O2 C1 C2 C3 -2.4(8) . . . . ?
O2 C1 C2 C6 -173.7(5) . . . . ?
O3 C7 C8 Fe1 -88.2(6) . . . . ?
O3 C7 C8 C9 -172.0(5) . . . . ?
O3 C7 C8 C12 -4.4(8) . . . . ?
O4 C7 C8 Fe1 91.9(5) . . . . ?
O4 C7 C8 C9 8.0(8) . . . . ?
O4 C7 C8 C12 175.7(5) . . . . ?
O5 C13 C14 Fe2 -80.9(7) . . . . ?
O5 C13 C14 C15 -168.6(6) . . . . ?
O5 C13 C14 C18 5.5(9) . . . . ?
O6 C13 C14 Fe2 98.7(7) . . . . ?
O6 C13 C14 C15 11.0(9) . . . . ?
O6 C13 C14 C18 -175.0(6) . . . . ?
N1 C19 C20 C21 1.2(10) . . . . ?
N1 C23 C24 N2 1.9(8) . . . . ?
N1 C23 C24 C25 -177.1(5) . . . . ?
N2 C24 C25 C26 -1.7(9) . . . . ?
N2 C24 C25 C30 178.2(6) . . . . ?
C1 C2 C3 Fe1 -113.3(6) . . . . ?
C1 C2 C3 C4 -173.9(6) . . . . ?
C1 C2 C6 Fe1 113.8(6) . . . . ?
C1 C2 C6 C5 173.5(6) . . . . ?
C2 C3 C4 Fe1 60.2(4) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
C3 C2 C6 Fe1 -58.8(4) . . . . ?
C3 C2 C6 C5 0.9(7) . . . . ?
C3 C4 C5 Fe1 58.6(5) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C4 C5 C6 Fe1 59.0(5) . . . . ?
C4 C5 C6 C2 -0.4(8) . . . . ?
C6 C2 C3 Fe1 59.4(4) . . . . ?
C6 C2 C3 C4 -1.2(7) . . . . ?
C7 C8 C9 Fe1 110.1(6) . . . . ?
C7 C8 C9 C10 170.0(5) . . . . ?
C7 C8 C12 Fe1 -110.3(6) . . . . ?
C7 C8 C12 C11 -170.2(6) . . . . ?
C8 C9 C10 Fe1 -59.6(4) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C9 C8 C12 Fe1 59.3(4) . . . . ?
C9 C8 C12 C11 -0.6(7) . . . . ?
C9 C10 C11 Fe1 -59.0(5) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C10 C11 C12 Fe1 -59.1(5) . . . . ?
C10 C11 C12 C8 0.6(8) . . . . ?
C12 C8 C9 Fe1 -59.5(4) . . . . ?
C12 C8 C9 C10 0.4(7) . . . . ?
C13 C14 C15 Fe2 114.8(6) . . . . ?
C13 C14 C15 C16 173.5(6) . . . . ?
C13 C14 C18 Fe2 -114.1(6) . . . . ?
C13 C14 C18 C17 -173.8(6) . . . . ?
C14 C15 C16 Fe2 -57.6(5) . . . . ?
C14 C15 C16 C17 1.2(9) . . . . ?
C15 C14 C18 Fe2 60.9(5) . . . . ?
C15 C14 C18 C17 1.2(8) . . . . ?
C15 C16 C17 Fe2 -59.2(6) . . . . ?
C15 C16 C17 C18 -0.5(9) . . . . ?
C16 C17 C18 Fe2 -60.2(6) . . . . ?
C16 C17 C18 C14 -0.4(9) . . . . ?
C18 C14 C15 Fe2 -60.2(5) . . . . ?
C18 C14 C15 C16 -1.5(8) . . . . ?
C19 N1 C23 C22 -1.3(8) . . . . ?
C19 N1 C23 C24 177.9(5) . . . . ?
C19 C20 C21 C22 -1.5(10) . . . . ?
C20 C21 C22 C23 0.5(9) . . . . ?
C20 C21 C22 C29 -178.3(6) . . . . ?
C21 C22 C23 N1 1.0(9) . . . . ?
C21 C22 C23 C24 -178.2(6) . . . . ?
C21 C22 C29 C30 176.1(6) . . . . ?
C22 C23 C24 N2 -178.9(5) . . . . ?
C22 C23 C24 C25 2.1(8) . . . . ?
C22 C29 C30 C25 2.0(11) . . . . ?
C23 N1 C19 C20 0.2(9) . . . . ?
C23 C22 C29 C30 -2.7(10) . . . . ?
C23 C24 C25 C26 177.2(6) . . . . ?
C23 C24 C25 C30 -2.9(9) . . . . ?
C24 N2 C28 C27 -0.3(9) . . . . ?
C24 C25 C26 C27 -0.6(10) . . . . ?
C24 C25 C30 C29 0.9(10) . . . . ?
C25 C26 C27 C28 2.3(10) . . . . ?
C26 C25 C30 C29 -179.2(7) . . . . ?
C26 C27 C28 N2 -1.9(10) . . . . ?
C28 N2 C24 C23 -176.8(5) . . . . ?
C28 N2 C24 C25 2.1(9) . . . . ?
C29 C22 C23 N1 179.8(5) . . . . ?
C29 C22 C23 C24 0.7(9) . . . . ?
C30 C25 C26 C27 179.5(6) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_151219f
_database_code_depnum_ccdc_archive 'CCDC 1568758'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C80 H80 Fe6 O32 Sm4), H2 O'
_chemical_formula_sum            'C40 H42 Fe3 O17 Sm2'
_chemical_formula_weight         1262.98
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.2715(9)
_cell_length_b                   10.3556(8)
_cell_length_c                   17.3141(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.5900(10)
_cell_angle_gamma                90
_cell_volume                     2020.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3221
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.292
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_T_max  0.7408
_exptl_absorpt_correction_T_min  0.5504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12685
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.526
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3414
_reflns_number_total             5017
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.019
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5017
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      0.884
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1468
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C20A-C19 = C19-C20
 1.55 with sigma of 0.02
 O7-H7
 0.85 with sigma of 0.01
 C19-H7
 1.907723 with sigma of 0.02
 Sm1-H7
 3.008805 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim C19 \\sim C20 \\sim C20A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(1)
 Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=FVAR(1)
5.a Free rotating group:
 O9(H9A)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C19(H19C,H19D), C19(H19A,H19B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.43800(3) 0.52850(3) 0.38214(2) 0.02235(13) Uani 1 1 d D . . . .
Fe1 Fe 0.50850(8) 0.77524(10) 0.09867(5) 0.0245(2) Uani 1 1 d . . . . .
Fe2 Fe 0.5000 1.0000 0.5000 0.0255(3) Uani 1 2 d S T P . .
O1 O 0.2855(4) 0.5146(5) 0.1369(3) 0.0315(12) Uani 1 1 d . . . . .
O2 O 0.2172(4) 0.6102(5) 0.0315(3) 0.0267(10) Uani 1 1 d . . . . .
O3 O 0.3758(4) 0.7141(5) 0.3057(3) 0.0385(13) Uani 1 1 d . . . . .
O4 O 0.5639(4) 0.6641(5) 0.2970(3) 0.0344(12) Uani 1 1 d . . . . .
O5 O 0.5435(4) 0.6416(5) 0.4804(3) 0.0344(12) Uani 1 1 d . . . . .
O6 O 0.6136(5) 0.6920(5) 0.5942(3) 0.0413(13) Uani 1 1 d . . . . .
O7 O 0.4187(5) 0.4274(6) 0.2547(3) 0.0410(13) Uani 1 1 d D U . . .
H7 H 0.381(7) 0.464(3) 0.2174(18) 0.062 Uiso 1 1 d DR . . . .
O8 O 0.6329(4) 0.4172(5) 0.3818(3) 0.0336(12) Uani 1 1 d . . . . .
H8A H 0.6832 0.4586 0.3524 0.050 Uiso 1 1 d GR . . . .
H8B H 0.6642 0.4185 0.4184 0.050 Uiso 1 1 d GR . . . .
C1 C 0.3030(6) 0.5783(6) 0.0758(4) 0.0235(13) Uani 1 1 d . . . . .
C2 C 0.4248(6) 0.6168(7) 0.0558(4) 0.0264(14) Uani 1 1 d . . . . .
C3 C 0.5319(6) 0.5811(7) 0.0952(4) 0.0266(14) Uani 1 1 d . . . . .
H3 H 0.5374 0.5267 0.1379 0.032 Uiso 1 1 calc R . . . .
C4 C 0.6276(6) 0.6423(7) 0.0586(4) 0.0315(16) Uani 1 1 d . . . . .
H4 H 0.7071 0.6351 0.0728 0.038 Uiso 1 1 calc R . . . .
C5 C 0.5818(7) 0.7167(8) -0.0037(4) 0.0363(18) Uani 1 1 d . . . . .
H5 H 0.6262 0.7666 -0.0374 0.044 Uiso 1 1 calc R . . . .
C6 C 0.4572(6) 0.7021(7) -0.0059(4) 0.0308(16) Uani 1 1 d . . . . .
H6 H 0.4053 0.7408 -0.0410 0.037 Uiso 1 1 calc R . . . .
C7 C 0.4743(6) 0.7281(7) 0.2734(4) 0.0285(15) Uani 1 1 d . . . . .
C8 C 0.4877(6) 0.8244(7) 0.2109(4) 0.0269(14) Uani 1 1 d . . . . .
C9 C 0.5970(6) 0.8761(7) 0.1822(4) 0.0335(16) Uani 1 1 d . . . . .
H9 H 0.6727 0.8584 0.2012 0.040 Uiso 1 1 calc R . . . .
C10 C 0.5683(6) 0.9592(7) 0.1195(4) 0.0333(17) Uani 1 1 d . . . . .
H10 H 0.6220 1.0057 0.0900 0.040 Uiso 1 1 calc R . . . .
C11 C 0.4418(7) 0.9587(7) 0.1099(5) 0.0339(17) Uani 1 1 d . . . . .
H11 H 0.3992 1.0046 0.0727 0.041 Uiso 1 1 calc R . . . .
C12 C 0.3927(6) 0.8765(7) 0.1665(4) 0.0305(16) Uani 1 1 d . . . . .
H12 H 0.3125 0.8597 0.1733 0.037 Uiso 1 1 calc R . . . .
C13 C 0.5907(5) 0.7217(7) 0.5264(4) 0.0256(14) Uani 1 1 d . . . . .
C14 C 0.6200(5) 0.8545(7) 0.5010(4) 0.0249(14) Uani 1 1 d . . . . .
C15 C 0.6572(6) 0.9548(6) 0.5523(5) 0.0323(17) Uani 1 1 d . . . . .
H15 H 0.6705 0.9466 0.6052 0.039 Uiso 1 1 calc R . . . .
C16 C 0.6703(6) 1.0705(8) 0.5077(6) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.6937 1.1510 0.5263 0.051 Uiso 1 1 calc R . . . .
C17 C 0.6411(7) 1.0394(8) 0.4306(6) 0.044(2) Uani 1 1 d . . . . .
H17 H 0.6412 1.0972 0.3894 0.053 Uiso 1 1 calc R . . . .
C18 C 0.6117(6) 0.9070(7) 0.4254(4) 0.0342(17) Uani 1 1 d . . . . .
H18 H 0.5908 0.8625 0.3806 0.041 Uiso 1 1 calc R . . . .
C19 C 0.4312(12) 0.2922(12) 0.2360(7) 0.087(3) Uani 1 1 d D U . . .
H19C H 0.4851 0.2561 0.2743 0.104 Uiso 0.344(15) 1 calc R . . A -1
H19D H 0.4721 0.2887 0.1870 0.104 Uiso 0.344(15) 1 calc R . . A -1
H19A H 0.3972 0.2793 0.1849 0.104 Uiso 0.656(15) 1 calc R . . A -2
H19B H 0.3828 0.2438 0.2718 0.104 Uiso 0.656(15) 1 calc R . . A -2
C20 C 0.5509(17) 0.233(2) 0.2365(13) 0.110(5) Uani 0.656(15) 1 d D U . A -2
H20A H 0.6074 0.2946 0.2174 0.165 Uiso 0.656(15) 1 calc GR . . A -2
H20B H 0.5506 0.1580 0.2043 0.165 Uiso 0.656(15) 1 calc GR . . A -2
H20C H 0.5723 0.2094 0.2884 0.165 Uiso 0.656(15) 1 calc GR . . A -2
C20A C 0.329(2) 0.200(3) 0.2295(19) 0.086(6) Uani 0.344(15) 1 d D U . A -1
H20D H 0.2755 0.2149 0.2713 0.128 Uiso 0.344(15) 1 calc GR . . A -1
H20E H 0.3581 0.1132 0.2317 0.128 Uiso 0.344(15) 1 calc GR . . A -1
H20F H 0.2883 0.2140 0.1812 0.128 Uiso 0.344(15) 1 calc GR . . A -1
O9 O 0.7500 0.5174(9) 0.2500 0.046(2) Uani 1 2 d S T P . .
H9A H 0.6963 0.5750 0.2507 0.069 Uiso 1 1 d G . . . .


_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
Sm1 O1 2.542(5) 2 ?
Sm1 O2 2.463(4) 2 ?
Sm1 O3 2.433(5) . ?
Sm1 O4 2.491(5) . ?
Sm1 O5 2.375(5) . ?
Sm1 O6 2.392(5) 3_666 ?
Sm1 O7 2.449(5) . ?
Sm1 O8 2.481(5) . ?
Sm1 C1 2.867(6) 2 ?
Sm1 C7 2.829(7) . ?
Sm1 C13 3.056(7) 3_666 ?
Fe1 C2 2.030(7) . ?
Fe1 C3 2.028(7) . ?
Fe1 C4 2.049(7) . ?
Fe1 C5 2.055(7) . ?
Fe1 C6 2.041(7) . ?
Fe1 C8 2.025(7) . ?
Fe1 C9 2.037(7) . ?
Fe1 C10 2.052(7) . ?
Fe1 C11 2.053(7) . ?
Fe1 C12 2.053(7) . ?
Fe2 C14 2.024(6) . ?
Fe2 C14 2.024(6) 3_676 ?
Fe2 C15 2.036(7) 3_676 ?
Fe2 C15 2.036(7) . ?
Fe2 C16 2.057(7) . ?
Fe2 C16 2.057(7) 3_676 ?
Fe2 C17 2.045(8) . ?
Fe2 C17 2.045(8) 3_676 ?
Fe2 C18 2.053(7) 3_676 ?
Fe2 C18 2.053(7) . ?
O1 Sm1 2.542(5) 2 ?
O1 C1 1.265(8) . ?
O2 Sm1 2.463(4) 2 ?
O2 C1 1.271(7) . ?
O3 C7 1.258(8) . ?
O4 C7 1.271(8) . ?
O5 C13 1.263(8) . ?
O6 Sm1 2.392(5) 3_666 ?
O6 C13 1.239(8) . ?
O7 H7 0.855(10) . ?
O7 C19 1.444(13) . ?
O8 H8A 0.8786 . ?
O8 H8B 0.7226 . ?
C1 Sm1 2.867(6) 2 ?
C1 C2 1.474(9) . ?
C2 C3 1.430(9) . ?
C2 C6 1.436(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.419(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.413(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.481(9) . ?
C8 C9 1.437(9) . ?
C8 C12 1.418(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.420(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.434(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.415(10) . ?
C12 H12 0.9300 . ?
C13 Sm1 3.056(7) 3_666 ?
C13 C14 1.482(9) . ?
C14 C15 1.427(9) . ?
C14 C18 1.421(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.434(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.410(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.413(11) . ?
C18 H18 0.9300 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.480(15) . ?
C19 C20A 1.496(18) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
O9 H9A 0.8499 . ?

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 Sm1 C1 26.17(17) 2 2 ?
O1 Sm1 C7 96.02(18) 2 . ?
O1 Sm1 C13 84.80(16) 2 3_666 ?
O2 Sm1 O1 52.32(15) 2 2 ?
O2 Sm1 O4 125.33(16) 2 . ?
O2 Sm1 O8 142.71(16) 2 . ?
O2 Sm1 C1 26.21(16) 2 2 ?
O2 Sm1 C7 105.17(18) 2 . ?
O2 Sm1 C13 84.09(17) 2 3_666 ?
O3 Sm1 O1 72.19(17) . 2 ?
O3 Sm1 O2 81.72(16) . 2 ?
O3 Sm1 O4 52.79(15) . . ?
O3 Sm1 O7 79.95(19) . . ?
O3 Sm1 O8 128.05(17) . . ?
O3 Sm1 C1 74.17(17) . 2 ?
O3 Sm1 C7 26.30(17) . . ?
O3 Sm1 C13 156.99(16) . 3_666 ?
O4 Sm1 O1 121.66(16) . 2 ?
O4 Sm1 C1 126.59(17) . 2 ?
O4 Sm1 C7 26.69(17) . . ?
O4 Sm1 C13 148.11(16) . 3_666 ?
O5 Sm1 O1 127.55(16) . 2 ?
O5 Sm1 O2 75.49(15) . 2 ?
O5 Sm1 O3 98.02(18) . . ?
O5 Sm1 O4 82.07(17) . . ?
O5 Sm1 O6 117.95(18) . 3_666 ?
O5 Sm1 O7 153.54(19) . . ?
O5 Sm1 O8 78.10(17) . . ?
O5 Sm1 C1 101.42(18) . 2 ?
O5 Sm1 C7 92.40(19) . . ?
O5 Sm1 C13 95.83(18) . 3_666 ?
O6 Sm1 O1 74.10(18) 3_666 2 ?
O6 Sm1 O2 92.79(18) 3_666 2 ?
O6 Sm1 O3 141.07(18) 3_666 . ?
O6 Sm1 O4 141.30(19) 3_666 . ?
O6 Sm1 O7 74.14(19) 3_666 . ?
O6 Sm1 O8 76.91(19) 3_666 . ?
O6 Sm1 C1 84.0(2) 3_666 2 ?
O6 Sm1 C7 148.03(19) 3_666 . ?
O6 Sm1 C13 22.32(18) 3_666 3_666 ?
O7 Sm1 O1 77.29(18) . 2 ?
O7 Sm1 O2 129.52(17) . 2 ?
O7 Sm1 O4 75.74(19) . . ?
O7 Sm1 O8 82.53(17) . . ?
O7 Sm1 C1 103.31(19) . 2 ?
O7 Sm1 C7 74.0(2) . . ?
O7 Sm1 C13 95.49(19) . 3_666 ?
O8 Sm1 O1 148.21(17) . 2 ?
O8 Sm1 O4 75.58(17) . . ?
O8 Sm1 C1 157.77(18) . 2 ?
O8 Sm1 C7 101.76(19) . . ?
O8 Sm1 C13 72.88(17) . 3_666 ?
C1 Sm1 C13 85.14(17) 2 3_666 ?
C7 Sm1 C1 100.47(19) . 2 ?
C7 Sm1 C13 168.95(19) . 3_666 ?
C2 Fe1 C4 68.7(3) . . ?
C2 Fe1 C5 68.6(3) . . ?
C2 Fe1 C6 41.3(3) . . ?
C2 Fe1 C9 153.7(3) . . ?
C2 Fe1 C10 165.0(3) . . ?
C2 Fe1 C11 127.8(3) . . ?
C2 Fe1 C12 109.1(3) . . ?
C3 Fe1 C2 41.3(3) . . ?
C3 Fe1 C4 40.4(3) . . ?
C3 Fe1 C5 68.2(3) . . ?
C3 Fe1 C6 69.0(3) . . ?
C3 Fe1 C9 117.8(3) . . ?
C3 Fe1 C10 152.0(3) . . ?
C3 Fe1 C11 165.4(3) . . ?
C3 Fe1 C12 127.4(3) . . ?
C4 Fe1 C5 40.5(3) . . ?
C4 Fe1 C10 117.9(3) . . ?
C4 Fe1 C11 153.6(3) . . ?
C4 Fe1 C12 163.7(3) . . ?
C6 Fe1 C4 68.3(3) . . ?
C6 Fe1 C5 40.4(3) . . ?
C6 Fe1 C10 126.2(3) . . ?
C6 Fe1 C11 109.1(3) . . ?
C6 Fe1 C12 121.4(3) . . ?
C8 Fe1 C2 119.8(3) . . ?
C8 Fe1 C3 107.1(3) . . ?
C8 Fe1 C4 125.2(3) . . ?
C8 Fe1 C5 162.5(3) . . ?
C8 Fe1 C6 155.5(3) . . ?
C8 Fe1 C9 41.4(3) . . ?
C8 Fe1 C10 68.8(3) . . ?
C8 Fe1 C11 68.3(3) . . ?
C8 Fe1 C12 40.7(3) . . ?
C9 Fe1 C4 105.5(3) . . ?
C9 Fe1 C5 124.5(3) . . ?
C9 Fe1 C6 162.3(3) . . ?
C9 Fe1 C10 40.6(3) . . ?
C9 Fe1 C11 68.6(3) . . ?
C9 Fe1 C12 69.0(3) . . ?
C10 Fe1 C5 106.9(3) . . ?
C10 Fe1 C11 40.9(3) . . ?
C10 Fe1 C12 68.6(3) . . ?
C11 Fe1 C5 120.4(3) . . ?
C12 Fe1 C5 155.2(3) . . ?
C12 Fe1 C11 40.3(3) . . ?
C14 Fe2 C14 180.0 . 3_676 ?
C14 Fe2 C15 138.9(3) 3_676 . ?
C14 Fe2 C15 138.9(3) . 3_676 ?
C14 Fe2 C15 41.1(3) . . ?
C14 Fe2 C15 41.1(3) 3_676 3_676 ?
C14 Fe2 C16 68.9(3) 3_676 3_676 ?
C14 Fe2 C16 111.1(3) . 3_676 ?
C14 Fe2 C16 111.1(3) 3_676 . ?
C14 Fe2 C16 68.9(3) . . ?
C14 Fe2 C17 111.7(3) 3_676 . ?
C14 Fe2 C17 68.3(3) . . ?
C14 Fe2 C17 68.3(3) 3_676 3_676 ?
C14 Fe2 C17 111.7(3) . 3_676 ?
C14 Fe2 C18 139.2(3) . 3_676 ?
C14 Fe2 C18 40.8(3) . . ?
C14 Fe2 C18 139.2(3) 3_676 . ?
C14 Fe2 C18 40.8(3) 3_676 3_676 ?
C15 Fe2 C15 180.0 3_676 . ?
C15 Fe2 C16 41.0(3) . . ?
C15 Fe2 C16 139.0(3) 3_676 . ?
C15 Fe2 C16 41.0(3) 3_676 3_676 ?
C15 Fe2 C16 139.0(3) . 3_676 ?
C15 Fe2 C17 111.8(4) . 3_676 ?
C15 Fe2 C17 68.2(4) 3_676 3_676 ?
C15 Fe2 C17 68.2(4) . . ?
C15 Fe2 C17 111.8(4) 3_676 . ?
C15 Fe2 C18 68.6(3) 3_676 3_676 ?
C15 Fe2 C18 111.4(3) . 3_676 ?
C15 Fe2 C18 111.4(3) 3_676 . ?
C15 Fe2 C18 68.6(3) . . ?
C16 Fe2 C16 180.0 . 3_676 ?
C17 Fe2 C16 40.2(4) . . ?
C17 Fe2 C16 139.8(4) . 3_676 ?
C17 Fe2 C16 139.8(4) 3_676 . ?
C17 Fe2 C16 40.2(4) 3_676 3_676 ?
C17 Fe2 C17 180.0(3) . 3_676 ?
C17 Fe2 C18 139.7(3) 3_676 . ?
C17 Fe2 C18 40.3(3) . . ?
C17 Fe2 C18 139.7(3) . 3_676 ?
C17 Fe2 C18 40.3(3) 3_676 3_676 ?
C18 Fe2 C16 68.3(3) 3_676 3_676 ?
C18 Fe2 C16 68.3(3) . . ?
C18 Fe2 C16 111.7(3) 3_676 . ?
C18 Fe2 C16 111.7(3) . 3_676 ?
C18 Fe2 C18 180.0 3_676 . ?
C1 O1 Sm1 91.4(4) . 2 ?
C1 O2 Sm1 94.9(4) . 2 ?
C7 O3 Sm1 94.7(4) . . ?
C7 O4 Sm1 91.6(4) . . ?
C13 O5 Sm1 168.4(5) . . ?
C13 O6 Sm1 110.5(4) . 3_666 ?
Sm1 O7 H7 122.1(17) . . ?
C19 O7 Sm1 127.5(6) . . ?
C19 O7 H7 107.7(18) . . ?
Sm1 O8 H8A 110.6 . . ?
Sm1 O8 H8B 114.4 . . ?
H8A O8 H8B 100.8 . . ?
O1 C1 Sm1 62.4(3) . 2 ?
O1 C1 O2 121.1(6) . . ?
O1 C1 C2 119.4(6) . . ?
O2 C1 Sm1 58.9(3) . 2 ?
O2 C1 C2 119.5(6) . . ?
C2 C1 Sm1 174.6(5) . 2 ?
C1 C2 Fe1 124.3(5) . . ?
C3 C2 Fe1 69.3(4) . . ?
C3 C2 C1 127.0(6) . . ?
C3 C2 C6 107.1(6) . . ?
C6 C2 Fe1 69.8(4) . . ?
C6 C2 C1 125.8(6) . . ?
Fe1 C3 H3 125.8 . . ?
C2 C3 Fe1 69.4(4) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 Fe1 70.6(4) . . ?
C4 C3 C2 108.4(6) . . ?
C4 C3 H3 125.8 . . ?
Fe1 C4 H4 126.7 . . ?
C3 C4 Fe1 69.0(4) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.2(6) . . ?
C5 C4 Fe1 70.0(4) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 126.9 . . ?
C4 C5 Fe1 69.5(4) . . ?
C4 C5 H5 125.8 . . ?
C6 C5 Fe1 69.3(4) . . ?
C6 C5 C4 108.4(6) . . ?
C6 C5 H5 125.8 . . ?
Fe1 C6 H6 126.2 . . ?
C2 C6 Fe1 68.9(4) . . ?
C2 C6 H6 126.1 . . ?
C5 C6 Fe1 70.3(4) . . ?
C5 C6 C2 107.8(7) . . ?
C5 C6 H6 126.1 . . ?
O3 C7 Sm1 59.0(4) . . ?
O3 C7 O4 120.0(6) . . ?
O3 C7 C8 120.0(6) . . ?
O4 C7 Sm1 61.7(4) . . ?
O4 C7 C8 120.0(6) . . ?
C8 C7 Sm1 174.5(5) . . ?
C7 C8 Fe1 123.1(5) . . ?
C9 C8 Fe1 69.7(4) . . ?
C9 C8 C7 126.7(6) . . ?
C12 C8 Fe1 70.7(4) . . ?
C12 C8 C7 124.8(6) . . ?
C12 C8 C9 108.4(6) . . ?
Fe1 C9 H9 126.2 . . ?
C8 C9 Fe1 68.8(4) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 Fe1 70.2(4) . . ?
C10 C9 C8 107.5(6) . . ?
C10 C9 H9 126.2 . . ?
Fe1 C10 H10 126.7 . . ?
C9 C10 Fe1 69.1(4) . . ?
C9 C10 H10 126.1 . . ?
C9 C10 C11 107.7(6) . . ?
C11 C10 Fe1 69.6(4) . . ?
C11 C10 H10 126.1 . . ?
Fe1 C11 H11 126.5 . . ?
C10 C11 Fe1 69.5(4) . . ?
C10 C11 H11 125.7 . . ?
C12 C11 Fe1 69.8(4) . . ?
C12 C11 C10 108.5(7) . . ?
C12 C11 H11 125.7 . . ?
Fe1 C12 H12 127.0 . . ?
C8 C12 Fe1 68.6(4) . . ?
C8 C12 H12 126.1 . . ?
C11 C12 Fe1 69.8(4) . . ?
C11 C12 C8 107.8(6) . . ?
C11 C12 H12 126.1 . . ?
O5 C13 Sm1 73.9(4) . 3_666 ?
O5 C13 C14 121.1(6) . . ?
O6 C13 Sm1 47.1(3) . 3_666 ?
O6 C13 O5 121.1(6) . . ?
O6 C13 C14 117.8(6) . . ?
C14 C13 Sm1 164.9(5) . 3_666 ?
C13 C14 Fe2 122.8(4) . . ?
C15 C14 Fe2 69.9(4) . . ?
C15 C14 C13 123.8(6) . . ?
C18 C14 Fe2 70.7(4) . . ?
C18 C14 C13 128.0(6) . . ?
C18 C14 C15 108.2(6) . . ?
Fe2 C15 H15 126.1 . . ?
C14 C15 Fe2 69.0(4) . . ?
C14 C15 H15 126.1 . . ?
C14 C15 C16 107.7(7) . . ?
C16 C15 Fe2 70.3(4) . . ?
C16 C15 H15 126.1 . . ?
Fe2 C16 H16 127.0 . . ?
C15 C16 Fe2 68.7(4) . . ?
C15 C16 H16 126.4 . . ?
C17 C16 Fe2 69.4(4) . . ?
C17 C16 C15 107.2(7) . . ?
C17 C16 H16 126.4 . . ?
Fe2 C17 H17 125.9 . . ?
C16 C17 Fe2 70.3(5) . . ?
C16 C17 H17 125.2 . . ?
C16 C17 C18 109.5(7) . . ?
C18 C17 Fe2 70.1(4) . . ?
C18 C17 H17 125.2 . . ?
Fe2 C18 H18 127.2 . . ?
C14 C18 Fe2 68.5(4) . . ?
C14 C18 H18 126.3 . . ?
C17 C18 Fe2 69.5(4) . . ?
C17 C18 C14 107.4(7) . . ?
C17 C18 H18 126.3 . . ?
O7 C19 H19C 106.4 . . ?
O7 C19 H19D 106.4 . . ?
O7 C19 H19A 107.5 . . ?
O7 C19 H19B 107.5 . . ?
O7 C19 C20 119.2(13) . . ?
O7 C19 C20A 123.8(16) . . ?
H19C C19 H19D 106.5 . . ?
H19A C19 H19B 107.0 . . ?
C20 C19 H19A 107.5 . . ?
C20 C19 H19B 107.5 . . ?
C20A C19 H19C 106.4 . . ?
C20A C19 H19D 106.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150928e
_database_code_depnum_ccdc_archive 'CCDC 1469584'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C80 H80 Er4 Fe6 O32), 0.5(H4 O2)'
_chemical_formula_sum            'C40 H42 Er2 Fe3 O17'
_chemical_formula_weight         1296.80
_chemical_melting_point          ?
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'
Er Er -0.2586 4.9576 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.2291(8)
_cell_length_b                   10.2751(6)
_cell_length_c                   17.2975(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.7840(10)
_cell_angle_gamma                90
_cell_volume                     1995.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4609
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.194
_cell_measurement_theta_min      2.306
_shelx_estimated_absorpt_T_max   0.569
_shelx_estimated_absorpt_T_min   0.258
_exptl_absorpt_coefficient_mu    5.303
_exptl_absorpt_correction_T_max  0.5687
_exptl_absorpt_correction_T_min  0.2583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12480
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3756
_reflns_number_total             4904
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.045
_refine_diff_density_min         -2.064
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4904
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+4.0768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1050
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 O7A-H7A
 0.85 with sigma of 0.01
 H7-O1
 2.02 with sigma of 0.001
 H8A-H9A
 2.1 with sigma of 0.01
 C19A-H7
 1.994853 with sigma of 0.02
 Er1-H7
 2.626877 with sigma of 0.02
 C19-H7A
 1.924309 with sigma of 0.02
 Er1-H7A
 3.069688 with sigma of 0.02
 C19A-O7 \\sim O7-C19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C19) = Uanis(C19A)
Uanis(O7) = Uanis(O7A)
4. Rigid body (RIGU) restrains
 O7, O7A, C19, C19A, C20, C20A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O7)=Sof(H7)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=1-FVAR(1)
 Sof(O7A)=Sof(H7A)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=FVAR(1)
 Fixed Sof: H9A(0.5) H9B(0.5)
6.a Free rotating group:
 O9(H9A,H9B)
6.b Rotating group:
 O8(H8A,H8B)
6.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C19A(H19C,H19D)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
6.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.56417(2) 0.46862(3) 0.62175(2) 0.02145(10) Uani 1 1 d D . . . .
Fe1 Fe 0.49343(7) 0.22499(9) 0.90113(4) 0.02382(19) Uani 1 1 d . . . . .
Fe2 Fe 0.5000 0.0000 0.5000 0.0255(3) Uani 1 2 d S T P . .
O1 O 0.7176(4) 0.4886(5) 0.8597(2) 0.0302(10) Uani 1 1 d D . . . .
O2 O 0.7878(4) 0.3937(4) 0.9649(2) 0.0279(9) Uani 1 1 d . . . . .
O3 O 0.6248(4) 0.2864(5) 0.6948(2) 0.0344(10) Uani 1 1 d . . . . .
O4 O 0.4369(4) 0.3407(5) 0.7054(2) 0.0334(10) Uani 1 1 d . . . . .
O5 O 0.4618(4) 0.3541(5) 0.5325(3) 0.0373(11) Uani 1 1 d . . . . .
O6 O 0.3877(4) 0.3242(5) 0.4158(2) 0.0376(11) Uani 1 1 d . . . . .
O7 O 0.582(5) 0.573(5) 0.731(2) 0.031(2) Uani 0.303(15) 1 d D U . A -2
H7 H 0.612(3) 0.524(3) 0.7666(14) 0.047 Uiso 0.303(15) 1 d DR . . A -2
O7A O 0.581(2) 0.5755(19) 0.7462(7) 0.031(2) Uani 0.697(15) 1 d D U . A -1
H7A H 0.620(8) 0.555(6) 0.787(2) 0.047 Uiso 0.697(15) 1 d DR . . A -1
O8 O 0.3756(4) 0.5808(5) 0.6177(2) 0.0320(10) Uani 1 1 d . . . . .
H8A H 0.3242 0.5458 0.6504 0.048 Uiso 1 1 d DGR . . . .
H8B H 0.3427 0.5774 0.5708 0.048 Uiso 1 1 d GR . . . .
C1 C 0.6995(5) 0.4233(6) 0.9213(3) 0.0223(12) Uani 1 1 d . . . . .
C2 C 0.5787(5) 0.3857(6) 0.9429(3) 0.0241(12) Uani 1 1 d . . . . .
C3 C 0.5482(6) 0.3013(6) 1.0049(3) 0.0295(14) Uani 1 1 d . . . . .
H3 H 0.6012 0.2625 1.0396 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4225(6) 0.2870(7) 1.0040(4) 0.0384(16) Uani 1 1 d . . . . .
H4 H 0.3784 0.2380 1.0386 0.046 Uiso 1 1 calc R . . . .
C5 C 0.3764(5) 0.3600(7) 0.9416(3) 0.0327(15) Uani 1 1 d . . . . .
H5 H 0.2963 0.3667 0.9276 0.039 Uiso 1 1 calc R . . . .
C6 C 0.4705(5) 0.4206(6) 0.9042(3) 0.0257(12) Uani 1 1 d . . . . .
H6 H 0.4638 0.4748 0.8613 0.031 Uiso 1 1 calc R . . . .
C7 C 0.5250(5) 0.2714(6) 0.7262(3) 0.0269(13) Uani 1 1 d . . . . .
C8 C 0.5122(5) 0.1742(6) 0.7884(3) 0.0252(12) Uani 1 1 d . . . . .
C9 C 0.4039(6) 0.1243(6) 0.8182(3) 0.0312(14) Uani 1 1 d . . . . .
H9 H 0.3275 0.1427 0.7998 0.037 Uiso 1 1 calc R . . . .
C10 C 0.4336(6) 0.0413(7) 0.8812(4) 0.0344(15) Uani 1 1 d . . . . .
H10 H 0.3796 -0.0044 0.9111 0.041 Uiso 1 1 calc R . . . .
C11 C 0.5579(6) 0.0397(6) 0.8909(3) 0.0302(14) Uani 1 1 d . . . . .
H11 H 0.5999 -0.0066 0.9285 0.036 Uiso 1 1 calc R . . . .
C12 C 0.6087(5) 0.1207(6) 0.8336(3) 0.0281(13) Uani 1 1 d . . . . .
H12 H 0.6894 0.1362 0.8266 0.034 Uiso 1 1 calc R . . . .
C13 C 0.4130(5) 0.2835(6) 0.4826(3) 0.0224(12) Uani 1 1 d . . . . .
C14 C 0.3804(5) 0.1479(6) 0.5019(3) 0.0259(13) Uani 1 1 d . . . . .
C15 C 0.3441(5) 0.0511(6) 0.4468(4) 0.0327(15) Uani 1 1 d . . . . .
H15 H 0.3320 0.0641 0.3940 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3297(6) -0.0696(7) 0.4876(5) 0.0422(18) Uani 1 1 d . . . . .
H16 H 0.3073 -0.1491 0.4662 0.051 Uiso 1 1 calc R . . . .
C17 C 0.3556(6) -0.0449(7) 0.5657(4) 0.0414(18) Uani 1 1 d . . . . .
H17 H 0.3528 -0.1062 0.6052 0.050 Uiso 1 1 calc R . . . .
C18 C 0.3864(6) 0.0871(7) 0.5753(4) 0.0343(15) Uani 1 1 d . . . . .
H18 H 0.4070 0.1273 0.6217 0.041 Uiso 1 1 calc R . . . .
C19 C 0.526(4) 0.703(3) 0.756(3) 0.081(4) Uani 0.303(15) 1 d D U . A -1
H19A H 0.4769 0.7076 0.8018 0.097 Uiso 0.303(15) 1 calc R . . A -1
H19B H 0.4816 0.7314 0.7111 0.097 Uiso 0.303(15) 1 calc R . . A -1
C19A C 0.5800(17) 0.7138(15) 0.7618(12) 0.081(4) Uani 0.697(15) 1 d D U . A -2
H19C H 0.5903 0.7083 0.8174 0.097 Uiso 0.697(15) 1 calc R . . A -2
H19D H 0.6507 0.7561 0.7423 0.097 Uiso 0.697(15) 1 calc R . . A -2
C20 C 0.670(3) 0.795(3) 0.7693(18) 0.074(9) Uani 0.303(15) 1 d . U . A -1
H20A H 0.7113 0.7971 0.7210 0.111 Uiso 0.303(15) 1 calc GR . . A -1
H20B H 0.7190 0.7515 0.8074 0.111 Uiso 0.303(15) 1 calc GR . . A -1
H20C H 0.6538 0.8817 0.7860 0.111 Uiso 0.303(15) 1 calc GR . . A -1
C20A C 0.4838(18) 0.801(2) 0.7481(11) 0.124(7) Uani 0.697(15) 1 d . U . A -2
H20D H 0.4652 0.8039 0.6938 0.186 Uiso 0.697(15) 1 calc GR . . A -2
H20E H 0.5061 0.8869 0.7654 0.186 Uiso 0.697(15) 1 calc GR . . A -2
H20F H 0.4153 0.7726 0.7759 0.186 Uiso 0.697(15) 1 calc GR . . A -2
O9 O 0.2500 0.4846(8) 0.7500 0.0460(18) Uani 1 2 d S T P . .
H9A H 0.2977 0.4211 0.7447 0.069 Uiso 0.5 1 d DG . . . .
H9B H 0.1814 0.4630 0.7331 0.069 Uiso 0.5 1 d G . . . .


_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 O1 2.476(4) 2_656 ?
Er1 O2 2.382(4) 2_656 ?
Er1 O3 2.354(4) . ?
Er1 O4 2.433(4) . ?
Er1 O5 2.245(4) . ?
Er1 O6 2.293(5) 3_666 ?
Er1 O7 2.18(4) . ?
Er1 O7A 2.422(15) . ?
Er1 O8 2.411(4) . ?
Er1 C1 2.805(5) 2_656 ?
Er1 C7 2.754(6) . ?
Fe1 C2 2.036(6) . ?
Fe1 C3 2.045(6) . ?
Fe1 C4 2.061(6) . ?
Fe1 C5 2.041(6) . ?
Fe1 C6 2.027(6) . ?
Fe1 C8 2.031(5) . ?
Fe1 C9 2.025(6) . ?
Fe1 C10 2.031(7) . ?
Fe1 C11 2.045(6) . ?
Fe1 C12 2.057(6) . ?
Fe2 C14 2.028(6) . ?
Fe2 C14 2.028(6) 3_656 ?
Fe2 C15 2.036(6) 3_656 ?
Fe2 C15 2.036(6) . ?
Fe2 C16 2.051(6) 3_656 ?
Fe2 C16 2.051(6) . ?
Fe2 C17 2.046(6) . ?
Fe2 C17 2.046(6) 3_656 ?
Fe2 C18 2.042(6) . ?
Fe2 C18 2.042(6) 3_656 ?
O1 Er1 2.476(4) 2_656 ?
O1 C1 1.277(7) . ?
O2 Er1 2.382(4) 2_656 ?
O2 C1 1.274(7) . ?
O3 C7 1.261(7) . ?
O4 C7 1.268(7) . ?
O5 C13 1.248(7) . ?
O6 Er1 2.293(5) 3_666 ?
O6 C13 1.257(7) . ?
O7 H7 0.854(10) . ?
O7 C19A 1.55(5) . ?
O7A H7A 0.854(10) . ?
O7A C19 1.46(3) . ?
O8 H8A 0.8891 . ?
O8 H8B 0.8885 . ?
C1 Er1 2.805(5) 2_656 ?
C1 C2 1.464(8) . ?
C2 C3 1.425(8) . ?
C2 C6 1.425(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.419(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.408(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.477(8) . ?
C8 C9 1.423(8) . ?
C8 C12 1.436(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.420(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.404(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.419(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.480(8) . ?
C14 C15 1.433(9) . ?
C14 C18 1.415(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.437(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.402(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.409(10) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.88(5) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C20A 1.42(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
O9 H9A 0.8502 . ?
O9 H9B 0.8501 . ?

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 Er1 C1 27.08(15) 2_656 2_656 ?
O1 Er1 C7 98.21(16) 2_656 . ?
O2 Er1 O1 53.84(13) 2_656 2_656 ?
O2 Er1 O4 128.35(15) 2_656 . ?
O2 Er1 O7A 131.3(5) 2_656 . ?
O2 Er1 O8 139.17(13) 2_656 . ?
O2 Er1 C1 26.90(14) 2_656 2_656 ?
O2 Er1 C7 107.10(16) 2_656 . ?
O3 Er1 O1 73.63(15) . 2_656 ?
O3 Er1 O2 83.21(14) . 2_656 ?
O3 Er1 O4 54.49(14) . . ?
O3 Er1 O7A 82.2(3) . . ?
O3 Er1 O8 130.02(15) . . ?
O3 Er1 C1 75.10(15) . 2_656 ?
O3 Er1 C7 27.16(16) . . ?
O4 Er1 O1 123.82(14) . 2_656 ?
O4 Er1 C1 129.34(15) . 2_656 ?
O4 Er1 C7 27.40(16) . . ?
O5 Er1 O1 128.96(14) . 2_656 ?
O5 Er1 O2 75.67(15) . 2_656 ?
O5 Er1 O3 95.40(17) . . ?
O5 Er1 O4 80.02(16) . . ?
O5 Er1 O6 114.33(17) . 3_666 ?
O5 Er1 O7A 151.9(6) . . ?
O5 Er1 O8 77.86(16) . . ?
O5 Er1 C1 101.97(16) . 2_656 ?
O5 Er1 C7 88.90(18) . . ?
O6 Er1 O1 73.90(16) 3_666 2_656 ?
O6 Er1 O2 87.26(16) 3_666 2_656 ?
O6 Er1 O3 145.39(16) 3_666 . ?
O6 Er1 O4 144.39(16) 3_666 . ?
O6 Er1 O7A 79.4(5) 3_666 . ?
O6 Er1 O8 76.02(16) 3_666 . ?
O6 Er1 C1 81.44(17) 3_666 2_656 ?
O6 Er1 C7 155.45(17) 3_666 . ?
O7 Er1 O1 76.5(15) . 2_656 ?
O7 Er1 O2 130.3(15) . 2_656 ?
O7 Er1 O3 84.3(8) . . ?
O7 Er1 O4 78.3(16) . . ?
O7 Er1 O5 153.5(17) . . ?
O7 Er1 O6 76.8(12) . 3_666 ?
O7 Er1 O8 82.1(11) . . ?
O7 Er1 C1 103.5(15) . 2_656 ?
O7 Er1 C7 78.8(12) . . ?
O7A Er1 O1 77.5(5) . 2_656 ?
O7A Er1 O4 75.9(6) . . ?
O7A Er1 C1 104.4(5) . 2_656 ?
O7A Er1 C7 76.2(5) . . ?
O8 Er1 O1 146.25(15) . 2_656 ?
O8 Er1 O4 75.67(15) . . ?
O8 Er1 O7A 82.3(4) . . ?
O8 Er1 C1 154.88(16) . 2_656 ?
O8 Er1 C7 102.87(17) . . ?
C7 Er1 C1 102.24(17) . 2_656 ?
C2 Fe1 C3 40.9(2) . . ?
C2 Fe1 C4 68.2(3) . . ?
C2 Fe1 C5 68.2(2) . . ?
C2 Fe1 C11 128.3(3) . . ?
C2 Fe1 C12 109.1(2) . . ?
C3 Fe1 C4 40.4(3) . . ?
C3 Fe1 C11 109.3(3) . . ?
C3 Fe1 C12 120.9(2) . . ?
C5 Fe1 C3 68.0(3) . . ?
C5 Fe1 C4 40.2(3) . . ?
C5 Fe1 C11 153.2(3) . . ?
C5 Fe1 C12 164.1(2) . . ?
C6 Fe1 C2 41.1(2) . . ?
C6 Fe1 C3 68.5(2) . . ?
C6 Fe1 C4 67.7(3) . . ?
C6 Fe1 C5 40.1(2) . . ?
C6 Fe1 C8 107.1(2) . . ?
C6 Fe1 C10 152.1(3) . . ?
C6 Fe1 C11 166.0(2) . . ?
C6 Fe1 C12 127.8(2) . . ?
C8 Fe1 C2 119.6(2) . . ?
C8 Fe1 C3 155.0(2) . . ?
C8 Fe1 C4 162.6(3) . . ?
C8 Fe1 C5 125.4(2) . . ?
C8 Fe1 C10 68.7(2) . . ?
C8 Fe1 C11 68.7(2) . . ?
C8 Fe1 C12 41.1(2) . . ?
C9 Fe1 C2 153.1(2) . . ?
C9 Fe1 C3 163.3(2) . . ?
C9 Fe1 C4 125.1(3) . . ?
C9 Fe1 C5 105.9(3) . . ?
C9 Fe1 C6 117.6(3) . . ?
C9 Fe1 C8 41.1(2) . . ?
C9 Fe1 C10 41.0(3) . . ?
C9 Fe1 C11 68.6(3) . . ?
C9 Fe1 C12 69.0(2) . . ?
C10 Fe1 C2 165.2(3) . . ?
C10 Fe1 C3 126.9(3) . . ?
C10 Fe1 C4 107.6(3) . . ?
C10 Fe1 C5 118.4(3) . . ?
C10 Fe1 C11 40.3(3) . . ?
C10 Fe1 C12 68.2(2) . . ?
C11 Fe1 C4 120.3(3) . . ?
C11 Fe1 C12 40.5(2) . . ?
C12 Fe1 C4 154.9(3) . . ?
C14 Fe2 C14 180.0(3) . 3_656 ?
C14 Fe2 C15 138.7(2) . 3_656 ?
C14 Fe2 C15 138.7(2) 3_656 . ?
C14 Fe2 C15 41.3(2) 3_656 3_656 ?
C14 Fe2 C15 41.3(2) . . ?
C14 Fe2 C16 69.3(3) 3_656 3_656 ?
C14 Fe2 C16 110.7(3) . 3_656 ?
C14 Fe2 C16 69.3(3) . . ?
C14 Fe2 C16 110.7(3) 3_656 . ?
C14 Fe2 C17 68.3(3) . . ?
C14 Fe2 C17 111.7(3) 3_656 . ?
C14 Fe2 C17 68.3(3) 3_656 3_656 ?
C14 Fe2 C17 111.7(3) . 3_656 ?
C14 Fe2 C18 139.3(2) . 3_656 ?
C14 Fe2 C18 139.3(2) 3_656 . ?
C14 Fe2 C18 40.7(2) 3_656 3_656 ?
C14 Fe2 C18 40.7(2) . . ?
C15 Fe2 C15 180.0 3_656 . ?
C15 Fe2 C16 41.2(3) 3_656 3_656 ?
C15 Fe2 C16 138.8(3) . 3_656 ?
C15 Fe2 C16 41.2(3) . . ?
C15 Fe2 C16 138.8(3) 3_656 . ?
C15 Fe2 C17 111.9(3) 3_656 . ?
C15 Fe2 C17 68.1(3) . . ?
C15 Fe2 C17 68.1(3) 3_656 3_656 ?
C15 Fe2 C17 111.9(3) . 3_656 ?
C15 Fe2 C18 68.5(3) . . ?
C15 Fe2 C18 68.5(3) 3_656 3_656 ?
C15 Fe2 C18 111.5(3) 3_656 . ?
C15 Fe2 C18 111.5(3) . 3_656 ?
C16 Fe2 C16 180.0 . 3_656 ?
C17 Fe2 C16 140.0(3) 3_656 . ?
C17 Fe2 C16 40.0(3) 3_656 3_656 ?
C17 Fe2 C16 140.0(3) . 3_656 ?
C17 Fe2 C16 40.0(3) . . ?
C17 Fe2 C17 180.0 . 3_656 ?
C18 Fe2 C16 68.2(3) 3_656 3_656 ?
C18 Fe2 C16 111.8(3) . 3_656 ?
C18 Fe2 C16 111.8(3) 3_656 . ?
C18 Fe2 C16 68.2(3) . . ?
C18 Fe2 C17 40.3(3) 3_656 3_656 ?
C18 Fe2 C17 139.7(3) 3_656 . ?
C18 Fe2 C17 40.3(3) . . ?
C18 Fe2 C17 139.7(3) . 3_656 ?
C18 Fe2 C18 180.0 3_656 . ?
C1 O1 Er1 91.0(3) . 2_656 ?
C1 O2 Er1 95.4(3) . 2_656 ?
C7 O3 Er1 94.4(4) . . ?
C7 O4 Er1 90.6(3) . . ?
C13 O5 Er1 174.7(4) . . ?
C13 O6 Er1 121.2(4) . 3_666 ?
Er1 O7 H7 112(4) . . ?
C19A O7 Er1 139.1(15) . . ?
C19A O7 H7 108(4) . . ?
Er1 O7A H7A 131(2) . . ?
C19 O7A Er1 119.2(17) . . ?
C19 O7A H7A 109(2) . . ?
Er1 O8 H8A 111.4 . . ?
Er1 O8 H8B 111.2 . . ?
H8A O8 H8B 107.5 . . ?
O1 C1 Er1 61.9(3) . 2_656 ?
O1 C1 C2 120.6(5) . . ?
O2 C1 Er1 57.7(3) . 2_656 ?
O2 C1 O1 119.2(5) . . ?
O2 C1 C2 120.1(5) . . ?
C2 C1 Er1 174.2(4) . 2_656 ?
C1 C2 Fe1 123.8(4) . . ?
C3 C2 Fe1 69.9(4) . . ?
C3 C2 C1 125.9(5) . . ?
C3 C2 C6 107.1(5) . . ?
C6 C2 Fe1 69.2(3) . . ?
C6 C2 C1 127.0(5) . . ?
Fe1 C3 H3 125.8 . . ?
C2 C3 Fe1 69.2(3) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Fe1 70.4(4) . . ?
C4 C3 C2 107.8(6) . . ?
C4 C3 H3 126.1 . . ?
Fe1 C4 H4 127.2 . . ?
C3 C4 Fe1 69.2(3) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Fe1 69.2(3) . . ?
C5 C4 C3 107.9(5) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 125.8 . . ?
C4 C5 Fe1 70.7(4) . . ?
C4 C5 H5 125.6 . . ?
C6 C5 Fe1 69.4(3) . . ?
C6 C5 C4 108.7(6) . . ?
C6 C5 H5 125.6 . . ?
Fe1 C6 H6 125.5 . . ?
C2 C6 Fe1 69.8(4) . . ?
C2 C6 H6 125.8 . . ?
C5 C6 Fe1 70.5(4) . . ?
C5 C6 C2 108.5(5) . . ?
C5 C6 H6 125.8 . . ?
O3 C7 Er1 58.5(3) . . ?
O3 C7 O4 120.2(5) . . ?
O3 C7 C8 119.5(5) . . ?
O4 C7 Er1 62.0(3) . . ?
O4 C7 C8 120.2(5) . . ?
C8 C7 Er1 173.5(4) . . ?
C7 C8 Fe1 122.6(4) . . ?
C9 C8 Fe1 69.2(3) . . ?
C9 C8 C7 126.8(5) . . ?
C9 C8 C12 107.9(5) . . ?
C12 C8 Fe1 70.4(3) . . ?
C12 C8 C7 125.1(5) . . ?
Fe1 C9 H9 125.9 . . ?
C8 C9 Fe1 69.7(3) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 Fe1 69.8(4) . . ?
C10 C9 C8 107.5(5) . . ?
C10 C9 H9 126.2 . . ?
Fe1 C10 H10 126.3 . . ?
C9 C10 Fe1 69.3(4) . . ?
C9 C10 H10 125.6 . . ?
C11 C10 Fe1 70.4(4) . . ?
C11 C10 C9 108.7(5) . . ?
C11 C10 H10 125.6 . . ?
Fe1 C11 H11 126.3 . . ?
C10 C11 Fe1 69.3(4) . . ?
C10 C11 H11 125.7 . . ?
C10 C11 C12 108.6(6) . . ?
C12 C11 Fe1 70.2(4) . . ?
C12 C11 H11 125.7 . . ?
Fe1 C12 H12 127.4 . . ?
C8 C12 Fe1 68.5(3) . . ?
C8 C12 H12 126.4 . . ?
C11 C12 Fe1 69.3(3) . . ?
C11 C12 C8 107.3(5) . . ?
C11 C12 H12 126.4 . . ?
O5 C13 O6 122.2(6) . . ?
O5 C13 C14 119.9(5) . . ?
O6 C13 C14 117.8(5) . . ?
C13 C14 Fe2 122.4(4) . . ?
C15 C14 Fe2 69.6(3) . . ?
C15 C14 C13 124.9(6) . . ?
C18 C14 Fe2 70.2(4) . . ?
C18 C14 C13 127.5(6) . . ?
C18 C14 C15 107.5(6) . . ?
Fe2 C15 H15 126.4 . . ?
C14 C15 Fe2 69.1(3) . . ?
C14 C15 H15 126.1 . . ?
C14 C15 C16 107.7(6) . . ?
C16 C15 Fe2 70.0(4) . . ?
C16 C15 H15 126.1 . . ?
Fe2 C16 H16 126.4 . . ?
C15 C16 Fe2 68.9(4) . . ?
C15 C16 H16 126.4 . . ?
C17 C16 Fe2 69.8(4) . . ?
C17 C16 C15 107.1(6) . . ?
C17 C16 H16 126.4 . . ?
Fe2 C17 H17 126.5 . . ?
C16 C17 Fe2 70.1(4) . . ?
C16 C17 H17 125.3 . . ?
C16 C17 C18 109.5(6) . . ?
C18 C17 Fe2 69.7(4) . . ?
C18 C17 H17 125.3 . . ?
Fe2 C18 H18 126.5 . . ?
C14 C18 Fe2 69.1(3) . . ?
C14 C18 H18 125.9 . . ?
C17 C18 Fe2 70.0(4) . . ?
C17 C18 C14 108.2(6) . . ?
C17 C18 H18 125.9 . . ?
O7A C19 H19A 112.6 . . ?
O7A C19 H19B 112.6 . . ?
O7A C19 C20 96(3) . . ?
H19A C19 H19B 110.1 . . ?
C20 C19 H19A 112.6 . . ?
C20 C19 H19B 112.6 . . ?
O7 C19A H19C 106.4 . . ?
O7 C19A H19D 106.4 . . ?
H19C C19A H19D 106.5 . . ?
C20A C19A O7 124(2) . . ?
C20A C19A H19C 106.4 . . ?
C20A C19A H19D 106.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
H9A O9 H9B 109.5 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_151017b
_database_code_depnum_ccdc_archive 'CCDC 1469581'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C80 H80 Dy4 Fe6 O32), 0.5(H4 O2)'
_chemical_formula_sum            'C40 H42 Dy2 Fe3 O17'
_chemical_formula_weight         1287.28
_chemical_melting_point          ?
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'
Dy Dy -0.1892 4.4098 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.2407(9)
_cell_length_b                   10.3184(8)
_cell_length_c                   17.3146(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.8090(10)
_cell_angle_gamma                90
_cell_volume                     2008.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2522
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.298
_shelx_estimated_absorpt_T_max   0.596
_shelx_estimated_absorpt_T_min   0.379
_exptl_absorpt_coefficient_mu    4.812
_exptl_absorpt_correction_T_max  0.5961
_exptl_absorpt_correction_T_min  0.3794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.1223
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12349
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.509
_diffrn_reflns_theta_min         2.174
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3027
_reflns_number_total             4963
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.062
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4963
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.279
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+3.1612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1489
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C19A-C20A = C19-C20
 1.55 with sigma of 0.02
 O7-H7B
 0.85 with sigma of 0.01
 O7-H7A
 0.85 with sigma of 0.01
 H9B-H8A
 2.15 with sigma of 0.02
 H8A-O8 = O8-H8B
 0.85 with sigma of 0.001
 C19-H7B
 1.903231 with sigma of 0.02
 Dy1-H7B
 2.967089 with sigma of 0.02
 C19A-H7A
 1.903193 with sigma of 0.02
 Dy1-H7A
 2.877424 with sigma of 0.02
 C19A-O7 \\sim O7-C19
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
O7 \\sim C19 \\sim C19A \\sim C20 \\sim C20A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C19) = Uanis(C19A)
4. Others
 Sof(H7A)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=1-FVAR(1)
 Sof(H7B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 FVAR(1)
 Fixed Sof: H9A(0.5) H9B(0.5)
5.a Free rotating group:
 O9(H9A,H9B)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C19A(H19C,H19D)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.43658(3) 0.46941(5) 0.37897(2) 0.02477(15) Uani 1 1 d D . . . .
Fe1 Fe 0.50722(11) 0.22530(14) 0.09874(7) 0.0277(3) Uani 1 1 d . . . . .
Fe2 Fe 0.5000 0.0000 0.5000 0.0289(5) Uani 1 2 d S T P . .
O1 O 0.2837(5) 0.4888(7) 0.1398(3) 0.0316(16) Uani 1 1 d . . . . .
O2 O 0.2128(5) 0.3926(6) 0.0347(3) 0.0295(15) Uani 1 1 d . . . . .
O3 O 0.3744(6) 0.2872(7) 0.3049(3) 0.0391(17) Uani 1 1 d . . . . .
O4 O 0.5642(6) 0.3403(8) 0.2946(3) 0.0409(18) Uani 1 1 d . . . . .
O5 O 0.5391(6) 0.3546(7) 0.4699(4) 0.0431(18) Uani 1 1 d . . . . .
O6 O 0.6124(6) 0.3203(7) 0.5866(3) 0.0388(17) Uani 1 1 d . . . . .
O7 O 0.4176(6) 0.5750(7) 0.2578(3) 0.0415(17) Uani 1 1 d D U . . .
H7B H 0.38(3) 0.547(15) 0.217(7) 0.062 Uiso 0.301(17) 1 d DR . . A 2
H7A H 0.388(14) 0.533(4) 0.220(3) 0.062 Uiso 0.699(17) 1 d DR . . A 1
O8 O 0.6268(5) 0.5823(7) 0.3827(3) 0.0351(16) Uani 1 1 d D . . . .
H8A H 0.6853 0.5595 0.3546 0.053 Uiso 1 1 d DGR . . . .
H8B H 0.6585 0.5860 0.4308 0.053 Uiso 1 1 d DGR . . . .
C1 C 0.3003(7) 0.4205(9) 0.0788(5) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.4228(8) 0.3867(10) 0.0562(5) 0.029(2) Uani 1 1 d . . . . .
C3 C 0.4527(8) 0.2994(10) -0.0048(5) 0.030(2) Uani 1 1 d . . . . .
H3 H 0.4000 0.2589 -0.0389 0.036 Uiso 1 1 calc R . . . .
C4 C 0.5779(9) 0.2867(11) -0.0031(5) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.6222 0.2376 -0.0374 0.050 Uiso 1 1 calc R . . . .
C5 C 0.6252(8) 0.3600(10) 0.0587(5) 0.036(2) Uani 1 1 d . . . . .
H5 H 0.7053 0.3677 0.0719 0.043 Uiso 1 1 calc R . . . .
C6 C 0.5304(8) 0.4195(9) 0.0968(5) 0.0275(19) Uani 1 1 d . . . . .
H6 H 0.5365 0.4710 0.1407 0.033 Uiso 1 1 calc R . . . .
C7 C 0.4763(8) 0.2727(9) 0.2730(5) 0.031(2) Uani 1 1 d . . . . .
C8 C 0.4872(8) 0.1742(10) 0.2111(5) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.3920(8) 0.1225(10) 0.1662(5) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.3114 0.1390 0.1722 0.038 Uiso 1 1 calc R . . . .
C10 C 0.4441(9) 0.0408(10) 0.1103(5) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.4022 -0.0060 0.0730 0.046 Uiso 1 1 calc R . . . .
C11 C 0.5688(9) 0.0408(10) 0.1196(5) 0.040(2) Uani 1 1 d . . . . .
H11 H 0.6226 -0.0059 0.0903 0.048 Uiso 1 1 calc R . . . .
C12 C 0.5971(8) 0.1244(10) 0.1814(5) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.6731 0.1440 0.1997 0.041 Uiso 1 1 calc R . . . .
C13 C 0.5889(7) 0.2816(9) 0.5187(5) 0.027(2) Uani 1 1 d . . . . .
C14 C 0.6200(7) 0.1480(9) 0.4985(5) 0.028(2) Uani 1 1 d . . . . .
C15 C 0.6131(8) 0.0873(11) 0.4249(5) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.5919 0.1279 0.3788 0.044 Uiso 1 1 calc R . . . .
C16 C 0.6432(9) -0.0421(11) 0.4330(6) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.6452 -0.1027 0.3933 0.052 Uiso 1 1 calc R . . . .
C17 C 0.6704(8) -0.0671(11) 0.5113(7) 0.043(3) Uani 1 1 d . . . . .
H17 H 0.6933 -0.1463 0.5324 0.052 Uiso 1 1 calc R . . . .
C18 C 0.6564(8) 0.0512(10) 0.5520(6) 0.036(2) Uani 1 1 d . . . . .
H18 H 0.6689 0.0632 0.6047 0.043 Uiso 1 1 calc R . . . .
C19 C 0.460(3) 0.7065(18) 0.243(3) 0.069(3) Uani 0.301(17) 1 d D U . A 2
H19A H 0.5096 0.7081 0.1976 0.083 Uiso 0.301(17) 1 calc R . . A 2
H19B H 0.5057 0.7387 0.2868 0.083 Uiso 0.301(17) 1 calc R . . A 2
C19A C 0.4197(17) 0.7112(14) 0.2349(13) 0.069(3) Uani 0.699(17) 1 d D U . A 1
H19C H 0.3603 0.7568 0.2645 0.083 Uiso 0.699(17) 1 calc R . . A 1
H19D H 0.3954 0.7164 0.1810 0.083 Uiso 0.699(17) 1 calc R . . A 1
C20 C 0.345(4) 0.791(5) 0.230(2) 0.078(8) Uani 0.301(17) 1 d D U . A 2
H20A H 0.2843 0.7390 0.2057 0.117 Uiso 0.301(17) 1 calc GR . . A 2
H20B H 0.3639 0.8627 0.1964 0.117 Uiso 0.301(17) 1 calc GR . . A 2
H20C H 0.3180 0.8230 0.2782 0.117 Uiso 0.301(17) 1 calc GR . . A 2
C20A C 0.5381(19) 0.784(2) 0.2443(13) 0.111(6) Uani 0.699(17) 1 d D U . A 1
H20D H 0.5985 0.7409 0.2153 0.167 Uiso 0.699(17) 1 calc GR . . A 1
H20E H 0.5611 0.7860 0.2979 0.167 Uiso 0.699(17) 1 calc GR . . A 1
H20F H 0.5289 0.8713 0.2257 0.167 Uiso 0.699(17) 1 calc GR . . A 1
O9 O 0.7500 0.4833(12) 0.2500 0.055(3) Uani 1 2 d S T P . .
H9A H 0.7037 0.4183 0.2472 0.082 Uiso 0.5 1 d G . . . .
H9B H 0.8088 0.4654 0.2795 0.082 Uiso 0.5 1 d DG . . . .


_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
Dy1 O1 2.501(6) 2 ?
Dy1 O2 2.398(6) 2 ?
Dy1 O3 2.375(6) . ?
Dy1 O4 2.454(7) . ?
Dy1 O5 2.272(7) . ?
Dy1 O6 2.319(7) 3_666 ?
Dy1 O7 2.371(6) . ?
Dy1 O8 2.435(6) . ?
Dy1 C1 2.817(8) 2 ?
Dy1 C7 2.776(10) . ?
Fe1 C2 2.049(9) . ?
Fe1 C3 2.036(8) . ?
Fe1 C4 2.045(10) . ?
Fe1 C5 2.049(9) . ?
Fe1 C6 2.021(9) . ?
Fe1 C8 2.031(8) . ?
Fe1 C9 2.051(9) . ?
Fe1 C10 2.043(11) . ?
Fe1 C11 2.056(10) . ?
Fe1 C12 2.027(9) . ?
Fe2 C14 2.037(9) 3_656 ?
Fe2 C14 2.038(9) . ?
Fe2 C15 2.041(10) . ?
Fe2 C15 2.041(9) 3_656 ?
Fe2 C16 2.044(10) 3_656 ?
Fe2 C16 2.044(10) . ?
Fe2 C17 2.044(9) . ?
Fe2 C17 2.044(9) 3_656 ?
Fe2 C18 2.033(9) 3_656 ?
Fe2 C18 2.033(9) . ?
O1 Dy1 2.501(6) 2 ?
O1 C1 1.285(10) . ?
O2 Dy1 2.398(6) 2 ?
O2 C1 1.269(10) . ?
O3 C7 1.287(11) . ?
O4 C7 1.262(11) . ?
O5 C13 1.257(10) . ?
O6 Dy1 2.319(7) 3_666 ?
O6 C13 1.266(10) . ?
O7 H7B 0.849(10) . ?
O7 H7A 0.851(10) . ?
O7 C19 1.461(14) . ?
O7 C19A 1.461(14) . ?
O8 H8A 0.8558 . ?
O8 H8B 0.9021 . ?
C1 Dy1 2.816(8) 2 ?
C1 C2 1.479(12) . ?
C2 C3 1.432(12) . ?
C2 C6 1.431(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.408(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.484(13) . ?
C8 C9 1.418(12) . ?
C8 C12 1.439(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.416(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.408(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.406(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.465(13) . ?
C14 C15 1.421(12) . ?
C14 C18 1.417(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.409(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.419(14) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.568(19) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C20A 1.536(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
O9 H9A 0.8499 . ?
O9 H9B 0.8499 . ?

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 Dy1 C1 27.2(2) 2 2 ?
O1 Dy1 C7 98.1(2) 2 . ?
O2 Dy1 O1 53.61(18) 2 2 ?
O2 Dy1 O4 127.7(2) 2 . ?
O2 Dy1 O8 139.78(19) 2 . ?
O2 Dy1 C1 26.7(2) 2 2 ?
O2 Dy1 C7 106.9(2) 2 . ?
O3 Dy1 O1 73.1(2) . 2 ?
O3 Dy1 O2 82.6(2) . 2 ?
O3 Dy1 O4 54.5(2) . . ?
O3 Dy1 O8 130.1(2) . . ?
O3 Dy1 C1 74.1(2) . 2 ?
O3 Dy1 C7 27.6(2) . . ?
O4 Dy1 O1 123.5(2) . 2 ?
O4 Dy1 C1 128.3(2) . 2 ?
O4 Dy1 C7 27.0(2) . . ?
O5 Dy1 O1 128.6(2) . 2 ?
O5 Dy1 O2 75.4(2) . 2 ?
O5 Dy1 O3 95.9(3) . . ?
O5 Dy1 O4 80.5(2) . . ?
O5 Dy1 O6 115.5(2) . 3_666 ?
O5 Dy1 O7 153.0(3) . . ?
O5 Dy1 O8 78.1(2) . . ?
O5 Dy1 C1 101.5(3) . 2 ?
O5 Dy1 C7 89.5(3) . . ?
O6 Dy1 O1 73.8(2) 3_666 2 ?
O6 Dy1 O2 88.7(2) 3_666 2 ?
O6 Dy1 O3 144.1(2) 3_666 . ?
O6 Dy1 O4 143.5(2) 3_666 . ?
O6 Dy1 O7 77.2(2) 3_666 . ?
O6 Dy1 O8 76.0(2) 3_666 . ?
O6 Dy1 C1 82.6(3) 3_666 2 ?
O6 Dy1 C7 153.5(2) 3_666 . ?
O7 Dy1 O1 76.8(2) . 2 ?
O7 Dy1 O2 130.4(2) . 2 ?
O7 Dy1 O3 82.2(2) . . ?
O7 Dy1 O4 76.6(2) . . ?
O7 Dy1 O8 82.6(2) . . ?
O7 Dy1 C1 103.8(2) . 2 ?
O7 Dy1 C7 76.4(3) . . ?
O8 Dy1 O1 146.4(2) . 2 ?
O8 Dy1 O4 75.8(2) . . ?
O8 Dy1 C1 155.7(2) . 2 ?
O8 Dy1 C7 102.6(2) . . ?
C7 Dy1 C1 101.7(3) . 2 ?
C2 Fe1 C9 109.4(4) . . ?
C2 Fe1 C11 165.7(4) . . ?
C3 Fe1 C2 41.0(3) . . ?
C3 Fe1 C4 40.5(4) . . ?
C3 Fe1 C5 68.6(4) . . ?
C3 Fe1 C9 120.7(4) . . ?
C3 Fe1 C10 109.6(4) . . ?
C3 Fe1 C11 126.8(4) . . ?
C4 Fe1 C2 67.8(4) . . ?
C4 Fe1 C5 40.2(4) . . ?
C4 Fe1 C9 155.1(4) . . ?
C4 Fe1 C11 107.7(4) . . ?
C5 Fe1 C2 68.0(4) . . ?
C5 Fe1 C9 163.8(4) . . ?
C5 Fe1 C11 118.0(4) . . ?
C6 Fe1 C2 41.2(3) . . ?
C6 Fe1 C3 69.5(4) . . ?
C6 Fe1 C4 68.1(4) . . ?
C6 Fe1 C5 40.3(4) . . ?
C6 Fe1 C8 106.8(4) . . ?
C6 Fe1 C9 127.2(4) . . ?
C6 Fe1 C10 166.1(4) . . ?
C6 Fe1 C11 151.4(4) . . ?
C6 Fe1 C12 117.2(4) . . ?
C8 Fe1 C2 119.9(4) . . ?
C8 Fe1 C3 154.8(4) . . ?
C8 Fe1 C4 162.9(4) . . ?
C8 Fe1 C5 125.5(4) . . ?
C8 Fe1 C9 40.6(3) . . ?
C8 Fe1 C10 67.7(4) . . ?
C8 Fe1 C11 68.4(4) . . ?
C9 Fe1 C11 68.6(4) . . ?
C10 Fe1 C2 129.3(4) . . ?
C10 Fe1 C4 120.9(4) . . ?
C10 Fe1 C5 153.3(4) . . ?
C10 Fe1 C9 40.5(4) . . ?
C10 Fe1 C11 40.2(4) . . ?
C12 Fe1 C2 153.5(4) . . ?
C12 Fe1 C3 162.8(4) . . ?
C12 Fe1 C4 124.9(4) . . ?
C12 Fe1 C5 105.6(4) . . ?
C12 Fe1 C8 41.5(4) . . ?
C12 Fe1 C9 69.2(4) . . ?
C12 Fe1 C10 67.8(4) . . ?
C12 Fe1 C11 40.3(4) . . ?
C14 Fe2 C14 180.0 3_656 . ?
C14 Fe2 C15 139.2(4) 3_656 . ?
C14 Fe2 C15 40.8(4) 3_656 3_656 ?
C14 Fe2 C15 139.2(4) . 3_656 ?
C14 Fe2 C15 40.8(4) . . ?
C14 Fe2 C16 112.0(4) 3_656 . ?
C14 Fe2 C16 112.0(4) . 3_656 ?
C14 Fe2 C16 68.0(4) 3_656 3_656 ?
C14 Fe2 C16 68.0(4) . . ?
C14 Fe2 C17 111.4(4) . 3_656 ?
C14 Fe2 C17 68.6(4) 3_656 3_656 ?
C14 Fe2 C17 111.4(4) 3_656 . ?
C14 Fe2 C17 68.6(4) . . ?
C15 Fe2 C15 180.0(4) 3_656 . ?
C15 Fe2 C16 39.6(4) 3_656 3_656 ?
C15 Fe2 C16 140.4(4) . 3_656 ?
C15 Fe2 C16 140.4(4) 3_656 . ?
C15 Fe2 C16 39.6(4) . . ?
C15 Fe2 C17 112.4(4) 3_656 . ?
C15 Fe2 C17 67.6(4) . . ?
C15 Fe2 C17 67.6(4) 3_656 3_656 ?
C15 Fe2 C17 112.4(4) . 3_656 ?
C16 Fe2 C16 180.0 3_656 . ?
C17 Fe2 C16 40.3(4) . . ?
C17 Fe2 C16 139.7(4) . 3_656 ?
C17 Fe2 C16 40.3(4) 3_656 3_656 ?
C17 Fe2 C16 139.7(4) 3_656 . ?
C17 Fe2 C17 180.0 . 3_656 ?
C18 Fe2 C14 40.7(4) . . ?
C18 Fe2 C14 139.3(4) . 3_656 ?
C18 Fe2 C14 139.3(4) 3_656 . ?
C18 Fe2 C14 40.7(4) 3_656 3_656 ?
C18 Fe2 C15 112.1(4) . 3_656 ?
C18 Fe2 C15 67.9(4) 3_656 3_656 ?
C18 Fe2 C15 112.1(4) 3_656 . ?
C18 Fe2 C15 67.9(4) . . ?
C18 Fe2 C16 112.1(4) 3_656 . ?
C18 Fe2 C16 112.1(4) . 3_656 ?
C18 Fe2 C16 67.9(4) . . ?
C18 Fe2 C16 67.9(4) 3_656 3_656 ?
C18 Fe2 C17 139.3(4) . 3_656 ?
C18 Fe2 C17 40.7(4) 3_656 3_656 ?
C18 Fe2 C17 139.3(4) 3_656 . ?
C18 Fe2 C17 40.7(4) . . ?
C18 Fe2 C18 180.0 3_656 . ?
C1 O1 Dy1 90.2(5) . 2 ?
C1 O2 Dy1 95.4(5) . 2 ?
C7 O3 Dy1 93.8(6) . . ?
C7 O4 Dy1 90.9(6) . . ?
C13 O5 Dy1 174.2(6) . . ?
C13 O6 Dy1 119.1(6) . 3_666 ?
Dy1 O7 H7B 128(2) . . ?
Dy1 O7 H7A 118.5(19) . . ?
C19 O7 Dy1 123.8(19) . . ?
C19 O7 H7B 108.1(19) . . ?
C19A O7 Dy1 132.9(10) . . ?
C19A O7 H7A 107(2) . . ?
Dy1 O8 H8A 122.3 . . ?
Dy1 O8 H8B 112.3 . . ?
H8A O8 H8B 103.9 . . ?
O1 C1 Dy1 62.6(4) . 2 ?
O1 C1 C2 119.5(8) . . ?
O2 C1 Dy1 58.0(4) . 2 ?
O2 C1 O1 119.9(8) . . ?
O2 C1 C2 120.3(8) . . ?
C2 C1 Dy1 176.7(7) . 2 ?
C1 C2 Fe1 121.7(7) . . ?
C3 C2 Fe1 69.0(5) . . ?
C3 C2 C1 124.9(8) . . ?
C6 C2 Fe1 68.3(5) . . ?
C6 C2 C1 126.8(8) . . ?
C6 C2 C3 107.8(8) . . ?
Fe1 C3 H3 124.9 . . ?
C2 C3 Fe1 70.0(5) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 Fe1 70.1(5) . . ?
C4 C3 C2 106.7(8) . . ?
C4 C3 H3 126.7 . . ?
Fe1 C4 H4 126.8 . . ?
C3 C4 Fe1 69.4(5) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 Fe1 70.0(5) . . ?
C5 C4 C3 109.3(9) . . ?
C5 C4 H4 125.3 . . ?
Fe1 C5 H5 127.1 . . ?
C4 C5 Fe1 69.7(6) . . ?
C4 C5 H5 125.9 . . ?
C6 C5 Fe1 68.8(5) . . ?
C6 C5 C4 108.2(8) . . ?
C6 C5 H5 125.9 . . ?
Fe1 C6 H6 124.2 . . ?
C2 C6 Fe1 70.5(5) . . ?
C2 C6 H6 126.0 . . ?
C5 C6 Fe1 70.9(6) . . ?
C5 C6 C2 107.9(8) . . ?
C5 C6 H6 126.0 . . ?
O3 C7 Dy1 58.6(5) . . ?
O3 C7 C8 118.2(8) . . ?
O4 C7 Dy1 62.1(5) . . ?
O4 C7 O3 120.4(9) . . ?
O4 C7 C8 121.4(8) . . ?
C8 C7 Dy1 173.8(6) . . ?
C7 C8 Fe1 121.7(7) . . ?
C9 C8 Fe1 70.4(5) . . ?
C9 C8 C7 125.8(8) . . ?
C9 C8 C12 108.3(8) . . ?
C12 C8 Fe1 69.1(5) . . ?
C12 C8 C7 125.7(8) . . ?
Fe1 C9 H9 126.4 . . ?
C8 C9 Fe1 68.9(5) . . ?
C8 C9 H9 126.8 . . ?
C10 C9 Fe1 69.4(6) . . ?
C10 C9 C8 106.4(8) . . ?
C10 C9 H9 126.8 . . ?
Fe1 C10 H10 126.1 . . ?
C9 C10 Fe1 70.1(6) . . ?
C9 C10 H10 125.0 . . ?
C11 C10 Fe1 70.4(6) . . ?
C11 C10 C9 110.0(8) . . ?
C11 C10 H10 125.0 . . ?
Fe1 C11 H11 127.1 . . ?
C10 C11 Fe1 69.4(6) . . ?
C10 C11 H11 126.2 . . ?
C12 C11 Fe1 68.8(6) . . ?
C12 C11 C10 107.5(9) . . ?
C12 C11 H11 126.2 . . ?
Fe1 C12 H12 125.1 . . ?
C8 C12 Fe1 69.4(5) . . ?
C8 C12 H12 126.1 . . ?
C11 C12 Fe1 70.9(5) . . ?
C11 C12 C8 107.8(8) . . ?
C11 C12 H12 126.1 . . ?
O5 C13 O6 121.3(9) . . ?
O5 C13 C14 120.6(8) . . ?
O6 C13 C14 118.1(8) . . ?
C13 C14 Fe2 122.8(6) . . ?
C15 C14 Fe2 69.7(5) . . ?
C15 C14 C13 128.2(9) . . ?
C18 C14 Fe2 69.5(5) . . ?
C18 C14 C13 125.1(8) . . ?
C18 C14 C15 106.6(9) . . ?
Fe2 C15 H15 126.2 . . ?
C14 C15 Fe2 69.5(5) . . ?
C14 C15 H15 125.5 . . ?
C16 C15 Fe2 70.3(6) . . ?
C16 C15 C14 108.9(9) . . ?
C16 C15 H15 125.5 . . ?
Fe2 C16 H16 126.1 . . ?
C15 C16 Fe2 70.0(6) . . ?
C15 C16 H16 125.6 . . ?
C15 C16 C17 108.8(9) . . ?
C17 C16 Fe2 69.8(5) . . ?
C17 C16 H16 125.6 . . ?
Fe2 C17 H17 126.1 . . ?
C16 C17 Fe2 69.8(6) . . ?
C16 C17 H17 126.4 . . ?
C16 C17 C18 107.2(10) . . ?
C18 C17 Fe2 69.2(5) . . ?
C18 C17 H17 126.4 . . ?
Fe2 C18 H18 125.9 . . ?
C14 C18 Fe2 69.8(5) . . ?
C14 C18 C17 108.4(9) . . ?
C14 C18 H18 125.8 . . ?
C17 C18 Fe2 70.0(5) . . ?
C17 C18 H18 125.8 . . ?
O7 C19 H19A 110.5 . . ?
O7 C19 H19B 110.5 . . ?
O7 C19 C20 106(3) . . ?
H19A C19 H19B 108.7 . . ?
C20 C19 H19A 110.5 . . ?
C20 C19 H19B 110.5 . . ?
O7 C19A H19C 108.0 . . ?
O7 C19A H19D 108.0 . . ?
O7 C19A C20A 117.4(15) . . ?
H19C C19A H19D 107.2 . . ?
C20A C19A H19C 108.0 . . ?
C20A C19A H19D 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
H9A O9 H9B 109.4 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_151017c
_database_code_depnum_ccdc_archive 'CCDC 1469585'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C80 H80 Fe6 O32 Tm4), H2 O'
_chemical_formula_sum            'C40 H42 Fe3 O17 Tm2'
_chemical_formula_weight         1300.14
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.1973(9)
_cell_length_b                   10.2417(8)
_cell_length_c                   17.2793(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.7970(10)
_cell_angle_gamma                90
_cell_volume                     1981.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3497
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.801
_cell_measurement_theta_min      2.312
_shelx_estimated_absorpt_T_max   0.579
_shelx_estimated_absorpt_T_min   0.304
_exptl_absorpt_coefficient_mu    5.583
_exptl_absorpt_correction_T_max  0.5789
_exptl_absorpt_correction_T_min  0.3041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12166
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3441
_reflns_number_total             4864
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.443
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4864
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1442
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O9-H9
 0.85 with sigma of 0.01
 C20A-C19 = C19-C20
 1.55 with sigma of 0.02
 H11A-H10A
 2.15 with sigma of 0.02
 C19-H9
 1.943245 with sigma of 0.02
 Tm1-H9
 2.86461 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O9 \\sim C19 \\sim C20 \\sim C20A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(1)
 Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=FVAR(1)
5.a Free rotating group:
 O11(H11A)
5.b Rotating group:
 O10(H10A,H10B)
5.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C19(H19C,H19D)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9A), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.56441(3) 0.46848(3) 0.62262(2) 0.02144(13) Uani 1 1 d D . . . .
Fe1 Fe 0.49370(9) 0.22524(11) 0.90098(6) 0.0244(2) Uani 1 1 d . . . . .
Fe2 Fe 0.5000 0.0000 0.5000 0.0231(3) Uani 1 2 d S T P . .
O3 O 0.7163(5) 0.4890(6) 0.8596(3) 0.0274(12) Uani 1 1 d . . . . .
O4 O 0.7887(4) 0.3944(5) 0.9639(3) 0.0268(11) Uani 1 1 d . . . . .
O5 O 0.4375(5) 0.3416(6) 0.7065(3) 0.0358(14) Uani 1 1 d . . . . .
O6 O 0.6250(5) 0.2875(6) 0.6945(3) 0.0351(13) Uani 1 1 d . . . . .
O7 O 0.4631(5) 0.3532(6) 0.5353(3) 0.0361(13) Uani 1 1 d . . . . .
O8 O 0.3903(5) 0.3271(5) 0.4174(3) 0.0341(13) Uani 1 1 d . . . . .
O9 O 0.5820(5) 0.5753(6) 0.7413(3) 0.0365(13) Uani 1 1 d D U . . .
H9 H 0.619(7) 0.537(3) 0.7788(19) 0.055 Uiso 1 1 d DR . . . .
O10 O 0.3767(5) 0.5811(6) 0.6173(3) 0.0319(12) Uani 1 1 d . . . . .
H10A H 0.3181 0.5413 0.6464 0.048 Uiso 1 1 d DGR . . . .
H10B H 0.3452 0.5869 0.5676 0.048 Uiso 1 1 d GR . . . .
C1 C 0.7003(6) 0.4234(7) 0.9205(4) 0.0200(14) Uani 1 1 d . . . . .
C2 C 0.5791(6) 0.3861(8) 0.9426(4) 0.0251(15) Uani 1 1 d . . . . .
C3 C 0.5492(7) 0.3000(8) 1.0044(4) 0.0310(17) Uani 1 1 d . . . . .
H3 H 0.6021 0.2601 1.0390 0.037 Uiso 1 1 calc R . . . .
C4 C 0.4234(8) 0.2872(10) 1.0029(5) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.3790 0.2379 1.0374 0.048 Uiso 1 1 calc R . . . .
C5 C 0.3762(7) 0.3605(8) 0.9412(5) 0.0325(18) Uani 1 1 d . . . . .
H5 H 0.2958 0.3679 0.9277 0.039 Uiso 1 1 calc R . . . .
C6 C 0.4707(7) 0.4202(7) 0.9038(5) 0.0270(16) Uani 1 1 d . . . . .
H6 H 0.4641 0.4738 0.8605 0.032 Uiso 1 1 calc R . . . .
C7 C 0.5254(7) 0.2736(8) 0.7263(4) 0.0307(17) Uani 1 1 d . . . . .
C8 C 0.5124(7) 0.1744(7) 0.7887(4) 0.0260(16) Uani 1 1 d . . . . .
C9 C 0.6075(7) 0.1199(8) 0.8333(4) 0.0280(16) Uani 1 1 d . . . . .
H9A H 0.6885 0.1352 0.8262 0.034 Uiso 1 1 calc R . . . .
C10 C 0.5579(7) 0.0386(8) 0.8900(5) 0.0322(18) Uani 1 1 d . . . . .
H10 H 0.6004 -0.0089 0.9271 0.039 Uiso 1 1 calc R . . . .
C11 C 0.4318(7) 0.0414(8) 0.8808(4) 0.0330(19) Uani 1 1 d . . . . .
H11 H 0.3776 -0.0034 0.9112 0.040 Uiso 1 1 calc R . . . .
C12 C 0.4026(7) 0.1236(8) 0.8179(4) 0.0303(17) Uani 1 1 d . . . . .
H12 H 0.3262 0.1416 0.7988 0.036 Uiso 1 1 calc R . . . .
C13 C 0.4135(6) 0.2839(8) 0.4844(4) 0.0251(16) Uani 1 1 d . . . . .
C14 C 0.3789(6) 0.1480(7) 0.5029(5) 0.0270(16) Uani 1 1 d . . . . .
C15 C 0.3870(7) 0.0853(8) 0.5752(5) 0.0325(18) Uani 1 1 d . . . . .
H15 H 0.4093 0.1245 0.6217 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3557(8) -0.0466(9) 0.5652(6) 0.044(2) Uani 1 1 d . . . . .
H16 H 0.3527 -0.1091 0.6042 0.053 Uiso 1 1 calc R . . . .
C17 C 0.3296(7) -0.0679(9) 0.4863(6) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.3071 -0.1469 0.4640 0.052 Uiso 1 1 calc R . . . .
C18 C 0.3440(7) 0.0530(8) 0.4468(5) 0.0324(19) Uani 1 1 d . . . . .
H18 H 0.3327 0.0673 0.3940 0.039 Uiso 1 1 calc R . . . .
C19 C 0.5731(14) 0.7155(14) 0.7596(8) 0.087(3) Uani 1 1 d D U . . .
H19A H 0.6206 0.7623 0.7221 0.104 Uiso 0.652(17) 1 calc R . . A -2
H19B H 0.6108 0.7289 0.8098 0.104 Uiso 0.652(17) 1 calc R . . A -2
H19C H 0.5255 0.7219 0.8059 0.104 Uiso 0.348(17) 1 calc R . . A -1
H19D H 0.5262 0.7546 0.7181 0.104 Uiso 0.348(17) 1 calc R . . A -1
C20 C 0.4548(19) 0.778(2) 0.7613(13) 0.104(5) Uani 0.652(17) 1 d D U . A -2
H20A H 0.3953 0.7183 0.7424 0.157 Uiso 0.652(17) 1 calc GR . . A -2
H20B H 0.4551 0.8548 0.7293 0.157 Uiso 0.652(17) 1 calc GR . . A -2
H20C H 0.4368 0.8026 0.8135 0.157 Uiso 0.652(17) 1 calc GR . . A -2
C20A C 0.680(3) 0.803(4) 0.772(2) 0.088(6) Uani 0.348(17) 1 d D U . A -1
H20D H 0.7426 0.7763 0.7386 0.132 Uiso 0.348(17) 1 calc GR . . A -1
H20E H 0.7063 0.7960 0.8251 0.132 Uiso 0.348(17) 1 calc GR . . A -1
H20F H 0.6576 0.8914 0.7611 0.132 Uiso 0.348(17) 1 calc GR . . A -1
O11 O 0.2500 0.4858(11) 0.7500 0.049(2) Uani 1 2 d S T P . .
H11A H 0.3030 0.4264 0.7496 0.074 Uiso 1 1 d DG . . . .


_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
Tm1 O3 2.479(5) 2_656 ?
Tm1 O4 2.362(5) 2_656 ?
Tm1 O5 2.422(6) . ?
Tm1 O6 2.327(5) . ?
Tm1 O7 2.216(6) . ?
Tm1 O8 2.265(5) 3_666 ?
Tm1 O9 2.331(6) . ?
Tm1 O10 2.398(5) . ?
Tm1 C1 2.787(7) 2_656 ?
Tm1 C7 2.721(8) . ?
Fe1 C2 2.031(8) . ?
Fe1 C3 2.034(8) . ?
Fe1 C4 2.040(8) . ?
Fe1 C5 2.039(8) . ?
Fe1 C6 2.014(8) . ?
Fe1 C8 2.023(7) . ?
Fe1 C9 2.049(7) . ?
Fe1 C10 2.053(8) . ?
Fe1 C11 2.034(8) . ?
Fe1 C12 2.036(8) . ?
Fe2 C14 2.035(7) 3_656 ?
Fe2 C14 2.035(7) . ?
Fe2 C15 2.024(8) . ?
Fe2 C15 2.024(8) 3_656 ?
Fe2 C16 2.040(8) . ?
Fe2 C16 2.040(8) 3_656 ?
Fe2 C17 2.041(8) 3_656 ?
Fe2 C17 2.041(8) . ?
Fe2 C18 2.037(7) . ?
Fe2 C18 2.036(7) 3_656 ?
O3 Tm1 2.479(5) 2_656 ?
O3 C1 1.263(9) . ?
O4 Tm1 2.362(5) 2_656 ?
O4 C1 1.269(8) . ?
O5 C7 1.249(9) . ?
O6 C7 1.259(10) . ?
O7 C13 1.253(9) . ?
O8 Tm1 2.265(5) 3_666 ?
O8 C13 1.264(9) . ?
O9 H9 0.856(10) . ?
O9 C19 1.473(15) . ?
O10 H10A 0.9265 . ?
O10 H10B 0.9257 . ?
C1 Tm1 2.787(7) 2_656 ?
C1 C2 1.465(10) . ?
C2 C3 1.429(10) . ?
C2 C6 1.422(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.490(11) . ?
C8 C9 1.420(10) . ?
C8 C12 1.433(10) . ?
C9 H9A 0.9300 . ?
C9 C10 1.406(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.419(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.410(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.481(11) . ?
C14 C15 1.406(11) . ?
C14 C18 1.425(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.406(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.407(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.425(12) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C20 1.473(16) . ?
C19 C20A 1.503(19) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
O11 H11A 0.8499 . ?

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
O3 Tm1 C1 26.96(18) 2_656 2_656 ?
O3 Tm1 C7 98.5(2) 2_656 . ?
O4 Tm1 O3 53.74(16) 2_656 2_656 ?
O4 Tm1 O5 128.7(2) 2_656 . ?
O4 Tm1 O10 138.38(17) 2_656 . ?
O4 Tm1 C1 26.95(18) 2_656 2_656 ?
O4 Tm1 C7 107.5(2) 2_656 . ?
O5 Tm1 O3 124.05(18) . 2_656 ?
O5 Tm1 C1 129.48(19) . 2_656 ?
O5 Tm1 C7 27.3(2) . . ?
O6 Tm1 O3 73.78(19) . 2_656 ?
O6 Tm1 O4 83.19(18) . 2_656 ?
O6 Tm1 O5 54.72(18) . . ?
O6 Tm1 O9 83.3(2) . . ?
O6 Tm1 O10 130.73(19) . . ?
O6 Tm1 C1 74.98(19) . 2_656 ?
O6 Tm1 C7 27.5(2) . . ?
O7 Tm1 O3 128.77(19) . 2_656 ?
O7 Tm1 O4 75.66(19) . 2_656 ?
O7 Tm1 O5 79.8(2) . . ?
O7 Tm1 O6 94.7(2) . . ?
O7 Tm1 O8 113.5(2) . 3_666 ?
O7 Tm1 O9 152.3(2) . . ?
O7 Tm1 O10 77.9(2) . . ?
O7 Tm1 C1 101.9(2) . 2_656 ?
O7 Tm1 C7 88.4(2) . . ?
O8 Tm1 O3 74.6(2) 3_666 2_656 ?
O8 Tm1 O4 86.7(2) 3_666 2_656 ?
O8 Tm1 O5 144.5(2) 3_666 . ?
O8 Tm1 O6 146.6(2) 3_666 . ?
O8 Tm1 O9 79.5(2) 3_666 . ?
O8 Tm1 O10 75.1(2) 3_666 . ?
O8 Tm1 C1 81.7(2) 3_666 2_656 ?
O8 Tm1 C7 156.6(2) 3_666 . ?
O9 Tm1 O3 77.28(19) . 2_656 ?
O9 Tm1 O4 131.02(19) . 2_656 ?
O9 Tm1 O5 76.6(2) . . ?
O9 Tm1 O10 82.61(19) . . ?
O9 Tm1 C1 104.1(2) . 2_656 ?
O9 Tm1 C7 77.1(2) . . ?
O10 Tm1 O3 146.10(18) . 2_656 ?
O10 Tm1 O5 76.10(19) . . ?
O10 Tm1 C1 154.28(19) . 2_656 ?
O10 Tm1 C7 103.2(2) . . ?
C7 Tm1 C1 102.5(2) . 2_656 ?
C2 Fe1 C3 41.2(3) . . ?
C2 Fe1 C4 68.2(3) . . ?
C2 Fe1 C5 68.4(3) . . ?
C2 Fe1 C9 109.6(3) . . ?
C2 Fe1 C10 128.6(3) . . ?
C2 Fe1 C11 165.6(3) . . ?
C2 Fe1 C12 153.2(3) . . ?
C3 Fe1 C4 40.6(3) . . ?
C3 Fe1 C5 68.6(3) . . ?
C3 Fe1 C9 121.0(3) . . ?
C3 Fe1 C10 109.2(3) . . ?
C3 Fe1 C11 126.7(3) . . ?
C3 Fe1 C12 163.0(3) . . ?
C4 Fe1 C9 155.1(3) . . ?
C4 Fe1 C10 120.6(4) . . ?
C5 Fe1 C4 40.2(3) . . ?
C5 Fe1 C9 164.1(3) . . ?
C5 Fe1 C10 153.2(3) . . ?
C6 Fe1 C2 41.2(3) . . ?
C6 Fe1 C3 69.1(3) . . ?
C6 Fe1 C4 67.6(4) . . ?
C6 Fe1 C5 40.1(3) . . ?
C6 Fe1 C8 107.1(3) . . ?
C6 Fe1 C9 128.1(3) . . ?
C6 Fe1 C10 166.1(3) . . ?
C6 Fe1 C11 151.4(3) . . ?
C6 Fe1 C12 117.4(3) . . ?
C8 Fe1 C2 119.6(3) . . ?
C8 Fe1 C3 154.9(3) . . ?
C8 Fe1 C4 162.6(3) . . ?
C8 Fe1 C5 125.3(3) . . ?
C8 Fe1 C9 40.8(3) . . ?
C8 Fe1 C10 68.3(3) . . ?
C8 Fe1 C11 68.7(3) . . ?
C8 Fe1 C12 41.3(3) . . ?
C9 Fe1 C10 40.1(3) . . ?
C11 Fe1 C4 107.5(4) . . ?
C11 Fe1 C5 117.9(3) . . ?
C11 Fe1 C9 68.1(3) . . ?
C11 Fe1 C10 40.6(3) . . ?
C11 Fe1 C12 40.5(3) . . ?
C12 Fe1 C4 124.9(3) . . ?
C12 Fe1 C5 105.6(3) . . ?
C12 Fe1 C9 68.8(3) . . ?
C12 Fe1 C10 68.4(3) . . ?
C14 Fe2 C14 180.0 . 3_656 ?
C14 Fe2 C16 111.9(3) 3_656 . ?
C14 Fe2 C16 111.9(3) . 3_656 ?
C14 Fe2 C16 68.1(3) 3_656 3_656 ?
C14 Fe2 C16 68.1(3) . . ?
C14 Fe2 C17 68.6(3) 3_656 3_656 ?
C14 Fe2 C17 68.6(3) . . ?
C14 Fe2 C17 111.4(3) 3_656 . ?
C14 Fe2 C17 111.4(3) . 3_656 ?
C14 Fe2 C18 41.0(3) 3_656 3_656 ?
C14 Fe2 C18 41.0(3) . . ?
C14 Fe2 C18 139.0(3) . 3_656 ?
C14 Fe2 C18 139.0(3) 3_656 . ?
C15 Fe2 C14 139.5(3) . 3_656 ?
C15 Fe2 C14 40.5(3) . . ?
C15 Fe2 C14 40.5(3) 3_656 3_656 ?
C15 Fe2 C14 139.5(3) 3_656 . ?
C15 Fe2 C15 180.0 . 3_656 ?
C15 Fe2 C16 40.5(3) 3_656 3_656 ?
C15 Fe2 C16 139.5(3) . 3_656 ?
C15 Fe2 C16 40.5(3) . . ?
C15 Fe2 C16 139.5(3) 3_656 . ?
C15 Fe2 C17 68.3(4) . . ?
C15 Fe2 C17 111.7(4) . 3_656 ?
C15 Fe2 C17 111.7(4) 3_656 . ?
C15 Fe2 C17 68.3(4) 3_656 3_656 ?
C15 Fe2 C18 111.4(3) 3_656 . ?
C15 Fe2 C18 111.4(3) . 3_656 ?
C15 Fe2 C18 68.6(3) . . ?
C15 Fe2 C18 68.6(3) 3_656 3_656 ?
C16 Fe2 C16 180.0 3_656 . ?
C16 Fe2 C17 40.3(4) . . ?
C16 Fe2 C17 139.7(4) 3_656 . ?
C16 Fe2 C17 40.3(4) 3_656 3_656 ?
C16 Fe2 C17 139.7(4) . 3_656 ?
C17 Fe2 C17 180.0 3_656 . ?
C18 Fe2 C16 111.7(4) 3_656 . ?
C18 Fe2 C16 68.3(4) 3_656 3_656 ?
C18 Fe2 C16 111.7(4) . 3_656 ?
C18 Fe2 C16 68.3(4) . . ?
C18 Fe2 C17 40.9(3) 3_656 3_656 ?
C18 Fe2 C17 139.1(3) . 3_656 ?
C18 Fe2 C17 40.9(3) . . ?
C18 Fe2 C17 139.1(3) 3_656 . ?
C18 Fe2 C18 180.0 3_656 . ?
C1 O3 Tm1 90.2(4) . 2_656 ?
C1 O4 Tm1 95.5(4) . 2_656 ?
C7 O5 Tm1 89.8(5) . . ?
C7 O6 Tm1 94.0(5) . . ?
C13 O7 Tm1 175.5(5) . . ?
C13 O8 Tm1 124.0(5) . 3_666 ?
Tm1 O9 H9 118.9(17) . . ?
C19 O9 Tm1 129.8(6) . . ?
C19 O9 H9 108.6(19) . . ?
Tm1 O10 H10A 113.3 . . ?
Tm1 O10 H10B 112.9 . . ?
H10A O10 H10B 105.5 . . ?
O3 C1 Tm1 62.8(4) . 2_656 ?
O3 C1 O4 119.8(6) . . ?
O3 C1 C2 119.9(6) . . ?
O4 C1 Tm1 57.5(3) . 2_656 ?
O4 C1 C2 120.2(7) . . ?
C2 C1 Tm1 174.4(5) . 2_656 ?
C1 C2 Fe1 123.5(5) . . ?
C3 C2 Fe1 69.5(4) . . ?
C3 C2 C1 125.7(7) . . ?
C6 C2 Fe1 68.8(4) . . ?
C6 C2 C1 126.9(7) . . ?
C6 C2 C3 107.2(7) . . ?
Fe1 C3 H3 125.7 . . ?
C2 C3 Fe1 69.3(4) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 Fe1 69.9(5) . . ?
C4 C3 C2 106.7(7) . . ?
C4 C3 H3 126.7 . . ?
Fe1 C4 H4 126.9 . . ?
C3 C4 Fe1 69.4(5) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 Fe1 69.9(5) . . ?
C5 C4 C3 109.2(7) . . ?
C5 C4 H4 125.4 . . ?
Fe1 C5 H5 126.6 . . ?
C4 C5 Fe1 69.9(5) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 Fe1 69.0(4) . . ?
C6 C5 C4 108.0(7) . . ?
C6 C5 H5 126.0 . . ?
Fe1 C6 H6 125.0 . . ?
C2 C6 Fe1 70.0(4) . . ?
C2 C6 H6 125.6 . . ?
C5 C6 Fe1 70.9(5) . . ?
C5 C6 C2 108.8(7) . . ?
C5 C6 H6 125.6 . . ?
O5 C7 Tm1 62.9(4) . . ?
O5 C7 O6 121.1(8) . . ?
O5 C7 C8 119.6(7) . . ?
O6 C7 Tm1 58.5(4) . . ?
O6 C7 C8 119.3(7) . . ?
C8 C7 Tm1 174.1(5) . . ?
C7 C8 Fe1 122.0(5) . . ?
C9 C8 Fe1 70.6(4) . . ?
C9 C8 C7 125.5(7) . . ?
C9 C8 C12 107.9(7) . . ?
C12 C8 Fe1 69.8(4) . . ?
C12 C8 C7 126.5(7) . . ?
Fe1 C9 H9A 126.9 . . ?
C8 C9 Fe1 68.6(4) . . ?
C8 C9 H9A 126.0 . . ?
C10 C9 Fe1 70.1(4) . . ?
C10 C9 C8 108.1(7) . . ?
C10 C9 H9A 126.0 . . ?
Fe1 C10 H10 126.8 . . ?
C9 C10 Fe1 69.8(4) . . ?
C9 C10 H10 125.9 . . ?
C9 C10 C11 108.2(7) . . ?
C11 C10 Fe1 69.0(5) . . ?
C11 C10 H10 125.9 . . ?
Fe1 C11 H11 125.7 . . ?
C10 C11 Fe1 70.4(5) . . ?
C10 C11 H11 125.7 . . ?
C12 C11 Fe1 69.8(4) . . ?
C12 C11 C10 108.6(7) . . ?
C12 C11 H11 125.7 . . ?
Fe1 C12 H12 126.7 . . ?
C8 C12 Fe1 68.8(4) . . ?
C8 C12 H12 126.4 . . ?
C11 C12 Fe1 69.7(4) . . ?
C11 C12 C8 107.3(7) . . ?
C11 C12 H12 126.4 . . ?
O7 C13 O8 121.9(7) . . ?
O7 C13 C14 119.7(7) . . ?
O8 C13 C14 118.4(7) . . ?
C13 C14 Fe2 121.2(5) . . ?
C15 C14 Fe2 69.3(4) . . ?
C15 C14 C13 127.4(7) . . ?
C15 C14 C18 107.9(7) . . ?
C18 C14 Fe2 69.6(4) . . ?
C18 C14 C13 124.4(7) . . ?
Fe2 C15 H15 125.3 . . ?
C14 C15 Fe2 70.1(4) . . ?
C14 C15 H15 125.8 . . ?
C16 C15 Fe2 70.4(5) . . ?
C16 C15 C14 108.5(8) . . ?
C16 C15 H15 125.8 . . ?
Fe2 C16 H16 126.7 . . ?
C15 C16 Fe2 69.2(5) . . ?
C15 C16 H16 125.8 . . ?
C15 C16 C17 108.4(8) . . ?
C17 C16 Fe2 69.9(5) . . ?
C17 C16 H16 125.8 . . ?
Fe2 C17 H17 126.3 . . ?
C16 C17 Fe2 69.8(5) . . ?
C16 C17 H17 126.1 . . ?
C16 C17 C18 107.9(8) . . ?
C18 C17 Fe2 69.4(5) . . ?
C18 C17 H17 126.1 . . ?
Fe2 C18 H18 126.1 . . ?
C14 C18 Fe2 69.4(4) . . ?
C14 C18 H18 126.3 . . ?
C17 C18 Fe2 69.7(4) . . ?
C17 C18 C14 107.3(8) . . ?
C17 C18 H18 126.3 . . ?
O9 C19 H19A 107.4 . . ?
O9 C19 H19B 107.4 . . ?
O9 C19 H19C 106.4 . . ?
O9 C19 H19D 106.4 . . ?
O9 C19 C20 119.6(15) . . ?
O9 C19 C20A 123.7(19) . . ?
H19A C19 H19B 107.0 . . ?
H19C C19 H19D 106.5 . . ?
C20 C19 H19A 107.4 . . ?
C20 C19 H19B 107.4 . . ?
C20A C19 H19C 106.4 . . ?
C20A C19 H19D 106.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_170316h
_database_code_depnum_ccdc_archive 'CCDC 1568762'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C80 H80 Fe6 O32 Yb4), H2 O'
_chemical_formula_sum            'C40 H42 Fe3 O17 Yb2'
_chemical_formula_weight         1308.36
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   11.2469(11)
_cell_length_b                   10.2870(9)
_cell_length_c                   20.5641(18)
_cell_angle_alpha                90
_cell_angle_beta                 122.250(4)
_cell_angle_gamma                90
_cell_volume                     2012.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3995
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.252
_cell_measurement_theta_min      2.919
_shelx_estimated_absorpt_T_max   0.657
_shelx_estimated_absorpt_T_min   0.162
_exptl_absorpt_coefficient_mu    5.736
_exptl_absorpt_correction_T_max  0.6568
_exptl_absorpt_correction_T_min  0.1616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12495
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.377
_diffrn_reflns_theta_min         2.300
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3640
_reflns_number_total             4947
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.339
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      0.810
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1301
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C20A-C19 = C19-C20
 1.55 with sigma of 0.02
 O7-H7
 0.85 with sigma of 0.01
 C19-H7
 1.943142 with sigma of 0.02
 Yb1-H7
 2.857807 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim C19 \\sim C20 \\sim C20A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(H19C)=Sof(H19D)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
5.a Free rotating group:
 O9(H9A)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C19(H19C,H19D), C19(H19A,H19B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.05838(3) 0.53150(3) 0.62310(2) 0.02590(11) Uani 1 1 d D . . . .
Fe1 Fe 0.40682(10) 0.77473(10) 0.90085(6) 0.0293(2) Uani 1 1 d . . . . .
Fe2 Fe 0.0000 1.0000 0.5000 0.0271(3) Uani 1 2 d S T P . .
O1 O 0.1733(5) 0.6045(5) 0.9635(3) 0.0336(11) Uani 1 1 d . . . . .
O2 O 0.1400(5) 0.5122(5) 0.8583(3) 0.0334(11) Uani 1 1 d . . . . .
O3 O 0.2689(5) 0.6567(6) 0.7061(3) 0.0427(13) Uani 1 1 d . . . . .
O4 O 0.0695(5) 0.7121(5) 0.6949(3) 0.0390(12) Uani 1 1 d . . . . .
O5 O 0.0735(6) 0.6474(5) 0.5369(3) 0.0396(12) Uani 1 1 d . . . . .
O6 O 0.0307(5) 0.6715(5) 0.4194(3) 0.0367(11) Uani 1 1 d . . . . .
O7 O 0.1599(6) 0.4250(6) 0.7404(3) 0.0419(13) Uani 1 1 d D U . . .
H7 H 0.161(9) 0.461(3) 0.7783(18) 0.063 Uiso 1 1 d DR . . . .
O8 O 0.2396(5) 0.4202(5) 0.6175(3) 0.0382(12) Uani 1 1 d . . . . .
H8A H 0.3274 0.4503 0.6530 0.057 Uiso 1 1 d GR . . . .
H8B H 0.2301 0.4287 0.5708 0.057 Uiso 1 1 d GR . . . .
C1 C 0.2193(7) 0.5753(7) 0.9198(4) 0.0287(14) Uani 1 1 d . . . . .
C2 C 0.3610(7) 0.6140(7) 0.9421(4) 0.0295(14) Uani 1 1 d . . . . .
C3 C 0.4549(8) 0.6982(8) 1.0042(4) 0.0358(16) Uani 1 1 d . . . . .
H3 H 0.4372 0.7362 1.0393 0.043 Uiso 1 1 calc R . . . .
C4 C 0.5788(8) 0.7138(8) 1.0032(5) 0.0410(18) Uani 1 1 d . . . . .
H4 H 0.6565 0.7637 1.0373 0.049 Uiso 1 1 calc R . . . .
C5 C 0.5634(7) 0.6389(8) 0.9406(5) 0.0370(17) Uani 1 1 d . . . . .
H5 H 0.6299 0.6321 0.9270 0.044 Uiso 1 1 calc R . . . .
C6 C 0.4317(7) 0.5776(7) 0.9029(4) 0.0336(15) Uani 1 1 d . . . . .
H6 H 0.3960 0.5232 0.8603 0.040 Uiso 1 1 calc R . . . .
C7 C 0.2011(8) 0.7258(7) 0.7270(4) 0.0346(15) Uani 1 1 d . . . . .
C8 C 0.2770(7) 0.8261(7) 0.7891(4) 0.0307(14) Uani 1 1 d . . . . .
C9 C 0.2247(7) 0.8791(7) 0.8337(4) 0.0332(15) Uani 1 1 d . . . . .
H9 H 0.1376 0.8629 0.8272 0.040 Uiso 1 1 calc R . . . .
C10 C 0.3332(9) 0.9615(7) 0.8901(5) 0.0384(17) Uani 1 1 d . . . . .
H10 H 0.3283 1.0094 0.9270 0.046 Uiso 1 1 calc R . . . .
C11 C 0.4491(8) 0.9588(7) 0.8810(4) 0.0393(18) Uani 1 1 d . . . . .
H11 H 0.5329 1.0042 0.9107 0.047 Uiso 1 1 calc R . . . .
C12 C 0.4154(8) 0.8744(7) 0.8184(4) 0.0355(16) Uani 1 1 d . . . . .
H12 H 0.4730 0.8546 0.8000 0.043 Uiso 1 1 calc R . . . .
C13 C 0.0724(6) 0.7149(6) 0.4854(4) 0.0277(14) Uani 1 1 d . . . . .
C14 C 0.1201(7) 0.8523(7) 0.5021(4) 0.0301(15) Uani 1 1 d . . . . .
C15 C 0.1885(7) 0.9144(8) 0.5748(4) 0.0372(16) Uani 1 1 d . . . . .
H15 H 0.2153 0.8749 0.6214 0.045 Uiso 1 1 calc R . . . .
C16 C 0.2089(8) 1.0459(8) 0.5647(6) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.2499 1.1084 0.6032 0.055 Uiso 1 1 calc R . . . .
C17 C 0.1561(8) 1.0670(8) 0.4854(6) 0.044(2) Uani 1 1 d . . . . .
H17 H 0.1566 1.1453 0.4629 0.053 Uiso 1 1 calc R . . . .
C18 C 0.1023(8) 0.9459(7) 0.4467(5) 0.0359(17) Uani 1 1 d . . . . .
H18 H 0.0626 0.9309 0.3945 0.043 Uiso 1 1 calc R . . . .
C19 C 0.1878(15) 0.2836(13) 0.7584(7) 0.098(4) Uani 1 1 d D U . . .
H19C H 0.2823 0.2753 0.8032 0.117 Uiso 0.399(18) 1 calc R . . A -1
H19D H 0.1876 0.2427 0.7159 0.117 Uiso 0.399(18) 1 calc R . . A -1
H19A H 0.1100 0.2349 0.7174 0.117 Uiso 0.601(18) 1 calc R . . A -2
H19B H 0.1894 0.2663 0.8053 0.117 Uiso 0.601(18) 1 calc R . . A -2
C20 C 0.092(3) 0.206(3) 0.7736(19) 0.112(8) Uani 0.399(18) 1 d D U . A -1
H20A H 0.0782 0.2510 0.8099 0.168 Uiso 0.399(18) 1 calc GR . . A -1
H20B H 0.1335 0.1223 0.7942 0.168 Uiso 0.399(18) 1 calc GR . . A -1
H20C H 0.0029 0.1939 0.7265 0.168 Uiso 0.399(18) 1 calc GR . . A -1
C20A C 0.322(2) 0.233(2) 0.7685(13) 0.102(6) Uani 0.601(18) 1 d D U . A -2
H20D H 0.3591 0.2955 0.7491 0.153 Uiso 0.601(18) 1 calc GR . . A -2
H20E H 0.3040 0.1527 0.7408 0.153 Uiso 0.601(18) 1 calc GR . . A -2
H20F H 0.3898 0.2179 0.8222 0.153 Uiso 0.601(18) 1 calc GR . . A -2
O9 O 0.5000 0.5136(10) 0.7500 0.057(2) Uani 1 2 d S T P . .
H9A H 0.4545 0.5798 0.7498 0.085 Uiso 1 1 d G . . . .


_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
Yb1 O1 2.361(5) 2_556 ?
Yb1 O2 2.464(5) 2_556 ?
Yb1 O3 2.422(5) . ?
Yb1 O4 2.335(5) . ?
Yb1 O5 2.217(5) . ?
Yb1 O6 2.279(5) 3_566 ?
Yb1 O7 2.320(5) . ?
Yb1 O8 2.393(5) . ?
Yb1 C1 2.792(7) 2_556 ?
Yb1 C7 2.734(8) . ?
Yb1 C13 3.173(7) 3_566 ?
Fe1 C2 2.045(7) . ?
Fe1 C3 2.051(7) . ?
Fe1 C4 2.055(8) . ?
Fe1 C5 2.046(7) . ?
Fe1 C6 2.045(8) . ?
Fe1 C8 2.028(7) . ?
Fe1 C9 2.058(7) . ?
Fe1 C10 2.057(7) . ?
Fe1 C11 2.046(8) . ?
Fe1 C12 2.028(7) . ?
Fe2 C14 2.019(7) 3_576 ?
Fe2 C14 2.019(7) . ?
Fe2 C15 2.039(7) 3_576 ?
Fe2 C15 2.039(7) . ?
Fe2 C16 2.044(8) . ?
Fe2 C16 2.044(8) 3_576 ?
Fe2 C17 2.052(7) . ?
Fe2 C17 2.052(7) 3_576 ?
Fe2 C18 2.045(7) . ?
Fe2 C18 2.045(7) 3_576 ?
O1 Yb1 2.361(5) 2_556 ?
O1 C1 1.287(8) . ?
O2 Yb1 2.464(5) 2_556 ?
O2 C1 1.270(8) . ?
O3 C7 1.273(9) . ?
O4 C7 1.266(9) . ?
O5 C13 1.261(8) . ?
O6 Yb1 2.279(5) 3_566 ?
O6 C13 1.259(8) . ?
O7 H7 0.855(10) . ?
O7 C19 1.493(14) . ?
O8 H8A 0.9134 . ?
O8 H8B 0.9129 . ?
C1 Yb1 2.792(7) 2_556 ?
C1 C2 1.460(9) . ?
C2 C3 1.435(10) . ?
C2 C6 1.450(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.430(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.503(10) . ?
C8 C9 1.436(10) . ?
C8 C12 1.425(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.430(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.413(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.426(10) . ?
C12 H12 0.9300 . ?
C13 Yb1 3.173(7) 3_566 ?
C13 C14 1.485(9) . ?
C14 C15 1.418(10) . ?
C14 C18 1.422(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.406(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.423(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.427(11) . ?
C18 H18 0.9300 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.504(18) . ?
C19 C20A 1.507(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
O9 H9A 0.8501 . ?

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 Yb1 O2 54.26(16) 2_556 2_556 ?
O1 Yb1 O3 129.28(19) 2_556 . ?
O1 Yb1 O8 137.87(17) 2_556 . ?
O1 Yb1 C1 27.33(18) 2_556 2_556 ?
O1 Yb1 C7 108.0(2) 2_556 . ?
O1 Yb1 C13 79.21(17) 2_556 3_566 ?
O2 Yb1 C1 27.05(18) 2_556 2_556 ?
O2 Yb1 C7 98.1(2) 2_556 . ?
O2 Yb1 C13 85.78(17) 2_556 3_566 ?
O3 Yb1 O2 124.00(18) . 2_556 ?
O3 Yb1 C1 130.16(18) . 2_556 ?
O3 Yb1 C7 27.75(19) . . ?
O3 Yb1 C13 146.37(17) . 3_566 ?
O4 Yb1 O1 83.63(18) . 2_556 ?
O4 Yb1 O2 73.35(18) . 2_556 ?
O4 Yb1 O3 55.16(17) . . ?
O4 Yb1 O8 130.65(18) . . ?
O4 Yb1 C1 75.22(18) . 2_556 ?
O4 Yb1 C7 27.5(2) . . ?
O4 Yb1 C13 158.27(16) . 3_566 ?
O5 Yb1 O1 75.59(18) . 2_556 ?
O5 Yb1 O2 129.02(18) . 2_556 ?
O5 Yb1 O3 79.3(2) . . ?
O5 Yb1 O4 94.41(19) . . ?
O5 Yb1 O6 113.08(19) . 3_566 ?
O5 Yb1 O7 151.7(2) . . ?
O5 Yb1 O8 77.75(19) . . ?
O5 Yb1 C1 102.2(2) . 2_556 ?
O5 Yb1 C7 88.2(2) . . ?
O5 Yb1 C13 94.12(19) . 3_566 ?
O6 Yb1 O1 85.39(18) 3_566 2_556 ?
O6 Yb1 O2 74.71(18) 3_566 2_556 ?
O6 Yb1 O3 145.28(19) 3_566 . ?
O6 Yb1 O4 146.69(18) 3_566 . ?
O6 Yb1 O7 80.7(2) 3_566 . ?
O6 Yb1 O8 75.81(19) 3_566 . ?
O6 Yb1 C1 80.67(19) 3_566 2_556 ?
O6 Yb1 C7 157.5(2) 3_566 . ?
O6 Yb1 C13 18.97(17) 3_566 3_566 ?
O7 Yb1 O1 131.82(18) . 2_556 ?
O7 Yb1 O2 77.56(18) . 2_556 ?
O7 Yb1 O3 76.4(2) . . ?
O7 Yb1 O4 83.53(19) . . ?
O7 Yb1 O8 82.25(18) . . ?
O7 Yb1 C1 104.6(2) . 2_556 ?
O7 Yb1 C7 77.0(2) . . ?
O7 Yb1 C13 98.07(19) . 3_566 ?
O8 Yb1 O2 146.47(17) . 2_556 ?
O8 Yb1 O3 75.57(18) . . ?
O8 Yb1 C1 154.12(19) . 2_556 ?
O8 Yb1 C7 103.1(2) . . ?
O8 Yb1 C13 70.80(17) . 3_566 ?
C1 Yb1 C13 83.46(17) 2_556 3_566 ?
C7 Yb1 C1 102.7(2) . 2_556 ?
C7 Yb1 C13 172.81(19) . 3_566 ?
C2 Fe1 C3 41.0(3) . . ?
C2 Fe1 C4 68.7(3) . . ?
C2 Fe1 C5 68.6(3) . . ?
C2 Fe1 C9 108.6(3) . . ?
C2 Fe1 C10 128.6(3) . . ?
C2 Fe1 C11 165.4(3) . . ?
C3 Fe1 C4 40.3(3) . . ?
C3 Fe1 C9 120.9(3) . . ?
C3 Fe1 C10 109.8(3) . . ?
C4 Fe1 C9 154.5(3) . . ?
C4 Fe1 C10 120.0(3) . . ?
C5 Fe1 C3 68.3(3) . . ?
C5 Fe1 C4 40.8(3) . . ?
C5 Fe1 C9 163.8(3) . . ?
C5 Fe1 C10 153.1(3) . . ?
C5 Fe1 C11 118.0(3) . . ?
C6 Fe1 C2 41.5(3) . . ?
C6 Fe1 C3 68.9(3) . . ?
C6 Fe1 C4 68.4(3) . . ?
C6 Fe1 C5 40.1(3) . . ?
C6 Fe1 C9 127.4(3) . . ?
C6 Fe1 C10 166.3(3) . . ?
C6 Fe1 C11 151.4(3) . . ?
C8 Fe1 C2 119.5(3) . . ?
C8 Fe1 C3 155.1(3) . . ?
C8 Fe1 C4 162.9(3) . . ?
C8 Fe1 C5 125.2(3) . . ?
C8 Fe1 C6 106.8(3) . . ?
C8 Fe1 C9 41.1(3) . . ?
C8 Fe1 C10 68.3(3) . . ?
C8 Fe1 C11 68.7(3) . . ?
C10 Fe1 C9 40.7(3) . . ?
C11 Fe1 C3 127.0(3) . . ?
C11 Fe1 C4 107.2(3) . . ?
C11 Fe1 C9 68.8(3) . . ?
C11 Fe1 C10 40.3(3) . . ?
C12 Fe1 C2 152.9(3) . . ?
C12 Fe1 C3 163.2(3) . . ?
C12 Fe1 C4 124.9(3) . . ?
C12 Fe1 C5 105.3(3) . . ?
C12 Fe1 C6 116.9(3) . . ?
C12 Fe1 C8 41.1(3) . . ?
C12 Fe1 C9 69.5(3) . . ?
C12 Fe1 C10 68.5(3) . . ?
C12 Fe1 C11 41.0(3) . . ?
C14 Fe2 C14 180.0(4) . 3_576 ?
C14 Fe2 C15 139.1(3) 3_576 . ?
C14 Fe2 C15 40.9(3) 3_576 3_576 ?
C14 Fe2 C15 40.9(3) . . ?
C14 Fe2 C15 139.1(3) . 3_576 ?
C14 Fe2 C16 111.3(3) . 3_576 ?
C14 Fe2 C16 111.3(3) 3_576 . ?
C14 Fe2 C16 68.7(3) . . ?
C14 Fe2 C16 68.7(3) 3_576 3_576 ?
C14 Fe2 C17 111.1(3) 3_576 . ?
C14 Fe2 C17 68.9(3) 3_576 3_576 ?
C14 Fe2 C17 68.9(3) . . ?
C14 Fe2 C17 111.1(3) . 3_576 ?
C14 Fe2 C18 41.0(3) 3_576 3_576 ?
C14 Fe2 C18 139.0(3) . 3_576 ?
C14 Fe2 C18 139.0(3) 3_576 . ?
C14 Fe2 C18 41.0(3) . . ?
C15 Fe2 C15 180.0 3_576 . ?
C15 Fe2 C16 40.3(3) . . ?
C15 Fe2 C16 139.7(3) 3_576 . ?
C15 Fe2 C16 40.3(3) 3_576 3_576 ?
C15 Fe2 C16 139.7(3) . 3_576 ?
C15 Fe2 C17 111.8(3) 3_576 . ?
C15 Fe2 C17 68.2(3) 3_576 3_576 ?
C15 Fe2 C17 111.8(3) . 3_576 ?
C15 Fe2 C17 68.2(3) . . ?
C15 Fe2 C18 68.4(3) 3_576 3_576 ?
C15 Fe2 C18 111.6(3) . 3_576 ?
C15 Fe2 C18 111.6(3) 3_576 . ?
C15 Fe2 C18 68.4(3) . . ?
C16 Fe2 C16 180.0 3_576 . ?
C16 Fe2 C17 40.7(4) 3_576 3_576 ?
C16 Fe2 C17 40.7(4) . . ?
C16 Fe2 C17 139.3(4) . 3_576 ?
C16 Fe2 C17 139.3(4) 3_576 . ?
C16 Fe2 C18 111.6(3) . 3_576 ?
C16 Fe2 C18 68.4(3) 3_576 3_576 ?
C16 Fe2 C18 68.4(3) . . ?
C16 Fe2 C18 111.6(3) 3_576 . ?
C17 Fe2 C17 180.0 . 3_576 ?
C18 Fe2 C17 139.2(3) . 3_576 ?
C18 Fe2 C17 139.2(3) 3_576 . ?
C18 Fe2 C17 40.8(3) . . ?
C18 Fe2 C17 40.8(3) 3_576 3_576 ?
C18 Fe2 C18 180.0 . 3_576 ?
C1 O1 Yb1 95.3(4) . 2_556 ?
C1 O2 Yb1 91.0(4) . 2_556 ?
C7 O3 Yb1 89.9(5) . . ?
C7 O4 Yb1 94.1(4) . . ?
C13 O5 Yb1 175.7(5) . . ?
C13 O6 Yb1 125.0(4) . 3_566 ?
Yb1 O7 H7 120.2(17) . . ?
C19 O7 Yb1 129.8(6) . . ?
C19 O7 H7 107.2(18) . . ?
Yb1 O8 H8A 112.6 . . ?
Yb1 O8 H8B 112.4 . . ?
H8A O8 H8B 106.2 . . ?
O1 C1 Yb1 57.4(3) . 2_556 ?
O1 C1 C2 119.7(6) . . ?
O2 C1 Yb1 62.0(3) . 2_556 ?
O2 C1 O1 118.9(6) . . ?
O2 C1 C2 121.4(6) . . ?
C2 C1 Yb1 173.5(5) . 2_556 ?
C1 C2 Fe1 124.4(5) . . ?
C3 C2 Fe1 69.7(4) . . ?
C3 C2 C1 127.2(7) . . ?
C3 C2 C6 106.9(6) . . ?
C6 C2 Fe1 69.2(4) . . ?
C6 C2 C1 125.9(6) . . ?
Fe1 C3 H3 126.5 . . ?
C2 C3 Fe1 69.3(4) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 Fe1 70.0(4) . . ?
C4 C3 C2 108.5(7) . . ?
C4 C3 H3 125.8 . . ?
Fe1 C4 H4 126.5 . . ?
C3 C4 Fe1 69.7(4) . . ?
C3 C4 H4 126.1 . . ?
C3 C4 C5 107.8(7) . . ?
C5 C4 Fe1 69.2(4) . . ?
C5 C4 H4 126.1 . . ?
Fe1 C5 H5 126.2 . . ?
C4 C5 Fe1 69.9(4) . . ?
C4 C5 H5 125.5 . . ?
C6 C5 Fe1 69.9(4) . . ?
C6 C5 C4 108.9(7) . . ?
C6 C5 H5 125.5 . . ?
Fe1 C6 H6 126.3 . . ?
C2 C6 Fe1 69.2(4) . . ?
C2 C6 H6 126.1 . . ?
C5 C6 Fe1 70.0(4) . . ?
C5 C6 C2 107.9(7) . . ?
C5 C6 H6 126.1 . . ?
O3 C7 Yb1 62.3(4) . . ?
O3 C7 C8 119.9(7) . . ?
O4 C7 Yb1 58.4(4) . . ?
O4 C7 O3 120.4(7) . . ?
O4 C7 C8 119.7(6) . . ?
C8 C7 Yb1 174.8(5) . . ?
C7 C8 Fe1 121.5(5) . . ?
C9 C8 Fe1 70.5(4) . . ?
C9 C8 C7 124.2(6) . . ?
C12 C8 Fe1 69.4(4) . . ?
C12 C8 C7 126.6(6) . . ?
C12 C8 C9 109.0(6) . . ?
Fe1 C9 H9 126.7 . . ?
C8 C9 Fe1 68.3(4) . . ?
C8 C9 H9 126.9 . . ?
C10 C9 Fe1 69.6(4) . . ?
C10 C9 C8 106.2(6) . . ?
C10 C9 H9 126.9 . . ?
Fe1 C10 H10 127.0 . . ?
C9 C10 Fe1 69.7(4) . . ?
C9 C10 H10 125.4 . . ?
C11 C10 Fe1 69.4(4) . . ?
C11 C10 C9 109.2(7) . . ?
C11 C10 H10 125.4 . . ?
Fe1 C11 H11 126.6 . . ?
C10 C11 Fe1 70.3(4) . . ?
C10 C11 H11 125.9 . . ?
C10 C11 C12 108.2(6) . . ?
C12 C11 Fe1 68.8(4) . . ?
C12 C11 H11 125.9 . . ?
Fe1 C12 H12 125.6 . . ?
C8 C12 Fe1 69.4(4) . . ?
C8 C12 C11 107.4(6) . . ?
C8 C12 H12 126.3 . . ?
C11 C12 Fe1 70.2(4) . . ?
C11 C12 H12 126.3 . . ?
O5 C13 Yb1 86.8(4) . 3_566 ?
O5 C13 C14 119.4(6) . . ?
O6 C13 Yb1 36.0(3) . 3_566 ?
O6 C13 O5 122.8(6) . . ?
O6 C13 C14 117.9(6) . . ?
C14 C13 Yb1 153.8(5) . 3_566 ?
C13 C14 Fe2 123.8(5) . . ?
C15 C14 Fe2 70.3(4) . . ?
C15 C14 C13 126.7(7) . . ?
C15 C14 C18 107.8(7) . . ?
C18 C14 Fe2 70.5(4) . . ?
C18 C14 C13 125.5(7) . . ?
Fe2 C15 H15 127.0 . . ?
C14 C15 Fe2 68.8(4) . . ?
C14 C15 H15 125.8 . . ?
C16 C15 Fe2 70.1(4) . . ?
C16 C15 C14 108.4(7) . . ?
C16 C15 H15 125.8 . . ?
Fe2 C16 H16 126.1 . . ?
C15 C16 Fe2 69.7(4) . . ?
C15 C16 H16 125.8 . . ?
C15 C16 C17 108.4(7) . . ?
C17 C16 Fe2 70.0(4) . . ?
C17 C16 H16 125.8 . . ?
Fe2 C17 H17 126.6 . . ?
C16 C17 Fe2 69.3(4) . . ?
C16 C17 H17 126.3 . . ?
C16 C17 C18 107.4(7) . . ?
C18 C17 Fe2 69.4(4) . . ?
C18 C17 H17 126.3 . . ?
Fe2 C18 H18 127.1 . . ?
C14 C18 Fe2 68.5(4) . . ?
C14 C18 C17 107.9(7) . . ?
C14 C18 H18 126.0 . . ?
C17 C18 Fe2 69.9(4) . . ?
C17 C18 H18 126.0 . . ?
O7 C19 H19C 107.5 . . ?
O7 C19 H19D 107.5 . . ?
O7 C19 H19A 108.3 . . ?
O7 C19 H19B 108.3 . . ?
O7 C19 C20 119.5(17) . . ?
O7 C19 C20A 115.8(15) . . ?
H19C C19 H19D 107.0 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 H19C 107.5 . . ?
C20 C19 H19D 107.5 . . ?
C20A C19 H19A 108.3 . . ?
C20A C19 H19B 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150904d
_database_code_depnum_ccdc_archive 'CCDC 1469580'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H26 Fe3 O13 Tb2, 0.3(C2 H6 O)'
_chemical_formula_sum            'C36.60 H27.80 Fe3 O13.30 Tb2'
_chemical_formula_weight         1165.78
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3873(12)
_cell_length_b                   10.9087(9)
_cell_length_c                   21.6106(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.7520(10)
_cell_angle_gamma                90
_cell_volume                     3391.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4307
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.659
_cell_measurement_theta_min      2.343
_shelx_estimated_absorpt_T_max   0.496
_shelx_estimated_absorpt_T_min   0.275
_exptl_absorpt_coefficient_mu    5.442
_exptl_absorpt_correction_T_max  0.4956
_exptl_absorpt_correction_T_min  0.2747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2247
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.1214
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20548
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         2.343
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5146
_reflns_number_total             8174
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.714
_refine_diff_density_min         -2.256
_refine_diff_density_rms         0.261
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8174
_refine_ls_number_restraints     960
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+16.5478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1549
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C37-C38
 1.52 with sigma of 0.02
 C37-O14
 1.42 with sigma of 0.02
 O14-C38
 2.42 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim O14: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C38) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Fe3A)=Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=
 Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(Fe3)=Sof(C26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=
 Sof(C30)=Sof(H30)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
 Sof(O14)=Sof(H14)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=FVAR(2)
6.a Rotating group:
 O13(H13A,H13B)
6.b Ternary CH refined with riding coordinates:
 C34(H34)
6.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C27A(H27A), C28(H28), C28A(H28A), C29(H29), C29A(H29A), C30(H30),
 C30A(H30A), C33(H33), C33A(H33A), C34A(H34A), C35(H35), C35A(H35A), C36(H36),
 C36A(H36A)
6.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
6.f Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.88380(3) 0.41684(5) 0.51607(2) 0.02027(13) Uani 1 1 d . U . . .
Tb2 Tb 0.36543(3) 0.64434(5) 0.51637(2) 0.02753(15) Uani 1 1 d . U . . .
Fe1 Fe 0.89168(10) 0.37135(15) 0.27540(6) 0.0278(4) Uani 1 1 d . U . . .
Fe2 Fe 0.81418(10) 0.89330(14) 0.49187(6) 0.0238(3) Uani 1 1 d . U . . .
Fe3 Fe 0.6042(5) 0.4813(8) 0.7107(3) 0.0282(14) Uani 0.53(2) 1 d . U P A 1
Fe3A Fe 0.6094(7) 0.5311(14) 0.7100(4) 0.046(2) Uani 0.47(2) 1 d . U P A 2
O1 O 0.9571(5) 0.3391(6) 0.4320(3) 0.0252(15) Uani 1 1 d . U . . .
O2 O 1.0715(5) 0.4605(7) 0.3992(3) 0.0256(15) Uani 1 1 d . U . . .
O3 O 0.7692(5) 0.4407(7) 0.4308(3) 0.0263(15) Uani 1 1 d . U . . .
O4 O 0.6944(5) 0.2885(7) 0.3857(3) 0.0330(18) Uani 1 1 d . U . . .
O5 O 0.9281(5) 0.5945(6) 0.4696(3) 0.0261(15) Uani 1 1 d . U . . .
O6 O 1.0234(5) 0.7281(7) 0.4293(3) 0.0272(16) Uani 1 1 d . U . . .
O7 O 0.6557(5) 1.1522(8) 0.5215(4) 0.042(2) Uani 1 1 d . U . . .
O8 O 0.7893(5) 1.2417(7) 0.5105(3) 0.0342(17) Uani 1 1 d . U . . .
O9 O 0.7375(5) 0.4539(8) 0.5606(3) 0.0392(19) Uani 1 1 d . U . . .
O10 O 0.6387(6) 0.6008(10) 0.5474(4) 0.061(3) Uani 1 1 d . U . . .
O11 O 0.5395(5) 0.3542(8) 0.5666(4) 0.0397(19) Uani 1 1 d . U . . .
O12 O 0.4376(5) 0.5052(8) 0.5754(3) 0.0387(19) Uani 1 1 d . U . . .
O13 O 0.4962(5) 0.7573(8) 0.5565(4) 0.049(2) Uani 1 1 d . U . . .
H13A H 0.4524 0.7757 0.5876 0.073 Uiso 1 1 d GR . . . .
H13B H 0.5141 0.6774 0.5666 0.073 Uiso 1 1 d GR . . . .
O14 O 0.514(2) 1.017(3) 0.5776(9) 0.042(7) Uani 0.300(11) 1 d D U P B -1
H14 H 0.5372 1.0847 0.5835 0.062 Uiso 0.300(11) 1 calc GR . P B -1
C0AA C 0.8640(7) 0.7760(10) 0.4271(4) 0.0263(19) Uani 1 1 d . U . . .
C1 C 1.0111(7) 0.3810(10) 0.3911(4) 0.0234(19) Uani 1 1 d . U . . .
C2 C 1.0004(7) 0.3239(10) 0.3307(4) 0.0261(19) Uani 1 1 d . U . . .
C3 C 1.0333(7) 0.3684(11) 0.2724(5) 0.032(2) Uani 1 1 d . U . . .
H3 H 1.0725 0.4350 0.2665 0.039 Uiso 1 1 calc R . . . .
C4 C 0.9957(8) 0.2935(12) 0.2260(5) 0.039(2) Uani 1 1 d . U . . .
H4 H 1.0063 0.3026 0.1839 0.047 Uiso 1 1 calc R . . . .
C5 C 0.9414(8) 0.2053(12) 0.2513(5) 0.040(2) Uani 1 1 d . U . . .
H5 H 0.9092 0.1448 0.2295 0.048 Uiso 1 1 calc R . . . .
C6 C 0.9418(8) 0.2210(11) 0.3176(5) 0.036(2) Uani 1 1 d . U . . .
H6 H 0.9102 0.1735 0.3462 0.043 Uiso 1 1 calc R . . . .
C7 C 0.7470(7) 0.3789(10) 0.3815(4) 0.026(2) Uani 1 1 d . U . . .
C8 C 0.7768(7) 0.4239(11) 0.3206(5) 0.029(2) Uani 1 1 d . U . . .
C9 C 0.8319(8) 0.5264(11) 0.3076(5) 0.034(2) Uani 1 1 d . U . . .
H9 H 0.8585 0.5785 0.3369 0.041 Uiso 1 1 calc R . . . .
C10 C 0.8406(8) 0.5379(12) 0.2424(5) 0.042(2) Uani 1 1 d . U . . .
H10 H 0.8721 0.5992 0.2214 0.051 Uiso 1 1 calc R . . . .
C11 C 0.7928(8) 0.4398(12) 0.2161(5) 0.041(2) Uani 1 1 d . U . . .
H11 H 0.7879 0.4242 0.1739 0.049 Uiso 1 1 calc R . . . .
C12 C 0.7527(8) 0.3667(12) 0.2630(5) 0.036(2) Uani 1 1 d . U . . .
H12 H 0.7176 0.2958 0.2574 0.044 Uiso 1 1 calc R . . . .
C13 C 0.9429(7) 0.6951(9) 0.4420(4) 0.0210(18) Uani 1 1 d . U . . .
C37 C 0.5004(15) 0.9997(16) 0.5162(9) 0.047(7) Uani 0.300(11) 1 d D U P B -1
H37A H 0.4425 1.0452 0.5157 0.056 Uiso 0.300(11) 1 calc R . P B -1
H37B H 0.4801 0.9156 0.5215 0.056 Uiso 0.300(11) 1 calc R . P B -1
C38 C 0.502(2) 0.9894(19) 0.4492(10) 0.047(8) Uani 0.300(11) 1 d D U P B -1
H38A H 0.5627 1.0109 0.4347 0.070 Uiso 0.300(11) 1 calc GR . P B -1
H38B H 0.4567 1.0438 0.4313 0.070 Uiso 0.300(11) 1 calc GR . P B -1
H38C H 0.4879 0.9066 0.4373 0.070 Uiso 0.300(11) 1 calc GR . P B -1
C15 C 0.8677(8) 0.8982(10) 0.4062(5) 0.034(2) Uani 1 1 d . U . . .
H15 H 0.9212 0.9402 0.3952 0.041 Uiso 1 1 calc R . . . .
C16 C 0.7767(8) 0.9461(12) 0.4047(5) 0.039(2) Uani 1 1 d . U . . .
H16 H 0.7595 1.0245 0.3921 0.047 Uiso 1 1 calc R . . . .
C17 C 0.7682(7) 0.7477(11) 0.4408(5) 0.033(2) Uani 1 1 d . U . . .
H17 H 0.7453 0.6744 0.4564 0.040 Uiso 1 1 calc R . . . .
C18 C 0.7168(8) 0.8536(12) 0.4257(5) 0.042(2) Uani 1 1 d . U . . .
H18 H 0.6527 0.8612 0.4291 0.050 Uiso 1 1 calc R . . . .
C19 C 0.7430(7) 1.1480(10) 0.5261(5) 0.027(2) Uani 1 1 d . U . . .
C20 C 0.7890(7) 1.0379(10) 0.5476(4) 0.0250(19) Uani 1 1 d . U . . .
C21 C 0.7474(7) 0.9283(10) 0.5709(5) 0.030(2) Uani 1 1 d . U . . .
H21 H 0.6842 0.9157 0.5769 0.036 Uiso 1 1 calc R . . . .
C22 C 0.8187(7) 0.8430(11) 0.5831(4) 0.031(2) Uani 1 1 d . U . . .
H22 H 0.8107 0.7650 0.5995 0.037 Uiso 1 1 calc R . . . .
C23 C 0.9038(8) 0.8951(10) 0.5664(4) 0.030(2) Uani 1 1 d . U . . .
H23 H 0.9614 0.8569 0.5690 0.036 Uiso 1 1 calc R . . . .
C24 C 0.8869(7) 1.0173(10) 0.5448(5) 0.029(2) Uani 1 1 d . U . . .
H24 H 0.9314 1.0728 0.5314 0.035 Uiso 1 1 calc R . . . .
C25 C 0.6921(6) 0.5469(11) 0.5824(5) 0.029(2) Uani 1 1 d . U . . .
C26 C 0.7001(18) 0.545(2) 0.6514(12) 0.031(4) Uani 0.53(2) 1 d . U P A 1
C26A C 0.695(2) 0.591(3) 0.6448(15) 0.044(4) Uani 0.47(2) 1 d . U P A 2
C27 C 0.7408(14) 0.458(3) 0.6894(9) 0.032(4) Uani 0.53(2) 1 d . U P A 1
H27 H 0.7690 0.3863 0.6758 0.038 Uiso 0.53(2) 1 calc R . P A 1
C27A C 0.747(2) 0.538(4) 0.6924(12) 0.050(5) Uani 0.47(2) 1 d . U P A 2
H27A H 0.7874 0.4727 0.6877 0.060 Uiso 0.47(2) 1 calc R . P A 2
C28 C 0.7332(15) 0.493(3) 0.7500(10) 0.041(4) Uani 0.53(2) 1 d . U P A 1
H28 H 0.7529 0.4490 0.7846 0.049 Uiso 0.53(2) 1 calc R . P A 1
C28A C 0.729(2) 0.597(4) 0.7483(14) 0.054(5) Uani 0.47(2) 1 d . U P A 2
H28A H 0.7521 0.5771 0.7875 0.065 Uiso 0.47(2) 1 calc R . P A 2
C29 C 0.6876(18) 0.615(3) 0.7499(12) 0.045(4) Uani 0.53(2) 1 d . U P A 1
H29 H 0.6757 0.6618 0.7847 0.054 Uiso 0.53(2) 1 calc R . P A 1
C29A C 0.668(2) 0.695(4) 0.7307(14) 0.055(5) Uani 0.47(2) 1 d . U P A 2
H29A H 0.6465 0.7551 0.7578 0.067 Uiso 0.47(2) 1 calc R . P A 2
C30 C 0.6659(17) 0.646(3) 0.6907(11) 0.040(4) Uani 0.53(2) 1 d . U P A 1
H30 H 0.6357 0.7171 0.6775 0.048 Uiso 0.53(2) 1 calc R . P A 1
C30A C 0.644(2) 0.690(3) 0.6689(13) 0.046(4) Uani 0.47(2) 1 d . U P A 2
H30A H 0.6032 0.7416 0.6474 0.055 Uiso 0.47(2) 1 calc R . P A 2
C31 C 0.4900(6) 0.4266(11) 0.5978(5) 0.029(2) Uani 1 1 d . U . . .
C32 C 0.495(2) 0.414(4) 0.6626(15) 0.029(3) Uani 0.53(2) 1 d . U P A 1
C32A C 0.504(3) 0.432(5) 0.6702(18) 0.042(4) Uani 0.47(2) 1 d . U P A 2
C33 C 0.5385(17) 0.320(3) 0.6950(11) 0.032(4) Uani 0.53(2) 1 d . U P A 1
H33 H 0.5626 0.2481 0.6781 0.039 Uiso 0.53(2) 1 calc R . P A 1
C33A C 0.567(2) 0.349(4) 0.7035(14) 0.049(5) Uani 0.47(2) 1 d . U P A 2
H33A H 0.5981 0.2812 0.6885 0.059 Uiso 0.47(2) 1 calc R . P A 2
C34 C 0.5387(16) 0.352(3) 0.7592(10) 0.034(4) Uani 0.53(2) 1 d . U P A 1
H34 H 0.5681 0.3035 0.7921 0.041 Uiso 0.53(2) 1 calc R . P A 1
C34A C 0.567(2) 0.402(4) 0.7692(14) 0.056(5) Uani 0.47(2) 1 d . U P A 2
H34A H 0.6025 0.3749 0.8028 0.067 Uiso 0.47(2) 1 calc R . P A 2
C35 C 0.493(2) 0.454(3) 0.7686(13) 0.039(4) Uani 0.53(2) 1 d . U P A 1
H35 H 0.4828 0.4933 0.8061 0.047 Uiso 0.53(2) 1 calc R . P A 1
C35A C 0.500(3) 0.502(4) 0.7680(16) 0.051(5) Uani 0.47(2) 1 d . U P A 2
H35A H 0.4798 0.5418 0.8033 0.061 Uiso 0.47(2) 1 calc R . P A 2
C36 C 0.4613(19) 0.494(3) 0.7050(14) 0.031(4) Uani 0.53(2) 1 d . U P A 1
H36 H 0.4244 0.5617 0.6962 0.037 Uiso 0.53(2) 1 calc R . P A 1
C36A C 0.472(3) 0.530(4) 0.7106(17) 0.046(5) Uani 0.47(2) 1 d . U P A 2
H36A H 0.4381 0.5982 0.6987 0.055 Uiso 0.47(2) 1 calc R . P A 2


_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
Tb1 Tb1 3.8751(10) 3_766 ?
Tb1 Tb2 3.7052(8) 3_666 ?
Tb1 O1 2.276(6) . ?
Tb1 O2 2.351(7) 3_766 ?
Tb1 O3 2.469(7) . ?
Tb1 O5 2.277(7) . ?
Tb1 O5 2.722(7) 3_766 ?
Tb1 O6 2.374(7) 3_766 ?
Tb1 O8 2.347(8) 1_545 ?
Tb1 O9 2.362(7) . ?
Tb1 C13 2.910(10) 3_766 ?
Tb2 Tb1 3.7051(8) 3_666 ?
Tb2 O3 2.444(7) 3_666 ?
Tb2 O4 2.409(7) 3_666 ?
Tb2 O7 2.383(8) 3_676 ?
Tb2 O8 2.608(7) 3_676 ?
Tb2 O9 2.459(8) 3_666 ?
Tb2 O11 2.270(7) 3_666 ?
Tb2 O12 2.230(7) . ?
Tb2 O13 2.401(8) . ?
Tb2 H13A 2.4375 . ?
Tb2 H13B 2.4133 . ?
Tb2 C7 2.765(10) 3_666 ?
Tb2 C19 2.893(11) 3_676 ?
Fe1 C2 2.023(10) . ?
Fe1 C3 2.039(11) . ?
Fe1 C4 2.036(11) . ?
Fe1 C5 2.019(12) . ?
Fe1 C6 2.006(12) . ?
Fe1 C8 2.014(10) . ?
Fe1 C9 2.025(11) . ?
Fe1 C10 2.083(13) . ?
Fe1 C11 2.042(11) . ?
Fe1 C12 2.015(11) . ?
Fe2 C0AA 2.033(10) . ?
Fe2 C15 2.015(11) . ?
Fe2 C16 2.036(11) . ?
Fe2 C17 2.040(12) . ?
Fe2 C18 2.035(12) . ?
Fe2 C20 2.021(10) . ?
Fe2 C21 2.007(10) . ?
Fe2 C22 2.047(10) . ?
Fe2 C23 2.050(10) . ?
Fe2 C24 2.049(11) . ?
Fe3 C26 2.02(2) . ?
Fe3 C27 2.04(2) . ?
Fe3 C28 2.03(2) . ?
Fe3 C29 2.06(3) . ?
Fe3 C30 2.05(3) . ?
Fe3 C32 2.01(3) . ?
Fe3 C33 2.03(3) . ?
Fe3 C34 2.00(2) . ?
Fe3 C35 2.06(3) . ?
Fe3 C36 2.06(3) . ?
Fe3A C26A 1.99(3) . ?
Fe3A C27A 2.02(3) . ?
Fe3A C28A 2.03(3) . ?
Fe3A C29A 2.03(4) . ?
Fe3A C30A 2.02(3) . ?
Fe3A C32A 2.04(4) . ?
Fe3A C33A 2.08(4) . ?
Fe3A C34A 2.01(3) . ?
Fe3A C35A 2.05(3) . ?
Fe3A C36A 1.98(4) . ?
O1 C1 1.271(11) . ?
O2 Tb1 2.351(7) 3_766 ?
O2 C1 1.239(12) . ?
O3 Tb2 2.444(7) 3_666 ?
O3 C7 1.298(12) . ?
O4 Tb2 2.409(7) 3_666 ?
O4 C7 1.247(12) . ?
O5 Tb1 2.722(7) 3_766 ?
O5 C13 1.268(11) . ?
O6 Tb1 2.374(7) 3_766 ?
O6 C13 1.247(11) . ?
O7 Tb2 2.383(8) 3_676 ?
O7 C19 1.259(12) . ?
O8 Tb1 2.347(8) 1_565 ?
O8 Tb2 2.608(7) 3_676 ?
O8 C19 1.268(13) . ?
O9 Tb2 2.459(8) 3_666 ?
O9 C25 1.297(13) . ?
O10 C25 1.222(13) . ?
O11 Tb2 2.270(7) 3_666 ?
O11 C31 1.264(12) . ?
O12 C31 1.237(12) . ?
O13 H13A 0.9487 . ?
O13 H13B 0.9344 . ?
O14 H14 0.8200 . ?
O14 C37 1.353(17) . ?
C0AA C13 1.470(14) . ?
C0AA C15 1.408(15) . ?
C0AA C17 1.447(15) . ?
C1 C2 1.453(14) . ?
C2 C3 1.436(14) . ?
C2 C6 1.430(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.443(16) . ?
C6 H6 0.9300 . ?
C7 Tb2 2.765(10) 3_666 ?
C7 C8 1.473(14) . ?
C8 C9 1.401(15) . ?
C8 C12 1.432(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.423(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.417(16) . ?
C12 H12 0.9300 . ?
C13 Tb1 2.910(10) 3_766 ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.452(18) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.409(16) . ?
C16 H16 0.9300 . ?
C16 C18 1.406(17) . ?
C17 H17 0.9300 . ?
C17 C18 1.408(16) . ?
C18 H18 0.9300 . ?
C19 Tb2 2.893(11) 3_676 ?
C19 C20 1.445(14) . ?
C20 C21 1.432(14) . ?
C20 C24 1.429(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.408(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.400(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.432(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.49(3) . ?
C25 C26A 1.43(3) . ?
C26 C27 1.38(3) . ?
C26 C30 1.48(3) . ?
C26A C27A 1.39(4) . ?
C26A C30A 1.41(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.37(3) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.39(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.48(4) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.44(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.36(4) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.38(4) . ?
C30 H30 0.9300 . ?
C30A H30A 0.9300 . ?
C31 C32 1.41(3) . ?
C31 C32A 1.58(4) . ?
C32 C33 1.39(5) . ?
C32 C36 1.36(4) . ?
C32A C33A 1.45(6) . ?
C32A C36A 1.45(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.43(3) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.53(4) . ?
C34 H34 0.9800 . ?
C34 C35 1.31(4) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.45(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.51(4) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.34(5) . ?
C36 H36 0.9300 . ?
C36A H36A 0.9300 . ?

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
Tb2 Tb1 Tb1 152.33(2) 3_666 3_766 ?
O1 Tb1 Tb1 67.76(18) . 3_766 ?
O1 Tb1 Tb2 103.84(17) . 3_666 ?
O1 Tb1 O2 135.2(2) . 3_766 ?
O1 Tb1 O3 75.8(2) . . ?
O1 Tb1 O5 66.7(2) . 3_766 ?
O1 Tb1 O5 80.2(2) . . ?
O1 Tb1 O6 83.4(2) . 3_766 ?
O1 Tb1 O8 86.0(3) . 1_545 ?
O1 Tb1 O9 144.5(3) . . ?
O1 Tb1 C13 71.8(2) . 3_766 ?
O2 Tb1 Tb1 69.23(16) 3_766 3_766 ?
O2 Tb1 Tb2 120.26(16) 3_766 3_666 ?
O2 Tb1 O3 134.0(2) 3_766 . ?
O2 Tb1 O5 71.1(2) 3_766 3_766 ?
O2 Tb1 O6 81.1(2) 3_766 3_766 ?
O2 Tb1 O9 79.7(3) 3_766 . ?
O2 Tb1 C13 76.8(2) 3_766 3_766 ?
O3 Tb1 Tb1 112.72(16) . 3_766 ?
O3 Tb1 Tb2 40.79(15) . 3_666 ?
O3 Tb1 O5 137.9(2) . 3_766 ?
O3 Tb1 C13 146.8(2) . 3_766 ?
O5 Tb1 Tb1 43.54(17) . 3_766 ?
O5 Tb1 Tb1 35.19(14) 3_766 3_766 ?
O5 Tb1 Tb2 166.26(15) 3_766 3_666 ?
O5 Tb1 Tb2 110.24(17) . 3_666 ?
O5 Tb1 O2 77.5(2) . 3_766 ?
O5 Tb1 O3 76.7(2) . . ?
O5 Tb1 O5 78.7(2) . 3_766 ?
O5 Tb1 O6 128.8(2) . 3_766 ?
O5 Tb1 O8 146.6(2) . 1_545 ?
O5 Tb1 O9 106.9(3) . . ?
O5 Tb1 C13 25.7(2) 3_766 3_766 ?
O5 Tb1 C13 104.5(3) . 3_766 ?
O6 Tb1 Tb1 85.39(16) 3_766 3_766 ?
O6 Tb1 Tb2 120.73(17) 3_766 3_666 ?
O6 Tb1 O3 143.8(2) 3_766 . ?
O6 Tb1 O5 50.3(2) 3_766 3_766 ?
O6 Tb1 C13 24.7(2) 3_766 3_766 ?
O8 Tb1 Tb1 150.76(18) 1_545 3_766 ?
O8 Tb1 Tb2 44.35(18) 1_545 3_666 ?
O8 Tb1 O2 131.0(2) 1_545 3_766 ?
O8 Tb1 O3 70.5(2) 1_545 . ?
O8 Tb1 O5 122.9(2) 1_545 3_766 ?
O8 Tb1 O6 78.8(2) 1_545 3_766 ?
O8 Tb1 O9 69.0(3) 1_545 . ?
O8 Tb1 C13 99.7(3) 1_545 3_766 ?
O9 Tb1 Tb1 140.2(2) . 3_766 ?
O9 Tb1 Tb2 40.75(19) . 3_666 ?
O9 Tb1 O3 72.3(2) . . ?
O9 Tb1 O5 148.4(2) . 3_766 ?
O9 Tb1 O6 114.2(3) . 3_766 ?
O9 Tb1 C13 135.2(3) . 3_766 ?
C13 Tb1 Tb1 60.9(2) 3_766 3_766 ?
C13 Tb1 Tb2 143.8(2) 3_766 3_666 ?
Tb1 Tb2 H13A 135.5 3_666 . ?
Tb1 Tb2 H13B 164.1 3_666 . ?
O3 Tb2 Tb1 41.31(16) 3_666 3_666 ?
O3 Tb2 O8 66.7(2) 3_666 3_676 ?
O3 Tb2 O9 71.1(2) 3_666 3_666 ?
O3 Tb2 H13A 109.4 3_666 . ?
O3 Tb2 H13B 123.4 3_666 . ?
O3 Tb2 C7 28.0(3) 3_666 3_666 ?
O3 Tb2 C19 91.0(3) 3_666 3_676 ?
O4 Tb2 Tb1 82.23(17) 3_666 3_666 ?
O4 Tb2 O3 53.9(2) 3_666 3_666 ?
O4 Tb2 O8 74.7(2) 3_666 3_676 ?
O4 Tb2 O9 120.5(2) 3_666 3_666 ?
O4 Tb2 H13A 56.8 3_666 . ?
O4 Tb2 H13B 83.4 3_666 . ?
O4 Tb2 C7 26.8(3) 3_666 3_666 ?
O4 Tb2 C19 81.0(3) 3_666 3_676 ?
O7 Tb2 Tb1 89.07(19) 3_676 3_666 ?
O7 Tb2 O3 114.5(2) 3_676 3_666 ?
O7 Tb2 O4 88.4(3) 3_676 3_666 ?
O7 Tb2 O8 51.3(2) 3_676 3_676 ?
O7 Tb2 O9 95.8(3) 3_676 3_666 ?
O7 Tb2 O13 75.1(3) 3_676 . ?
O7 Tb2 H13A 74.4 3_676 . ?
O7 Tb2 H13B 97.1 3_676 . ?
O7 Tb2 C7 106.6(3) 3_676 3_666 ?
O7 Tb2 C19 25.3(3) 3_676 3_676 ?
O8 Tb2 Tb1 39.00(17) 3_676 3_666 ?
O8 Tb2 H13A 106.9 3_676 . ?
O8 Tb2 H13B 141.1 3_676 . ?
O8 Tb2 C7 73.4(3) 3_676 3_666 ?
O8 Tb2 C19 26.0(3) 3_676 3_676 ?
O9 Tb2 Tb1 38.82(17) 3_666 3_666 ?
O9 Tb2 O8 63.4(3) 3_666 3_676 ?
O9 Tb2 H13A 169.6 3_666 . ?
O9 Tb2 H13B 153.1 3_666 . ?
O9 Tb2 C7 98.5(3) 3_666 3_666 ?
O9 Tb2 C19 79.0(3) 3_666 3_676 ?
O11 Tb2 Tb1 116.3(2) 3_666 3_666 ?
O11 Tb2 O3 149.4(3) 3_666 3_666 ?
O11 Tb2 O4 156.6(3) 3_666 3_666 ?
O11 Tb2 O7 78.4(3) 3_666 3_676 ?
O11 Tb2 O8 110.0(3) 3_666 3_676 ?
O11 Tb2 O9 80.3(3) 3_666 3_666 ?
O11 Tb2 O13 78.7(3) 3_666 . ?
O11 Tb2 H13A 100.7 3_666 . ?
O11 Tb2 H13B 79.3 3_666 . ?
O11 Tb2 C7 175.0(3) 3_666 3_666 ?
O11 Tb2 C19 94.1(3) 3_666 3_676 ?
O12 Tb2 Tb1 115.3(2) . 3_666 ?
O12 Tb2 O3 80.8(3) . 3_666 ?
O12 Tb2 O4 82.7(3) . 3_666 ?
O12 Tb2 O7 152.4(3) . 3_676 ?
O12 Tb2 O8 147.3(3) . 3_676 ?
O12 Tb2 O9 111.2(3) . 3_666 ?
O12 Tb2 O11 100.1(3) . 3_666 ?
O12 Tb2 O13 77.7(3) . . ?
O12 Tb2 H13A 78.9 . . ?
O12 Tb2 H13B 56.0 . . ?
O12 Tb2 C7 75.8(3) . 3_666 ?
O12 Tb2 C19 163.6(3) . 3_676 ?
O13 Tb2 Tb1 155.8(2) . 3_666 ?
O13 Tb2 O3 130.4(3) . 3_666 ?
O13 Tb2 O4 79.3(3) . 3_666 ?
O13 Tb2 O8 119.9(3) . 3_676 ?
O13 Tb2 O9 158.4(3) . 3_666 ?
O13 Tb2 H13A 22.6 . . ?
O13 Tb2 H13B 22.4 . . ?
O13 Tb2 C7 102.8(3) . 3_666 ?
O13 Tb2 C19 97.4(3) . 3_676 ?
H13A Tb2 H13B 35.2 . . ?
C7 Tb2 Tb1 63.9(2) 3_666 3_666 ?
C7 Tb2 H13A 81.4 3_666 . ?
C7 Tb2 H13B 100.3 3_666 . ?
C7 Tb2 C19 90.4(3) 3_666 3_676 ?
C19 Tb2 Tb1 64.2(2) 3_676 3_666 ?
C19 Tb2 H13A 90.6 3_676 . ?
C19 Tb2 H13B 119.8 3_676 . ?
C2 Fe1 C3 41.4(4) . . ?
C2 Fe1 C4 68.6(4) . . ?
C2 Fe1 C9 109.8(4) . . ?
C2 Fe1 C10 133.8(5) . . ?
C2 Fe1 C11 172.0(5) . . ?
C3 Fe1 C10 110.5(5) . . ?
C3 Fe1 C11 132.3(4) . . ?
C4 Fe1 C3 40.1(4) . . ?
C4 Fe1 C10 116.3(5) . . ?
C4 Fe1 C11 109.5(5) . . ?
C5 Fe1 C2 69.4(4) . . ?
C5 Fe1 C3 67.7(5) . . ?
C5 Fe1 C4 39.2(5) . . ?
C5 Fe1 C9 172.7(5) . . ?
C5 Fe1 C10 145.0(5) . . ?
C5 Fe1 C11 114.3(5) . . ?
C6 Fe1 C2 41.6(4) . . ?
C6 Fe1 C3 69.4(5) . . ?
C6 Fe1 C4 68.6(5) . . ?
C6 Fe1 C5 42.0(5) . . ?
C6 Fe1 C8 107.7(5) . . ?
C6 Fe1 C9 132.7(4) . . ?
C6 Fe1 C10 172.9(5) . . ?
C6 Fe1 C11 145.8(5) . . ?
C6 Fe1 C12 113.0(5) . . ?
C8 Fe1 C2 114.8(4) . . ?
C8 Fe1 C3 147.8(4) . . ?
C8 Fe1 C4 170.7(5) . . ?
C8 Fe1 C5 132.6(5) . . ?
C8 Fe1 C9 40.6(4) . . ?
C8 Fe1 C10 68.3(5) . . ?
C8 Fe1 C11 68.4(4) . . ?
C8 Fe1 C12 41.6(4) . . ?
C9 Fe1 C3 117.0(5) . . ?
C9 Fe1 C4 147.9(5) . . ?
C9 Fe1 C10 40.5(4) . . ?
C9 Fe1 C11 67.4(5) . . ?
C11 Fe1 C10 39.3(5) . . ?
C12 Fe1 C2 146.2(4) . . ?
C12 Fe1 C3 170.2(4) . . ?
C12 Fe1 C4 130.9(5) . . ?
C12 Fe1 C5 107.3(5) . . ?
C12 Fe1 C9 69.0(5) . . ?
C12 Fe1 C10 68.3(5) . . ?
C12 Fe1 C11 40.9(4) . . ?
C0AA Fe2 C16 68.5(4) . . ?
C0AA Fe2 C17 41.6(4) . . ?
C0AA Fe2 C18 68.2(4) . . ?
C0AA Fe2 C22 119.2(4) . . ?
C0AA Fe2 C23 108.9(4) . . ?
C0AA Fe2 C24 128.1(4) . . ?
C15 Fe2 C0AA 40.7(4) . . ?
C15 Fe2 C16 40.7(4) . . ?
C15 Fe2 C17 69.4(5) . . ?
C15 Fe2 C18 68.1(5) . . ?
C15 Fe2 C20 126.9(4) . . ?
C15 Fe2 C22 152.2(4) . . ?
C15 Fe2 C23 118.6(5) . . ?
C15 Fe2 C24 107.3(5) . . ?
C16 Fe2 C17 68.9(5) . . ?
C16 Fe2 C22 166.4(5) . . ?
C16 Fe2 C23 151.7(5) . . ?
C16 Fe2 C24 117.2(5) . . ?
C17 Fe2 C22 108.6(5) . . ?
C17 Fe2 C23 129.0(4) . . ?
C17 Fe2 C24 167.3(4) . . ?
C18 Fe2 C16 40.4(5) . . ?
C18 Fe2 C17 40.4(4) . . ?
C18 Fe2 C22 129.3(5) . . ?
C18 Fe2 C23 166.9(5) . . ?
C18 Fe2 C24 150.9(5) . . ?
C20 Fe2 C0AA 165.7(4) . . ?
C20 Fe2 C16 106.5(4) . . ?
C20 Fe2 C17 150.6(4) . . ?
C20 Fe2 C18 117.2(4) . . ?
C20 Fe2 C22 68.8(4) . . ?
C20 Fe2 C23 68.9(4) . . ?
C20 Fe2 C24 41.1(4) . . ?
C21 Fe2 C0AA 151.9(4) . . ?
C21 Fe2 C15 165.8(4) . . ?
C21 Fe2 C16 127.5(4) . . ?
C21 Fe2 C17 117.0(5) . . ?
C21 Fe2 C18 107.8(5) . . ?
C21 Fe2 C20 41.6(4) . . ?
C21 Fe2 C22 40.6(4) . . ?
C21 Fe2 C23 68.4(4) . . ?
C21 Fe2 C24 69.3(4) . . ?
C22 Fe2 C23 40.0(4) . . ?
C22 Fe2 C24 68.3(4) . . ?
C24 Fe2 C23 40.9(4) . . ?
C26 Fe3 C27 39.8(9) . . ?
C26 Fe3 C28 67.5(10) . . ?
C26 Fe3 C29 67.5(11) . . ?
C26 Fe3 C30 42.5(10) . . ?
C26 Fe3 C33 121.0(11) . . ?
C26 Fe3 C35 167.1(11) . . ?
C26 Fe3 C36 128.8(11) . . ?
C27 Fe3 C29 67.9(10) . . ?
C27 Fe3 C30 69.0(10) . . ?
C27 Fe3 C35 151.0(10) . . ?
C27 Fe3 C36 163.1(10) . . ?
C28 Fe3 C27 39.3(8) . . ?
C28 Fe3 C29 42.3(11) . . ?
C28 Fe3 C30 68.8(11) . . ?
C28 Fe3 C35 117.7(11) . . ?
C28 Fe3 C36 157.5(10) . . ?
C29 Fe3 C35 107.7(11) . . ?
C29 Fe3 C36 123.5(11) . . ?
C30 Fe3 C29 38.5(10) . . ?
C30 Fe3 C35 126.4(11) . . ?
C30 Fe3 C36 111.2(11) . . ?
C32 Fe3 C26 109.4(13) . . ?
C32 Fe3 C27 125.7(13) . . ?
C32 Fe3 C28 160.1(14) . . ?
C32 Fe3 C29 156.5(15) . . ?
C32 Fe3 C30 123.1(14) . . ?
C32 Fe3 C33 40.2(13) . . ?
C32 Fe3 C35 70.0(13) . . ?
C32 Fe3 C36 39.0(13) . . ?
C33 Fe3 C27 107.6(11) . . ?
C33 Fe3 C28 123.1(11) . . ?
C33 Fe3 C29 161.9(12) . . ?
C33 Fe3 C30 158.1(10) . . ?
C33 Fe3 C35 67.3(11) . . ?
C33 Fe3 C36 65.5(11) . . ?
C34 Fe3 C26 155.1(10) . . ?
C34 Fe3 C27 119.6(10) . . ?
C34 Fe3 C28 105.0(10) . . ?
C34 Fe3 C29 123.9(11) . . ?
C34 Fe3 C30 159.2(10) . . ?
C34 Fe3 C32 69.2(13) . . ?
C34 Fe3 C33 41.7(9) . . ?
C34 Fe3 C35 37.5(10) . . ?
C34 Fe3 C36 66.5(11) . . ?
C35 Fe3 C36 42.9(11) . . ?
C26A Fe3A C27A 40.4(12) . . ?
C26A Fe3A C28A 69.2(14) . . ?
C26A Fe3A C29A 67.1(13) . . ?
C26A Fe3A C30A 41.3(12) . . ?
C26A Fe3A C32A 109.6(17) . . ?
C26A Fe3A C33A 116.6(14) . . ?
C26A Fe3A C34A 151.2(14) . . ?
C26A Fe3A C35A 166.1(14) . . ?
C27A Fe3A C28A 40.2(12) . . ?
C27A Fe3A C29A 66.7(14) . . ?
C27A Fe3A C32A 131.5(17) . . ?
C27A Fe3A C33A 108.2(14) . . ?
C27A Fe3A C35A 151.8(14) . . ?
C28A Fe3A C32A 168.0(19) . . ?
C28A Fe3A C33A 127.7(15) . . ?
C28A Fe3A C35A 117.3(14) . . ?
C29A Fe3A C28A 41.6(14) . . ?
C29A Fe3A C32A 149.8(19) . . ?
C29A Fe3A C33A 168.3(14) . . ?
C29A Fe3A C35A 108.8(13) . . ?
C30A Fe3A C27A 68.7(13) . . ?
C30A Fe3A C28A 70.3(14) . . ?
C30A Fe3A C29A 39.8(12) . . ?
C30A Fe3A C32A 117.2(17) . . ?
C30A Fe3A C33A 150.0(12) . . ?
C30A Fe3A C35A 127.0(13) . . ?
C32A Fe3A C33A 41.4(17) . . ?
C32A Fe3A C35A 66.8(16) . . ?
C34A Fe3A C27A 116.9(14) . . ?
C34A Fe3A C28A 104.6(15) . . ?
C34A Fe3A C29A 127.6(13) . . ?
C34A Fe3A C30A 165.1(13) . . ?
C34A Fe3A C32A 70.5(17) . . ?
C34A Fe3A C33A 43.9(12) . . ?
C34A Fe3A C35A 42.0(14) . . ?
C35A Fe3A C33A 70.3(14) . . ?
C36A Fe3A C26A 129.4(15) . . ?
C36A Fe3A C27A 169.4(14) . . ?
C36A Fe3A C28A 147.5(14) . . ?
C36A Fe3A C29A 114.7(14) . . ?
C36A Fe3A C30A 105.3(15) . . ?
C36A Fe3A C32A 42.5(16) . . ?
C36A Fe3A C33A 72.4(15) . . ?
C36A Fe3A C34A 71.2(16) . . ?
C36A Fe3A C35A 38.8(14) . . ?
C1 O1 Tb1 135.7(7) . . ?
C1 O2 Tb1 133.9(6) . 3_766 ?
Tb2 O3 Tb1 97.9(2) 3_666 . ?
C7 O3 Tb1 135.5(6) . . ?
C7 O3 Tb2 89.9(6) . 3_666 ?
C7 O4 Tb2 92.8(6) . 3_666 ?
Tb1 O5 Tb1 101.3(2) . 3_766 ?
C13 O5 Tb1 173.3(7) . . ?
C13 O5 Tb1 85.4(6) . 3_766 ?
C13 O6 Tb1 102.5(6) . 3_766 ?
C19 O7 Tb2 100.6(7) . 3_676 ?
Tb1 O8 Tb2 96.6(3) 1_565 3_676 ?
C19 O8 Tb1 161.5(7) . 1_565 ?
C19 O8 Tb2 89.7(6) . 3_676 ?
Tb1 O9 Tb2 100.4(3) . 3_666 ?
C25 O9 Tb1 137.5(7) . . ?
C25 O9 Tb2 106.6(6) . 3_666 ?
C31 O11 Tb2 140.1(7) . 3_666 ?
C31 O12 Tb2 166.7(7) . . ?
Tb2 O13 H13A 80.9 . . ?
Tb2 O13 H13B 79.5 . . ?
H13A O13 H13B 102.5 . . ?
C37 O14 H14 109.5 . . ?
C13 C0AA Fe2 120.3(6) . . ?
C15 C0AA Fe2 69.0(6) . . ?
C15 C0AA C13 127.4(10) . . ?
C15 C0AA C17 107.9(10) . . ?
C17 C0AA Fe2 69.4(6) . . ?
C17 C0AA C13 124.1(10) . . ?
O1 C1 C2 114.4(9) . . ?
O2 C1 O1 126.0(9) . . ?
O2 C1 C2 119.6(9) . . ?
C1 C2 Fe1 119.5(7) . . ?
C3 C2 Fe1 69.9(6) . . ?
C3 C2 C1 127.7(10) . . ?
C6 C2 Fe1 68.6(6) . . ?
C6 C2 C1 124.7(10) . . ?
C6 C2 C3 107.0(9) . . ?
Fe1 C3 H3 126.9 . . ?
C2 C3 Fe1 68.7(6) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 Fe1 69.8(7) . . ?
C4 C3 C2 107.7(10) . . ?
C4 C3 H3 126.2 . . ?
Fe1 C4 H4 126.9 . . ?
C3 C4 Fe1 70.1(6) . . ?
C3 C4 H4 124.9 . . ?
C5 C4 Fe1 69.7(7) . . ?
C5 C4 C3 110.1(10) . . ?
C5 C4 H4 124.9 . . ?
Fe1 C5 H5 126.3 . . ?
C4 C5 Fe1 71.1(7) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 C6 108.7(11) . . ?
C6 C5 Fe1 68.5(7) . . ?
C6 C5 H5 125.7 . . ?
Fe1 C6 H6 125.5 . . ?
C2 C6 Fe1 69.9(7) . . ?
C2 C6 C5 106.5(10) . . ?
C2 C6 H6 126.7 . . ?
C5 C6 Fe1 69.4(7) . . ?
C5 C6 H6 126.7 . . ?
O3 C7 Tb2 62.1(5) . 3_666 ?
O3 C7 C8 119.3(10) . . ?
O4 C7 Tb2 60.5(5) . 3_666 ?
O4 C7 O3 119.6(9) . . ?
O4 C7 C8 120.9(10) . . ?
C8 C7 Tb2 157.5(7) . 3_666 ?
C7 C8 Fe1 126.1(8) . . ?
C9 C8 Fe1 70.1(6) . . ?
C9 C8 C7 128.1(10) . . ?
C9 C8 C12 107.7(10) . . ?
C12 C8 Fe1 69.2(6) . . ?
C12 C8 C7 124.1(10) . . ?
Fe1 C9 H9 124.9 . . ?
C8 C9 Fe1 69.3(6) . . ?
C8 C9 H9 125.5 . . ?
C8 C9 C10 109.1(11) . . ?
C10 C9 Fe1 71.9(7) . . ?
C10 C9 H9 125.5 . . ?
Fe1 C10 H10 128.5 . . ?
C9 C10 Fe1 67.6(7) . . ?
C9 C10 H10 126.7 . . ?
C11 C10 Fe1 68.8(7) . . ?
C11 C10 C9 106.7(11) . . ?
C11 C10 H10 126.7 . . ?
Fe1 C11 H11 126.3 . . ?
C10 C11 Fe1 71.9(7) . . ?
C10 C11 H11 124.9 . . ?
C10 C11 C12 110.2(10) . . ?
C12 C11 Fe1 68.5(6) . . ?
C12 C11 H11 124.9 . . ?
Fe1 C12 H12 125.0 . . ?
C8 C12 Fe1 69.1(6) . . ?
C8 C12 H12 126.9 . . ?
C11 C12 Fe1 70.6(7) . . ?
C11 C12 C8 106.3(11) . . ?
C11 C12 H12 126.9 . . ?
O5 C13 Tb1 68.8(5) . 3_766 ?
O5 C13 C0AA 119.3(9) . . ?
O6 C13 Tb1 52.8(5) . 3_766 ?
O6 C13 O5 121.0(9) . . ?
O6 C13 C0AA 119.6(9) . . ?
C0AA C13 Tb1 167.4(7) . 3_766 ?
O14 C37 H37A 93.1 . . ?
O14 C37 H37B 93.1 . . ?
O14 C37 C38 170(2) . . ?
H37A C37 H37B 103.0 . . ?
C38 C37 H37A 93.1 . . ?
C38 C37 H37B 93.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Fe2 C15 H15 125.2 . . ?
C0AA C15 Fe2 70.3(6) . . ?
C0AA C15 H15 125.7 . . ?
C0AA C15 C16 108.7(11) . . ?
C16 C15 Fe2 70.4(6) . . ?
C16 C15 H15 125.7 . . ?
Fe2 C16 H16 126.6 . . ?
C15 C16 Fe2 68.9(6) . . ?
C15 C16 H16 126.3 . . ?
C18 C16 Fe2 69.8(6) . . ?
C18 C16 C15 107.4(11) . . ?
C18 C16 H16 126.3 . . ?
Fe2 C17 H17 126.0 . . ?
C0AA C17 Fe2 69.0(6) . . ?
C0AA C17 H17 127.0 . . ?
C18 C17 Fe2 69.6(7) . . ?
C18 C17 C0AA 106.0(11) . . ?
C18 C17 H17 127.0 . . ?
Fe2 C18 H18 126.8 . . ?
C16 C18 Fe2 69.8(7) . . ?
C16 C18 C17 109.9(11) . . ?
C16 C18 H18 125.0 . . ?
C17 C18 Fe2 70.0(7) . . ?
C17 C18 H18 125.0 . . ?
O7 C19 Tb2 54.1(5) . 3_676 ?
O7 C19 O8 118.4(10) . . ?
O7 C19 C20 120.5(10) . . ?
O8 C19 Tb2 64.3(6) . 3_676 ?
O8 C19 C20 121.0(10) . . ?
C20 C19 Tb2 174.6(8) . 3_676 ?
C19 C20 Fe2 122.8(7) . . ?
C21 C20 Fe2 68.7(6) . . ?
C21 C20 C19 128.0(9) . . ?
C24 C20 Fe2 70.5(6) . . ?
C24 C20 C19 124.4(10) . . ?
C24 C20 C21 107.5(9) . . ?
Fe2 C21 H21 124.8 . . ?
C20 C21 Fe2 69.7(6) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 Fe2 71.2(6) . . ?
C22 C21 C20 108.1(9) . . ?
C22 C21 H21 126.0 . . ?
Fe2 C22 H22 127.6 . . ?
C21 C22 Fe2 68.2(6) . . ?
C21 C22 H22 125.6 . . ?
C23 C22 Fe2 70.2(6) . . ?
C23 C22 C21 108.7(10) . . ?
C23 C22 H22 125.6 . . ?
Fe2 C23 H23 126.4 . . ?
C22 C23 Fe2 69.9(6) . . ?
C22 C23 H23 125.8 . . ?
C22 C23 C24 108.5(10) . . ?
C24 C23 Fe2 69.5(6) . . ?
C24 C23 H23 125.8 . . ?
Fe2 C24 H24 127.2 . . ?
C20 C24 Fe2 68.4(6) . . ?
C20 C24 C23 107.2(10) . . ?
C20 C24 H24 126.4 . . ?
C23 C24 Fe2 69.6(6) . . ?
C23 C24 H24 126.4 . . ?
O9 C25 C26 108.7(13) . . ?
O9 C25 C26A 126.5(16) . . ?
O10 C25 O9 117.8(10) . . ?
O10 C25 C26 131.5(13) . . ?
O10 C25 C26A 115.6(16) . . ?
C25 C26 Fe3 126.4(17) . . ?
C27 C26 Fe3 70.9(13) . . ?
C27 C26 C25 129(2) . . ?
C27 C26 C30 108(2) . . ?
C30 C26 Fe3 70.0(14) . . ?
C30 C26 C25 123(2) . . ?
C25 C26A Fe3A 123(2) . . ?
C27A C26A Fe3A 70.9(17) . . ?
C27A C26A C25 125(3) . . ?
C27A C26A C30A 109(3) . . ?
C30A C26A Fe3A 70.3(18) . . ?
C30A C26A C25 126(3) . . ?
Fe3 C27 H27 127.0 . . ?
C26 C27 Fe3 69.3(13) . . ?
C26 C27 H27 125.2 . . ?
C28 C27 Fe3 70.1(12) . . ?
C28 C27 C26 110(2) . . ?
C28 C27 H27 125.2 . . ?
Fe3A C27A H27A 127.7 . . ?
C26A C27A Fe3A 68.7(18) . . ?
C26A C27A H27A 124.6 . . ?
C26A C27A C28A 111(3) . . ?
C28A C27A Fe3A 70.6(17) . . ?
C28A C27A H27A 124.6 . . ?
Fe3 C28 H28 124.7 . . ?
C27 C28 Fe3 70.5(13) . . ?
C27 C28 H28 126.6 . . ?
C27 C28 C29 107(2) . . ?
C29 C28 Fe3 69.7(14) . . ?
C29 C28 H28 126.6 . . ?
Fe3A C28A H28A 125.2 . . ?
C27A C28A Fe3A 69.3(18) . . ?
C27A C28A H28A 128.3 . . ?
C27A C28A C29A 103(3) . . ?
C29A C28A Fe3A 68.9(19) . . ?
C29A C28A H28A 128.3 . . ?
Fe3 C29 H29 127.7 . . ?
C28 C29 Fe3 67.9(15) . . ?
C28 C29 H29 125.5 . . ?
C30 C29 Fe3 70.5(17) . . ?
C30 C29 C28 109(2) . . ?
C30 C29 H29 125.5 . . ?
Fe3A C29A H29A 128.3 . . ?
C28A C29A Fe3A 70(2) . . ?
C28A C29A H29A 124.2 . . ?
C30A C29A Fe3A 70(2) . . ?
C30A C29A C28A 112(3) . . ?
C30A C29A H29A 124.2 . . ?
Fe3 C30 H30 126.2 . . ?
C26 C30 Fe3 67.5(14) . . ?
C26 C30 H30 126.9 . . ?
C29 C30 Fe3 71.0(17) . . ?
C29 C30 C26 106(2) . . ?
C29 C30 H30 126.9 . . ?
Fe3A C30A H30A 125.4 . . ?
C26A C30A Fe3A 68.3(19) . . ?
C26A C30A H30A 127.3 . . ?
C29A C30A Fe3A 71(2) . . ?
C29A C30A C26A 105(3) . . ?
C29A C30A H30A 127.3 . . ?
O11 C31 C32 116.5(18) . . ?
O11 C31 C32A 119(2) . . ?
O12 C31 O11 124.7(10) . . ?
O12 C31 C32 118.9(19) . . ?
O12 C31 C32A 116(2) . . ?
C31 C32 Fe3 121(2) . . ?
C33 C32 Fe3 70.7(16) . . ?
C33 C32 C31 126(3) . . ?
C36 C32 Fe3 72.7(17) . . ?
C36 C32 C31 126(3) . . ?
C36 C32 C33 107(3) . . ?
C31 C32A Fe3A 122(3) . . ?
C33A C32A Fe3A 71(2) . . ?
C33A C32A C31 123(4) . . ?
C36A C32A Fe3A 67(2) . . ?
C36A C32A C31 126(4) . . ?
C36A C32A C33A 111(3) . . ?
Fe3 C33 H33 128.2 . . ?
C32 C33 Fe3 69.0(17) . . ?
C32 C33 H33 126.3 . . ?
C32 C33 C34 107(2) . . ?
C34 C33 Fe3 68.0(14) . . ?
C34 C33 H33 126.3 . . ?
Fe3A C33A H33A 129.7 . . ?
C32A C33A Fe3A 68(2) . . ?
C32A C33A H33A 128.7 . . ?
C32A C33A C34A 103(3) . . ?
C34A C33A Fe3A 65(2) . . ?
C34A C33A H33A 128.7 . . ?
Fe3 C34 H34 124.2 . . ?
C33 C34 Fe3 70.3(14) . . ?
C33 C34 H34 124.2 . . ?
C35 C34 Fe3 74.0(17) . . ?
C35 C34 C33 112(2) . . ?
C35 C34 H34 124.2 . . ?
Fe3A C34A H34A 123.4 . . ?
C33A C34A Fe3A 70.7(18) . . ?
C33A C34A H34A 127.1 . . ?
C35A C34A Fe3A 70(2) . . ?
C35A C34A C33A 106(3) . . ?
C35A C34A H34A 127.1 . . ?
Fe3 C35 H35 126.7 . . ?
C34 C35 Fe3 68.5(16) . . ?
C34 C35 H35 127.8 . . ?
C34 C35 C36 104(2) . . ?
C36 C35 Fe3 68.6(15) . . ?
C36 C35 H35 127.8 . . ?
Fe3A C35A H35A 133.1 . . ?
C34A C35A Fe3A 67.5(19) . . ?
C34A C35A H35A 123.9 . . ?
C36A C35A Fe3A 68(2) . . ?
C36A C35A C34A 112(3) . . ?
C36A C35A H35A 123.9 . . ?
Fe3 C36 H36 129.2 . . ?
C32 C36 Fe3 68.3(18) . . ?
C32 C36 C35 109(3) . . ?
C32 C36 H36 125.6 . . ?
C35 C36 Fe3 68.6(15) . . ?
C35 C36 H36 125.6 . . ?
Fe3A C36A H36A 120.9 . . ?
C32A C36A Fe3A 71(2) . . ?
C32A C36A H36A 126.4 . . ?
C35A C36A Fe3A 73(2) . . ?
C35A C36A C32A 107(4) . . ?
C35A C36A H36A 126.4 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150928b
_database_code_depnum_ccdc_archive 'CCDC 1469576'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-04-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H26 Fe3 O13 Sm2, 0.33(C2 H6 O)'
_chemical_formula_sum            'C36.67 H28 Fe3 O13.34 Sm2'
_chemical_formula_weight         1150.21
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.8077(12)
_cell_length_b                   10.8766(9)
_cell_length_c                   21.5334(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.5970(10)
_cell_angle_gamma                90
_cell_volume                     3467.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4102
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.324
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.443
_exptl_absorpt_coefficient_mu    4.630
_exptl_absorpt_correction_T_max  0.6546
_exptl_absorpt_correction_T_min  0.4431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2227
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.1063
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21832
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.437
_diffrn_reflns_theta_min         2.323
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5339
_reflns_number_total             8663
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.275
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8663
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C38-C37
 1.52 with sigma of 0.02
 O14-C38
 1.42 with sigma of 0.02
 O14-C37
 2.42 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C37 \\sim O14 \\sim C38: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(O14)=Sof(H14)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=FVAR(1)
5.a Rotating group:
 O13(H13A,H13B)
5.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
5.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
5.e Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.38474(2) 0.41892(3) 0.51863(2) 0.01877(11) Uani 1 1 d . . . . .
Sm2 Sm 0.13421(2) 0.36665(4) 0.48838(2) 0.02439(12) Uani 1 1 d . . . . .
Fe1 Fe 0.38517(7) 0.36764(11) 0.27576(6) 0.0296(3) Uani 1 1 d . . . . .
Fe2 Fe 0.31731(7) 0.89785(9) 0.48917(6) 0.0240(3) Uani 1 1 d . . . . .
Fe3 Fe 0.11107(8) 0.55145(12) 0.71157(6) 0.0368(3) Uani 1 1 d . . . . .
O1 O 0.4550(3) 0.3377(5) 0.4326(3) 0.0276(13) Uani 1 1 d . . . . .
O2 O 0.5664(3) 0.4567(5) 0.3962(3) 0.0287(13) Uani 1 1 d . . . . .
O3 O 0.2684(3) 0.4455(4) 0.4328(2) 0.0232(12) Uani 1 1 d . . . . .
O4 O 0.1940(4) 0.2920(5) 0.3882(3) 0.0372(15) Uani 1 1 d . . . . .
O5 O 0.4288(3) 0.5963(4) 0.4685(3) 0.0245(12) Uani 1 1 d . . . . .
O6 O 0.5231(3) 0.7301(4) 0.4278(3) 0.0234(12) Uani 1 1 d . . . . .
O8 O 0.2870(3) 1.2464(5) 0.5152(3) 0.0349(15) Uani 1 1 d . . . . .
O7 O 0.1575(4) 1.1532(5) 0.5248(3) 0.0416(17) Uani 1 1 d . . . . .
O9 O 0.1347(4) 0.5886(5) 0.5393(3) 0.0294(13) Uani 1 1 d . . . . .
O10 O 0.2440(3) 0.4654(5) 0.5681(3) 0.0311(14) Uani 1 1 d . . . . .
O11 O 0.0468(4) 0.3627(5) 0.5773(3) 0.0373(15) Uani 1 1 d . . . . .
O12 O -0.0580(4) 0.5081(5) 0.5813(3) 0.0411(16) Uani 1 1 d . . . . .
O13 O 0.0018(4) 0.2449(5) 0.4568(4) 0.0510(19) Uani 1 1 d . . . . .
H13A H -0.0104 0.2441 0.4996 0.076 Uiso 1 1 d GR . . . .
H13B H -0.0362 0.2900 0.4342 0.076 Uiso 1 1 d GR . . . .
C1 C 0.5051(5) 0.3760(7) 0.3904(4) 0.0261(18) Uani 1 1 d . . . . .
C2 C 0.4918(5) 0.3173(6) 0.3283(4) 0.0227(17) Uani 1 1 d . . . . .
C3 C 0.5227(5) 0.3602(9) 0.2700(4) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.5620 0.4254 0.2633 0.045 Uiso 1 1 calc R . . . .
C4 C 0.4822(6) 0.2847(10) 0.2239(5) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.4895 0.2927 0.1812 0.058 Uiso 1 1 calc R . . . .
C5 C 0.4300(7) 0.1970(9) 0.2532(5) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.3978 0.1350 0.2330 0.064 Uiso 1 1 calc R . . . .
C6 C 0.4328(6) 0.2154(7) 0.3182(5) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.4024 0.1704 0.3482 0.047 Uiso 1 1 calc R . . . .
C7 C 0.2467(5) 0.3834(8) 0.3843(4) 0.0276(19) Uani 1 1 d . . . . .
C8 C 0.2748(5) 0.4249(8) 0.3227(4) 0.032(2) Uani 1 1 d . . . . .
C9 C 0.3312(6) 0.5287(8) 0.3082(5) 0.041(2) Uani 1 1 d . . . . .
H9 H 0.3578 0.5818 0.3369 0.049 Uiso 1 1 calc R . . . .
C10 C 0.3392(7) 0.5359(10) 0.2432(5) 0.056(3) Uani 1 1 d . . . . .
H10 H 0.3714 0.5952 0.2216 0.068 Uiso 1 1 calc R . . . .
C11 C 0.2904(6) 0.4389(10) 0.2167(5) 0.052(3) Uani 1 1 d . . . . .
H11 H 0.2857 0.4227 0.1744 0.063 Uiso 1 1 calc R . . . .
C12 C 0.2497(6) 0.3697(10) 0.2638(5) 0.048(3) Uani 1 1 d . . . . .
H12 H 0.2132 0.3010 0.2582 0.058 Uiso 1 1 calc R . . . .
C13 C 0.4436(5) 0.6966(6) 0.4421(4) 0.0203(16) Uani 1 1 d . . . . .
C14 C 0.3665(5) 0.7794(6) 0.4251(4) 0.0243(18) Uani 1 1 d . . . . .
C15 C 0.3728(5) 0.9038(7) 0.4034(4) 0.031(2) Uani 1 1 d . . . . .
H15 H 0.4256 0.9444 0.3926 0.038 Uiso 1 1 calc R . . . .
C16 C 0.2855(6) 0.9534(8) 0.4014(4) 0.035(2) Uani 1 1 d . . . . .
H16 H 0.2710 1.0332 0.3895 0.042 Uiso 1 1 calc R . . . .
C17 C 0.2227(5) 0.8625(8) 0.4204(4) 0.037(2) Uani 1 1 d . . . . .
H17 H 0.1603 0.8710 0.4225 0.045 Uiso 1 1 calc R . . . .
C18 C 0.2743(5) 0.7551(7) 0.4358(4) 0.0257(18) Uani 1 1 d . . . . .
H18 H 0.2509 0.6814 0.4505 0.031 Uiso 1 1 calc R . . . .
C19 C 0.2423(5) 1.1514(7) 0.5279(4) 0.0260(18) Uani 1 1 d . . . . .
C20 C 0.2905(5) 1.0382(7) 0.5473(4) 0.0268(18) Uani 1 1 d . . . . .
C21 C 0.2507(6) 0.9281(7) 0.5700(4) 0.032(2) Uani 1 1 d . . . . .
H21 H 0.1897 0.9146 0.5769 0.039 Uiso 1 1 calc R . . . .
C22 C 0.3219(6) 0.8431(7) 0.5800(4) 0.036(2) Uani 1 1 d . . . . .
H22 H 0.3155 0.7630 0.5943 0.043 Uiso 1 1 calc R . . . .
C23 C 0.4037(5) 0.9003(7) 0.5645(4) 0.0296(19) Uani 1 1 d . . . . .
H23 H 0.4606 0.8645 0.5672 0.036 Uiso 1 1 calc R . . . .
C24 C 0.3848(5) 1.0226(7) 0.5441(4) 0.0268(18) Uani 1 1 d . . . . .
H24 H 0.4267 1.0807 0.5311 0.032 Uiso 1 1 calc R . . . .
C25 C 0.1904(5) 0.5550(7) 0.5797(4) 0.0282(19) Uani 1 1 d . . . . .
C26 C 0.1931(5) 0.6102(8) 0.6427(4) 0.032(2) Uani 1 1 d . . . . .
C27 C 0.2455(6) 0.5663(10) 0.6922(5) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.2866 0.5018 0.6904 0.060 Uiso 1 1 calc R . . . .
C28 C 0.2254(6) 0.6370(11) 0.7459(6) 0.060(3) Uani 1 1 d . . . . .
H28 H 0.2497 0.6259 0.7855 0.072 Uiso 1 1 calc R . . . .
C29 C 0.1614(7) 0.7273(10) 0.7279(6) 0.060(3) Uani 1 1 d . . . . .
H29 H 0.1384 0.7885 0.7534 0.072 Uiso 1 1 calc R . . . .
C30 C 0.1390(6) 0.7096(8) 0.6665(5) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.0962 0.7542 0.6440 0.052 Uiso 1 1 calc R . . . .
C31 C -0.0008(5) 0.4385(7) 0.6069(4) 0.030(2) Uani 1 1 d . . . . .
C32 C 0.0105(5) 0.4462(8) 0.6749(4) 0.033(2) Uani 1 1 d . . . . .
C33 C 0.0721(7) 0.3747(10) 0.7107(5) 0.054(3) Uani 1 1 d . . . . .
H33 H 0.1074 0.3107 0.6958 0.065 Uiso 1 1 calc R . . . .
C34 C 0.0706(8) 0.4164(12) 0.7714(6) 0.073(4) Uani 1 1 d . . . . .
H34 H 0.1036 0.3839 0.8045 0.087 Uiso 1 1 calc R . . . .
C35 C 0.0100(7) 0.5170(13) 0.7745(5) 0.066(4) Uani 1 1 d . . . . .
H35 H -0.0031 0.5623 0.8099 0.079 Uiso 1 1 calc R . . . .
C36 C -0.0266(5) 0.5366(10) 0.7156(5) 0.047(3) Uani 1 1 d . . . . .
H36 H -0.0678 0.5976 0.7046 0.057 Uiso 1 1 calc R . . . .
C37 C -0.018(3) 0.007(4) 0.4405(14) 0.070(8) Uani 0.334(7) 1 d D U P A -1
H37A H 0.0185 0.0686 0.4205 0.105 Uiso 0.334(7) 1 calc GR . P A -1
H37B H -0.0800 0.0318 0.4390 0.105 Uiso 0.334(7) 1 calc GR . P A -1
H37C H -0.0108 -0.0699 0.4196 0.105 Uiso 0.334(7) 1 calc GR . P A -1
O14 O -0.006(2) 0.054(3) 0.5619(13) 0.086(8) Uani 0.334(7) 1 d D U P A -1
H14 H 0.0308 0.0324 0.5885 0.129 Uiso 0.334(7) 1 calc GR . P A -1
C38 C 0.012(4) -0.005(5) 0.5065(15) 0.075(7) Uani 0.334(7) 1 d D U P A -1
H38A H -0.0016 -0.0906 0.5158 0.090 Uiso 0.334(7) 1 calc R . P A -1
H38B H 0.0774 -0.0018 0.5039 0.090 Uiso 0.334(7) 1 calc R . P A -1


_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
Sm1 Sm1 3.9323(8) 3_666 ?
Sm1 Sm2 3.8026(6) . ?
Sm1 O1 2.310(5) . ?
Sm1 O2 2.384(5) 3_666 ?
Sm1 O3 2.529(5) . ?
Sm1 O5 2.308(5) . ?
Sm1 O5 2.777(5) 3_666 ?
Sm1 O6 2.405(5) 3_666 ?
Sm1 O8 2.370(5) 1_545 ?
Sm1 O10 2.404(5) . ?
Sm1 C13 2.952(7) 3_666 ?
Sm2 O3 2.484(5) . ?
Sm2 O4 2.478(6) . ?
Sm2 O8 2.672(5) 1_545 ?
Sm2 O7 2.473(5) 1_545 ?
Sm2 O9 2.651(5) . ?
Sm2 O10 2.586(6) . ?
Sm2 O11 2.322(6) . ?
Sm2 O12 2.313(6) 3_566 ?
Sm2 O13 2.456(6) . ?
Sm2 H13A 2.5362 . ?
Sm2 C7 2.812(8) . ?
Sm2 C19 2.957(7) 1_545 ?
Sm2 C25 2.954(8) . ?
Fe1 C2 2.008(8) . ?
Fe1 C3 2.043(8) . ?
Fe1 C4 2.040(9) . ?
Fe1 C5 2.032(9) . ?
Fe1 C6 2.015(9) . ?
Fe1 C8 2.029(8) . ?
Fe1 C9 2.051(9) . ?
Fe1 C10 2.072(10) . ?
Fe1 C11 2.036(10) . ?
Fe1 C12 2.020(9) . ?
Fe2 C14 2.028(8) . ?
Fe2 C15 2.029(9) . ?
Fe2 C16 2.035(9) . ?
Fe2 C17 2.064(8) . ?
Fe2 C18 2.030(8) . ?
Fe2 C20 2.016(8) . ?
Fe2 C21 2.035(9) . ?
Fe2 C22 2.044(9) . ?
Fe2 C23 2.056(8) . ?
Fe2 C24 2.053(8) . ?
Fe3 C26 2.030(8) . ?
Fe3 C27 2.044(8) . ?
Fe3 C28 2.062(10) . ?
Fe3 C29 2.082(10) . ?
Fe3 C30 2.020(10) . ?
Fe3 C32 2.032(9) . ?
Fe3 C33 2.007(11) . ?
Fe3 C34 2.048(11) . ?
Fe3 C35 2.063(10) . ?
Fe3 C36 2.047(8) . ?
O1 C1 1.251(9) . ?
O2 Sm1 2.384(5) 3_666 ?
O2 C1 1.268(9) . ?
O3 C7 1.281(9) . ?
O4 C7 1.267(9) . ?
O5 Sm1 2.777(5) 3_666 ?
O5 C13 1.251(8) . ?
O6 Sm1 2.405(5) 3_666 ?
O6 C13 1.273(8) . ?
O8 Sm1 2.370(5) 1_565 ?
O8 Sm2 2.672(5) 1_565 ?
O8 C19 1.259(8) . ?
O7 Sm2 2.473(5) 1_565 ?
O7 C19 1.258(9) . ?
O9 C25 1.248(10) . ?
O10 C25 1.284(9) . ?
O11 C31 1.262(9) . ?
O12 Sm2 2.313(6) 3_566 ?
O12 C31 1.258(9) . ?
O13 H13A 0.9417 . ?
O13 H13B 0.8872 . ?
C1 C2 1.494(11) . ?
C2 C3 1.419(11) . ?
C2 C6 1.426(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.416(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.416(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.466(12) . ?
C8 C9 1.441(12) . ?
C8 C12 1.448(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.408(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.404(13) . ?
C12 H12 0.9300 . ?
C13 Sm1 2.952(7) 3_666 ?
C13 C14 1.496(9) . ?
C14 C15 1.435(10) . ?
C14 C18 1.411(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.401(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.421(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.433(11) . ?
C18 H18 0.9300 . ?
C19 Sm2 2.957(7) 1_565 ?
C19 C20 1.481(10) . ?
C20 C21 1.422(10) . ?
C20 C24 1.410(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.416(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.405(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.427(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.483(12) . ?
C26 C27 1.397(13) . ?
C26 C30 1.442(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.423(14) . ?
C28 H28 0.9300 . ?
C28 C29 1.416(15) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.474(12) . ?
C32 C33 1.420(12) . ?
C32 C36 1.430(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(16) . ?
C34 H34 0.9300 . ?
C34 C35 1.416(16) . ?
C35 H35 0.9300 . ?
C35 C36 1.391(14) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C38 1.489(19) . ?
O14 H14 0.8200 . ?
O14 C38 1.387(19) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

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
Sm2 Sm1 Sm1 151.577(19) . 3_666 ?
O1 Sm1 Sm1 66.97(13) . 3_666 ?
O1 Sm1 Sm2 104.61(13) . . ?
O1 Sm1 O2 134.26(18) . 3_666 ?
O1 Sm1 O3 76.51(17) . . ?
O1 Sm1 O5 66.50(17) . 3_666 ?
O1 Sm1 O6 82.44(18) . 3_666 ?
O1 Sm1 O8 87.2(2) . 1_545 ?
O1 Sm1 O10 146.68(19) . . ?
O1 Sm1 C13 70.9(2) . 3_666 ?
O2 Sm1 Sm1 69.23(12) 3_666 3_666 ?
O2 Sm1 Sm2 120.28(12) 3_666 . ?
O2 Sm1 O3 134.08(17) 3_666 . ?
O2 Sm1 O5 70.36(16) 3_666 3_666 ?
O2 Sm1 O6 81.23(18) 3_666 3_666 ?
O2 Sm1 O10 78.32(18) 3_666 . ?
O2 Sm1 C13 76.56(18) 3_666 3_666 ?
O3 Sm1 Sm1 112.67(11) . 3_666 ?
O3 Sm1 Sm2 40.21(11) . . ?
O3 Sm1 O5 138.43(16) . 3_666 ?
O3 Sm1 C13 146.70(18) . 3_666 ?
O5 Sm1 Sm1 35.19(10) 3_666 3_666 ?
O5 Sm1 Sm1 43.91(12) . 3_666 ?
O5 Sm1 Sm2 167.25(10) 3_666 . ?
O5 Sm1 Sm2 108.95(13) . . ?
O5 Sm1 O1 79.23(18) . . ?
O5 Sm1 O2 78.48(19) . 3_666 ?
O5 Sm1 O3 75.90(17) . . ?
O5 Sm1 O5 79.10(17) . 3_666 ?
O5 Sm1 O6 128.72(17) . 3_666 ?
O5 Sm1 O8 145.3(2) . 1_545 ?
O5 Sm1 O10 106.36(18) . . ?
O5 Sm1 C13 24.98(16) 3_666 3_666 ?
O5 Sm1 C13 104.07(19) . 3_666 ?
O6 Sm1 Sm1 84.86(11) 3_666 3_666 ?
O6 Sm1 Sm2 121.96(11) 3_666 . ?
O6 Sm1 O3 143.70(16) 3_666 . ?
O6 Sm1 O5 49.71(15) 3_666 3_666 ?
O6 Sm1 C13 24.91(18) 3_666 3_666 ?
O8 Sm1 Sm1 151.58(13) 1_545 3_666 ?
O8 Sm1 Sm2 44.12(12) 1_545 . ?
O8 Sm1 O2 130.8(2) 1_545 3_666 ?
O8 Sm1 O3 69.93(18) 1_545 . ?
O8 Sm1 O5 124.18(16) 1_545 3_666 ?
O8 Sm1 O6 79.92(17) 1_545 3_666 ?
O8 Sm1 O10 69.45(19) 1_545 . ?
O8 Sm1 C13 101.28(18) 1_545 3_666 ?
O10 Sm1 Sm1 138.97(13) . 3_666 ?
O10 Sm1 Sm2 42.16(14) . . ?
O10 Sm1 O3 73.32(18) . . ?
O10 Sm1 O5 146.51(18) . 3_666 ?
O10 Sm1 O6 114.81(19) . 3_666 ?
O10 Sm1 C13 135.3(2) . 3_666 ?
C13 Sm1 Sm1 60.17(14) 3_666 3_666 ?
C13 Sm1 Sm2 145.21(14) 3_666 . ?
O3 Sm2 O8 65.96(16) . 1_545 ?
O3 Sm2 O9 83.44(16) . . ?
O3 Sm2 O10 71.06(17) . . ?
O3 Sm2 H13A 155.3 . . ?
O3 Sm2 C7 27.11(19) . . ?
O3 Sm2 C19 88.77(18) . 1_545 ?
O3 Sm2 C25 81.95(19) . . ?
O4 Sm2 O3 53.03(17) . . ?
O4 Sm2 O8 73.6(2) . 1_545 ?
O4 Sm2 O9 131.21(17) . . ?
O4 Sm2 O10 119.09(17) . . ?
O4 Sm2 H13A 102.8 . . ?
O4 Sm2 C7 26.78(19) . . ?
O4 Sm2 C19 78.1(2) . 1_545 ?
O4 Sm2 C25 134.95(19) . . ?
O8 Sm2 H13A 115.9 1_545 . ?
O8 Sm2 C7 72.3(2) 1_545 . ?
O8 Sm2 C19 25.21(17) 1_545 1_545 ?
O8 Sm2 C25 87.9(2) 1_545 . ?
O7 Sm2 O3 111.55(17) 1_545 . ?
O7 Sm2 O4 85.3(2) 1_545 . ?
O7 Sm2 O8 50.00(17) 1_545 1_545 ?
O7 Sm2 O9 136.4(2) 1_545 . ?
O7 Sm2 O10 95.4(2) 1_545 . ?
O7 Sm2 H13A 65.9 1_545 . ?
O7 Sm2 C7 103.4(2) 1_545 . ?
O7 Sm2 C19 24.79(18) 1_545 1_545 ?
O7 Sm2 C25 113.7(2) 1_545 . ?
O9 Sm2 O8 110.98(17) . 1_545 ?
O9 Sm2 H13A 116.0 . . ?
O9 Sm2 C7 105.7(2) . . ?
O9 Sm2 C19 127.1(2) . 1_545 ?
O9 Sm2 C25 24.99(19) . . ?
O10 Sm2 O8 62.27(17) . 1_545 ?
O10 Sm2 O9 49.34(16) . . ?
O10 Sm2 H13A 132.9 . . ?
O10 Sm2 C7 97.4(2) . . ?
O10 Sm2 C19 78.6(2) . 1_545 ?
O10 Sm2 C25 25.72(18) . . ?
O11 Sm2 O3 149.24(19) . . ?
O11 Sm2 O4 156.79(18) . . ?
O11 Sm2 O8 106.9(2) . 1_545 ?
O11 Sm2 O7 78.4(2) . 1_545 ?
O11 Sm2 O9 71.07(18) . . ?
O11 Sm2 O10 79.19(19) . . ?
O11 Sm2 O13 76.6(2) . . ?
O11 Sm2 H13A 55.5 . . ?
O11 Sm2 C7 176.3(2) . . ?
O11 Sm2 C19 93.0(2) . 1_545 ?
O11 Sm2 C25 67.6(2) . . ?
O12 Sm2 O3 82.63(18) 3_566 . ?
O12 Sm2 O4 78.7(2) 3_566 . ?
O12 Sm2 O8 146.6(2) 3_566 1_545 ?
O12 Sm2 O7 145.5(2) 3_566 1_545 ?
O12 Sm2 O9 74.4(2) 3_566 . ?
O12 Sm2 O10 119.0(2) 3_566 . ?
O12 Sm2 O11 105.9(2) 3_566 . ?
O12 Sm2 O13 75.8(2) 3_566 . ?
O12 Sm2 H13A 88.0 3_566 . ?
O12 Sm2 C7 74.6(2) 3_566 . ?
O12 Sm2 C19 155.9(2) 3_566 1_545 ?
O12 Sm2 C25 98.9(2) 3_566 . ?
O13 Sm2 O3 133.9(2) . . ?
O13 Sm2 O4 82.7(2) . . ?
O13 Sm2 O8 117.90(18) . 1_545 ?
O13 Sm2 O7 71.9(2) . 1_545 ?
O13 Sm2 O9 127.16(18) . . ?
O13 Sm2 O10 154.5(2) . . ?
O13 Sm2 H13A 21.7 . . ?
O13 Sm2 C7 107.0(2) . . ?
O13 Sm2 C19 94.7(2) . 1_545 ?
O13 Sm2 C25 141.0(2) . . ?
C7 Sm2 H13A 128.2 . . ?
C7 Sm2 C19 87.6(2) . 1_545 ?
C7 Sm2 C25 108.7(2) . . ?
C19 Sm2 H13A 90.7 1_545 . ?
C25 Sm2 H13A 122.2 . . ?
C25 Sm2 C19 102.1(2) . 1_545 ?
C2 Fe1 C3 41.0(3) . . ?
C2 Fe1 C4 68.5(4) . . ?
C2 Fe1 C5 68.2(3) . . ?
C2 Fe1 C6 41.5(3) . . ?
C2 Fe1 C8 115.8(3) . . ?
C2 Fe1 C9 110.3(3) . . ?
C2 Fe1 C10 133.2(4) . . ?
C2 Fe1 C11 170.9(4) . . ?
C2 Fe1 C12 148.1(4) . . ?
C3 Fe1 C9 116.5(4) . . ?
C3 Fe1 C10 109.8(4) . . ?
C4 Fe1 C3 40.6(3) . . ?
C4 Fe1 C9 147.5(4) . . ?
C4 Fe1 C10 115.8(4) . . ?
C5 Fe1 C3 67.7(4) . . ?
C5 Fe1 C4 39.7(4) . . ?
C5 Fe1 C9 172.3(4) . . ?
C5 Fe1 C10 146.4(5) . . ?
C5 Fe1 C11 115.0(4) . . ?
C6 Fe1 C3 69.6(4) . . ?
C6 Fe1 C4 68.9(4) . . ?
C6 Fe1 C5 40.9(4) . . ?
C6 Fe1 C8 107.8(4) . . ?
C6 Fe1 C9 133.1(4) . . ?
C6 Fe1 C10 172.4(4) . . ?
C6 Fe1 C11 146.3(4) . . ?
C6 Fe1 C12 114.2(4) . . ?
C8 Fe1 C3 148.4(4) . . ?
C8 Fe1 C4 169.9(4) . . ?
C8 Fe1 C5 131.8(4) . . ?
C8 Fe1 C9 41.4(3) . . ?
C8 Fe1 C10 68.5(4) . . ?
C8 Fe1 C11 68.9(4) . . ?
C9 Fe1 C10 39.9(4) . . ?
C11 Fe1 C3 131.1(4) . . ?
C11 Fe1 C4 108.1(4) . . ?
C11 Fe1 C9 67.6(4) . . ?
C11 Fe1 C10 39.7(4) . . ?
C12 Fe1 C3 169.1(4) . . ?
C12 Fe1 C4 129.8(4) . . ?
C12 Fe1 C5 107.8(4) . . ?
C12 Fe1 C8 41.9(4) . . ?
C12 Fe1 C9 69.2(4) . . ?
C12 Fe1 C10 67.9(4) . . ?
C12 Fe1 C11 40.5(4) . . ?
C14 Fe2 C15 41.4(3) . . ?
C14 Fe2 C16 68.8(3) . . ?
C14 Fe2 C17 68.9(3) . . ?
C14 Fe2 C18 40.7(3) . . ?
C14 Fe2 C21 149.8(3) . . ?
C14 Fe2 C22 117.2(3) . . ?
C14 Fe2 C23 108.7(3) . . ?
C14 Fe2 C24 129.5(3) . . ?
C15 Fe2 C16 40.3(3) . . ?
C15 Fe2 C17 68.4(3) . . ?
C15 Fe2 C18 68.7(3) . . ?
C15 Fe2 C21 167.6(3) . . ?
C15 Fe2 C22 150.4(3) . . ?
C15 Fe2 C23 117.6(3) . . ?
C15 Fe2 C24 107.7(3) . . ?
C16 Fe2 C17 40.6(3) . . ?
C16 Fe2 C21 129.5(3) . . ?
C16 Fe2 C22 168.5(3) . . ?
C16 Fe2 C23 149.9(3) . . ?
C16 Fe2 C24 116.5(3) . . ?
C18 Fe2 C16 68.5(3) . . ?
C18 Fe2 C17 41.0(3) . . ?
C18 Fe2 C21 117.1(3) . . ?
C18 Fe2 C22 109.0(3) . . ?
C18 Fe2 C23 130.2(3) . . ?
C18 Fe2 C24 168.4(3) . . ?
C20 Fe2 C14 167.9(3) . . ?
C20 Fe2 C15 128.7(3) . . ?
C20 Fe2 C16 107.9(3) . . ?
C20 Fe2 C17 116.7(3) . . ?
C20 Fe2 C18 150.2(3) . . ?
C20 Fe2 C21 41.1(3) . . ?
C20 Fe2 C22 68.4(3) . . ?
C20 Fe2 C23 68.0(3) . . ?
C20 Fe2 C24 40.5(3) . . ?
C21 Fe2 C17 108.2(4) . . ?
C21 Fe2 C22 40.6(3) . . ?
C21 Fe2 C23 68.0(3) . . ?
C21 Fe2 C24 68.8(3) . . ?
C22 Fe2 C17 130.3(4) . . ?
C22 Fe2 C23 40.1(3) . . ?
C22 Fe2 C24 68.3(3) . . ?
C23 Fe2 C17 168.7(3) . . ?
C24 Fe2 C17 149.2(3) . . ?
C24 Fe2 C23 40.7(3) . . ?
C26 Fe3 C27 40.1(4) . . ?
C26 Fe3 C28 68.0(4) . . ?
C26 Fe3 C29 67.6(4) . . ?
C26 Fe3 C32 109.6(4) . . ?
C26 Fe3 C34 150.1(4) . . ?
C26 Fe3 C35 168.6(5) . . ?
C26 Fe3 C36 131.2(4) . . ?
C27 Fe3 C28 40.6(4) . . ?
C27 Fe3 C29 67.3(4) . . ?
C27 Fe3 C34 118.5(5) . . ?
C27 Fe3 C35 149.6(5) . . ?
C27 Fe3 C36 170.6(4) . . ?
C28 Fe3 C29 40.0(4) . . ?
C28 Fe3 C35 116.4(4) . . ?
C30 Fe3 C26 41.7(3) . . ?
C30 Fe3 C27 68.3(4) . . ?
C30 Fe3 C28 67.5(4) . . ?
C30 Fe3 C29 39.1(4) . . ?
C30 Fe3 C32 116.5(4) . . ?
C30 Fe3 C34 167.4(5) . . ?
C30 Fe3 C35 128.6(5) . . ?
C30 Fe3 C36 107.2(4) . . ?
C32 Fe3 C27 132.6(4) . . ?
C32 Fe3 C28 171.7(4) . . ?
C32 Fe3 C29 147.5(4) . . ?
C32 Fe3 C34 67.8(4) . . ?
C32 Fe3 C35 67.6(4) . . ?
C32 Fe3 C36 41.0(3) . . ?
C33 Fe3 C26 117.9(4) . . ?
C33 Fe3 C27 110.7(4) . . ?
C33 Fe3 C28 132.1(4) . . ?
C33 Fe3 C29 169.8(5) . . ?
C33 Fe3 C30 150.6(4) . . ?
C33 Fe3 C32 41.1(3) . . ?
C33 Fe3 C34 39.9(4) . . ?
C33 Fe3 C35 67.8(5) . . ?
C33 Fe3 C36 68.8(4) . . ?
C34 Fe3 C28 110.0(5) . . ?
C34 Fe3 C29 131.3(5) . . ?
C34 Fe3 C35 40.3(4) . . ?
C35 Fe3 C29 108.5(5) . . ?
C36 Fe3 C28 146.5(4) . . ?
C36 Fe3 C29 114.8(4) . . ?
C36 Fe3 C34 67.6(5) . . ?
C36 Fe3 C35 39.5(4) . . ?
C1 O1 Sm1 136.9(5) . . ?
C1 O2 Sm1 132.9(5) . 3_666 ?
Sm2 O3 Sm1 98.67(18) . . ?
C7 O3 Sm1 134.3(5) . . ?
C7 O3 Sm2 90.9(4) . . ?
C7 O4 Sm2 91.4(5) . . ?
Sm1 O5 Sm1 100.90(17) . 3_666 ?
C13 O5 Sm1 85.3(4) . 3_666 ?
C13 O5 Sm1 173.5(5) . . ?
C13 O6 Sm1 102.3(4) . 3_666 ?
Sm1 O8 Sm2 97.74(17) 1_565 1_565 ?
C19 O8 Sm1 164.8(6) . 1_565 ?
C19 O8 Sm2 90.2(4) . 1_565 ?
C19 O7 Sm2 99.7(5) . 1_565 ?
C25 O9 Sm2 91.2(5) . . ?
Sm1 O10 Sm2 99.2(2) . . ?
C25 O10 Sm1 141.9(5) . . ?
C25 O10 Sm2 93.4(5) . . ?
C31 O11 Sm2 136.3(5) . . ?
C31 O12 Sm2 163.8(6) . 3_566 ?
Sm2 O13 H13A 83.9 . . ?
Sm2 O13 H13B 110.7 . . ?
H13A O13 H13B 114.5 . . ?
O1 C1 O2 126.0(8) . . ?
O1 C1 C2 115.7(7) . . ?
O2 C1 C2 118.2(7) . . ?
C1 C2 Fe1 118.9(5) . . ?
C3 C2 Fe1 70.8(5) . . ?
C3 C2 C1 127.6(7) . . ?
C3 C2 C6 108.9(8) . . ?
C6 C2 Fe1 69.5(5) . . ?
C6 C2 C1 122.9(8) . . ?
Fe1 C3 H3 127.2 . . ?
C2 C3 Fe1 68.2(4) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 Fe1 69.6(5) . . ?
C4 C3 C2 107.0(8) . . ?
C4 C3 H3 126.5 . . ?
Fe1 C4 H4 126.1 . . ?
C3 C4 Fe1 69.8(5) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 Fe1 69.8(6) . . ?
C5 C4 C3 108.3(9) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 127.3 . . ?
C4 C5 Fe1 70.4(6) . . ?
C4 C5 H5 125.0 . . ?
C4 C5 C6 110.0(8) . . ?
C6 C5 Fe1 68.9(5) . . ?
C6 C5 H5 125.0 . . ?
Fe1 C6 H6 125.3 . . ?
C2 C6 Fe1 69.0(5) . . ?
C2 C6 H6 127.1 . . ?
C5 C6 Fe1 70.2(6) . . ?
C5 C6 C2 105.8(8) . . ?
C5 C6 H6 127.1 . . ?
O3 C7 Sm2 62.0(4) . . ?
O3 C7 C8 120.3(7) . . ?
O4 C7 Sm2 61.8(4) . . ?
O4 C7 O3 120.7(8) . . ?
O4 C7 C8 118.7(8) . . ?
C8 C7 Sm2 156.5(5) . . ?
C7 C8 Fe1 126.5(6) . . ?
C9 C8 Fe1 70.1(5) . . ?
C9 C8 C7 127.4(8) . . ?
C9 C8 C12 106.2(8) . . ?
C12 C8 Fe1 68.7(5) . . ?
C12 C8 C7 126.4(8) . . ?
Fe1 C9 H9 126.4 . . ?
C8 C9 Fe1 68.5(5) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Fe1 70.8(6) . . ?
C10 C9 C8 108.3(9) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 127.8 . . ?
C9 C10 Fe1 69.2(5) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 Fe1 68.8(6) . . ?
C11 C10 C9 108.4(10) . . ?
C11 C10 H10 125.8 . . ?
Fe1 C11 H11 125.7 . . ?
C10 C11 Fe1 71.5(6) . . ?
C10 C11 H11 125.2 . . ?
C10 C11 C12 109.6(9) . . ?
C12 C11 Fe1 69.2(5) . . ?
C12 C11 H11 125.2 . . ?
Fe1 C12 H12 125.6 . . ?
C8 C12 Fe1 69.4(5) . . ?
C8 C12 H12 126.2 . . ?
C11 C12 Fe1 70.4(5) . . ?
C11 C12 C8 107.6(9) . . ?
C11 C12 H12 126.2 . . ?
O5 C13 Sm1 69.7(4) . 3_666 ?
O5 C13 O6 121.7(6) . . ?
O5 C13 C14 119.9(7) . . ?
O6 C13 Sm1 52.8(3) . 3_666 ?
O6 C13 C14 118.3(6) . . ?
C14 C13 Sm1 168.2(5) . 3_666 ?
C13 C14 Fe2 119.7(6) . . ?
C15 C14 Fe2 69.3(4) . . ?
C15 C14 C13 126.5(7) . . ?
C18 C14 Fe2 69.7(4) . . ?
C18 C14 C13 125.8(7) . . ?
C18 C14 C15 107.2(6) . . ?
Fe2 C15 H15 126.3 . . ?
C14 C15 Fe2 69.2(5) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 Fe2 70.0(5) . . ?
C16 C15 C14 108.1(7) . . ?
C16 C15 H15 126.0 . . ?
Fe2 C16 H16 125.8 . . ?
C15 C16 Fe2 69.6(5) . . ?
C15 C16 H16 125.4 . . ?
C15 C16 C17 109.2(7) . . ?
C17 C16 Fe2 70.8(5) . . ?
C17 C16 H16 125.4 . . ?
Fe2 C17 H17 127.9 . . ?
C16 C17 Fe2 68.6(5) . . ?
C16 C17 H17 126.7 . . ?
C16 C17 C18 106.5(7) . . ?
C18 C17 Fe2 68.2(5) . . ?
C18 C17 H17 126.7 . . ?
Fe2 C18 H18 125.6 . . ?
C14 C18 Fe2 69.6(4) . . ?
C14 C18 C17 108.9(7) . . ?
C14 C18 H18 125.5 . . ?
C17 C18 Fe2 70.8(5) . . ?
C17 C18 H18 125.5 . . ?
O8 C19 Sm2 64.6(4) . 1_565 ?
O8 C19 C20 119.4(7) . . ?
O7 C19 Sm2 55.6(4) . 1_565 ?
O7 C19 O8 120.2(7) . . ?
O7 C19 C20 120.4(7) . . ?
C20 C19 Sm2 175.9(5) . 1_565 ?
C19 C20 Fe2 123.5(6) . . ?
C21 C20 Fe2 70.2(5) . . ?
C21 C20 C19 126.6(7) . . ?
C24 C20 Fe2 71.1(4) . . ?
C24 C20 C19 124.1(7) . . ?
C24 C20 C21 109.2(7) . . ?
Fe2 C21 H21 126.3 . . ?
C20 C21 Fe2 68.7(5) . . ?
C20 C21 H21 126.5 . . ?
C22 C21 Fe2 70.0(5) . . ?
C22 C21 C20 107.0(7) . . ?
C22 C21 H21 126.5 . . ?
Fe2 C22 H22 126.1 . . ?
C21 C22 Fe2 69.3(5) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 Fe2 70.4(5) . . ?
C23 C22 C21 108.5(7) . . ?
C23 C22 H22 125.8 . . ?
Fe2 C23 H23 126.8 . . ?
C22 C23 Fe2 69.5(5) . . ?
C22 C23 H23 125.7 . . ?
C22 C23 C24 108.6(7) . . ?
C24 C23 Fe2 69.6(5) . . ?
C24 C23 H23 125.7 . . ?
Fe2 C24 H24 126.8 . . ?
C20 C24 Fe2 68.3(5) . . ?
C20 C24 C23 106.7(7) . . ?
C20 C24 H24 126.6 . . ?
C23 C24 Fe2 69.8(4) . . ?
C23 C24 H24 126.6 . . ?
O9 C25 Sm2 63.8(4) . . ?
O9 C25 O10 119.5(8) . . ?
O9 C25 C26 122.1(7) . . ?
O10 C25 Sm2 60.9(4) . . ?
O10 C25 C26 118.3(8) . . ?
C26 C25 Sm2 153.4(5) . . ?
C25 C26 Fe3 122.0(5) . . ?
C27 C26 Fe3 70.5(5) . . ?
C27 C26 C25 124.7(8) . . ?
C27 C26 C30 106.9(8) . . ?
C30 C26 Fe3 68.8(5) . . ?
C30 C26 C25 128.2(8) . . ?
Fe3 C27 H27 126.0 . . ?
C26 C27 Fe3 69.4(5) . . ?
C26 C27 H27 125.8 . . ?
C26 C27 C28 108.5(9) . . ?
C28 C27 Fe3 70.4(5) . . ?
C28 C27 H27 125.8 . . ?
Fe3 C28 H28 125.4 . . ?
C27 C28 Fe3 69.1(6) . . ?
C27 C28 H28 126.4 . . ?
C29 C28 Fe3 70.8(6) . . ?
C29 C28 C27 107.3(10) . . ?
C29 C28 H28 126.4 . . ?
Fe3 C29 H29 128.7 . . ?
C28 C29 Fe3 69.3(6) . . ?
C28 C29 H29 125.7 . . ?
C30 C29 Fe3 68.0(6) . . ?
C30 C29 C28 108.7(10) . . ?
C30 C29 H29 125.7 . . ?
Fe3 C30 H30 123.5 . . ?
C26 C30 Fe3 69.5(5) . . ?
C26 C30 H30 125.7 . . ?
C29 C30 Fe3 72.9(6) . . ?
C29 C30 C26 108.5(9) . . ?
C29 C30 H30 125.7 . . ?
O11 C31 C32 118.8(7) . . ?
O12 C31 O11 123.2(9) . . ?
O12 C31 C32 118.0(8) . . ?
C31 C32 Fe3 119.5(5) . . ?
C33 C32 Fe3 68.5(6) . . ?
C33 C32 C31 124.9(8) . . ?
C33 C32 C36 107.1(9) . . ?
C36 C32 Fe3 70.1(5) . . ?
C36 C32 C31 127.4(8) . . ?
Fe3 C33 H33 123.9 . . ?
C32 C33 Fe3 70.3(6) . . ?
C32 C33 H33 125.8 . . ?
C34 C33 Fe3 71.6(7) . . ?
C34 C33 C32 108.4(10) . . ?
C34 C33 H33 125.8 . . ?
Fe3 C34 H34 126.8 . . ?
C33 C34 Fe3 68.4(7) . . ?
C33 C34 H34 125.9 . . ?
C33 C34 C35 108.2(11) . . ?
C35 C34 Fe3 70.4(7) . . ?
C35 C34 H34 125.9 . . ?
Fe3 C35 H35 126.9 . . ?
C34 C35 Fe3 69.3(6) . . ?
C34 C35 H35 125.7 . . ?
C36 C35 Fe3 69.6(5) . . ?
C36 C35 C34 108.5(11) . . ?
C36 C35 H35 125.7 . . ?
Fe3 C36 H36 125.7 . . ?
C32 C36 Fe3 68.9(5) . . ?
C32 C36 H36 126.1 . . ?
C35 C36 Fe3 70.8(5) . . ?
C35 C36 C32 107.7(9) . . ?
C35 C36 H36 126.1 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C38 O14 H14 109.5 . . ?
C37 C38 H38A 103.2 . . ?
C37 C38 H38B 103.2 . . ?
O14 C38 C37 136(3) . . ?
O14 C38 H38A 103.2 . . ?
O14 C38 H38B 103.2 . . ?
H38A C38 H38B 105.1 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT413_150928b             
;
PROBLEM: Short Inter XH3 .. XHn???? H21????? ..H37B???????????? 1.76 Ang.? 
RESPONSE: This A alert of ?\%Short Inter XH3 .. XHn?+- resulted from the serious disorder of hydrogen atoms attached to EtOH.
;
_vrf_PLAT415_150928b             
;
PROBLEM: Short Inter D-H..H-X?????? H13A???? ..H38A???????????? 1.71 Ang.? 
RESPONSE: This A alert of ?\%Short Inter D-H..H-X?+- resulted from the serious disorder of hydrogen atoms attached to EtOH.
;
# end Validation Reply Form
